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 1g0h_1_B DATA FIRST_RESID 301 DATA SEQUENCE MKWDEIGKNI AKEIEKEILP YFGRKDKSYV VGTSPSGDET EIFDKISEDI DATA SEQUENCE ALKYLKSLNV NIVSEELGVI DNSSEWTVVI DPIDGSFNFI NGIPFFAFCF DATA SEQUENCE GVFKNNEPYY GLTYEFLTKS FYEAYKGKGA YLNGRKIKVK DFNPNNIVIS DATA SEQUENCE YYPSKKIDLE KLRNKVKRVR IFGAFGLEMC YVAKGTLDAV FDVRPKVRAV DATA SEQUENCE DIASSYIICK EAGALITDEN GDELKFDLNA TDRLNIIVAN SKEMLDIILD DATA SEQUENCE LL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 301 M C 0.000 176.137 176.300 -0.271 0.000 1.140 301 M CA 0.000 55.184 55.300 -0.193 0.000 0.988 301 M CB 0.000 32.502 32.600 -0.163 0.000 1.302 302 K N 1.921 122.204 120.400 -0.196 0.000 2.258 302 K HA 0.111 4.431 4.320 -0.000 0.000 0.264 302 K C 0.402 176.914 176.600 -0.146 0.000 1.007 302 K CA 0.230 56.414 56.287 -0.172 0.000 0.941 302 K CB 0.469 32.932 32.500 -0.061 0.000 0.966 302 K HN 0.800 nan 8.250 nan 0.000 0.480 303 W N 1.200 122.454 121.300 -0.076 0.000 2.318 303 W HA -0.290 4.369 4.660 -0.000 0.000 0.313 303 W C 1.758 178.149 176.519 -0.213 0.000 1.221 303 W CA 1.673 58.959 57.345 -0.097 0.000 1.266 303 W CB -0.150 29.265 29.460 -0.076 0.000 1.150 303 W HN 0.799 nan 8.180 nan 0.000 0.496 304 D N -0.747 119.498 120.400 -0.259 0.000 2.218 304 D HA -0.202 4.437 4.640 -0.000 0.000 0.204 304 D C 1.511 177.717 176.300 -0.157 0.000 0.976 304 D CA 1.594 55.352 54.000 -0.404 0.000 0.853 304 D CB -0.784 39.776 40.800 -0.400 0.000 0.939 304 D HN 0.236 nan 8.370 nan 0.000 0.481 305 E N -0.380 119.743 120.200 -0.128 0.000 2.072 305 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 305 E C 1.974 178.481 176.600 -0.154 0.000 0.982 305 E CA 0.454 56.763 56.400 -0.152 0.000 0.803 305 E CB -0.020 29.605 29.700 -0.126 0.000 0.755 305 E HN 0.298 nan 8.360 nan 0.000 0.453 306 I N 0.911 121.428 120.570 -0.088 0.000 2.127 306 I HA -0.211 3.959 4.170 -0.000 0.000 0.241 306 I C 2.457 178.393 176.117 -0.302 0.000 1.075 306 I CA 1.685 62.938 61.300 -0.077 0.000 1.334 306 I CB -0.931 37.155 38.000 0.143 0.000 1.040 306 I HN 0.112 nan 8.210 nan 0.000 0.405 307 G N 0.109 108.630 108.800 -0.466 0.000 2.514 307 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 307 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 307 G C 1.785 176.414 174.900 -0.453 0.000 1.198 307 G CA 0.924 45.436 45.100 -0.980 0.000 0.780 307 G HN 0.316 nan 8.290 nan 0.000 0.565 308 K N 0.059 120.255 120.400 -0.341 0.000 2.103 308 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 308 K C 2.330 178.722 176.600 -0.346 0.000 1.048 308 K CA 0.996 57.041 56.287 -0.404 0.000 0.930 308 K CB -0.208 31.912 32.500 -0.633 0.000 0.716 308 K HN 0.287 nan 8.250 nan 0.000 0.444 309 N N 0.610 119.108 118.700 -0.338 0.000 2.188 309 N HA -0.091 4.648 4.740 -0.000 0.000 0.184 309 N C 1.771 176.991 175.510 -0.483 0.000 1.018 309 N CA 0.864 53.725 53.050 -0.316 0.000 0.858 309 N CB 0.057 38.411 38.487 -0.222 0.000 0.989 309 N HN 0.102 nan 8.380 nan 0.000 0.426 310 I N 1.071 121.258 120.570 -0.637 0.000 2.439 310 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 310 I C 2.402 178.091 176.117 -0.714 0.000 1.139 310 I CA 0.411 61.250 61.300 -0.768 0.000 1.438 310 I CB -0.158 37.465 38.000 -0.630 0.000 1.085 310 I HN 0.067 nan 8.210 nan 0.000 0.427 311 A N 1.107 123.466 122.820 -0.768 0.000 1.841 311 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 311 A C 2.309 179.639 177.584 -0.423 0.000 1.199 311 A CA 1.801 53.355 52.037 -0.805 0.000 0.621 311 A CB -0.590 17.963 19.000 -0.745 0.000 0.835 311 A HN 0.287 nan 8.150 nan 0.000 0.445 312 K N -0.780 119.417 120.400 -0.339 0.000 2.218 312 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 312 K C 2.025 178.585 176.600 -0.066 0.000 1.046 312 K CA 1.694 57.893 56.287 -0.147 0.000 0.933 312 K CB -0.063 32.373 32.500 -0.107 0.000 0.728 312 K HN 0.699 nan 8.250 nan 0.000 0.454 313 E N 1.048 121.173 120.200 -0.125 0.000 2.122 313 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 313 E C 1.771 178.370 176.600 -0.002 0.000 0.977 313 E CA 0.481 56.856 56.400 -0.041 0.000 0.820 313 E CB 0.112 29.785 29.700 -0.044 0.000 0.770 313 E HN 0.175 nan 8.360 nan 0.000 0.462 314 I N 0.953 121.494 120.570 -0.049 0.000 2.252 314 I HA -0.210 3.959 4.170 -0.000 0.000 0.245 314 I C 2.494 178.674 176.117 0.105 0.000 1.102 314 I CA 1.218 62.530 61.300 0.019 0.000 1.385 314 I CB -0.485 37.507 38.000 -0.014 0.000 1.064 314 I HN 0.313 nan 8.210 nan 0.000 0.414 315 E N 1.540 121.867 120.200 0.212 0.000 2.065 315 E HA -0.301 4.048 4.350 -0.000 0.000 0.201 315 E C 2.193 178.895 176.600 0.170 0.000 1.016 315 E CA 1.716 58.293 56.400 0.295 0.000 0.818 315 E CB 0.015 29.938 29.700 0.370 0.000 0.749 315 E HN 0.345 nan 8.360 nan 0.000 0.453 316 K N -0.092 120.387 120.400 0.131 0.000 2.059 316 K HA -0.208 4.111 4.320 -0.000 0.000 0.212 316 K C 2.125 178.799 176.600 0.125 0.000 1.050 316 K CA 1.765 58.119 56.287 0.111 0.000 0.927 316 K CB 0.053 32.605 32.500 0.087 0.000 0.714 316 K HN 0.122 nan 8.250 nan 0.000 0.447 317 E N 0.121 120.396 120.200 0.125 0.000 2.075 317 E HA -0.108 4.241 4.350 -0.000 0.000 0.190 317 E C 2.104 178.835 176.600 0.219 0.000 0.969 317 E CA 1.033 57.528 56.400 0.159 0.000 0.815 317 E CB -0.107 29.665 29.700 0.120 0.000 0.776 317 E HN 0.424 nan 8.360 nan 0.000 0.457 318 I N -1.357 119.289 120.570 0.128 0.000 2.716 318 I HA -0.061 4.109 4.170 -0.000 0.000 0.259 318 I C 2.255 178.573 176.117 0.335 0.000 1.172 318 I CA 0.652 62.025 61.300 0.122 0.000 1.478 318 I CB -0.389 37.529 38.000 -0.138 0.000 1.104 318 I HN -0.084 nan 8.210 nan 0.000 0.439 319 L N 1.121 122.482 121.223 0.230 0.000 2.013 319 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 319 L C 0.135 177.163 176.870 0.263 0.000 1.073 319 L CA 2.365 57.357 54.840 0.254 0.000 0.753 319 L CB -1.984 40.181 42.059 0.175 0.000 0.890 319 L HN 0.242 nan 8.230 nan 0.000 0.432 320 P HA -0.220 nan 4.420 nan 0.000 0.218 320 P C 0.899 178.208 177.300 0.015 0.000 1.147 320 P CA 1.633 64.788 63.100 0.092 0.000 0.827 320 P CB -0.126 31.605 31.700 0.051 0.000 0.778 321 Y N -3.334 116.963 120.300 -0.005 0.000 2.490 321 Y HA 0.114 4.664 4.550 -0.000 0.000 0.281 321 Y C 1.080 176.657 175.900 -0.538 0.000 1.174 321 Y CA -0.824 57.173 58.100 -0.173 0.000 1.295 321 Y CB -0.593 37.806 38.460 -0.102 0.000 1.062 321 Y HN -0.113 nan 8.280 nan 0.000 0.522 322 F N 1.289 120.921 119.950 -0.530 0.000 2.538 322 F HA 0.276 4.803 4.527 -0.000 0.000 0.382 322 F C 1.318 176.699 175.800 -0.697 0.000 1.069 322 F CA 0.662 58.020 58.000 -1.070 0.000 1.138 322 F CB 0.217 38.897 39.000 -0.532 0.000 1.068 322 F HN 0.310 nan 8.300 nan 0.000 0.556 323 G N 5.176 113.202 108.800 -1.290 0.000 2.189 323 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 323 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 323 G C 0.628 175.183 174.900 -0.574 0.000 0.975 323 G CA 0.153 44.670 45.100 -0.971 0.000 0.644 323 G HN 0.682 nan 8.290 nan 0.000 0.537 324 R N 0.641 120.856 120.500 -0.476 0.000 4.071 324 R HA 0.246 4.586 4.340 -0.000 0.000 0.220 324 R C 1.783 177.950 176.300 -0.222 0.000 1.614 324 R CA 0.334 56.254 56.100 -0.300 0.000 1.505 324 R CB 0.145 30.287 30.300 -0.262 0.000 1.384 324 R HN 0.547 nan 8.270 nan 0.000 0.758 325 K N 1.205 121.475 120.400 -0.217 0.000 2.519 325 K HA -0.146 4.173 4.320 -0.000 0.000 0.196 325 K C 0.869 177.440 176.600 -0.049 0.000 1.041 325 K CA 1.734 57.943 56.287 -0.129 0.000 0.954 325 K CB 0.217 32.624 32.500 -0.155 0.000 0.774 325 K HN 0.362 nan 8.250 nan 0.000 0.480 326 D N -0.139 120.223 120.400 -0.063 0.000 2.350 326 D HA -0.073 4.566 4.640 -0.000 0.000 0.213 326 D C 0.963 177.258 176.300 -0.009 0.000 1.031 326 D CA 0.253 54.232 54.000 -0.034 0.000 0.861 326 D CB 0.269 41.033 40.800 -0.060 0.000 0.926 326 D HN 0.205 nan 8.370 nan 0.000 0.520 327 K N 0.120 120.512 120.400 -0.014 0.000 2.387 327 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 327 K C -0.166 176.525 176.600 0.151 0.000 1.030 327 K CA -0.174 56.107 56.287 -0.010 0.000 1.099 327 K CB 0.899 33.278 32.500 -0.202 0.000 0.863 327 K HN 0.035 nan 8.250 nan 0.000 0.529 328 S N 0.067 115.900 115.700 0.221 0.000 2.541 328 S HA 0.470 4.940 4.470 -0.000 0.000 0.280 328 S C -1.128 173.638 174.600 0.276 0.000 1.112 328 S CA -0.845 57.529 58.200 0.291 0.000 0.925 328 S CB 0.715 64.161 63.200 0.409 0.000 1.067 328 S HN 0.212 nan 8.310 nan 0.000 0.479 329 Y N 0.510 120.907 120.300 0.162 0.000 2.598 329 Y HA 0.839 5.388 4.550 -0.001 0.000 0.340 329 Y C -0.793 175.153 175.900 0.076 0.000 1.038 329 Y CA -1.559 56.602 58.100 0.101 0.000 1.100 329 Y CB 0.866 39.372 38.460 0.076 0.000 1.281 329 Y HN 0.338 nan 8.280 nan 0.000 0.488 330 V N 3.004 123.032 119.914 0.189 0.000 2.334 330 V HA 0.083 4.203 4.120 -0.000 0.000 0.267 330 V C 0.801 176.964 176.094 0.115 0.000 1.040 330 V CA -0.461 61.886 62.300 0.079 0.000 0.866 330 V CB 0.668 32.534 31.823 0.071 0.000 1.019 330 V HN 0.878 nan 8.190 nan 0.000 0.468 331 V N 2.363 122.306 119.914 0.047 0.000 3.461 331 V HA 0.601 4.721 4.120 -0.000 0.000 0.267 331 V C 0.991 177.111 176.094 0.043 0.000 1.186 331 V CA 0.981 63.328 62.300 0.077 0.000 1.154 331 V CB -0.997 30.838 31.823 0.019 0.000 0.802 331 V HN 0.981 nan 8.190 nan 0.000 0.474 332 G N -0.676 108.136 108.800 0.019 0.000 2.367 332 G HA2 0.383 4.343 3.960 -0.000 0.000 0.272 332 G HA3 0.383 4.343 3.960 -0.000 0.000 0.272 332 G C -1.026 173.874 174.900 0.000 0.000 1.271 332 G CA 0.048 45.156 45.100 0.013 0.000 0.893 332 G HN 0.067 nan 8.290 nan 0.000 0.485 333 T N 1.399 115.952 114.554 -0.002 0.000 2.930 333 T HA 0.571 4.921 4.350 -0.000 0.000 0.313 333 T C 0.375 175.070 174.700 -0.009 0.000 1.019 333 T CA 0.348 62.446 62.100 -0.004 0.000 1.004 333 T CB 0.819 69.689 68.868 0.003 0.000 0.987 333 T HN 1.423 nan 8.240 nan 0.000 0.456 334 S N 4.574 120.264 115.700 -0.017 0.000 2.575 334 S HA 0.087 4.556 4.470 -0.000 0.000 0.295 334 S C -1.297 173.297 174.600 -0.011 0.000 1.267 334 S CA -0.637 57.553 58.200 -0.017 0.000 1.074 334 S CB 0.465 63.651 63.200 -0.023 0.000 0.829 334 S HN 0.302 nan 8.310 nan 0.000 0.497 335 P HA -0.338 nan 4.420 nan 0.000 0.232 335 P C 1.827 179.123 177.300 -0.007 0.000 1.135 335 P CA 2.210 65.307 63.100 -0.006 0.000 0.969 335 P CB -0.448 31.249 31.700 -0.006 0.000 0.777 336 S N -1.213 114.481 115.700 -0.011 0.000 2.531 336 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 336 S C 1.297 175.892 174.600 -0.009 0.000 1.061 336 S CA 2.260 60.453 58.200 -0.012 0.000 1.250 336 S CB -1.147 62.043 63.200 -0.016 0.000 1.183 336 S HN 0.404 nan 8.310 nan 0.000 0.413 337 G N 1.945 110.741 108.800 -0.008 0.000 3.643 337 G HA2 0.242 4.201 3.960 -0.000 0.000 0.232 337 G HA3 0.242 4.201 3.960 -0.000 0.000 0.232 337 G C -1.268 173.632 174.900 -0.001 0.000 3.381 337 G CA 0.006 45.104 45.100 -0.003 0.000 0.783 337 G HN 0.594 nan 8.290 nan 0.000 0.357 338 D N 0.161 120.559 120.400 -0.003 0.000 2.523 338 D HA 0.442 5.082 4.640 -0.000 0.000 0.236 338 D C -0.357 175.942 176.300 -0.002 0.000 1.094 338 D CA -0.789 53.212 54.000 0.002 0.000 0.942 338 D CB 1.437 42.238 40.800 0.001 0.000 1.447 338 D HN 0.013 nan 8.370 nan 0.000 0.479 339 E N 0.270 120.474 120.200 0.008 0.000 2.493 339 E HA 0.151 4.500 4.350 -0.000 0.000 0.255 339 E C -0.462 176.113 176.600 -0.041 0.000 0.999 339 E CA 0.586 56.986 56.400 -0.000 0.000 0.934 339 E CB 0.244 29.959 29.700 0.025 0.000 0.940 339 E HN 0.140 nan 8.360 nan 0.000 0.473 340 T N 5.140 119.657 114.554 -0.061 0.000 2.794 340 T HA 0.132 4.481 4.350 -0.000 0.000 0.304 340 T C -0.023 174.567 174.700 -0.183 0.000 0.973 340 T CA -0.717 61.308 62.100 -0.126 0.000 0.972 340 T CB 0.221 69.029 68.868 -0.101 0.000 0.952 340 T HN 0.258 nan 8.240 nan 0.000 0.509 341 E N 1.817 121.828 120.200 -0.316 0.000 2.374 341 E HA 0.119 4.469 4.350 -0.000 0.000 0.260 341 E C 1.332 177.662 176.600 -0.450 0.000 1.101 341 E CA -0.598 55.594 56.400 -0.347 0.000 0.907 341 E CB 1.112 30.595 29.700 -0.362 0.000 1.014 341 E HN 0.323 nan 8.360 nan 0.000 0.427 342 I N 1.739 122.089 120.570 -0.368 0.000 2.185 342 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 342 I C 1.893 177.813 176.117 -0.328 0.000 1.088 342 I CA 1.576 62.643 61.300 -0.387 0.000 1.347 342 I CB -0.540 37.128 38.000 -0.554 0.000 1.041 342 I HN 0.591 nan 8.210 nan 0.000 0.415 343 F N -0.853 118.883 119.950 -0.357 0.000 2.259 343 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 343 F C 1.989 177.625 175.800 -0.273 0.000 1.088 343 F CA 0.818 58.530 58.000 -0.480 0.000 1.358 343 F CB -1.387 37.281 39.000 -0.553 0.000 1.040 343 F HN -0.003 nan 8.300 nan 0.000 0.505 344 D N 1.691 121.559 120.400 -0.886 0.000 2.106 344 D HA -0.209 4.430 4.640 -0.000 0.000 0.191 344 D C 2.167 178.324 176.300 -0.239 0.000 0.997 344 D CA 1.477 55.174 54.000 -0.505 0.000 0.834 344 D CB -0.419 40.081 40.800 -0.500 0.000 0.956 344 D HN 0.264 nan 8.370 nan 0.000 0.448 345 K N 0.655 120.919 120.400 -0.227 0.000 1.991 345 K HA -0.149 4.171 4.320 -0.000 0.000 0.212 345 K C 2.457 179.015 176.600 -0.070 0.000 1.049 345 K CA 0.823 57.039 56.287 -0.118 0.000 0.932 345 K CB -0.542 31.893 32.500 -0.107 0.000 0.717 345 K HN 0.120 nan 8.250 nan 0.000 0.441 346 I N 1.470 121.987 120.570 -0.089 0.000 2.113 346 I HA -0.383 3.787 4.170 -0.000 0.000 0.242 346 I C 2.602 178.715 176.117 -0.007 0.000 1.064 346 I CA 1.994 63.269 61.300 -0.041 0.000 1.320 346 I CB -0.510 37.447 38.000 -0.072 0.000 1.028 346 I HN 0.314 nan 8.210 nan 0.000 0.406 347 S N -0.037 115.650 115.700 -0.023 0.000 2.368 347 S HA -0.276 4.193 4.470 -0.000 0.000 0.225 347 S C 1.936 176.584 174.600 0.081 0.000 1.030 347 S CA 1.557 59.775 58.200 0.030 0.000 0.999 347 S CB -0.568 62.651 63.200 0.032 0.000 0.844 347 S HN 0.551 nan 8.310 nan 0.000 0.459 348 E N 1.419 121.657 120.200 0.063 0.000 2.023 348 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 348 E C 1.557 178.220 176.600 0.105 0.000 1.003 348 E CA 1.675 58.132 56.400 0.094 0.000 0.809 348 E CB -0.286 29.444 29.700 0.051 0.000 0.755 348 E HN 0.459 nan 8.360 nan 0.000 0.449 349 D N 0.071 120.515 120.400 0.074 0.000 2.228 349 D HA -0.173 4.467 4.640 -0.000 0.000 0.203 349 D C 1.882 178.255 176.300 0.121 0.000 0.988 349 D CA 0.932 54.982 54.000 0.084 0.000 0.864 349 D CB -0.120 40.715 40.800 0.058 0.000 0.928 349 D HN 0.344 nan 8.370 nan 0.000 0.469 350 I N 0.583 121.231 120.570 0.129 0.000 2.439 350 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 350 I C 2.405 178.684 176.117 0.270 0.000 1.139 350 I CA 0.634 62.047 61.300 0.188 0.000 1.438 350 I CB -0.068 38.017 38.000 0.140 0.000 1.085 350 I HN -0.080 nan 8.210 nan 0.000 0.427 351 A N 0.749 123.694 122.820 0.209 0.000 1.855 351 A HA -0.165 4.154 4.320 -0.000 0.000 0.215 351 A C 2.191 179.951 177.584 0.294 0.000 1.191 351 A CA 1.354 53.542 52.037 0.251 0.000 0.613 351 A CB -0.865 18.317 19.000 0.304 0.000 0.829 351 A HN 0.312 nan 8.150 nan 0.000 0.442 352 L N 0.094 121.453 121.223 0.227 0.000 2.265 352 L HA -0.171 4.168 4.340 -0.000 0.000 0.215 352 L C 2.463 179.440 176.870 0.178 0.000 1.117 352 L CA 2.045 56.998 54.840 0.188 0.000 0.782 352 L CB -0.290 41.849 42.059 0.132 0.000 0.914 352 L HN 0.588 nan 8.230 nan 0.000 0.441 353 K N -1.224 119.294 120.400 0.197 0.000 2.025 353 K HA -0.215 4.104 4.320 -0.000 0.000 0.207 353 K C 2.121 178.765 176.600 0.073 0.000 1.049 353 K CA 1.637 57.981 56.287 0.095 0.000 0.933 353 K CB -0.387 32.134 32.500 0.035 0.000 0.714 353 K HN 0.169 nan 8.250 nan 0.000 0.438 354 Y N 1.600 121.940 120.300 0.067 0.000 2.181 354 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 354 Y C 2.186 178.142 175.900 0.094 0.000 1.146 354 Y CA 1.148 59.288 58.100 0.065 0.000 1.164 354 Y CB -0.291 38.210 38.460 0.067 0.000 0.982 354 Y HN 0.001 nan 8.280 nan 0.000 0.515 355 L N -0.346 121.064 121.223 0.312 0.000 2.156 355 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 355 L C 2.317 179.291 176.870 0.173 0.000 1.095 355 L CA 1.239 56.236 54.840 0.263 0.000 0.770 355 L CB -0.519 41.707 42.059 0.279 0.000 0.914 355 L HN 0.193 nan 8.230 nan 0.000 0.439 356 K N 0.383 120.863 120.400 0.134 0.000 2.063 356 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 356 K C 2.035 178.676 176.600 0.068 0.000 1.048 356 K CA 1.836 58.178 56.287 0.092 0.000 0.928 356 K CB -0.143 32.398 32.500 0.068 0.000 0.713 356 K HN 0.340 nan 8.250 nan 0.000 0.442 357 S N 0.599 116.328 115.700 0.049 0.000 2.660 357 S HA 0.057 4.526 4.470 -0.000 0.000 0.223 357 S C 1.559 176.174 174.600 0.024 0.000 0.963 357 S CA 0.261 58.476 58.200 0.024 0.000 0.932 357 S CB -0.203 62.994 63.200 -0.004 0.000 0.775 357 S HN 0.177 nan 8.310 nan 0.000 0.531 358 L N 0.404 121.659 121.223 0.054 0.000 2.408 358 L HA 0.266 4.606 4.340 -0.000 0.000 0.215 358 L C 0.689 177.601 176.870 0.070 0.000 1.081 358 L CA 0.255 55.121 54.840 0.044 0.000 0.840 358 L CB -1.040 41.073 42.059 0.091 0.000 1.002 358 L HN 0.430 nan 8.230 nan 0.000 0.468 359 N N 0.875 119.630 118.700 0.091 0.000 2.608 359 N HA -0.161 4.579 4.740 -0.000 0.000 0.273 359 N C -0.674 174.925 175.510 0.148 0.000 1.133 359 N CA 0.538 53.649 53.050 0.101 0.000 0.726 359 N CB -0.427 38.106 38.487 0.077 0.000 0.890 359 N HN 0.253 nan 8.380 nan 0.000 0.548 360 V N -1.136 118.885 119.914 0.179 0.000 3.155 360 V HA 0.690 4.810 4.120 -0.000 0.000 0.313 360 V C 0.222 176.414 176.094 0.163 0.000 1.162 360 V CA -1.253 61.184 62.300 0.229 0.000 1.048 360 V CB 1.956 33.972 31.823 0.322 0.000 1.092 360 V HN 0.343 nan 8.190 nan 0.000 0.447 361 N N 0.837 119.624 118.700 0.145 0.000 2.513 361 N HA 0.579 5.318 4.740 -0.000 0.000 0.274 361 N C -0.983 174.578 175.510 0.084 0.000 1.189 361 N CA -0.136 52.969 53.050 0.092 0.000 0.975 361 N CB 2.009 40.531 38.487 0.059 0.000 1.157 361 N HN 0.662 nan 8.380 nan 0.000 0.465 362 I N 0.985 121.595 120.570 0.068 0.000 2.418 362 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 362 I C -0.506 175.634 176.117 0.038 0.000 1.008 362 I CA -0.888 60.450 61.300 0.063 0.000 1.104 362 I CB 2.032 40.084 38.000 0.087 0.000 1.264 362 I HN 0.040 nan 8.210 nan 0.000 0.438 363 V N 5.261 125.188 119.914 0.022 0.000 2.333 363 V HA 0.464 4.584 4.120 -0.000 0.000 0.274 363 V C 0.156 176.260 176.094 0.017 0.000 1.028 363 V CA -0.192 62.112 62.300 0.007 0.000 0.851 363 V CB 1.262 33.075 31.823 -0.017 0.000 1.000 363 V HN 0.846 nan 8.190 nan 0.000 0.456 364 S N 2.848 118.560 115.700 0.021 0.000 2.599 364 S HA 0.461 4.931 4.470 -0.000 0.000 0.294 364 S C 0.706 175.314 174.600 0.014 0.000 1.094 364 S CA -0.350 57.868 58.200 0.030 0.000 0.931 364 S CB 2.268 65.498 63.200 0.051 0.000 1.093 364 S HN 0.774 nan 8.310 nan 0.000 0.488 365 E N 0.859 121.067 120.200 0.014 0.000 2.046 365 E HA -0.046 4.303 4.350 -0.000 0.000 0.190 365 E C 0.370 176.967 176.600 -0.005 0.000 0.982 365 E CA 1.007 57.406 56.400 -0.001 0.000 0.800 365 E CB -0.021 29.680 29.700 0.001 0.000 0.756 365 E HN 0.752 nan 8.360 nan 0.000 0.449 366 E N -0.080 120.119 120.200 -0.002 0.000 2.338 366 E HA 0.190 4.540 4.350 -0.000 0.000 0.231 366 E C 0.179 176.779 176.600 -0.001 0.000 1.231 366 E CA -0.095 56.298 56.400 -0.012 0.000 1.490 366 E CB 0.656 30.337 29.700 -0.032 0.000 1.360 366 E HN 0.345 nan 8.360 nan 0.000 0.435 367 L N -3.554 117.673 121.223 0.006 0.000 5.022 367 L HA 0.277 4.616 4.340 -0.000 0.000 0.506 367 L C 0.901 177.777 176.870 0.011 0.000 0.878 367 L CA 0.672 55.519 54.840 0.012 0.000 1.998 367 L CB -0.140 41.934 42.059 0.024 0.000 1.806 367 L HN 0.318 nan 8.230 nan 0.000 0.606 368 G N 1.298 110.102 108.800 0.006 0.000 2.595 368 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.297 368 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.297 368 G C -0.232 174.670 174.900 0.003 0.000 1.181 368 G CA 0.195 45.295 45.100 0.000 0.000 0.963 368 G HN 0.607 nan 8.290 nan 0.000 0.541 369 V N 1.207 121.124 119.914 0.004 0.000 2.531 369 V HA 0.663 4.783 4.120 -0.000 0.000 0.301 369 V C 0.027 176.130 176.094 0.015 0.000 1.034 369 V CA -0.426 61.878 62.300 0.006 0.000 0.865 369 V CB 1.630 33.450 31.823 -0.004 0.000 0.995 369 V HN 0.647 nan 8.190 nan 0.000 0.424 370 I N 3.481 124.066 120.570 0.025 0.000 2.354 370 I HA 0.388 4.557 4.170 -0.000 0.000 0.286 370 I C -0.628 175.509 176.117 0.034 0.000 1.007 370 I CA -0.217 61.103 61.300 0.032 0.000 1.167 370 I CB 1.545 39.572 38.000 0.045 0.000 1.320 370 I HN 0.678 nan 8.210 nan 0.000 0.458 371 D N 4.781 125.197 120.400 0.027 0.000 2.373 371 D HA 0.240 4.880 4.640 -0.000 0.000 0.227 371 D C 0.158 176.479 176.300 0.035 0.000 1.091 371 D CA -0.367 53.650 54.000 0.028 0.000 0.840 371 D CB 0.708 41.517 40.800 0.015 0.000 1.060 371 D HN 0.468 nan 8.370 nan 0.000 0.502 372 N N 1.759 120.488 118.700 0.048 0.000 2.270 372 N HA 0.035 4.775 4.740 -0.000 0.000 0.198 372 N C -0.610 174.932 175.510 0.053 0.000 1.117 372 N CA -0.313 52.769 53.050 0.053 0.000 0.845 372 N CB 0.380 38.909 38.487 0.070 0.000 0.980 372 N HN 0.276 nan 8.380 nan 0.000 0.486 373 S N 0.553 116.279 115.700 0.044 0.000 3.436 373 S HA -0.184 4.286 4.470 -0.000 0.000 0.393 373 S C -0.065 174.568 174.600 0.056 0.000 0.914 373 S CA 0.457 58.679 58.200 0.038 0.000 1.317 373 S CB -1.361 61.856 63.200 0.027 0.000 0.920 373 S HN 0.531 nan 8.310 nan 0.000 0.564 374 S N 0.117 115.863 115.700 0.077 0.000 2.648 374 S HA 0.540 5.010 4.470 -0.000 0.000 0.305 374 S C 0.891 175.540 174.600 0.082 0.000 1.094 374 S CA -0.567 57.703 58.200 0.117 0.000 0.983 374 S CB 1.298 64.615 63.200 0.195 0.000 1.101 374 S HN 0.465 nan 8.310 nan 0.000 0.514 375 E N 0.324 120.556 120.200 0.054 0.000 2.478 375 E HA 0.059 4.408 4.350 -0.000 0.000 0.194 375 E C -0.715 175.785 176.600 -0.167 0.000 1.045 375 E CA -0.018 56.320 56.400 -0.103 0.000 0.868 375 E CB 0.040 29.614 29.700 -0.209 0.000 0.885 375 E HN 0.601 nan 8.360 nan 0.000 0.505 376 W N 1.916 123.242 121.300 0.043 0.000 2.338 376 W HA 0.288 4.948 4.660 -0.000 0.000 0.307 376 W C -0.272 176.255 176.519 0.013 0.000 1.167 376 W CA -0.357 57.009 57.345 0.035 0.000 1.208 376 W CB 1.623 31.163 29.460 0.135 0.000 1.228 376 W HN -0.294 nan 8.180 nan 0.000 0.499 377 T N 3.238 117.925 114.554 0.222 0.000 2.809 377 T HA 0.416 4.766 4.350 -0.000 0.000 0.284 377 T C -0.786 173.959 174.700 0.076 0.000 0.992 377 T CA -0.636 61.536 62.100 0.121 0.000 0.957 377 T CB 1.090 69.986 68.868 0.047 0.000 0.942 377 T HN 0.033 nan 8.240 nan 0.000 0.439 378 V N 4.248 124.164 119.914 0.003 0.000 2.347 378 V HA 0.424 4.544 4.120 -0.000 0.000 0.280 378 V C -0.051 176.007 176.094 -0.060 0.000 1.021 378 V CA -0.787 61.436 62.300 -0.129 0.000 0.847 378 V CB 1.373 33.100 31.823 -0.160 0.000 0.990 378 V HN 0.691 nan 8.190 nan 0.000 0.444 379 V N 7.055 126.937 119.914 -0.055 0.000 2.370 379 V HA 0.574 4.694 4.120 -0.000 0.000 0.279 379 V C -0.078 175.985 176.094 -0.052 0.000 1.029 379 V CA -0.389 61.903 62.300 -0.014 0.000 0.870 379 V CB 1.350 33.202 31.823 0.049 0.000 0.984 379 V HN 0.815 nan 8.190 nan 0.000 0.451 380 I N 0.555 121.116 120.570 -0.014 0.000 2.619 380 I HA 0.687 4.856 4.170 -0.000 0.000 0.292 380 I C -1.449 174.666 176.117 -0.002 0.000 1.100 380 I CA -0.619 60.670 61.300 -0.019 0.000 1.043 380 I CB 2.625 40.685 38.000 0.100 0.000 1.239 380 I HN 0.405 nan 8.210 nan 0.000 0.420 381 D N 7.311 127.685 120.400 -0.042 0.000 2.461 381 D HA 0.423 5.063 4.640 -0.000 0.000 0.240 381 D C -1.943 174.412 176.300 0.092 0.000 1.094 381 D CA -2.237 51.777 54.000 0.024 0.000 0.868 381 D CB 2.284 43.098 40.800 0.024 0.000 1.062 381 D HN 0.274 nan 8.370 nan 0.000 0.530 382 P HA -0.073 nan 4.420 nan 0.000 0.216 382 P C 0.043 177.596 177.300 0.421 0.000 1.154 382 P CA 1.193 64.546 63.100 0.422 0.000 0.865 382 P CB 0.272 32.123 31.700 0.251 0.000 0.789 383 I N -1.346 119.365 120.570 0.235 0.000 2.534 383 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 383 I C -0.854 175.382 176.117 0.199 0.000 1.094 383 I CA -0.795 60.644 61.300 0.232 0.000 1.055 383 I CB 2.061 40.108 38.000 0.079 0.000 1.225 383 I HN -0.232 nan 8.210 nan 0.000 0.435 384 D N 4.844 125.386 120.400 0.236 0.000 2.373 384 D HA 0.597 5.236 4.640 -0.000 0.000 0.227 384 D C 0.603 177.062 176.300 0.266 0.000 1.091 384 D CA 0.397 54.512 54.000 0.192 0.000 0.840 384 D CB 1.151 42.033 40.800 0.135 0.000 1.060 384 D HN 0.881 nan 8.370 nan 0.000 0.502 385 G N 2.685 111.647 108.800 0.271 0.000 2.468 385 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.143 385 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.143 385 G C 1.100 176.229 174.900 0.382 0.000 1.065 385 G CA 0.120 45.432 45.100 0.354 0.000 0.776 385 G HN 0.424 nan 8.290 nan 0.000 0.486 386 S N -0.223 115.682 115.700 0.341 0.000 2.392 386 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 386 S C 1.938 176.797 174.600 0.432 0.000 1.041 386 S CA 1.894 60.349 58.200 0.425 0.000 1.100 386 S CB -0.479 62.929 63.200 0.346 0.000 1.029 386 S HN 0.925 nan 8.310 nan 0.000 0.424 387 F N 3.510 123.603 119.950 0.239 0.000 2.039 387 F HA -0.344 4.183 4.527 -0.000 0.000 0.296 387 F C 2.128 178.024 175.800 0.160 0.000 1.119 387 F CA 2.159 60.265 58.000 0.176 0.000 1.211 387 F CB -0.636 38.449 39.000 0.141 0.000 0.956 387 F HN 0.138 nan 8.300 nan 0.000 0.496 388 N N -0.008 118.925 118.700 0.388 0.000 2.137 388 N HA -0.259 4.481 4.740 -0.000 0.000 0.190 388 N C 1.748 177.342 175.510 0.140 0.000 1.017 388 N CA 1.769 54.987 53.050 0.280 0.000 0.859 388 N CB -1.057 37.704 38.487 0.456 0.000 1.002 388 N HN 0.489 nan 8.380 nan 0.000 0.428 389 F N 1.148 121.080 119.950 -0.030 0.000 2.113 389 F HA 0.055 4.581 4.527 -0.000 0.000 0.297 389 F C 2.073 177.701 175.800 -0.287 0.000 1.103 389 F CA 0.947 58.766 58.000 -0.301 0.000 1.248 389 F CB -0.251 38.417 39.000 -0.553 0.000 0.999 389 F HN -0.036 nan 8.300 nan 0.000 0.475 390 I N 0.070 120.377 120.570 -0.440 0.000 3.226 390 I HA -0.109 4.060 4.170 -0.000 0.000 0.277 390 I C 0.988 176.791 176.117 -0.523 0.000 1.243 390 I CA 0.532 61.469 61.300 -0.604 0.000 1.459 390 I CB -0.385 37.454 38.000 -0.268 0.000 1.093 390 I HN 0.154 nan 8.210 nan 0.000 0.453 391 N N 1.316 119.727 118.700 -0.482 0.000 2.314 391 N HA 0.058 4.798 4.740 -0.000 0.000 0.200 391 N C 1.057 176.320 175.510 -0.411 0.000 1.135 391 N CA 0.820 53.592 53.050 -0.463 0.000 0.835 391 N CB 0.514 38.640 38.487 -0.602 0.000 0.989 391 N HN 0.437 nan 8.380 nan 0.000 0.478 392 G N 1.501 109.940 108.800 -0.600 0.000 2.225 392 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 392 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 392 G C 0.057 174.898 174.900 -0.098 0.000 1.024 392 G CA -0.007 44.599 45.100 -0.823 0.000 0.784 392 G HN 0.370 nan 8.290 nan 0.000 0.507 393 I N 1.544 122.202 120.570 0.146 0.000 2.312 393 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 393 I C -1.454 174.987 176.117 0.539 0.000 1.031 393 I CA -2.341 59.146 61.300 0.313 0.000 1.293 393 I CB 1.471 39.630 38.000 0.265 0.000 1.403 393 I HN -0.106 nan 8.210 nan 0.000 0.484 394 P HA 0.091 nan 4.420 nan 0.000 0.225 394 P C -0.602 176.922 177.300 0.372 0.000 1.768 394 P CA 0.265 63.618 63.100 0.422 0.000 0.943 394 P CB -0.555 31.301 31.700 0.260 0.000 1.936 395 F N 3.207 123.349 119.950 0.320 0.000 2.771 395 F HA 0.450 4.976 4.527 -0.001 0.000 0.365 395 F C -0.603 175.420 175.800 0.371 0.000 1.169 395 F CA -0.711 57.383 58.000 0.157 0.000 1.093 395 F CB 0.977 40.014 39.000 0.062 0.000 1.363 395 F HN -0.027 nan 8.300 nan 0.000 0.496 396 F N 2.212 122.140 119.950 -0.038 0.000 2.741 396 F HA 0.921 5.448 4.527 -0.001 0.000 0.311 396 F C -1.567 174.261 175.800 0.048 0.000 1.149 396 F CA -1.293 56.744 58.000 0.061 0.000 0.930 396 F CB 1.156 40.236 39.000 0.135 0.000 1.312 396 F HN 0.417 nan 8.300 nan 0.000 0.450 397 A N 1.461 124.409 122.820 0.213 0.000 2.577 397 A HA 0.605 4.925 4.320 -0.000 0.000 0.297 397 A C -2.265 175.536 177.584 0.361 0.000 1.060 397 A CA -0.618 51.510 52.037 0.151 0.000 0.697 397 A CB 1.014 19.976 19.000 -0.065 0.000 1.281 397 A HN 1.201 nan 8.150 nan 0.000 0.402 398 F N 2.223 122.297 119.950 0.206 0.000 2.438 398 F HA 0.551 5.078 4.527 -0.000 0.000 0.356 398 F C -0.128 175.766 175.800 0.157 0.000 1.099 398 F CA -0.576 57.554 58.000 0.216 0.000 1.185 398 F CB 0.465 39.562 39.000 0.162 0.000 1.115 398 F HN 0.582 nan 8.300 nan 0.000 0.526 399 C N 7.422 126.441 119.300 -0.468 0.000 2.322 399 C HA 0.562 5.021 4.460 -0.000 0.000 0.324 399 C C -0.834 173.853 174.990 -0.504 0.000 1.284 399 C CA -0.865 57.931 59.018 -0.370 0.000 1.606 399 C CB -0.022 27.639 27.740 -0.131 0.000 2.251 399 C HN 0.786 nan 8.230 nan 0.000 0.502 400 F N 2.396 122.069 119.950 -0.462 0.000 2.745 400 F HA 0.614 5.141 4.527 -0.000 0.000 0.343 400 F C 0.045 175.772 175.800 -0.122 0.000 1.196 400 F CA -0.063 57.760 58.000 -0.294 0.000 1.021 400 F CB 0.919 39.781 39.000 -0.230 0.000 1.297 400 F HN 0.686 nan 8.300 nan 0.000 0.486 401 G N 4.758 113.359 108.800 -0.331 0.000 2.530 401 G HA2 0.587 4.547 3.960 -0.000 0.000 0.316 401 G HA3 0.587 4.547 3.960 -0.000 0.000 0.316 401 G C -1.909 172.762 174.900 -0.382 0.000 1.298 401 G CA -0.804 44.128 45.100 -0.281 0.000 0.948 401 G HN 0.495 nan 8.290 nan 0.000 0.486 402 V N 2.077 121.719 119.914 -0.453 0.000 2.398 402 V HA 0.580 4.699 4.120 -0.000 0.000 0.286 402 V C -0.869 175.045 176.094 -0.301 0.000 1.026 402 V CA -0.688 61.343 62.300 -0.448 0.000 0.868 402 V CB 0.790 32.117 31.823 -0.828 0.000 0.982 402 V HN 0.551 nan 8.190 nan 0.000 0.443 403 F N 2.917 122.831 119.950 -0.061 0.000 2.495 403 F HA 0.613 5.140 4.527 -0.000 0.000 0.327 403 F C 0.149 175.882 175.800 -0.112 0.000 1.103 403 F CA -0.829 57.161 58.000 -0.017 0.000 0.949 403 F CB 2.007 40.972 39.000 -0.059 0.000 1.142 403 F HN 0.328 nan 8.300 nan 0.000 0.457 404 K N 2.257 122.575 120.400 -0.137 0.000 2.394 404 K HA 0.360 4.680 4.320 -0.000 0.000 0.260 404 K C -0.210 176.200 176.600 -0.316 0.000 0.967 404 K CA -0.370 55.525 56.287 -0.652 0.000 0.855 404 K CB 0.538 32.295 32.500 -1.238 0.000 1.101 404 K HN 0.680 nan 8.250 nan 0.000 0.433 405 N N 3.457 121.981 118.700 -0.293 0.000 2.747 405 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 405 N C -1.182 174.270 175.510 -0.096 0.000 1.107 405 N CA 1.161 54.112 53.050 -0.166 0.000 0.707 405 N CB -1.546 36.852 38.487 -0.149 0.000 1.054 405 N HN 0.987 nan 8.380 nan 0.000 0.555 406 N N -1.404 117.251 118.700 -0.074 0.000 2.727 406 N HA -0.251 4.488 4.740 -0.000 0.000 0.249 406 N C -0.820 174.684 175.510 -0.011 0.000 1.048 406 N CA 1.167 54.165 53.050 -0.087 0.000 0.714 406 N CB -0.368 38.023 38.487 -0.158 0.000 0.959 406 N HN 0.512 nan 8.380 nan 0.000 0.544 407 E N 0.332 120.618 120.200 0.143 0.000 2.266 407 E HA 0.434 4.783 4.350 -0.000 0.000 0.268 407 E C -2.486 174.313 176.600 0.331 0.000 0.879 407 E CA -1.991 54.530 56.400 0.202 0.000 0.762 407 E CB 1.591 31.339 29.700 0.079 0.000 1.199 407 E HN -0.069 nan 8.360 nan 0.000 0.422 408 P HA 0.014 nan 4.420 nan 0.000 0.268 408 P C -0.713 176.559 177.300 -0.047 0.000 1.205 408 P CA 0.423 63.416 63.100 -0.179 0.000 0.771 408 P CB 0.750 32.459 31.700 0.016 0.000 0.858 409 Y N 3.022 123.166 120.300 -0.260 0.000 2.820 409 Y HA 0.301 4.851 4.550 -0.000 0.000 0.261 409 Y C -0.301 175.665 175.900 0.109 0.000 1.123 409 Y CA 0.153 58.270 58.100 0.028 0.000 1.217 409 Y CB 0.721 39.280 38.460 0.166 0.000 1.432 409 Y HN 0.328 nan 8.280 nan 0.000 0.461 410 Y N 0.078 120.335 120.300 -0.072 0.000 2.552 410 Y HA 0.603 5.152 4.550 -0.000 0.000 0.337 410 Y C -0.905 174.854 175.900 -0.235 0.000 1.094 410 Y CA -0.807 57.172 58.100 -0.202 0.000 1.028 410 Y CB 1.988 40.323 38.460 -0.208 0.000 1.321 410 Y HN 0.093 nan 8.280 nan 0.000 0.456 411 G N 4.611 112.791 108.800 -1.034 0.000 2.707 411 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 411 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 411 G C -2.726 171.674 174.900 -0.834 0.000 1.442 411 G CA -0.636 44.056 45.100 -0.680 0.000 1.009 411 G HN 0.596 nan 8.290 nan 0.000 0.515 412 L N 1.455 122.486 121.223 -0.320 0.000 2.346 412 L HA 0.869 5.209 4.340 -0.000 0.000 0.276 412 L C -0.269 176.663 176.870 0.104 0.000 1.006 412 L CA -0.347 54.504 54.840 0.018 0.000 0.817 412 L CB 2.474 44.721 42.059 0.312 0.000 1.272 412 L HN 0.423 nan 8.230 nan 0.000 0.421 413 T N 4.441 119.107 114.554 0.187 0.000 2.965 413 T HA 0.266 4.615 4.350 -0.000 0.000 0.306 413 T C -1.429 173.447 174.700 0.294 0.000 0.991 413 T CA -0.112 62.092 62.100 0.173 0.000 1.001 413 T CB 0.330 69.246 68.868 0.079 0.000 0.984 413 T HN 0.429 nan 8.240 nan 0.000 0.446 414 Y N 2.771 123.084 120.300 0.023 0.000 2.385 414 Y HA 0.369 4.919 4.550 -0.000 0.000 0.341 414 Y C 0.526 176.152 175.900 -0.456 0.000 0.965 414 Y CA -0.668 57.264 58.100 -0.280 0.000 1.180 414 Y CB 0.616 38.820 38.460 -0.428 0.000 1.139 414 Y HN 0.559 nan 8.280 nan 0.000 0.502 415 E N 6.518 126.274 120.200 -0.740 0.000 1.936 415 E HA 0.064 4.414 4.350 -0.000 0.000 0.267 415 E C 0.086 175.997 176.600 -1.149 0.000 1.076 415 E CA -0.183 55.767 56.400 -0.751 0.000 0.870 415 E CB 0.218 29.717 29.700 -0.335 0.000 1.093 415 E HN 0.846 nan 8.360 nan 0.000 0.411 416 F N 2.290 121.496 119.950 -1.240 0.000 2.032 416 F HA -0.339 4.188 4.527 -0.000 0.000 0.297 416 F C 1.918 177.329 175.800 -0.649 0.000 1.125 416 F CA 1.314 58.704 58.000 -1.017 0.000 1.202 416 F CB -0.313 38.313 39.000 -0.623 0.000 0.958 416 F HN 0.494 nan 8.300 nan 0.000 0.491 417 L N -1.113 119.885 121.223 -0.375 0.000 2.456 417 L HA -0.121 4.218 4.340 -0.000 0.000 0.224 417 L C 1.826 178.575 176.870 -0.202 0.000 1.148 417 L CA 1.094 55.795 54.840 -0.231 0.000 0.825 417 L CB -0.834 41.092 42.059 -0.222 0.000 0.937 417 L HN 0.231 nan 8.230 nan 0.000 0.450 418 T N -1.695 112.689 114.554 -0.284 0.000 3.014 418 T HA 0.067 4.416 4.350 -0.000 0.000 0.250 418 T C 0.677 175.230 174.700 -0.244 0.000 1.060 418 T CA -0.206 61.758 62.100 -0.225 0.000 1.040 418 T CB 0.207 68.943 68.868 -0.220 0.000 0.971 418 T HN 0.182 nan 8.240 nan 0.000 0.497 419 K N 1.604 121.789 120.400 -0.358 0.000 3.077 419 K HA -0.122 4.198 4.320 -0.000 0.000 0.264 419 K C -0.596 175.844 176.600 -0.267 0.000 1.008 419 K CA 0.005 56.120 56.287 -0.287 0.000 0.740 419 K CB -1.650 30.796 32.500 -0.090 0.000 1.273 419 K HN 0.178 nan 8.250 nan 0.000 0.477 420 S N 0.639 116.084 115.700 -0.425 0.000 2.422 420 S HA 0.430 4.900 4.470 -0.000 0.000 0.308 420 S C -0.304 174.065 174.600 -0.385 0.000 1.097 420 S CA -0.590 57.369 58.200 -0.402 0.000 1.099 420 S CB 0.279 63.180 63.200 -0.498 0.000 0.976 420 S HN 0.219 nan 8.310 nan 0.000 0.471 421 F N 3.782 123.672 119.950 -0.100 0.000 2.390 421 F HA 0.333 4.859 4.527 -0.000 0.000 0.361 421 F C -0.165 175.557 175.800 -0.129 0.000 1.124 421 F CA -0.563 57.437 58.000 -0.000 0.000 1.149 421 F CB 0.477 39.484 39.000 0.012 0.000 1.160 421 F HN 0.515 nan 8.300 nan 0.000 0.501 422 Y N 2.778 123.212 120.300 0.222 0.000 2.326 422 Y HA 0.418 4.968 4.550 -0.000 0.000 0.337 422 Y C 0.100 176.065 175.900 0.108 0.000 1.023 422 Y CA -0.678 57.502 58.100 0.132 0.000 1.143 422 Y CB 0.886 39.383 38.460 0.062 0.000 1.183 422 Y HN 0.544 nan 8.280 nan 0.000 0.485 423 E N 1.441 121.776 120.200 0.225 0.000 2.423 423 E HA 0.910 5.260 4.350 -0.000 0.000 0.280 423 E C -1.953 174.694 176.600 0.078 0.000 1.030 423 E CA -1.542 54.885 56.400 0.045 0.000 0.812 423 E CB 2.041 31.783 29.700 0.070 0.000 1.313 423 E HN 0.544 nan 8.360 nan 0.000 0.456 424 A N 1.281 124.041 122.820 -0.100 0.000 2.465 424 A HA 0.516 4.836 4.320 -0.000 0.000 0.292 424 A C -2.065 175.522 177.584 0.004 0.000 1.041 424 A CA -0.660 51.403 52.037 0.042 0.000 0.718 424 A CB 0.827 19.840 19.000 0.023 0.000 1.266 424 A HN 0.509 nan 8.150 nan 0.000 0.403 425 Y N 2.044 122.452 120.300 0.181 0.000 2.304 425 Y HA 0.289 4.839 4.550 -0.000 0.000 0.328 425 Y C 1.130 177.021 175.900 -0.015 0.000 1.123 425 Y CA 0.303 58.490 58.100 0.145 0.000 1.218 425 Y CB 1.111 39.617 38.460 0.077 0.000 1.207 425 Y HN 0.616 nan 8.280 nan 0.000 0.495 426 K N 2.100 122.529 120.400 0.048 0.000 2.491 426 K HA 0.033 4.352 4.320 -0.000 0.000 0.279 426 K C 0.993 177.592 176.600 -0.002 0.000 1.026 426 K CA 1.293 57.574 56.287 -0.010 0.000 1.070 426 K CB -0.167 32.307 32.500 -0.043 0.000 0.887 426 K HN 1.061 nan 8.250 nan 0.000 0.481 427 G N 3.925 112.738 108.800 0.021 0.000 2.225 427 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 427 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 427 G C 0.762 175.691 174.900 0.049 0.000 0.988 427 G CA 0.570 45.685 45.100 0.025 0.000 0.625 427 G HN 0.633 nan 8.290 nan 0.000 0.527 428 K N 1.301 121.754 120.400 0.089 0.000 2.358 428 K HA 0.450 4.770 4.320 -0.000 0.000 0.197 428 K C 1.021 177.735 176.600 0.191 0.000 1.025 428 K CA 1.433 57.797 56.287 0.127 0.000 1.104 428 K CB -0.094 32.491 32.500 0.141 0.000 0.855 428 K HN 1.829 nan 8.250 nan 0.000 0.531 429 G N 0.411 109.306 108.800 0.158 0.000 2.663 429 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.686 429 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.686 429 G C -1.081 173.939 174.900 0.200 0.000 1.246 429 G CA -0.404 44.780 45.100 0.140 0.000 0.795 429 G HN 0.346 nan 8.290 nan 0.000 0.627 430 A N 0.627 123.480 122.820 0.055 0.000 2.305 430 A HA 0.884 5.204 4.320 -0.000 0.000 0.322 430 A C -0.765 176.805 177.584 -0.022 0.000 1.187 430 A CA -0.410 51.687 52.037 0.099 0.000 0.825 430 A CB 0.910 19.936 19.000 0.043 0.000 1.164 430 A HN 1.250 nan 8.150 nan 0.000 0.498 431 Y N 0.402 120.750 120.300 0.079 0.000 2.524 431 Y HA 0.606 5.156 4.550 -0.000 0.000 0.344 431 Y C -0.328 175.618 175.900 0.077 0.000 1.012 431 Y CA -0.914 57.231 58.100 0.074 0.000 1.068 431 Y CB 2.267 40.773 38.460 0.077 0.000 1.249 431 Y HN 0.576 nan 8.280 nan 0.000 0.468 432 L N 3.665 124.979 121.223 0.152 0.000 2.427 432 L HA 0.516 4.856 4.340 -0.000 0.000 0.264 432 L C -0.616 176.258 176.870 0.007 0.000 0.989 432 L CA -0.538 54.294 54.840 -0.014 0.000 0.865 432 L CB 0.352 42.341 42.059 -0.116 0.000 1.209 432 L HN 0.744 nan 8.230 nan 0.000 0.430 433 N N 3.955 122.688 118.700 0.055 0.000 2.747 433 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 433 N C 0.998 176.572 175.510 0.106 0.000 1.107 433 N CA 1.438 54.537 53.050 0.082 0.000 0.707 433 N CB -1.226 37.272 38.487 0.019 0.000 1.054 433 N HN 1.299 nan 8.380 nan 0.000 0.555 434 G N -1.008 107.901 108.800 0.182 0.000 2.299 434 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.237 434 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.237 434 G C 0.149 175.278 174.900 0.382 0.000 1.027 434 G CA 0.429 45.668 45.100 0.233 0.000 0.619 434 G HN 0.508 nan 8.290 nan 0.000 0.513 435 R N 1.062 121.684 120.500 0.204 0.000 2.340 435 R HA 0.447 4.787 4.340 -0.000 0.000 0.300 435 R C 0.399 176.660 176.300 -0.064 0.000 1.069 435 R CA -0.386 55.767 56.100 0.089 0.000 0.984 435 R CB 0.803 31.117 30.300 0.023 0.000 1.003 435 R HN 0.215 nan 8.270 nan 0.000 0.459 436 K N 3.521 123.757 120.400 -0.273 0.000 2.412 436 K HA 0.095 4.414 4.320 -0.000 0.000 0.281 436 K C 0.043 176.481 176.600 -0.270 0.000 1.027 436 K CA 0.080 56.011 56.287 -0.594 0.000 0.989 436 K CB 0.378 32.561 32.500 -0.528 0.000 0.935 436 K HN 0.443 nan 8.250 nan 0.000 0.475 437 I N 0.023 120.457 120.570 -0.228 0.000 2.982 437 I HA 0.585 4.754 4.170 -0.000 0.000 0.312 437 I C -0.584 175.486 176.117 -0.079 0.000 1.041 437 I CA -0.939 60.306 61.300 -0.092 0.000 1.053 437 I CB 1.749 39.744 38.000 -0.008 0.000 1.248 437 I HN 0.379 nan 8.210 nan 0.000 0.471 438 K N 2.570 122.946 120.400 -0.039 0.000 2.572 438 K HA 0.375 4.695 4.320 -0.000 0.000 0.263 438 K C -0.942 175.656 176.600 -0.005 0.000 0.932 438 K CA -0.680 55.592 56.287 -0.026 0.000 0.838 438 K CB 2.504 34.984 32.500 -0.032 0.000 1.366 438 K HN 0.767 nan 8.250 nan 0.000 0.425 439 V N 0.420 120.338 119.914 0.006 0.000 3.209 439 V HA 0.109 4.229 4.120 -0.000 0.000 0.305 439 V C 0.443 176.554 176.094 0.030 0.000 1.127 439 V CA -0.164 62.150 62.300 0.023 0.000 1.235 439 V CB 0.238 32.081 31.823 0.033 0.000 0.987 439 V HN 0.843 nan 8.190 nan 0.000 0.499 440 K N 1.635 122.061 120.400 0.043 0.000 2.401 440 K HA 0.058 4.378 4.320 -0.000 0.000 0.278 440 K C -0.166 176.475 176.600 0.069 0.000 1.018 440 K CA -0.340 55.974 56.287 0.045 0.000 0.981 440 K CB 0.293 32.822 32.500 0.048 0.000 0.933 440 K HN 0.905 nan 8.250 nan 0.000 0.477 441 D N 3.580 124.013 120.400 0.054 0.000 2.458 441 D HA -0.047 4.593 4.640 -0.000 0.000 0.243 441 D C -0.178 176.185 176.300 0.105 0.000 1.146 441 D CA 0.193 54.239 54.000 0.077 0.000 0.877 441 D CB 0.206 41.033 40.800 0.045 0.000 1.176 441 D HN 0.354 nan 8.370 nan 0.000 0.461 442 F N 2.889 122.845 119.950 0.010 0.000 2.529 442 F HA 0.083 4.610 4.527 -0.000 0.000 0.365 442 F C 0.501 176.307 175.800 0.010 0.000 1.102 442 F CA 0.134 58.142 58.000 0.012 0.000 1.271 442 F CB 0.420 39.426 39.000 0.012 0.000 1.120 442 F HN 0.115 nan 8.300 nan 0.000 0.579 443 N N 7.591 125.811 118.700 -0.800 0.000 2.549 443 N HA 0.248 4.988 4.740 -0.000 0.000 0.290 443 N C -2.315 172.734 175.510 -0.768 0.000 1.122 443 N CA -1.804 50.892 53.050 -0.590 0.000 0.885 443 N CB 2.105 40.434 38.487 -0.263 0.000 1.455 443 N HN 0.207 nan 8.380 nan 0.000 0.521 444 P HA 0.008 nan 4.420 nan 0.000 0.226 444 P C -0.032 177.157 177.300 -0.185 0.000 1.153 444 P CA 0.979 63.858 63.100 -0.368 0.000 0.777 444 P CB 0.420 32.083 31.700 -0.062 0.000 0.794 445 N N -0.540 118.060 118.700 -0.167 0.000 2.270 445 N HA 0.046 4.786 4.740 -0.000 0.000 0.198 445 N C 0.753 176.205 175.510 -0.097 0.000 1.117 445 N CA -0.076 52.916 53.050 -0.097 0.000 0.845 445 N CB -0.028 38.418 38.487 -0.068 0.000 0.980 445 N HN 0.127 nan 8.380 nan 0.000 0.486 446 N N 1.041 119.653 118.700 -0.147 0.000 2.598 446 N HA 0.178 4.918 4.740 -0.000 0.000 0.295 446 N C -1.131 174.310 175.510 -0.115 0.000 1.729 446 N CA -0.146 52.837 53.050 -0.111 0.000 0.877 446 N CB 0.571 38.996 38.487 -0.103 0.000 1.405 446 N HN 0.001 nan 8.380 nan 0.000 0.491 447 I N 1.387 121.896 120.570 -0.101 0.000 2.471 447 I HA 0.121 4.291 4.170 -0.000 0.000 0.286 447 I C 0.040 176.162 176.117 0.009 0.000 1.079 447 I CA -0.190 61.083 61.300 -0.046 0.000 1.398 447 I CB 1.356 39.357 38.000 0.001 0.000 1.403 447 I HN -0.161 nan 8.210 nan 0.000 0.530 448 V N 8.014 127.949 119.914 0.035 0.000 2.407 448 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 448 V C -0.080 176.065 176.094 0.086 0.000 1.018 448 V CA -0.418 61.913 62.300 0.052 0.000 0.842 448 V CB 1.277 33.129 31.823 0.048 0.000 0.996 448 V HN 0.615 nan 8.190 nan 0.000 0.426 449 I N 1.798 122.421 120.570 0.088 0.000 3.074 449 I HA 0.892 5.062 4.170 -0.000 0.000 0.310 449 I C -0.600 175.539 176.117 0.037 0.000 1.153 449 I CA -0.632 60.742 61.300 0.123 0.000 0.993 449 I CB 2.539 40.674 38.000 0.225 0.000 1.237 449 I HN 0.453 nan 8.210 nan 0.000 0.443 450 S N 1.907 117.609 115.700 0.003 0.000 2.526 450 S HA 0.869 5.339 4.470 -0.000 0.000 0.293 450 S C -1.380 173.069 174.600 -0.252 0.000 1.092 450 S CA -0.397 57.656 58.200 -0.245 0.000 0.980 450 S CB 1.243 64.293 63.200 -0.251 0.000 1.048 450 S HN 0.797 nan 8.310 nan 0.000 0.483 451 Y N 0.591 120.508 120.300 -0.639 0.000 2.624 451 Y HA 0.693 5.242 4.550 -0.000 0.000 0.334 451 Y C -2.283 173.055 175.900 -0.937 0.000 1.155 451 Y CA -1.433 56.122 58.100 -0.908 0.000 1.046 451 Y CB 0.726 38.494 38.460 -1.153 0.000 1.316 451 Y HN 0.502 nan 8.280 nan 0.000 0.457 452 Y N 2.329 122.462 120.300 -0.277 0.000 2.488 452 Y HA 0.548 5.098 4.550 -0.000 0.000 0.330 452 Y C -2.871 173.039 175.900 0.017 0.000 1.013 452 Y CA -2.603 55.443 58.100 -0.089 0.000 1.304 452 Y CB 1.642 40.080 38.460 -0.037 0.000 1.098 452 Y HN 0.359 nan 8.280 nan 0.000 0.498 453 P HA 0.250 nan 4.420 nan 0.000 0.284 453 P C -0.151 177.257 177.300 0.181 0.000 1.258 453 P CA -0.474 62.779 63.100 0.255 0.000 0.824 453 P CB 1.823 33.663 31.700 0.234 0.000 1.038 454 S N 1.165 116.967 115.700 0.169 0.000 2.617 454 S HA 0.176 4.645 4.470 -0.000 0.000 0.259 454 S C 0.779 175.428 174.600 0.082 0.000 1.301 454 S CA -0.629 57.635 58.200 0.106 0.000 0.984 454 S CB 0.253 63.506 63.200 0.087 0.000 0.954 454 S HN 0.450 nan 8.310 nan 0.000 0.572 455 K N 0.053 120.487 120.400 0.056 0.000 3.025 455 K HA 0.140 4.460 4.320 -0.000 0.000 0.260 455 K C -0.100 176.522 176.600 0.037 0.000 1.023 455 K CA 0.126 56.439 56.287 0.043 0.000 1.194 455 K CB -0.446 32.073 32.500 0.031 0.000 1.094 455 K HN 0.519 nan 8.250 nan 0.000 0.460 456 K N -0.828 119.598 120.400 0.043 0.000 2.574 456 K HA 0.188 4.508 4.320 -0.000 0.000 0.215 456 K C -0.378 176.238 176.600 0.027 0.000 1.485 456 K CA -0.229 56.076 56.287 0.030 0.000 1.006 456 K CB 0.580 33.096 32.500 0.027 0.000 1.254 456 K HN -0.004 nan 8.250 nan 0.000 0.580 457 I N 2.233 122.828 120.570 0.042 0.000 2.634 457 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 457 I C 0.307 176.430 176.117 0.009 0.000 1.124 457 I CA -0.181 61.136 61.300 0.028 0.000 1.417 457 I CB 0.424 38.461 38.000 0.062 0.000 1.396 457 I HN 0.023 nan 8.210 nan 0.000 0.571 458 D N 5.672 126.066 120.400 -0.010 0.000 2.498 458 D HA 0.105 4.745 4.640 -0.000 0.000 0.229 458 D C 1.166 177.449 176.300 -0.028 0.000 1.188 458 D CA 0.237 54.228 54.000 -0.015 0.000 1.028 458 D CB 0.181 40.970 40.800 -0.018 0.000 1.087 458 D HN 0.429 nan 8.370 nan 0.000 0.510 459 L N 1.709 122.921 121.223 -0.019 0.000 2.081 459 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 459 L C 2.315 179.170 176.870 -0.026 0.000 1.080 459 L CA 0.994 55.816 54.840 -0.030 0.000 0.754 459 L CB -0.315 41.754 42.059 0.017 0.000 0.893 459 L HN 0.437 nan 8.230 nan 0.000 0.433 460 E N 0.630 120.823 120.200 -0.012 0.000 2.023 460 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 460 E C 2.211 178.802 176.600 -0.016 0.000 1.003 460 E CA 1.626 58.021 56.400 -0.009 0.000 0.809 460 E CB -0.036 29.661 29.700 -0.005 0.000 0.755 460 E HN 0.367 nan 8.360 nan 0.000 0.449 461 K N 0.616 121.004 120.400 -0.021 0.000 2.057 461 K HA -0.174 4.145 4.320 -0.000 0.000 0.207 461 K C 2.434 179.014 176.600 -0.033 0.000 1.049 461 K CA 0.871 57.145 56.287 -0.022 0.000 0.931 461 K CB -0.217 32.270 32.500 -0.022 0.000 0.714 461 K HN 0.012 nan 8.250 nan 0.000 0.440 462 L N 1.610 122.799 121.223 -0.056 0.000 1.971 462 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 462 L C 2.317 179.146 176.870 -0.068 0.000 1.072 462 L CA 1.809 56.593 54.840 -0.093 0.000 0.758 462 L CB -0.334 41.610 42.059 -0.190 0.000 0.889 462 L HN 0.099 nan 8.230 nan 0.000 0.433 463 R N -0.614 119.856 120.500 -0.050 0.000 2.237 463 R HA -0.078 4.262 4.340 -0.000 0.000 0.219 463 R C 1.821 178.120 176.300 -0.002 0.000 1.080 463 R CA 0.899 56.994 56.100 -0.009 0.000 0.995 463 R CB -0.267 30.040 30.300 0.012 0.000 0.875 463 R HN 0.528 nan 8.270 nan 0.000 0.462 464 N N 0.140 118.835 118.700 -0.008 0.000 2.446 464 N HA -0.072 4.668 4.740 -0.000 0.000 0.179 464 N C 0.891 176.401 175.510 0.001 0.000 1.054 464 N CA 0.739 53.787 53.050 -0.003 0.000 0.905 464 N CB 0.358 38.843 38.487 -0.005 0.000 0.973 464 N HN 0.147 nan 8.380 nan 0.000 0.448 465 K N 0.618 121.019 120.400 0.002 0.000 2.128 465 K HA 0.073 4.392 4.320 -0.000 0.000 0.202 465 K C 1.278 177.888 176.600 0.017 0.000 1.050 465 K CA 0.302 56.597 56.287 0.013 0.000 0.966 465 K CB -0.755 31.757 32.500 0.020 0.000 0.759 465 K HN 0.063 nan 8.250 nan 0.000 0.454 466 V N 0.469 120.395 119.914 0.020 0.000 2.785 466 V HA 0.299 4.419 4.120 -0.000 0.000 0.300 466 V C 1.228 177.330 176.094 0.013 0.000 1.062 466 V CA -0.610 61.706 62.300 0.026 0.000 1.029 466 V CB 1.739 33.594 31.823 0.053 0.000 1.024 466 V HN 0.175 nan 8.190 nan 0.000 0.477 467 K N 1.938 122.340 120.400 0.003 0.000 2.308 467 K HA 0.337 4.657 4.320 -0.000 0.000 0.197 467 K C 0.805 177.407 176.600 0.003 0.000 1.049 467 K CA 0.192 56.477 56.287 -0.004 0.000 0.991 467 K CB 0.366 32.855 32.500 -0.019 0.000 0.836 467 K HN 0.819 nan 8.250 nan 0.000 0.500 468 R N 0.155 120.662 120.500 0.011 0.000 2.698 468 R HA 0.433 4.772 4.340 -0.000 0.000 0.275 468 R C -1.661 174.645 176.300 0.010 0.000 1.001 468 R CA -0.922 55.182 56.100 0.006 0.000 0.896 468 R CB 2.626 32.929 30.300 0.004 0.000 1.218 468 R HN -0.139 nan 8.270 nan 0.000 0.462 469 V N 2.515 122.415 119.914 -0.022 0.000 2.680 469 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 469 V C -0.453 175.521 176.094 -0.200 0.000 1.052 469 V CA -0.878 61.381 62.300 -0.069 0.000 0.908 469 V CB 2.101 33.908 31.823 -0.027 0.000 1.001 469 V HN 0.622 nan 8.190 nan 0.000 0.431 470 R N 4.172 124.460 120.500 -0.353 0.000 2.564 470 R HA 0.663 5.003 4.340 -0.000 0.000 0.284 470 R C -1.770 173.976 176.300 -0.925 0.000 1.031 470 R CA -0.574 55.121 56.100 -0.676 0.000 0.904 470 R CB 2.613 32.493 30.300 -0.700 0.000 1.199 470 R HN 0.614 nan 8.270 nan 0.000 0.443 471 I N 2.971 122.916 120.570 -1.042 0.000 2.497 471 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 471 I C 0.113 175.795 176.117 -0.724 0.000 1.060 471 I CA -0.174 60.590 61.300 -0.894 0.000 1.071 471 I CB 1.478 38.997 38.000 -0.802 0.000 1.216 471 I HN 0.624 nan 8.210 nan 0.000 0.442 472 F N 2.778 122.524 119.950 -0.340 0.000 2.694 472 F HA 0.290 4.817 4.527 -0.001 0.000 0.292 472 F C 1.766 177.529 175.800 -0.062 0.000 1.121 472 F CA 0.083 57.834 58.000 -0.415 0.000 1.352 472 F CB 0.744 39.059 39.000 -1.141 0.000 1.107 472 F HN 0.646 nan 8.300 nan 0.000 0.597 473 G N 1.588 110.554 108.800 0.278 0.000 2.291 473 G HA2 0.014 3.973 3.960 -0.000 0.000 0.271 473 G HA3 0.014 3.973 3.960 -0.000 0.000 0.271 473 G C -0.224 174.881 174.900 0.341 0.000 1.099 473 G CA 0.056 45.354 45.100 0.329 0.000 0.919 473 G HN 0.804 nan 8.290 nan 0.000 0.496 474 A N -1.097 121.933 122.820 0.349 0.000 2.771 474 A HA 0.629 4.949 4.320 -0.000 0.000 0.301 474 A C 0.239 177.948 177.584 0.209 0.000 1.194 474 A CA 0.537 52.753 52.037 0.297 0.000 0.837 474 A CB -0.084 19.148 19.000 0.387 0.000 1.438 474 A HN 1.045 nan 8.150 nan 0.000 0.436 475 F N 2.010 121.973 119.950 0.022 0.000 2.102 475 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 475 F C 2.200 178.004 175.800 0.007 0.000 1.105 475 F CA 3.071 61.064 58.000 -0.011 0.000 1.239 475 F CB -0.060 38.862 39.000 -0.131 0.000 0.991 475 F HN 0.585 nan 8.300 nan 0.000 0.474 476 G N 0.326 109.243 108.800 0.194 0.000 2.513 476 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 476 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 476 G C 1.546 176.424 174.900 -0.036 0.000 1.160 476 G CA 1.368 46.521 45.100 0.087 0.000 0.767 476 G HN 0.451 nan 8.290 nan 0.000 0.571 477 L N -0.193 120.982 121.223 -0.081 0.000 2.209 477 L HA 0.321 4.661 4.340 -0.000 0.000 0.207 477 L C 2.456 179.157 176.870 -0.283 0.000 1.094 477 L CA 1.589 56.289 54.840 -0.233 0.000 0.790 477 L CB -0.306 41.531 42.059 -0.370 0.000 0.932 477 L HN 0.306 nan 8.230 nan 0.000 0.447 478 E N -0.336 119.758 120.200 -0.175 0.000 2.058 478 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 478 E C 2.155 178.655 176.600 -0.167 0.000 0.997 478 E CA 2.023 58.305 56.400 -0.197 0.000 0.801 478 E CB -0.247 29.364 29.700 -0.148 0.000 0.746 478 E HN 0.527 nan 8.360 nan 0.000 0.450 479 M N 0.035 119.477 119.600 -0.263 0.000 2.113 479 M HA -0.282 4.197 4.480 -0.000 0.000 0.255 479 M C 2.420 178.677 176.300 -0.073 0.000 1.073 479 M CA 1.327 56.535 55.300 -0.154 0.000 1.091 479 M CB -0.522 32.042 32.600 -0.060 0.000 1.309 479 M HN 0.288 nan 8.290 nan 0.000 0.407 480 C N -0.933 118.283 119.300 -0.140 0.000 2.466 480 C HA -0.120 4.339 4.460 -0.000 0.000 0.283 480 C C 2.334 177.287 174.990 -0.060 0.000 1.472 480 C CA 0.083 58.953 59.018 -0.248 0.000 1.765 480 C CB -1.640 25.614 27.740 -0.811 0.000 1.724 480 C HN 0.458 nan 8.230 nan 0.000 0.560 481 Y N 0.452 120.643 120.300 -0.181 0.000 2.314 481 Y HA -0.066 4.484 4.550 -0.001 0.000 0.293 481 Y C 2.433 178.328 175.900 -0.008 0.000 1.129 481 Y CA 0.937 59.009 58.100 -0.047 0.000 1.201 481 Y CB -0.667 37.827 38.460 0.056 0.000 0.999 481 Y HN 0.183 nan 8.280 nan 0.000 0.541 482 V N -0.678 119.310 119.914 0.123 0.000 2.323 482 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 482 V C 2.553 178.670 176.094 0.039 0.000 1.041 482 V CA 1.375 63.721 62.300 0.076 0.000 1.025 482 V CB -1.410 30.455 31.823 0.070 0.000 0.656 482 V HN 0.358 nan 8.190 nan 0.000 0.451 483 A N 1.377 124.207 122.820 0.015 0.000 1.903 483 A HA -0.297 4.022 4.320 -0.000 0.000 0.219 483 A C 2.255 179.850 177.584 0.018 0.000 1.191 483 A CA 2.538 54.578 52.037 0.004 0.000 0.638 483 A CB -0.506 18.482 19.000 -0.019 0.000 0.823 483 A HN 0.711 nan 8.150 nan 0.000 0.451 484 K N -1.709 118.702 120.400 0.017 0.000 2.426 484 K HA 0.298 4.618 4.320 -0.000 0.000 0.193 484 K C 0.891 177.488 176.600 -0.004 0.000 1.028 484 K CA 0.933 57.240 56.287 0.034 0.000 1.047 484 K CB -0.208 32.347 32.500 0.092 0.000 0.821 484 K HN 1.060 nan 8.250 nan 0.000 0.513 485 G N 0.688 109.488 108.800 -0.001 0.000 2.131 485 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.201 485 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.201 485 G C 0.452 175.351 174.900 -0.002 0.000 1.000 485 G CA 0.382 45.485 45.100 0.006 0.000 0.680 485 G HN 0.343 nan 8.290 nan 0.000 0.514 486 T N 0.001 114.546 114.554 -0.014 0.000 2.953 486 T HA 0.352 4.702 4.350 -0.000 0.000 0.247 486 T C 1.157 175.896 174.700 0.066 0.000 1.029 486 T CA 1.019 63.115 62.100 -0.005 0.000 1.144 486 T CB 0.126 68.938 68.868 -0.092 0.000 0.870 486 T HN 0.373 nan 8.240 nan 0.000 0.446 487 L N 1.363 122.654 121.223 0.113 0.000 2.334 487 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 487 L C 0.471 177.409 176.870 0.115 0.000 1.036 487 L CA -0.636 54.281 54.840 0.128 0.000 0.807 487 L CB 1.193 43.353 42.059 0.169 0.000 1.231 487 L HN -0.038 nan 8.230 nan 0.000 0.438 488 D N 1.088 121.560 120.400 0.120 0.000 2.219 488 D HA 0.191 4.831 4.640 -0.000 0.000 0.205 488 D C 0.348 176.748 176.300 0.165 0.000 0.970 488 D CA 1.244 55.335 54.000 0.152 0.000 0.851 488 D CB 0.281 41.185 40.800 0.174 0.000 0.943 488 D HN 0.651 nan 8.370 nan 0.000 0.488 489 A N -0.931 121.987 122.820 0.164 0.000 2.522 489 A HA 0.512 4.832 4.320 -0.000 0.000 0.294 489 A C -1.994 175.702 177.584 0.186 0.000 1.001 489 A CA -0.660 51.485 52.037 0.181 0.000 0.642 489 A CB 0.945 20.077 19.000 0.219 0.000 1.326 489 A HN -0.019 nan 8.150 nan 0.000 0.435 490 V N 1.388 121.410 119.914 0.181 0.000 2.841 490 V HA 0.947 5.067 4.120 -0.000 0.000 0.310 490 V C -1.479 174.842 176.094 0.379 0.000 1.090 490 V CA -0.461 61.918 62.300 0.132 0.000 0.930 490 V CB 1.791 33.523 31.823 -0.153 0.000 1.014 490 V HN 1.750 nan 8.190 nan 0.000 0.425 491 F N 2.619 122.796 119.950 0.378 0.000 2.645 491 F HA 0.856 5.382 4.527 -0.000 0.000 0.310 491 F C -1.365 174.786 175.800 0.585 0.000 1.102 491 F CA -1.005 57.277 58.000 0.471 0.000 0.952 491 F CB 1.968 41.129 39.000 0.268 0.000 1.326 491 F HN 0.447 nan 8.300 nan 0.000 0.456 492 D N 1.839 122.566 120.400 0.545 0.000 2.330 492 D HA 0.339 4.979 4.640 -0.000 0.000 0.249 492 D C -0.257 176.177 176.300 0.224 0.000 1.306 492 D CA -0.489 53.676 54.000 0.274 0.000 0.956 492 D CB 1.591 42.315 40.800 -0.126 0.000 1.261 492 D HN 0.713 nan 8.370 nan 0.000 0.544 493 V N 1.971 122.090 119.914 0.342 0.000 3.342 493 V HA 0.369 4.489 4.120 -0.000 0.000 0.322 493 V C 0.532 176.710 176.094 0.139 0.000 1.370 493 V CA -0.314 62.117 62.300 0.218 0.000 1.170 493 V CB -0.974 30.994 31.823 0.241 0.000 1.101 493 V HN 0.404 nan 8.190 nan 0.000 0.442 494 R N 0.809 121.379 120.500 0.117 0.000 3.559 494 R HA 0.522 4.861 4.340 -0.000 0.000 0.273 494 R C -2.602 173.704 176.300 0.010 0.000 1.423 494 R CA -1.815 54.327 56.100 0.070 0.000 1.581 494 R CB -0.584 29.770 30.300 0.089 0.000 1.338 494 R HN 0.188 nan 8.270 nan 0.000 0.667 495 P HA -0.162 nan 4.420 nan 0.000 0.220 495 P C -0.500 176.755 177.300 -0.073 0.000 1.000 495 P CA 0.609 63.684 63.100 -0.043 0.000 1.063 495 P CB 0.370 32.053 31.700 -0.028 0.000 1.023 496 K N 1.978 122.303 120.400 -0.124 0.000 2.556 496 K HA 0.060 4.380 4.320 -0.000 0.000 0.201 496 K C 0.458 176.942 176.600 -0.194 0.000 1.423 496 K CA 0.218 56.420 56.287 -0.141 0.000 1.010 496 K CB 0.358 32.772 32.500 -0.143 0.000 1.409 496 K HN 0.215 nan 8.250 nan 0.000 0.538 497 V N 1.122 120.858 119.914 -0.297 0.000 2.999 497 V HA 0.323 4.443 4.120 -0.000 0.000 0.307 497 V C 0.102 176.049 176.094 -0.246 0.000 1.084 497 V CA -0.444 61.654 62.300 -0.336 0.000 1.155 497 V CB 0.802 32.277 31.823 -0.581 0.000 0.975 497 V HN 0.142 nan 8.190 nan 0.000 0.490 498 R N 2.362 122.739 120.500 -0.205 0.000 3.006 498 R HA 0.762 5.102 4.340 -0.000 0.000 0.235 498 R C 1.478 177.649 176.300 -0.215 0.000 1.362 498 R CA -0.378 55.619 56.100 -0.172 0.000 1.067 498 R CB 1.302 31.534 30.300 -0.113 0.000 1.396 498 R HN 0.774 nan 8.270 nan 0.000 0.504 499 A N 0.494 123.198 122.820 -0.192 0.000 1.877 499 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 499 A C 2.004 179.480 177.584 -0.179 0.000 1.186 499 A CA 1.724 53.611 52.037 -0.250 0.000 0.620 499 A CB -0.768 18.178 19.000 -0.090 0.000 0.822 499 A HN 0.388 nan 8.150 nan 0.000 0.443 500 V N 0.958 120.812 119.914 -0.101 0.000 2.453 500 V HA -0.286 3.834 4.120 -0.000 0.000 0.252 500 V C 1.826 177.886 176.094 -0.057 0.000 1.068 500 V CA 2.245 64.510 62.300 -0.058 0.000 1.070 500 V CB -0.868 30.932 31.823 -0.038 0.000 0.664 500 V HN 0.532 nan 8.190 nan 0.000 0.461 501 D N 0.162 120.512 120.400 -0.083 0.000 2.277 501 D HA 0.020 4.659 4.640 -0.000 0.000 0.208 501 D C 1.761 178.052 176.300 -0.015 0.000 0.962 501 D CA 1.645 55.619 54.000 -0.043 0.000 0.865 501 D CB 0.317 41.073 40.800 -0.073 0.000 0.939 501 D HN 0.719 nan 8.370 nan 0.000 0.510 502 I N -3.982 116.533 120.570 -0.091 0.000 4.439 502 I HA 0.395 4.564 4.170 -0.000 0.000 0.331 502 I C 1.891 178.006 176.117 -0.004 0.000 1.345 502 I CA -0.300 60.979 61.300 -0.035 0.000 1.193 502 I CB 0.453 38.373 38.000 -0.134 0.000 1.221 502 I HN -0.248 nan 8.210 nan 0.000 0.429 503 A N 2.483 125.296 122.820 -0.011 0.000 1.859 503 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 503 A C 2.577 180.323 177.584 0.270 0.000 1.198 503 A CA 3.048 55.246 52.037 0.268 0.000 0.629 503 A CB -1.254 17.947 19.000 0.335 0.000 0.830 503 A HN 0.674 nan 8.150 nan 0.000 0.446 504 S N -0.868 114.894 115.700 0.104 0.000 2.368 504 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 504 S C 1.899 176.511 174.600 0.020 0.000 1.030 504 S CA 1.767 59.970 58.200 0.006 0.000 0.999 504 S CB -0.649 62.527 63.200 -0.041 0.000 0.844 504 S HN 0.405 nan 8.310 nan 0.000 0.459 505 S N 0.183 115.919 115.700 0.060 0.000 2.527 505 S HA 0.187 4.657 4.470 -0.000 0.000 0.222 505 S C 1.195 175.858 174.600 0.105 0.000 0.985 505 S CA 0.148 58.374 58.200 0.044 0.000 0.921 505 S CB -0.461 62.751 63.200 0.021 0.000 0.772 505 S HN 0.641 nan 8.310 nan 0.000 0.529 506 Y N 2.644 122.987 120.300 0.072 0.000 2.114 506 Y HA -0.156 4.393 4.550 -0.000 0.000 0.284 506 Y C 1.740 177.701 175.900 0.101 0.000 1.143 506 Y CA 1.412 59.593 58.100 0.134 0.000 1.135 506 Y CB -0.402 38.226 38.460 0.279 0.000 0.980 506 Y HN 0.179 nan 8.280 nan 0.000 0.499 507 I N -0.151 120.496 120.570 0.129 0.000 2.142 507 I HA -0.355 3.814 4.170 -0.000 0.000 0.240 507 I C 2.353 178.420 176.117 -0.082 0.000 1.078 507 I CA 1.846 63.130 61.300 -0.027 0.000 1.343 507 I CB -0.525 37.421 38.000 -0.089 0.000 1.046 507 I HN 0.233 nan 8.210 nan 0.000 0.405 508 I N 0.058 120.590 120.570 -0.064 0.000 2.151 508 I HA -0.382 3.787 4.170 -0.000 0.000 0.243 508 I C 2.730 178.823 176.117 -0.041 0.000 1.080 508 I CA 1.378 62.654 61.300 -0.040 0.000 1.339 508 I CB -0.528 37.462 38.000 -0.017 0.000 1.039 508 I HN 0.401 nan 8.210 nan 0.000 0.409 509 C N 0.551 119.814 119.300 -0.062 0.000 2.446 509 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 509 C C 2.862 177.789 174.990 -0.104 0.000 1.275 509 C CA 0.606 59.584 59.018 -0.067 0.000 1.727 509 C CB -0.796 26.913 27.740 -0.052 0.000 2.010 509 C HN 0.388 nan 8.230 nan 0.000 0.486 510 K N 0.661 120.943 120.400 -0.197 0.000 2.044 510 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 510 K C 1.759 178.306 176.600 -0.089 0.000 1.049 510 K CA 1.351 57.526 56.287 -0.188 0.000 0.927 510 K CB -0.429 31.904 32.500 -0.278 0.000 0.713 510 K HN 0.528 nan 8.250 nan 0.000 0.443 511 E N -0.159 120.003 120.200 -0.063 0.000 2.409 511 E HA -0.086 4.263 4.350 -0.000 0.000 0.198 511 E C 1.424 178.012 176.600 -0.019 0.000 1.024 511 E CA 0.427 56.815 56.400 -0.020 0.000 0.861 511 E CB 0.072 29.779 29.700 0.013 0.000 0.788 511 E HN 0.261 nan 8.360 nan 0.000 0.521 512 A N -0.115 122.689 122.820 -0.028 0.000 2.238 512 A HA 0.368 4.687 4.320 -0.000 0.000 0.210 512 A C 1.536 179.109 177.584 -0.018 0.000 1.179 512 A CA 0.763 52.787 52.037 -0.022 0.000 0.827 512 A CB 0.127 19.120 19.000 -0.012 0.000 0.856 512 A HN 0.214 nan 8.150 nan 0.000 0.488 513 G N -1.655 107.131 108.800 -0.023 0.000 2.140 513 G HA2 0.166 4.126 3.960 -0.000 0.000 0.211 513 G HA3 0.166 4.126 3.960 -0.000 0.000 0.211 513 G C 0.299 175.192 174.900 -0.012 0.000 1.013 513 G CA 0.237 45.327 45.100 -0.016 0.000 0.705 513 G HN 1.453 nan 8.290 nan 0.000 0.508 514 A N -0.341 122.466 122.820 -0.021 0.000 2.286 514 A HA 0.845 5.164 4.320 -0.000 0.000 0.286 514 A C 0.547 178.125 177.584 -0.010 0.000 1.097 514 A CA -0.443 51.590 52.037 -0.006 0.000 0.821 514 A CB 0.580 19.580 19.000 -0.000 0.000 1.076 514 A HN 0.949 nan 8.150 nan 0.000 0.490 515 L N 1.136 122.367 121.223 0.012 0.000 2.289 515 L HA 0.526 4.866 4.340 -0.000 0.000 0.285 515 L C -0.789 176.115 176.870 0.057 0.000 1.049 515 L CA -0.005 54.849 54.840 0.023 0.000 0.804 515 L CB 0.734 42.802 42.059 0.015 0.000 1.195 515 L HN 0.497 nan 8.230 nan 0.000 0.428 516 I N 2.859 123.479 120.570 0.084 0.000 2.439 516 I HA 0.384 4.554 4.170 -0.000 0.000 0.283 516 I C 0.132 176.364 176.117 0.190 0.000 1.023 516 I CA -0.078 61.322 61.300 0.168 0.000 1.100 516 I CB 2.009 40.154 38.000 0.242 0.000 1.238 516 I HN 0.742 nan 8.210 nan 0.000 0.445 517 T N 0.802 115.448 114.554 0.153 0.000 2.831 517 T HA 0.644 4.993 4.350 -0.000 0.000 0.287 517 T C -0.822 173.940 174.700 0.103 0.000 1.070 517 T CA -0.780 61.388 62.100 0.114 0.000 1.010 517 T CB 2.231 71.138 68.868 0.065 0.000 1.264 517 T HN 0.457 nan 8.240 nan 0.000 0.532 518 D N -0.452 119.990 120.400 0.069 0.000 2.569 518 D HA 0.330 4.970 4.640 -0.000 0.000 0.266 518 D C 1.002 177.318 176.300 0.025 0.000 1.164 518 D CA -0.658 53.371 54.000 0.048 0.000 1.071 518 D CB 0.272 41.094 40.800 0.038 0.000 1.183 518 D HN 0.591 nan 8.370 nan 0.000 0.613 519 E N -0.107 120.102 120.200 0.015 0.000 2.114 519 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 519 E C 1.241 177.831 176.600 -0.017 0.000 1.008 519 E CA 1.467 57.863 56.400 -0.006 0.000 0.810 519 E CB -0.537 29.162 29.700 -0.002 0.000 0.739 519 E HN 0.379 nan 8.360 nan 0.000 0.456 520 N N 0.036 118.732 118.700 -0.007 0.000 2.550 520 N HA -0.011 4.729 4.740 -0.000 0.000 0.186 520 N C 1.012 176.514 175.510 -0.012 0.000 1.110 520 N CA 1.108 54.152 53.050 -0.011 0.000 0.912 520 N CB 0.551 39.035 38.487 -0.005 0.000 0.968 520 N HN 0.415 nan 8.380 nan 0.000 0.448 521 G N 0.759 109.555 108.800 -0.008 0.000 2.159 521 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.256 521 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.256 521 G C -0.553 174.352 174.900 0.009 0.000 0.977 521 G CA -0.086 45.010 45.100 -0.006 0.000 0.652 521 G HN 0.273 nan 8.290 nan 0.000 0.531 522 D N 0.609 121.019 120.400 0.016 0.000 2.255 522 D HA 0.390 5.030 4.640 -0.000 0.000 0.249 522 D C 0.747 177.074 176.300 0.045 0.000 1.078 522 D CA -0.319 53.695 54.000 0.023 0.000 0.896 522 D CB 1.185 41.995 40.800 0.017 0.000 1.194 522 D HN 0.522 nan 8.370 nan 0.000 0.429 523 E N 1.526 121.757 120.200 0.052 0.000 2.820 523 E HA -0.098 4.252 4.350 -0.000 0.000 0.251 523 E C -0.522 176.141 176.600 0.105 0.000 0.944 523 E CA -0.307 56.143 56.400 0.083 0.000 0.955 523 E CB 0.251 29.995 29.700 0.073 0.000 0.904 523 E HN 0.243 nan 8.360 nan 0.000 0.513 524 L N 5.172 126.493 121.223 0.164 0.000 2.462 524 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 524 L C -0.582 176.380 176.870 0.153 0.000 1.166 524 L CA 0.848 55.794 54.840 0.176 0.000 0.880 524 L CB 0.326 42.533 42.059 0.247 0.000 1.142 524 L HN 0.506 nan 8.230 nan 0.000 0.473 525 K N 6.233 126.681 120.400 0.080 0.000 2.413 525 K HA 0.502 4.821 4.320 -0.000 0.000 0.257 525 K C -1.397 175.203 176.600 0.000 0.000 0.946 525 K CA -0.466 55.804 56.287 -0.027 0.000 0.823 525 K CB 1.431 33.906 32.500 -0.042 0.000 1.109 525 K HN 0.514 nan 8.250 nan 0.000 0.427 526 F N -0.736 119.101 119.950 -0.188 0.000 2.576 526 F HA 0.521 5.048 4.527 -0.000 0.000 0.313 526 F C -0.610 175.066 175.800 -0.207 0.000 1.078 526 F CA -1.330 56.556 58.000 -0.190 0.000 0.921 526 F CB 1.231 40.095 39.000 -0.226 0.000 1.232 526 F HN 0.262 nan 8.300 nan 0.000 0.459 527 D N 2.012 122.409 120.400 -0.004 0.000 2.210 527 D HA 0.327 4.967 4.640 -0.000 0.000 0.249 527 D C -0.461 175.824 176.300 -0.026 0.000 1.062 527 D CA -0.404 53.536 54.000 -0.100 0.000 0.891 527 D CB 1.403 42.157 40.800 -0.076 0.000 1.186 527 D HN 0.720 nan 8.370 nan 0.000 0.432 528 L N 4.924 126.061 121.223 -0.144 0.000 2.395 528 L HA 0.237 4.576 4.340 -0.000 0.000 0.268 528 L C 0.290 177.110 176.870 -0.084 0.000 1.223 528 L CA -0.340 54.420 54.840 -0.133 0.000 1.093 528 L CB -1.037 40.851 42.059 -0.285 0.000 1.349 528 L HN 0.356 nan 8.230 nan 0.000 0.427 529 N N 1.112 119.785 118.700 -0.046 0.000 2.380 529 N HA 0.552 5.292 4.740 -0.000 0.000 0.290 529 N C -0.228 175.259 175.510 -0.038 0.000 1.236 529 N CA -0.895 52.130 53.050 -0.041 0.000 0.780 529 N CB 2.417 40.882 38.487 -0.037 0.000 1.438 529 N HN 0.165 nan 8.380 nan 0.000 0.491 530 A N 0.288 123.089 122.820 -0.032 0.000 2.640 530 A HA 0.325 4.645 4.320 -0.000 0.000 0.282 530 A C -0.249 177.314 177.584 -0.034 0.000 1.357 530 A CA 0.014 52.032 52.037 -0.032 0.000 0.946 530 A CB -0.618 18.369 19.000 -0.021 0.000 1.065 530 A HN 0.669 nan 8.150 nan 0.000 0.541 531 T N 0.055 114.587 114.554 -0.037 0.000 2.865 531 T HA 0.526 4.876 4.350 -0.000 0.000 0.294 531 T C -1.360 173.314 174.700 -0.043 0.000 1.119 531 T CA 0.152 62.231 62.100 -0.036 0.000 1.007 531 T CB 1.442 70.293 68.868 -0.028 0.000 1.225 531 T HN 0.736 nan 8.240 nan 0.000 0.515 532 D N 0.729 121.104 120.400 -0.041 0.000 8.931 532 D HA -0.194 4.446 4.640 -0.000 0.000 0.291 532 D C -0.249 176.015 176.300 -0.061 0.000 2.461 532 D CA 0.096 54.070 54.000 -0.044 0.000 2.244 532 D CB 0.033 40.812 40.800 -0.035 0.000 0.968 532 D HN 0.565 nan 8.370 nan 0.000 0.690 533 R N 2.114 122.573 120.500 -0.068 0.000 2.607 533 R HA 0.869 5.209 4.340 -0.000 0.000 0.261 533 R C 0.034 176.278 176.300 -0.093 0.000 1.051 533 R CA -1.091 54.951 56.100 -0.097 0.000 1.110 533 R CB 0.408 30.648 30.300 -0.101 0.000 1.158 533 R HN 0.672 nan 8.270 nan 0.000 0.543 534 L N -1.785 119.362 121.223 -0.127 0.000 2.434 534 L HA 0.527 4.867 4.340 -0.000 0.000 0.260 534 L C -0.980 175.820 176.870 -0.118 0.000 0.983 534 L CA -1.218 53.558 54.840 -0.106 0.000 0.820 534 L CB 1.538 43.532 42.059 -0.108 0.000 1.361 534 L HN 0.317 nan 8.230 nan 0.000 0.410 535 N N 2.072 120.737 118.700 -0.057 0.000 2.452 535 N HA 0.575 5.314 4.740 -0.000 0.000 0.266 535 N C -0.917 174.590 175.510 -0.005 0.000 1.175 535 N CA 0.150 53.190 53.050 -0.017 0.000 0.945 535 N CB 0.736 39.231 38.487 0.015 0.000 1.063 535 N HN 0.756 nan 8.380 nan 0.000 0.472 536 I N 2.373 122.951 120.570 0.014 0.000 2.686 536 I HA 0.502 4.671 4.170 -0.000 0.000 0.295 536 I C -1.449 174.808 176.117 0.233 0.000 1.114 536 I CA -0.858 60.490 61.300 0.080 0.000 1.038 536 I CB 1.399 39.393 38.000 -0.010 0.000 1.238 536 I HN 0.383 nan 8.210 nan 0.000 0.420 537 I N 8.498 129.206 120.570 0.229 0.000 2.495 537 I HA 0.262 4.432 4.170 -0.000 0.000 0.277 537 I C -0.498 175.760 176.117 0.235 0.000 1.045 537 I CA -0.838 60.615 61.300 0.255 0.000 1.135 537 I CB 1.683 39.749 38.000 0.110 0.000 1.241 537 I HN 0.404 nan 8.210 nan 0.000 0.469 538 V N 4.049 124.139 119.914 0.293 0.000 2.407 538 V HA 0.954 5.073 4.120 -0.000 0.000 0.278 538 V C -0.027 176.166 176.094 0.166 0.000 1.037 538 V CA 0.097 62.519 62.300 0.204 0.000 0.900 538 V CB 1.174 33.114 31.823 0.194 0.000 0.983 538 V HN 0.715 nan 8.190 nan 0.000 0.459 539 A N 4.502 127.390 122.820 0.114 0.000 2.532 539 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 539 A C 0.554 178.180 177.584 0.071 0.000 1.143 539 A CA -0.310 51.787 52.037 0.099 0.000 0.728 539 A CB 1.632 20.674 19.000 0.069 0.000 1.317 539 A HN 1.030 nan 8.150 nan 0.000 0.414 540 N N -0.499 118.250 118.700 0.082 0.000 2.322 540 N HA 0.076 4.816 4.740 -0.000 0.000 0.181 540 N C 0.102 175.639 175.510 0.044 0.000 1.088 540 N CA 0.997 54.093 53.050 0.077 0.000 0.885 540 N CB 0.400 38.961 38.487 0.124 0.000 1.013 540 N HN 0.994 nan 8.380 nan 0.000 0.472 541 S N -1.704 113.989 115.700 -0.010 0.000 2.547 541 S HA 0.378 4.847 4.470 -0.000 0.000 0.270 541 S C 0.349 174.833 174.600 -0.194 0.000 1.150 541 S CA -0.789 57.344 58.200 -0.112 0.000 0.850 541 S CB 2.366 65.459 63.200 -0.178 0.000 1.118 541 S HN -0.179 nan 8.310 nan 0.000 0.461 542 K N 1.235 121.527 120.400 -0.179 0.000 2.044 542 K HA -0.158 4.161 4.320 -0.000 0.000 0.210 542 K C 1.583 178.028 176.600 -0.258 0.000 1.049 542 K CA 2.467 58.654 56.287 -0.167 0.000 0.927 542 K CB -0.864 31.561 32.500 -0.125 0.000 0.713 542 K HN 0.822 nan 8.250 nan 0.000 0.443 543 E N 0.169 120.104 120.200 -0.441 0.000 2.038 543 E HA -0.212 4.137 4.350 -0.000 0.000 0.195 543 E C 1.906 178.190 176.600 -0.526 0.000 1.000 543 E CA 1.610 57.670 56.400 -0.565 0.000 0.803 543 E CB -0.357 28.776 29.700 -0.945 0.000 0.750 543 E HN 0.137 nan 8.360 nan 0.000 0.448 544 M N 0.511 119.684 119.600 -0.713 0.000 2.106 544 M HA -0.132 4.348 4.480 -0.000 0.000 0.259 544 M C 1.970 178.218 176.300 -0.086 0.000 1.068 544 M CA 1.268 56.471 55.300 -0.163 0.000 1.100 544 M CB -0.486 32.138 32.600 0.039 0.000 1.351 544 M HN 0.254 nan 8.290 nan 0.000 0.404 545 L N 0.162 121.314 121.223 -0.119 0.000 2.017 545 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 545 L C 1.837 178.648 176.870 -0.099 0.000 1.073 545 L CA 2.080 56.870 54.840 -0.084 0.000 0.745 545 L CB -1.403 40.614 42.059 -0.071 0.000 0.894 545 L HN 0.314 nan 8.230 nan 0.000 0.432 546 D N -0.131 120.203 120.400 -0.109 0.000 2.087 546 D HA -0.230 4.410 4.640 -0.000 0.000 0.192 546 D C 2.354 178.606 176.300 -0.080 0.000 0.993 546 D CA 2.064 56.009 54.000 -0.091 0.000 0.828 546 D CB -0.251 40.494 40.800 -0.091 0.000 0.968 546 D HN 0.433 nan 8.370 nan 0.000 0.448 547 I N 0.939 121.471 120.570 -0.063 0.000 2.181 547 I HA -0.298 3.871 4.170 -0.000 0.000 0.247 547 I C 2.454 178.524 176.117 -0.077 0.000 1.081 547 I CA 1.049 62.328 61.300 -0.036 0.000 1.340 547 I CB -0.317 37.699 38.000 0.026 0.000 1.036 547 I HN 0.015 nan 8.210 nan 0.000 0.417 548 I N 0.158 120.658 120.570 -0.118 0.000 2.546 548 I HA -0.239 3.931 4.170 -0.000 0.000 0.255 548 I C 2.339 178.306 176.117 -0.250 0.000 1.163 548 I CA 1.031 62.183 61.300 -0.247 0.000 1.457 548 I CB -0.099 37.703 38.000 -0.330 0.000 1.092 548 I HN 0.224 nan 8.210 nan 0.000 0.434 549 L N -0.018 121.109 121.223 -0.160 0.000 2.131 549 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 549 L C 2.222 179.034 176.870 -0.098 0.000 1.087 549 L CA 1.008 55.772 54.840 -0.126 0.000 0.767 549 L CB -0.594 41.411 42.059 -0.090 0.000 0.917 549 L HN 0.220 nan 8.230 nan 0.000 0.441 550 D N 1.136 121.487 120.400 -0.082 0.000 2.133 550 D HA -0.197 4.442 4.640 -0.000 0.000 0.195 550 D C 1.651 177.913 176.300 -0.062 0.000 0.997 550 D CA 1.485 55.449 54.000 -0.060 0.000 0.840 550 D CB -0.017 40.755 40.800 -0.046 0.000 0.947 550 D HN 0.276 nan 8.370 nan 0.000 0.452 551 L N -0.302 120.872 121.223 -0.081 0.000 2.612 551 L HA 0.298 4.637 4.340 -0.000 0.000 0.230 551 L C 0.967 177.793 176.870 -0.073 0.000 1.140 551 L CA -0.048 54.750 54.840 -0.070 0.000 0.896 551 L CB -0.554 41.461 42.059 -0.073 0.000 1.065 551 L HN 0.033 nan 8.230 nan 0.000 0.447 552 L N 0.000 121.169 121.223 -0.090 0.000 2.949 552 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 552 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 552 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 552 L HN 0.000 nan 8.230 nan 0.000 0.502