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 1iig_1_B DATA FIRST_RESID 302 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 302 S HA 0.000 nan 4.470 nan 0.000 0.327 302 S C 0.000 174.602 174.600 0.003 0.000 1.055 302 S CA 0.000 58.202 58.200 0.004 0.000 1.107 302 S CB 0.000 63.207 63.200 0.012 0.000 0.593 303 K N 0.632 121.041 120.400 0.016 0.000 2.340 303 K HA 0.802 5.122 4.320 0.000 0.000 0.244 303 K C -2.694 173.932 176.600 0.043 0.000 0.973 303 K CA -2.012 54.286 56.287 0.020 0.000 0.828 303 K CB 1.044 33.549 32.500 0.007 0.000 1.226 303 K HN 0.536 nan 8.250 nan 0.000 0.437 304 P HA 0.003 nan 4.420 nan 0.000 0.274 304 P C -1.179 176.171 177.300 0.083 0.000 1.246 304 P CA -0.568 62.567 63.100 0.058 0.000 0.795 304 P CB 0.507 32.241 31.700 0.057 0.000 1.006 305 Q N 2.125 121.974 119.800 0.082 0.000 2.255 305 Q HA 0.066 4.406 4.340 0.000 0.000 0.280 305 Q C -2.046 174.013 176.000 0.098 0.000 1.068 305 Q CA -1.275 54.580 55.803 0.087 0.000 0.911 305 Q CB 0.058 28.837 28.738 0.068 0.000 1.157 305 Q HN 0.231 nan 8.270 nan 0.000 0.380 306 P HA 0.211 nan 4.420 nan 0.000 0.274 306 P C -0.593 176.734 177.300 0.046 0.000 1.246 306 P CA 0.008 63.176 63.100 0.114 0.000 0.795 306 P CB 0.785 32.562 31.700 0.127 0.000 1.006 307 I N 0.187 120.783 120.570 0.044 0.000 2.569 307 I HA 0.572 4.742 4.170 0.000 0.000 0.296 307 I C -0.336 175.784 176.117 0.005 0.000 1.028 307 I CA -0.868 60.439 61.300 0.012 0.000 1.082 307 I CB 2.025 40.078 38.000 0.088 0.000 1.264 307 I HN 0.294 nan 8.210 nan 0.000 0.429 308 A N 5.136 127.930 122.820 -0.044 0.000 2.410 308 A HA 0.855 5.175 4.320 0.000 0.000 0.289 308 A C -0.774 176.899 177.584 0.149 0.000 1.200 308 A CA -0.437 51.629 52.037 0.048 0.000 0.751 308 A CB 0.978 19.892 19.000 -0.143 0.000 1.161 308 A HN 0.721 nan 8.150 nan 0.000 0.459 309 A N 1.734 124.676 122.820 0.203 0.000 2.330 309 A HA 0.840 5.161 4.320 0.000 0.000 0.327 309 A C 0.193 177.793 177.584 0.028 0.000 1.155 309 A CA -0.008 52.071 52.037 0.070 0.000 0.803 309 A CB 1.131 20.142 19.000 0.018 0.000 1.208 309 A HN 2.069 nan 8.150 nan 0.000 0.477 310 A N 2.278 124.928 122.820 -0.283 0.000 2.252 310 A HA 0.557 4.877 4.320 0.000 0.000 0.309 310 A C -0.125 177.232 177.584 -0.378 0.000 1.285 310 A CA -0.546 51.188 52.037 -0.504 0.000 0.900 310 A CB -0.083 18.335 19.000 -0.969 0.000 1.157 310 A HN 0.732 nan 8.150 nan 0.000 0.536 311 N N 3.168 121.762 118.700 -0.177 0.000 2.817 311 N HA 0.152 4.892 4.740 0.000 0.000 0.234 311 N C 0.256 175.783 175.510 0.028 0.000 1.066 311 N CA -0.699 52.291 53.050 -0.101 0.000 0.926 311 N CB 0.055 38.517 38.487 -0.042 0.000 1.176 311 N HN 0.691 nan 8.380 nan 0.000 0.506 312 W N 2.862 124.110 121.300 -0.087 0.000 2.421 312 W HA 0.034 4.695 4.660 0.000 0.000 0.270 312 W C 1.052 177.528 176.519 -0.073 0.000 1.233 312 W CA -0.010 57.292 57.345 -0.072 0.000 1.226 312 W CB -0.518 28.907 29.460 -0.059 0.000 1.121 312 W HN 0.464 nan 8.180 nan 0.000 0.579 313 K N -1.448 118.999 120.400 0.078 0.000 1.705 313 K HA -0.339 3.981 4.320 0.000 0.000 0.508 313 K C 0.181 176.791 176.600 0.017 0.000 1.840 313 K CA 1.196 57.471 56.287 -0.020 0.000 0.816 313 K CB -1.685 30.799 32.500 -0.027 0.000 1.348 313 K HN 0.053 nan 8.250 nan 0.000 0.681 314 C N 3.567 122.872 119.300 0.007 0.000 2.700 314 C HA 0.294 4.754 4.460 0.000 0.000 0.529 314 C C -0.606 174.403 174.990 0.033 0.000 1.093 314 C CA -0.250 58.779 59.018 0.018 0.000 1.320 314 C CB -2.269 25.483 27.740 0.018 0.000 1.478 314 C HN 0.368 nan 8.230 nan 0.000 0.598 315 N N 1.179 119.909 118.700 0.049 0.000 2.494 315 N HA 0.710 5.450 4.740 0.000 0.000 0.270 315 N C -0.551 174.959 175.510 0.000 0.000 1.285 315 N CA 0.463 53.520 53.050 0.012 0.000 0.812 315 N CB 2.115 40.593 38.487 -0.015 0.000 1.557 315 N HN 0.772 nan 8.380 nan 0.000 0.487 316 G N -0.210 108.548 108.800 -0.070 0.000 2.428 316 G HA2 0.167 4.127 3.960 0.000 0.000 0.681 316 G HA3 0.167 4.127 3.960 0.000 0.000 0.681 316 G C -1.431 173.411 174.900 -0.096 0.000 1.340 316 G CA -0.386 44.613 45.100 -0.167 0.000 0.915 316 G HN 0.626 nan 8.290 nan 0.000 0.645 317 S N -0.750 114.818 115.700 -0.221 0.000 2.632 317 S HA 0.621 5.091 4.470 0.000 0.000 0.289 317 S C 1.183 175.621 174.600 -0.270 0.000 1.115 317 S CA 0.271 58.378 58.200 -0.154 0.000 0.889 317 S CB 1.907 65.035 63.200 -0.120 0.000 1.116 317 S HN 0.741 nan 8.310 nan 0.000 0.486 318 Q N 0.692 120.398 119.800 -0.157 0.000 2.020 318 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 318 Q C 2.089 177.983 176.000 -0.176 0.000 0.982 318 Q CA 2.329 58.034 55.803 -0.163 0.000 0.838 318 Q CB -0.321 28.393 28.738 -0.040 0.000 0.899 318 Q HN 0.882 nan 8.270 nan 0.000 0.423 319 Q N 0.680 120.400 119.800 -0.134 0.000 2.050 319 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 319 Q C 2.015 177.911 176.000 -0.174 0.000 0.980 319 Q CA 2.158 57.885 55.803 -0.126 0.000 0.840 319 Q CB -0.824 27.861 28.738 -0.089 0.000 0.898 319 Q HN 0.276 nan 8.270 nan 0.000 0.424 320 S N 0.816 116.393 115.700 -0.205 0.000 2.374 320 S HA -0.173 4.297 4.470 0.000 0.000 0.227 320 S C 1.944 176.324 174.600 -0.365 0.000 1.037 320 S CA 1.511 59.555 58.200 -0.259 0.000 1.024 320 S CB -0.682 62.364 63.200 -0.257 0.000 0.861 320 S HN 0.470 nan 8.310 nan 0.000 0.456 321 L N 0.838 121.805 121.223 -0.427 0.000 2.209 321 L HA 0.051 4.392 4.340 0.000 0.000 0.207 321 L C 2.930 179.600 176.870 -0.334 0.000 1.094 321 L CA 0.835 55.356 54.840 -0.531 0.000 0.790 321 L CB -0.740 40.938 42.059 -0.635 0.000 0.932 321 L HN 0.321 nan 8.230 nan 0.000 0.447 322 S N 0.269 115.828 115.700 -0.236 0.000 2.353 322 S HA -0.228 4.242 4.470 0.000 0.000 0.222 322 S C 1.790 176.283 174.600 -0.178 0.000 1.035 322 S CA 1.642 59.746 58.200 -0.160 0.000 1.025 322 S CB -0.193 62.936 63.200 -0.117 0.000 0.902 322 S HN 0.448 nan 8.310 nan 0.000 0.440 323 E N 0.897 120.983 120.200 -0.189 0.000 2.048 323 E HA -0.211 4.139 4.350 0.000 0.000 0.202 323 E C 2.090 178.548 176.600 -0.235 0.000 1.021 323 E CA 1.567 57.862 56.400 -0.176 0.000 0.825 323 E CB -0.470 29.135 29.700 -0.159 0.000 0.756 323 E HN 0.334 nan 8.360 nan 0.000 0.454 324 L N 0.588 121.595 121.223 -0.359 0.000 2.013 324 L HA -0.233 4.107 4.340 0.000 0.000 0.212 324 L C 2.470 178.858 176.870 -0.802 0.000 1.073 324 L CA 1.346 55.840 54.840 -0.578 0.000 0.753 324 L CB -0.472 41.123 42.059 -0.774 0.000 0.890 324 L HN 0.170 nan 8.230 nan 0.000 0.432 325 I N -0.326 119.896 120.570 -0.579 0.000 2.208 325 I HA -0.324 3.846 4.170 0.000 0.000 0.245 325 I C 2.087 178.094 176.117 -0.183 0.000 1.097 325 I CA 1.265 62.350 61.300 -0.358 0.000 1.363 325 I CB -0.467 37.439 38.000 -0.157 0.000 1.051 325 I HN 0.317 nan 8.210 nan 0.000 0.413 326 D N 0.648 120.961 120.400 -0.146 0.000 2.117 326 D HA -0.177 4.464 4.640 0.000 0.000 0.197 326 D C 2.076 178.366 176.300 -0.017 0.000 0.987 326 D CA 1.067 55.027 54.000 -0.067 0.000 0.829 326 D CB -0.400 40.364 40.800 -0.060 0.000 0.961 326 D HN 0.262 nan 8.370 nan 0.000 0.460 327 L N 0.184 121.395 121.223 -0.019 0.000 1.971 327 L HA -0.233 4.107 4.340 0.000 0.000 0.215 327 L C 2.236 179.246 176.870 0.232 0.000 1.072 327 L CA 1.525 56.422 54.840 0.095 0.000 0.758 327 L CB -0.383 41.752 42.059 0.125 0.000 0.889 327 L HN -0.124 nan 8.230 nan 0.000 0.433 328 F N 0.566 120.501 119.950 -0.025 0.000 2.087 328 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 328 F C 2.512 178.219 175.800 -0.155 0.000 1.100 328 F CA 1.437 59.340 58.000 -0.161 0.000 1.226 328 F CB -1.879 36.824 39.000 -0.495 0.000 0.983 328 F HN 0.287 nan 8.300 nan 0.000 0.479 329 N N -0.008 118.740 118.700 0.080 0.000 2.223 329 N HA -0.137 4.604 4.740 0.000 0.000 0.185 329 N C 1.963 177.549 175.510 0.127 0.000 1.016 329 N CA 1.314 54.425 53.050 0.101 0.000 0.863 329 N CB -0.652 37.849 38.487 0.024 0.000 0.983 329 N HN 0.120 nan 8.380 nan 0.000 0.429 330 S N -0.389 115.379 115.700 0.113 0.000 2.423 330 S HA -0.016 4.454 4.470 0.000 0.000 0.231 330 S C 0.640 175.315 174.600 0.124 0.000 1.014 330 S CA 0.673 58.929 58.200 0.093 0.000 0.965 330 S CB -0.150 63.098 63.200 0.080 0.000 0.785 330 S HN 0.324 nan 8.310 nan 0.000 0.495 331 T N 3.262 117.938 114.554 0.203 0.000 2.851 331 T HA 0.230 4.580 4.350 0.000 0.000 0.298 331 T C 0.176 175.031 174.700 0.259 0.000 0.977 331 T CA -0.286 61.945 62.100 0.217 0.000 1.126 331 T CB 0.856 69.859 68.868 0.225 0.000 0.916 331 T HN 0.267 nan 8.240 nan 0.000 0.529 332 S N 3.427 119.226 115.700 0.165 0.000 2.415 332 S HA 0.448 4.918 4.470 0.000 0.000 0.313 332 S C -0.093 174.598 174.600 0.151 0.000 1.067 332 S CA -0.873 57.409 58.200 0.137 0.000 1.099 332 S CB -0.309 62.933 63.200 0.069 0.000 0.991 332 S HN 0.584 nan 8.310 nan 0.000 0.491 333 I N 4.168 124.862 120.570 0.207 0.000 2.269 333 I HA 0.183 4.354 4.170 0.000 0.000 0.293 333 I C 1.112 177.260 176.117 0.052 0.000 1.106 333 I CA -0.430 60.929 61.300 0.100 0.000 1.248 333 I CB 0.276 38.282 38.000 0.011 0.000 1.444 333 I HN 0.667 nan 8.210 nan 0.000 0.497 334 N N 4.068 122.819 118.700 0.085 0.000 2.331 334 N HA -0.102 4.638 4.740 0.000 0.000 0.180 334 N C 0.668 176.236 175.510 0.096 0.000 1.019 334 N CA 0.873 53.975 53.050 0.086 0.000 0.881 334 N CB 0.036 38.570 38.487 0.079 0.000 0.972 334 N HN 0.632 nan 8.380 nan 0.000 0.435 335 H N 0.050 119.118 119.070 -0.002 0.000 2.502 335 H HA 0.273 4.829 4.556 0.001 0.000 0.338 335 H C -1.100 174.217 175.328 -0.018 0.000 1.155 335 H CA -0.573 55.468 56.048 -0.012 0.000 1.237 335 H CB 0.970 30.714 29.762 -0.028 0.000 1.534 335 H HN -0.199 nan 8.280 nan 0.000 0.523 336 D N 1.994 122.383 120.400 -0.019 0.000 2.346 336 D HA 0.218 4.858 4.640 0.000 0.000 0.267 336 D C -0.918 175.319 176.300 -0.106 0.000 1.320 336 D CA 0.077 54.033 54.000 -0.073 0.000 0.951 336 D CB -0.090 40.719 40.800 0.016 0.000 1.079 336 D HN 0.384 nan 8.370 nan 0.000 0.509 337 V N 3.686 123.426 119.914 -0.290 0.000 2.841 337 V HA 0.415 4.535 4.120 0.000 0.000 0.310 337 V C -1.350 174.596 176.094 -0.247 0.000 1.090 337 V CA -0.832 61.310 62.300 -0.264 0.000 0.930 337 V CB 2.084 33.660 31.823 -0.412 0.000 1.014 337 V HN 0.502 nan 8.190 nan 0.000 0.425 338 Q N 5.016 124.705 119.800 -0.184 0.000 2.331 338 Q HA 0.492 4.832 4.340 0.000 0.000 0.257 338 Q C -1.064 174.722 176.000 -0.357 0.000 0.957 338 Q CA -0.069 55.599 55.803 -0.225 0.000 0.923 338 Q CB 0.952 29.628 28.738 -0.103 0.000 1.212 338 Q HN 0.871 nan 8.270 nan 0.000 0.443 339 C N 4.109 123.072 119.300 -0.561 0.000 2.330 339 C HA 0.757 5.217 4.460 0.000 0.000 0.344 339 C C -0.371 174.236 174.990 -0.637 0.000 1.273 339 C CA -0.792 57.769 59.018 -0.761 0.000 1.879 339 C CB 0.268 27.046 27.740 -1.605 0.000 2.376 339 C HN 0.670 nan 8.230 nan 0.000 0.534 340 V N 3.980 123.630 119.914 -0.439 0.000 2.680 340 V HA 0.563 4.683 4.120 0.000 0.000 0.309 340 V C -0.400 175.526 176.094 -0.281 0.000 1.052 340 V CA -0.520 61.534 62.300 -0.410 0.000 0.908 340 V CB 1.857 33.403 31.823 -0.461 0.000 1.001 340 V HN 0.615 nan 8.190 nan 0.000 0.431 341 V N 3.579 123.335 119.914 -0.263 0.000 2.325 341 V HA 0.634 4.754 4.120 0.000 0.000 0.280 341 V C 0.359 176.207 176.094 -0.410 0.000 1.016 341 V CA -0.435 61.615 62.300 -0.415 0.000 0.818 341 V CB 1.542 33.121 31.823 -0.406 0.000 1.019 341 V HN 1.007 nan 8.190 nan 0.000 0.434 342 A N 4.536 127.103 122.820 -0.423 0.000 2.294 342 A HA 0.728 5.048 4.320 0.000 0.000 0.316 342 A C 0.536 177.956 177.584 -0.273 0.000 1.359 342 A CA -0.183 51.698 52.037 -0.260 0.000 0.956 342 A CB 0.294 19.195 19.000 -0.166 0.000 1.155 342 A HN 0.887 nan 8.150 nan 0.000 0.544 343 S N 1.747 117.370 115.700 -0.129 0.000 2.745 343 S HA 0.730 5.200 4.470 0.000 0.000 0.292 343 S C 0.554 175.196 174.600 0.070 0.000 1.133 343 S CA 0.067 58.359 58.200 0.153 0.000 0.998 343 S CB 0.659 64.075 63.200 0.360 0.000 1.087 343 S HN 1.257 nan 8.310 nan 0.000 0.551 344 T N -0.922 113.721 114.554 0.149 0.000 2.795 344 T HA 0.186 4.536 4.350 0.000 0.000 0.314 344 T C 0.728 175.391 174.700 -0.061 0.000 1.069 344 T CA -0.199 61.865 62.100 -0.060 0.000 1.071 344 T CB -0.382 68.455 68.868 -0.052 0.000 0.988 344 T HN 0.422 nan 8.240 nan 0.000 0.543 345 F N 0.672 120.590 119.950 -0.054 0.000 2.095 345 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 345 F C 2.773 178.493 175.800 -0.133 0.000 1.104 345 F CA 0.769 58.716 58.000 -0.088 0.000 1.232 345 F CB -1.349 37.585 39.000 -0.110 0.000 0.987 345 F HN 0.356 nan 8.300 nan 0.000 0.475 346 V N -0.753 119.161 119.914 0.001 0.000 2.660 346 V HA -0.301 3.819 4.120 0.000 0.000 0.257 346 V C 1.229 177.224 176.094 -0.164 0.000 1.088 346 V CA 2.126 64.326 62.300 -0.167 0.000 1.106 346 V CB -0.929 30.711 31.823 -0.305 0.000 0.686 346 V HN 0.501 nan 8.190 nan 0.000 0.481 347 H N -2.087 117.047 119.070 0.106 0.000 2.592 347 H HA 0.306 4.862 4.556 -0.000 0.000 0.279 347 H C 1.716 177.144 175.328 0.167 0.000 1.089 347 H CA -0.315 55.808 56.048 0.126 0.000 1.150 347 H CB 0.281 30.128 29.762 0.140 0.000 1.575 347 H HN 0.283 nan 8.280 nan 0.000 0.547 348 L N 0.202 121.583 121.223 0.262 0.000 2.141 348 L HA -0.106 4.234 4.340 0.000 0.000 0.209 348 L C 2.596 179.723 176.870 0.428 0.000 1.094 348 L CA 0.925 55.954 54.840 0.316 0.000 0.763 348 L CB -0.242 42.002 42.059 0.308 0.000 0.908 348 L HN 0.415 nan 8.230 nan 0.000 0.437 349 A N 0.063 123.151 122.820 0.446 0.000 1.845 349 A HA -0.276 4.044 4.320 0.000 0.000 0.215 349 A C 2.350 180.080 177.584 0.242 0.000 1.195 349 A CA 1.941 54.242 52.037 0.440 0.000 0.616 349 A CB -0.618 18.638 19.000 0.428 0.000 0.832 349 A HN 0.393 nan 8.150 nan 0.000 0.443 350 M N -0.161 119.568 119.600 0.215 0.000 2.202 350 M HA -0.154 4.326 4.480 0.000 0.000 0.262 350 M C 1.841 178.219 176.300 0.131 0.000 1.063 350 M CA 2.277 57.666 55.300 0.148 0.000 1.097 350 M CB -0.517 32.167 32.600 0.141 0.000 1.382 350 M HN 0.469 nan 8.290 nan 0.000 0.413 351 T N 0.164 114.823 114.554 0.175 0.000 2.812 351 T HA -0.139 4.212 4.350 0.000 0.000 0.264 351 T C 1.735 176.497 174.700 0.102 0.000 1.042 351 T CA 1.513 63.702 62.100 0.147 0.000 1.140 351 T CB -0.192 68.782 68.868 0.177 0.000 0.870 351 T HN 0.446 nan 8.240 nan 0.000 0.445 352 K N 0.877 121.346 120.400 0.114 0.000 2.148 352 K HA -0.084 4.236 4.320 0.000 0.000 0.204 352 K C 2.403 179.019 176.600 0.027 0.000 1.050 352 K CA 1.024 57.349 56.287 0.062 0.000 0.942 352 K CB 0.058 32.585 32.500 0.045 0.000 0.724 352 K HN 0.259 nan 8.250 nan 0.000 0.446 353 E N 0.388 120.611 120.200 0.038 0.000 2.170 353 E HA -0.135 4.215 4.350 0.000 0.000 0.191 353 E C 1.885 178.495 176.600 0.017 0.000 0.981 353 E CA 0.744 57.155 56.400 0.019 0.000 0.830 353 E CB 0.211 29.929 29.700 0.030 0.000 0.775 353 E HN 0.213 nan 8.360 nan 0.000 0.470 354 R N -0.051 120.463 120.500 0.024 0.000 2.175 354 R HA 0.138 4.478 4.340 0.000 0.000 0.202 354 R C 0.904 177.206 176.300 0.004 0.000 1.018 354 R CA -0.166 55.941 56.100 0.011 0.000 1.029 354 R CB 0.266 30.569 30.300 0.005 0.000 0.959 354 R HN 0.089 nan 8.270 nan 0.000 0.480 355 L N 2.719 123.951 121.223 0.015 0.000 2.433 355 L HA 0.080 4.420 4.340 0.000 0.000 0.284 355 L C 0.700 177.585 176.870 0.024 0.000 1.120 355 L CA 0.763 55.606 54.840 0.005 0.000 0.879 355 L CB 1.015 43.082 42.059 0.013 0.000 1.232 355 L HN 0.215 nan 8.230 nan 0.000 0.454 356 S N 3.813 119.528 115.700 0.024 0.000 2.456 356 S HA -0.036 4.434 4.470 0.000 0.000 0.224 356 S C 0.989 175.647 174.600 0.096 0.000 1.035 356 S CA -0.097 58.128 58.200 0.042 0.000 0.940 356 S CB -0.271 62.939 63.200 0.017 0.000 0.799 356 S HN 0.760 nan 8.310 nan 0.000 0.508 357 H N 4.581 123.645 119.070 -0.010 0.000 3.125 357 H HA 0.134 4.690 4.556 0.000 0.000 0.310 357 H C -1.741 173.674 175.328 0.143 0.000 0.980 357 H CA -0.838 55.247 56.048 0.062 0.000 1.422 357 H CB 1.180 30.955 29.762 0.022 0.000 1.432 357 H HN 0.198 nan 8.280 nan 0.000 0.577 358 P HA -0.057 nan 4.420 nan 0.000 0.226 358 P C 0.687 178.146 177.300 0.265 0.000 1.153 358 P CA 1.147 64.398 63.100 0.252 0.000 0.777 358 P CB 0.347 32.117 31.700 0.117 0.000 0.794 359 K N -1.429 119.234 120.400 0.438 0.000 2.404 359 K HA 0.135 4.455 4.320 0.000 0.000 0.194 359 K C -0.066 176.417 176.600 -0.195 0.000 1.023 359 K CA 0.110 56.430 56.287 0.056 0.000 1.094 359 K CB 0.010 32.478 32.500 -0.053 0.000 0.841 359 K HN 0.163 nan 8.250 nan 0.000 0.523 360 F N 0.858 120.729 119.950 -0.132 0.000 2.469 360 F HA 0.235 4.761 4.527 -0.001 0.000 0.332 360 F C 0.214 175.917 175.800 -0.162 0.000 1.103 360 F CA -1.332 56.562 58.000 -0.177 0.000 0.979 360 F CB 1.418 40.341 39.000 -0.129 0.000 1.137 360 F HN -0.314 nan 8.300 nan 0.000 0.463 361 V N 2.651 122.482 119.914 -0.137 0.000 2.815 361 V HA 0.616 4.736 4.120 0.000 0.000 0.314 361 V C -0.678 175.310 176.094 -0.175 0.000 1.064 361 V CA -0.913 61.259 62.300 -0.213 0.000 0.952 361 V CB 2.153 33.638 31.823 -0.563 0.000 1.020 361 V HN 0.716 nan 8.190 nan 0.000 0.439 362 I N 2.577 123.099 120.570 -0.080 0.000 2.392 362 I HA 0.873 5.043 4.170 0.000 0.000 0.295 362 I C -0.140 175.993 176.117 0.027 0.000 0.985 362 I CA -0.236 61.042 61.300 -0.036 0.000 1.221 362 I CB 1.153 39.164 38.000 0.018 0.000 1.366 362 I HN 1.118 nan 8.210 nan 0.000 0.467 363 A N 6.047 128.881 122.820 0.024 0.000 2.413 363 A HA 0.886 5.206 4.320 0.000 0.000 0.307 363 A C -0.693 176.949 177.584 0.097 0.000 1.087 363 A CA -0.524 51.600 52.037 0.144 0.000 0.750 363 A CB 1.429 20.506 19.000 0.128 0.000 1.296 363 A HN 1.040 nan 8.150 nan 0.000 0.423 364 A N 0.068 122.977 122.820 0.148 0.000 2.293 364 A HA 0.564 4.884 4.320 0.000 0.000 0.302 364 A C 0.430 177.964 177.584 -0.084 0.000 1.119 364 A CA -0.399 51.659 52.037 0.035 0.000 0.823 364 A CB 0.446 19.562 19.000 0.192 0.000 1.097 364 A HN 0.860 nan 8.150 nan 0.000 0.491 365 Q N 0.110 119.738 119.800 -0.286 0.000 2.425 365 Q HA 0.119 4.459 4.340 0.000 0.000 0.204 365 Q C 0.312 176.196 176.000 -0.194 0.000 0.933 365 Q CA 0.414 56.065 55.803 -0.253 0.000 0.939 365 Q CB 0.190 28.736 28.738 -0.320 0.000 1.044 365 Q HN 0.768 nan 8.270 nan 0.000 0.513 366 N N -1.496 117.111 118.700 -0.155 0.000 3.717 366 N HA 0.437 5.177 4.740 0.000 0.000 0.239 366 N C -2.171 173.439 175.510 0.168 0.000 1.388 366 N CA 0.170 53.207 53.050 -0.022 0.000 0.828 366 N CB 1.042 39.506 38.487 -0.037 0.000 1.468 366 N HN -0.026 nan 8.380 nan 0.000 0.445 367 A N 0.458 123.326 122.820 0.080 0.000 2.522 367 A HA 0.509 4.829 4.320 0.000 0.000 0.294 367 A C -1.645 175.886 177.584 -0.089 0.000 1.001 367 A CA -0.683 51.363 52.037 0.016 0.000 0.642 367 A CB 0.251 19.197 19.000 -0.090 0.000 1.326 367 A HN 0.639 nan 8.150 nan 0.000 0.435 368 I N -1.491 118.995 120.570 -0.140 0.000 2.750 368 I HA 0.796 4.966 4.170 0.000 0.000 0.308 368 I C 1.136 177.141 176.117 -0.187 0.000 1.016 368 I CA -0.481 60.698 61.300 -0.202 0.000 1.098 368 I CB 1.879 39.690 38.000 -0.315 0.000 1.279 368 I HN 0.935 nan 8.210 nan 0.000 0.454 369 A N 3.671 126.381 122.820 -0.184 0.000 1.851 369 A HA -0.100 4.220 4.320 0.000 0.000 0.216 369 A C 0.933 178.461 177.584 -0.093 0.000 1.195 369 A CA 1.717 53.673 52.037 -0.135 0.000 0.622 369 A CB -0.621 18.308 19.000 -0.118 0.000 0.831 369 A HN 0.824 nan 8.150 nan 0.000 0.444 370 K N -0.761 119.580 120.400 -0.098 0.000 2.340 370 K HA 0.689 5.009 4.320 0.000 0.000 0.244 370 K C -0.594 176.028 176.600 0.037 0.000 0.973 370 K CA -0.490 55.789 56.287 -0.014 0.000 0.828 370 K CB 1.154 33.672 32.500 0.030 0.000 1.226 370 K HN -0.002 nan 8.250 nan 0.000 0.437 371 S N -0.083 115.670 115.700 0.089 0.000 2.592 371 S HA 0.760 5.230 4.470 0.000 0.000 0.271 371 S C 0.290 175.034 174.600 0.240 0.000 1.326 371 S CA 0.247 58.534 58.200 0.144 0.000 1.024 371 S CB 0.901 64.147 63.200 0.076 0.000 0.921 371 S HN 0.886 nan 8.310 nan 0.000 0.527 372 G N 0.078 109.034 108.800 0.260 0.000 2.452 372 G HA2 0.454 4.414 3.960 0.000 0.000 0.224 372 G HA3 0.454 4.414 3.960 0.000 0.000 0.224 372 G C -1.442 173.336 174.900 -0.203 0.000 1.208 372 G CA -0.232 44.893 45.100 0.041 0.000 0.946 372 G HN 0.915 nan 8.290 nan 0.000 0.481 373 A N 0.059 122.480 122.820 -0.665 0.000 2.922 373 A HA 0.688 5.008 4.320 0.000 0.000 0.298 373 A C -1.005 175.967 177.584 -1.019 0.000 1.588 373 A CA -0.098 51.556 52.037 -0.638 0.000 1.288 373 A CB -1.199 17.535 19.000 -0.442 0.000 1.130 373 A HN 0.834 nan 8.150 nan 0.000 0.557 374 F N 0.594 120.524 119.950 -0.032 0.000 2.794 374 F HA 0.193 4.720 4.527 -0.000 0.000 0.353 374 F C 0.613 176.386 175.800 -0.044 0.000 1.371 374 F CA -0.640 57.340 58.000 -0.034 0.000 1.173 374 F CB 0.663 39.639 39.000 -0.040 0.000 1.693 374 F HN 0.190 nan 8.300 nan 0.000 0.606 375 T N 1.332 115.923 114.554 0.062 0.000 2.792 375 T HA 0.375 4.725 4.350 0.000 0.000 0.286 375 T C 1.118 175.836 174.700 0.030 0.000 0.970 375 T CA 1.805 63.917 62.100 0.021 0.000 1.187 375 T CB 0.351 69.218 68.868 -0.002 0.000 0.915 375 T HN 1.006 nan 8.240 nan 0.000 0.529 376 G N 3.684 112.486 108.800 0.002 0.000 2.313 376 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 376 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 376 G C 0.040 174.915 174.900 -0.041 0.000 1.023 376 G CA -0.558 44.536 45.100 -0.011 0.000 0.626 376 G HN 0.592 nan 8.290 nan 0.000 0.503 377 E N 0.347 120.531 120.200 -0.025 0.000 2.318 377 E HA 0.583 4.934 4.350 0.000 0.000 0.265 377 E C -0.098 176.391 176.600 -0.185 0.000 1.069 377 E CA -0.329 56.023 56.400 -0.080 0.000 0.893 377 E CB 2.132 31.813 29.700 -0.031 0.000 1.076 377 E HN 0.310 nan 8.360 nan 0.000 0.414 378 V N 1.608 121.328 119.914 -0.323 0.000 2.495 378 V HA 0.255 4.375 4.120 0.000 0.000 0.298 378 V C 0.285 176.242 176.094 -0.229 0.000 1.031 378 V CA -0.756 61.295 62.300 -0.414 0.000 0.871 378 V CB 1.585 32.837 31.823 -0.952 0.000 0.988 378 V HN 0.738 nan 8.190 nan 0.000 0.432 379 S N 4.455 120.067 115.700 -0.147 0.000 2.687 379 S HA 0.587 5.057 4.470 0.000 0.000 0.283 379 S C 0.986 175.558 174.600 -0.047 0.000 1.170 379 S CA -0.787 57.358 58.200 -0.091 0.000 1.008 379 S CB 1.257 64.433 63.200 -0.041 0.000 1.026 379 S HN 0.492 nan 8.310 nan 0.000 0.541 380 L N 0.539 121.731 121.223 -0.052 0.000 2.012 380 L HA -0.012 4.328 4.340 0.000 0.000 0.210 380 L C -0.722 176.250 176.870 0.170 0.000 1.073 380 L CA 1.234 56.078 54.840 0.007 0.000 0.748 380 L CB -1.917 40.099 42.059 -0.073 0.000 0.891 380 L HN 0.498 nan 8.230 nan 0.000 0.431 381 P HA -0.159 nan 4.420 nan 0.000 0.218 381 P C 1.796 179.161 177.300 0.107 0.000 1.148 381 P CA 1.483 64.648 63.100 0.108 0.000 0.822 381 P CB 0.051 31.792 31.700 0.068 0.000 0.784 382 I N -1.336 119.278 120.570 0.074 0.000 2.202 382 I HA -0.222 3.948 4.170 0.000 0.000 0.242 382 I C 2.345 178.535 176.117 0.121 0.000 1.091 382 I CA 1.316 62.649 61.300 0.054 0.000 1.368 382 I CB -0.737 37.244 38.000 -0.032 0.000 1.058 382 I HN -0.163 nan 8.210 nan 0.000 0.410 383 L N 0.288 121.613 121.223 0.170 0.000 2.012 383 L HA -0.262 4.078 4.340 0.000 0.000 0.210 383 L C 2.595 179.658 176.870 0.323 0.000 1.073 383 L CA 1.552 56.576 54.840 0.307 0.000 0.748 383 L CB -0.799 41.523 42.059 0.439 0.000 0.891 383 L HN 0.202 nan 8.230 nan 0.000 0.431 384 K N 0.570 121.148 120.400 0.297 0.000 2.063 384 K HA -0.288 4.032 4.320 0.000 0.000 0.208 384 K C 1.807 178.457 176.600 0.084 0.000 1.048 384 K CA 2.246 58.592 56.287 0.097 0.000 0.928 384 K CB -0.175 32.380 32.500 0.093 0.000 0.713 384 K HN 0.358 nan 8.250 nan 0.000 0.442 385 D N -0.540 119.937 120.400 0.128 0.000 2.123 385 D HA -0.219 4.421 4.640 0.000 0.000 0.196 385 D C 1.472 177.874 176.300 0.171 0.000 0.992 385 D CA 0.990 55.064 54.000 0.123 0.000 0.833 385 D CB -0.143 40.729 40.800 0.120 0.000 0.954 385 D HN 0.236 nan 8.370 nan 0.000 0.455 386 F N 0.095 120.071 119.950 0.044 0.000 2.816 386 F HA 0.238 4.766 4.527 0.002 0.000 0.302 386 F C 1.663 177.490 175.800 0.046 0.000 1.178 386 F CA 0.856 58.885 58.000 0.049 0.000 1.421 386 F CB 0.077 39.118 39.000 0.069 0.000 1.114 386 F HN 0.170 nan 8.300 nan 0.000 0.573 387 G N 0.849 109.679 108.800 0.050 0.000 2.160 387 G HA2 -0.240 3.720 3.960 0.000 0.000 0.251 387 G HA3 -0.240 3.720 3.960 0.000 0.000 0.251 387 G C -0.204 174.723 174.900 0.044 0.000 1.008 387 G CA 0.270 45.358 45.100 -0.020 0.000 0.724 387 G HN 0.238 nan 8.290 nan 0.000 0.514 388 V N 0.863 120.856 119.914 0.131 0.000 2.370 388 V HA 0.440 4.560 4.120 0.000 0.000 0.279 388 V C 0.595 176.669 176.094 -0.034 0.000 1.029 388 V CA -0.556 61.854 62.300 0.183 0.000 0.870 388 V CB 1.611 33.648 31.823 0.357 0.000 0.984 388 V HN 0.327 nan 8.190 nan 0.000 0.451 389 N N 2.737 121.427 118.700 -0.017 0.000 2.170 389 N HA 0.134 4.874 4.740 0.000 0.000 0.222 389 N C -0.812 174.722 175.510 0.041 0.000 1.218 389 N CA 0.093 52.962 53.050 -0.301 0.000 0.889 389 N CB 0.977 39.395 38.487 -0.114 0.000 1.083 389 N HN 0.623 nan 8.380 nan 0.000 0.520 390 W N 0.808 122.242 121.300 0.222 0.000 2.915 390 W HA 0.625 5.285 4.660 -0.001 0.000 0.337 390 W C -0.748 175.967 176.519 0.327 0.000 1.102 390 W CA -0.579 56.933 57.345 0.279 0.000 1.224 390 W CB 1.235 30.764 29.460 0.114 0.000 1.416 390 W HN -0.251 nan 8.180 nan 0.000 0.503 391 I N 2.086 122.888 120.570 0.387 0.000 2.752 391 I HA 0.558 4.728 4.170 0.000 0.000 0.295 391 I C -1.573 174.601 176.117 0.094 0.000 1.219 391 I CA -0.869 60.523 61.300 0.153 0.000 1.030 391 I CB 1.944 39.878 38.000 -0.111 0.000 1.259 391 I HN 0.079 nan 8.210 nan 0.000 0.423 392 V N 7.909 127.854 119.914 0.051 0.000 2.364 392 V HA 0.476 4.596 4.120 0.000 0.000 0.272 392 V C -0.138 175.951 176.094 -0.009 0.000 1.036 392 V CA -0.263 62.057 62.300 0.034 0.000 0.880 392 V CB 0.829 32.669 31.823 0.030 0.000 0.991 392 V HN 0.509 nan 8.190 nan 0.000 0.460 393 L N 3.317 124.526 121.223 -0.023 0.000 2.323 393 L HA 0.846 5.186 4.340 0.000 0.000 0.265 393 L C 1.097 177.949 176.870 -0.031 0.000 1.012 393 L CA -0.325 54.489 54.840 -0.043 0.000 0.820 393 L CB 1.717 43.725 42.059 -0.086 0.000 1.334 393 L HN 0.734 nan 8.230 nan 0.000 0.427 394 G N -0.317 108.466 108.800 -0.028 0.000 2.160 394 G HA2 -0.260 3.700 3.960 0.000 0.000 0.251 394 G HA3 -0.260 3.700 3.960 0.000 0.000 0.251 394 G C 0.257 175.135 174.900 -0.036 0.000 1.008 394 G CA -0.018 45.060 45.100 -0.036 0.000 0.724 394 G HN 0.777 nan 8.290 nan 0.000 0.514 395 H N 0.860 119.884 119.070 -0.076 0.000 2.972 395 H HA 0.218 4.774 4.556 0.000 0.000 0.343 395 H C 1.859 177.125 175.328 -0.105 0.000 1.054 395 H CA 1.092 57.087 56.048 -0.089 0.000 1.412 395 H CB 1.027 30.738 29.762 -0.085 0.000 1.385 395 H HN 0.244 nan 8.280 nan 0.000 0.600 396 S N 3.220 118.646 115.700 -0.456 0.000 2.400 396 S HA -0.227 4.243 4.470 0.000 0.000 0.234 396 S C 1.454 175.976 174.600 -0.130 0.000 1.049 396 S CA 2.099 60.141 58.200 -0.265 0.000 1.039 396 S CB -0.028 62.959 63.200 -0.354 0.000 0.856 396 S HN 0.791 nan 8.310 nan 0.000 0.465 397 E N -0.311 119.937 120.200 0.080 0.000 2.371 397 E HA 0.069 4.420 4.350 0.000 0.000 0.194 397 E C 2.432 178.927 176.600 -0.175 0.000 1.012 397 E CA 0.309 56.522 56.400 -0.311 0.000 0.860 397 E CB 0.064 29.646 29.700 -0.197 0.000 0.811 397 E HN 0.460 nan 8.360 nan 0.000 0.502 398 R N 0.353 120.892 120.500 0.064 0.000 2.128 398 R HA 0.152 4.492 4.340 0.000 0.000 0.211 398 R C 2.163 178.541 176.300 0.130 0.000 1.067 398 R CA 0.242 56.463 56.100 0.202 0.000 1.010 398 R CB 0.029 30.392 30.300 0.104 0.000 0.922 398 R HN 0.057 nan 8.270 nan 0.000 0.457 399 R N 0.836 121.346 120.500 0.017 0.000 2.070 399 R HA -0.080 4.260 4.340 0.000 0.000 0.233 399 R C 2.305 178.587 176.300 -0.031 0.000 1.137 399 R CA 1.660 57.752 56.100 -0.014 0.000 0.945 399 R CB -0.393 29.876 30.300 -0.052 0.000 0.845 399 R HN 0.137 nan 8.270 nan 0.000 0.430 400 A N 0.935 123.691 122.820 -0.108 0.000 1.821 400 A HA -0.175 4.145 4.320 0.000 0.000 0.215 400 A C 2.029 179.584 177.584 -0.048 0.000 1.216 400 A CA 1.352 53.320 52.037 -0.116 0.000 0.615 400 A CB -1.054 17.789 19.000 -0.262 0.000 0.862 400 A HN 0.301 nan 8.150 nan 0.000 0.450 401 Y N -1.036 119.181 120.300 -0.138 0.000 2.114 401 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 401 Y C 1.651 177.221 175.900 -0.549 0.000 1.143 401 Y CA 0.949 58.783 58.100 -0.443 0.000 1.135 401 Y CB -1.427 36.574 38.460 -0.766 0.000 0.980 401 Y HN 0.429 nan 8.280 nan 0.000 0.499 402 Y N 0.189 120.576 120.300 0.145 0.000 2.801 402 Y HA 0.486 5.036 4.550 0.001 0.000 0.340 402 Y C 1.562 177.487 175.900 0.042 0.000 1.088 402 Y CA -0.986 57.165 58.100 0.086 0.000 1.444 402 Y CB -0.373 38.132 38.460 0.076 0.000 1.251 402 Y HN 0.259 nan 8.280 nan 0.000 0.522 403 G N 1.142 110.000 108.800 0.096 0.000 2.441 403 G HA2 -0.329 3.631 3.960 0.000 0.000 0.298 403 G HA3 -0.329 3.631 3.960 0.000 0.000 0.298 403 G C -0.132 174.802 174.900 0.057 0.000 0.949 403 G CA 0.081 45.218 45.100 0.061 0.000 1.072 403 G HN 0.593 nan 8.290 nan 0.000 0.512 404 E N 1.258 121.492 120.200 0.056 0.000 2.052 404 E HA 0.287 4.637 4.350 0.000 0.000 0.283 404 E C 1.178 177.779 176.600 0.002 0.000 1.071 404 E CA 0.183 56.599 56.400 0.025 0.000 0.851 404 E CB 0.433 30.145 29.700 0.021 0.000 1.066 404 E HN 0.522 nan 8.360 nan 0.000 0.396 405 T N 0.588 115.140 114.554 -0.003 0.000 2.828 405 T HA 0.087 4.437 4.350 0.000 0.000 0.290 405 T C 1.150 175.837 174.700 -0.022 0.000 1.019 405 T CA -0.841 61.253 62.100 -0.010 0.000 1.031 405 T CB 0.759 69.624 68.868 -0.005 0.000 1.001 405 T HN 0.205 nan 8.240 nan 0.000 0.531 406 N N 0.765 119.450 118.700 -0.025 0.000 2.258 406 N HA -0.113 4.627 4.740 0.000 0.000 0.187 406 N C 1.600 177.090 175.510 -0.033 0.000 1.012 406 N CA 1.083 54.112 53.050 -0.034 0.000 0.870 406 N CB -0.418 38.049 38.487 -0.034 0.000 0.977 406 N HN 0.669 nan 8.380 nan 0.000 0.434 407 E N 0.684 120.869 120.200 -0.024 0.000 2.028 407 E HA 0.020 4.370 4.350 0.000 0.000 0.191 407 E C 2.105 178.686 176.600 -0.032 0.000 0.988 407 E CA 0.449 56.835 56.400 -0.023 0.000 0.799 407 E CB -0.302 29.390 29.700 -0.014 0.000 0.755 407 E HN 0.330 nan 8.360 nan 0.000 0.447 408 I N 0.190 120.741 120.570 -0.031 0.000 2.163 408 I HA -0.287 3.883 4.170 0.000 0.000 0.243 408 I C 2.067 178.152 176.117 -0.053 0.000 1.085 408 I CA 0.897 62.173 61.300 -0.040 0.000 1.347 408 I CB -0.246 37.737 38.000 -0.028 0.000 1.044 408 I HN 0.006 nan 8.210 nan 0.000 0.408 409 V N 0.952 120.835 119.914 -0.051 0.000 2.295 409 V HA -0.317 3.803 4.120 0.000 0.000 0.246 409 V C 2.710 178.758 176.094 -0.076 0.000 1.049 409 V CA 2.034 64.296 62.300 -0.063 0.000 1.024 409 V CB -1.210 30.578 31.823 -0.060 0.000 0.648 409 V HN 0.514 nan 8.190 nan 0.000 0.447 410 A N -0.114 122.666 122.820 -0.067 0.000 1.908 410 A HA -0.275 4.045 4.320 0.000 0.000 0.218 410 A C 2.013 179.552 177.584 -0.075 0.000 1.181 410 A CA 2.188 54.183 52.037 -0.070 0.000 0.627 410 A CB -0.634 18.337 19.000 -0.049 0.000 0.818 410 A HN 0.557 nan 8.150 nan 0.000 0.445 411 D N -0.394 119.967 120.400 -0.065 0.000 2.123 411 D HA -0.083 4.557 4.640 0.000 0.000 0.200 411 D C 1.977 178.225 176.300 -0.087 0.000 0.976 411 D CA 1.209 55.169 54.000 -0.067 0.000 0.831 411 D CB -0.260 40.506 40.800 -0.056 0.000 0.974 411 D HN 0.477 nan 8.370 nan 0.000 0.469 412 K N 0.505 120.847 120.400 -0.096 0.000 2.032 412 K HA -0.098 4.222 4.320 0.000 0.000 0.209 412 K C 2.219 178.737 176.600 -0.136 0.000 1.048 412 K CA 0.719 56.935 56.287 -0.118 0.000 0.927 412 K CB -0.274 32.158 32.500 -0.115 0.000 0.712 412 K HN -0.014 nan 8.250 nan 0.000 0.441 413 V N 1.533 121.368 119.914 -0.132 0.000 2.255 413 V HA -0.310 3.810 4.120 0.000 0.000 0.247 413 V C 2.429 178.432 176.094 -0.151 0.000 1.051 413 V CA 2.124 64.332 62.300 -0.153 0.000 1.018 413 V CB -0.797 30.928 31.823 -0.164 0.000 0.641 413 V HN 0.409 nan 8.190 nan 0.000 0.445 414 A N 0.018 122.759 122.820 -0.132 0.000 1.884 414 A HA -0.268 4.052 4.320 0.000 0.000 0.219 414 A C 2.429 179.958 177.584 -0.091 0.000 1.197 414 A CA 2.775 54.744 52.037 -0.113 0.000 0.637 414 A CB -1.080 17.869 19.000 -0.086 0.000 0.827 414 A HN 0.658 nan 8.150 nan 0.000 0.450 415 A N -0.554 122.214 122.820 -0.086 0.000 1.940 415 A HA 0.140 4.460 4.320 0.000 0.000 0.219 415 A C 2.494 180.039 177.584 -0.065 0.000 1.176 415 A CA 2.259 54.253 52.037 -0.071 0.000 0.631 415 A CB -0.970 17.984 19.000 -0.078 0.000 0.814 415 A HN 1.147 nan 8.150 nan 0.000 0.446 416 A N -0.716 122.035 122.820 -0.115 0.000 1.898 416 A HA 0.034 4.354 4.320 0.000 0.000 0.216 416 A C 2.203 179.789 177.584 0.002 0.000 1.181 416 A CA 1.700 53.652 52.037 -0.140 0.000 0.620 416 A CB -0.844 17.980 19.000 -0.294 0.000 0.819 416 A HN 0.384 nan 8.150 nan 0.000 0.442 417 V N -0.125 119.756 119.914 -0.056 0.000 2.427 417 V HA -0.190 3.931 4.120 0.000 0.000 0.248 417 V C 3.006 179.086 176.094 -0.024 0.000 1.051 417 V CA 1.663 63.930 62.300 -0.055 0.000 1.048 417 V CB -1.074 30.672 31.823 -0.128 0.000 0.666 417 V HN 0.601 nan 8.190 nan 0.000 0.456 418 A N -1.097 121.710 122.820 -0.022 0.000 1.933 418 A HA -0.204 4.116 4.320 0.000 0.000 0.218 418 A C 2.398 179.997 177.584 0.026 0.000 1.175 418 A CA 2.168 54.202 52.037 -0.005 0.000 0.628 418 A CB -0.493 18.501 19.000 -0.010 0.000 0.814 418 A HN 0.451 nan 8.150 nan 0.000 0.444 419 S N -1.767 113.975 115.700 0.070 0.000 2.575 419 S HA 0.365 4.835 4.470 0.000 0.000 0.215 419 S C 1.055 175.732 174.600 0.127 0.000 0.966 419 S CA 0.974 59.248 58.200 0.123 0.000 0.911 419 S CB -0.400 62.928 63.200 0.214 0.000 0.780 419 S HN 1.758 nan 8.310 nan 0.000 0.514 420 G N 1.029 109.881 108.800 0.087 0.000 2.248 420 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 420 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 420 G C -0.204 174.673 174.900 -0.039 0.000 1.085 420 G CA -0.255 44.846 45.100 0.000 0.000 0.845 420 G HN 0.411 nan 8.290 nan 0.000 0.494 421 F N -0.357 119.523 119.950 -0.116 0.000 2.440 421 F HA 0.772 5.300 4.527 0.002 0.000 0.328 421 F C 0.962 176.586 175.800 -0.293 0.000 1.070 421 F CA -1.021 56.882 58.000 -0.162 0.000 1.011 421 F CB 1.208 40.142 39.000 -0.110 0.000 1.226 421 F HN -0.027 nan 8.300 nan 0.000 0.491 422 M N 2.696 122.113 119.600 -0.305 0.000 2.157 422 M HA 0.354 4.834 4.480 0.000 0.000 0.354 422 M C -1.039 174.991 176.300 -0.450 0.000 1.170 422 M CA -0.502 54.380 55.300 -0.696 0.000 1.060 422 M CB 1.116 32.606 32.600 -1.850 0.000 1.615 422 M HN 0.131 nan 8.290 nan 0.000 0.460 423 V N 5.607 125.340 119.914 -0.303 0.000 2.409 423 V HA 0.459 4.580 4.120 0.000 0.000 0.291 423 V C -0.067 175.977 176.094 -0.083 0.000 1.020 423 V CA -0.582 61.633 62.300 -0.142 0.000 0.848 423 V CB 2.002 33.733 31.823 -0.152 0.000 0.990 423 V HN 0.699 nan 8.190 nan 0.000 0.430 424 I N 4.655 125.234 120.570 0.015 0.000 2.291 424 I HA 0.519 4.689 4.170 0.000 0.000 0.290 424 I C 0.641 176.759 176.117 0.001 0.000 1.050 424 I CA -0.088 61.241 61.300 0.048 0.000 1.245 424 I CB 1.263 39.342 38.000 0.131 0.000 1.405 424 I HN 0.691 nan 8.210 nan 0.000 0.478 425 A N 6.575 129.378 122.820 -0.028 0.000 2.252 425 A HA 0.451 4.771 4.320 0.000 0.000 0.309 425 A C -0.306 177.251 177.584 -0.045 0.000 1.285 425 A CA -0.401 51.606 52.037 -0.050 0.000 0.900 425 A CB 0.089 19.041 19.000 -0.080 0.000 1.157 425 A HN 0.771 nan 8.150 nan 0.000 0.536 426 C N 3.819 123.080 119.300 -0.066 0.000 2.415 426 C HA 0.625 5.085 4.460 0.000 0.000 0.369 426 C C 0.466 175.391 174.990 -0.108 0.000 1.279 426 C CA -0.418 58.534 59.018 -0.110 0.000 1.886 426 C CB -1.502 26.122 27.740 -0.193 0.000 2.468 426 C HN 0.735 nan 8.230 nan 0.000 0.553 427 I N 1.036 121.557 120.570 -0.082 0.000 2.769 427 I HA 1.008 5.178 4.170 0.000 0.000 0.298 427 I C -0.200 175.919 176.117 0.005 0.000 1.128 427 I CA -0.372 60.904 61.300 -0.040 0.000 1.031 427 I CB 2.312 40.302 38.000 -0.017 0.000 1.235 427 I HN 0.782 nan 8.210 nan 0.000 0.423 428 G N 3.745 112.553 108.800 0.013 0.000 2.405 428 G HA2 0.306 4.266 3.960 0.000 0.000 0.303 428 G HA3 0.306 4.266 3.960 0.000 0.000 0.303 428 G C -1.669 173.242 174.900 0.018 0.000 1.644 428 G CA -0.683 44.438 45.100 0.036 0.000 0.899 428 G HN 0.977 nan 8.290 nan 0.000 0.667 429 E N 0.342 120.610 120.200 0.112 0.000 2.345 429 E HA 0.647 4.997 4.350 0.000 0.000 0.259 429 E C 0.458 177.132 176.600 0.123 0.000 1.117 429 E CA 0.079 56.556 56.400 0.128 0.000 0.913 429 E CB 1.188 31.016 29.700 0.213 0.000 1.057 429 E HN 0.771 nan 8.360 nan 0.000 0.432 430 T N -0.949 113.699 114.554 0.157 0.000 2.884 430 T HA 0.214 4.564 4.350 0.000 0.000 0.277 430 T C 1.377 176.284 174.700 0.345 0.000 0.976 430 T CA -0.876 61.337 62.100 0.189 0.000 0.956 430 T CB 0.723 69.655 68.868 0.108 0.000 1.113 430 T HN 0.485 nan 8.240 nan 0.000 0.554 431 L N 0.430 121.842 121.223 0.315 0.000 1.994 431 L HA -0.123 4.217 4.340 0.000 0.000 0.208 431 L C 2.847 179.770 176.870 0.088 0.000 1.071 431 L CA 2.144 57.111 54.840 0.211 0.000 0.745 431 L CB -0.995 41.156 42.059 0.154 0.000 0.892 431 L HN 0.942 nan 8.230 nan 0.000 0.431 432 Q N 0.639 120.487 119.800 0.081 0.000 2.062 432 Q HA -0.303 4.037 4.340 0.000 0.000 0.209 432 Q C 1.835 177.866 176.000 0.051 0.000 0.996 432 Q CA 2.618 58.451 55.803 0.050 0.000 0.859 432 Q CB -0.282 28.484 28.738 0.047 0.000 0.920 432 Q HN 0.656 nan 8.270 nan 0.000 0.415 433 E N -0.015 120.232 120.200 0.078 0.000 2.051 433 E HA -0.208 4.142 4.350 0.000 0.000 0.192 433 E C 2.258 178.904 176.600 0.078 0.000 0.991 433 E CA 1.260 57.705 56.400 0.076 0.000 0.799 433 E CB -0.227 29.529 29.700 0.093 0.000 0.748 433 E HN 0.318 nan 8.360 nan 0.000 0.449 434 R N 1.359 121.923 120.500 0.107 0.000 2.080 434 R HA -0.203 4.137 4.340 0.000 0.000 0.236 434 R C 1.967 178.259 176.300 -0.013 0.000 1.137 434 R CA 1.859 57.999 56.100 0.066 0.000 0.943 434 R CB -0.043 30.278 30.300 0.035 0.000 0.846 434 R HN 0.136 nan 8.270 nan 0.000 0.431 435 E N -0.291 119.883 120.200 -0.042 0.000 2.209 435 E HA -0.130 4.221 4.350 0.000 0.000 0.196 435 E C 1.718 178.308 176.600 -0.017 0.000 0.993 435 E CA 1.480 57.852 56.400 -0.047 0.000 0.819 435 E CB 0.107 29.777 29.700 -0.049 0.000 0.745 435 E HN 0.337 nan 8.360 nan 0.000 0.477 436 S N -0.918 114.783 115.700 0.002 0.000 2.527 436 S HA 0.080 4.550 4.470 0.000 0.000 0.222 436 S C 1.407 176.014 174.600 0.012 0.000 0.985 436 S CA 0.555 58.761 58.200 0.009 0.000 0.921 436 S CB 0.640 63.851 63.200 0.018 0.000 0.772 436 S HN 0.513 nan 8.310 nan 0.000 0.529 437 G N 1.865 110.674 108.800 0.014 0.000 2.141 437 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 437 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 437 G C 0.673 175.591 174.900 0.030 0.000 0.982 437 G CA -0.002 45.109 45.100 0.018 0.000 0.662 437 G HN 0.445 nan 8.290 nan 0.000 0.527 438 R N 0.110 120.633 120.500 0.039 0.000 2.334 438 R HA 0.143 4.484 4.340 0.000 0.000 0.216 438 R C 2.109 178.441 176.300 0.053 0.000 0.905 438 R CA 0.777 56.902 56.100 0.041 0.000 1.064 438 R CB -0.283 30.039 30.300 0.036 0.000 1.046 438 R HN 0.374 nan 8.270 nan 0.000 0.508 439 T N 1.879 116.479 114.554 0.076 0.000 2.620 439 T HA -0.270 4.080 4.350 0.000 0.000 0.267 439 T C 2.074 176.807 174.700 0.055 0.000 1.044 439 T CA 2.078 64.239 62.100 0.102 0.000 1.161 439 T CB -0.196 68.757 68.868 0.142 0.000 0.862 439 T HN 0.389 nan 8.240 nan 0.000 0.438 440 A N 0.965 123.805 122.820 0.034 0.000 1.892 440 A HA -0.106 4.214 4.320 0.000 0.000 0.218 440 A C 2.653 180.234 177.584 -0.004 0.000 1.188 440 A CA 1.954 53.997 52.037 0.009 0.000 0.631 440 A CB -1.128 17.882 19.000 0.017 0.000 0.822 440 A HN 0.389 nan 8.150 nan 0.000 0.447 441 V N -0.441 119.477 119.914 0.008 0.000 2.261 441 V HA -0.235 3.885 4.120 0.000 0.000 0.246 441 V C 2.552 178.635 176.094 -0.018 0.000 1.047 441 V CA 1.938 64.237 62.300 -0.001 0.000 1.015 441 V CB -1.099 30.731 31.823 0.011 0.000 0.642 441 V HN 0.365 nan 8.190 nan 0.000 0.446 442 V N 0.963 120.877 119.914 0.001 0.000 2.233 442 V HA -0.250 3.870 4.120 0.000 0.000 0.247 442 V C 2.628 178.704 176.094 -0.030 0.000 1.050 442 V CA 2.423 64.723 62.300 0.000 0.000 1.010 442 V CB -0.845 31.000 31.823 0.038 0.000 0.637 442 V HN 0.559 nan 8.190 nan 0.000 0.444 443 V N -1.429 118.466 119.914 -0.030 0.000 2.358 443 V HA -0.206 3.914 4.120 0.000 0.000 0.246 443 V C 2.236 178.226 176.094 -0.174 0.000 1.047 443 V CA 1.907 64.165 62.300 -0.070 0.000 1.035 443 V CB -0.926 30.856 31.823 -0.068 0.000 0.658 443 V HN 0.448 nan 8.190 nan 0.000 0.452 444 L N 0.585 121.687 121.223 -0.202 0.000 2.017 444 L HA -0.148 4.192 4.340 0.000 0.000 0.208 444 L C 2.918 179.565 176.870 -0.371 0.000 1.073 444 L CA 2.322 56.938 54.840 -0.372 0.000 0.745 444 L CB -1.367 40.535 42.059 -0.261 0.000 0.894 444 L HN 0.354 nan 8.230 nan 0.000 0.432 445 T N -0.844 113.597 114.554 -0.189 0.000 2.699 445 T HA -0.272 4.078 4.350 0.000 0.000 0.268 445 T C 1.900 176.515 174.700 -0.141 0.000 1.036 445 T CA 1.512 63.535 62.100 -0.128 0.000 1.147 445 T CB -0.231 68.600 68.868 -0.062 0.000 0.862 445 T HN 0.386 nan 8.240 nan 0.000 0.446 446 Q N -0.115 119.601 119.800 -0.140 0.000 1.993 446 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 446 Q C 2.425 178.326 176.000 -0.165 0.000 0.984 446 Q CA 1.084 56.813 55.803 -0.123 0.000 0.837 446 Q CB -0.254 28.430 28.738 -0.090 0.000 0.902 446 Q HN 0.331 nan 8.270 nan 0.000 0.423 447 I N 0.741 121.155 120.570 -0.261 0.000 2.179 447 I HA -0.251 3.919 4.170 0.000 0.000 0.242 447 I C 2.181 178.041 176.117 -0.428 0.000 1.088 447 I CA 1.551 62.652 61.300 -0.332 0.000 1.357 447 I CB -1.030 36.685 38.000 -0.475 0.000 1.051 447 I HN 0.174 nan 8.210 nan 0.000 0.409 448 A N 0.612 123.058 122.820 -0.623 0.000 1.940 448 A HA -0.178 4.143 4.320 0.000 0.000 0.219 448 A C 2.523 180.084 177.584 -0.038 0.000 1.176 448 A CA 1.972 53.823 52.037 -0.310 0.000 0.631 448 A CB -0.872 18.054 19.000 -0.123 0.000 0.814 448 A HN 0.509 nan 8.150 nan 0.000 0.446 449 A N -0.162 122.618 122.820 -0.067 0.000 1.908 449 A HA -0.128 4.192 4.320 0.000 0.000 0.218 449 A C 2.122 179.701 177.584 -0.009 0.000 1.181 449 A CA 1.657 53.681 52.037 -0.023 0.000 0.627 449 A CB -0.581 18.395 19.000 -0.040 0.000 0.818 449 A HN 0.502 nan 8.150 nan 0.000 0.445 450 I N -0.389 120.165 120.570 -0.027 0.000 2.163 450 I HA -0.263 3.907 4.170 0.000 0.000 0.240 450 I C 3.001 179.130 176.117 0.021 0.000 1.081 450 I CA 1.060 62.336 61.300 -0.041 0.000 1.353 450 I CB -0.346 37.611 38.000 -0.073 0.000 1.054 450 I HN 0.350 nan 8.210 nan 0.000 0.407 451 A N 0.502 123.429 122.820 0.179 0.000 1.903 451 A HA -0.318 4.002 4.320 0.000 0.000 0.219 451 A C 2.205 179.947 177.584 0.264 0.000 1.191 451 A CA 2.064 54.351 52.037 0.416 0.000 0.638 451 A CB -0.567 18.844 19.000 0.685 0.000 0.823 451 A HN 0.210 nan 8.150 nan 0.000 0.451 452 K N 0.327 120.833 120.400 0.177 0.000 2.034 452 K HA -0.150 4.170 4.320 0.000 0.000 0.214 452 K C 1.770 178.417 176.600 0.077 0.000 1.051 452 K CA 1.820 58.179 56.287 0.121 0.000 0.931 452 K CB -0.224 32.324 32.500 0.080 0.000 0.715 452 K HN 0.461 nan 8.250 nan 0.000 0.446 453 K N 0.219 120.639 120.400 0.034 0.000 2.504 453 K HA 0.049 4.370 4.320 0.000 0.000 0.195 453 K C 0.199 176.785 176.600 -0.023 0.000 1.036 453 K CA 0.374 56.659 56.287 -0.004 0.000 0.984 453 K CB 0.021 32.499 32.500 -0.036 0.000 0.788 453 K HN 0.175 nan 8.250 nan 0.000 0.488 454 L N 2.583 123.799 121.223 -0.012 0.000 2.305 454 L HA 0.229 4.569 4.340 0.000 0.000 0.284 454 L C -0.161 176.754 176.870 0.076 0.000 1.013 454 L CA -1.161 53.641 54.840 -0.063 0.000 0.819 454 L CB 1.392 43.253 42.059 -0.330 0.000 1.227 454 L HN -0.076 nan 8.230 nan 0.000 0.417 455 K N 2.215 122.646 120.400 0.052 0.000 2.154 455 K HA 0.283 4.604 4.320 0.000 0.000 0.264 455 K C 0.803 177.514 176.600 0.185 0.000 1.008 455 K CA -0.668 55.683 56.287 0.108 0.000 0.937 455 K CB 0.793 33.329 32.500 0.060 0.000 1.002 455 K HN 0.169 nan 8.250 nan 0.000 0.469 456 K N 1.487 122.019 120.400 0.219 0.000 2.056 456 K HA -0.335 3.985 4.320 0.000 0.000 0.225 456 K C 1.875 178.631 176.600 0.260 0.000 1.053 456 K CA 2.710 59.145 56.287 0.247 0.000 0.966 456 K CB -1.047 31.520 32.500 0.111 0.000 0.735 456 K HN 0.844 nan 8.250 nan 0.000 0.455 457 A N 1.549 124.453 122.820 0.139 0.000 1.978 457 A HA -0.201 4.119 4.320 0.000 0.000 0.220 457 A C 1.769 179.408 177.584 0.090 0.000 1.170 457 A CA 2.143 54.240 52.037 0.101 0.000 0.636 457 A CB -0.476 18.556 19.000 0.053 0.000 0.810 457 A HN 0.423 nan 8.150 nan 0.000 0.448 458 D N -0.833 119.594 120.400 0.046 0.000 2.172 458 D HA -0.224 4.416 4.640 0.000 0.000 0.196 458 D C 1.495 177.737 176.300 -0.098 0.000 0.999 458 D CA 1.262 55.219 54.000 -0.073 0.000 0.856 458 D CB -0.494 40.200 40.800 -0.177 0.000 0.934 458 D HN 0.772 nan 8.370 nan 0.000 0.453 459 W N 1.611 122.906 121.300 -0.008 0.000 2.341 459 W HA -0.154 4.506 4.660 0.000 0.000 0.283 459 W C 2.566 179.073 176.519 -0.020 0.000 1.215 459 W CA 1.191 58.532 57.345 -0.007 0.000 1.211 459 W CB -0.381 29.083 29.460 0.007 0.000 1.131 459 W HN -0.030 nan 8.180 nan 0.000 0.552 460 A N 0.036 122.947 122.820 0.152 0.000 2.076 460 A HA -0.178 4.143 4.320 0.000 0.000 0.220 460 A C 1.891 179.475 177.584 0.001 0.000 1.160 460 A CA 1.440 53.523 52.037 0.077 0.000 0.653 460 A CB -0.330 18.701 19.000 0.052 0.000 0.801 460 A HN 0.157 nan 8.150 nan 0.000 0.455 461 K N -0.502 119.861 120.400 -0.061 0.000 2.358 461 K HA 0.222 4.542 4.320 0.000 0.000 0.197 461 K C -0.113 176.371 176.600 -0.192 0.000 1.025 461 K CA 0.106 56.304 56.287 -0.149 0.000 1.104 461 K CB 0.443 32.852 32.500 -0.152 0.000 0.855 461 K HN 0.325 nan 8.250 nan 0.000 0.531 462 V N 2.144 121.973 119.914 -0.141 0.000 2.509 462 V HA 0.271 4.391 4.120 0.000 0.000 0.284 462 V C 0.219 176.301 176.094 -0.020 0.000 1.047 462 V CA -0.819 61.397 62.300 -0.140 0.000 0.952 462 V CB 1.675 33.335 31.823 -0.271 0.000 0.988 462 V HN -0.200 nan 8.190 nan 0.000 0.469 463 V N 5.056 124.956 119.914 -0.023 0.000 2.656 463 V HA 0.503 4.623 4.120 0.000 0.000 0.307 463 V C -0.535 175.585 176.094 0.042 0.000 1.051 463 V CA -0.593 61.734 62.300 0.046 0.000 0.893 463 V CB 2.088 33.961 31.823 0.083 0.000 0.999 463 V HN 0.598 nan 8.190 nan 0.000 0.426 464 I N 3.611 124.216 120.570 0.058 0.000 2.339 464 I HA 0.649 4.819 4.170 0.000 0.000 0.290 464 I C 0.453 176.571 176.117 0.002 0.000 0.994 464 I CA -0.394 60.925 61.300 0.031 0.000 1.191 464 I CB 1.439 39.469 38.000 0.049 0.000 1.343 464 I HN 0.773 nan 8.210 nan 0.000 0.458 465 A N 7.194 130.012 122.820 -0.004 0.000 2.271 465 A HA 0.459 4.779 4.320 0.000 0.000 0.317 465 A C -1.181 176.397 177.584 -0.011 0.000 1.245 465 A CA -0.471 51.560 52.037 -0.010 0.000 0.857 465 A CB 0.490 19.481 19.000 -0.015 0.000 1.175 465 A HN 0.546 nan 8.150 nan 0.000 0.512 466 Y N 2.129 122.351 120.300 -0.130 0.000 2.404 466 Y HA 0.485 5.035 4.550 0.000 0.000 0.344 466 Y C -0.300 175.518 175.900 -0.137 0.000 0.970 466 Y CA -0.630 57.407 58.100 -0.105 0.000 1.180 466 Y CB 0.831 39.264 38.460 -0.044 0.000 1.138 466 Y HN 0.678 nan 8.280 nan 0.000 0.510 467 E N 8.895 128.653 120.200 -0.737 0.000 2.325 467 E HA 0.249 4.599 4.350 0.000 0.000 0.248 467 E C -2.798 173.226 176.600 -0.960 0.000 0.912 467 E CA -2.324 53.557 56.400 -0.866 0.000 0.782 467 E CB 1.358 30.726 29.700 -0.553 0.000 1.264 467 E HN 0.452 nan 8.360 nan 0.000 0.417 468 P HA -0.032 nan 4.420 nan 0.000 0.271 468 P C 1.155 177.876 177.300 -0.965 0.000 1.233 468 P CA -0.057 62.355 63.100 -1.148 0.000 0.764 468 P CB 1.038 31.657 31.700 -1.801 0.000 0.825 469 V N 4.175 123.738 119.914 -0.585 0.000 2.317 469 V HA -0.226 3.895 4.120 0.000 0.000 0.251 469 V C 2.047 178.022 176.094 -0.199 0.000 1.065 469 V CA 2.092 64.208 62.300 -0.307 0.000 1.049 469 V CB -1.452 30.302 31.823 -0.115 0.000 0.651 469 V HN 0.724 nan 8.190 nan 0.000 0.450 470 W N 0.197 121.486 121.300 -0.018 0.000 2.848 470 W HA 0.278 4.938 4.660 0.001 0.000 0.241 470 W C 1.596 178.127 176.519 0.020 0.000 1.289 470 W CA 0.594 57.944 57.345 0.010 0.000 1.396 470 W CB -0.547 28.927 29.460 0.024 0.000 1.138 470 W HN 0.322 nan 8.180 nan 0.000 0.677 471 A N 0.768 123.487 122.820 -0.168 0.000 2.382 471 A HA 0.266 4.586 4.320 0.000 0.000 0.228 471 A C 0.699 178.238 177.584 -0.075 0.000 1.217 471 A CA -0.363 51.632 52.037 -0.071 0.000 0.923 471 A CB -0.422 18.380 19.000 -0.330 0.000 0.979 471 A HN 0.164 nan 8.150 nan 0.000 0.515 472 I N 1.602 122.102 120.570 -0.117 0.000 2.460 472 I HA 0.265 4.435 4.170 0.000 0.000 0.297 472 I C 1.361 177.487 176.117 0.015 0.000 1.139 472 I CA 0.915 62.174 61.300 -0.067 0.000 1.340 472 I CB -0.217 37.731 38.000 -0.087 0.000 1.444 472 I HN 0.399 nan 8.210 nan 0.000 0.557 473 G N 4.110 112.928 108.800 0.029 0.000 2.295 473 G HA2 -0.305 3.656 3.960 0.000 0.000 0.287 473 G HA3 -0.305 3.656 3.960 0.000 0.000 0.287 473 G C 0.652 175.589 174.900 0.063 0.000 1.055 473 G CA 0.664 45.794 45.100 0.051 0.000 0.922 473 G HN 0.726 nan 8.290 nan 0.000 0.503 474 T N -5.054 109.544 114.554 0.075 0.000 2.987 474 T HA 0.501 4.852 4.350 0.000 0.000 0.248 474 T C 2.223 176.976 174.700 0.088 0.000 0.997 474 T CA 1.673 63.826 62.100 0.088 0.000 1.013 474 T CB 0.723 69.665 68.868 0.122 0.000 1.077 474 T HN 2.057 nan 8.240 nan 0.000 0.483 475 G N 1.610 110.467 108.800 0.094 0.000 2.278 475 G HA2 -0.206 3.754 3.960 0.000 0.000 0.210 475 G HA3 -0.206 3.754 3.960 0.000 0.000 0.210 475 G C 0.209 175.180 174.900 0.117 0.000 1.000 475 G CA 0.028 45.182 45.100 0.090 0.000 0.635 475 G HN 0.648 nan 8.290 nan 0.000 0.495 476 K N 2.190 122.685 120.400 0.158 0.000 2.243 476 K HA 0.425 4.745 4.320 0.000 0.000 0.232 476 K C 0.713 177.487 176.600 0.291 0.000 1.237 476 K CA -0.155 56.265 56.287 0.222 0.000 1.161 476 K CB -0.303 32.348 32.500 0.251 0.000 1.505 476 K HN 0.210 nan 8.250 nan 0.000 0.271 477 V N 3.082 123.124 119.914 0.215 0.000 2.540 477 V HA -0.005 4.115 4.120 0.000 0.000 0.297 477 V C 0.965 177.220 176.094 0.267 0.000 1.024 477 V CA -0.445 61.993 62.300 0.230 0.000 1.105 477 V CB 0.382 32.291 31.823 0.143 0.000 0.938 477 V HN 0.674 nan 8.190 nan 0.000 0.482 478 A N 4.657 127.675 122.820 0.330 0.000 2.507 478 A HA 0.415 4.735 4.320 0.000 0.000 0.235 478 A C 0.993 178.627 177.584 0.085 0.000 1.070 478 A CA 0.426 52.662 52.037 0.332 0.000 0.768 478 A CB -0.084 19.110 19.000 0.323 0.000 1.011 478 A HN 1.168 nan 8.150 nan 0.000 0.502 479 T N -0.261 114.349 114.554 0.093 0.000 2.766 479 T HA 0.367 4.717 4.350 0.000 0.000 0.295 479 T C -1.619 173.055 174.700 -0.043 0.000 1.024 479 T CA -0.771 61.341 62.100 0.020 0.000 1.018 479 T CB 0.457 69.345 68.868 0.033 0.000 1.002 479 T HN 0.435 nan 8.240 nan 0.000 0.532 480 P HA -0.137 nan 4.420 nan 0.000 0.218 480 P C 1.704 178.966 177.300 -0.064 0.000 1.149 480 P CA 1.079 64.127 63.100 -0.086 0.000 0.817 480 P CB -0.025 31.642 31.700 -0.055 0.000 0.785 481 Q N 0.475 120.260 119.800 -0.025 0.000 2.079 481 Q HA -0.176 4.165 4.340 0.000 0.000 0.200 481 Q C 2.134 178.143 176.000 0.016 0.000 0.974 481 Q CA 1.478 57.276 55.803 -0.008 0.000 0.840 481 Q CB -1.316 27.422 28.738 -0.000 0.000 0.898 481 Q HN 0.369 nan 8.270 nan 0.000 0.430 482 Q N 0.710 120.541 119.800 0.052 0.000 2.050 482 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 482 Q C 2.217 178.306 176.000 0.148 0.000 0.980 482 Q CA 1.714 57.596 55.803 0.130 0.000 0.840 482 Q CB -0.198 28.677 28.738 0.227 0.000 0.898 482 Q HN 0.526 nan 8.270 nan 0.000 0.424 483 A N 0.623 123.484 122.820 0.068 0.000 1.841 483 A HA -0.273 4.047 4.320 0.000 0.000 0.214 483 A C 2.021 179.558 177.584 -0.078 0.000 1.195 483 A CA 1.720 53.770 52.037 0.021 0.000 0.611 483 A CB -0.773 18.054 19.000 -0.288 0.000 0.835 483 A HN 0.313 nan 8.150 nan 0.000 0.443 484 Q N 0.800 120.529 119.800 -0.119 0.000 2.197 484 Q HA -0.244 4.097 4.340 0.000 0.000 0.207 484 Q C 1.815 177.807 176.000 -0.013 0.000 0.984 484 Q CA 2.562 58.315 55.803 -0.082 0.000 0.869 484 Q CB -0.475 28.216 28.738 -0.078 0.000 0.906 484 Q HN 0.865 nan 8.270 nan 0.000 0.426 485 E N -1.337 118.864 120.200 0.002 0.000 2.158 485 E HA -0.052 4.298 4.350 0.000 0.000 0.191 485 E C 1.871 178.465 176.600 -0.008 0.000 0.982 485 E CA 0.815 57.219 56.400 0.007 0.000 0.823 485 E CB -0.359 29.350 29.700 0.015 0.000 0.766 485 E HN 0.344 nan 8.360 nan 0.000 0.468 486 A N 1.985 124.790 122.820 -0.025 0.000 1.873 486 A HA -0.161 4.159 4.320 0.000 0.000 0.215 486 A C 1.998 179.504 177.584 -0.131 0.000 1.186 486 A CA 1.468 53.395 52.037 -0.183 0.000 0.616 486 A CB -1.090 17.647 19.000 -0.438 0.000 0.823 486 A HN 0.376 nan 8.150 nan 0.000 0.442 487 H N -0.747 118.228 119.070 -0.160 0.000 2.387 487 H HA -0.082 4.474 4.556 0.000 0.000 0.299 487 H C 2.497 177.791 175.328 -0.058 0.000 1.090 487 H CA 0.828 56.829 56.048 -0.079 0.000 1.332 487 H CB 0.051 29.810 29.762 -0.004 0.000 1.386 487 H HN 0.574 nan 8.280 nan 0.000 0.516 488 A N 1.229 124.088 122.820 0.064 0.000 1.873 488 A HA -0.126 4.194 4.320 0.000 0.000 0.215 488 A C 2.357 179.951 177.584 0.016 0.000 1.186 488 A CA 0.914 52.967 52.037 0.027 0.000 0.616 488 A CB -0.686 18.322 19.000 0.012 0.000 0.823 488 A HN 0.269 nan 8.150 nan 0.000 0.442 489 L N 0.319 121.544 121.223 0.002 0.000 1.997 489 L HA -0.214 4.126 4.340 0.000 0.000 0.216 489 L C 2.264 179.154 176.870 0.034 0.000 1.074 489 L CA 2.102 56.947 54.840 0.009 0.000 0.763 489 L CB -0.530 41.512 42.059 -0.029 0.000 0.890 489 L HN 0.465 nan 8.230 nan 0.000 0.434 490 I N -1.048 119.513 120.570 -0.015 0.000 2.208 490 I HA -0.323 3.847 4.170 0.000 0.000 0.245 490 I C 2.730 178.896 176.117 0.082 0.000 1.097 490 I CA 1.466 62.770 61.300 0.006 0.000 1.363 490 I CB -0.406 37.546 38.000 -0.080 0.000 1.051 490 I HN 0.270 nan 8.210 nan 0.000 0.413 491 R N 0.610 121.133 120.500 0.038 0.000 2.115 491 R HA -0.144 4.196 4.340 0.000 0.000 0.230 491 R C 2.564 178.873 176.300 0.015 0.000 1.111 491 R CA 1.652 57.764 56.100 0.019 0.000 0.976 491 R CB -0.095 30.206 30.300 0.002 0.000 0.870 491 R HN 0.469 nan 8.270 nan 0.000 0.445 492 S N -1.077 114.644 115.700 0.035 0.000 2.428 492 S HA -0.148 4.323 4.470 0.000 0.000 0.230 492 S C 1.657 176.265 174.600 0.014 0.000 1.014 492 S CA 0.417 58.624 58.200 0.012 0.000 0.957 492 S CB -0.382 62.827 63.200 0.015 0.000 0.784 492 S HN 0.590 nan 8.310 nan 0.000 0.499 493 W N 2.095 123.349 121.300 -0.076 0.000 2.407 493 W HA 0.038 4.698 4.660 -0.000 0.000 0.305 493 W C 1.977 178.425 176.519 -0.118 0.000 1.196 493 W CA 1.152 58.450 57.345 -0.078 0.000 1.311 493 W CB -0.337 29.087 29.460 -0.059 0.000 1.135 493 W HN 0.096 nan 8.180 nan 0.000 0.514 494 V N 1.411 121.405 119.914 0.133 0.000 2.233 494 V HA -0.401 3.720 4.120 0.000 0.000 0.247 494 V C 2.602 178.509 176.094 -0.312 0.000 1.050 494 V CA 2.680 64.906 62.300 -0.125 0.000 1.010 494 V CB -1.693 30.051 31.823 -0.132 0.000 0.637 494 V HN 0.391 nan 8.190 nan 0.000 0.444 495 S N 0.104 115.677 115.700 -0.211 0.000 2.365 495 S HA -0.254 4.216 4.470 0.000 0.000 0.225 495 S C 2.050 176.499 174.600 -0.252 0.000 1.039 495 S CA 1.909 59.986 58.200 -0.204 0.000 1.033 495 S CB -0.820 62.300 63.200 -0.134 0.000 0.887 495 S HN 0.516 nan 8.310 nan 0.000 0.447 496 S N 2.368 117.894 115.700 -0.290 0.000 2.354 496 S HA -0.055 4.415 4.470 0.000 0.000 0.219 496 S C 2.046 176.399 174.600 -0.412 0.000 1.035 496 S CA 1.699 59.706 58.200 -0.322 0.000 1.037 496 S CB -0.410 62.583 63.200 -0.345 0.000 0.956 496 S HN 0.467 nan 8.310 nan 0.000 0.428 497 K N 0.589 120.586 120.400 -0.671 0.000 2.031 497 K HA 0.115 4.435 4.320 0.000 0.000 0.205 497 K C 1.878 178.218 176.600 -0.433 0.000 1.049 497 K CA 0.941 56.825 56.287 -0.671 0.000 0.939 497 K CB -0.261 31.485 32.500 -1.257 0.000 0.717 497 K HN 0.272 nan 8.250 nan 0.000 0.438 498 I N -1.595 118.704 120.570 -0.453 0.000 2.731 498 I HA 0.240 4.411 4.170 0.000 0.000 0.235 498 I C 1.052 177.004 176.117 -0.274 0.000 1.064 498 I CA 0.811 61.890 61.300 -0.368 0.000 1.439 498 I CB -1.216 36.411 38.000 -0.622 0.000 1.255 498 I HN 0.126 nan 8.210 nan 0.000 0.446 499 G N -0.883 107.748 108.800 -0.281 0.000 2.473 499 G HA2 0.461 4.422 3.960 0.000 0.000 0.298 499 G HA3 0.461 4.422 3.960 0.000 0.000 0.298 499 G C 0.138 174.935 174.900 -0.171 0.000 1.575 499 G CA -0.015 44.971 45.100 -0.190 0.000 0.846 499 G HN 0.305 nan 8.290 nan 0.000 0.585 500 A N 0.653 123.397 122.820 -0.127 0.000 1.972 500 A HA 0.028 4.349 4.320 0.000 0.000 0.219 500 A C 2.080 179.615 177.584 -0.083 0.000 1.169 500 A CA 2.462 54.438 52.037 -0.101 0.000 0.635 500 A CB -0.437 18.516 19.000 -0.079 0.000 0.810 500 A HN 0.857 nan 8.150 nan 0.000 0.446 501 D N 0.375 120.730 120.400 -0.076 0.000 2.117 501 D HA -0.135 4.505 4.640 0.000 0.000 0.197 501 D C 1.767 178.034 176.300 -0.055 0.000 0.987 501 D CA 1.717 55.685 54.000 -0.053 0.000 0.829 501 D CB -1.096 39.680 40.800 -0.041 0.000 0.961 501 D HN 0.275 nan 8.370 nan 0.000 0.460 502 V N 1.533 121.391 119.914 -0.092 0.000 2.323 502 V HA -0.125 3.995 4.120 0.000 0.000 0.244 502 V C 2.914 178.944 176.094 -0.107 0.000 1.041 502 V CA 1.723 63.959 62.300 -0.106 0.000 1.025 502 V CB -1.112 30.578 31.823 -0.222 0.000 0.656 502 V HN 0.362 nan 8.190 nan 0.000 0.451 503 A N 0.757 123.493 122.820 -0.140 0.000 1.978 503 A HA -0.120 4.201 4.320 0.000 0.000 0.220 503 A C 2.328 179.881 177.584 -0.051 0.000 1.170 503 A CA 2.049 54.023 52.037 -0.106 0.000 0.636 503 A CB -1.052 17.879 19.000 -0.115 0.000 0.810 503 A HN 0.561 nan 8.150 nan 0.000 0.448 504 G N -1.270 107.505 108.800 -0.042 0.000 2.494 504 G HA2 -0.034 3.926 3.960 0.000 0.000 0.216 504 G HA3 -0.034 3.926 3.960 0.000 0.000 0.216 504 G C 1.371 176.270 174.900 -0.002 0.000 1.140 504 G CA 0.614 45.702 45.100 -0.021 0.000 0.801 504 G HN 0.469 nan 8.290 nan 0.000 0.536 505 E N -0.300 119.901 120.200 0.003 0.000 2.216 505 E HA 0.034 4.384 4.350 0.000 0.000 0.192 505 E C 0.880 177.508 176.600 0.048 0.000 0.988 505 E CA -0.236 56.181 56.400 0.027 0.000 0.834 505 E CB -0.066 29.653 29.700 0.033 0.000 0.772 505 E HN 0.346 nan 8.360 nan 0.000 0.479 506 L N 1.917 123.168 121.223 0.047 0.000 2.453 506 L HA 0.057 4.397 4.340 0.000 0.000 0.272 506 L C -0.099 176.814 176.870 0.071 0.000 1.182 506 L CA 0.151 55.040 54.840 0.082 0.000 0.858 506 L CB 0.487 42.593 42.059 0.079 0.000 1.120 506 L HN -0.268 nan 8.230 nan 0.000 0.474 507 R N 5.169 125.721 120.500 0.087 0.000 2.265 507 R HA 0.549 4.889 4.340 0.000 0.000 0.314 507 R C -0.933 175.404 176.300 0.060 0.000 1.053 507 R CA 0.090 56.237 56.100 0.078 0.000 0.931 507 R CB 0.558 30.916 30.300 0.097 0.000 1.024 507 R HN 0.610 nan 8.270 nan 0.000 0.457 508 I N 4.992 125.583 120.570 0.034 0.000 2.382 508 I HA 0.294 4.464 4.170 0.000 0.000 0.286 508 I C -0.489 175.641 176.117 0.021 0.000 1.002 508 I CA -0.535 60.731 61.300 -0.056 0.000 1.135 508 I CB 1.045 38.914 38.000 -0.218 0.000 1.288 508 I HN 0.269 nan 8.210 nan 0.000 0.448 509 L N 5.453 126.704 121.223 0.047 0.000 2.343 509 L HA 0.468 4.808 4.340 0.000 0.000 0.275 509 L C -0.742 176.329 176.870 0.335 0.000 1.056 509 L CA -0.933 54.010 54.840 0.171 0.000 0.804 509 L CB 1.069 43.194 42.059 0.111 0.000 1.203 509 L HN 0.457 nan 8.230 nan 0.000 0.440 510 Y N 0.697 121.180 120.300 0.305 0.000 2.361 510 Y HA 0.691 5.241 4.550 0.000 0.000 0.332 510 Y C 0.122 176.193 175.900 0.285 0.000 1.101 510 Y CA -0.578 57.732 58.100 0.349 0.000 1.137 510 Y CB 1.903 40.549 38.460 0.309 0.000 1.207 510 Y HN 0.557 nan 8.280 nan 0.000 0.463 511 G N 1.682 109.840 108.800 -1.070 0.000 2.753 511 G HA2 0.530 4.490 3.960 0.000 0.000 0.297 511 G HA3 0.530 4.490 3.960 0.000 0.000 0.297 511 G C -0.849 173.489 174.900 -0.938 0.000 1.430 511 G CA -0.441 44.240 45.100 -0.698 0.000 1.040 511 G HN 1.348 nan 8.290 nan 0.000 0.530 512 G N 0.150 108.684 108.800 -0.443 0.000 2.492 512 G HA2 0.427 4.387 3.960 0.000 0.000 0.283 512 G HA3 0.427 4.387 3.960 0.000 0.000 0.283 512 G C 0.387 175.310 174.900 0.038 0.000 1.274 512 G CA 0.204 45.157 45.100 -0.244 0.000 1.215 512 G HN 1.912 nan 8.290 nan 0.000 0.598 513 S N -2.109 113.622 115.700 0.053 0.000 3.482 513 S HA -0.222 4.248 4.470 0.000 0.000 0.294 513 S C 0.881 175.545 174.600 0.107 0.000 1.244 513 S CA 0.661 58.918 58.200 0.095 0.000 0.911 513 S CB -1.602 61.662 63.200 0.106 0.000 1.070 513 S HN 1.827 nan 8.310 nan 0.000 0.614 514 V N 2.963 122.939 119.914 0.103 0.000 2.572 514 V HA 0.422 4.542 4.120 0.000 0.000 0.291 514 V C 0.564 176.641 176.094 -0.029 0.000 1.039 514 V CA 0.376 62.682 62.300 0.010 0.000 1.055 514 V CB 0.635 32.410 31.823 -0.079 0.000 0.969 514 V HN 0.747 nan 8.190 nan 0.000 0.482 515 N N 3.124 121.780 118.700 -0.072 0.000 2.831 515 N HA 0.510 5.250 4.740 0.000 0.000 0.276 515 N C 0.856 176.312 175.510 -0.091 0.000 1.416 515 N CA -0.206 52.819 53.050 -0.041 0.000 0.799 515 N CB 1.107 39.593 38.487 -0.001 0.000 1.554 515 N HN 0.358 nan 8.380 nan 0.000 0.541 516 G N -0.665 108.103 108.800 -0.053 0.000 2.443 516 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 516 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 516 G C 1.269 176.132 174.900 -0.062 0.000 1.131 516 G CA 1.055 46.114 45.100 -0.068 0.000 0.775 516 G HN 0.619 nan 8.290 nan 0.000 0.547 517 K N 1.974 122.349 120.400 -0.040 0.000 1.973 517 K HA -0.091 4.230 4.320 0.000 0.000 0.210 517 K C 2.350 178.932 176.600 -0.030 0.000 1.045 517 K CA 1.871 58.142 56.287 -0.025 0.000 0.937 517 K CB -0.693 31.801 32.500 -0.009 0.000 0.721 517 K HN 0.515 nan 8.250 nan 0.000 0.438 518 N N -0.265 118.412 118.700 -0.039 0.000 2.381 518 N HA -0.124 4.617 4.740 0.000 0.000 0.182 518 N C 1.710 177.191 175.510 -0.048 0.000 1.025 518 N CA 0.853 53.883 53.050 -0.034 0.000 0.888 518 N CB -0.165 38.309 38.487 -0.022 0.000 0.965 518 N HN 0.206 nan 8.380 nan 0.000 0.438 519 A N 2.913 125.655 122.820 -0.130 0.000 1.883 519 A HA -0.229 4.091 4.320 0.000 0.000 0.217 519 A C 2.339 179.976 177.584 0.088 0.000 1.186 519 A CA 1.561 53.470 52.037 -0.212 0.000 0.624 519 A CB -0.910 17.825 19.000 -0.441 0.000 0.822 519 A HN 0.551 nan 8.150 nan 0.000 0.444 520 R N -0.710 119.821 120.500 0.052 0.000 2.120 520 R HA -0.110 4.230 4.340 0.000 0.000 0.234 520 R C 1.701 178.090 176.300 0.148 0.000 1.123 520 R CA 2.085 58.255 56.100 0.116 0.000 0.975 520 R CB -0.898 29.436 30.300 0.056 0.000 0.866 520 R HN 0.412 nan 8.270 nan 0.000 0.446 521 T N 1.849 116.461 114.554 0.097 0.000 2.851 521 T HA 0.027 4.377 4.350 0.000 0.000 0.262 521 T C 1.957 176.704 174.700 0.078 0.000 1.043 521 T CA 1.177 63.318 62.100 0.068 0.000 1.140 521 T CB -0.156 68.730 68.868 0.029 0.000 0.872 521 T HN 0.130 nan 8.240 nan 0.000 0.446 522 L N -0.161 121.133 121.223 0.118 0.000 2.043 522 L HA -0.184 4.156 4.340 0.000 0.000 0.212 522 L C 2.426 179.372 176.870 0.126 0.000 1.075 522 L CA 1.753 56.666 54.840 0.121 0.000 0.752 522 L CB -0.634 41.582 42.059 0.262 0.000 0.891 522 L HN 0.248 nan 8.230 nan 0.000 0.432 523 Y N 0.727 121.140 120.300 0.189 0.000 2.293 523 Y HA -0.241 4.309 4.550 0.000 0.000 0.291 523 Y C 2.639 178.542 175.900 0.005 0.000 1.137 523 Y CA 1.407 59.553 58.100 0.077 0.000 1.202 523 Y CB -0.192 38.370 38.460 0.169 0.000 0.990 523 Y HN 0.204 nan 8.280 nan 0.000 0.537 524 Q N -0.039 119.767 119.800 0.009 0.000 2.439 524 Q HA -0.147 4.193 4.340 0.000 0.000 0.211 524 Q C 0.185 176.110 176.000 -0.125 0.000 0.978 524 Q CA 0.400 56.175 55.803 -0.047 0.000 0.897 524 Q CB -0.008 28.740 28.738 0.016 0.000 0.956 524 Q HN 0.380 nan 8.270 nan 0.000 0.483 525 Q N 0.129 119.829 119.800 -0.167 0.000 2.327 525 Q HA 0.056 4.396 4.340 0.000 0.000 0.254 525 Q C 0.773 176.660 176.000 -0.188 0.000 0.952 525 Q CA 0.057 55.767 55.803 -0.155 0.000 0.884 525 Q CB 0.776 29.422 28.738 -0.154 0.000 1.224 525 Q HN 0.094 nan 8.270 nan 0.000 0.422 526 R N 1.701 122.127 120.500 -0.125 0.000 2.139 526 R HA -0.141 4.199 4.340 0.000 0.000 0.243 526 R C 0.077 176.312 176.300 -0.109 0.000 1.145 526 R CA 1.459 57.492 56.100 -0.110 0.000 0.976 526 R CB 0.353 30.613 30.300 -0.067 0.000 0.866 526 R HN 0.633 nan 8.270 nan 0.000 0.449 527 D N -0.212 120.138 120.400 -0.083 0.000 2.395 527 D HA 0.065 4.705 4.640 0.000 0.000 0.213 527 D C -0.451 175.896 176.300 0.079 0.000 1.110 527 D CA 0.020 54.019 54.000 -0.002 0.000 0.835 527 D CB 0.980 41.815 40.800 0.058 0.000 0.965 527 D HN -0.096 nan 8.370 nan 0.000 0.505 528 V N 2.079 121.931 119.914 -0.102 0.000 2.353 528 V HA 0.126 4.246 4.120 0.000 0.000 0.264 528 V C 0.619 176.559 176.094 -0.256 0.000 1.049 528 V CA -0.295 61.916 62.300 -0.147 0.000 0.896 528 V CB 0.637 32.267 31.823 -0.321 0.000 1.025 528 V HN 0.020 nan 8.190 nan 0.000 0.475 529 N N 3.692 122.371 118.700 -0.034 0.000 2.276 529 N HA 0.483 5.223 4.740 0.000 0.000 0.212 529 N C 0.644 176.216 175.510 0.104 0.000 1.127 529 N CA 0.376 53.449 53.050 0.038 0.000 0.834 529 N CB 0.785 39.313 38.487 0.068 0.000 1.014 529 N HN 0.900 nan 8.380 nan 0.000 0.491 530 G N -0.026 108.711 108.800 -0.104 0.000 2.325 530 G HA2 0.100 4.061 3.960 0.000 0.000 0.285 530 G HA3 0.100 4.061 3.960 0.000 0.000 0.285 530 G C -1.866 172.696 174.900 -0.564 0.000 1.303 530 G CA -1.083 43.798 45.100 -0.366 0.000 0.970 530 G HN 0.045 nan 8.290 nan 0.000 0.490 531 F N -0.782 119.281 119.950 0.187 0.000 2.599 531 F HA 0.751 5.278 4.527 0.000 0.000 0.311 531 F C 0.040 175.914 175.800 0.123 0.000 1.076 531 F CA -0.946 57.157 58.000 0.172 0.000 0.937 531 F CB 2.377 41.479 39.000 0.169 0.000 1.282 531 F HN 0.443 nan 8.300 nan 0.000 0.460 532 L N 3.555 124.951 121.223 0.289 0.000 2.294 532 L HA 0.649 4.989 4.340 0.000 0.000 0.283 532 L C -1.408 175.556 176.870 0.157 0.000 1.015 532 L CA -0.741 54.200 54.840 0.168 0.000 0.831 532 L CB 1.106 43.209 42.059 0.073 0.000 1.217 532 L HN 0.442 nan 8.230 nan 0.000 0.420 533 V N 5.043 125.070 119.914 0.188 0.000 2.347 533 V HA 0.394 4.514 4.120 0.000 0.000 0.280 533 V C 1.036 177.195 176.094 0.107 0.000 1.021 533 V CA -0.292 62.112 62.300 0.174 0.000 0.847 533 V CB 1.019 33.028 31.823 0.311 0.000 0.990 533 V HN 0.901 nan 8.190 nan 0.000 0.444 534 G N 3.797 112.650 108.800 0.088 0.000 2.688 534 G HA2 0.084 4.044 3.960 0.000 0.000 0.211 534 G HA3 0.084 4.044 3.960 0.000 0.000 0.211 534 G C 1.425 176.391 174.900 0.109 0.000 1.399 534 G CA 0.809 45.959 45.100 0.082 0.000 0.901 534 G HN 0.879 nan 8.290 nan 0.000 0.555 535 G N 0.984 109.840 108.800 0.093 0.000 2.545 535 G HA2 0.013 3.973 3.960 0.000 0.000 0.217 535 G HA3 0.013 3.973 3.960 0.000 0.000 0.217 535 G C 2.000 176.966 174.900 0.110 0.000 1.218 535 G CA 1.938 47.090 45.100 0.086 0.000 0.787 535 G HN 0.896 nan 8.290 nan 0.000 0.571 536 A N 0.693 123.590 122.820 0.127 0.000 2.272 536 A HA 0.118 4.438 4.320 0.000 0.000 0.213 536 A C 2.476 180.219 177.584 0.264 0.000 1.183 536 A CA 2.110 54.246 52.037 0.165 0.000 0.719 536 A CB -0.498 18.589 19.000 0.145 0.000 0.771 536 A HN 0.778 nan 8.150 nan 0.000 0.484 537 S N -1.093 114.750 115.700 0.238 0.000 2.501 537 S HA 0.160 4.630 4.470 0.000 0.000 0.220 537 S C 1.374 176.189 174.600 0.359 0.000 0.997 537 S CA 0.393 58.726 58.200 0.222 0.000 0.919 537 S CB -0.339 62.858 63.200 -0.004 0.000 0.778 537 S HN 0.450 nan 8.310 nan 0.000 0.523 538 L N 0.289 121.618 121.223 0.177 0.000 2.592 538 L HA 0.336 4.676 4.340 0.000 0.000 0.227 538 L C 0.379 177.247 176.870 -0.002 0.000 1.127 538 L CA 0.205 55.018 54.840 -0.046 0.000 0.884 538 L CB -0.018 41.983 42.059 -0.097 0.000 1.065 538 L HN 0.207 nan 8.230 nan 0.000 0.457 539 K N -0.610 119.867 120.400 0.127 0.000 2.306 539 K HA 0.381 4.701 4.320 0.000 0.000 0.236 539 K C -1.981 174.758 176.600 0.232 0.000 1.013 539 K CA -1.829 54.534 56.287 0.127 0.000 0.857 539 K CB 0.842 33.406 32.500 0.105 0.000 1.214 539 K HN -0.405 nan 8.250 nan 0.000 0.449 540 P HA -0.131 nan 4.420 nan 0.000 0.237 540 P C 0.380 177.807 177.300 0.210 0.000 1.178 540 P CA 0.833 64.067 63.100 0.224 0.000 0.766 540 P CB 0.043 31.830 31.700 0.144 0.000 0.876 541 E N -1.324 118.984 120.200 0.180 0.000 2.418 541 E HA -0.166 4.184 4.350 0.000 0.000 0.197 541 E C 1.521 178.202 176.600 0.135 0.000 1.026 541 E CA 0.157 56.632 56.400 0.126 0.000 0.862 541 E CB -0.967 28.781 29.700 0.080 0.000 0.799 541 E HN 0.079 nan 8.360 nan 0.000 0.518 542 F N 2.219 122.229 119.950 0.099 0.000 2.154 542 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 542 F C 1.968 177.763 175.800 -0.008 0.000 1.087 542 F CA 1.174 59.210 58.000 0.061 0.000 1.274 542 F CB -0.292 38.788 39.000 0.134 0.000 1.009 542 F HN -0.114 nan 8.300 nan 0.000 0.485 543 V N 0.432 120.328 119.914 -0.029 0.000 2.332 543 V HA -0.338 3.782 4.120 0.000 0.000 0.248 543 V C 2.187 178.194 176.094 -0.145 0.000 1.055 543 V CA 2.259 64.504 62.300 -0.092 0.000 1.038 543 V CB -0.736 31.126 31.823 0.065 0.000 0.651 543 V HN 0.302 nan 8.190 nan 0.000 0.450 544 D N -0.020 120.322 120.400 -0.097 0.000 2.117 544 D HA -0.118 4.522 4.640 0.000 0.000 0.197 544 D C 2.082 178.285 176.300 -0.161 0.000 0.987 544 D CA 1.385 55.328 54.000 -0.095 0.000 0.829 544 D CB -0.153 40.618 40.800 -0.048 0.000 0.961 544 D HN 0.427 nan 8.370 nan 0.000 0.460 545 I N 1.036 121.460 120.570 -0.244 0.000 2.179 545 I HA -0.238 3.932 4.170 0.000 0.000 0.242 545 I C 2.510 178.445 176.117 -0.303 0.000 1.088 545 I CA 0.736 61.848 61.300 -0.313 0.000 1.357 545 I CB -0.202 37.576 38.000 -0.370 0.000 1.051 545 I HN -0.066 nan 8.210 nan 0.000 0.409 546 I N 0.743 121.034 120.570 -0.467 0.000 2.091 546 I HA -0.352 3.818 4.170 0.000 0.000 0.239 546 I C 2.427 178.467 176.117 -0.128 0.000 1.061 546 I CA 1.740 62.822 61.300 -0.364 0.000 1.317 546 I CB -0.474 37.251 38.000 -0.458 0.000 1.031 546 I HN 0.148 nan 8.210 nan 0.000 0.401 547 K N 0.801 121.141 120.400 -0.099 0.000 2.281 547 K HA -0.148 4.172 4.320 0.000 0.000 0.203 547 K C 2.052 178.558 176.600 -0.155 0.000 1.046 547 K CA 1.277 57.528 56.287 -0.059 0.000 0.938 547 K CB -0.274 32.196 32.500 -0.049 0.000 0.737 547 K HN 0.380 nan 8.250 nan 0.000 0.458 548 A N 1.195 123.925 122.820 -0.149 0.000 2.067 548 A HA -0.094 4.226 4.320 0.000 0.000 0.219 548 A C 1.739 179.126 177.584 -0.329 0.000 1.158 548 A CA 1.530 53.487 52.037 -0.134 0.000 0.661 548 A CB -0.659 18.310 19.000 -0.052 0.000 0.801 548 A HN 0.393 nan 8.150 nan 0.000 0.452 549 T N -1.830 112.417 114.554 -0.511 0.000 3.418 549 T HA 0.370 4.721 4.350 0.000 0.000 0.239 549 T C 0.137 174.371 174.700 -0.778 0.000 0.905 549 T CA -0.223 61.218 62.100 -1.097 0.000 0.929 549 T CB -0.276 68.268 68.868 -0.540 0.000 1.121 549 T HN 0.526 nan 8.240 nan 0.000 0.608 550 Q N 0.000 119.429 119.800 -0.618 0.000 2.315 550 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 550 Q CA 0.000 55.483 55.803 -0.533 0.000 1.022 550 Q CB 0.000 28.382 28.738 -0.593 0.000 1.108 550 Q HN 0.000 nan 8.270 nan 0.000 0.481