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 1p4v_1_C DATA FIRST_RESID 301 DATA SEQUENCE TTNKPIVLST WNFGLHANVE AWKVLSKGGK ALDAVEKGVR LVEDDPTERS DATA SEQUENCE VGYGGRPDRD GRVTLDACIM DENYNIGSVA CMEHIKNPIS VARAVMEKTP DATA SEQUENCE HVMLVGDGAL EFALSQGFKK ENLLTAESEK EWKEWLKTSQ YKPIVNIENH DATA SEQUENCE NTIGMIALDA QGNLSGACTT SGMAYKMHGR VGDSPIIGAG LFVDNEIGAA DATA SEQUENCE TATGHGEEVI RTVGTHLVVE LMNQGRTPQQ ACKEAVERIV KIVNRRGKNL DATA SEQUENCE KDIQVGFIAL NKKGEYGAYC IQDGFNFAVH DQKGNRLETP GFALK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.723 174.700 0.038 0.000 1.109 301 T CA 0.000 62.119 62.100 0.031 0.000 1.349 301 T CB 0.000 68.886 68.868 0.029 0.000 0.612 302 T N 3.158 117.740 114.554 0.046 0.000 2.890 302 T HA 0.401 4.752 4.350 0.001 0.000 0.295 302 T C -0.232 174.512 174.700 0.074 0.000 0.993 302 T CA -0.697 61.436 62.100 0.055 0.000 0.979 302 T CB 1.090 69.986 68.868 0.047 0.000 0.967 302 T HN 0.443 nan 8.240 nan 0.000 0.441 303 N N 4.383 123.140 118.700 0.094 0.000 2.508 303 N HA 0.212 4.953 4.740 0.001 0.000 0.253 303 N C -0.532 175.059 175.510 0.136 0.000 1.145 303 N CA -0.325 52.800 53.050 0.125 0.000 0.973 303 N CB -0.101 38.480 38.487 0.156 0.000 1.305 303 N HN 0.689 nan 8.380 nan 0.000 0.506 304 K N 2.035 122.511 120.400 0.128 0.000 2.546 304 K HA 0.605 4.926 4.320 0.001 0.000 0.264 304 K C -3.164 173.510 176.600 0.123 0.000 0.937 304 K CA -1.539 54.822 56.287 0.124 0.000 0.833 304 K CB 2.079 34.624 32.500 0.075 0.000 1.378 304 K HN 0.064 nan 8.250 nan 0.000 0.432 305 P HA 0.350 nan 4.420 nan 0.000 0.276 305 P C -0.771 176.733 177.300 0.339 0.000 1.252 305 P CA -0.513 62.654 63.100 0.112 0.000 0.802 305 P CB 1.044 32.676 31.700 -0.112 0.000 1.035 306 I N -0.166 120.576 120.570 0.288 0.000 2.787 306 I HA 0.446 4.616 4.170 0.001 0.000 0.294 306 I C -1.858 174.383 176.117 0.206 0.000 1.365 306 I CA -1.042 60.431 61.300 0.288 0.000 1.029 306 I CB 2.308 40.417 38.000 0.181 0.000 1.313 306 I HN 0.169 nan 8.210 nan 0.000 0.431 307 V N 7.651 127.673 119.914 0.180 0.000 2.760 307 V HA 0.679 4.799 4.120 0.001 0.000 0.309 307 V C -1.749 174.389 176.094 0.073 0.000 1.077 307 V CA -0.321 62.057 62.300 0.129 0.000 0.910 307 V CB 2.120 34.044 31.823 0.168 0.000 1.008 307 V HN 0.648 nan 8.190 nan 0.000 0.424 308 L N 5.395 126.659 121.223 0.069 0.000 2.381 308 L HA 0.903 5.244 4.340 0.001 0.000 0.268 308 L C -0.174 176.770 176.870 0.123 0.000 0.997 308 L CA 0.126 55.020 54.840 0.089 0.000 0.818 308 L CB 2.454 44.551 42.059 0.064 0.000 1.310 308 L HN 0.914 nan 8.230 nan 0.000 0.416 309 S N -1.322 114.477 115.700 0.165 0.000 2.556 309 S HA 0.749 5.220 4.470 0.001 0.000 0.271 309 S C -0.538 174.197 174.600 0.225 0.000 1.135 309 S CA -0.749 57.560 58.200 0.183 0.000 0.858 309 S CB 1.532 64.831 63.200 0.166 0.000 1.114 309 S HN 0.633 nan 8.310 nan 0.000 0.468 310 T N -0.568 114.149 114.554 0.273 0.000 2.907 310 T HA 0.531 4.881 4.350 0.001 0.000 0.298 310 T C -0.264 174.574 174.700 0.229 0.000 1.017 310 T CA -0.271 61.969 62.100 0.233 0.000 1.118 310 T CB -0.720 68.329 68.868 0.302 0.000 0.948 310 T HN 1.004 nan 8.240 nan 0.000 0.531 311 W N 0.805 122.063 121.300 -0.070 0.000 3.078 311 W HA -0.258 4.402 4.660 -0.000 0.000 0.258 311 W C 1.366 177.660 176.519 -0.375 0.000 0.587 311 W CA 0.297 57.419 57.345 -0.371 0.000 0.459 311 W CB -1.032 28.005 29.460 -0.704 0.000 2.859 311 W HN 0.853 nan 8.180 nan 0.000 0.416 312 N N 0.083 118.733 118.700 -0.084 0.000 2.149 312 N HA -0.205 4.536 4.740 0.001 0.000 0.188 312 N C 1.350 176.905 175.510 0.076 0.000 1.019 312 N CA 1.824 54.843 53.050 -0.052 0.000 0.857 312 N CB -0.405 38.060 38.487 -0.037 0.000 0.997 312 N HN 0.390 nan 8.380 nan 0.000 0.426 313 F N 0.562 120.601 119.950 0.148 0.000 2.641 313 F HA 0.243 4.772 4.527 0.003 0.000 0.298 313 F C 2.017 177.677 175.800 -0.233 0.000 1.146 313 F CA -0.088 57.958 58.000 0.076 0.000 1.464 313 F CB -1.443 37.623 39.000 0.110 0.000 1.101 313 F HN -0.199 nan 8.300 nan 0.000 0.585 314 G N 0.800 109.868 108.800 0.447 0.000 2.509 314 G HA2 -0.146 3.815 3.960 0.001 0.000 0.218 314 G HA3 -0.146 3.815 3.960 0.001 0.000 0.218 314 G C 1.534 176.477 174.900 0.071 0.000 1.124 314 G CA 0.685 45.931 45.100 0.242 0.000 0.776 314 G HN 0.417 nan 8.290 nan 0.000 0.547 315 L N 1.225 122.492 121.223 0.072 0.000 2.005 315 L HA -0.051 4.290 4.340 0.001 0.000 0.207 315 L C 2.840 179.774 176.870 0.106 0.000 1.072 315 L CA 2.161 57.040 54.840 0.065 0.000 0.744 315 L CB -0.612 41.493 42.059 0.077 0.000 0.895 315 L HN 0.565 nan 8.230 nan 0.000 0.433 316 H N -1.763 117.367 119.070 0.099 0.000 2.502 316 H HA 0.171 4.727 4.556 0.001 0.000 0.283 316 H C 1.843 177.231 175.328 0.100 0.000 1.015 316 H CA 0.904 57.006 56.048 0.090 0.000 1.298 316 H CB -0.633 29.175 29.762 0.077 0.000 1.411 316 H HN 0.375 nan 8.280 nan 0.000 0.556 317 A N 1.981 124.649 122.820 -0.253 0.000 1.902 317 A HA -0.210 4.111 4.320 0.001 0.000 0.217 317 A C 2.169 179.768 177.584 0.026 0.000 1.181 317 A CA 1.445 53.408 52.037 -0.123 0.000 0.623 317 A CB -0.428 18.482 19.000 -0.151 0.000 0.818 317 A HN 0.351 nan 8.150 nan 0.000 0.443 318 N N 0.226 118.966 118.700 0.067 0.000 2.149 318 N HA -0.126 4.615 4.740 0.001 0.000 0.188 318 N C 1.615 177.249 175.510 0.205 0.000 1.019 318 N CA 1.489 54.624 53.050 0.142 0.000 0.857 318 N CB -0.621 37.964 38.487 0.164 0.000 0.997 318 N HN 0.245 nan 8.380 nan 0.000 0.426 319 V N 1.660 121.702 119.914 0.213 0.000 2.332 319 V HA -0.200 3.920 4.120 0.001 0.000 0.248 319 V C 2.162 178.373 176.094 0.195 0.000 1.055 319 V CA 1.562 64.004 62.300 0.238 0.000 1.038 319 V CB -0.368 31.573 31.823 0.196 0.000 0.651 319 V HN 0.277 nan 8.190 nan 0.000 0.450 320 E N 0.335 120.619 120.200 0.139 0.000 2.072 320 E HA -0.146 4.205 4.350 0.001 0.000 0.191 320 E C 2.376 179.027 176.600 0.085 0.000 0.985 320 E CA 1.518 57.977 56.400 0.099 0.000 0.801 320 E CB -0.637 29.106 29.700 0.072 0.000 0.750 320 E HN 0.577 nan 8.360 nan 0.000 0.452 321 A N 1.142 124.018 122.820 0.094 0.000 1.933 321 A HA -0.164 4.157 4.320 0.001 0.000 0.218 321 A C 2.022 179.650 177.584 0.074 0.000 1.175 321 A CA 1.003 53.086 52.037 0.075 0.000 0.628 321 A CB -1.053 18.002 19.000 0.092 0.000 0.814 321 A HN 0.463 nan 8.150 nan 0.000 0.444 322 W N 0.927 122.146 121.300 -0.134 0.000 2.425 322 W HA -0.114 4.548 4.660 0.003 0.000 0.277 322 W C 1.624 178.067 176.519 -0.126 0.000 1.231 322 W CA 1.526 58.730 57.345 -0.235 0.000 1.248 322 W CB -0.038 29.120 29.460 -0.503 0.000 1.117 322 W HN 0.356 nan 8.180 nan 0.000 0.568 323 K N -0.253 120.155 120.400 0.012 0.000 2.147 323 K HA -0.175 4.145 4.320 0.001 0.000 0.205 323 K C 1.719 178.241 176.600 -0.130 0.000 1.049 323 K CA 1.487 57.748 56.287 -0.044 0.000 0.936 323 K CB -0.295 32.215 32.500 0.017 0.000 0.722 323 K HN 0.045 nan 8.250 nan 0.000 0.446 324 V N 1.252 121.089 119.914 -0.129 0.000 2.331 324 V HA -0.144 3.977 4.120 0.001 0.000 0.242 324 V C 2.105 178.056 176.094 -0.238 0.000 1.034 324 V CA 1.178 63.395 62.300 -0.139 0.000 1.027 324 V CB -0.291 31.482 31.823 -0.083 0.000 0.667 324 V HN 0.220 nan 8.190 nan 0.000 0.457 325 L N 1.108 122.136 121.223 -0.325 0.000 2.042 325 L HA -0.168 4.173 4.340 0.001 0.000 0.210 325 L C 2.673 179.123 176.870 -0.701 0.000 1.076 325 L CA 1.958 56.517 54.840 -0.469 0.000 0.749 325 L CB -0.823 40.938 42.059 -0.498 0.000 0.893 325 L HN 0.552 nan 8.230 nan 0.000 0.432 326 S N -0.999 114.097 115.700 -1.007 0.000 2.474 326 S HA -0.086 4.385 4.470 0.001 0.000 0.235 326 S C 1.601 175.961 174.600 -0.401 0.000 0.997 326 S CA 0.613 58.286 58.200 -0.877 0.000 0.949 326 S CB -0.143 62.515 63.200 -0.904 0.000 0.766 326 S HN 0.279 nan 8.310 nan 0.000 0.517 327 K N 0.943 121.159 120.400 -0.308 0.000 2.410 327 K HA 0.314 4.634 4.320 0.001 0.000 0.200 327 K C 1.233 177.742 176.600 -0.151 0.000 1.023 327 K CA 0.456 56.636 56.287 -0.178 0.000 1.149 327 K CB -0.227 32.193 32.500 -0.132 0.000 0.859 327 K HN 0.553 nan 8.250 nan 0.000 0.514 328 G N 1.085 109.773 108.800 -0.187 0.000 2.148 328 G HA2 -0.259 3.702 3.960 0.001 0.000 0.254 328 G HA3 -0.259 3.702 3.960 0.001 0.000 0.254 328 G C 0.574 175.405 174.900 -0.114 0.000 0.981 328 G CA 0.143 45.161 45.100 -0.136 0.000 0.670 328 G HN 0.528 nan 8.290 nan 0.000 0.528 329 G N -0.486 108.236 108.800 -0.130 0.000 2.684 329 G HA2 0.464 4.425 3.960 0.001 0.000 0.255 329 G HA3 0.464 4.425 3.960 0.001 0.000 0.255 329 G C 0.322 175.173 174.900 -0.082 0.000 1.219 329 G CA -0.221 44.822 45.100 -0.095 0.000 0.901 329 G HN 0.490 nan 8.290 nan 0.000 0.548 330 K N 0.124 120.490 120.400 -0.057 0.000 2.326 330 K HA 0.304 4.625 4.320 0.001 0.000 0.275 330 K C 1.393 177.968 176.600 -0.041 0.000 1.018 330 K CA 0.141 56.402 56.287 -0.043 0.000 0.962 330 K CB 1.367 33.850 32.500 -0.029 0.000 0.953 330 K HN 0.420 nan 8.250 nan 0.000 0.475 331 A N 3.153 125.953 122.820 -0.033 0.000 1.940 331 A HA -0.182 4.139 4.320 0.001 0.000 0.219 331 A C 1.954 179.528 177.584 -0.016 0.000 1.176 331 A CA 1.364 53.388 52.037 -0.023 0.000 0.631 331 A CB -0.403 18.587 19.000 -0.017 0.000 0.814 331 A HN 0.719 nan 8.150 nan 0.000 0.446 332 L N 0.126 121.338 121.223 -0.017 0.000 2.042 332 L HA -0.185 4.155 4.340 0.001 0.000 0.210 332 L C 1.640 178.507 176.870 -0.004 0.000 1.076 332 L CA 2.530 57.364 54.840 -0.010 0.000 0.749 332 L CB -0.586 41.468 42.059 -0.009 0.000 0.893 332 L HN 0.361 nan 8.230 nan 0.000 0.432 333 D N -0.354 120.040 120.400 -0.009 0.000 2.144 333 D HA -0.107 4.533 4.640 0.001 0.000 0.200 333 D C 2.155 178.451 176.300 -0.007 0.000 0.978 333 D CA 1.336 55.331 54.000 -0.007 0.000 0.833 333 D CB -0.045 40.745 40.800 -0.017 0.000 0.961 333 D HN 0.512 nan 8.370 nan 0.000 0.470 334 A N 1.142 123.954 122.820 -0.014 0.000 1.858 334 A HA -0.151 4.169 4.320 0.001 0.000 0.216 334 A C 2.527 180.119 177.584 0.013 0.000 1.190 334 A CA 2.175 54.207 52.037 -0.008 0.000 0.617 334 A CB -0.929 18.060 19.000 -0.018 0.000 0.827 334 A HN 0.222 nan 8.150 nan 0.000 0.443 335 V N -1.544 118.379 119.914 0.014 0.000 2.427 335 V HA -0.222 3.899 4.120 0.001 0.000 0.248 335 V C 2.162 178.267 176.094 0.019 0.000 1.051 335 V CA 2.452 64.765 62.300 0.022 0.000 1.048 335 V CB -0.978 30.857 31.823 0.020 0.000 0.666 335 V HN 0.693 nan 8.190 nan 0.000 0.456 336 E N 1.178 121.388 120.200 0.017 0.000 2.031 336 E HA -0.302 4.048 4.350 0.001 0.000 0.193 336 E C 2.370 178.983 176.600 0.021 0.000 0.994 336 E CA 1.776 58.189 56.400 0.021 0.000 0.800 336 E CB -0.275 29.442 29.700 0.028 0.000 0.752 336 E HN 0.708 nan 8.360 nan 0.000 0.447 337 K N -0.162 120.249 120.400 0.018 0.000 2.063 337 K HA -0.136 4.185 4.320 0.001 0.000 0.208 337 K C 2.117 178.729 176.600 0.019 0.000 1.048 337 K CA 1.542 57.840 56.287 0.019 0.000 0.928 337 K CB -0.444 32.065 32.500 0.015 0.000 0.713 337 K HN 0.237 nan 8.250 nan 0.000 0.442 338 G N 0.789 109.600 108.800 0.019 0.000 2.446 338 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 338 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 338 G C 1.481 176.371 174.900 -0.016 0.000 1.168 338 G CA 1.298 46.407 45.100 0.015 0.000 0.771 338 G HN 0.337 nan 8.290 nan 0.000 0.551 339 V N -1.562 118.343 119.914 -0.015 0.000 2.871 339 V HA 0.142 4.263 4.120 0.001 0.000 0.256 339 V C 2.474 178.542 176.094 -0.044 0.000 1.082 339 V CA 1.483 63.756 62.300 -0.045 0.000 1.105 339 V CB -0.502 31.307 31.823 -0.022 0.000 0.713 339 V HN 0.274 nan 8.190 nan 0.000 0.473 340 R N -0.166 120.328 120.500 -0.010 0.000 2.120 340 R HA -0.039 4.301 4.340 0.001 0.000 0.234 340 R C 2.235 178.537 176.300 0.004 0.000 1.123 340 R CA 1.689 57.792 56.100 0.006 0.000 0.975 340 R CB -0.551 29.765 30.300 0.027 0.000 0.866 340 R HN 0.543 nan 8.270 nan 0.000 0.446 341 L N 0.567 121.788 121.223 -0.002 0.000 2.042 341 L HA -0.171 4.170 4.340 0.001 0.000 0.210 341 L C 1.940 178.808 176.870 -0.003 0.000 1.076 341 L CA 1.649 56.499 54.840 0.017 0.000 0.749 341 L CB -0.151 41.926 42.059 0.029 0.000 0.893 341 L HN -0.094 nan 8.230 nan 0.000 0.432 342 V N -0.628 119.233 119.914 -0.089 0.000 2.488 342 V HA -0.183 3.938 4.120 0.001 0.000 0.246 342 V C 2.405 178.448 176.094 -0.086 0.000 1.046 342 V CA 1.652 63.854 62.300 -0.164 0.000 1.053 342 V CB -0.691 30.873 31.823 -0.430 0.000 0.679 342 V HN 0.466 nan 8.190 nan 0.000 0.458 343 E N 0.346 120.515 120.200 -0.052 0.000 2.118 343 E HA -0.249 4.102 4.350 0.001 0.000 0.195 343 E C 1.814 178.456 176.600 0.070 0.000 0.992 343 E CA 1.537 57.939 56.400 0.002 0.000 0.804 343 E CB -0.196 29.508 29.700 0.007 0.000 0.741 343 E HN 0.587 nan 8.360 nan 0.000 0.458 344 D N 0.815 121.258 120.400 0.071 0.000 2.269 344 D HA -0.080 4.560 4.640 0.001 0.000 0.208 344 D C 0.376 176.783 176.300 0.179 0.000 0.963 344 D CA 0.671 54.744 54.000 0.123 0.000 0.864 344 D CB -0.183 40.666 40.800 0.082 0.000 0.936 344 D HN 0.012 nan 8.370 nan 0.000 0.505 345 D N 0.356 120.818 120.400 0.103 0.000 2.344 345 D HA 0.046 4.686 4.640 0.001 0.000 0.253 345 D C -1.700 174.601 176.300 0.002 0.000 1.255 345 D CA -1.971 52.070 54.000 0.069 0.000 0.894 345 D CB 1.705 42.538 40.800 0.056 0.000 1.067 345 D HN -0.066 nan 8.370 nan 0.000 0.492 346 P HA -0.109 nan 4.420 nan 0.000 0.221 346 P C 1.154 178.331 177.300 -0.204 0.000 1.145 346 P CA 1.184 64.068 63.100 -0.360 0.000 0.795 346 P CB 0.115 31.540 31.700 -0.458 0.000 0.775 347 T N -4.676 109.822 114.554 -0.094 0.000 3.113 347 T HA 0.035 4.385 4.350 0.001 0.000 0.256 347 T C 0.735 175.422 174.700 -0.022 0.000 1.131 347 T CA 0.370 62.437 62.100 -0.055 0.000 1.074 347 T CB -0.435 68.418 68.868 -0.026 0.000 0.944 347 T HN -0.080 nan 8.240 nan 0.000 0.516 348 E N 2.219 122.413 120.200 -0.011 0.000 1.986 348 E HA 0.249 4.600 4.350 0.001 0.000 0.264 348 E C 0.500 177.089 176.600 -0.018 0.000 1.023 348 E CA -0.339 56.077 56.400 0.027 0.000 0.834 348 E CB 0.683 30.390 29.700 0.011 0.000 1.111 348 E HN 0.307 nan 8.360 nan 0.000 0.417 349 R N 0.623 121.103 120.500 -0.033 0.000 2.346 349 R HA -0.002 4.339 4.340 0.001 0.000 0.199 349 R C 1.215 177.481 176.300 -0.057 0.000 1.015 349 R CA 0.137 56.198 56.100 -0.065 0.000 1.058 349 R CB -0.089 30.157 30.300 -0.090 0.000 0.921 349 R HN 0.129 nan 8.270 nan 0.000 0.475 350 S N -0.343 115.349 115.700 -0.014 0.000 2.701 350 S HA 0.236 4.707 4.470 0.001 0.000 0.242 350 S C -0.390 174.223 174.600 0.021 0.000 1.025 350 S CA -0.414 57.797 58.200 0.017 0.000 1.016 350 S CB 0.485 63.713 63.200 0.046 0.000 0.977 350 S HN -0.065 nan 8.310 nan 0.000 0.546 351 V N 1.000 120.908 119.914 -0.009 0.000 2.777 351 V HA 0.664 4.784 4.120 0.001 0.000 0.306 351 V C 0.977 177.062 176.094 -0.014 0.000 1.112 351 V CA -0.292 61.992 62.300 -0.028 0.000 0.917 351 V CB 0.931 32.697 31.823 -0.095 0.000 1.018 351 V HN 0.473 nan 8.190 nan 0.000 0.426 352 G N 3.469 112.270 108.800 0.001 0.000 2.627 352 G HA2 -0.339 3.622 3.960 0.001 0.000 0.312 352 G HA3 -0.339 3.622 3.960 0.001 0.000 0.312 352 G C -0.056 174.906 174.900 0.103 0.000 1.299 352 G CA 0.929 46.053 45.100 0.040 0.000 0.989 352 G HN 1.397 nan 8.290 nan 0.000 0.547 353 Y N 2.765 123.053 120.300 -0.020 0.000 2.805 353 Y HA 0.312 4.863 4.550 0.002 0.000 0.331 353 Y C 1.686 177.580 175.900 -0.011 0.000 1.241 353 Y CA 1.193 59.288 58.100 -0.009 0.000 1.546 353 Y CB 0.169 38.630 38.460 0.002 0.000 1.248 353 Y HN 2.185 nan 8.280 nan 0.000 0.559 354 G N 3.183 111.902 108.800 -0.134 0.000 2.199 354 G HA2 -0.228 3.733 3.960 0.001 0.000 0.254 354 G HA3 -0.228 3.733 3.960 0.001 0.000 0.254 354 G C 0.602 175.442 174.900 -0.100 0.000 0.982 354 G CA 0.037 44.995 45.100 -0.237 0.000 0.632 354 G HN 1.306 nan 8.290 nan 0.000 0.529 355 G N 0.246 109.019 108.800 -0.045 0.000 2.380 355 G HA2 0.443 4.404 3.960 0.001 0.000 0.242 355 G HA3 0.443 4.404 3.960 0.001 0.000 0.242 355 G C 0.434 175.287 174.900 -0.078 0.000 1.298 355 G CA -0.232 44.836 45.100 -0.053 0.000 0.878 355 G HN 0.578 nan 8.290 nan 0.000 0.542 356 R N 3.162 123.591 120.500 -0.117 0.000 2.570 356 R HA 0.107 4.447 4.340 0.001 0.000 0.277 356 R C -1.879 174.301 176.300 -0.201 0.000 1.039 356 R CA -0.848 55.144 56.100 -0.179 0.000 1.065 356 R CB 0.617 30.713 30.300 -0.340 0.000 0.964 356 R HN 0.458 nan 8.270 nan 0.000 0.428 357 P HA 0.004 nan 4.420 nan 0.000 0.277 357 P C -0.903 176.273 177.300 -0.207 0.000 1.271 357 P CA -0.460 62.508 63.100 -0.219 0.000 0.795 357 P CB 0.488 31.984 31.700 -0.340 0.000 1.101 358 D N -0.663 119.634 120.400 -0.171 0.000 2.393 358 D HA -0.007 4.633 4.640 0.001 0.000 0.246 358 D C 1.362 177.648 176.300 -0.023 0.000 1.275 358 D CA -0.461 53.487 54.000 -0.086 0.000 0.979 358 D CB 0.137 40.922 40.800 -0.024 0.000 1.101 358 D HN 0.407 nan 8.370 nan 0.000 0.505 359 R N -0.699 119.859 120.500 0.096 0.000 2.303 359 R HA -0.110 4.231 4.340 0.001 0.000 0.225 359 R C -0.217 176.412 176.300 0.548 0.000 1.114 359 R CA 1.017 57.324 56.100 0.345 0.000 1.007 359 R CB -0.405 30.131 30.300 0.394 0.000 0.861 359 R HN 0.301 nan 8.270 nan 0.000 0.471 360 D N -0.003 120.502 120.400 0.174 0.000 2.349 360 D HA 0.123 4.764 4.640 0.001 0.000 0.214 360 D C 0.933 177.018 176.300 -0.359 0.000 1.063 360 D CA 0.820 54.898 54.000 0.129 0.000 0.847 360 D CB 0.971 41.751 40.800 -0.033 0.000 0.933 360 D HN 0.507 nan 8.370 nan 0.000 0.513 361 G N 1.521 109.659 108.800 -1.103 0.000 2.157 361 G HA2 -0.292 3.669 3.960 0.001 0.000 0.248 361 G HA3 -0.292 3.669 3.960 0.001 0.000 0.248 361 G C 0.294 174.753 174.900 -0.736 0.000 0.979 361 G CA -0.430 43.604 45.100 -1.776 0.000 0.650 361 G HN 0.271 nan 8.290 nan 0.000 0.529 362 R N -0.040 120.194 120.500 -0.443 0.000 2.265 362 R HA 0.509 4.850 4.340 0.001 0.000 0.319 362 R C -0.168 176.012 176.300 -0.200 0.000 1.006 362 R CA -0.642 55.305 56.100 -0.255 0.000 0.880 362 R CB 2.087 32.281 30.300 -0.176 0.000 1.077 362 R HN 0.061 nan 8.270 nan 0.000 0.454 363 V N 3.590 123.407 119.914 -0.161 0.000 2.353 363 V HA 0.133 4.254 4.120 0.001 0.000 0.264 363 V C 0.405 176.429 176.094 -0.116 0.000 1.049 363 V CA -0.264 61.964 62.300 -0.120 0.000 0.896 363 V CB 0.885 32.668 31.823 -0.068 0.000 1.025 363 V HN 0.864 nan 8.190 nan 0.000 0.475 364 T N 4.518 119.014 114.554 -0.096 0.000 2.792 364 T HA 0.768 5.119 4.350 0.001 0.000 0.280 364 T C -0.717 173.941 174.700 -0.071 0.000 0.990 364 T CA -0.672 61.376 62.100 -0.087 0.000 0.960 364 T CB 1.142 69.971 68.868 -0.065 0.000 0.939 364 T HN 0.283 nan 8.240 nan 0.000 0.439 365 L N 2.617 123.800 121.223 -0.067 0.000 2.331 365 L HA 0.686 5.027 4.340 0.001 0.000 0.275 365 L C -0.521 176.321 176.870 -0.048 0.000 1.022 365 L CA -1.136 53.673 54.840 -0.051 0.000 0.812 365 L CB 1.375 43.407 42.059 -0.045 0.000 1.257 365 L HN 0.644 nan 8.230 nan 0.000 0.435 366 D N 1.548 121.926 120.400 -0.036 0.000 2.619 366 D HA 0.784 5.425 4.640 0.001 0.000 0.241 366 D C -0.834 175.456 176.300 -0.017 0.000 1.087 366 D CA -0.237 53.746 54.000 -0.028 0.000 0.851 366 D CB 2.499 43.285 40.800 -0.023 0.000 1.474 366 D HN 0.672 nan 8.370 nan 0.000 0.478 367 A N 0.381 123.193 122.820 -0.014 0.000 2.605 367 A HA 0.717 5.038 4.320 0.001 0.000 0.294 367 A C -0.946 176.639 177.584 0.002 0.000 1.062 367 A CA -0.777 51.258 52.037 -0.004 0.000 0.682 367 A CB 1.034 20.025 19.000 -0.014 0.000 1.278 367 A HN 0.905 nan 8.150 nan 0.000 0.410 368 C N 0.467 119.775 119.300 0.013 0.000 3.173 368 C HA 0.929 5.390 4.460 0.001 0.000 0.310 368 C C -0.927 174.072 174.990 0.016 0.000 1.306 368 C CA -0.713 58.314 59.018 0.016 0.000 1.426 368 C CB 0.554 28.309 27.740 0.025 0.000 1.800 368 C HN 1.340 nan 8.230 nan 0.000 0.470 369 I N 1.993 122.569 120.570 0.011 0.000 2.769 369 I HA 0.765 4.936 4.170 0.001 0.000 0.298 369 I C -1.225 174.882 176.117 -0.016 0.000 1.128 369 I CA -1.048 60.254 61.300 0.003 0.000 1.031 369 I CB 2.063 40.069 38.000 0.011 0.000 1.235 369 I HN 1.032 nan 8.210 nan 0.000 0.423 370 M N 6.156 125.730 119.600 -0.044 0.000 2.322 370 M HA 0.328 4.809 4.480 0.001 0.000 0.286 370 M C -1.766 174.473 176.300 -0.101 0.000 1.111 370 M CA -0.506 54.738 55.300 -0.093 0.000 0.941 370 M CB 1.642 34.141 32.600 -0.168 0.000 1.671 370 M HN 0.685 nan 8.290 nan 0.000 0.470 371 D N 2.869 123.212 120.400 -0.094 0.000 2.560 371 D HA 0.155 4.796 4.640 0.001 0.000 0.277 371 D C 0.439 176.674 176.300 -0.109 0.000 1.194 371 D CA -0.089 53.865 54.000 -0.076 0.000 1.092 371 D CB 0.197 40.976 40.800 -0.035 0.000 1.169 371 D HN 0.649 nan 8.370 nan 0.000 0.607 372 E N -0.805 119.355 120.200 -0.067 0.000 2.502 372 E HA -0.093 4.257 4.350 0.001 0.000 0.194 372 E C -0.192 176.395 176.600 -0.022 0.000 1.062 372 E CA 0.205 56.569 56.400 -0.060 0.000 0.867 372 E CB -0.565 29.116 29.700 -0.030 0.000 0.888 372 E HN 0.350 nan 8.360 nan 0.000 0.510 373 N N -0.303 118.397 118.700 0.000 0.000 2.622 373 N HA 0.080 4.821 4.740 0.001 0.000 0.304 373 N C -1.263 174.357 175.510 0.183 0.000 1.844 373 N CA -0.530 52.577 53.050 0.095 0.000 0.886 373 N CB -0.458 38.067 38.487 0.064 0.000 1.366 373 N HN 0.030 nan 8.380 nan 0.000 0.491 374 Y N -1.618 118.647 120.300 -0.059 0.000 4.324 374 Y HA -0.357 4.194 4.550 0.001 0.000 0.224 374 Y C -0.331 175.552 175.900 -0.028 0.000 1.113 374 Y CA 0.582 58.651 58.100 -0.052 0.000 1.887 374 Y CB -2.305 36.145 38.460 -0.015 0.000 1.602 374 Y HN 0.356 nan 8.280 nan 0.000 0.654 375 N N 0.909 119.638 118.700 0.048 0.000 2.499 375 N HA 0.666 5.407 4.740 0.001 0.000 0.281 375 N C -0.243 175.269 175.510 0.003 0.000 1.098 375 N CA -0.068 53.004 53.050 0.038 0.000 0.979 375 N CB 1.006 39.508 38.487 0.025 0.000 1.121 375 N HN 0.355 nan 8.380 nan 0.000 0.466 376 I N -2.366 118.216 120.570 0.020 0.000 2.894 376 I HA 0.853 5.024 4.170 0.001 0.000 0.302 376 I C -0.394 175.735 176.117 0.020 0.000 1.188 376 I CA -1.138 60.169 61.300 0.011 0.000 1.014 376 I CB 2.426 40.441 38.000 0.024 0.000 1.242 376 I HN 0.456 nan 8.210 nan 0.000 0.430 377 G N 1.503 110.313 108.800 0.017 0.000 2.682 377 G HA2 0.633 4.594 3.960 0.001 0.000 0.300 377 G HA3 0.633 4.594 3.960 0.001 0.000 0.300 377 G C -1.746 173.163 174.900 0.016 0.000 1.391 377 G CA -0.607 44.505 45.100 0.020 0.000 0.990 377 G HN 0.820 nan 8.290 nan 0.000 0.501 378 S N -0.205 115.500 115.700 0.008 0.000 2.533 378 S HA 0.749 5.220 4.470 0.001 0.000 0.271 378 S C -0.834 173.762 174.600 -0.008 0.000 1.143 378 S CA -0.236 57.965 58.200 0.003 0.000 0.891 378 S CB 1.635 64.838 63.200 0.006 0.000 1.105 378 S HN 1.866 nan 8.310 nan 0.000 0.468 379 V N 1.036 120.943 119.914 -0.013 0.000 2.789 379 V HA 1.061 5.182 4.120 0.001 0.000 0.311 379 V C -0.289 175.788 176.094 -0.028 0.000 1.073 379 V CA -0.516 61.771 62.300 -0.021 0.000 0.921 379 V CB 0.965 32.772 31.823 -0.027 0.000 1.009 379 V HN 1.425 nan 8.190 nan 0.000 0.426 380 A N 2.289 125.089 122.820 -0.034 0.000 2.449 380 A HA 0.724 5.045 4.320 0.001 0.000 0.302 380 A C 0.205 177.758 177.584 -0.051 0.000 1.048 380 A CA -0.013 52.000 52.037 -0.040 0.000 0.708 380 A CB 1.357 20.334 19.000 -0.038 0.000 1.274 380 A HN 2.523 nan 8.150 nan 0.000 0.410 381 C N 1.415 120.680 119.300 -0.058 0.000 4.056 381 C HA -0.125 4.335 4.460 0.001 0.000 0.302 381 C C 0.344 175.293 174.990 -0.067 0.000 1.356 381 C CA 1.252 60.228 59.018 -0.069 0.000 2.074 381 C CB -2.616 25.071 27.740 -0.088 0.000 1.328 381 C HN 0.961 nan 8.230 nan 0.000 0.684 382 M N 1.615 121.173 119.600 -0.069 0.000 2.336 382 M HA 0.582 5.063 4.480 0.001 0.000 0.342 382 M C 0.057 176.287 176.300 -0.117 0.000 1.128 382 M CA -0.042 55.212 55.300 -0.077 0.000 1.016 382 M CB 0.977 33.539 32.600 -0.064 0.000 1.665 382 M HN 0.522 nan 8.290 nan 0.000 0.445 383 E N 1.587 121.678 120.200 -0.181 0.000 2.249 383 E HA 0.369 4.719 4.350 0.001 0.000 0.263 383 E C -0.697 175.727 176.600 -0.292 0.000 0.950 383 E CA -0.700 55.486 56.400 -0.358 0.000 0.827 383 E CB 1.057 30.336 29.700 -0.701 0.000 1.220 383 E HN 1.001 nan 8.360 nan 0.000 0.411 384 H N -0.832 118.228 119.070 -0.016 0.000 3.395 384 H HA -0.161 4.395 4.556 0.001 0.000 0.222 384 H C -0.410 174.903 175.328 -0.024 0.000 1.099 384 H CA 0.380 56.418 56.048 -0.018 0.000 1.182 384 H CB -0.876 28.879 29.762 -0.011 0.000 1.188 384 H HN 0.212 nan 8.280 nan 0.000 0.317 385 I N 1.187 121.783 120.570 0.043 0.000 2.382 385 I HA 0.095 4.266 4.170 0.001 0.000 0.286 385 I C 1.351 177.460 176.117 -0.012 0.000 1.002 385 I CA -0.329 60.975 61.300 0.007 0.000 1.135 385 I CB 1.607 39.562 38.000 -0.076 0.000 1.288 385 I HN 0.100 nan 8.210 nan 0.000 0.448 386 K N 4.680 125.079 120.400 -0.002 0.000 2.211 386 K HA 0.037 4.358 4.320 0.001 0.000 0.203 386 K C 0.273 176.880 176.600 0.012 0.000 1.050 386 K CA 1.169 57.453 56.287 -0.006 0.000 0.945 386 K CB 0.333 32.798 32.500 -0.057 0.000 0.732 386 K HN 0.502 nan 8.250 nan 0.000 0.451 387 N N 1.298 120.006 118.700 0.013 0.000 2.976 387 N HA 0.111 4.852 4.740 0.001 0.000 0.255 387 N C -2.365 173.096 175.510 -0.082 0.000 1.312 387 N CA -1.201 51.855 53.050 0.010 0.000 0.897 387 N CB 1.617 40.164 38.487 0.100 0.000 1.184 387 N HN 0.128 nan 8.380 nan 0.000 0.497 388 P HA -0.122 nan 4.420 nan 0.000 0.218 388 P C 1.625 178.871 177.300 -0.091 0.000 1.149 388 P CA 0.437 63.465 63.100 -0.120 0.000 0.817 388 P CB 0.715 32.370 31.700 -0.075 0.000 0.785 389 I N 0.372 120.918 120.570 -0.041 0.000 2.286 389 I HA -0.186 3.985 4.170 0.001 0.000 0.248 389 I C 2.066 178.186 176.117 0.004 0.000 1.115 389 I CA 1.622 62.916 61.300 -0.011 0.000 1.392 389 I CB -0.825 37.179 38.000 0.007 0.000 1.065 389 I HN -0.169 nan 8.210 nan 0.000 0.418 390 S N -0.714 114.994 115.700 0.014 0.000 2.414 390 S HA -0.050 4.420 4.470 0.001 0.000 0.227 390 S C 2.020 176.638 174.600 0.029 0.000 1.022 390 S CA 1.173 59.440 58.200 0.112 0.000 0.958 390 S CB -0.191 63.199 63.200 0.316 0.000 0.797 390 S HN 0.351 nan 8.310 nan 0.000 0.493 391 V N 2.034 121.751 119.914 -0.329 0.000 2.453 391 V HA -0.111 4.010 4.120 0.001 0.000 0.247 391 V C 2.633 178.723 176.094 -0.005 0.000 1.048 391 V CA 1.475 63.529 62.300 -0.409 0.000 1.049 391 V CB -1.191 30.307 31.823 -0.542 0.000 0.672 391 V HN 0.508 nan 8.190 nan 0.000 0.457 392 A N 0.507 123.317 122.820 -0.017 0.000 1.883 392 A HA -0.290 4.031 4.320 0.001 0.000 0.217 392 A C 2.409 180.035 177.584 0.071 0.000 1.186 392 A CA 2.256 54.312 52.037 0.031 0.000 0.624 392 A CB -0.605 18.400 19.000 0.008 0.000 0.822 392 A HN 0.497 nan 8.150 nan 0.000 0.444 393 R N -0.423 120.123 120.500 0.077 0.000 2.120 393 R HA -0.090 4.251 4.340 0.001 0.000 0.234 393 R C 2.181 178.567 176.300 0.144 0.000 1.123 393 R CA 1.436 57.592 56.100 0.093 0.000 0.975 393 R CB -0.377 29.977 30.300 0.091 0.000 0.866 393 R HN 0.447 nan 8.270 nan 0.000 0.446 394 A N 0.102 123.054 122.820 0.220 0.000 1.930 394 A HA -0.053 4.268 4.320 0.001 0.000 0.217 394 A C 2.211 180.045 177.584 0.416 0.000 1.175 394 A CA 1.253 53.492 52.037 0.336 0.000 0.627 394 A CB -0.367 18.859 19.000 0.376 0.000 0.815 394 A HN 0.214 nan 8.150 nan 0.000 0.443 395 V N -0.049 120.058 119.914 0.322 0.000 2.295 395 V HA -0.336 3.785 4.120 0.001 0.000 0.246 395 V C 2.595 178.692 176.094 0.005 0.000 1.049 395 V CA 2.391 64.695 62.300 0.008 0.000 1.024 395 V CB -0.658 31.140 31.823 -0.041 0.000 0.648 395 V HN 0.749 nan 8.190 nan 0.000 0.447 396 M N -0.052 119.579 119.600 0.052 0.000 2.086 396 M HA -0.220 4.261 4.480 0.001 0.000 0.261 396 M C 2.097 178.422 176.300 0.042 0.000 1.067 396 M CA 2.120 57.442 55.300 0.036 0.000 1.116 396 M CB -0.156 32.468 32.600 0.039 0.000 1.348 396 M HN 0.386 nan 8.290 nan 0.000 0.407 397 E N -0.538 119.707 120.200 0.074 0.000 2.318 397 E HA -0.060 4.291 4.350 0.001 0.000 0.193 397 E C 1.165 177.811 176.600 0.077 0.000 0.998 397 E CA 0.488 56.929 56.400 0.069 0.000 0.859 397 E CB 0.276 30.021 29.700 0.075 0.000 0.812 397 E HN 0.425 nan 8.360 nan 0.000 0.492 398 K N 0.630 121.105 120.400 0.125 0.000 2.374 398 K HA 0.111 4.431 4.320 0.001 0.000 0.202 398 K C 0.675 177.315 176.600 0.067 0.000 1.040 398 K CA 0.338 56.711 56.287 0.144 0.000 1.085 398 K CB 1.291 33.966 32.500 0.291 0.000 0.873 398 K HN 0.129 nan 8.250 nan 0.000 0.539 399 T N -2.146 112.380 114.554 -0.046 0.000 2.887 399 T HA 0.469 4.819 4.350 0.001 0.000 0.292 399 T C -2.499 172.072 174.700 -0.216 0.000 1.087 399 T CA -1.561 60.428 62.100 -0.186 0.000 1.009 399 T CB 2.376 71.028 68.868 -0.359 0.000 1.203 399 T HN -0.311 nan 8.240 nan 0.000 0.518 400 P HA 0.244 nan 4.420 nan 0.000 0.249 400 P C -0.277 176.834 177.300 -0.315 0.000 1.229 400 P CA 0.316 63.207 63.100 -0.348 0.000 0.788 400 P CB -0.117 31.328 31.700 -0.424 0.000 1.072 401 H N -1.902 117.115 119.070 -0.088 0.000 2.630 401 H HA 0.383 4.940 4.556 0.001 0.000 0.343 401 H C 0.922 176.201 175.328 -0.081 0.000 1.232 401 H CA -1.131 54.865 56.048 -0.087 0.000 1.294 401 H CB 1.708 31.398 29.762 -0.119 0.000 1.746 401 H HN -0.320 nan 8.280 nan 0.000 0.593 402 V N -1.998 117.967 119.914 0.085 0.000 3.502 402 V HA 0.351 4.471 4.120 0.001 0.000 0.288 402 V C 0.177 176.276 176.094 0.008 0.000 1.461 402 V CA -0.005 62.314 62.300 0.031 0.000 1.029 402 V CB 0.181 32.027 31.823 0.038 0.000 0.843 402 V HN 0.577 nan 8.190 nan 0.000 0.438 403 M N 1.516 121.112 119.600 -0.006 0.000 2.277 403 M HA 0.632 5.113 4.480 0.001 0.000 0.282 403 M C -2.505 173.756 176.300 -0.065 0.000 1.074 403 M CA -0.416 54.864 55.300 -0.032 0.000 0.954 403 M CB 2.320 34.904 32.600 -0.027 0.000 1.672 403 M HN 0.169 nan 8.290 nan 0.000 0.471 404 L N 5.585 126.771 121.223 -0.062 0.000 2.381 404 L HA 0.905 5.246 4.340 0.001 0.000 0.268 404 L C -0.709 176.135 176.870 -0.043 0.000 0.997 404 L CA -1.092 53.708 54.840 -0.067 0.000 0.818 404 L CB 2.156 44.172 42.059 -0.072 0.000 1.310 404 L HN 0.618 nan 8.230 nan 0.000 0.416 405 V N -0.771 119.116 119.914 -0.045 0.000 3.040 405 V HA 1.006 5.127 4.120 0.001 0.000 0.312 405 V C 0.451 176.525 176.094 -0.033 0.000 1.115 405 V CA 0.255 62.530 62.300 -0.041 0.000 0.998 405 V CB 1.224 33.015 31.823 -0.053 0.000 1.042 405 V HN 0.984 nan 8.190 nan 0.000 0.433 406 G N 2.271 111.049 108.800 -0.037 0.000 2.594 406 G HA2 -0.313 3.647 3.960 0.001 0.000 0.297 406 G HA3 -0.313 3.647 3.960 0.001 0.000 0.297 406 G C 0.344 175.242 174.900 -0.004 0.000 1.273 406 G CA 0.986 46.069 45.100 -0.028 0.000 0.974 406 G HN 1.050 nan 8.290 nan 0.000 0.552 407 D N 0.669 121.075 120.400 0.011 0.000 2.133 407 D HA -0.085 4.555 4.640 0.001 0.000 0.195 407 D C 2.532 178.858 176.300 0.043 0.000 0.997 407 D CA 2.368 56.387 54.000 0.032 0.000 0.840 407 D CB -1.073 39.748 40.800 0.036 0.000 0.947 407 D HN 0.760 nan 8.370 nan 0.000 0.452 408 G N 0.599 109.419 108.800 0.033 0.000 2.422 408 G HA2 -0.170 3.791 3.960 0.001 0.000 0.218 408 G HA3 -0.170 3.791 3.960 0.001 0.000 0.218 408 G C 1.717 176.669 174.900 0.086 0.000 1.146 408 G CA 1.258 46.387 45.100 0.049 0.000 0.769 408 G HN 0.425 nan 8.290 nan 0.000 0.547 409 A N 0.414 123.270 122.820 0.061 0.000 1.898 409 A HA 0.097 4.418 4.320 0.001 0.000 0.216 409 A C 2.341 179.994 177.584 0.114 0.000 1.181 409 A CA 1.655 53.748 52.037 0.093 0.000 0.620 409 A CB -0.445 18.572 19.000 0.029 0.000 0.819 409 A HN 0.454 nan 8.150 nan 0.000 0.442 410 L N 0.306 121.568 121.223 0.065 0.000 2.017 410 L HA -0.160 4.181 4.340 0.001 0.000 0.208 410 L C 2.303 179.223 176.870 0.083 0.000 1.073 410 L CA 2.812 57.687 54.840 0.058 0.000 0.745 410 L CB -0.769 41.329 42.059 0.065 0.000 0.894 410 L HN 0.620 nan 8.230 nan 0.000 0.432 411 E N -1.301 118.960 120.200 0.101 0.000 2.085 411 E HA -0.317 4.034 4.350 0.001 0.000 0.194 411 E C 2.168 178.854 176.600 0.142 0.000 0.994 411 E CA 1.637 58.101 56.400 0.106 0.000 0.801 411 E CB -0.428 29.334 29.700 0.103 0.000 0.743 411 E HN 0.529 nan 8.360 nan 0.000 0.453 412 F N 1.182 121.153 119.950 0.036 0.000 2.113 412 F HA -0.054 4.474 4.527 0.001 0.000 0.297 412 F C 2.073 177.917 175.800 0.074 0.000 1.103 412 F CA 1.524 59.553 58.000 0.047 0.000 1.248 412 F CB -0.779 38.242 39.000 0.035 0.000 0.999 412 F HN 0.098 nan 8.300 nan 0.000 0.475 413 A N 1.054 123.811 122.820 -0.106 0.000 1.883 413 A HA -0.186 4.135 4.320 0.001 0.000 0.217 413 A C 2.344 179.950 177.584 0.036 0.000 1.186 413 A CA 2.102 54.041 52.037 -0.163 0.000 0.624 413 A CB -1.347 17.552 19.000 -0.168 0.000 0.822 413 A HN 0.509 nan 8.150 nan 0.000 0.444 414 L N 0.441 121.681 121.223 0.029 0.000 2.083 414 L HA -0.179 4.162 4.340 0.001 0.000 0.209 414 L C 2.928 179.793 176.870 -0.008 0.000 1.083 414 L CA 1.566 56.430 54.840 0.039 0.000 0.752 414 L CB -0.563 41.519 42.059 0.038 0.000 0.899 414 L HN 0.630 nan 8.230 nan 0.000 0.433 415 S N -1.207 114.466 115.700 -0.044 0.000 2.447 415 S HA -0.140 4.331 4.470 0.001 0.000 0.233 415 S C 1.718 176.251 174.600 -0.113 0.000 1.006 415 S CA 0.577 58.745 58.200 -0.054 0.000 0.957 415 S CB -0.119 63.078 63.200 -0.006 0.000 0.773 415 S HN 0.408 nan 8.310 nan 0.000 0.507 416 Q N 0.457 120.148 119.800 -0.183 0.000 2.246 416 Q HA 0.298 4.639 4.340 0.001 0.000 0.202 416 Q C 1.323 177.210 176.000 -0.188 0.000 0.883 416 Q CA 0.588 56.283 55.803 -0.180 0.000 0.952 416 Q CB 0.344 28.940 28.738 -0.236 0.000 1.078 416 Q HN 0.798 nan 8.270 nan 0.000 0.493 417 G N 0.569 109.286 108.800 -0.139 0.000 2.175 417 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 417 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 417 G C -0.044 174.711 174.900 -0.242 0.000 0.982 417 G CA -0.357 44.623 45.100 -0.199 0.000 0.641 417 G HN 0.290 nan 8.290 nan 0.000 0.527 418 F N 1.514 121.402 119.950 -0.105 0.000 2.506 418 F HA 0.469 4.997 4.527 0.001 0.000 0.351 418 F C 1.259 177.021 175.800 -0.062 0.000 1.136 418 F CA 0.252 58.204 58.000 -0.080 0.000 1.298 418 F CB 0.710 39.661 39.000 -0.082 0.000 1.145 418 F HN -0.126 nan 8.300 nan 0.000 0.593 419 K N 2.432 122.897 120.400 0.107 0.000 2.183 419 K HA 0.220 4.541 4.320 0.001 0.000 0.274 419 K C -0.383 176.247 176.600 0.049 0.000 1.009 419 K CA -0.954 55.358 56.287 0.042 0.000 0.888 419 K CB 1.440 33.936 32.500 -0.007 0.000 1.078 419 K HN 0.465 nan 8.250 nan 0.000 0.459 420 K N 3.197 123.613 120.400 0.026 0.000 2.379 420 K HA 0.030 4.351 4.320 0.001 0.000 0.284 420 K C -0.683 175.905 176.600 -0.021 0.000 1.044 420 K CA 0.436 56.734 56.287 0.018 0.000 0.974 420 K CB 0.517 33.002 32.500 -0.025 0.000 0.962 420 K HN 0.522 nan 8.250 nan 0.000 0.474 421 E N 2.406 122.603 120.200 -0.004 0.000 2.429 421 E HA 0.120 4.471 4.350 0.001 0.000 0.276 421 E C -1.259 175.345 176.600 0.006 0.000 0.953 421 E CA -1.158 55.215 56.400 -0.044 0.000 0.787 421 E CB 1.153 30.787 29.700 -0.109 0.000 1.307 421 E HN 0.423 nan 8.360 nan 0.000 0.458 422 N N 1.981 120.681 118.700 0.001 0.000 2.406 422 N HA 0.122 4.863 4.740 0.001 0.000 0.251 422 N C 0.176 175.767 175.510 0.135 0.000 1.069 422 N CA 0.070 53.169 53.050 0.082 0.000 0.947 422 N CB 0.606 39.134 38.487 0.068 0.000 1.111 422 N HN 0.527 nan 8.380 nan 0.000 0.497 423 L N 2.416 123.744 121.223 0.175 0.000 2.558 423 L HA 0.140 4.481 4.340 0.001 0.000 0.225 423 L C 0.759 177.778 176.870 0.248 0.000 1.128 423 L CA -0.016 54.987 54.840 0.271 0.000 0.868 423 L CB -0.042 42.117 42.059 0.165 0.000 1.006 423 L HN 0.379 nan 8.230 nan 0.000 0.454 424 L N 1.905 123.218 121.223 0.151 0.000 2.342 424 L HA 0.190 4.531 4.340 0.001 0.000 0.285 424 L C 0.826 177.757 176.870 0.101 0.000 1.095 424 L CA 0.014 54.903 54.840 0.081 0.000 0.843 424 L CB 0.479 42.557 42.059 0.033 0.000 1.201 424 L HN 0.079 nan 8.230 nan 0.000 0.445 425 T N 1.577 116.157 114.554 0.043 0.000 2.788 425 T HA 0.444 4.794 4.350 0.001 0.000 0.287 425 T C 1.387 176.112 174.700 0.042 0.000 1.007 425 T CA -0.138 61.968 62.100 0.010 0.000 1.005 425 T CB 0.946 69.733 68.868 -0.134 0.000 1.012 425 T HN 0.647 nan 8.240 nan 0.000 0.530 426 A N -0.096 122.749 122.820 0.040 0.000 1.902 426 A HA -0.082 4.239 4.320 0.001 0.000 0.217 426 A C 2.322 179.943 177.584 0.061 0.000 1.181 426 A CA 1.871 53.943 52.037 0.058 0.000 0.623 426 A CB -1.159 17.869 19.000 0.046 0.000 0.818 426 A HN 1.052 nan 8.150 nan 0.000 0.443 427 E N -0.087 120.132 120.200 0.032 0.000 2.058 427 E HA -0.168 4.183 4.350 0.001 0.000 0.194 427 E C 2.101 178.745 176.600 0.073 0.000 0.997 427 E CA 1.523 57.945 56.400 0.037 0.000 0.801 427 E CB -0.155 29.545 29.700 -0.000 0.000 0.746 427 E HN 0.520 nan 8.360 nan 0.000 0.450 428 S N 0.412 116.149 115.700 0.062 0.000 2.382 428 S HA -0.189 4.281 4.470 0.001 0.000 0.228 428 S C 1.825 176.554 174.600 0.215 0.000 1.027 428 S CA 1.296 59.560 58.200 0.106 0.000 0.991 428 S CB -0.246 62.977 63.200 0.040 0.000 0.823 428 S HN 0.383 nan 8.310 nan 0.000 0.469 429 E N 1.133 121.451 120.200 0.197 0.000 2.072 429 E HA -0.224 4.127 4.350 0.001 0.000 0.191 429 E C 1.999 178.789 176.600 0.317 0.000 0.985 429 E CA 1.208 57.795 56.400 0.311 0.000 0.801 429 E CB -0.057 29.781 29.700 0.230 0.000 0.750 429 E HN 0.225 nan 8.360 nan 0.000 0.452 430 K N 1.088 121.604 120.400 0.194 0.000 2.009 430 K HA -0.196 4.125 4.320 0.001 0.000 0.210 430 K C 1.898 178.589 176.600 0.151 0.000 1.049 430 K CA 2.134 58.502 56.287 0.136 0.000 0.929 430 K CB -0.128 32.428 32.500 0.092 0.000 0.714 430 K HN 0.156 nan 8.250 nan 0.000 0.440 431 E N -1.027 119.287 120.200 0.190 0.000 2.118 431 E HA -0.219 4.132 4.350 0.001 0.000 0.195 431 E C 1.732 178.512 176.600 0.301 0.000 0.992 431 E CA 1.292 57.827 56.400 0.225 0.000 0.804 431 E CB -0.317 29.531 29.700 0.247 0.000 0.741 431 E HN 0.482 nan 8.360 nan 0.000 0.458 432 W N 2.176 123.591 121.300 0.190 0.000 2.354 432 W HA -0.175 4.486 4.660 0.001 0.000 0.315 432 W C 1.712 178.304 176.519 0.120 0.000 1.206 432 W CA 1.499 58.942 57.345 0.163 0.000 1.290 432 W CB -0.171 29.418 29.460 0.214 0.000 1.152 432 W HN -0.189 nan 8.180 nan 0.000 0.489 433 K N -0.243 120.022 120.400 -0.225 0.000 2.152 433 K HA -0.252 4.069 4.320 0.001 0.000 0.206 433 K C 1.867 178.302 176.600 -0.276 0.000 1.048 433 K CA 1.811 57.814 56.287 -0.473 0.000 0.933 433 K CB -0.352 32.008 32.500 -0.233 0.000 0.721 433 K HN 0.088 nan 8.250 nan 0.000 0.447 434 E N 0.438 120.576 120.200 -0.103 0.000 2.072 434 E HA -0.194 4.157 4.350 0.001 0.000 0.191 434 E C 1.600 178.150 176.600 -0.084 0.000 0.985 434 E CA 1.114 57.475 56.400 -0.066 0.000 0.801 434 E CB -0.270 29.438 29.700 0.014 0.000 0.750 434 E HN 0.401 nan 8.360 nan 0.000 0.452 435 W N 0.628 121.766 121.300 -0.271 0.000 2.374 435 W HA -0.076 4.585 4.660 0.001 0.000 0.288 435 W C 1.512 177.830 176.519 -0.336 0.000 1.218 435 W CA 1.286 58.426 57.345 -0.342 0.000 1.245 435 W CB -0.190 28.833 29.460 -0.728 0.000 1.126 435 W HN 0.091 nan 8.180 nan 0.000 0.545 436 L N 1.110 122.111 121.223 -0.369 0.000 2.187 436 L HA -0.282 4.058 4.340 0.001 0.000 0.213 436 L C 2.567 179.152 176.870 -0.475 0.000 1.100 436 L CA 1.119 55.657 54.840 -0.504 0.000 0.765 436 L CB -0.826 40.938 42.059 -0.491 0.000 0.904 436 L HN -0.091 nan 8.230 nan 0.000 0.437 437 K N -0.114 120.062 120.400 -0.373 0.000 2.089 437 K HA -0.200 4.120 4.320 0.001 0.000 0.210 437 K C 1.886 178.303 176.600 -0.304 0.000 1.048 437 K CA 2.218 58.337 56.287 -0.280 0.000 0.926 437 K CB -0.799 31.577 32.500 -0.207 0.000 0.714 437 K HN 0.510 nan 8.250 nan 0.000 0.448 438 T N -3.857 110.448 114.554 -0.415 0.000 3.004 438 T HA 0.139 4.490 4.350 0.001 0.000 0.266 438 T C 0.459 174.843 174.700 -0.527 0.000 0.986 438 T CA 0.099 61.976 62.100 -0.372 0.000 0.902 438 T CB 0.156 68.862 68.868 -0.269 0.000 1.118 438 T HN 0.015 nan 8.240 nan 0.000 0.522 439 S N 2.332 117.440 115.700 -0.988 0.000 3.491 439 S HA -0.146 4.325 4.470 0.001 0.000 0.371 439 S C -0.128 174.071 174.600 -0.669 0.000 0.980 439 S CA 0.313 57.654 58.200 -1.431 0.000 1.204 439 S CB -1.306 61.457 63.200 -0.728 0.000 0.915 439 S HN 0.655 nan 8.310 nan 0.000 0.482 440 Q N 0.871 120.382 119.800 -0.481 0.000 2.389 440 Q HA 0.241 4.582 4.340 0.001 0.000 0.244 440 Q C -0.288 176.018 176.000 0.509 0.000 1.056 440 Q CA -0.138 55.694 55.803 0.049 0.000 0.908 440 Q CB 0.359 29.102 28.738 0.009 0.000 1.273 440 Q HN 0.549 nan 8.270 nan 0.000 0.471 441 Y N 3.203 123.775 120.300 0.452 0.000 2.531 441 Y HA 0.083 4.634 4.550 0.002 0.000 0.347 441 Y C -0.275 175.811 175.900 0.310 0.000 1.024 441 Y CA 0.136 58.537 58.100 0.502 0.000 1.306 441 Y CB 0.388 39.088 38.460 0.399 0.000 1.149 441 Y HN 0.306 nan 8.280 nan 0.000 0.527 442 K N 7.347 127.685 120.400 -0.102 0.000 3.050 442 K HA 0.258 4.579 4.320 0.001 0.000 0.185 442 K C -2.817 173.695 176.600 -0.147 0.000 1.147 442 K CA -1.600 54.606 56.287 -0.135 0.000 0.916 442 K CB 0.914 33.438 32.500 0.039 0.000 1.119 442 K HN 0.438 nan 8.250 nan 0.000 0.605 443 P HA -0.019 nan 4.420 nan 0.000 0.261 443 P C -0.343 177.058 177.300 0.168 0.000 1.203 443 P CA 0.199 63.261 63.100 -0.063 0.000 0.767 443 P CB 0.210 31.788 31.700 -0.202 0.000 0.785 444 I N 0.335 121.025 120.570 0.199 0.000 2.441 444 I HA 0.601 4.771 4.170 0.001 0.000 0.295 444 I C -0.808 175.370 176.117 0.102 0.000 0.994 444 I CA -1.156 60.230 61.300 0.143 0.000 1.144 444 I CB 2.192 40.219 38.000 0.045 0.000 1.314 444 I HN -0.107 nan 8.210 nan 0.000 0.445 445 V N 5.953 125.889 119.914 0.037 0.000 2.349 445 V HA 0.453 4.574 4.120 0.001 0.000 0.284 445 V C -0.624 175.483 176.094 0.021 0.000 1.014 445 V CA -0.242 62.029 62.300 -0.049 0.000 0.826 445 V CB 0.766 32.483 31.823 -0.177 0.000 1.009 445 V HN 1.044 nan 8.190 nan 0.000 0.431 446 N N 3.454 122.094 118.700 -0.099 0.000 3.316 446 N HA 0.493 5.234 4.740 0.001 0.000 0.300 446 N C 0.463 175.828 175.510 -0.241 0.000 1.567 446 N CA -0.955 52.079 53.050 -0.026 0.000 0.821 446 N CB 0.715 39.191 38.487 -0.018 0.000 1.748 446 N HN 0.142 nan 8.380 nan 0.000 0.603 447 I N -0.366 120.181 120.570 -0.040 0.000 2.236 447 I HA -0.217 3.953 4.170 0.001 0.000 0.249 447 I C 1.126 177.077 176.117 -0.277 0.000 1.102 447 I CA 1.664 62.920 61.300 -0.074 0.000 1.365 447 I CB -0.510 37.503 38.000 0.022 0.000 1.051 447 I HN 0.612 nan 8.210 nan 0.000 0.420 448 E N 0.228 120.289 120.200 -0.233 0.000 2.501 448 E HA 0.208 4.559 4.350 0.001 0.000 0.200 448 E C -0.293 176.141 176.600 -0.277 0.000 1.016 448 E CA -0.078 56.186 56.400 -0.227 0.000 0.921 448 E CB 0.166 29.784 29.700 -0.137 0.000 1.034 448 E HN 0.452 nan 8.360 nan 0.000 0.468 449 N N 0.615 119.095 118.700 -0.366 0.000 2.264 449 N HA 0.121 4.861 4.740 0.001 0.000 0.288 449 N C -0.917 174.345 175.510 -0.413 0.000 1.094 449 N CA -0.585 52.231 53.050 -0.391 0.000 0.817 449 N CB 1.281 39.581 38.487 -0.311 0.000 1.604 449 N HN 0.077 nan 8.380 nan 0.000 0.473 450 H N -0.058 118.840 119.070 -0.287 0.000 2.604 450 H HA -0.149 4.408 4.556 0.001 0.000 0.321 450 H C -0.625 174.505 175.328 -0.329 0.000 1.132 450 H CA 0.483 56.376 56.048 -0.259 0.000 1.129 450 H CB -1.410 28.210 29.762 -0.237 0.000 1.526 450 H HN 0.437 nan 8.280 nan 0.000 0.415 451 N N 1.271 119.767 118.700 -0.339 0.000 2.663 451 N HA 0.074 4.815 4.740 0.001 0.000 0.250 451 N C 0.075 175.700 175.510 0.193 0.000 1.129 451 N CA 0.120 52.824 53.050 -0.577 0.000 0.995 451 N CB 0.669 38.577 38.487 -0.965 0.000 1.324 451 N HN 0.207 nan 8.380 nan 0.000 0.512 452 T N 1.465 116.192 114.554 0.288 0.000 2.913 452 T HA 0.253 4.603 4.350 0.001 0.000 0.297 452 T C 0.560 175.583 174.700 0.538 0.000 1.029 452 T CA -0.156 62.138 62.100 0.323 0.000 1.104 452 T CB 0.816 69.808 68.868 0.206 0.000 0.964 452 T HN 0.310 nan 8.240 nan 0.000 0.532 453 I N 2.124 122.892 120.570 0.329 0.000 2.339 453 I HA 0.629 4.799 4.170 0.001 0.000 0.290 453 I C 0.255 176.493 176.117 0.201 0.000 0.994 453 I CA -0.309 61.189 61.300 0.330 0.000 1.191 453 I CB 0.575 38.569 38.000 -0.011 0.000 1.343 453 I HN 0.676 nan 8.210 nan 0.000 0.458 454 G N 7.609 116.549 108.800 0.233 0.000 2.461 454 G HA2 0.635 4.595 3.960 0.001 0.000 0.323 454 G HA3 0.635 4.595 3.960 0.001 0.000 0.323 454 G C -1.345 173.642 174.900 0.144 0.000 1.229 454 G CA -0.682 44.510 45.100 0.154 0.000 0.941 454 G HN 0.621 nan 8.290 nan 0.000 0.477 455 M N 2.758 122.418 119.600 0.101 0.000 2.378 455 M HA 0.677 5.158 4.480 0.001 0.000 0.289 455 M C -1.526 174.815 176.300 0.067 0.000 1.136 455 M CA -0.985 54.369 55.300 0.090 0.000 0.917 455 M CB 2.208 34.853 32.600 0.074 0.000 1.669 455 M HN 0.581 nan 8.290 nan 0.000 0.461 456 I N 1.503 122.113 120.570 0.067 0.000 2.647 456 I HA 1.027 5.198 4.170 0.001 0.000 0.295 456 I C -1.317 174.832 176.117 0.054 0.000 1.078 456 I CA -0.741 60.589 61.300 0.049 0.000 1.048 456 I CB 2.099 40.128 38.000 0.047 0.000 1.239 456 I HN 0.774 nan 8.210 nan 0.000 0.421 457 A N 4.778 127.623 122.820 0.041 0.000 2.572 457 A HA 0.831 5.152 4.320 0.001 0.000 0.295 457 A C -1.923 175.684 177.584 0.038 0.000 1.072 457 A CA -0.589 51.480 52.037 0.053 0.000 0.691 457 A CB 2.080 21.113 19.000 0.055 0.000 1.291 457 A HN 0.782 nan 8.150 nan 0.000 0.404 458 L N 2.092 123.348 121.223 0.055 0.000 2.343 458 L HA 0.623 4.964 4.340 0.001 0.000 0.278 458 L C -0.466 176.424 176.870 0.033 0.000 0.996 458 L CA -0.336 54.529 54.840 0.042 0.000 0.831 458 L CB 1.181 43.278 42.059 0.063 0.000 1.232 458 L HN 0.860 nan 8.230 nan 0.000 0.413 459 D N 3.589 123.990 120.400 0.002 0.000 2.478 459 D HA 0.387 5.027 4.640 0.001 0.000 0.269 459 D C 1.105 177.390 176.300 -0.026 0.000 1.232 459 D CA 0.056 54.039 54.000 -0.029 0.000 1.059 459 D CB 0.678 41.450 40.800 -0.047 0.000 1.104 459 D HN 0.523 nan 8.370 nan 0.000 0.566 460 A N -0.847 121.939 122.820 -0.057 0.000 2.024 460 A HA -0.224 4.097 4.320 0.001 0.000 0.220 460 A C 1.968 179.538 177.584 -0.022 0.000 1.164 460 A CA 1.456 53.467 52.037 -0.043 0.000 0.643 460 A CB -0.877 18.081 19.000 -0.070 0.000 0.806 460 A HN 0.623 nan 8.150 nan 0.000 0.451 461 Q N -1.734 118.051 119.800 -0.024 0.000 2.451 461 Q HA 0.237 4.578 4.340 0.001 0.000 0.206 461 Q C 1.051 177.049 176.000 -0.004 0.000 0.947 461 Q CA 0.396 56.191 55.803 -0.014 0.000 0.937 461 Q CB 0.047 28.776 28.738 -0.016 0.000 1.025 461 Q HN 0.884 nan 8.270 nan 0.000 0.511 462 G N 1.331 110.131 108.800 0.000 0.000 2.137 462 G HA2 -0.198 3.763 3.960 0.001 0.000 0.237 462 G HA3 -0.198 3.763 3.960 0.001 0.000 0.237 462 G C -0.396 174.508 174.900 0.007 0.000 1.002 462 G CA -0.210 44.897 45.100 0.010 0.000 0.702 462 G HN 0.207 nan 8.290 nan 0.000 0.515 463 N N -0.270 118.429 118.700 -0.001 0.000 2.443 463 N HA 0.691 5.431 4.740 0.001 0.000 0.295 463 N C 0.224 175.727 175.510 -0.011 0.000 1.076 463 N CA -0.344 52.702 53.050 -0.007 0.000 0.919 463 N CB 1.630 40.110 38.487 -0.012 0.000 1.176 463 N HN 0.251 nan 8.380 nan 0.000 0.487 464 L N 0.669 121.879 121.223 -0.021 0.000 2.344 464 L HA 0.581 4.922 4.340 0.001 0.000 0.272 464 L C 0.278 177.117 176.870 -0.051 0.000 1.035 464 L CA -0.265 54.557 54.840 -0.030 0.000 0.807 464 L CB 1.387 43.422 42.059 -0.041 0.000 1.237 464 L HN 0.400 nan 8.230 nan 0.000 0.442 465 S N -0.310 115.364 115.700 -0.043 0.000 2.565 465 S HA 0.832 5.303 4.470 0.001 0.000 0.269 465 S C -0.722 173.857 174.600 -0.034 0.000 1.153 465 S CA -0.608 57.561 58.200 -0.052 0.000 0.835 465 S CB 2.169 65.349 63.200 -0.034 0.000 1.122 465 S HN 0.865 nan 8.310 nan 0.000 0.462 466 G N -0.084 108.693 108.800 -0.037 0.000 2.704 466 G HA2 0.822 4.783 3.960 0.001 0.000 0.293 466 G HA3 0.822 4.783 3.960 0.001 0.000 0.293 466 G C -1.736 173.165 174.900 0.001 0.000 1.421 466 G CA -0.255 44.840 45.100 -0.009 0.000 0.870 466 G HN 1.028 nan 8.290 nan 0.000 0.492 467 A N -0.928 121.906 122.820 0.023 0.000 2.549 467 A HA 0.755 5.076 4.320 0.001 0.000 0.297 467 A C -1.178 176.431 177.584 0.042 0.000 1.061 467 A CA -0.535 51.517 52.037 0.026 0.000 0.690 467 A CB 1.612 20.625 19.000 0.021 0.000 1.287 467 A HN 1.797 nan 8.150 nan 0.000 0.402 468 C N 1.094 120.418 119.300 0.040 0.000 2.551 468 C HA 0.903 5.364 4.460 0.001 0.000 0.332 468 C C -0.316 174.696 174.990 0.035 0.000 1.139 468 C CA 0.260 59.310 59.018 0.053 0.000 1.328 468 C CB 0.737 28.516 27.740 0.064 0.000 1.903 468 C HN 1.207 nan 8.230 nan 0.000 0.459 469 T N 3.244 117.818 114.554 0.034 0.000 2.952 469 T HA 0.769 5.120 4.350 0.001 0.000 0.305 469 T C -0.882 173.828 174.700 0.017 0.000 1.064 469 T CA -0.039 62.068 62.100 0.012 0.000 1.008 469 T CB 1.783 70.647 68.868 -0.007 0.000 1.078 469 T HN 0.980 nan 8.240 nan 0.000 0.459 470 T N 0.704 115.262 114.554 0.007 0.000 2.792 470 T HA 0.545 4.895 4.350 0.001 0.000 0.303 470 T C 0.531 175.225 174.700 -0.011 0.000 1.310 470 T CA 0.127 62.233 62.100 0.011 0.000 1.007 470 T CB 1.205 70.085 68.868 0.020 0.000 1.335 470 T HN 0.702 nan 8.240 nan 0.000 0.504 471 S N 0.472 116.164 115.700 -0.013 0.000 2.539 471 S HA 0.575 5.045 4.470 0.001 0.000 0.221 471 S C 1.249 175.820 174.600 -0.049 0.000 0.987 471 S CA 0.471 58.651 58.200 -0.033 0.000 0.929 471 S CB -0.374 62.804 63.200 -0.035 0.000 0.832 471 S HN 1.887 nan 8.310 nan 0.000 0.492 472 G N 1.818 110.591 108.800 -0.045 0.000 2.782 472 G HA2 -0.160 3.801 3.960 0.001 0.000 0.228 472 G HA3 -0.160 3.801 3.960 0.001 0.000 0.228 472 G C -0.461 174.354 174.900 -0.141 0.000 1.372 472 G CA -0.370 44.682 45.100 -0.081 0.000 0.862 472 G HN 0.385 nan 8.290 nan 0.000 0.547 473 M N 1.283 120.758 119.600 -0.209 0.000 2.269 473 M HA 0.553 5.034 4.480 0.001 0.000 0.350 473 M C 1.213 177.436 176.300 -0.129 0.000 1.429 473 M CA 0.256 55.334 55.300 -0.370 0.000 1.063 473 M CB 0.307 32.818 32.600 -0.148 0.000 1.841 473 M HN 1.707 nan 8.290 nan 0.000 0.455 474 A N 5.026 127.864 122.820 0.030 0.000 2.520 474 A HA 0.208 4.529 4.320 0.001 0.000 0.245 474 A C -0.181 177.135 177.584 -0.447 0.000 1.072 474 A CA -0.007 51.799 52.037 -0.384 0.000 0.761 474 A CB -0.874 17.743 19.000 -0.637 0.000 1.004 474 A HN 0.972 nan 8.150 nan 0.000 0.499 475 Y N -0.672 119.511 120.300 -0.196 0.000 3.929 475 Y HA -0.285 4.266 4.550 0.001 0.000 0.225 475 Y C 1.039 176.792 175.900 -0.246 0.000 1.200 475 Y CA 0.873 58.716 58.100 -0.429 0.000 1.791 475 Y CB -2.098 35.604 38.460 -1.263 0.000 1.561 475 Y HN 0.870 nan 8.280 nan 0.000 0.657 476 K N 0.287 120.633 120.400 -0.090 0.000 2.180 476 K HA 0.457 4.778 4.320 0.001 0.000 0.251 476 K C 0.378 176.859 176.600 -0.198 0.000 1.014 476 K CA -0.668 55.467 56.287 -0.253 0.000 0.913 476 K CB 0.776 33.215 32.500 -0.101 0.000 1.008 476 K HN 0.202 nan 8.250 nan 0.000 0.490 477 M N 1.921 121.390 119.600 -0.218 0.000 2.248 477 M HA -0.027 4.454 4.480 0.001 0.000 0.337 477 M C 0.341 176.641 176.300 -0.000 0.000 1.121 477 M CA -0.094 55.161 55.300 -0.074 0.000 1.155 477 M CB 0.025 32.581 32.600 -0.073 0.000 1.514 477 M HN 0.639 nan 8.290 nan 0.000 0.452 478 H N 1.294 120.339 119.070 -0.041 0.000 3.094 478 H HA 0.151 4.708 4.556 0.001 0.000 0.320 478 H C 1.079 176.380 175.328 -0.044 0.000 1.000 478 H CA 1.526 57.550 56.048 -0.040 0.000 1.413 478 H CB 0.176 29.929 29.762 -0.016 0.000 1.405 478 H HN 0.775 nan 8.280 nan 0.000 0.586 479 G N 4.313 112.882 108.800 -0.385 0.000 2.179 479 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 479 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 479 G C 0.674 175.469 174.900 -0.176 0.000 0.977 479 G CA 0.201 45.079 45.100 -0.370 0.000 0.641 479 G HN 0.852 nan 8.290 nan 0.000 0.533 480 R N 0.648 121.076 120.500 -0.119 0.000 2.537 480 R HA 0.436 4.777 4.340 0.001 0.000 0.280 480 R C -0.543 175.715 176.300 -0.069 0.000 1.058 480 R CA 0.315 56.366 56.100 -0.082 0.000 1.057 480 R CB 0.655 30.910 30.300 -0.074 0.000 0.973 480 R HN 0.290 nan 8.270 nan 0.000 0.438 481 V N 4.187 124.069 119.914 -0.053 0.000 2.604 481 V HA 0.512 4.632 4.120 0.001 0.000 0.305 481 V C 0.880 176.960 176.094 -0.023 0.000 1.043 481 V CA -0.462 61.813 62.300 -0.042 0.000 0.888 481 V CB 1.820 33.618 31.823 -0.042 0.000 0.995 481 V HN 0.972 nan 8.190 nan 0.000 0.429 482 G N 1.874 110.662 108.800 -0.019 0.000 2.782 482 G HA2 0.298 4.259 3.960 0.001 0.000 0.201 482 G HA3 0.298 4.259 3.960 0.001 0.000 0.201 482 G C 0.587 175.491 174.900 0.006 0.000 1.374 482 G CA 0.446 45.542 45.100 -0.006 0.000 1.039 482 G HN 0.700 nan 8.290 nan 0.000 0.576 483 D N -0.818 119.592 120.400 0.016 0.000 2.289 483 D HA -0.056 4.585 4.640 0.001 0.000 0.207 483 D C 2.122 178.445 176.300 0.039 0.000 0.966 483 D CA 1.024 55.044 54.000 0.033 0.000 0.868 483 D CB -0.407 40.420 40.800 0.044 0.000 0.943 483 D HN 0.188 nan 8.370 nan 0.000 0.514 484 S N 1.365 117.082 115.700 0.029 0.000 2.407 484 S HA -0.087 4.384 4.470 0.001 0.000 0.235 484 S C -0.894 173.726 174.600 0.033 0.000 1.036 484 S CA 1.535 59.757 58.200 0.035 0.000 1.013 484 S CB -0.802 62.415 63.200 0.027 0.000 0.820 484 S HN 0.479 nan 8.310 nan 0.000 0.476 485 P HA 0.341 nan 4.420 nan 0.000 0.274 485 P C -0.176 177.139 177.300 0.025 0.000 1.352 485 P CA 0.168 63.278 63.100 0.016 0.000 0.947 485 P CB 0.025 31.725 31.700 -0.001 0.000 1.437 486 I N 1.154 121.745 120.570 0.036 0.000 2.312 486 I HA 0.214 4.385 4.170 0.001 0.000 0.290 486 I C 0.391 176.552 176.117 0.074 0.000 1.008 486 I CA -1.228 60.098 61.300 0.043 0.000 1.226 486 I CB 1.054 39.074 38.000 0.034 0.000 1.371 486 I HN -0.282 nan 8.210 nan 0.000 0.468 487 I N 6.015 126.636 120.570 0.085 0.000 2.668 487 I HA 0.157 4.328 4.170 0.001 0.000 0.285 487 I C 1.304 177.520 176.117 0.164 0.000 1.168 487 I CA 1.107 62.497 61.300 0.149 0.000 1.424 487 I CB 0.232 38.324 38.000 0.153 0.000 1.377 487 I HN 0.907 nan 8.210 nan 0.000 0.560 488 G N 3.701 112.649 108.800 0.246 0.000 2.258 488 G HA2 -0.229 3.732 3.960 0.001 0.000 0.233 488 G HA3 -0.229 3.732 3.960 0.001 0.000 0.233 488 G C 0.776 175.740 174.900 0.107 0.000 1.006 488 G CA 0.567 45.728 45.100 0.102 0.000 0.620 488 G HN 0.914 nan 8.290 nan 0.000 0.511 489 A N 0.184 123.076 122.820 0.119 0.000 2.265 489 A HA 0.673 4.993 4.320 0.001 0.000 0.226 489 A C 2.530 180.211 177.584 0.162 0.000 1.937 489 A CA 1.475 53.586 52.037 0.123 0.000 0.771 489 A CB -0.963 18.087 19.000 0.083 0.000 1.421 489 A HN 1.454 nan 8.150 nan 0.000 0.570 490 G N -1.304 107.571 108.800 0.125 0.000 2.534 490 G HA2 0.323 4.284 3.960 0.001 0.000 0.217 490 G HA3 0.323 4.284 3.960 0.001 0.000 0.217 490 G C 0.168 175.155 174.900 0.144 0.000 1.128 490 G CA 1.404 46.576 45.100 0.120 0.000 0.784 490 G HN 0.675 nan 8.290 nan 0.000 0.542 491 L N -1.803 119.516 121.223 0.160 0.000 2.545 491 L HA 0.778 5.119 4.340 0.001 0.000 0.258 491 L C -2.221 174.793 176.870 0.241 0.000 0.942 491 L CA -1.146 53.790 54.840 0.161 0.000 0.855 491 L CB 2.156 44.272 42.059 0.095 0.000 1.374 491 L HN 0.003 nan 8.230 nan 0.000 0.411 492 F N 4.370 124.336 119.950 0.027 0.000 2.615 492 F HA 0.789 5.316 4.527 0.001 0.000 0.312 492 F C -1.677 174.096 175.800 -0.045 0.000 1.119 492 F CA -0.494 57.504 58.000 -0.002 0.000 0.979 492 F CB 1.973 41.005 39.000 0.054 0.000 1.266 492 F HN 0.268 nan 8.300 nan 0.000 0.444 493 V N 4.604 123.945 119.914 -0.954 0.000 2.623 493 V HA 0.403 4.524 4.120 0.001 0.000 0.304 493 V C -1.550 173.973 176.094 -0.952 0.000 1.054 493 V CA -0.655 61.244 62.300 -0.668 0.000 0.882 493 V CB 1.827 33.405 31.823 -0.407 0.000 1.002 493 V HN 0.670 nan 8.190 nan 0.000 0.424 494 D N 3.417 123.519 120.400 -0.496 0.000 2.542 494 D HA 0.240 4.881 4.640 0.001 0.000 0.252 494 D C 0.608 176.857 176.300 -0.085 0.000 1.222 494 D CA -0.426 53.406 54.000 -0.279 0.000 0.895 494 D CB 1.752 42.590 40.800 0.064 0.000 1.207 494 D HN 0.432 nan 8.370 nan 0.000 0.558 495 N N 2.133 120.800 118.700 -0.055 0.000 2.430 495 N HA -0.142 4.599 4.740 0.001 0.000 0.186 495 N C 0.815 176.341 175.510 0.027 0.000 1.032 495 N CA 1.026 54.070 53.050 -0.010 0.000 0.893 495 N CB 0.360 38.849 38.487 0.004 0.000 0.957 495 N HN 0.411 nan 8.380 nan 0.000 0.442 496 E N -0.994 119.243 120.200 0.060 0.000 2.474 496 E HA 0.161 4.511 4.350 0.001 0.000 0.195 496 E C 1.012 177.643 176.600 0.052 0.000 1.039 496 E CA 0.135 56.570 56.400 0.058 0.000 0.881 496 E CB 0.738 30.482 29.700 0.074 0.000 0.970 496 E HN 0.512 nan 8.360 nan 0.000 0.486 497 I N -1.640 118.960 120.570 0.050 0.000 3.685 497 I HA 0.309 4.480 4.170 0.001 0.000 0.258 497 I C 1.052 177.187 176.117 0.029 0.000 1.135 497 I CA 0.282 61.608 61.300 0.044 0.000 1.436 497 I CB 0.959 39.000 38.000 0.068 0.000 1.670 497 I HN 0.047 nan 8.210 nan 0.000 0.424 498 G N 0.522 109.335 108.800 0.023 0.000 2.321 498 G HA2 0.667 4.628 3.960 0.001 0.000 0.296 498 G HA3 0.667 4.628 3.960 0.001 0.000 0.296 498 G C -2.171 172.728 174.900 -0.002 0.000 1.287 498 G CA 0.117 45.226 45.100 0.015 0.000 0.846 498 G HN 0.427 nan 8.290 nan 0.000 0.508 499 A N -1.415 121.410 122.820 0.009 0.000 2.515 499 A HA 1.128 5.449 4.320 0.001 0.000 0.296 499 A C -0.295 177.316 177.584 0.045 0.000 1.094 499 A CA 0.255 52.293 52.037 0.001 0.000 0.718 499 A CB 1.595 20.580 19.000 -0.026 0.000 1.307 499 A HN 2.581 nan 8.150 nan 0.000 0.408 500 A N -0.086 122.780 122.820 0.075 0.000 2.574 500 A HA 0.884 5.205 4.320 0.001 0.000 0.297 500 A C -0.586 177.085 177.584 0.144 0.000 1.062 500 A CA 0.075 52.174 52.037 0.103 0.000 0.686 500 A CB 1.536 20.586 19.000 0.083 0.000 1.285 500 A HN 1.709 nan 8.150 nan 0.000 0.403 501 T N -0.456 114.199 114.554 0.168 0.000 2.883 501 T HA 0.799 5.150 4.350 0.001 0.000 0.301 501 T C -0.623 174.195 174.700 0.196 0.000 1.158 501 T CA 0.404 62.607 62.100 0.171 0.000 1.007 501 T CB 1.536 70.477 68.868 0.122 0.000 1.186 501 T HN 2.098 nan 8.240 nan 0.000 0.499 502 A N 1.410 124.310 122.820 0.134 0.000 2.435 502 A HA 0.947 5.268 4.320 0.001 0.000 0.296 502 A C -0.263 177.286 177.584 -0.058 0.000 1.147 502 A CA -0.666 51.345 52.037 -0.044 0.000 0.775 502 A CB 1.979 20.920 19.000 -0.097 0.000 1.340 502 A HN 0.897 nan 8.150 nan 0.000 0.427 503 T N -1.834 112.608 114.554 -0.187 0.000 2.821 503 T HA 0.697 5.048 4.350 0.001 0.000 0.306 503 T C 0.001 174.643 174.700 -0.098 0.000 1.313 503 T CA 1.121 63.210 62.100 -0.018 0.000 1.012 503 T CB 1.103 70.086 68.868 0.191 0.000 1.298 503 T HN 2.776 nan 8.240 nan 0.000 0.502 504 G N 1.765 110.577 108.800 0.020 0.000 2.384 504 G HA2 -0.052 3.909 3.960 0.001 0.000 0.200 504 G HA3 -0.052 3.909 3.960 0.001 0.000 0.200 504 G C -1.136 173.656 174.900 -0.181 0.000 1.205 504 G CA -0.355 44.699 45.100 -0.076 0.000 1.116 504 G HN 1.046 nan 8.290 nan 0.000 0.547 505 H N 1.639 120.685 119.070 -0.040 0.000 3.232 505 H HA 0.394 4.951 4.556 0.001 0.000 0.254 505 H C 1.753 177.057 175.328 -0.040 0.000 1.213 505 H CA 0.996 57.017 56.048 -0.044 0.000 1.503 505 H CB 0.833 30.577 29.762 -0.030 0.000 1.563 505 H HN 0.923 nan 8.280 nan 0.000 0.490 506 G N 2.948 111.763 108.800 0.024 0.000 2.505 506 G HA2 -0.360 3.601 3.960 0.001 0.000 0.220 506 G HA3 -0.360 3.601 3.960 0.001 0.000 0.220 506 G C 1.544 176.471 174.900 0.045 0.000 1.145 506 G CA 0.737 45.849 45.100 0.021 0.000 0.761 506 G HN 0.495 nan 8.290 nan 0.000 0.571 507 E N 0.539 120.777 120.200 0.063 0.000 2.097 507 E HA -0.110 4.240 4.350 0.001 0.000 0.196 507 E C 2.540 179.173 176.600 0.055 0.000 1.000 507 E CA 1.263 57.697 56.400 0.057 0.000 0.804 507 E CB -0.074 29.664 29.700 0.064 0.000 0.740 507 E HN 0.376 nan 8.360 nan 0.000 0.454 508 E N -0.286 119.953 120.200 0.065 0.000 2.208 508 E HA -0.056 4.295 4.350 0.001 0.000 0.193 508 E C 2.129 178.775 176.600 0.077 0.000 0.988 508 E CA 0.471 56.908 56.400 0.062 0.000 0.828 508 E CB -0.110 29.626 29.700 0.059 0.000 0.763 508 E HN 0.167 nan 8.360 nan 0.000 0.478 509 V N 1.190 121.146 119.914 0.071 0.000 2.488 509 V HA -0.129 3.992 4.120 0.001 0.000 0.246 509 V C 2.298 178.457 176.094 0.108 0.000 1.046 509 V CA 0.890 63.258 62.300 0.112 0.000 1.053 509 V CB -0.299 31.562 31.823 0.063 0.000 0.679 509 V HN 0.172 nan 8.190 nan 0.000 0.458 510 I N -0.185 120.427 120.570 0.071 0.000 2.202 510 I HA -0.230 3.941 4.170 0.001 0.000 0.242 510 I C 2.738 178.884 176.117 0.048 0.000 1.091 510 I CA 1.533 62.865 61.300 0.054 0.000 1.368 510 I CB -0.414 37.607 38.000 0.037 0.000 1.058 510 I HN 0.194 nan 8.210 nan 0.000 0.410 511 R N 0.647 121.176 120.500 0.049 0.000 2.127 511 R HA -0.189 4.152 4.340 0.001 0.000 0.238 511 R C 1.897 178.224 176.300 0.044 0.000 1.134 511 R CA 2.075 58.200 56.100 0.041 0.000 0.975 511 R CB -0.159 30.166 30.300 0.041 0.000 0.865 511 R HN 0.489 nan 8.270 nan 0.000 0.447 512 T N -3.251 111.342 114.554 0.066 0.000 3.054 512 T HA 0.154 4.505 4.350 0.001 0.000 0.255 512 T C 0.601 175.335 174.700 0.056 0.000 1.035 512 T CA 0.218 62.355 62.100 0.062 0.000 0.941 512 T CB 0.514 69.436 68.868 0.090 0.000 1.026 512 T HN -0.001 nan 8.240 nan 0.000 0.533 513 V N 1.151 121.102 119.914 0.062 0.000 5.479 513 V HA -0.281 3.840 4.120 0.001 0.000 0.289 513 V C 2.115 178.248 176.094 0.066 0.000 0.595 513 V CA 0.457 62.789 62.300 0.053 0.000 0.649 513 V CB -2.855 28.979 31.823 0.018 0.000 0.390 513 V HN 0.702 nan 8.190 nan 0.000 0.974 514 G N 1.966 110.848 108.800 0.137 0.000 2.732 514 G HA2 -0.409 3.551 3.960 0.001 0.000 0.222 514 G HA3 -0.409 3.551 3.960 0.001 0.000 0.222 514 G C 1.525 176.373 174.900 -0.087 0.000 1.203 514 G CA 2.342 47.527 45.100 0.142 0.000 0.780 514 G HN 1.136 nan 8.290 nan 0.000 0.621 515 T N -2.352 112.269 114.554 0.112 0.000 2.867 515 T HA -0.117 4.234 4.350 0.001 0.000 0.268 515 T C 2.074 176.776 174.700 0.003 0.000 1.057 515 T CA 1.745 63.887 62.100 0.069 0.000 1.136 515 T CB -0.412 68.594 68.868 0.231 0.000 0.874 515 T HN 0.484 nan 8.240 nan 0.000 0.466 516 H N 1.048 120.016 119.070 -0.170 0.000 2.357 516 H HA 0.128 4.685 4.556 0.001 0.000 0.301 516 H C 1.997 177.156 175.328 -0.282 0.000 1.082 516 H CA 1.361 57.131 56.048 -0.463 0.000 1.342 516 H CB -0.569 28.857 29.762 -0.560 0.000 1.389 516 H HN 0.293 nan 8.280 nan 0.000 0.511 517 L N -0.127 120.943 121.223 -0.256 0.000 2.046 517 L HA -0.116 4.225 4.340 0.001 0.000 0.208 517 L C 2.242 178.935 176.870 -0.296 0.000 1.077 517 L CA 1.409 56.087 54.840 -0.271 0.000 0.747 517 L CB -0.823 41.119 42.059 -0.194 0.000 0.896 517 L HN 0.229 nan 8.230 nan 0.000 0.432 518 V N -1.084 118.638 119.914 -0.321 0.000 2.287 518 V HA -0.288 3.833 4.120 0.001 0.000 0.248 518 V C 2.503 178.493 176.094 -0.173 0.000 1.053 518 V CA 1.763 63.891 62.300 -0.287 0.000 1.027 518 V CB -0.572 31.048 31.823 -0.337 0.000 0.646 518 V HN 0.363 nan 8.190 nan 0.000 0.447 519 V N -0.062 119.777 119.914 -0.125 0.000 2.427 519 V HA -0.206 3.915 4.120 0.001 0.000 0.248 519 V C 2.549 178.577 176.094 -0.109 0.000 1.051 519 V CA 2.048 64.328 62.300 -0.033 0.000 1.048 519 V CB -0.571 31.373 31.823 0.202 0.000 0.666 519 V HN 0.597 nan 8.190 nan 0.000 0.456 520 E N 0.537 120.574 120.200 -0.270 0.000 2.150 520 E HA -0.155 4.196 4.350 0.001 0.000 0.193 520 E C 1.994 178.504 176.600 -0.149 0.000 0.985 520 E CA 1.328 57.579 56.400 -0.248 0.000 0.814 520 E CB -0.363 29.106 29.700 -0.385 0.000 0.752 520 E HN 0.567 nan 8.360 nan 0.000 0.466 521 L N -0.411 120.720 121.223 -0.154 0.000 2.093 521 L HA -0.098 4.242 4.340 0.001 0.000 0.208 521 L C 2.612 179.430 176.870 -0.087 0.000 1.085 521 L CA 1.112 55.881 54.840 -0.118 0.000 0.755 521 L CB -0.387 41.590 42.059 -0.137 0.000 0.904 521 L HN 0.235 nan 8.230 nan 0.000 0.435 522 M N -0.466 119.087 119.600 -0.078 0.000 2.229 522 M HA -0.193 4.288 4.480 0.001 0.000 0.264 522 M C 1.972 178.254 176.300 -0.031 0.000 1.063 522 M CA 1.483 56.755 55.300 -0.047 0.000 1.114 522 M CB -0.548 32.034 32.600 -0.030 0.000 1.387 522 M HN 0.261 nan 8.290 nan 0.000 0.420 523 N N 0.736 119.417 118.700 -0.032 0.000 2.223 523 N HA -0.170 4.570 4.740 0.001 0.000 0.185 523 N C 1.359 176.857 175.510 -0.021 0.000 1.016 523 N CA 1.407 54.449 53.050 -0.013 0.000 0.863 523 N CB -0.023 38.458 38.487 -0.009 0.000 0.983 523 N HN 0.404 nan 8.380 nan 0.000 0.429 524 Q N -1.505 118.272 119.800 -0.038 0.000 2.444 524 Q HA 0.198 4.539 4.340 0.001 0.000 0.206 524 Q C 0.584 176.564 176.000 -0.033 0.000 0.948 524 Q CA 0.495 56.276 55.803 -0.036 0.000 0.946 524 Q CB 0.330 29.039 28.738 -0.048 0.000 1.027 524 Q HN 0.542 nan 8.270 nan 0.000 0.513 525 G N 0.929 109.710 108.800 -0.032 0.000 2.201 525 G HA2 -0.236 3.724 3.960 0.001 0.000 0.212 525 G HA3 -0.236 3.724 3.960 0.001 0.000 0.212 525 G C 0.076 174.954 174.900 -0.037 0.000 0.994 525 G CA -0.474 44.609 45.100 -0.029 0.000 0.644 525 G HN 0.184 nan 8.290 nan 0.000 0.508 526 R N 1.913 122.385 120.500 -0.048 0.000 2.643 526 R HA 0.499 4.840 4.340 0.001 0.000 0.270 526 R C 1.494 177.764 176.300 -0.051 0.000 1.061 526 R CA 0.828 56.893 56.100 -0.057 0.000 1.107 526 R CB 0.407 30.661 30.300 -0.077 0.000 0.999 526 R HN 0.406 nan 8.270 nan 0.000 0.460 527 T N 0.801 115.324 114.554 -0.052 0.000 2.813 527 T HA 0.135 4.486 4.350 0.001 0.000 0.297 527 T C -1.760 172.912 174.700 -0.047 0.000 1.036 527 T CA -1.472 60.601 62.100 -0.045 0.000 1.044 527 T CB 0.929 69.768 68.868 -0.050 0.000 0.993 527 T HN 0.338 nan 8.240 nan 0.000 0.535 528 P HA -0.159 nan 4.420 nan 0.000 0.215 528 P C 1.921 179.203 177.300 -0.030 0.000 1.153 528 P CA 0.869 63.955 63.100 -0.024 0.000 0.853 528 P CB 0.006 31.710 31.700 0.006 0.000 0.788 529 Q N -0.038 119.744 119.800 -0.030 0.000 2.050 529 Q HA -0.263 4.078 4.340 0.001 0.000 0.202 529 Q C 2.214 178.185 176.000 -0.048 0.000 0.980 529 Q CA 1.921 57.722 55.803 -0.004 0.000 0.840 529 Q CB -0.612 28.130 28.738 0.005 0.000 0.898 529 Q HN 0.110 nan 8.270 nan 0.000 0.424 530 Q N 0.153 119.905 119.800 -0.080 0.000 2.124 530 Q HA -0.047 4.294 4.340 0.001 0.000 0.202 530 Q C 1.811 177.723 176.000 -0.147 0.000 0.977 530 Q CA 2.044 57.770 55.803 -0.128 0.000 0.850 530 Q CB -0.600 28.078 28.738 -0.101 0.000 0.901 530 Q HN 0.408 nan 8.270 nan 0.000 0.429 531 A N -0.586 122.163 122.820 -0.118 0.000 1.877 531 A HA -0.201 4.119 4.320 0.001 0.000 0.216 531 A C 2.458 179.935 177.584 -0.179 0.000 1.186 531 A CA 1.558 53.511 52.037 -0.141 0.000 0.620 531 A CB -1.149 17.780 19.000 -0.119 0.000 0.822 531 A HN 0.587 nan 8.150 nan 0.000 0.443 532 C N -0.844 118.382 119.300 -0.124 0.000 2.429 532 C HA -0.054 4.407 4.460 0.001 0.000 0.277 532 C C 2.689 177.655 174.990 -0.040 0.000 1.262 532 C CA 1.291 60.270 59.018 -0.064 0.000 1.733 532 C CB -1.017 26.789 27.740 0.109 0.000 2.010 532 C HN 0.746 nan 8.230 nan 0.000 0.483 533 K N 1.115 121.386 120.400 -0.215 0.000 2.009 533 K HA -0.215 4.106 4.320 0.001 0.000 0.210 533 K C 1.926 178.321 176.600 -0.342 0.000 1.049 533 K CA 1.795 57.685 56.287 -0.662 0.000 0.929 533 K CB -0.234 31.692 32.500 -0.957 0.000 0.714 533 K HN 0.544 nan 8.250 nan 0.000 0.440 534 E N -0.253 119.800 120.200 -0.246 0.000 2.110 534 E HA -0.195 4.156 4.350 0.001 0.000 0.193 534 E C 1.940 178.471 176.600 -0.115 0.000 0.988 534 E CA 0.981 57.284 56.400 -0.162 0.000 0.804 534 E CB -0.108 29.504 29.700 -0.147 0.000 0.745 534 E HN 0.464 nan 8.360 nan 0.000 0.458 535 A N 0.859 123.584 122.820 -0.158 0.000 1.930 535 A HA -0.117 4.203 4.320 0.001 0.000 0.217 535 A C 2.467 180.100 177.584 0.080 0.000 1.175 535 A CA 0.938 52.870 52.037 -0.175 0.000 0.627 535 A CB -0.481 18.149 19.000 -0.617 0.000 0.815 535 A HN 0.109 nan 8.150 nan 0.000 0.443 536 V N 0.103 120.134 119.914 0.196 0.000 2.358 536 V HA -0.253 3.868 4.120 0.001 0.000 0.246 536 V C 2.375 178.574 176.094 0.175 0.000 1.047 536 V CA 2.274 64.758 62.300 0.307 0.000 1.035 536 V CB -0.757 31.321 31.823 0.425 0.000 0.658 536 V HN 0.647 nan 8.190 nan 0.000 0.452 537 E N -0.347 119.907 120.200 0.089 0.000 2.153 537 E HA -0.252 4.098 4.350 0.001 0.000 0.194 537 E C 2.368 178.993 176.600 0.042 0.000 0.988 537 E CA 1.076 57.507 56.400 0.052 0.000 0.811 537 E CB -0.138 29.556 29.700 -0.011 0.000 0.746 537 E HN 0.403 nan 8.360 nan 0.000 0.466 538 R N 0.730 121.249 120.500 0.032 0.000 2.092 538 R HA -0.072 4.269 4.340 0.001 0.000 0.231 538 R C 2.126 178.457 176.300 0.052 0.000 1.119 538 R CA 0.969 57.084 56.100 0.025 0.000 0.970 538 R CB -0.069 30.233 30.300 0.004 0.000 0.864 538 R HN 0.142 nan 8.270 nan 0.000 0.440 539 I N -0.310 120.313 120.570 0.089 0.000 2.252 539 I HA -0.244 3.927 4.170 0.001 0.000 0.245 539 I C 1.969 178.128 176.117 0.071 0.000 1.102 539 I CA 0.888 62.244 61.300 0.093 0.000 1.385 539 I CB -0.136 37.943 38.000 0.132 0.000 1.064 539 I HN 0.035 nan 8.210 nan 0.000 0.414 540 V N 1.136 121.097 119.914 0.078 0.000 2.287 540 V HA -0.346 3.774 4.120 0.001 0.000 0.248 540 V C 2.540 178.661 176.094 0.046 0.000 1.053 540 V CA 2.091 64.430 62.300 0.066 0.000 1.027 540 V CB -0.726 31.144 31.823 0.078 0.000 0.646 540 V HN 0.428 nan 8.190 nan 0.000 0.447 541 K N -0.055 120.368 120.400 0.039 0.000 2.032 541 K HA -0.170 4.151 4.320 0.001 0.000 0.209 541 K C 2.091 178.705 176.600 0.024 0.000 1.048 541 K CA 1.879 58.182 56.287 0.026 0.000 0.927 541 K CB -0.256 32.255 32.500 0.018 0.000 0.712 541 K HN 0.429 nan 8.250 nan 0.000 0.441 542 I N 0.576 121.162 120.570 0.027 0.000 2.315 542 I HA -0.248 3.923 4.170 0.001 0.000 0.248 542 I C 2.202 178.332 176.117 0.022 0.000 1.117 542 I CA 0.711 62.025 61.300 0.024 0.000 1.404 542 I CB -0.117 37.900 38.000 0.029 0.000 1.071 542 I HN 0.013 nan 8.210 nan 0.000 0.419 543 V N 1.456 121.385 119.914 0.025 0.000 2.332 543 V HA -0.329 3.792 4.120 0.001 0.000 0.248 543 V C 2.363 178.467 176.094 0.016 0.000 1.055 543 V CA 2.337 64.648 62.300 0.018 0.000 1.038 543 V CB -0.900 30.934 31.823 0.019 0.000 0.651 543 V HN 0.586 nan 8.190 nan 0.000 0.450 544 N N 0.528 119.240 118.700 0.020 0.000 2.084 544 N HA -0.215 4.526 4.740 0.001 0.000 0.190 544 N C 2.056 177.574 175.510 0.014 0.000 1.030 544 N CA 1.685 54.745 53.050 0.017 0.000 0.849 544 N CB -0.113 38.386 38.487 0.019 0.000 1.012 544 N HN 0.428 nan 8.380 nan 0.000 0.423 545 R N 0.180 120.688 120.500 0.014 0.000 2.152 545 R HA 0.043 4.384 4.340 0.001 0.000 0.232 545 R C 1.834 178.141 176.300 0.011 0.000 1.117 545 R CA 0.945 57.052 56.100 0.012 0.000 0.981 545 R CB -0.015 30.292 30.300 0.011 0.000 0.870 545 R HN 0.289 nan 8.270 nan 0.000 0.451 546 R N -0.338 120.169 120.500 0.012 0.000 2.310 546 R HA 0.094 4.435 4.340 0.001 0.000 0.202 546 R C 0.688 176.994 176.300 0.009 0.000 0.933 546 R CA 0.512 56.618 56.100 0.011 0.000 1.054 546 R CB 0.605 30.912 30.300 0.011 0.000 0.985 546 R HN 0.308 nan 8.270 nan 0.000 0.489 547 G N 2.052 110.857 108.800 0.009 0.000 2.221 547 G HA2 -0.264 3.697 3.960 0.001 0.000 0.265 547 G HA3 -0.264 3.697 3.960 0.001 0.000 0.265 547 G C -0.139 174.765 174.900 0.007 0.000 1.041 547 G CA 0.298 45.403 45.100 0.009 0.000 0.807 547 G HN 0.090 nan 8.290 nan 0.000 0.502 548 K N -0.274 120.129 120.400 0.005 0.000 2.168 548 K HA 0.456 4.777 4.320 0.001 0.000 0.239 548 K C -0.090 176.510 176.600 -0.000 0.000 0.999 548 K CA -1.201 55.085 56.287 -0.001 0.000 0.900 548 K CB 0.726 33.220 32.500 -0.009 0.000 1.111 548 K HN 0.136 nan 8.250 nan 0.000 0.452 549 N N 1.727 120.423 118.700 -0.007 0.000 2.425 549 N HA 0.063 4.803 4.740 0.001 0.000 0.268 549 N C 0.665 176.171 175.510 -0.006 0.000 0.991 549 N CA -0.224 52.825 53.050 -0.001 0.000 0.931 549 N CB 0.945 39.432 38.487 -0.000 0.000 1.130 549 N HN 0.367 nan 8.380 nan 0.000 0.493 550 L N 4.366 125.594 121.223 0.009 0.000 2.261 550 L HA -0.094 4.247 4.340 0.001 0.000 0.216 550 L C 1.963 178.843 176.870 0.015 0.000 1.114 550 L CA 1.646 56.495 54.840 0.016 0.000 0.777 550 L CB -0.285 41.797 42.059 0.039 0.000 0.910 550 L HN 0.527 nan 8.230 nan 0.000 0.440 551 K N -0.195 120.214 120.400 0.015 0.000 2.209 551 K HA -0.129 4.192 4.320 0.001 0.000 0.204 551 K C 1.362 177.965 176.600 0.006 0.000 1.048 551 K CA 1.349 57.647 56.287 0.018 0.000 0.940 551 K CB -0.233 32.277 32.500 0.017 0.000 0.729 551 K HN 0.416 nan 8.250 nan 0.000 0.451 552 D N -0.154 120.229 120.400 -0.028 0.000 2.340 552 D HA 0.035 4.676 4.640 0.001 0.000 0.220 552 D C 0.115 176.300 176.300 -0.192 0.000 1.039 552 D CA 0.410 54.364 54.000 -0.076 0.000 0.866 552 D CB 0.406 41.148 40.800 -0.097 0.000 0.913 552 D HN 0.210 nan 8.370 nan 0.000 0.523 553 I N 0.910 121.415 120.570 -0.108 0.000 2.509 553 I HA 0.275 4.445 4.170 0.001 0.000 0.293 553 I C -0.446 175.756 176.117 0.141 0.000 1.020 553 I CA -0.791 60.448 61.300 -0.101 0.000 1.088 553 I CB 2.112 40.063 38.000 -0.081 0.000 1.267 553 I HN -0.286 nan 8.210 nan 0.000 0.430 554 Q N 5.415 125.450 119.800 0.391 0.000 2.285 554 Q HA 0.661 5.002 4.340 0.001 0.000 0.269 554 Q C -2.077 173.968 176.000 0.075 0.000 1.030 554 Q CA -0.459 55.456 55.803 0.187 0.000 0.788 554 Q CB 2.235 31.080 28.738 0.178 0.000 1.266 554 Q HN 0.486 nan 8.270 nan 0.000 0.438 555 V N 2.413 122.271 119.914 -0.092 0.000 2.808 555 V HA 0.962 5.083 4.120 0.001 0.000 0.308 555 V C -0.309 175.470 176.094 -0.526 0.000 1.099 555 V CA -0.302 61.819 62.300 -0.299 0.000 0.920 555 V CB 2.372 34.016 31.823 -0.298 0.000 1.014 555 V HN 0.816 nan 8.190 nan 0.000 0.425 556 G N 2.322 110.621 108.800 -0.835 0.000 2.591 556 G HA2 0.787 4.747 3.960 0.001 0.000 0.306 556 G HA3 0.787 4.747 3.960 0.001 0.000 0.306 556 G C -1.694 172.693 174.900 -0.855 0.000 1.334 556 G CA -0.433 44.009 45.100 -1.098 0.000 0.981 556 G HN 0.374 nan 8.290 nan 0.000 0.491 557 F N 0.898 120.692 119.950 -0.261 0.000 2.532 557 F HA 0.656 5.183 4.527 0.001 0.000 0.321 557 F C 0.512 176.264 175.800 -0.079 0.000 1.089 557 F CA -0.947 56.986 58.000 -0.112 0.000 0.926 557 F CB 2.491 41.464 39.000 -0.044 0.000 1.168 557 F HN 0.480 nan 8.300 nan 0.000 0.459 558 I N 0.596 121.247 120.570 0.134 0.000 2.608 558 I HA 1.004 5.175 4.170 0.001 0.000 0.295 558 I C -1.141 174.993 176.117 0.028 0.000 1.049 558 I CA -0.847 60.432 61.300 -0.036 0.000 1.063 558 I CB 2.033 39.968 38.000 -0.108 0.000 1.248 558 I HN 0.623 nan 8.210 nan 0.000 0.424 559 A N 4.934 127.753 122.820 -0.002 0.000 2.556 559 A HA 0.923 5.244 4.320 0.001 0.000 0.294 559 A C -1.836 175.789 177.584 0.069 0.000 1.091 559 A CA -0.612 51.446 52.037 0.035 0.000 0.704 559 A CB 2.133 21.143 19.000 0.016 0.000 1.300 559 A HN 0.761 nan 8.150 nan 0.000 0.406 560 L N 1.518 122.783 121.223 0.070 0.000 2.455 560 L HA 0.609 4.950 4.340 0.001 0.000 0.264 560 L C -0.746 176.163 176.870 0.064 0.000 0.968 560 L CA -0.313 54.586 54.840 0.099 0.000 0.827 560 L CB 2.152 44.268 42.059 0.095 0.000 1.317 560 L HN 0.997 nan 8.230 nan 0.000 0.407 561 N N 2.029 120.768 118.700 0.066 0.000 2.563 561 N HA 0.335 5.075 4.740 0.001 0.000 0.288 561 N C 0.378 175.916 175.510 0.046 0.000 1.246 561 N CA -0.673 52.402 53.050 0.042 0.000 0.946 561 N CB 0.553 39.057 38.487 0.028 0.000 1.213 561 N HN 0.454 nan 8.380 nan 0.000 0.578 562 K N -0.271 120.149 120.400 0.034 0.000 2.280 562 K HA 0.009 4.330 4.320 0.001 0.000 0.202 562 K C 0.661 177.285 176.600 0.040 0.000 1.047 562 K CA 1.414 57.721 56.287 0.033 0.000 0.942 562 K CB -0.063 32.453 32.500 0.027 0.000 0.739 562 K HN 0.580 nan 8.250 nan 0.000 0.457 563 K N -1.339 119.086 120.400 0.043 0.000 2.444 563 K HA 0.153 4.474 4.320 0.001 0.000 0.193 563 K C 0.634 177.276 176.600 0.069 0.000 1.024 563 K CA 0.513 56.828 56.287 0.047 0.000 1.077 563 K CB 0.470 32.992 32.500 0.036 0.000 0.833 563 K HN 0.337 nan 8.250 nan 0.000 0.517 564 G N 1.889 110.741 108.800 0.087 0.000 2.159 564 G HA2 -0.276 3.684 3.960 0.001 0.000 0.256 564 G HA3 -0.276 3.684 3.960 0.001 0.000 0.256 564 G C -0.347 174.662 174.900 0.182 0.000 0.977 564 G CA -0.082 45.097 45.100 0.132 0.000 0.652 564 G HN 0.391 nan 8.290 nan 0.000 0.531 565 E N -0.428 119.845 120.200 0.121 0.000 2.373 565 E HA 0.568 4.918 4.350 0.001 0.000 0.263 565 E C 0.133 176.822 176.600 0.148 0.000 1.073 565 E CA -0.124 56.322 56.400 0.076 0.000 0.894 565 E CB 0.557 30.257 29.700 0.001 0.000 1.008 565 E HN 0.691 nan 8.360 nan 0.000 0.420 566 Y N -1.286 119.041 120.300 0.046 0.000 2.644 566 Y HA 0.825 5.375 4.550 0.000 0.000 0.338 566 Y C -0.191 175.718 175.900 0.014 0.000 1.119 566 Y CA -0.995 57.123 58.100 0.030 0.000 1.060 566 Y CB 1.538 40.037 38.460 0.064 0.000 1.294 566 Y HN 0.571 nan 8.280 nan 0.000 0.472 567 G N -0.230 108.656 108.800 0.144 0.000 2.550 567 G HA2 0.796 4.757 3.960 0.001 0.000 0.293 567 G HA3 0.796 4.757 3.960 0.001 0.000 0.293 567 G C -2.116 172.720 174.900 -0.107 0.000 1.402 567 G CA -0.427 44.688 45.100 0.025 0.000 0.784 567 G HN 1.565 nan 8.290 nan 0.000 0.482 568 A N -1.188 121.604 122.820 -0.047 0.000 2.586 568 A HA 0.871 5.191 4.320 0.001 0.000 0.291 568 A C -2.156 175.579 177.584 0.253 0.000 1.062 568 A CA -0.556 51.462 52.037 -0.031 0.000 0.666 568 A CB 1.482 20.227 19.000 -0.425 0.000 1.281 568 A HN 2.021 nan 8.150 nan 0.000 0.421 569 Y N -1.070 119.300 120.300 0.117 0.000 2.604 569 Y HA 0.524 5.075 4.550 0.002 0.000 0.331 569 Y C -0.320 175.638 175.900 0.097 0.000 1.158 569 Y CA -0.156 58.028 58.100 0.141 0.000 1.056 569 Y CB 1.766 40.291 38.460 0.108 0.000 1.330 569 Y HN 1.636 nan 8.280 nan 0.000 0.457 570 C N 2.209 121.454 119.300 -0.091 0.000 3.323 570 C HA 0.610 5.070 4.460 0.001 0.000 0.324 570 C C 0.865 175.853 174.990 -0.004 0.000 1.428 570 C CA -0.878 58.078 59.018 -0.102 0.000 1.368 570 C CB 0.716 28.334 27.740 -0.204 0.000 1.731 570 C HN 0.939 nan 8.230 nan 0.000 0.455 571 I N 0.536 121.114 120.570 0.013 0.000 2.277 571 I HA -0.043 4.128 4.170 0.001 0.000 0.243 571 I C 1.076 177.265 176.117 0.121 0.000 1.094 571 I CA 1.347 62.701 61.300 0.091 0.000 1.393 571 I CB -0.217 37.824 38.000 0.068 0.000 1.078 571 I HN 0.684 nan 8.210 nan 0.000 0.417 572 Q N 0.682 120.515 119.800 0.055 0.000 2.342 572 Q HA 0.249 4.590 4.340 0.001 0.000 0.267 572 Q C -1.007 174.879 176.000 -0.191 0.000 1.038 572 Q CA -0.835 54.955 55.803 -0.022 0.000 0.832 572 Q CB 2.383 31.117 28.738 -0.007 0.000 1.323 572 Q HN 0.027 nan 8.270 nan 0.000 0.448 573 D N -0.334 119.644 120.400 -0.703 0.000 2.364 573 D HA 0.188 4.829 4.640 0.001 0.000 0.236 573 D C 0.969 177.090 176.300 -0.299 0.000 1.221 573 D CA 2.224 55.666 54.000 -0.932 0.000 0.891 573 D CB 0.416 40.313 40.800 -1.506 0.000 1.190 573 D HN 0.708 nan 8.370 nan 0.000 0.449 574 G N 0.800 109.504 108.800 -0.161 0.000 2.195 574 G HA2 -0.237 3.724 3.960 0.001 0.000 0.224 574 G HA3 -0.237 3.724 3.960 0.001 0.000 0.224 574 G C 0.163 175.148 174.900 0.141 0.000 0.990 574 G CA 0.059 45.160 45.100 0.002 0.000 0.639 574 G HN 0.495 nan 8.290 nan 0.000 0.514 575 F N 2.979 122.880 119.950 -0.082 0.000 2.404 575 F HA 0.726 5.254 4.527 0.001 0.000 0.345 575 F C -0.142 175.534 175.800 -0.206 0.000 1.110 575 F CA -1.313 56.514 58.000 -0.288 0.000 1.130 575 F CB 0.772 39.505 39.000 -0.446 0.000 1.129 575 F HN 0.061 nan 8.300 nan 0.000 0.500 576 N N 5.451 123.491 118.700 -1.099 0.000 2.469 576 N HA 0.536 5.277 4.740 0.001 0.000 0.286 576 N C -1.517 173.310 175.510 -1.138 0.000 1.275 576 N CA -0.310 52.228 53.050 -0.854 0.000 0.790 576 N CB 2.182 40.403 38.487 -0.444 0.000 1.446 576 N HN 0.578 nan 8.380 nan 0.000 0.501 577 F N -1.739 117.782 119.950 -0.714 0.000 2.626 577 F HA 0.871 5.399 4.527 0.002 0.000 0.311 577 F C -1.016 174.640 175.800 -0.239 0.000 1.088 577 F CA -1.350 56.371 58.000 -0.465 0.000 0.949 577 F CB 1.096 39.916 39.000 -0.301 0.000 1.322 577 F HN 0.429 nan 8.300 nan 0.000 0.461 578 A N 1.939 124.692 122.820 -0.112 0.000 2.305 578 A HA 0.756 5.077 4.320 0.001 0.000 0.322 578 A C -1.508 176.039 177.584 -0.062 0.000 1.187 578 A CA -0.912 51.027 52.037 -0.164 0.000 0.825 578 A CB 1.477 20.443 19.000 -0.056 0.000 1.164 578 A HN 1.032 nan 8.150 nan 0.000 0.498 579 V N 3.746 123.549 119.914 -0.185 0.000 2.531 579 V HA 0.483 4.604 4.120 0.001 0.000 0.301 579 V C -1.396 174.586 176.094 -0.186 0.000 1.034 579 V CA -0.498 61.689 62.300 -0.188 0.000 0.865 579 V CB 1.696 33.274 31.823 -0.408 0.000 0.995 579 V HN 0.988 nan 8.190 nan 0.000 0.424 580 H N 5.067 123.994 119.070 -0.238 0.000 2.589 580 H HA 0.660 5.218 4.556 0.002 0.000 0.335 580 H C -1.026 174.036 175.328 -0.444 0.000 1.019 580 H CA -0.619 55.197 56.048 -0.387 0.000 1.213 580 H CB 1.794 31.322 29.762 -0.390 0.000 1.472 580 H HN 0.932 nan 8.280 nan 0.000 0.508 581 D N 1.274 121.569 120.400 -0.174 0.000 2.781 581 D HA 0.091 4.732 4.640 0.001 0.000 0.295 581 D C 0.741 176.960 176.300 -0.135 0.000 1.143 581 D CA -0.600 53.353 54.000 -0.078 0.000 1.076 581 D CB 0.665 41.512 40.800 0.079 0.000 1.444 581 D HN 0.377 nan 8.370 nan 0.000 0.567 582 Q N -0.806 119.124 119.800 0.216 0.000 2.364 582 Q HA -0.074 4.267 4.340 0.001 0.000 0.209 582 Q C 1.185 177.246 176.000 0.101 0.000 0.977 582 Q CA 1.040 57.005 55.803 0.271 0.000 0.885 582 Q CB -0.053 28.852 28.738 0.277 0.000 0.941 582 Q HN 0.366 nan 8.270 nan 0.000 0.464 583 K N -0.538 119.873 120.400 0.019 0.000 2.361 583 K HA 0.100 4.421 4.320 0.001 0.000 0.196 583 K C 0.612 177.147 176.600 -0.109 0.000 1.039 583 K CA 0.517 56.792 56.287 -0.020 0.000 1.001 583 K CB 0.723 33.219 32.500 -0.007 0.000 0.795 583 K HN 0.226 nan 8.250 nan 0.000 0.495 584 G N 0.858 109.516 108.800 -0.236 0.000 2.359 584 G HA2 -0.124 3.836 3.960 0.001 0.000 0.303 584 G HA3 -0.124 3.836 3.960 0.001 0.000 0.303 584 G C -1.959 172.480 174.900 -0.770 0.000 1.293 584 G CA -1.013 43.821 45.100 -0.443 0.000 0.964 584 G HN 0.078 nan 8.290 nan 0.000 0.531 585 N N 0.266 118.436 118.700 -0.883 0.000 2.400 585 N HA 0.739 5.480 4.740 0.001 0.000 0.288 585 N C 0.025 175.297 175.510 -0.397 0.000 1.024 585 N CA -0.608 51.960 53.050 -0.803 0.000 0.894 585 N CB 0.840 38.824 38.487 -0.840 0.000 1.173 585 N HN 0.797 nan 8.380 nan 0.000 0.487 586 R N 1.682 121.996 120.500 -0.310 0.000 2.698 586 R HA 0.539 4.879 4.340 0.001 0.000 0.275 586 R C -1.480 174.654 176.300 -0.277 0.000 1.001 586 R CA -1.073 54.880 56.100 -0.245 0.000 0.896 586 R CB 1.040 31.219 30.300 -0.202 0.000 1.218 586 R HN 0.297 nan 8.270 nan 0.000 0.462 587 L N 1.630 122.700 121.223 -0.255 0.000 2.265 587 L HA 0.392 4.733 4.340 0.001 0.000 0.288 587 L C -0.663 175.977 176.870 -0.383 0.000 1.058 587 L CA 0.347 54.998 54.840 -0.316 0.000 0.809 587 L CB 0.973 42.904 42.059 -0.213 0.000 1.179 587 L HN 0.691 nan 8.230 nan 0.000 0.429 588 E N 2.334 122.143 120.200 -0.652 0.000 2.299 588 E HA 0.601 4.952 4.350 0.001 0.000 0.265 588 E C -1.085 175.183 176.600 -0.554 0.000 0.911 588 E CA -0.844 55.193 56.400 -0.604 0.000 0.789 588 E CB 1.878 31.180 29.700 -0.664 0.000 1.246 588 E HN 0.533 nan 8.360 nan 0.000 0.427 589 T N 1.845 116.279 114.554 -0.200 0.000 2.815 589 T HA 0.402 4.753 4.350 0.001 0.000 0.289 589 T C -2.199 172.587 174.700 0.143 0.000 1.000 589 T CA -1.437 60.636 62.100 -0.045 0.000 0.958 589 T CB 1.082 69.935 68.868 -0.025 0.000 0.944 589 T HN 0.282 nan 8.240 nan 0.000 0.442 590 P HA 0.435 nan 4.420 nan 0.000 0.282 590 P C 0.488 177.870 177.300 0.135 0.000 1.287 590 P CA -0.383 62.883 63.100 0.277 0.000 0.792 590 P CB 0.610 32.517 31.700 0.346 0.000 1.163 591 G N -0.717 108.074 108.800 -0.015 0.000 2.599 591 G HA2 0.523 4.484 3.960 0.001 0.000 0.264 591 G HA3 0.523 4.484 3.960 0.001 0.000 0.264 591 G C -0.858 173.625 174.900 -0.695 0.000 1.200 591 G CA -0.580 44.359 45.100 -0.268 0.000 0.896 591 G HN 0.526 nan 8.290 nan 0.000 0.536 592 F N -2.495 117.108 119.950 -0.578 0.000 2.599 592 F HA 0.714 5.240 4.527 -0.002 0.000 0.311 592 F C 0.724 176.408 175.800 -0.192 0.000 1.076 592 F CA -0.950 56.756 58.000 -0.491 0.000 0.937 592 F CB 1.491 40.378 39.000 -0.189 0.000 1.282 592 F HN 0.576 nan 8.300 nan 0.000 0.460 593 A N 1.282 124.178 122.820 0.127 0.000 1.898 593 A HA 0.097 4.418 4.320 0.001 0.000 0.214 593 A C 0.868 178.565 177.584 0.188 0.000 1.183 593 A CA 0.707 52.872 52.037 0.213 0.000 0.622 593 A CB -0.416 18.744 19.000 0.266 0.000 0.824 593 A HN 0.661 nan 8.150 nan 0.000 0.444 594 L N 1.796 123.180 121.223 0.269 0.000 2.454 594 L HA 0.229 4.569 4.340 0.001 0.000 0.284 594 L C -0.004 177.065 176.870 0.332 0.000 1.139 594 L CA 0.332 55.313 54.840 0.235 0.000 0.911 594 L CB -0.771 41.390 42.059 0.170 0.000 1.262 594 L HN 0.247 nan 8.230 nan 0.000 0.453 595 K N 0.000 120.528 120.400 0.214 0.000 2.780 595 K HA 0.000 4.321 4.320 0.001 0.000 0.191 595 K CA 0.000 56.414 56.287 0.212 0.000 0.838 595 K CB 0.000 32.544 32.500 0.073 0.000 1.064 595 K HN 0.000 nan 8.250 nan 0.000 0.543