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 1qkt_1_A DATA FIRST_RESID 304 DATA SEQUENCE NSLALSLTAD QMVSALLDAE PPILYSEYDP TRPFSEASMM GLLTNLADRE DATA SEQUENCE LVHMINWAKR VPGFVDLTLH DQVHLLESAW LEILMIGLVW RSMEHPGKLL DATA SEQUENCE FAPNLLLDRN QGKSVEGMVE IFDMLLATSS RFRMMNLQGE EFVCLKSIIL DATA SEQUENCE LNSGVYTFLS STLKSLEEKD HIHRVLDKIT DTLIHLMAKA GLTLQQQHQR DATA SEQUENCE LAQLLLILSH IRHMSNKGME HLYSMKSKNV VPLYDLLLEM LDAHRLHA 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 304 N HA 0.000 nan 4.740 nan 0.000 0.220 304 N C 0.000 175.511 175.510 0.001 0.000 1.280 304 N CA 0.000 53.054 53.050 0.006 0.000 0.885 304 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 305 S N 1.187 116.896 115.700 0.016 0.000 2.615 305 S HA 0.433 4.903 4.470 -0.000 0.000 0.269 305 S C -0.679 173.932 174.600 0.017 0.000 1.161 305 S CA -0.896 57.310 58.200 0.011 0.000 0.817 305 S CB 1.234 64.441 63.200 0.012 0.000 1.131 305 S HN 0.276 nan 8.310 nan 0.000 0.467 306 L N 1.706 122.935 121.223 0.009 0.000 2.436 306 L HA 0.694 5.034 4.340 -0.000 0.000 0.244 306 L C 0.565 177.444 176.870 0.016 0.000 1.396 306 L CA 1.251 56.095 54.840 0.007 0.000 1.217 306 L CB -1.115 40.944 42.059 0.001 0.000 1.420 306 L HN 1.049 nan 8.230 nan 0.000 0.434 307 A N 1.809 124.642 122.820 0.022 0.000 1.544 307 A HA 0.146 4.466 4.320 -0.000 0.000 0.206 307 A C 0.978 178.567 177.584 0.008 0.000 1.895 307 A CA 0.242 52.291 52.037 0.021 0.000 1.585 307 A CB -0.406 18.633 19.000 0.065 0.000 1.485 307 A HN 0.356 nan 8.150 nan 0.000 0.342 308 L N 1.885 123.124 121.223 0.027 0.000 2.492 308 L HA 0.175 4.515 4.340 -0.000 0.000 0.223 308 L C 2.132 179.003 176.870 0.001 0.000 1.132 308 L CA 1.938 56.785 54.840 0.011 0.000 0.850 308 L CB -0.266 41.814 42.059 0.034 0.000 0.966 308 L HN 0.382 nan 8.230 nan 0.000 0.454 309 S N -0.764 114.937 115.700 0.002 0.000 2.406 309 S HA 0.128 4.598 4.470 -0.000 0.000 0.224 309 S C 0.965 175.556 174.600 -0.015 0.000 1.030 309 S CA -0.037 58.160 58.200 -0.005 0.000 0.958 309 S CB -0.263 62.935 63.200 -0.003 0.000 0.811 309 S HN 0.213 nan 8.310 nan 0.000 0.489 310 L N 2.801 124.013 121.223 -0.018 0.000 2.536 310 L HA 0.048 4.388 4.340 -0.000 0.000 0.294 310 L C 0.982 177.825 176.870 -0.044 0.000 1.257 310 L CA -0.127 54.696 54.840 -0.029 0.000 0.850 310 L CB -0.333 41.709 42.059 -0.028 0.000 1.105 310 L HN 0.255 nan 8.230 nan 0.000 0.517 311 T N -1.143 113.377 114.554 -0.057 0.000 2.934 311 T HA 0.516 4.866 4.350 -0.000 0.000 0.283 311 T C 1.085 175.709 174.700 -0.127 0.000 1.005 311 T CA -0.335 61.709 62.100 -0.094 0.000 1.041 311 T CB 1.787 70.599 68.868 -0.092 0.000 1.042 311 T HN 0.637 nan 8.240 nan 0.000 0.505 312 A N 1.587 124.273 122.820 -0.223 0.000 1.881 312 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 312 A C 1.991 179.489 177.584 -0.144 0.000 1.215 312 A CA 2.280 54.160 52.037 -0.261 0.000 0.648 312 A CB -1.290 17.299 19.000 -0.685 0.000 0.832 312 A HN 0.960 nan 8.150 nan 0.000 0.455 313 D N -0.822 119.492 120.400 -0.143 0.000 2.218 313 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 313 D C 2.109 178.399 176.300 -0.018 0.000 0.976 313 D CA 1.474 55.463 54.000 -0.019 0.000 0.853 313 D CB -0.341 40.469 40.800 0.016 0.000 0.939 313 D HN 0.700 nan 8.370 nan 0.000 0.481 314 Q N -0.256 119.521 119.800 -0.039 0.000 2.123 314 Q HA -0.093 4.247 4.340 -0.000 0.000 0.199 314 Q C 2.117 178.104 176.000 -0.023 0.000 0.966 314 Q CA 0.807 56.595 55.803 -0.025 0.000 0.845 314 Q CB -0.058 28.662 28.738 -0.029 0.000 0.907 314 Q HN 0.154 nan 8.270 nan 0.000 0.439 315 M N 0.183 119.763 119.600 -0.033 0.000 2.099 315 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 315 M C 1.918 178.207 176.300 -0.019 0.000 1.067 315 M CA 1.429 56.711 55.300 -0.030 0.000 1.124 315 M CB -0.265 32.313 32.600 -0.036 0.000 1.353 315 M HN -0.013 nan 8.290 nan 0.000 0.410 316 V N -0.210 119.699 119.914 -0.009 0.000 2.231 316 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 316 V C 2.344 178.441 176.094 0.006 0.000 1.054 316 V CA 2.303 64.605 62.300 0.003 0.000 1.015 316 V CB -1.392 30.446 31.823 0.025 0.000 0.638 316 V HN 0.581 nan 8.190 nan 0.000 0.444 317 S N 0.070 115.776 115.700 0.010 0.000 2.374 317 S HA -0.250 4.220 4.470 -0.000 0.000 0.227 317 S C 2.197 176.805 174.600 0.012 0.000 1.037 317 S CA 1.585 59.793 58.200 0.014 0.000 1.024 317 S CB -0.654 62.554 63.200 0.013 0.000 0.861 317 S HN 0.681 nan 8.310 nan 0.000 0.456 318 A N 1.652 124.473 122.820 0.001 0.000 1.865 318 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 318 A C 2.166 179.752 177.584 0.003 0.000 1.191 318 A CA 1.458 53.493 52.037 -0.005 0.000 0.623 318 A CB -0.907 18.080 19.000 -0.021 0.000 0.826 318 A HN 0.454 nan 8.150 nan 0.000 0.444 319 L N -0.796 120.427 121.223 0.000 0.000 2.042 319 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 319 L C 2.643 179.548 176.870 0.059 0.000 1.076 319 L CA 1.169 56.025 54.840 0.026 0.000 0.749 319 L CB -0.598 41.461 42.059 0.000 0.000 0.893 319 L HN 0.378 nan 8.230 nan 0.000 0.432 320 L N -0.541 120.703 121.223 0.034 0.000 2.056 320 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 320 L C 2.204 179.113 176.870 0.064 0.000 1.078 320 L CA 1.114 55.980 54.840 0.044 0.000 0.749 320 L CB -0.554 41.526 42.059 0.035 0.000 0.901 320 L HN 0.290 nan 8.230 nan 0.000 0.433 321 D N 0.067 120.500 120.400 0.055 0.000 2.264 321 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 321 D C 1.993 178.341 176.300 0.080 0.000 0.966 321 D CA 1.265 55.300 54.000 0.058 0.000 0.864 321 D CB 0.158 40.982 40.800 0.041 0.000 0.933 321 D HN 0.317 nan 8.370 nan 0.000 0.499 322 A N 0.649 123.529 122.820 0.100 0.000 2.208 322 A HA -0.041 4.279 4.320 -0.000 0.000 0.209 322 A C 0.944 178.701 177.584 0.288 0.000 1.161 322 A CA 0.062 52.190 52.037 0.151 0.000 0.782 322 A CB 0.045 19.094 19.000 0.082 0.000 0.816 322 A HN -0.069 nan 8.150 nan 0.000 0.477 323 E N 1.670 121.996 120.200 0.210 0.000 2.568 323 E HA 0.043 4.393 4.350 -0.000 0.000 0.262 323 E C -2.051 174.621 176.600 0.119 0.000 0.961 323 E CA -0.671 55.813 56.400 0.139 0.000 0.945 323 E CB 0.325 30.075 29.700 0.084 0.000 0.924 323 E HN 0.403 nan 8.360 nan 0.000 0.467 324 P HA 0.295 nan 4.420 nan 0.000 0.276 324 P C -2.365 174.937 177.300 0.004 0.000 1.261 324 P CA -1.160 61.973 63.100 0.055 0.000 0.800 324 P CB 0.042 31.750 31.700 0.014 0.000 1.066 325 P HA 0.395 nan 4.420 nan 0.000 0.278 325 P C -0.446 176.804 177.300 -0.082 0.000 1.266 325 P CA -0.432 62.624 63.100 -0.074 0.000 0.807 325 P CB 0.908 32.526 31.700 -0.138 0.000 1.094 326 I N 1.447 121.994 120.570 -0.039 0.000 2.287 326 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 326 I C 0.724 176.826 176.117 -0.025 0.000 1.069 326 I CA -0.594 60.679 61.300 -0.045 0.000 1.237 326 I CB 0.239 38.208 38.000 -0.052 0.000 1.418 326 I HN 0.097 nan 8.210 nan 0.000 0.481 327 L N 5.928 127.131 121.223 -0.033 0.000 2.466 327 L HA 0.275 4.615 4.340 -0.000 0.000 0.257 327 L C -0.584 176.302 176.870 0.027 0.000 1.189 327 L CA -0.382 54.485 54.840 0.045 0.000 0.813 327 L CB 0.273 42.353 42.059 0.035 0.000 1.118 327 L HN 0.358 nan 8.230 nan 0.000 0.471 328 Y N -0.294 119.998 120.300 -0.013 0.000 2.457 328 Y HA 0.215 4.765 4.550 -0.000 0.000 0.333 328 Y C 0.591 176.492 175.900 0.002 0.000 1.119 328 Y CA -0.331 57.758 58.100 -0.017 0.000 1.143 328 Y CB 1.950 40.373 38.460 -0.061 0.000 1.230 328 Y HN 0.485 nan 8.280 nan 0.000 0.469 329 S N 1.596 117.374 115.700 0.131 0.000 2.549 329 S HA 0.130 4.600 4.470 -0.000 0.000 0.279 329 S C -0.442 174.204 174.600 0.077 0.000 1.321 329 S CA -0.655 57.643 58.200 0.162 0.000 1.054 329 S CB 0.086 63.478 63.200 0.320 0.000 0.899 329 S HN 0.626 nan 8.310 nan 0.000 0.497 330 E N 4.085 124.350 120.200 0.107 0.000 1.941 330 E HA 0.296 4.646 4.350 -0.000 0.000 0.275 330 E C -1.142 175.538 176.600 0.133 0.000 1.113 330 E CA -0.253 56.177 56.400 0.050 0.000 0.878 330 E CB 0.260 29.998 29.700 0.063 0.000 1.070 330 E HN 0.646 nan 8.360 nan 0.000 0.399 331 Y N -0.862 119.490 120.300 0.086 0.000 2.581 331 Y HA 0.301 4.851 4.550 -0.000 0.000 0.337 331 Y C -0.847 175.099 175.900 0.077 0.000 1.108 331 Y CA -1.830 56.319 58.100 0.082 0.000 1.033 331 Y CB 0.841 39.371 38.460 0.118 0.000 1.318 331 Y HN 0.041 nan 8.280 nan 0.000 0.459 332 D N 3.932 124.512 120.400 0.299 0.000 2.342 332 D HA 0.219 4.859 4.640 -0.000 0.000 0.260 332 D C -1.831 174.669 176.300 0.334 0.000 1.278 332 D CA -1.730 52.389 54.000 0.199 0.000 0.910 332 D CB 1.457 42.339 40.800 0.137 0.000 1.079 332 D HN 0.456 nan 8.370 nan 0.000 0.496 333 P HA -0.074 nan 4.420 nan 0.000 0.223 333 P C 1.067 178.483 177.300 0.193 0.000 1.151 333 P CA 0.977 64.251 63.100 0.290 0.000 0.787 333 P CB 0.160 31.924 31.700 0.108 0.000 0.788 334 T N -4.262 110.370 114.554 0.130 0.000 3.107 334 T HA 0.190 4.540 4.350 -0.000 0.000 0.249 334 T C 0.745 175.499 174.700 0.091 0.000 1.096 334 T CA -0.199 61.955 62.100 0.091 0.000 1.012 334 T CB -0.210 68.693 68.868 0.058 0.000 0.977 334 T HN 0.008 nan 8.240 nan 0.000 0.527 335 R N 1.706 122.278 120.500 0.121 0.000 2.828 335 R HA 0.543 4.883 4.340 -0.000 0.000 0.264 335 R C -2.337 174.025 176.300 0.104 0.000 1.022 335 R CA -2.360 53.797 56.100 0.096 0.000 1.021 335 R CB 0.403 30.756 30.300 0.089 0.000 1.163 335 R HN 0.179 nan 8.270 nan 0.000 0.494 336 P HA -0.120 nan 4.420 nan 0.000 0.271 336 P C -0.264 177.098 177.300 0.102 0.000 1.228 336 P CA 0.252 63.397 63.100 0.076 0.000 0.797 336 P CB 0.491 32.212 31.700 0.036 0.000 0.914 337 F N -0.161 119.757 119.950 -0.055 0.000 2.553 337 F HA 0.117 4.644 4.527 -0.000 0.000 0.282 337 F C 2.340 178.086 175.800 -0.089 0.000 1.089 337 F CA 0.532 58.469 58.000 -0.105 0.000 1.411 337 F CB -0.468 38.454 39.000 -0.130 0.000 1.125 337 F HN 0.187 nan 8.300 nan 0.000 0.610 338 S N 0.345 115.959 115.700 -0.144 0.000 2.711 338 S HA -0.106 4.364 4.470 -0.000 0.000 0.237 338 S C 1.678 176.135 174.600 -0.238 0.000 0.971 338 S CA 0.768 58.841 58.200 -0.212 0.000 0.964 338 S CB -0.715 62.451 63.200 -0.057 0.000 0.775 338 S HN 0.570 nan 8.310 nan 0.000 0.540 339 E N 0.042 120.080 120.200 -0.271 0.000 2.201 339 E HA 0.268 4.617 4.350 -0.000 0.000 0.193 339 E C 0.776 177.234 176.600 -0.237 0.000 0.957 339 E CA 0.128 56.415 56.400 -0.188 0.000 0.858 339 E CB 0.262 29.898 29.700 -0.107 0.000 0.816 339 E HN 0.517 nan 8.360 nan 0.000 0.475 340 A N 0.966 123.559 122.820 -0.380 0.000 2.386 340 A HA 0.176 4.496 4.320 -0.000 0.000 0.248 340 A C 0.095 177.484 177.584 -0.325 0.000 1.082 340 A CA 0.032 51.872 52.037 -0.329 0.000 0.789 340 A CB 0.911 19.686 19.000 -0.374 0.000 1.025 340 A HN 0.102 nan 8.150 nan 0.000 0.490 341 S N 2.166 117.756 115.700 -0.182 0.000 2.416 341 S HA 0.230 4.700 4.470 -0.000 0.000 0.287 341 S C 1.139 175.666 174.600 -0.123 0.000 1.139 341 S CA -0.179 57.940 58.200 -0.135 0.000 1.058 341 S CB -0.227 62.931 63.200 -0.071 0.000 0.967 341 S HN 0.716 nan 8.310 nan 0.000 0.495 342 M N 6.008 125.527 119.600 -0.134 0.000 2.073 342 M HA -0.159 4.321 4.480 -0.000 0.000 0.258 342 M C 1.578 177.843 176.300 -0.057 0.000 1.070 342 M CA 1.899 57.149 55.300 -0.083 0.000 1.103 342 M CB -0.196 32.366 32.600 -0.063 0.000 1.321 342 M HN 0.683 nan 8.290 nan 0.000 0.405 343 M N 0.054 119.633 119.600 -0.037 0.000 2.080 343 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 343 M C 2.383 178.686 176.300 0.005 0.000 1.068 343 M CA 1.969 57.267 55.300 -0.002 0.000 1.109 343 M CB -2.269 30.351 32.600 0.033 0.000 1.342 343 M HN 0.542 nan 8.290 nan 0.000 0.405 344 G N 0.233 109.031 108.800 -0.003 0.000 2.469 344 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 344 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 344 G C 1.500 176.414 174.900 0.023 0.000 1.136 344 G CA 0.610 45.716 45.100 0.010 0.000 0.759 344 G HN 0.275 nan 8.290 nan 0.000 0.562 345 L N 0.250 121.482 121.223 0.014 0.000 2.044 345 L HA 0.158 4.498 4.340 -0.000 0.000 0.205 345 L C 2.951 179.837 176.870 0.026 0.000 1.075 345 L CA 0.954 55.822 54.840 0.045 0.000 0.747 345 L CB -1.073 41.019 42.059 0.054 0.000 0.903 345 L HN 0.193 nan 8.230 nan 0.000 0.435 346 L N -1.449 119.754 121.223 -0.034 0.000 2.046 346 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 346 L C 2.361 179.263 176.870 0.053 0.000 1.077 346 L CA 1.366 56.174 54.840 -0.053 0.000 0.747 346 L CB -0.925 41.050 42.059 -0.139 0.000 0.896 346 L HN 0.250 nan 8.230 nan 0.000 0.432 347 T N -0.699 113.890 114.554 0.060 0.000 2.777 347 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 347 T C 1.688 176.436 174.700 0.080 0.000 1.040 347 T CA 1.739 63.890 62.100 0.086 0.000 1.141 347 T CB -0.289 68.622 68.868 0.073 0.000 0.868 347 T HN 0.318 nan 8.240 nan 0.000 0.444 348 N N 0.792 119.533 118.700 0.068 0.000 2.120 348 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 348 N C 1.736 177.298 175.510 0.087 0.000 1.024 348 N CA 0.787 53.879 53.050 0.070 0.000 0.852 348 N CB -0.392 38.137 38.487 0.069 0.000 1.003 348 N HN 0.179 nan 8.380 nan 0.000 0.424 349 L N 0.531 121.814 121.223 0.099 0.000 1.994 349 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 349 L C 2.187 179.136 176.870 0.131 0.000 1.071 349 L CA 2.031 56.941 54.840 0.116 0.000 0.745 349 L CB -1.301 40.835 42.059 0.128 0.000 0.892 349 L HN 0.240 nan 8.230 nan 0.000 0.431 350 A N -0.624 122.287 122.820 0.150 0.000 1.883 350 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 350 A C 2.012 179.678 177.584 0.137 0.000 1.186 350 A CA 2.062 54.211 52.037 0.185 0.000 0.624 350 A CB -1.012 18.138 19.000 0.250 0.000 0.822 350 A HN 0.569 nan 8.150 nan 0.000 0.444 351 D N -0.603 119.851 120.400 0.089 0.000 2.123 351 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 351 D C 2.171 178.506 176.300 0.059 0.000 0.992 351 D CA 1.338 55.361 54.000 0.038 0.000 0.833 351 D CB -0.325 40.489 40.800 0.022 0.000 0.954 351 D HN 0.484 nan 8.370 nan 0.000 0.455 352 R N 0.522 121.078 120.500 0.093 0.000 2.090 352 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 352 R C 2.198 178.617 176.300 0.199 0.000 1.110 352 R CA 0.792 56.969 56.100 0.129 0.000 0.973 352 R CB -0.021 30.360 30.300 0.134 0.000 0.869 352 R HN 0.314 nan 8.270 nan 0.000 0.440 353 E N 0.600 120.904 120.200 0.174 0.000 2.150 353 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 353 E C 1.840 178.551 176.600 0.184 0.000 0.985 353 E CA 0.478 56.992 56.400 0.190 0.000 0.814 353 E CB -0.041 29.744 29.700 0.141 0.000 0.752 353 E HN 0.132 nan 8.360 nan 0.000 0.466 354 L N 1.315 122.618 121.223 0.133 0.000 2.012 354 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 354 L C 2.349 179.260 176.870 0.068 0.000 1.073 354 L CA 1.521 56.417 54.840 0.093 0.000 0.748 354 L CB -0.868 41.190 42.059 -0.002 0.000 0.891 354 L HN 0.026 nan 8.230 nan 0.000 0.431 355 V N -0.042 119.888 119.914 0.027 0.000 2.317 355 V HA -0.354 3.766 4.120 -0.000 0.000 0.251 355 V C 2.584 178.621 176.094 -0.095 0.000 1.065 355 V CA 1.990 64.252 62.300 -0.063 0.000 1.049 355 V CB -0.942 30.801 31.823 -0.132 0.000 0.651 355 V HN 0.537 nan 8.190 nan 0.000 0.450 356 H N -1.515 117.595 119.070 0.067 0.000 2.470 356 H HA 0.029 4.585 4.556 -0.000 0.000 0.289 356 H C 2.194 177.597 175.328 0.125 0.000 1.033 356 H CA 1.536 57.635 56.048 0.085 0.000 1.331 356 H CB 0.011 29.817 29.762 0.074 0.000 1.414 356 H HN 0.396 nan 8.280 nan 0.000 0.545 357 M N 0.451 120.184 119.600 0.221 0.000 2.229 357 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 357 M C 1.586 178.041 176.300 0.260 0.000 1.063 357 M CA 1.032 56.484 55.300 0.255 0.000 1.114 357 M CB 0.115 32.839 32.600 0.207 0.000 1.387 357 M HN 0.062 nan 8.290 nan 0.000 0.420 358 I N 1.105 121.758 120.570 0.139 0.000 2.179 358 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 358 I C 1.936 178.087 176.117 0.057 0.000 1.088 358 I CA 1.382 62.728 61.300 0.076 0.000 1.357 358 I CB -2.097 35.924 38.000 0.035 0.000 1.051 358 I HN 0.357 nan 8.210 nan 0.000 0.409 359 N N 0.029 118.778 118.700 0.081 0.000 2.120 359 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 359 N C 1.658 177.217 175.510 0.081 0.000 1.024 359 N CA 1.265 54.359 53.050 0.074 0.000 0.852 359 N CB -0.678 37.867 38.487 0.097 0.000 1.003 359 N HN 0.528 nan 8.380 nan 0.000 0.424 360 W N 2.111 123.398 121.300 -0.022 0.000 2.333 360 W HA -0.101 4.559 4.660 -0.000 0.000 0.316 360 W C 2.348 178.781 176.519 -0.143 0.000 1.215 360 W CA 2.364 59.673 57.345 -0.059 0.000 1.278 360 W CB -0.654 28.775 29.460 -0.053 0.000 1.154 360 W HN 0.082 nan 8.180 nan 0.000 0.486 361 A N 0.714 123.215 122.820 -0.531 0.000 1.908 361 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 361 A C 1.973 179.089 177.584 -0.780 0.000 1.181 361 A CA 2.145 53.510 52.037 -1.120 0.000 0.627 361 A CB -0.851 17.522 19.000 -1.045 0.000 0.818 361 A HN 0.419 nan 8.150 nan 0.000 0.445 362 K N -0.798 119.436 120.400 -0.276 0.000 2.280 362 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 362 K C 1.758 178.314 176.600 -0.073 0.000 1.047 362 K CA 1.116 57.403 56.287 -0.001 0.000 0.942 362 K CB -0.100 32.424 32.500 0.040 0.000 0.739 362 K HN 0.400 nan 8.250 nan 0.000 0.457 363 R N 0.384 120.758 120.500 -0.210 0.000 2.334 363 R HA 0.108 4.448 4.340 -0.000 0.000 0.216 363 R C -0.136 176.012 176.300 -0.253 0.000 0.905 363 R CA -0.095 55.902 56.100 -0.173 0.000 1.064 363 R CB 0.605 30.835 30.300 -0.118 0.000 1.046 363 R HN -0.102 nan 8.270 nan 0.000 0.508 364 V N 3.895 123.555 119.914 -0.424 0.000 2.470 364 V HA 0.115 4.235 4.120 -0.000 0.000 0.276 364 V C -2.071 173.933 176.094 -0.150 0.000 1.040 364 V CA -1.765 60.297 62.300 -0.397 0.000 1.008 364 V CB 0.986 32.407 31.823 -0.670 0.000 0.990 364 V HN -0.010 nan 8.190 nan 0.000 0.477 365 P HA 0.090 nan 4.420 nan 0.000 0.261 365 P C 1.029 178.332 177.300 0.004 0.000 1.165 365 P CA 1.687 64.767 63.100 -0.034 0.000 0.759 365 P CB 0.357 32.033 31.700 -0.040 0.000 0.772 366 G N 2.354 111.194 108.800 0.066 0.000 2.253 366 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.251 366 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.251 366 G C 0.896 175.911 174.900 0.193 0.000 0.998 366 G CA 0.237 45.435 45.100 0.164 0.000 0.621 366 G HN 0.492 nan 8.290 nan 0.000 0.524 367 F N 2.122 122.053 119.950 -0.031 0.000 2.102 367 F HA 0.007 4.534 4.527 -0.000 0.000 0.298 367 F C 2.732 178.518 175.800 -0.023 0.000 1.105 367 F CA 2.884 60.856 58.000 -0.047 0.000 1.239 367 F CB -0.265 38.652 39.000 -0.137 0.000 0.991 367 F HN 0.479 nan 8.300 nan 0.000 0.474 368 V N -2.511 117.429 119.914 0.044 0.000 3.444 368 V HA -0.083 4.037 4.120 -0.000 0.000 0.271 368 V C 1.194 177.227 176.094 -0.101 0.000 1.188 368 V CA 1.559 63.827 62.300 -0.053 0.000 1.168 368 V CB -0.932 30.899 31.823 0.012 0.000 0.810 368 V HN 0.206 nan 8.190 nan 0.000 0.500 369 D N 0.788 121.134 120.400 -0.089 0.000 2.347 369 D HA 0.184 4.824 4.640 -0.000 0.000 0.213 369 D C 0.969 177.141 176.300 -0.213 0.000 0.985 369 D CA 0.430 54.338 54.000 -0.154 0.000 0.879 369 D CB 0.157 40.832 40.800 -0.208 0.000 0.919 369 D HN 0.457 nan 8.370 nan 0.000 0.526 370 L N 0.881 121.975 121.223 -0.214 0.000 2.475 370 L HA 0.167 4.507 4.340 -0.000 0.000 0.253 370 L C 1.268 178.007 176.870 -0.219 0.000 1.198 370 L CA -0.545 54.154 54.840 -0.234 0.000 0.814 370 L CB 0.432 42.310 42.059 -0.302 0.000 1.134 370 L HN -0.053 nan 8.230 nan 0.000 0.478 371 T N -1.782 112.661 114.554 -0.185 0.000 2.868 371 T HA 0.125 4.475 4.350 -0.000 0.000 0.292 371 T C 1.108 175.738 174.700 -0.117 0.000 1.028 371 T CA -0.579 61.436 62.100 -0.142 0.000 1.059 371 T CB 1.010 69.809 68.868 -0.116 0.000 0.991 371 T HN 0.618 nan 8.240 nan 0.000 0.531 372 L N 0.573 121.735 121.223 -0.101 0.000 1.971 372 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 372 L C 2.670 179.594 176.870 0.090 0.000 1.072 372 L CA 1.867 56.675 54.840 -0.053 0.000 0.758 372 L CB -0.630 41.370 42.059 -0.099 0.000 0.889 372 L HN 0.758 nan 8.230 nan 0.000 0.433 373 H N 0.133 119.219 119.070 0.025 0.000 2.421 373 H HA -0.153 4.403 4.556 -0.000 0.000 0.298 373 H C 1.999 177.442 175.328 0.191 0.000 1.087 373 H CA 1.541 57.664 56.048 0.125 0.000 1.330 373 H CB -0.389 29.465 29.762 0.153 0.000 1.388 373 H HN 0.473 nan 8.280 nan 0.000 0.526 374 D N 0.334 120.871 120.400 0.228 0.000 2.117 374 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 374 D C 2.182 178.623 176.300 0.236 0.000 0.982 374 D CA 0.690 54.853 54.000 0.271 0.000 0.828 374 D CB -0.137 40.634 40.800 -0.049 0.000 0.967 374 D HN 0.461 nan 8.370 nan 0.000 0.464 375 Q N 0.247 120.042 119.800 -0.008 0.000 2.061 375 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 375 Q C 2.378 178.502 176.000 0.207 0.000 0.984 375 Q CA 0.977 56.698 55.803 -0.137 0.000 0.846 375 Q CB -0.030 28.525 28.738 -0.305 0.000 0.902 375 Q HN 0.147 nan 8.270 nan 0.000 0.421 376 V N 0.194 120.215 119.914 0.177 0.000 2.295 376 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 376 V C 2.146 178.373 176.094 0.222 0.000 1.049 376 V CA 2.318 64.701 62.300 0.138 0.000 1.024 376 V CB -0.689 31.115 31.823 -0.032 0.000 0.648 376 V HN 0.442 nan 8.190 nan 0.000 0.447 377 H N 0.011 119.218 119.070 0.229 0.000 2.319 377 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 377 H C 2.040 177.440 175.328 0.120 0.000 1.092 377 H CA 2.069 58.228 56.048 0.185 0.000 1.302 377 H CB -0.279 29.584 29.762 0.168 0.000 1.373 377 H HN 0.329 nan 8.280 nan 0.000 0.497 378 L N -0.450 120.861 121.223 0.146 0.000 2.046 378 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 378 L C 2.584 179.529 176.870 0.124 0.000 1.077 378 L CA 1.159 56.063 54.840 0.106 0.000 0.747 378 L CB -0.399 41.854 42.059 0.324 0.000 0.896 378 L HN 0.316 nan 8.230 nan 0.000 0.432 379 L N -0.495 120.858 121.223 0.217 0.000 2.072 379 L HA -0.198 4.142 4.340 -0.000 0.000 0.205 379 L C 2.611 179.630 176.870 0.248 0.000 1.079 379 L CA 1.158 56.132 54.840 0.224 0.000 0.752 379 L CB -0.372 41.821 42.059 0.222 0.000 0.906 379 L HN 0.311 nan 8.230 nan 0.000 0.436 380 E N -0.644 119.662 120.200 0.176 0.000 2.204 380 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 380 E C 2.241 179.005 176.600 0.272 0.000 0.990 380 E CA 1.354 57.892 56.400 0.231 0.000 0.821 380 E CB 0.089 29.890 29.700 0.168 0.000 0.750 380 E HN 0.323 nan 8.360 nan 0.000 0.477 381 S N -0.973 114.752 115.700 0.041 0.000 2.406 381 S HA 0.079 4.549 4.470 -0.000 0.000 0.224 381 S C 1.747 176.338 174.600 -0.016 0.000 1.030 381 S CA 0.814 58.985 58.200 -0.048 0.000 0.958 381 S CB 0.096 63.145 63.200 -0.250 0.000 0.811 381 S HN 0.374 nan 8.310 nan 0.000 0.489 382 A N 1.388 124.232 122.820 0.040 0.000 2.252 382 A HA 0.238 4.558 4.320 -0.000 0.000 0.213 382 A C 1.796 179.372 177.584 -0.013 0.000 1.188 382 A CA 0.274 52.311 52.037 -0.000 0.000 0.863 382 A CB -0.806 18.224 19.000 0.050 0.000 0.893 382 A HN 0.878 nan 8.150 nan 0.000 0.495 383 W N -0.039 121.279 121.300 0.030 0.000 2.290 383 W HA -0.295 4.365 4.660 -0.000 0.000 0.318 383 W C 1.172 177.705 176.519 0.024 0.000 1.248 383 W CA 1.601 58.968 57.345 0.036 0.000 1.263 383 W CB -1.253 28.233 29.460 0.043 0.000 1.147 383 W HN 0.302 nan 8.180 nan 0.000 0.494 384 L N 2.005 122.491 121.223 -1.228 0.000 2.093 384 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 384 L C 2.588 179.195 176.870 -0.439 0.000 1.085 384 L CA 2.181 56.380 54.840 -1.069 0.000 0.755 384 L CB -1.043 40.204 42.059 -1.354 0.000 0.904 384 L HN 0.047 nan 8.230 nan 0.000 0.435 385 E N -0.579 119.423 120.200 -0.329 0.000 2.106 385 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 385 E C 2.265 178.803 176.600 -0.103 0.000 0.984 385 E CA 1.446 57.743 56.400 -0.172 0.000 0.806 385 E CB -0.162 29.469 29.700 -0.116 0.000 0.750 385 E HN 0.541 nan 8.360 nan 0.000 0.458 386 I N 0.987 121.503 120.570 -0.090 0.000 2.252 386 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 386 I C 2.301 178.371 176.117 -0.077 0.000 1.102 386 I CA 0.934 62.183 61.300 -0.086 0.000 1.385 386 I CB -0.152 37.813 38.000 -0.059 0.000 1.064 386 I HN 0.121 nan 8.210 nan 0.000 0.414 387 L N -0.282 120.914 121.223 -0.044 0.000 2.083 387 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 387 L C 2.624 179.468 176.870 -0.043 0.000 1.083 387 L CA 1.444 56.277 54.840 -0.010 0.000 0.752 387 L CB -0.416 41.677 42.059 0.057 0.000 0.899 387 L HN 0.303 nan 8.230 nan 0.000 0.433 388 M N -0.708 118.846 119.600 -0.076 0.000 2.132 388 M HA -0.231 4.249 4.480 -0.000 0.000 0.263 388 M C 2.379 178.670 176.300 -0.014 0.000 1.065 388 M CA 1.756 57.005 55.300 -0.086 0.000 1.122 388 M CB -0.278 32.254 32.600 -0.113 0.000 1.365 388 M HN 0.212 nan 8.290 nan 0.000 0.411 389 I N 0.289 120.891 120.570 0.053 0.000 2.286 389 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 389 I C 2.249 178.532 176.117 0.277 0.000 1.115 389 I CA 1.542 62.967 61.300 0.209 0.000 1.392 389 I CB -0.383 37.752 38.000 0.225 0.000 1.065 389 I HN 0.293 nan 8.210 nan 0.000 0.418 390 G N 1.070 109.988 108.800 0.196 0.000 2.459 390 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 390 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 390 G C 1.563 176.495 174.900 0.054 0.000 1.183 390 G CA 0.991 46.215 45.100 0.207 0.000 0.776 390 G HN 0.414 nan 8.290 nan 0.000 0.552 391 L N 0.920 122.111 121.223 -0.052 0.000 2.013 391 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 391 L C 2.869 179.626 176.870 -0.188 0.000 1.073 391 L CA 1.743 56.458 54.840 -0.208 0.000 0.753 391 L CB -0.718 41.122 42.059 -0.366 0.000 0.890 391 L HN 0.088 nan 8.230 nan 0.000 0.432 392 V N -0.672 119.202 119.914 -0.066 0.000 2.407 392 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 392 V C 2.204 178.340 176.094 0.071 0.000 1.055 392 V CA 2.106 64.421 62.300 0.024 0.000 1.049 392 V CB -0.982 30.947 31.823 0.177 0.000 0.662 392 V HN 0.781 nan 8.190 nan 0.000 0.455 393 W N 1.369 122.556 121.300 -0.189 0.000 2.355 393 W HA -0.190 4.470 4.660 -0.000 0.000 0.309 393 W C 2.551 178.858 176.519 -0.354 0.000 1.206 393 W CA 1.617 58.683 57.345 -0.465 0.000 1.284 393 W CB -0.189 28.565 29.460 -1.177 0.000 1.145 393 W HN 0.183 nan 8.180 nan 0.000 0.502 394 R N 0.206 120.465 120.500 -0.402 0.000 2.096 394 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 394 R C 2.239 178.323 176.300 -0.360 0.000 1.127 394 R CA 1.843 57.680 56.100 -0.439 0.000 0.968 394 R CB -0.768 29.367 30.300 -0.275 0.000 0.861 394 R HN 0.033 nan 8.270 nan 0.000 0.440 395 S N 0.954 116.489 115.700 -0.275 0.000 2.561 395 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 395 S C 1.639 176.188 174.600 -0.084 0.000 0.977 395 S CA 0.321 58.415 58.200 -0.177 0.000 0.926 395 S CB -0.000 63.084 63.200 -0.192 0.000 0.769 395 S HN 0.249 nan 8.310 nan 0.000 0.533 396 M N 1.401 120.892 119.600 -0.183 0.000 2.192 396 M HA -0.168 4.312 4.480 -0.000 0.000 0.259 396 M C 0.824 177.044 176.300 -0.133 0.000 1.071 396 M CA 1.548 56.755 55.300 -0.155 0.000 1.082 396 M CB -0.120 32.297 32.600 -0.304 0.000 1.373 396 M HN 0.220 nan 8.290 nan 0.000 0.408 397 E N -1.156 118.961 120.200 -0.138 0.000 2.411 397 E HA 0.052 4.402 4.350 -0.000 0.000 0.204 397 E C -0.838 175.512 176.600 -0.415 0.000 1.059 397 E CA -0.026 56.237 56.400 -0.228 0.000 1.112 397 E CB 0.100 29.624 29.700 -0.293 0.000 1.168 397 E HN 0.511 nan 8.360 nan 0.000 0.445 398 H N -0.613 118.383 119.070 -0.124 0.000 2.514 398 H HA 0.207 4.763 4.556 -0.000 0.000 0.226 398 H C -2.688 172.597 175.328 -0.072 0.000 1.421 398 H CA -2.095 53.897 56.048 -0.094 0.000 1.394 398 H CB 0.286 29.987 29.762 -0.102 0.000 1.701 398 H HN 0.061 nan 8.280 nan 0.000 0.515 399 P HA -0.022 nan 4.420 nan 0.000 0.259 399 P C 1.184 178.493 177.300 0.015 0.000 1.163 399 P CA 1.707 64.803 63.100 -0.006 0.000 0.760 399 P CB 0.558 32.242 31.700 -0.026 0.000 0.762 400 G N 1.427 110.237 108.800 0.017 0.000 2.168 400 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 400 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 400 G C -0.037 174.891 174.900 0.046 0.000 0.977 400 G CA 0.434 45.552 45.100 0.030 0.000 0.659 400 G HN 0.553 nan 8.290 nan 0.000 0.533 401 K N -1.022 119.401 120.400 0.038 0.000 2.443 401 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 401 K C -0.366 176.211 176.600 -0.039 0.000 0.972 401 K CA -0.708 55.600 56.287 0.034 0.000 0.833 401 K CB 1.932 34.459 32.500 0.045 0.000 1.317 401 K HN 0.086 nan 8.250 nan 0.000 0.441 402 L N 2.416 123.600 121.223 -0.066 0.000 2.316 402 L HA 0.444 4.784 4.340 -0.000 0.000 0.280 402 L C -0.714 176.031 176.870 -0.208 0.000 1.006 402 L CA -0.627 54.069 54.840 -0.240 0.000 0.836 402 L CB 1.257 43.064 42.059 -0.421 0.000 1.221 402 L HN 0.424 nan 8.230 nan 0.000 0.418 403 L N 3.250 124.286 121.223 -0.312 0.000 2.387 403 L HA 0.182 4.522 4.340 -0.000 0.000 0.267 403 L C 0.589 177.314 176.870 -0.241 0.000 1.197 403 L CA -0.047 54.621 54.840 -0.287 0.000 1.070 403 L CB -0.006 41.777 42.059 -0.459 0.000 1.349 403 L HN 0.565 nan 8.230 nan 0.000 0.422 404 F N 2.810 122.661 119.950 -0.165 0.000 2.293 404 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 404 F C 1.399 177.123 175.800 -0.126 0.000 1.086 404 F CA 1.006 58.932 58.000 -0.123 0.000 1.375 404 F CB 0.034 38.991 39.000 -0.072 0.000 1.045 404 F HN 0.539 nan 8.300 nan 0.000 0.516 405 A N -1.847 120.982 122.820 0.014 0.000 2.608 405 A HA 0.480 4.800 4.320 -0.000 0.000 0.292 405 A C -2.133 175.296 177.584 -0.258 0.000 1.066 405 A CA -1.065 50.879 52.037 -0.155 0.000 0.676 405 A CB 0.360 19.301 19.000 -0.098 0.000 1.277 405 A HN -0.173 nan 8.150 nan 0.000 0.413 406 P HA -0.145 nan 4.420 nan 0.000 0.216 406 P C 0.704 177.889 177.300 -0.193 0.000 1.150 406 P CA 1.836 64.704 63.100 -0.387 0.000 0.843 406 P CB 0.084 31.437 31.700 -0.578 0.000 0.787 407 N N -0.612 117.988 118.700 -0.167 0.000 2.327 407 N HA 0.093 4.833 4.740 -0.000 0.000 0.231 407 N C -0.307 175.316 175.510 0.188 0.000 1.130 407 N CA 0.013 53.121 53.050 0.097 0.000 0.845 407 N CB -0.197 38.414 38.487 0.208 0.000 1.073 407 N HN 0.069 nan 8.380 nan 0.000 0.496 408 L N 0.328 121.595 121.223 0.073 0.000 2.487 408 L HA 0.452 4.792 4.340 -0.000 0.000 0.261 408 L C -1.943 174.963 176.870 0.060 0.000 1.223 408 L CA -0.405 54.496 54.840 0.102 0.000 0.883 408 L CB 0.825 42.994 42.059 0.183 0.000 1.065 408 L HN -0.063 nan 8.230 nan 0.000 0.488 409 L N 3.776 124.999 121.223 0.000 0.000 2.296 409 L HA 0.696 5.036 4.340 -0.000 0.000 0.286 409 L C -1.005 175.889 176.870 0.039 0.000 1.023 409 L CA -0.113 54.725 54.840 -0.003 0.000 0.812 409 L CB 1.560 43.582 42.059 -0.061 0.000 1.223 409 L HN 0.367 nan 8.230 nan 0.000 0.421 410 L N 3.160 124.463 121.223 0.134 0.000 2.386 410 L HA 0.582 4.922 4.340 -0.000 0.000 0.271 410 L C -0.396 176.604 176.870 0.218 0.000 0.993 410 L CA -0.797 54.162 54.840 0.198 0.000 0.819 410 L CB 1.623 43.904 42.059 0.370 0.000 1.294 410 L HN 0.526 nan 8.230 nan 0.000 0.414 411 D N 0.792 121.297 120.400 0.176 0.000 2.437 411 D HA 0.279 4.918 4.640 -0.000 0.000 0.259 411 D C 1.022 177.456 176.300 0.223 0.000 1.118 411 D CA -0.843 53.253 54.000 0.160 0.000 1.017 411 D CB 0.713 41.564 40.800 0.086 0.000 1.120 411 D HN 0.559 nan 8.370 nan 0.000 0.541 412 R N 0.511 121.119 120.500 0.181 0.000 2.120 412 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 412 R C 1.083 177.391 176.300 0.014 0.000 1.123 412 R CA 1.305 57.492 56.100 0.145 0.000 0.975 412 R CB -0.833 29.533 30.300 0.111 0.000 0.866 412 R HN 0.472 nan 8.270 nan 0.000 0.446 413 N N 0.865 119.578 118.700 0.022 0.000 2.104 413 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 413 N C 1.704 177.189 175.510 -0.042 0.000 1.024 413 N CA 1.502 54.546 53.050 -0.011 0.000 0.853 413 N CB -0.087 38.405 38.487 0.007 0.000 1.008 413 N HN 0.453 nan 8.380 nan 0.000 0.424 414 Q N -0.284 119.508 119.800 -0.013 0.000 2.364 414 Q HA -0.036 4.304 4.340 -0.000 0.000 0.207 414 Q C 1.901 177.791 176.000 -0.185 0.000 0.970 414 Q CA 0.776 56.567 55.803 -0.020 0.000 0.888 414 Q CB 0.113 28.899 28.738 0.080 0.000 0.951 414 Q HN 0.395 nan 8.270 nan 0.000 0.469 415 G N 0.551 109.090 108.800 -0.434 0.000 2.880 415 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.209 415 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.209 415 G C 1.084 175.683 174.900 -0.502 0.000 1.157 415 G CA -0.112 44.398 45.100 -0.983 0.000 0.779 415 G HN 0.159 nan 8.290 nan 0.000 0.539 416 K N 1.077 121.315 120.400 -0.270 0.000 2.486 416 K HA 0.005 4.325 4.320 -0.000 0.000 0.194 416 K C 2.313 178.846 176.600 -0.112 0.000 1.033 416 K CA 0.775 56.969 56.287 -0.155 0.000 1.004 416 K CB 0.240 32.683 32.500 -0.094 0.000 0.798 416 K HN 0.365 nan 8.250 nan 0.000 0.495 417 S N -0.304 115.324 115.700 -0.119 0.000 2.607 417 S HA 0.055 4.525 4.470 -0.000 0.000 0.224 417 S C 0.398 174.956 174.600 -0.069 0.000 0.969 417 S CA -0.361 57.791 58.200 -0.080 0.000 0.927 417 S CB 0.052 63.208 63.200 -0.073 0.000 0.772 417 S HN -0.106 nan 8.310 nan 0.000 0.533 418 V N 1.925 121.790 119.914 -0.081 0.000 2.668 418 V HA 0.353 4.473 4.120 -0.000 0.000 0.304 418 V C -0.714 175.387 176.094 0.013 0.000 1.071 418 V CA -0.988 61.298 62.300 -0.024 0.000 0.894 418 V CB 1.968 33.783 31.823 -0.012 0.000 1.008 418 V HN 0.206 nan 8.190 nan 0.000 0.425 419 E N 2.518 122.748 120.200 0.050 0.000 2.465 419 E HA 0.243 4.593 4.350 -0.000 0.000 0.260 419 E C 1.376 178.072 176.600 0.161 0.000 0.980 419 E CA 1.276 57.713 56.400 0.062 0.000 0.927 419 E CB 0.617 30.334 29.700 0.028 0.000 0.934 419 E HN 1.170 nan 8.360 nan 0.000 0.459 420 G N 2.981 111.852 108.800 0.118 0.000 2.284 420 G HA2 -0.408 3.551 3.960 -0.000 0.000 0.261 420 G HA3 -0.408 3.551 3.960 -0.000 0.000 0.261 420 G C 0.994 175.970 174.900 0.126 0.000 0.997 420 G CA 0.775 45.984 45.100 0.182 0.000 0.621 420 G HN 0.497 nan 8.290 nan 0.000 0.534 421 M N 0.427 120.042 119.600 0.025 0.000 2.200 421 M HA 0.333 4.813 4.480 -0.000 0.000 0.265 421 M C 2.450 178.694 176.300 -0.095 0.000 1.066 421 M CA 1.986 57.227 55.300 -0.098 0.000 1.127 421 M CB -0.452 32.012 32.600 -0.226 0.000 1.379 421 M HN 0.388 nan 8.290 nan 0.000 0.420 422 V N 0.100 119.934 119.914 -0.133 0.000 2.332 422 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 422 V C 1.885 178.009 176.094 0.049 0.000 1.055 422 V CA 2.146 64.385 62.300 -0.102 0.000 1.038 422 V CB -0.360 31.413 31.823 -0.083 0.000 0.651 422 V HN 0.469 nan 8.190 nan 0.000 0.450 423 E N 0.235 120.470 120.200 0.058 0.000 2.077 423 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 423 E C 1.932 178.601 176.600 0.116 0.000 0.989 423 E CA 1.930 58.378 56.400 0.081 0.000 0.800 423 E CB -0.376 29.364 29.700 0.067 0.000 0.746 423 E HN 0.670 nan 8.360 nan 0.000 0.452 424 I N -0.228 120.423 120.570 0.135 0.000 2.252 424 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 424 I C 1.702 177.951 176.117 0.221 0.000 1.102 424 I CA 0.711 62.096 61.300 0.141 0.000 1.385 424 I CB -0.184 37.886 38.000 0.117 0.000 1.064 424 I HN 0.039 nan 8.210 nan 0.000 0.414 425 F N 1.454 121.419 119.950 0.024 0.000 2.126 425 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 425 F C 2.288 178.106 175.800 0.030 0.000 1.096 425 F CA 1.461 59.488 58.000 0.046 0.000 1.255 425 F CB -0.698 38.339 39.000 0.062 0.000 0.997 425 F HN 0.144 nan 8.300 nan 0.000 0.479 426 D N -0.574 119.963 120.400 0.227 0.000 2.178 426 D HA -0.149 4.491 4.640 -0.000 0.000 0.202 426 D C 2.383 178.747 176.300 0.106 0.000 0.974 426 D CA 1.098 55.179 54.000 0.135 0.000 0.841 426 D CB -0.325 40.539 40.800 0.107 0.000 0.953 426 D HN 0.292 nan 8.370 nan 0.000 0.478 427 M N -0.084 119.588 119.600 0.120 0.000 2.200 427 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 427 M C 2.251 178.623 176.300 0.120 0.000 1.066 427 M CA 0.811 56.210 55.300 0.165 0.000 1.127 427 M CB -0.094 32.602 32.600 0.160 0.000 1.379 427 M HN -0.026 nan 8.290 nan 0.000 0.420 428 L N 0.071 121.305 121.223 0.019 0.000 2.056 428 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 428 L C 2.327 179.164 176.870 -0.055 0.000 1.078 428 L CA 1.048 55.851 54.840 -0.061 0.000 0.749 428 L CB -0.572 41.385 42.059 -0.171 0.000 0.901 428 L HN 0.298 nan 8.230 nan 0.000 0.433 429 L N -0.449 120.757 121.223 -0.028 0.000 2.046 429 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 429 L C 2.845 179.705 176.870 -0.018 0.000 1.077 429 L CA 1.196 56.024 54.840 -0.020 0.000 0.747 429 L CB -0.735 41.337 42.059 0.021 0.000 0.896 429 L HN 0.230 nan 8.230 nan 0.000 0.432 430 A N -0.559 122.260 122.820 -0.001 0.000 1.972 430 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 430 A C 2.345 179.883 177.584 -0.076 0.000 1.169 430 A CA 2.171 54.191 52.037 -0.029 0.000 0.635 430 A CB -0.785 18.201 19.000 -0.023 0.000 0.810 430 A HN 0.413 nan 8.150 nan 0.000 0.446 431 T N -0.884 113.633 114.554 -0.063 0.000 2.812 431 T HA -0.094 4.256 4.350 -0.000 0.000 0.264 431 T C 2.241 176.774 174.700 -0.279 0.000 1.042 431 T CA 1.466 63.451 62.100 -0.191 0.000 1.140 431 T CB -0.301 68.492 68.868 -0.125 0.000 0.870 431 T HN 0.463 nan 8.240 nan 0.000 0.445 432 S N 0.987 116.625 115.700 -0.103 0.000 2.359 432 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 432 S C 2.378 176.986 174.600 0.014 0.000 1.035 432 S CA 1.585 59.788 58.200 0.005 0.000 1.018 432 S CB -0.506 62.687 63.200 -0.012 0.000 0.876 432 S HN 0.470 nan 8.310 nan 0.000 0.448 433 S N 1.109 116.792 115.700 -0.027 0.000 2.368 433 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 433 S C 1.889 176.482 174.600 -0.012 0.000 1.030 433 S CA 1.393 59.584 58.200 -0.015 0.000 0.999 433 S CB -0.460 62.724 63.200 -0.026 0.000 0.844 433 S HN 0.476 nan 8.310 nan 0.000 0.459 434 R N 1.211 121.666 120.500 -0.076 0.000 2.091 434 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 434 R C 1.663 177.986 176.300 0.038 0.000 1.136 434 R CA 1.590 57.640 56.100 -0.083 0.000 0.959 434 R CB -1.024 29.152 30.300 -0.206 0.000 0.856 434 R HN 0.334 nan 8.270 nan 0.000 0.437 435 F N 0.508 120.480 119.950 0.037 0.000 2.134 435 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 435 F C 2.415 178.238 175.800 0.037 0.000 1.097 435 F CA 1.272 59.308 58.000 0.060 0.000 1.264 435 F CB -0.746 38.307 39.000 0.090 0.000 1.001 435 F HN 0.039 nan 8.300 nan 0.000 0.479 436 R N -0.132 120.491 120.500 0.204 0.000 2.097 436 R HA -0.258 4.082 4.340 -0.000 0.000 0.236 436 R C 2.358 178.703 176.300 0.075 0.000 1.135 436 R CA 2.050 58.203 56.100 0.088 0.000 0.934 436 R CB -0.711 29.609 30.300 0.033 0.000 0.846 436 R HN 0.282 nan 8.270 nan 0.000 0.431 437 M N 0.091 119.730 119.600 0.065 0.000 2.106 437 M HA -0.241 4.239 4.480 -0.000 0.000 0.259 437 M C 1.860 178.199 176.300 0.064 0.000 1.068 437 M CA 1.832 57.160 55.300 0.047 0.000 1.100 437 M CB 0.027 32.644 32.600 0.029 0.000 1.351 437 M HN 0.181 nan 8.290 nan 0.000 0.404 438 M N -0.729 118.936 119.600 0.108 0.000 2.595 438 M HA -0.018 4.462 4.480 -0.000 0.000 0.248 438 M C 0.513 176.875 176.300 0.105 0.000 1.119 438 M CA 0.578 55.948 55.300 0.116 0.000 1.079 438 M CB -0.541 32.166 32.600 0.178 0.000 1.472 438 M HN 0.484 nan 8.290 nan 0.000 0.501 439 N N 1.915 120.675 118.700 0.101 0.000 2.738 439 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 439 N C -0.607 174.961 175.510 0.097 0.000 1.047 439 N CA -0.396 52.700 53.050 0.077 0.000 0.707 439 N CB -0.526 37.991 38.487 0.050 0.000 0.937 439 N HN 0.193 nan 8.380 nan 0.000 0.545 440 L N 1.340 122.641 121.223 0.131 0.000 2.525 440 L HA 0.026 4.366 4.340 -0.000 0.000 0.278 440 L C 0.316 177.282 176.870 0.161 0.000 1.218 440 L CA 0.932 55.833 54.840 0.103 0.000 0.878 440 L CB 0.802 42.844 42.059 -0.028 0.000 1.127 440 L HN 0.177 nan 8.230 nan 0.000 0.492 441 Q N 3.398 123.254 119.800 0.093 0.000 2.214 441 Q HA 0.312 4.652 4.340 -0.000 0.000 0.251 441 Q C 1.004 177.001 176.000 -0.005 0.000 0.936 441 Q CA 0.302 56.171 55.803 0.111 0.000 0.894 441 Q CB 1.437 30.209 28.738 0.056 0.000 1.252 441 Q HN 0.882 nan 8.270 nan 0.000 0.448 442 G N 1.388 110.222 108.800 0.057 0.000 2.450 442 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 442 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 442 G C 0.918 175.729 174.900 -0.149 0.000 1.130 442 G CA 0.737 45.720 45.100 -0.195 0.000 0.760 442 G HN 0.502 nan 8.290 nan 0.000 0.557 443 E N 0.673 120.839 120.200 -0.057 0.000 2.106 443 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 443 E C 2.425 178.977 176.600 -0.081 0.000 0.984 443 E CA 1.010 57.381 56.400 -0.048 0.000 0.806 443 E CB -0.127 29.570 29.700 -0.004 0.000 0.750 443 E HN 0.613 nan 8.360 nan 0.000 0.458 444 E N -0.201 119.949 120.200 -0.082 0.000 2.046 444 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 444 E C 1.807 178.317 176.600 -0.150 0.000 0.982 444 E CA 0.704 57.055 56.400 -0.082 0.000 0.800 444 E CB -0.265 29.407 29.700 -0.047 0.000 0.756 444 E HN 0.219 nan 8.360 nan 0.000 0.449 445 F N 2.459 122.145 119.950 -0.440 0.000 2.091 445 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 445 F C 2.230 177.777 175.800 -0.422 0.000 1.103 445 F CA 1.791 59.423 58.000 -0.613 0.000 1.228 445 F CB -0.694 37.540 39.000 -1.277 0.000 0.984 445 F HN -0.071 nan 8.300 nan 0.000 0.477 446 V N -1.394 118.113 119.914 -0.677 0.000 2.407 446 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 446 V C 2.445 178.350 176.094 -0.316 0.000 1.055 446 V CA 1.773 63.712 62.300 -0.601 0.000 1.049 446 V CB -1.956 29.700 31.823 -0.279 0.000 0.662 446 V HN 0.536 nan 8.190 nan 0.000 0.455 447 C N 0.227 119.404 119.300 -0.204 0.000 2.432 447 C HA -0.011 4.449 4.460 -0.000 0.000 0.277 447 C C 2.787 177.719 174.990 -0.096 0.000 1.249 447 C CA 1.320 60.276 59.018 -0.104 0.000 1.725 447 C CB -1.235 26.469 27.740 -0.060 0.000 2.028 447 C HN 0.612 nan 8.230 nan 0.000 0.477 448 L N 0.693 121.838 121.223 -0.130 0.000 2.017 448 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 448 L C 2.673 179.487 176.870 -0.092 0.000 1.073 448 L CA 1.772 56.567 54.840 -0.074 0.000 0.745 448 L CB -0.742 41.294 42.059 -0.039 0.000 0.894 448 L HN 0.388 nan 8.230 nan 0.000 0.432 449 K N -0.252 119.996 120.400 -0.252 0.000 2.147 449 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 449 K C 2.137 178.774 176.600 0.062 0.000 1.049 449 K CA 1.590 57.739 56.287 -0.229 0.000 0.936 449 K CB 0.086 32.203 32.500 -0.638 0.000 0.722 449 K HN 0.171 nan 8.250 nan 0.000 0.446 450 S N 0.787 116.545 115.700 0.097 0.000 2.406 450 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 450 S C 1.797 176.432 174.600 0.058 0.000 1.020 450 S CA 0.804 59.089 58.200 0.141 0.000 0.965 450 S CB -0.108 63.111 63.200 0.033 0.000 0.798 450 S HN 0.264 nan 8.310 nan 0.000 0.488 451 I N 1.451 122.039 120.570 0.031 0.000 2.226 451 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 451 I C 2.001 178.150 176.117 0.052 0.000 1.100 451 I CA 1.206 62.526 61.300 0.034 0.000 1.374 451 I CB -0.339 37.682 38.000 0.034 0.000 1.057 451 I HN 0.258 nan 8.210 nan 0.000 0.413 452 I N 0.170 120.775 120.570 0.059 0.000 2.226 452 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 452 I C 2.548 178.711 176.117 0.076 0.000 1.100 452 I CA 1.155 62.492 61.300 0.062 0.000 1.374 452 I CB -0.307 37.719 38.000 0.044 0.000 1.057 452 I HN 0.258 nan 8.210 nan 0.000 0.413 453 L N 0.838 122.130 121.223 0.114 0.000 2.042 453 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 453 L C 2.199 179.135 176.870 0.110 0.000 1.076 453 L CA 2.006 56.918 54.840 0.120 0.000 0.749 453 L CB -0.421 41.686 42.059 0.080 0.000 0.893 453 L HN 0.140 nan 8.230 nan 0.000 0.432 454 L N -0.943 120.328 121.223 0.080 0.000 2.162 454 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 454 L C 2.186 179.059 176.870 0.005 0.000 1.086 454 L CA 1.139 56.020 54.840 0.068 0.000 0.778 454 L CB -0.493 41.580 42.059 0.025 0.000 0.928 454 L HN 0.372 nan 8.230 nan 0.000 0.446 455 N N -0.719 117.985 118.700 0.007 0.000 2.368 455 N HA -0.100 4.640 4.740 -0.000 0.000 0.176 455 N C 1.901 177.409 175.510 -0.002 0.000 1.021 455 N CA 0.820 53.858 53.050 -0.020 0.000 0.888 455 N CB 0.209 38.739 38.487 0.073 0.000 0.995 455 N HN -0.032 nan 8.380 nan 0.000 0.437 456 S N -1.156 114.567 115.700 0.037 0.000 2.374 456 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 456 S C 1.493 176.093 174.600 0.001 0.000 1.037 456 S CA 1.452 59.678 58.200 0.044 0.000 1.024 456 S CB -0.523 62.688 63.200 0.017 0.000 0.861 456 S HN 0.612 nan 8.310 nan 0.000 0.456 457 G N -0.432 108.316 108.800 -0.086 0.000 3.453 457 G HA2 0.222 4.182 3.960 -0.000 0.000 0.263 457 G HA3 0.222 4.182 3.960 -0.000 0.000 0.263 457 G C 0.899 175.637 174.900 -0.269 0.000 1.060 457 G CA -0.071 44.906 45.100 -0.204 0.000 0.793 457 G HN 0.358 nan 8.290 nan 0.000 0.532 458 V N -0.034 119.746 119.914 -0.224 0.000 2.809 458 V HA 0.011 4.131 4.120 -0.000 0.000 0.256 458 V C 1.776 177.769 176.094 -0.168 0.000 1.080 458 V CA 1.134 63.329 62.300 -0.175 0.000 1.102 458 V CB -0.427 31.197 31.823 -0.332 0.000 0.705 458 V HN 0.546 nan 8.190 nan 0.000 0.475 459 Y N 0.334 120.681 120.300 0.078 0.000 2.490 459 Y HA 0.118 4.668 4.550 -0.000 0.000 0.281 459 Y C 1.879 177.811 175.900 0.053 0.000 1.174 459 Y CA 0.686 58.844 58.100 0.098 0.000 1.295 459 Y CB -0.060 38.450 38.460 0.083 0.000 1.062 459 Y HN 0.431 nan 8.280 nan 0.000 0.522 460 T N -3.845 110.755 114.554 0.077 0.000 3.228 460 T HA 0.224 4.574 4.350 -0.000 0.000 0.278 460 T C -0.264 174.342 174.700 -0.158 0.000 1.014 460 T CA -0.325 61.803 62.100 0.046 0.000 0.904 460 T CB -0.899 68.049 68.868 0.133 0.000 1.110 460 T HN -0.097 nan 8.240 nan 0.000 0.541 461 F N 2.413 122.339 119.950 -0.041 0.000 2.462 461 F HA 0.381 4.908 4.527 -0.000 0.000 0.360 461 F C 0.946 176.691 175.800 -0.093 0.000 1.134 461 F CA -1.537 56.347 58.000 -0.193 0.000 1.148 461 F CB 0.307 39.240 39.000 -0.113 0.000 1.147 461 F HN 0.146 nan 8.300 nan 0.000 0.550 462 L N 3.211 124.453 121.223 0.031 0.000 2.912 462 L HA 0.149 4.489 4.340 -0.000 0.000 0.246 462 L C 0.520 177.418 176.870 0.046 0.000 1.371 462 L CA 0.102 54.964 54.840 0.036 0.000 1.196 462 L CB -0.847 41.214 42.059 0.002 0.000 1.596 462 L HN 0.522 nan 8.230 nan 0.000 0.429 463 S N -0.698 115.047 115.700 0.074 0.000 2.556 463 S HA 0.538 5.008 4.470 -0.000 0.000 0.271 463 S C 0.316 174.937 174.600 0.036 0.000 1.135 463 S CA -0.181 58.045 58.200 0.043 0.000 0.858 463 S CB 1.889 65.106 63.200 0.028 0.000 1.114 463 S HN 0.224 nan 8.310 nan 0.000 0.468 464 S N 0.956 116.667 115.700 0.018 0.000 2.937 464 S HA 0.233 4.702 4.470 -0.000 0.000 0.252 464 S C 0.543 175.141 174.600 -0.002 0.000 1.022 464 S CA 0.155 58.364 58.200 0.014 0.000 1.079 464 S CB -0.581 62.632 63.200 0.022 0.000 1.035 464 S HN 1.058 nan 8.310 nan 0.000 0.594 465 T N 0.542 115.089 114.554 -0.013 0.000 2.791 465 T HA 0.263 4.613 4.350 -0.000 0.000 0.323 465 T C 1.195 175.878 174.700 -0.028 0.000 1.082 465 T CA -0.226 61.862 62.100 -0.020 0.000 1.084 465 T CB 0.330 69.182 68.868 -0.026 0.000 0.992 465 T HN 0.151 nan 8.240 nan 0.000 0.547 466 L N 0.660 121.867 121.223 -0.027 0.000 2.046 466 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 466 L C 2.666 179.508 176.870 -0.046 0.000 1.077 466 L CA 1.942 56.764 54.840 -0.030 0.000 0.747 466 L CB -0.982 41.061 42.059 -0.026 0.000 0.896 466 L HN 0.896 nan 8.230 nan 0.000 0.432 467 K N -1.021 119.345 120.400 -0.057 0.000 2.063 467 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 467 K C 2.044 178.578 176.600 -0.110 0.000 1.048 467 K CA 1.700 57.938 56.287 -0.081 0.000 0.928 467 K CB -0.138 32.313 32.500 -0.081 0.000 0.713 467 K HN 0.407 nan 8.250 nan 0.000 0.442 468 S N 0.981 116.613 115.700 -0.112 0.000 2.399 468 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 468 S C 1.758 176.279 174.600 -0.132 0.000 1.022 468 S CA 0.989 59.090 58.200 -0.166 0.000 0.983 468 S CB -0.152 62.971 63.200 -0.127 0.000 0.803 468 S HN 0.255 nan 8.310 nan 0.000 0.480 469 L N 1.185 122.367 121.223 -0.068 0.000 2.109 469 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 469 L C 2.427 179.279 176.870 -0.030 0.000 1.086 469 L CA 1.114 55.936 54.840 -0.029 0.000 0.760 469 L CB -0.573 41.480 42.059 -0.009 0.000 0.910 469 L HN 0.328 nan 8.230 nan 0.000 0.437 470 E N -0.201 119.970 120.200 -0.050 0.000 2.150 470 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 470 E C 2.004 178.573 176.600 -0.052 0.000 0.985 470 E CA 0.639 57.012 56.400 -0.044 0.000 0.814 470 E CB 0.048 29.711 29.700 -0.063 0.000 0.752 470 E HN 0.443 nan 8.360 nan 0.000 0.466 471 E N 1.388 121.521 120.200 -0.112 0.000 2.028 471 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 471 E C 1.968 178.499 176.600 -0.116 0.000 0.988 471 E CA 0.916 57.223 56.400 -0.155 0.000 0.799 471 E CB -0.068 29.439 29.700 -0.322 0.000 0.755 471 E HN 0.230 nan 8.360 nan 0.000 0.447 472 K N 0.809 121.131 120.400 -0.131 0.000 2.097 472 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 472 K C 1.965 178.581 176.600 0.028 0.000 1.049 472 K CA 1.464 57.710 56.287 -0.069 0.000 0.933 472 K CB -0.185 32.335 32.500 0.034 0.000 0.717 472 K HN 0.055 nan 8.250 nan 0.000 0.442 473 D N 0.540 120.986 120.400 0.076 0.000 2.092 473 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 473 D C 1.976 178.336 176.300 0.100 0.000 0.994 473 D CA 1.435 55.504 54.000 0.115 0.000 0.828 473 D CB -0.022 40.824 40.800 0.077 0.000 0.963 473 D HN 0.227 nan 8.370 nan 0.000 0.450 474 H N -0.049 119.004 119.070 -0.028 0.000 2.319 474 H HA -0.100 4.456 4.556 -0.000 0.000 0.297 474 H C 2.084 177.385 175.328 -0.045 0.000 1.097 474 H CA 2.006 58.030 56.048 -0.041 0.000 1.285 474 H CB -0.466 29.253 29.762 -0.072 0.000 1.368 474 H HN 0.258 nan 8.280 nan 0.000 0.495 475 I N -0.308 120.176 120.570 -0.142 0.000 2.163 475 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 475 I C 2.226 178.210 176.117 -0.222 0.000 1.085 475 I CA 1.520 62.682 61.300 -0.230 0.000 1.347 475 I CB -0.420 37.443 38.000 -0.228 0.000 1.044 475 I HN 0.436 nan 8.210 nan 0.000 0.408 476 H N 0.616 119.654 119.070 -0.053 0.000 2.491 476 H HA -0.031 4.525 4.556 -0.000 0.000 0.290 476 H C 2.371 177.671 175.328 -0.046 0.000 1.050 476 H CA 1.040 57.068 56.048 -0.033 0.000 1.309 476 H CB -0.077 29.683 29.762 -0.003 0.000 1.392 476 H HN 0.324 nan 8.280 nan 0.000 0.554 477 R N -0.203 120.308 120.500 0.019 0.000 2.093 477 R HA -0.031 4.309 4.340 -0.000 0.000 0.224 477 R C 2.432 178.686 176.300 -0.078 0.000 1.101 477 R CA 0.679 56.767 56.100 -0.021 0.000 0.979 477 R CB 0.082 30.368 30.300 -0.024 0.000 0.877 477 R HN 0.028 nan 8.270 nan 0.000 0.441 478 V N 1.308 121.115 119.914 -0.178 0.000 2.307 478 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 478 V C 2.243 178.291 176.094 -0.076 0.000 1.045 478 V CA 1.556 63.757 62.300 -0.164 0.000 1.024 478 V CB -0.417 31.260 31.823 -0.244 0.000 0.651 478 V HN 0.278 nan 8.190 nan 0.000 0.449 479 L N -0.067 121.126 121.223 -0.050 0.000 2.042 479 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 479 L C 2.413 179.295 176.870 0.020 0.000 1.076 479 L CA 1.672 56.513 54.840 0.001 0.000 0.749 479 L CB -0.741 41.343 42.059 0.041 0.000 0.893 479 L HN 0.358 nan 8.230 nan 0.000 0.432 480 D N -0.223 120.192 120.400 0.025 0.000 2.144 480 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 480 D C 2.230 178.536 176.300 0.011 0.000 0.984 480 D CA 0.953 54.969 54.000 0.026 0.000 0.834 480 D CB -0.051 40.765 40.800 0.027 0.000 0.955 480 D HN 0.140 nan 8.370 nan 0.000 0.465 481 K N 0.553 120.948 120.400 -0.008 0.000 2.097 481 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 481 K C 2.277 178.870 176.600 -0.012 0.000 1.049 481 K CA 0.347 56.625 56.287 -0.016 0.000 0.933 481 K CB -0.302 32.179 32.500 -0.032 0.000 0.717 481 K HN 0.300 nan 8.250 nan 0.000 0.442 482 I N 0.772 121.335 120.570 -0.011 0.000 2.394 482 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 482 I C 1.967 178.091 176.117 0.013 0.000 1.136 482 I CA 1.005 62.301 61.300 -0.006 0.000 1.425 482 I CB -0.459 37.536 38.000 -0.009 0.000 1.079 482 I HN 0.100 nan 8.210 nan 0.000 0.425 483 T N 0.189 114.756 114.554 0.022 0.000 2.737 483 T HA -0.153 4.197 4.350 -0.000 0.000 0.265 483 T C 1.504 176.227 174.700 0.040 0.000 1.038 483 T CA 1.416 63.537 62.100 0.036 0.000 1.144 483 T CB -0.265 68.628 68.868 0.041 0.000 0.866 483 T HN 0.293 nan 8.240 nan 0.000 0.434 484 D N 0.980 121.399 120.400 0.031 0.000 2.149 484 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 484 D C 2.285 178.619 176.300 0.056 0.000 0.990 484 D CA 1.200 55.223 54.000 0.037 0.000 0.839 484 D CB -0.580 40.228 40.800 0.014 0.000 0.948 484 D HN 0.331 nan 8.370 nan 0.000 0.460 485 T N 1.191 115.767 114.554 0.037 0.000 2.674 485 T HA -0.078 4.271 4.350 -0.000 0.000 0.265 485 T C 2.275 177.035 174.700 0.099 0.000 1.039 485 T CA 0.506 62.641 62.100 0.058 0.000 1.150 485 T CB -0.390 68.489 68.868 0.018 0.000 0.864 485 T HN 0.107 nan 8.240 nan 0.000 0.427 486 L N 0.529 121.788 121.223 0.060 0.000 2.013 486 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 486 L C 2.534 179.441 176.870 0.061 0.000 1.073 486 L CA 1.041 55.912 54.840 0.051 0.000 0.753 486 L CB -0.554 41.529 42.059 0.040 0.000 0.890 486 L HN 0.251 nan 8.230 nan 0.000 0.432 487 I N -0.643 119.970 120.570 0.071 0.000 2.226 487 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 487 I C 2.508 178.668 176.117 0.070 0.000 1.100 487 I CA 1.699 63.038 61.300 0.065 0.000 1.374 487 I CB -1.223 36.819 38.000 0.070 0.000 1.057 487 I HN 0.383 nan 8.210 nan 0.000 0.413 488 H N 1.348 120.423 119.070 0.009 0.000 2.290 488 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 488 H C 2.215 177.546 175.328 0.005 0.000 1.087 488 H CA 1.870 57.922 56.048 0.006 0.000 1.291 488 H CB -0.349 29.416 29.762 0.004 0.000 1.369 488 H HN 0.223 nan 8.280 nan 0.000 0.492 489 L N -0.588 120.642 121.223 0.012 0.000 2.187 489 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 489 L C 2.443 179.273 176.870 -0.067 0.000 1.100 489 L CA 1.386 56.200 54.840 -0.044 0.000 0.765 489 L CB -0.320 41.754 42.059 0.024 0.000 0.904 489 L HN 0.442 nan 8.230 nan 0.000 0.437 490 M N -1.387 118.186 119.600 -0.045 0.000 2.357 490 M HA -0.012 4.468 4.480 -0.000 0.000 0.266 490 M C 2.527 178.791 176.300 -0.060 0.000 1.095 490 M CA 1.230 56.508 55.300 -0.037 0.000 1.156 490 M CB -0.303 32.290 32.600 -0.011 0.000 1.365 490 M HN 0.235 nan 8.290 nan 0.000 0.447 491 A N 1.053 123.826 122.820 -0.078 0.000 1.877 491 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 491 A C 2.164 179.685 177.584 -0.105 0.000 1.186 491 A CA 1.537 53.526 52.037 -0.080 0.000 0.620 491 A CB -0.496 18.461 19.000 -0.072 0.000 0.822 491 A HN 0.330 nan 8.150 nan 0.000 0.443 492 K N -0.208 120.087 120.400 -0.175 0.000 2.020 492 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 492 K C 2.205 178.753 176.600 -0.088 0.000 1.050 492 K CA 1.393 57.584 56.287 -0.159 0.000 0.929 492 K CB -0.675 31.692 32.500 -0.221 0.000 0.714 492 K HN 0.453 nan 8.250 nan 0.000 0.443 493 A N 0.334 123.110 122.820 -0.073 0.000 2.131 493 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 493 A C 1.640 179.204 177.584 -0.034 0.000 1.158 493 A CA 1.911 53.923 52.037 -0.042 0.000 0.665 493 A CB -0.530 18.452 19.000 -0.030 0.000 0.795 493 A HN 0.554 nan 8.150 nan 0.000 0.460 494 G N -2.443 106.333 108.800 -0.040 0.000 2.179 494 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 494 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 494 G C 0.092 174.974 174.900 -0.031 0.000 0.990 494 G CA 0.010 45.091 45.100 -0.031 0.000 0.646 494 G HN 0.414 nan 8.290 nan 0.000 0.517 495 L N 2.400 123.602 121.223 -0.034 0.000 2.426 495 L HA 0.429 4.769 4.340 -0.000 0.000 0.271 495 L C 1.771 178.613 176.870 -0.046 0.000 1.169 495 L CA 0.200 55.018 54.840 -0.037 0.000 0.836 495 L CB 0.609 42.646 42.059 -0.036 0.000 1.112 495 L HN 0.430 nan 8.230 nan 0.000 0.465 496 T N -0.694 113.827 114.554 -0.054 0.000 2.698 496 T HA 0.171 4.521 4.350 -0.000 0.000 0.295 496 T C 1.305 175.951 174.700 -0.090 0.000 1.007 496 T CA -0.657 61.406 62.100 -0.061 0.000 0.980 496 T CB 0.766 69.598 68.868 -0.061 0.000 1.036 496 T HN 0.469 nan 8.240 nan 0.000 0.526 497 L N 0.013 121.183 121.223 -0.089 0.000 2.093 497 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 497 L C 3.230 179.920 176.870 -0.299 0.000 1.085 497 L CA 1.432 56.206 54.840 -0.111 0.000 0.755 497 L CB -0.519 41.514 42.059 -0.044 0.000 0.904 497 L HN 0.830 nan 8.230 nan 0.000 0.435 498 Q N -0.171 119.430 119.800 -0.331 0.000 2.046 498 Q HA -0.238 4.102 4.340 -0.000 0.000 0.200 498 Q C 2.159 177.812 176.000 -0.579 0.000 0.975 498 Q CA 1.459 56.888 55.803 -0.623 0.000 0.836 498 Q CB 0.065 28.672 28.738 -0.219 0.000 0.896 498 Q HN 0.534 nan 8.270 nan 0.000 0.428 499 Q N -0.249 119.396 119.800 -0.258 0.000 2.226 499 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 499 Q C 2.037 177.964 176.000 -0.121 0.000 0.975 499 Q CA 1.199 56.917 55.803 -0.142 0.000 0.866 499 Q CB 0.070 28.762 28.738 -0.077 0.000 0.915 499 Q HN 0.472 nan 8.270 nan 0.000 0.440 500 Q N -0.159 119.547 119.800 -0.156 0.000 1.990 500 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 500 Q C 2.120 178.121 176.000 0.002 0.000 0.980 500 Q CA 1.592 57.356 55.803 -0.065 0.000 0.832 500 Q CB -0.229 28.480 28.738 -0.048 0.000 0.897 500 Q HN 0.720 nan 8.270 nan 0.000 0.427 501 H N -0.536 118.546 119.070 0.020 0.000 2.456 501 H HA -0.047 4.509 4.556 -0.000 0.000 0.296 501 H C 1.626 176.968 175.328 0.023 0.000 1.079 501 H CA 0.773 56.834 56.048 0.022 0.000 1.322 501 H CB 0.065 29.838 29.762 0.019 0.000 1.388 501 H HN 0.306 nan 8.280 nan 0.000 0.538 502 Q N 0.721 120.657 119.800 0.227 0.000 2.083 502 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 502 Q C 2.528 178.589 176.000 0.100 0.000 0.969 502 Q CA 0.641 56.557 55.803 0.188 0.000 0.838 502 Q CB 0.102 28.901 28.738 0.101 0.000 0.900 502 Q HN 0.421 nan 8.270 nan 0.000 0.436 503 R N 0.449 120.987 120.500 0.063 0.000 2.092 503 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 503 R C 2.237 178.583 176.300 0.076 0.000 1.119 503 R CA 0.658 56.794 56.100 0.061 0.000 0.970 503 R CB -0.130 30.194 30.300 0.041 0.000 0.864 503 R HN 0.175 nan 8.270 nan 0.000 0.440 504 L N 0.745 122.017 121.223 0.081 0.000 2.012 504 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 504 L C 2.215 179.136 176.870 0.084 0.000 1.073 504 L CA 2.255 57.144 54.840 0.082 0.000 0.748 504 L CB -0.776 41.336 42.059 0.088 0.000 0.891 504 L HN 0.208 nan 8.230 nan 0.000 0.431 505 A N -1.125 121.748 122.820 0.088 0.000 1.883 505 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 505 A C 2.218 179.844 177.584 0.070 0.000 1.186 505 A CA 1.946 54.027 52.037 0.073 0.000 0.624 505 A CB -0.712 18.329 19.000 0.068 0.000 0.822 505 A HN 0.659 nan 8.150 nan 0.000 0.444 506 Q N -0.531 119.314 119.800 0.075 0.000 2.096 506 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 506 Q C 2.109 178.167 176.000 0.097 0.000 0.982 506 Q CA 1.679 57.527 55.803 0.074 0.000 0.850 506 Q CB -0.336 28.446 28.738 0.075 0.000 0.901 506 Q HN 0.708 nan 8.270 nan 0.000 0.422 507 L N -0.059 121.233 121.223 0.115 0.000 2.044 507 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 507 L C 2.265 179.219 176.870 0.139 0.000 1.075 507 L CA 0.830 55.763 54.840 0.155 0.000 0.747 507 L CB -0.420 41.722 42.059 0.137 0.000 0.903 507 L HN 0.271 nan 8.230 nan 0.000 0.435 508 L N -0.381 120.905 121.223 0.104 0.000 2.083 508 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 508 L C 2.462 179.384 176.870 0.086 0.000 1.083 508 L CA 1.079 55.975 54.840 0.093 0.000 0.752 508 L CB -0.457 41.649 42.059 0.079 0.000 0.899 508 L HN 0.314 nan 8.230 nan 0.000 0.433 509 L N -0.409 120.858 121.223 0.074 0.000 2.275 509 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 509 L C 2.427 179.336 176.870 0.064 0.000 1.119 509 L CA 0.464 55.338 54.840 0.057 0.000 0.790 509 L CB -0.243 41.839 42.059 0.038 0.000 0.919 509 L HN 0.274 nan 8.230 nan 0.000 0.443 510 I N -0.176 120.443 120.570 0.082 0.000 2.439 510 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 510 I C 2.418 178.600 176.117 0.109 0.000 1.139 510 I CA 1.283 62.630 61.300 0.078 0.000 1.438 510 I CB -0.807 37.237 38.000 0.074 0.000 1.085 510 I HN 0.291 nan 8.210 nan 0.000 0.427 511 L N 0.974 122.266 121.223 0.114 0.000 2.127 511 L HA -0.216 4.123 4.340 -0.000 0.000 0.211 511 L C 2.726 179.645 176.870 0.083 0.000 1.089 511 L CA 1.656 56.556 54.840 0.102 0.000 0.757 511 L CB -0.659 41.459 42.059 0.099 0.000 0.899 511 L HN 0.352 nan 8.230 nan 0.000 0.434 512 S N -1.917 113.834 115.700 0.084 0.000 2.406 512 S HA -0.244 4.226 4.470 -0.000 0.000 0.228 512 S C 1.966 176.630 174.600 0.107 0.000 1.020 512 S CA 0.882 59.127 58.200 0.075 0.000 0.965 512 S CB -0.630 62.602 63.200 0.052 0.000 0.798 512 S HN 0.546 nan 8.310 nan 0.000 0.488 513 H N 1.110 120.192 119.070 0.021 0.000 2.428 513 H HA 0.168 4.724 4.556 -0.000 0.000 0.296 513 H C 1.919 177.283 175.328 0.060 0.000 1.062 513 H CA 1.280 57.351 56.048 0.038 0.000 1.350 513 H CB -0.058 29.699 29.762 -0.009 0.000 1.403 513 H HN 0.420 nan 8.280 nan 0.000 0.533 514 I N 0.633 121.169 120.570 -0.057 0.000 2.315 514 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 514 I C 2.802 178.855 176.117 -0.107 0.000 1.117 514 I CA 0.961 62.189 61.300 -0.120 0.000 1.404 514 I CB -0.181 37.811 38.000 -0.013 0.000 1.071 514 I HN 0.155 nan 8.210 nan 0.000 0.419 515 R N 0.639 121.120 120.500 -0.033 0.000 2.073 515 R HA -0.261 4.079 4.340 -0.000 0.000 0.234 515 R C 2.421 178.707 176.300 -0.023 0.000 1.134 515 R CA 1.891 57.978 56.100 -0.022 0.000 0.952 515 R CB -0.688 29.627 30.300 0.025 0.000 0.850 515 R HN 0.351 nan 8.270 nan 0.000 0.433 516 H N -0.122 118.885 119.070 -0.105 0.000 2.352 516 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 516 H C 1.781 177.022 175.328 -0.145 0.000 1.097 516 H CA 2.567 58.557 56.048 -0.098 0.000 1.311 516 H CB -0.123 29.606 29.762 -0.056 0.000 1.377 516 H HN 0.222 nan 8.280 nan 0.000 0.504 517 M N -1.118 118.306 119.600 -0.294 0.000 2.229 517 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 517 M C 2.601 178.759 176.300 -0.237 0.000 1.063 517 M CA 1.507 56.616 55.300 -0.319 0.000 1.114 517 M CB -0.164 32.246 32.600 -0.316 0.000 1.387 517 M HN 0.278 nan 8.290 nan 0.000 0.420 518 S N 0.715 116.290 115.700 -0.208 0.000 2.355 518 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 518 S C 1.641 176.138 174.600 -0.171 0.000 1.031 518 S CA 1.330 59.404 58.200 -0.210 0.000 0.993 518 S CB -0.249 62.818 63.200 -0.221 0.000 0.859 518 S HN 0.453 nan 8.310 nan 0.000 0.453 519 N N 1.523 120.132 118.700 -0.151 0.000 2.069 519 N HA -0.074 4.666 4.740 -0.000 0.000 0.191 519 N C 1.687 177.128 175.510 -0.114 0.000 1.031 519 N CA 1.035 54.017 53.050 -0.113 0.000 0.852 519 N CB -0.343 38.095 38.487 -0.082 0.000 1.018 519 N HN 0.366 nan 8.380 nan 0.000 0.423 520 K N 0.572 120.858 120.400 -0.189 0.000 2.097 520 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 520 K C 2.055 178.636 176.600 -0.031 0.000 1.049 520 K CA 0.961 57.168 56.287 -0.134 0.000 0.933 520 K CB -0.759 31.611 32.500 -0.217 0.000 0.717 520 K HN 0.274 nan 8.250 nan 0.000 0.442 521 G N 1.043 109.809 108.800 -0.058 0.000 2.408 521 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 521 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 521 G C 1.532 176.472 174.900 0.067 0.000 1.150 521 G CA 0.374 45.472 45.100 -0.003 0.000 0.776 521 G HN 0.104 nan 8.290 nan 0.000 0.542 522 M N 0.623 120.235 119.600 0.020 0.000 2.159 522 M HA -0.007 4.473 4.480 -0.000 0.000 0.263 522 M C 2.287 178.674 176.300 0.145 0.000 1.063 522 M CA 1.025 56.377 55.300 0.086 0.000 1.110 522 M CB -1.020 31.594 32.600 0.023 0.000 1.374 522 M HN 0.372 nan 8.290 nan 0.000 0.411 523 E N -0.892 119.367 120.200 0.097 0.000 2.077 523 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 523 E C 2.145 178.848 176.600 0.171 0.000 0.989 523 E CA 0.963 57.432 56.400 0.115 0.000 0.800 523 E CB -0.256 29.480 29.700 0.061 0.000 0.746 523 E HN 0.507 nan 8.360 nan 0.000 0.452 524 H N 1.207 120.327 119.070 0.083 0.000 2.299 524 H HA -0.072 4.484 4.556 -0.000 0.000 0.302 524 H C 2.268 177.661 175.328 0.108 0.000 1.078 524 H CA 1.190 57.288 56.048 0.083 0.000 1.323 524 H CB -0.298 29.504 29.762 0.067 0.000 1.381 524 H HN 0.167 nan 8.280 nan 0.000 0.498 525 L N 0.084 121.511 121.223 0.339 0.000 1.989 525 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 525 L C 2.366 179.358 176.870 0.203 0.000 1.071 525 L CA 1.905 56.917 54.840 0.287 0.000 0.749 525 L CB -0.649 41.592 42.059 0.303 0.000 0.890 525 L HN 0.279 nan 8.230 nan 0.000 0.431 526 Y N 0.272 120.631 120.300 0.097 0.000 2.651 526 Y HA -0.203 4.347 4.550 -0.000 0.000 0.296 526 Y C 2.626 178.537 175.900 0.019 0.000 1.150 526 Y CA 1.298 59.435 58.100 0.062 0.000 1.348 526 Y CB -0.061 38.436 38.460 0.062 0.000 0.983 526 Y HN 0.408 nan 8.280 nan 0.000 0.555 527 S N -1.705 114.014 115.700 0.031 0.000 2.503 527 S HA -0.022 4.448 4.470 -0.000 0.000 0.217 527 S C 1.549 176.076 174.600 -0.123 0.000 0.999 527 S CA 0.319 58.481 58.200 -0.064 0.000 0.914 527 S CB -0.109 63.045 63.200 -0.076 0.000 0.782 527 S HN 0.261 nan 8.310 nan 0.000 0.520 528 M N 1.790 121.329 119.600 -0.102 0.000 2.206 528 M HA 0.344 4.824 4.480 -0.000 0.000 0.249 528 M C 0.895 177.145 176.300 -0.082 0.000 1.125 528 M CA 0.845 56.099 55.300 -0.077 0.000 1.166 528 M CB -1.434 31.153 32.600 -0.022 0.000 1.266 528 M HN 0.173 nan 8.290 nan 0.000 0.445 529 K N 1.755 122.117 120.400 -0.063 0.000 2.339 529 K HA 0.070 4.390 4.320 -0.000 0.000 0.260 529 K C 0.429 176.947 176.600 -0.137 0.000 0.989 529 K CA 0.263 56.508 56.287 -0.070 0.000 0.888 529 K CB 0.088 32.568 32.500 -0.035 0.000 0.983 529 K HN 0.443 nan 8.250 nan 0.000 0.515 530 S N -0.342 115.293 115.700 -0.108 0.000 2.607 530 S HA 0.262 4.732 4.470 -0.000 0.000 0.303 530 S C -0.087 174.453 174.600 -0.101 0.000 1.086 530 S CA -1.054 57.071 58.200 -0.126 0.000 0.995 530 S CB 1.528 64.680 63.200 -0.079 0.000 1.084 530 S HN 0.469 nan 8.310 nan 0.000 0.507 531 K N 0.792 121.133 120.400 -0.097 0.000 2.732 531 K HA 0.063 4.383 4.320 -0.000 0.000 0.206 531 K C 0.131 176.721 176.600 -0.015 0.000 0.992 531 K CA 0.546 56.809 56.287 -0.040 0.000 1.035 531 K CB -1.102 31.387 32.500 -0.017 0.000 0.843 531 K HN 0.511 nan 8.250 nan 0.000 0.488 532 N N 0.792 119.478 118.700 -0.023 0.000 2.790 532 N HA 0.213 4.953 4.740 -0.000 0.000 0.256 532 N C -1.818 173.687 175.510 -0.009 0.000 1.409 532 N CA -0.514 52.530 53.050 -0.011 0.000 0.799 532 N CB 0.954 39.434 38.487 -0.013 0.000 1.170 532 N HN 0.046 nan 8.380 nan 0.000 0.507 533 V N 1.658 121.571 119.914 -0.001 0.000 2.966 533 V HA 0.308 4.428 4.120 -0.000 0.000 0.288 533 V C -0.558 175.542 176.094 0.009 0.000 1.380 533 V CA -0.826 61.474 62.300 -0.000 0.000 0.966 533 V CB 1.662 33.482 31.823 -0.005 0.000 1.115 533 V HN 0.164 nan 8.190 nan 0.000 0.436 534 V N 5.081 125.000 119.914 0.008 0.000 2.613 534 V HA 0.191 4.311 4.120 -0.000 0.000 0.289 534 V C -1.539 174.568 176.094 0.021 0.000 0.985 534 V CA -0.475 61.834 62.300 0.015 0.000 1.181 534 V CB -0.753 31.074 31.823 0.006 0.000 0.883 534 V HN 0.890 nan 8.190 nan 0.000 0.465 535 P HA -0.045 nan 4.420 nan 0.000 0.262 535 P C 0.865 178.203 177.300 0.063 0.000 1.182 535 P CA -0.250 62.889 63.100 0.066 0.000 0.761 535 P CB 1.105 32.858 31.700 0.089 0.000 0.795 536 L N 4.634 125.876 121.223 0.030 0.000 2.171 536 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 536 L C 2.297 179.172 176.870 0.009 0.000 1.084 536 L CA 1.895 56.712 54.840 -0.039 0.000 0.771 536 L CB -1.677 40.321 42.059 -0.102 0.000 0.890 536 L HN 0.395 nan 8.230 nan 0.000 0.437 537 Y N 0.637 120.923 120.300 -0.023 0.000 2.081 537 Y HA -0.342 4.208 4.550 -0.000 0.000 0.280 537 Y C 2.263 178.158 175.900 -0.008 0.000 1.163 537 Y CA 2.328 60.423 58.100 -0.008 0.000 1.135 537 Y CB -0.436 38.022 38.460 -0.003 0.000 0.970 537 Y HN 0.384 nan 8.280 nan 0.000 0.498 538 D N -0.061 120.374 120.400 0.059 0.000 2.097 538 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 538 D C 2.192 178.446 176.300 -0.076 0.000 0.989 538 D CA 1.415 55.408 54.000 -0.011 0.000 0.827 538 D CB -0.830 40.009 40.800 0.065 0.000 0.966 538 D HN 0.386 nan 8.370 nan 0.000 0.456 539 L N 0.715 121.899 121.223 -0.065 0.000 2.012 539 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 539 L C 2.146 178.955 176.870 -0.102 0.000 1.073 539 L CA 1.483 56.276 54.840 -0.078 0.000 0.748 539 L CB -0.711 41.294 42.059 -0.089 0.000 0.891 539 L HN 0.038 nan 8.230 nan 0.000 0.431 540 L N -1.391 119.751 121.223 -0.135 0.000 2.012 540 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 540 L C 2.580 179.363 176.870 -0.145 0.000 1.073 540 L CA 1.563 56.323 54.840 -0.132 0.000 0.748 540 L CB -0.617 41.356 42.059 -0.144 0.000 0.891 540 L HN 0.365 nan 8.230 nan 0.000 0.431 541 L N 0.052 121.132 121.223 -0.237 0.000 1.989 541 L HA -0.279 4.061 4.340 -0.000 0.000 0.211 541 L C 2.685 179.498 176.870 -0.094 0.000 1.071 541 L CA 1.849 56.571 54.840 -0.196 0.000 0.749 541 L CB -0.198 41.705 42.059 -0.259 0.000 0.890 541 L HN 0.341 nan 8.230 nan 0.000 0.431 542 E N 0.284 120.436 120.200 -0.081 0.000 2.070 542 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 542 E C 2.045 178.603 176.600 -0.069 0.000 1.004 542 E CA 2.277 58.642 56.400 -0.058 0.000 0.805 542 E CB -0.339 29.333 29.700 -0.046 0.000 0.744 542 E HN 0.500 nan 8.360 nan 0.000 0.451 543 M N -0.371 119.188 119.600 -0.069 0.000 2.254 543 M HA -0.023 4.457 4.480 -0.000 0.000 0.265 543 M C 2.346 178.611 176.300 -0.058 0.000 1.066 543 M CA 0.990 56.250 55.300 -0.067 0.000 1.123 543 M CB -0.161 32.405 32.600 -0.057 0.000 1.388 543 M HN 0.167 nan 8.290 nan 0.000 0.425 544 L N -0.202 120.995 121.223 -0.043 0.000 2.156 544 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 544 L C 0.879 177.728 176.870 -0.034 0.000 1.095 544 L CA 0.562 55.393 54.840 -0.015 0.000 0.770 544 L CB -0.226 41.839 42.059 0.010 0.000 0.914 544 L HN 0.183 nan 8.230 nan 0.000 0.439 545 D N 1.123 121.491 120.400 -0.052 0.000 2.619 545 D HA 0.245 4.885 4.640 -0.000 0.000 0.224 545 D C -0.028 176.217 176.300 -0.092 0.000 1.133 545 D CA -0.066 53.900 54.000 -0.057 0.000 1.017 545 D CB 0.263 41.038 40.800 -0.042 0.000 1.077 545 D HN 0.119 nan 8.370 nan 0.000 0.503 546 A N 2.743 125.494 122.820 -0.115 0.000 2.304 546 A HA 0.553 4.873 4.320 -0.000 0.000 0.301 546 A C -0.033 177.452 177.584 -0.164 0.000 1.132 546 A CA -0.657 51.249 52.037 -0.218 0.000 0.819 546 A CB 0.383 19.253 19.000 -0.216 0.000 1.094 546 A HN 0.724 nan 8.150 nan 0.000 0.492 547 H N -0.284 118.724 119.070 -0.104 0.000 2.490 547 H HA 0.662 5.218 4.556 -0.000 0.000 0.354 547 H C -0.321 174.942 175.328 -0.108 0.000 1.365 547 H CA -1.002 54.986 56.048 -0.099 0.000 1.413 547 H CB 0.338 30.036 29.762 -0.107 0.000 1.631 547 H HN 0.507 nan 8.280 nan 0.000 0.607 548 R N 0.542 121.145 120.500 0.171 0.000 2.997 548 R HA 0.199 4.539 4.340 -0.000 0.000 0.358 548 R C -0.063 176.272 176.300 0.058 0.000 1.191 548 R CA -0.168 55.988 56.100 0.094 0.000 1.113 548 R CB 0.253 30.575 30.300 0.038 0.000 1.433 548 R HN 0.323 nan 8.270 nan 0.000 0.584 549 L N -0.497 120.754 121.223 0.046 0.000 2.286 549 L HA 0.088 4.428 4.340 -0.000 0.000 0.203 549 L C 1.045 177.982 176.870 0.112 0.000 1.068 549 L CA 1.245 56.041 54.840 -0.074 0.000 0.811 549 L CB -0.285 41.523 42.059 -0.418 0.000 0.989 549 L HN 0.382 nan 8.230 nan 0.000 0.467 550 H N 0.210 119.343 119.070 0.105 0.000 3.792 550 H HA 0.342 4.898 4.556 -0.000 0.000 0.216 550 H C 0.887 176.247 175.328 0.055 0.000 1.525 550 H CA -0.309 55.787 56.048 0.079 0.000 1.309 550 H CB -0.147 29.677 29.762 0.104 0.000 1.540 550 H HN 0.297 nan 8.280 nan 0.000 0.711 551 A N 0.000 122.903 122.820 0.139 0.000 2.254 551 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 551 A CA 0.000 52.087 52.037 0.083 0.000 0.836 551 A CB 0.000 19.030 19.000 0.050 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486