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 2g5o_1_B DATA FIRST_RESID 304 DATA SEQUENCE NSLALSLTAD QMVSALLDAE PPILYSEYDP TRPFSEASMM GLLTNLADRE DATA SEQUENCE LVHMINWAKR VPGFVDLTLH DQVHLLEXAW LEILMIGLVW RSMEHPGKLL DATA SEQUENCE FAPNLLLDRN QGKXVEGMVE IFDMLLATSS RFRMMNLQGE EFVCLKSIIL DATA SEQUENCE LNSGVYTFLX XXXXXXXEKD HIHRVLDKIT DTLIHLMAKA GLTLQQQHQR DATA SEQUENCE LAQLLLILSH IRHMSNKGME HLYSMKXKNV VPLSDLLLEM LDAHRLH 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 0.000 175.469 175.510 -0.068 0.000 1.280 304 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 304 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 305 S N 0.286 115.977 115.700 -0.015 0.000 2.649 305 S HA 0.275 4.737 4.470 -0.014 0.000 0.274 305 S C 0.088 174.710 174.600 0.037 0.000 1.176 305 S CA -0.736 57.479 58.200 0.025 0.000 0.988 305 S CB 0.925 64.210 63.200 0.143 0.000 1.071 305 S HN 0.511 nan 8.310 nan 0.000 0.478 306 L N 3.498 124.735 121.223 0.024 0.000 2.642 306 L HA 0.063 4.395 4.340 -0.014 0.000 0.236 306 L C 2.203 179.084 176.870 0.018 0.000 1.169 306 L CA 1.564 56.413 54.840 0.015 0.000 0.851 306 L CB -2.012 40.052 42.059 0.008 0.000 0.968 306 L HN 0.819 nan 8.230 nan 0.000 0.453 307 A N -0.707 122.136 122.820 0.037 0.000 1.943 307 A HA 0.026 4.338 4.320 -0.014 0.000 0.213 307 A C 2.185 179.776 177.584 0.013 0.000 1.181 307 A CA 0.318 52.368 52.037 0.022 0.000 0.653 307 A CB -0.136 18.882 19.000 0.031 0.000 0.833 307 A HN 0.338 nan 8.150 nan 0.000 0.451 308 L N 0.654 121.897 121.223 0.033 0.000 2.376 308 L HA -0.068 4.264 4.340 -0.014 0.000 0.219 308 L C 2.130 179.004 176.870 0.008 0.000 1.133 308 L CA 1.412 56.266 54.840 0.024 0.000 0.816 308 L CB -0.160 41.928 42.059 0.048 0.000 0.933 308 L HN 0.583 nan 8.230 nan 0.000 0.449 309 S N -1.702 114.000 115.700 0.004 0.000 2.559 309 S HA 0.228 4.689 4.470 -0.014 0.000 0.226 309 S C 0.594 175.186 174.600 -0.013 0.000 1.000 309 S CA -0.503 57.695 58.200 -0.004 0.000 0.948 309 S CB -0.073 63.126 63.200 -0.001 0.000 0.870 309 S HN 0.128 nan 8.310 nan 0.000 0.497 310 L N 3.449 124.663 121.223 -0.016 0.000 2.483 310 L HA 0.210 4.542 4.340 -0.014 0.000 0.276 310 L C 1.299 178.143 176.870 -0.044 0.000 1.213 310 L CA -0.077 54.747 54.840 -0.027 0.000 0.843 310 L CB 0.562 42.605 42.059 -0.027 0.000 1.107 310 L HN 0.374 nan 8.230 nan 0.000 0.487 311 T N -0.316 114.204 114.554 -0.056 0.000 2.788 311 T HA 0.348 4.689 4.350 -0.014 0.000 0.280 311 T C 1.155 175.777 174.700 -0.129 0.000 0.984 311 T CA -0.196 61.848 62.100 -0.093 0.000 0.972 311 T CB 1.360 70.172 68.868 -0.092 0.000 1.039 311 T HN 0.639 nan 8.240 nan 0.000 0.530 312 A N 0.797 123.477 122.820 -0.234 0.000 1.883 312 A HA -0.094 4.218 4.320 -0.014 0.000 0.217 312 A C 2.070 179.543 177.584 -0.184 0.000 1.186 312 A CA 1.822 53.689 52.037 -0.283 0.000 0.624 312 A CB -1.147 17.454 19.000 -0.664 0.000 0.822 312 A HN 0.910 nan 8.150 nan 0.000 0.444 313 D N -0.558 119.730 120.400 -0.187 0.000 2.178 313 D HA -0.129 4.503 4.640 -0.014 0.000 0.201 313 D C 2.132 178.416 176.300 -0.027 0.000 0.980 313 D CA 1.359 55.330 54.000 -0.048 0.000 0.842 313 D CB -0.358 40.440 40.800 -0.004 0.000 0.948 313 D HN 0.649 nan 8.370 nan 0.000 0.472 314 Q N -0.477 119.297 119.800 -0.042 0.000 2.230 314 Q HA -0.056 4.275 4.340 -0.014 0.000 0.202 314 Q C 1.991 177.976 176.000 -0.025 0.000 0.963 314 Q CA 0.610 56.398 55.803 -0.025 0.000 0.866 314 Q CB -0.006 28.716 28.738 -0.026 0.000 0.931 314 Q HN 0.175 nan 8.270 nan 0.000 0.452 315 M N -0.040 119.537 119.600 -0.038 0.000 2.099 315 M HA -0.128 4.343 4.480 -0.014 0.000 0.262 315 M C 1.862 178.149 176.300 -0.021 0.000 1.067 315 M CA 1.458 56.737 55.300 -0.034 0.000 1.124 315 M CB -0.162 32.410 32.600 -0.045 0.000 1.353 315 M HN -0.011 nan 8.290 nan 0.000 0.410 316 V N -0.701 119.206 119.914 -0.012 0.000 2.255 316 V HA -0.265 3.846 4.120 -0.014 0.000 0.247 316 V C 2.503 178.604 176.094 0.012 0.000 1.051 316 V CA 2.147 64.449 62.300 0.003 0.000 1.018 316 V CB -1.298 30.539 31.823 0.022 0.000 0.641 316 V HN 0.633 nan 8.190 nan 0.000 0.445 317 S N -0.583 115.124 115.700 0.013 0.000 2.359 317 S HA -0.218 4.244 4.470 -0.014 0.000 0.224 317 S C 2.199 176.811 174.600 0.020 0.000 1.035 317 S CA 1.635 59.847 58.200 0.019 0.000 1.018 317 S CB -0.473 62.736 63.200 0.016 0.000 0.876 317 S HN 0.637 nan 8.310 nan 0.000 0.448 318 A N 1.259 124.084 122.820 0.009 0.000 1.892 318 A HA -0.098 4.213 4.320 -0.014 0.000 0.218 318 A C 2.161 179.755 177.584 0.016 0.000 1.188 318 A CA 1.721 53.761 52.037 0.006 0.000 0.631 318 A CB -0.863 18.130 19.000 -0.011 0.000 0.822 318 A HN 0.570 nan 8.150 nan 0.000 0.447 319 L N -0.957 120.276 121.223 0.016 0.000 2.156 319 L HA -0.069 4.263 4.340 -0.014 0.000 0.208 319 L C 2.465 179.385 176.870 0.084 0.000 1.095 319 L CA 0.513 55.380 54.840 0.045 0.000 0.770 319 L CB -0.390 41.681 42.059 0.020 0.000 0.914 319 L HN 0.366 nan 8.230 nan 0.000 0.439 320 L N -0.391 120.868 121.223 0.059 0.000 2.093 320 L HA -0.203 4.129 4.340 -0.014 0.000 0.208 320 L C 1.705 178.627 176.870 0.086 0.000 1.085 320 L CA 1.297 56.180 54.840 0.071 0.000 0.755 320 L CB -0.395 41.697 42.059 0.055 0.000 0.904 320 L HN 0.244 nan 8.230 nan 0.000 0.435 321 D N -0.225 120.220 120.400 0.075 0.000 2.289 321 D HA -0.038 4.594 4.640 -0.014 0.000 0.207 321 D C 2.070 178.431 176.300 0.102 0.000 0.966 321 D CA 0.834 54.880 54.000 0.077 0.000 0.868 321 D CB 0.111 40.944 40.800 0.056 0.000 0.943 321 D HN 0.246 nan 8.370 nan 0.000 0.514 322 A N 0.541 123.438 122.820 0.129 0.000 2.168 322 A HA -0.062 4.250 4.320 -0.014 0.000 0.215 322 A C 0.939 178.714 177.584 0.317 0.000 1.152 322 A CA 0.376 52.531 52.037 0.198 0.000 0.716 322 A CB -0.073 19.020 19.000 0.154 0.000 0.794 322 A HN -0.018 nan 8.150 nan 0.000 0.465 323 E N 1.491 121.828 120.200 0.228 0.000 2.608 323 E HA 0.059 4.400 4.350 -0.014 0.000 0.259 323 E C -2.136 174.528 176.600 0.107 0.000 0.951 323 E CA -0.949 55.540 56.400 0.149 0.000 0.945 323 E CB 0.213 29.982 29.700 0.114 0.000 0.916 323 E HN 0.376 nan 8.360 nan 0.000 0.477 324 P HA 0.241 nan 4.420 nan 0.000 0.276 324 P C -2.315 174.953 177.300 -0.053 0.000 1.244 324 P CA -1.176 61.928 63.100 0.006 0.000 0.801 324 P CB -0.114 31.573 31.700 -0.020 0.000 1.006 325 P HA 0.223 nan 4.420 nan 0.000 0.274 325 P C -0.166 177.059 177.300 -0.125 0.000 1.256 325 P CA -0.199 62.827 63.100 -0.123 0.000 0.795 325 P CB 0.550 32.142 31.700 -0.179 0.000 1.038 326 I N 1.224 121.746 120.570 -0.079 0.000 2.371 326 I HA 0.211 4.373 4.170 -0.014 0.000 0.290 326 I C 0.823 176.878 176.117 -0.104 0.000 1.028 326 I CA -0.293 60.948 61.300 -0.099 0.000 1.345 326 I CB -0.114 37.817 38.000 -0.114 0.000 1.407 326 I HN 0.235 nan 8.210 nan 0.000 0.501 327 L N 6.424 127.588 121.223 -0.097 0.000 2.358 327 L HA 0.434 4.765 4.340 -0.014 0.000 0.268 327 L C -0.607 176.214 176.870 -0.081 0.000 1.032 327 L CA -0.845 53.989 54.840 -0.010 0.000 0.805 327 L CB 0.981 43.070 42.059 0.050 0.000 1.253 327 L HN 0.331 nan 8.230 nan 0.000 0.452 328 Y N -0.215 120.118 120.300 0.055 0.000 2.419 328 Y HA 0.244 4.786 4.550 -0.013 0.000 0.328 328 Y C 0.684 176.635 175.900 0.086 0.000 1.162 328 Y CA 0.057 58.197 58.100 0.067 0.000 1.174 328 Y CB 2.003 40.499 38.460 0.061 0.000 1.228 328 Y HN 0.493 nan 8.280 nan 0.000 0.473 329 S N 1.096 116.945 115.700 0.248 0.000 2.592 329 S HA 0.068 4.530 4.470 -0.014 0.000 0.271 329 S C 0.203 174.941 174.600 0.230 0.000 1.326 329 S CA -0.785 57.543 58.200 0.213 0.000 1.024 329 S CB 0.281 63.606 63.200 0.209 0.000 0.921 329 S HN 0.717 nan 8.310 nan 0.000 0.527 330 E N 3.106 123.415 120.200 0.182 0.000 2.354 330 E HA 0.089 4.431 4.350 -0.014 0.000 0.260 330 E C -0.798 175.900 176.600 0.164 0.000 1.405 330 E CA -0.524 55.962 56.400 0.142 0.000 1.728 330 E CB -0.254 29.504 29.700 0.098 0.000 1.471 330 E HN 0.589 nan 8.360 nan 0.000 0.441 331 Y N 2.128 122.476 120.300 0.080 0.000 2.436 331 Y HA 0.144 4.686 4.550 -0.014 0.000 0.336 331 Y C -0.494 175.414 175.900 0.013 0.000 1.049 331 Y CA -1.063 57.075 58.100 0.063 0.000 1.294 331 Y CB 0.784 39.306 38.460 0.103 0.000 1.179 331 Y HN 0.078 nan 8.280 nan 0.000 0.520 332 D N 9.006 129.095 120.400 -0.518 0.000 2.443 332 D HA 0.253 4.885 4.640 -0.014 0.000 0.221 332 D C -2.275 173.448 176.300 -0.962 0.000 1.097 332 D CA -2.361 51.293 54.000 -0.578 0.000 0.865 332 D CB 1.328 41.964 40.800 -0.274 0.000 1.034 332 D HN 0.405 nan 8.370 nan 0.000 0.511 333 P HA 0.057 nan 4.420 nan 0.000 0.259 333 P C 0.552 177.644 177.300 -0.347 0.000 1.480 333 P CA 0.153 62.793 63.100 -0.766 0.000 0.842 333 P CB 0.229 31.699 31.700 -0.384 0.000 1.513 334 T N -1.636 112.728 114.554 -0.316 0.000 3.043 334 T HA 0.254 4.596 4.350 -0.014 0.000 0.272 334 T C 0.398 175.005 174.700 -0.154 0.000 0.990 334 T CA -0.123 61.867 62.100 -0.183 0.000 0.897 334 T CB 0.085 68.867 68.868 -0.143 0.000 1.111 334 T HN -0.014 nan 8.240 nan 0.000 0.529 335 R N 2.038 122.421 120.500 -0.194 0.000 2.670 335 R HA 0.641 4.973 4.340 -0.014 0.000 0.289 335 R C -2.814 173.388 176.300 -0.162 0.000 0.965 335 R CA -1.862 54.154 56.100 -0.139 0.000 0.899 335 R CB 0.853 31.086 30.300 -0.111 0.000 1.173 335 R HN 0.108 nan 8.270 nan 0.000 0.456 336 P HA 0.077 nan 4.420 nan 0.000 0.271 336 P C -0.727 176.560 177.300 -0.022 0.000 1.216 336 P CA -0.100 62.965 63.100 -0.060 0.000 0.776 336 P CB 0.358 32.060 31.700 0.003 0.000 0.881 337 F N 1.111 121.106 119.950 0.075 0.000 2.578 337 F HA 0.081 4.600 4.527 -0.013 0.000 0.376 337 F C 1.524 177.340 175.800 0.027 0.000 1.085 337 F CA 0.436 58.473 58.000 0.061 0.000 1.260 337 F CB 0.414 39.439 39.000 0.042 0.000 1.095 337 F HN 0.316 nan 8.300 nan 0.000 0.573 338 S N 1.799 117.645 115.700 0.244 0.000 2.726 338 S HA 0.270 4.732 4.470 -0.014 0.000 0.308 338 S C 0.845 175.499 174.600 0.089 0.000 1.115 338 S CA -0.782 57.494 58.200 0.126 0.000 0.965 338 S CB 1.673 64.920 63.200 0.079 0.000 1.145 338 S HN 0.757 nan 8.310 nan 0.000 0.532 339 E N 0.656 120.878 120.200 0.035 0.000 2.058 339 E HA -0.186 4.156 4.350 -0.014 0.000 0.194 339 E C 2.025 178.634 176.600 0.014 0.000 0.997 339 E CA 1.460 57.861 56.400 0.003 0.000 0.801 339 E CB -0.614 29.082 29.700 -0.007 0.000 0.746 339 E HN 0.766 nan 8.360 nan 0.000 0.450 340 A N 0.844 123.680 122.820 0.026 0.000 1.898 340 A HA -0.193 4.119 4.320 -0.014 0.000 0.216 340 A C 2.393 180.008 177.584 0.052 0.000 1.181 340 A CA 2.139 54.192 52.037 0.028 0.000 0.620 340 A CB -0.856 18.156 19.000 0.021 0.000 0.819 340 A HN 0.477 nan 8.150 nan 0.000 0.442 341 S N -0.591 115.161 115.700 0.088 0.000 2.383 341 S HA -0.190 4.272 4.470 -0.014 0.000 0.227 341 S C 2.112 176.816 174.600 0.173 0.000 1.026 341 S CA 1.667 59.947 58.200 0.134 0.000 0.981 341 S CB -0.533 62.765 63.200 0.163 0.000 0.818 341 S HN 0.587 nan 8.310 nan 0.000 0.472 342 M N 0.432 120.122 119.600 0.149 0.000 2.123 342 M HA 0.033 4.504 4.480 -0.014 0.000 0.263 342 M C 2.136 178.417 176.300 -0.032 0.000 1.069 342 M CA 1.486 56.802 55.300 0.027 0.000 1.133 342 M CB -0.245 32.234 32.600 -0.201 0.000 1.356 342 M HN 0.212 nan 8.290 nan 0.000 0.415 343 M N 0.388 119.978 119.600 -0.016 0.000 2.144 343 M HA -0.123 4.349 4.480 -0.014 0.000 0.260 343 M C 2.273 178.584 176.300 0.018 0.000 1.067 343 M CA 1.880 57.180 55.300 -0.000 0.000 1.095 343 M CB -2.032 30.580 32.600 0.020 0.000 1.365 343 M HN 0.546 nan 8.290 nan 0.000 0.406 344 G N -0.072 108.750 108.800 0.036 0.000 2.421 344 G HA2 -0.156 3.796 3.960 -0.014 0.000 0.216 344 G HA3 -0.156 3.796 3.960 -0.014 0.000 0.216 344 G C 1.714 176.647 174.900 0.054 0.000 1.171 344 G CA 0.413 45.541 45.100 0.047 0.000 0.775 344 G HN 0.388 nan 8.290 nan 0.000 0.543 345 L N -0.455 120.810 121.223 0.070 0.000 2.012 345 L HA -0.095 4.237 4.340 -0.014 0.000 0.210 345 L C 2.834 179.711 176.870 0.012 0.000 1.073 345 L CA 0.512 55.398 54.840 0.076 0.000 0.748 345 L CB -0.387 41.748 42.059 0.127 0.000 0.891 345 L HN 0.145 nan 8.230 nan 0.000 0.431 346 L N -0.370 120.818 121.223 -0.059 0.000 2.017 346 L HA -0.193 4.139 4.340 -0.014 0.000 0.208 346 L C 2.876 179.752 176.870 0.011 0.000 1.073 346 L CA 2.522 57.296 54.840 -0.109 0.000 0.745 346 L CB -1.304 40.646 42.059 -0.182 0.000 0.894 346 L HN 0.476 nan 8.230 nan 0.000 0.432 347 T N -3.814 110.763 114.554 0.039 0.000 2.942 347 T HA -0.137 4.205 4.350 -0.014 0.000 0.265 347 T C 1.868 176.606 174.700 0.064 0.000 1.062 347 T CA 0.934 63.076 62.100 0.071 0.000 1.139 347 T CB -0.504 68.404 68.868 0.067 0.000 0.883 347 T HN 0.270 nan 8.240 nan 0.000 0.468 348 N N 1.292 120.026 118.700 0.057 0.000 2.043 348 N HA -0.120 4.612 4.740 -0.014 0.000 0.193 348 N C 1.924 177.480 175.510 0.077 0.000 1.037 348 N CA 1.538 54.625 53.050 0.062 0.000 0.851 348 N CB -0.495 38.031 38.487 0.066 0.000 1.027 348 N HN 0.345 nan 8.380 nan 0.000 0.422 349 L N 1.444 122.718 121.223 0.085 0.000 2.046 349 L HA -0.006 4.326 4.340 -0.014 0.000 0.208 349 L C 2.468 179.411 176.870 0.121 0.000 1.077 349 L CA 1.888 56.792 54.840 0.106 0.000 0.747 349 L CB -1.189 40.934 42.059 0.106 0.000 0.896 349 L HN 0.235 nan 8.230 nan 0.000 0.432 350 A N -0.675 122.222 122.820 0.129 0.000 1.883 350 A HA -0.331 3.981 4.320 -0.014 0.000 0.217 350 A C 2.115 179.770 177.584 0.118 0.000 1.186 350 A CA 2.078 54.213 52.037 0.163 0.000 0.624 350 A CB -1.151 17.977 19.000 0.213 0.000 0.822 350 A HN 0.590 nan 8.150 nan 0.000 0.444 351 D N -1.092 119.351 120.400 0.072 0.000 2.123 351 D HA -0.176 4.456 4.640 -0.014 0.000 0.196 351 D C 2.160 178.490 176.300 0.049 0.000 0.992 351 D CA 1.569 55.586 54.000 0.028 0.000 0.833 351 D CB -0.085 40.724 40.800 0.016 0.000 0.954 351 D HN 0.444 nan 8.370 nan 0.000 0.455 352 R N -0.124 120.426 120.500 0.084 0.000 2.090 352 R HA -0.022 4.310 4.340 -0.014 0.000 0.228 352 R C 2.329 178.737 176.300 0.181 0.000 1.110 352 R CA 1.159 57.327 56.100 0.114 0.000 0.973 352 R CB -0.082 30.299 30.300 0.136 0.000 0.869 352 R HN 0.383 nan 8.270 nan 0.000 0.440 353 E N 0.486 120.795 120.200 0.181 0.000 2.110 353 E HA -0.197 4.145 4.350 -0.014 0.000 0.193 353 E C 1.864 178.569 176.600 0.175 0.000 0.988 353 E CA 0.757 57.277 56.400 0.200 0.000 0.804 353 E CB -0.045 29.746 29.700 0.152 0.000 0.745 353 E HN 0.093 nan 8.360 nan 0.000 0.458 354 L N 0.747 122.046 121.223 0.126 0.000 2.013 354 L HA -0.217 4.115 4.340 -0.014 0.000 0.212 354 L C 2.438 179.351 176.870 0.070 0.000 1.073 354 L CA 1.437 56.331 54.840 0.090 0.000 0.753 354 L CB -0.930 41.130 42.059 0.003 0.000 0.890 354 L HN 0.015 nan 8.230 nan 0.000 0.432 355 V N -1.122 118.805 119.914 0.022 0.000 2.332 355 V HA -0.322 3.790 4.120 -0.014 0.000 0.248 355 V C 2.500 178.551 176.094 -0.071 0.000 1.055 355 V CA 1.758 64.027 62.300 -0.053 0.000 1.038 355 V CB -0.973 30.770 31.823 -0.133 0.000 0.651 355 V HN 0.515 nan 8.190 nan 0.000 0.450 356 H N -0.939 118.181 119.070 0.084 0.000 2.423 356 H HA -0.027 4.521 4.556 -0.014 0.000 0.297 356 H C 2.224 177.639 175.328 0.145 0.000 1.075 356 H CA 1.842 57.950 56.048 0.101 0.000 1.342 356 H CB -0.062 29.747 29.762 0.079 0.000 1.395 356 H HN 0.398 nan 8.280 nan 0.000 0.530 357 M N 0.515 120.260 119.600 0.240 0.000 2.132 357 M HA -0.128 4.344 4.480 -0.014 0.000 0.263 357 M C 2.003 178.499 176.300 0.326 0.000 1.065 357 M CA 1.341 56.807 55.300 0.277 0.000 1.122 357 M CB -0.071 32.651 32.600 0.202 0.000 1.365 357 M HN 0.092 nan 8.290 nan 0.000 0.411 358 I N 0.792 121.476 120.570 0.189 0.000 2.163 358 I HA -0.352 3.810 4.170 -0.014 0.000 0.243 358 I C 1.993 178.176 176.117 0.111 0.000 1.085 358 I CA 1.156 62.533 61.300 0.129 0.000 1.347 358 I CB -0.720 37.333 38.000 0.089 0.000 1.044 358 I HN 0.364 nan 8.210 nan 0.000 0.408 359 N N -0.026 118.752 118.700 0.130 0.000 2.120 359 N HA -0.243 4.488 4.740 -0.014 0.000 0.188 359 N C 1.472 177.068 175.510 0.142 0.000 1.024 359 N CA 1.343 54.467 53.050 0.123 0.000 0.852 359 N CB -0.464 38.105 38.487 0.137 0.000 1.003 359 N HN 0.551 nan 8.380 nan 0.000 0.424 360 W N 1.917 123.220 121.300 0.005 0.000 2.381 360 W HA -0.011 4.640 4.660 -0.015 0.000 0.301 360 W C 2.213 178.661 176.519 -0.118 0.000 1.205 360 W CA 1.983 59.311 57.345 -0.028 0.000 1.285 360 W CB -0.490 28.961 29.460 -0.014 0.000 1.133 360 W HN 0.040 nan 8.180 nan 0.000 0.521 361 A N 1.149 123.702 122.820 -0.444 0.000 1.908 361 A HA -0.254 4.058 4.320 -0.014 0.000 0.218 361 A C 1.950 178.998 177.584 -0.892 0.000 1.181 361 A CA 2.120 53.463 52.037 -1.157 0.000 0.627 361 A CB -0.818 17.579 19.000 -1.005 0.000 0.818 361 A HN 0.438 nan 8.150 nan 0.000 0.445 362 K N -0.867 119.345 120.400 -0.312 0.000 2.442 362 K HA -0.027 4.285 4.320 -0.014 0.000 0.198 362 K C 1.524 178.090 176.600 -0.056 0.000 1.042 362 K CA 0.627 56.927 56.287 0.022 0.000 0.958 362 K CB -0.032 32.523 32.500 0.092 0.000 0.766 362 K HN 0.332 nan 8.250 nan 0.000 0.474 363 R N 0.629 121.005 120.500 -0.207 0.000 2.334 363 R HA 0.106 4.438 4.340 -0.014 0.000 0.216 363 R C 0.023 176.174 176.300 -0.248 0.000 0.905 363 R CA 0.090 56.092 56.100 -0.163 0.000 1.064 363 R CB 0.414 30.650 30.300 -0.106 0.000 1.046 363 R HN -0.075 nan 8.270 nan 0.000 0.508 364 V N 4.441 124.103 119.914 -0.419 0.000 2.439 364 V HA 0.109 4.220 4.120 -0.014 0.000 0.271 364 V C -2.096 173.914 176.094 -0.140 0.000 1.040 364 V CA -1.572 60.496 62.300 -0.386 0.000 1.002 364 V CB 0.890 32.325 31.823 -0.647 0.000 1.000 364 V HN -0.031 nan 8.190 nan 0.000 0.477 365 P HA 0.143 nan 4.420 nan 0.000 0.256 365 P C 0.999 178.295 177.300 -0.007 0.000 1.173 365 P CA 1.567 64.646 63.100 -0.035 0.000 0.768 365 P CB 0.283 31.959 31.700 -0.041 0.000 0.758 366 G N 2.944 111.775 108.800 0.052 0.000 2.254 366 G HA2 -0.352 3.599 3.960 -0.014 0.000 0.225 366 G HA3 -0.352 3.599 3.960 -0.014 0.000 0.225 366 G C 0.823 175.810 174.900 0.145 0.000 1.003 366 G CA 0.090 45.254 45.100 0.107 0.000 0.622 366 G HN 0.495 nan 8.290 nan 0.000 0.507 367 F N 1.256 121.177 119.950 -0.049 0.000 2.186 367 F HA 0.268 4.786 4.527 -0.015 0.000 0.299 367 F C 2.360 178.156 175.800 -0.006 0.000 1.090 367 F CA 2.193 60.161 58.000 -0.054 0.000 1.307 367 F CB 0.083 38.997 39.000 -0.144 0.000 1.019 367 F HN 0.115 nan 8.300 nan 0.000 0.489 368 V N 0.109 120.064 119.914 0.068 0.000 3.461 368 V HA -0.138 3.973 4.120 -0.014 0.000 0.267 368 V C 1.411 177.472 176.094 -0.055 0.000 1.186 368 V CA 1.418 63.712 62.300 -0.010 0.000 1.154 368 V CB -0.594 31.264 31.823 0.058 0.000 0.802 368 V HN 0.270 nan 8.190 nan 0.000 0.474 369 D N 0.142 120.529 120.400 -0.022 0.000 2.178 369 D HA -0.033 4.598 4.640 -0.014 0.000 0.202 369 D C 1.072 177.316 176.300 -0.094 0.000 0.974 369 D CA 0.661 54.629 54.000 -0.054 0.000 0.841 369 D CB -0.015 40.762 40.800 -0.037 0.000 0.953 369 D HN 0.361 nan 8.370 nan 0.000 0.478 370 L N 0.395 121.556 121.223 -0.103 0.000 2.474 370 L HA 0.052 4.384 4.340 -0.014 0.000 0.259 370 L C 1.303 178.092 176.870 -0.136 0.000 1.232 370 L CA -0.057 54.716 54.840 -0.112 0.000 0.821 370 L CB 0.162 42.112 42.059 -0.182 0.000 1.108 370 L HN -0.112 nan 8.230 nan 0.000 0.495 371 T N -0.406 114.085 114.554 -0.104 0.000 2.766 371 T HA 0.088 4.429 4.350 -0.014 0.000 0.295 371 T C 0.909 175.559 174.700 -0.083 0.000 1.024 371 T CA -0.484 61.559 62.100 -0.094 0.000 1.018 371 T CB 0.580 69.391 68.868 -0.095 0.000 1.002 371 T HN 0.403 nan 8.240 nan 0.000 0.532 372 L N 1.793 122.995 121.223 -0.034 0.000 2.093 372 L HA 0.075 4.407 4.340 -0.014 0.000 0.208 372 L C 2.270 179.206 176.870 0.111 0.000 1.085 372 L CA 1.873 56.730 54.840 0.028 0.000 0.755 372 L CB -0.997 41.099 42.059 0.062 0.000 0.904 372 L HN 0.750 nan 8.230 nan 0.000 0.435 373 H N -0.795 118.230 119.070 -0.074 0.000 2.423 373 H HA -0.086 4.461 4.556 -0.014 0.000 0.297 373 H C 1.781 177.058 175.328 -0.086 0.000 1.075 373 H CA 1.414 57.416 56.048 -0.077 0.000 1.342 373 H CB -0.057 29.638 29.762 -0.112 0.000 1.395 373 H HN 0.323 nan 8.280 nan 0.000 0.530 374 D N -0.097 120.294 120.400 -0.015 0.000 2.123 374 D HA -0.090 4.542 4.640 -0.014 0.000 0.200 374 D C 2.108 178.474 176.300 0.110 0.000 0.976 374 D CA 0.725 54.705 54.000 -0.034 0.000 0.831 374 D CB -0.142 40.631 40.800 -0.046 0.000 0.974 374 D HN 0.458 nan 8.370 nan 0.000 0.469 375 Q N 0.270 120.051 119.800 -0.032 0.000 2.096 375 Q HA -0.109 4.223 4.340 -0.014 0.000 0.204 375 Q C 2.320 178.447 176.000 0.212 0.000 0.982 375 Q CA 0.962 56.746 55.803 -0.030 0.000 0.850 375 Q CB -0.100 28.525 28.738 -0.187 0.000 0.901 375 Q HN 0.156 nan 8.270 nan 0.000 0.422 376 V N 0.459 120.456 119.914 0.138 0.000 2.255 376 V HA -0.303 3.809 4.120 -0.014 0.000 0.247 376 V C 2.194 178.383 176.094 0.159 0.000 1.051 376 V CA 2.346 64.719 62.300 0.123 0.000 1.018 376 V CB -0.715 31.120 31.823 0.021 0.000 0.641 376 V HN 0.437 nan 8.190 nan 0.000 0.445 377 H N -0.535 118.577 119.070 0.069 0.000 2.353 377 H HA -0.190 4.357 4.556 -0.015 0.000 0.298 377 H C 1.900 177.345 175.328 0.195 0.000 1.103 377 H CA 2.026 58.139 56.048 0.109 0.000 1.293 377 H CB -0.191 29.637 29.762 0.110 0.000 1.372 377 H HN 0.214 nan 8.280 nan 0.000 0.501 378 L N -0.160 121.183 121.223 0.200 0.000 2.056 378 L HA -0.090 4.242 4.340 -0.014 0.000 0.207 378 L C 2.499 179.469 176.870 0.167 0.000 1.078 378 L CA 1.350 56.290 54.840 0.168 0.000 0.749 378 L CB -0.895 41.368 42.059 0.339 0.000 0.901 378 L HN 0.370 nan 8.230 nan 0.000 0.433 379 L N -1.301 120.065 121.223 0.238 0.000 2.131 379 L HA -0.085 4.247 4.340 -0.014 0.000 0.206 379 L C 1.340 178.391 176.870 0.302 0.000 1.087 379 L CA 0.257 55.250 54.840 0.256 0.000 0.767 379 L CB -0.188 42.019 42.059 0.246 0.000 0.917 379 L HN 0.247 nan 8.230 nan 0.000 0.441 383 W N 0.422 121.788 121.300 0.110 0.000 2.318 383 W HA -0.205 4.447 4.660 -0.013 0.000 0.313 383 W C 1.195 177.752 176.519 0.063 0.000 1.221 383 W CA 1.719 59.118 57.345 0.092 0.000 1.266 383 W CB -1.195 28.326 29.460 0.103 0.000 1.150 383 W HN 0.348 nan 8.180 nan 0.000 0.496 384 L N 1.873 122.486 121.223 -1.017 0.000 2.093 384 L HA -0.089 4.243 4.340 -0.014 0.000 0.208 384 L C 2.603 179.253 176.870 -0.367 0.000 1.085 384 L CA 2.080 56.360 54.840 -0.934 0.000 0.755 384 L CB -0.973 40.270 42.059 -1.359 0.000 0.904 384 L HN 0.014 nan 8.230 nan 0.000 0.435 385 E N -0.387 119.650 120.200 -0.273 0.000 2.051 385 E HA -0.238 4.104 4.350 -0.014 0.000 0.192 385 E C 2.241 178.809 176.600 -0.054 0.000 0.991 385 E CA 1.779 58.108 56.400 -0.117 0.000 0.799 385 E CB -0.209 29.454 29.700 -0.061 0.000 0.748 385 E HN 0.556 nan 8.360 nan 0.000 0.449 386 I N 1.020 121.571 120.570 -0.032 0.000 2.226 386 I HA -0.280 3.882 4.170 -0.014 0.000 0.245 386 I C 2.379 178.479 176.117 -0.028 0.000 1.100 386 I CA 0.894 62.171 61.300 -0.038 0.000 1.374 386 I CB -0.236 37.747 38.000 -0.029 0.000 1.057 386 I HN 0.133 nan 8.210 nan 0.000 0.413 387 L N -0.216 121.015 121.223 0.014 0.000 2.042 387 L HA -0.248 4.084 4.340 -0.014 0.000 0.210 387 L C 2.655 179.535 176.870 0.016 0.000 1.076 387 L CA 1.592 56.460 54.840 0.048 0.000 0.749 387 L CB -0.393 41.737 42.059 0.118 0.000 0.893 387 L HN 0.309 nan 8.230 nan 0.000 0.432 388 M N -0.955 118.633 119.600 -0.020 0.000 2.200 388 M HA -0.211 4.260 4.480 -0.014 0.000 0.265 388 M C 2.327 178.623 176.300 -0.007 0.000 1.066 388 M CA 1.613 56.889 55.300 -0.040 0.000 1.127 388 M CB -0.140 32.420 32.600 -0.066 0.000 1.379 388 M HN 0.226 nan 8.290 nan 0.000 0.420 389 I N 0.014 120.618 120.570 0.057 0.000 2.394 389 I HA -0.154 4.007 4.170 -0.014 0.000 0.251 389 I C 2.154 178.485 176.117 0.357 0.000 1.136 389 I CA 1.239 62.658 61.300 0.197 0.000 1.425 389 I CB -0.301 37.833 38.000 0.223 0.000 1.079 389 I HN 0.283 nan 8.210 nan 0.000 0.425 390 G N 1.019 109.977 108.800 0.263 0.000 2.408 390 G HA2 -0.279 3.672 3.960 -0.014 0.000 0.217 390 G HA3 -0.279 3.672 3.960 -0.014 0.000 0.217 390 G C 1.547 176.515 174.900 0.113 0.000 1.150 390 G CA 0.778 46.046 45.100 0.280 0.000 0.776 390 G HN 0.390 nan 8.290 nan 0.000 0.542 391 L N 0.883 122.104 121.223 -0.003 0.000 1.994 391 L HA 0.016 4.348 4.340 -0.014 0.000 0.208 391 L C 2.855 179.615 176.870 -0.184 0.000 1.071 391 L CA 1.541 56.282 54.840 -0.165 0.000 0.745 391 L CB -0.729 41.158 42.059 -0.285 0.000 0.892 391 L HN 0.059 nan 8.230 nan 0.000 0.431 392 V N -0.347 119.488 119.914 -0.132 0.000 2.332 392 V HA -0.334 3.778 4.120 -0.014 0.000 0.248 392 V C 2.247 178.336 176.094 -0.009 0.000 1.055 392 V CA 2.332 64.537 62.300 -0.157 0.000 1.038 392 V CB -1.016 30.644 31.823 -0.272 0.000 0.651 392 V HN 0.796 nan 8.190 nan 0.000 0.450 393 W N 1.053 122.317 121.300 -0.061 0.000 2.358 393 W HA -0.162 4.490 4.660 -0.014 0.000 0.303 393 W C 2.531 178.910 176.519 -0.233 0.000 1.208 393 W CA 1.511 58.760 57.345 -0.161 0.000 1.274 393 W CB -0.264 28.787 29.460 -0.682 0.000 1.138 393 W HN 0.177 nan 8.180 nan 0.000 0.515 394 R N 0.182 120.510 120.500 -0.286 0.000 2.120 394 R HA -0.105 4.227 4.340 -0.014 0.000 0.234 394 R C 2.161 178.298 176.300 -0.271 0.000 1.123 394 R CA 1.793 57.695 56.100 -0.330 0.000 0.975 394 R CB -0.525 29.661 30.300 -0.190 0.000 0.866 394 R HN 0.039 nan 8.270 nan 0.000 0.446 395 S N 0.469 116.030 115.700 -0.231 0.000 2.593 395 S HA 0.077 4.539 4.470 -0.014 0.000 0.217 395 S C 1.587 176.091 174.600 -0.160 0.000 0.966 395 S CA 0.083 58.192 58.200 -0.152 0.000 0.914 395 S CB 0.140 63.201 63.200 -0.232 0.000 0.776 395 S HN 0.220 nan 8.310 nan 0.000 0.523 396 M N 1.479 120.925 119.600 -0.256 0.000 2.088 396 M HA -0.210 4.261 4.480 -0.014 0.000 0.256 396 M C 1.112 177.267 176.300 -0.242 0.000 1.071 396 M CA 1.640 56.801 55.300 -0.232 0.000 1.097 396 M CB -0.413 31.996 32.600 -0.318 0.000 1.315 396 M HN 0.227 nan 8.290 nan 0.000 0.406 397 E N -1.245 118.738 120.200 -0.360 0.000 2.335 397 E HA 0.074 4.415 4.350 -0.014 0.000 0.191 397 E C -0.628 175.640 176.600 -0.552 0.000 1.077 397 E CA 0.242 56.403 56.400 -0.399 0.000 1.010 397 E CB -0.653 28.801 29.700 -0.410 0.000 1.141 397 E HN 0.502 nan 8.360 nan 0.000 0.452 398 H N 0.435 119.409 119.070 -0.160 0.000 2.418 398 H HA 0.286 4.833 4.556 -0.014 0.000 0.238 398 H C -2.443 172.812 175.328 -0.121 0.000 1.403 398 H CA -2.483 53.486 56.048 -0.132 0.000 1.419 398 H CB 0.558 30.233 29.762 -0.144 0.000 1.463 398 H HN 0.074 nan 8.280 nan 0.000 0.515 399 P HA 0.011 nan 4.420 nan 0.000 0.261 399 P C 1.150 178.434 177.300 -0.026 0.000 1.183 399 P CA 1.158 64.233 63.100 -0.041 0.000 0.761 399 P CB 0.773 32.446 31.700 -0.044 0.000 0.785 400 G N 1.398 110.173 108.800 -0.042 0.000 2.176 400 G HA2 -0.255 3.696 3.960 -0.014 0.000 0.253 400 G HA3 -0.255 3.696 3.960 -0.014 0.000 0.253 400 G C 0.159 175.031 174.900 -0.047 0.000 0.979 400 G CA 0.230 45.309 45.100 -0.036 0.000 0.641 400 G HN 0.576 nan 8.290 nan 0.000 0.530 401 K N -0.739 119.620 120.400 -0.068 0.000 2.395 401 K HA 0.833 5.145 4.320 -0.014 0.000 0.247 401 K C -0.413 176.063 176.600 -0.206 0.000 0.973 401 K CA -0.705 55.517 56.287 -0.109 0.000 0.828 401 K CB 1.640 34.087 32.500 -0.087 0.000 1.272 401 K HN 0.087 nan 8.250 nan 0.000 0.439 402 L N 3.161 124.201 121.223 -0.304 0.000 2.319 402 L HA 0.460 4.792 4.340 -0.014 0.000 0.281 402 L C -0.801 175.787 176.870 -0.470 0.000 1.005 402 L CA -0.825 53.708 54.840 -0.511 0.000 0.828 402 L CB 1.373 42.915 42.059 -0.861 0.000 1.227 402 L HN 0.419 nan 8.230 nan 0.000 0.415 403 L N 3.198 124.163 121.223 -0.429 0.000 2.375 403 L HA 0.225 4.557 4.340 -0.014 0.000 0.276 403 L C 0.548 177.226 176.870 -0.321 0.000 1.162 403 L CA 0.201 54.843 54.840 -0.330 0.000 0.991 403 L CB -0.037 41.843 42.059 -0.298 0.000 1.315 403 L HN 0.460 nan 8.230 nan 0.000 0.431 404 F N 2.903 122.750 119.950 -0.171 0.000 2.186 404 F HA 0.114 4.632 4.527 -0.014 0.000 0.299 404 F C 1.428 177.160 175.800 -0.113 0.000 1.090 404 F CA 1.002 58.929 58.000 -0.123 0.000 1.307 404 F CB -0.052 38.892 39.000 -0.094 0.000 1.019 404 F HN 0.540 nan 8.300 nan 0.000 0.489 405 A N -1.591 121.250 122.820 0.036 0.000 2.609 405 A HA 0.510 4.821 4.320 -0.014 0.000 0.291 405 A C -2.139 175.350 177.584 -0.157 0.000 1.096 405 A CA -1.097 50.883 52.037 -0.094 0.000 0.684 405 A CB 0.418 19.395 19.000 -0.038 0.000 1.282 405 A HN -0.161 nan 8.150 nan 0.000 0.412 406 P HA -0.111 nan 4.420 nan 0.000 0.221 406 P C 0.643 177.929 177.300 -0.023 0.000 1.145 406 P CA 1.658 64.632 63.100 -0.211 0.000 0.795 406 P CB 0.084 31.579 31.700 -0.343 0.000 0.775 407 N N -1.171 117.569 118.700 0.068 0.000 2.235 407 N HA 0.086 4.818 4.740 -0.014 0.000 0.209 407 N C -0.183 175.407 175.510 0.133 0.000 1.122 407 N CA -0.006 53.162 53.050 0.197 0.000 0.845 407 N CB -0.082 38.623 38.487 0.363 0.000 1.004 407 N HN 0.058 nan 8.380 nan 0.000 0.499 408 L N 0.905 122.152 121.223 0.039 0.000 2.489 408 L HA 0.467 4.799 4.340 -0.014 0.000 0.257 408 L C -1.566 175.312 176.870 0.014 0.000 1.215 408 L CA -0.333 54.505 54.840 -0.003 0.000 0.915 408 L CB 0.916 43.001 42.059 0.042 0.000 1.146 408 L HN 0.078 nan 8.230 nan 0.000 0.494 409 L N 3.786 124.985 121.223 -0.040 0.000 2.276 409 L HA 0.520 4.851 4.340 -0.014 0.000 0.286 409 L C -1.403 175.447 176.870 -0.034 0.000 1.024 409 L CA -0.655 54.131 54.840 -0.089 0.000 0.826 409 L CB 1.398 43.354 42.059 -0.171 0.000 1.211 409 L HN 0.336 nan 8.230 nan 0.000 0.422 410 L N 3.888 125.116 121.223 0.009 0.000 2.329 410 L HA 0.420 4.751 4.340 -0.014 0.000 0.279 410 L C -0.137 176.759 176.870 0.043 0.000 1.014 410 L CA -0.531 54.347 54.840 0.064 0.000 0.814 410 L CB 1.778 43.958 42.059 0.202 0.000 1.257 410 L HN 0.535 nan 8.230 nan 0.000 0.424 411 D N 1.030 121.471 120.400 0.069 0.000 2.432 411 D HA 0.266 4.897 4.640 -0.014 0.000 0.258 411 D C 1.037 177.448 176.300 0.184 0.000 1.146 411 D CA -0.673 53.372 54.000 0.074 0.000 1.015 411 D CB 0.725 41.550 40.800 0.041 0.000 1.107 411 D HN 0.510 nan 8.370 nan 0.000 0.529 412 R N 0.402 121.003 120.500 0.169 0.000 2.120 412 R HA -0.153 4.179 4.340 -0.014 0.000 0.234 412 R C 0.742 177.089 176.300 0.079 0.000 1.123 412 R CA 1.025 57.263 56.100 0.229 0.000 0.975 412 R CB -0.550 29.834 30.300 0.141 0.000 0.866 412 R HN 0.281 nan 8.270 nan 0.000 0.446 413 N N 1.055 119.780 118.700 0.042 0.000 2.223 413 N HA -0.140 4.592 4.740 -0.014 0.000 0.185 413 N C 1.522 177.013 175.510 -0.033 0.000 1.016 413 N CA 1.442 54.492 53.050 -0.001 0.000 0.863 413 N CB -0.103 38.391 38.487 0.011 0.000 0.983 413 N HN 0.465 nan 8.380 nan 0.000 0.429 414 Q N -0.802 118.989 119.800 -0.015 0.000 2.297 414 Q HA 0.062 4.393 4.340 -0.014 0.000 0.204 414 Q C 1.893 177.757 176.000 -0.226 0.000 0.962 414 Q CA 0.990 56.740 55.803 -0.089 0.000 0.879 414 Q CB -0.064 28.632 28.738 -0.069 0.000 0.947 414 Q HN 0.406 nan 8.270 nan 0.000 0.462 415 G N 0.899 109.528 108.800 -0.285 0.000 2.484 415 G HA2 -0.118 3.834 3.960 -0.014 0.000 0.218 415 G HA3 -0.118 3.834 3.960 -0.014 0.000 0.218 415 G C 0.510 175.086 174.900 -0.540 0.000 1.130 415 G CA 0.032 44.619 45.100 -0.854 0.000 0.784 415 G HN 0.132 nan 8.290 nan 0.000 0.543 419 E N 2.840 123.050 120.200 0.017 0.000 2.338 419 E HA 0.553 4.895 4.350 -0.014 0.000 0.272 419 E C 1.041 177.720 176.600 0.131 0.000 1.029 419 E CA 0.348 56.764 56.400 0.027 0.000 0.872 419 E CB 1.314 31.017 29.700 0.004 0.000 1.015 419 E HN 1.760 nan 8.360 nan 0.000 0.417 420 G N 3.477 112.319 108.800 0.071 0.000 2.205 420 G HA2 -0.325 3.627 3.960 -0.014 0.000 0.261 420 G HA3 -0.325 3.627 3.960 -0.014 0.000 0.261 420 G C 0.809 175.683 174.900 -0.044 0.000 0.980 420 G CA 0.507 45.676 45.100 0.115 0.000 0.632 420 G HN 0.537 nan 8.290 nan 0.000 0.533 421 M N -0.175 119.315 119.600 -0.183 0.000 2.098 421 M HA 0.041 4.512 4.480 -0.014 0.000 0.262 421 M C 2.695 178.792 176.300 -0.340 0.000 1.072 421 M CA 1.927 56.961 55.300 -0.442 0.000 1.133 421 M CB -0.923 31.363 32.600 -0.524 0.000 1.344 421 M HN 0.253 nan 8.290 nan 0.000 0.414 422 V N 0.872 120.605 119.914 -0.303 0.000 2.546 422 V HA -0.299 3.813 4.120 -0.014 0.000 0.254 422 V C 1.813 177.889 176.094 -0.031 0.000 1.076 422 V CA 2.088 64.271 62.300 -0.195 0.000 1.087 422 V CB -0.375 31.365 31.823 -0.139 0.000 0.674 422 V HN 0.449 nan 8.190 nan 0.000 0.470 423 E N -0.058 120.120 120.200 -0.037 0.000 2.051 423 E HA -0.183 4.159 4.350 -0.014 0.000 0.192 423 E C 1.909 178.530 176.600 0.035 0.000 0.991 423 E CA 1.912 58.316 56.400 0.006 0.000 0.799 423 E CB -0.314 29.389 29.700 0.005 0.000 0.748 423 E HN 0.671 nan 8.360 nan 0.000 0.449 424 I N -0.101 120.482 120.570 0.021 0.000 2.226 424 I HA -0.229 3.932 4.170 -0.014 0.000 0.245 424 I C 1.907 178.117 176.117 0.155 0.000 1.100 424 I CA 1.063 62.397 61.300 0.056 0.000 1.374 424 I CB -0.251 37.751 38.000 0.002 0.000 1.057 424 I HN 0.087 nan 8.210 nan 0.000 0.413 425 F N 0.941 120.851 119.950 -0.066 0.000 2.091 425 F HA -0.338 4.180 4.527 -0.014 0.000 0.299 425 F C 2.394 178.157 175.800 -0.061 0.000 1.103 425 F CA 1.253 59.224 58.000 -0.050 0.000 1.228 425 F CB -0.277 38.700 39.000 -0.039 0.000 0.984 425 F HN 0.154 nan 8.300 nan 0.000 0.477 426 D N 0.008 120.495 120.400 0.144 0.000 2.117 426 D HA -0.191 4.441 4.640 -0.014 0.000 0.197 426 D C 2.270 178.567 176.300 -0.006 0.000 0.987 426 D CA 1.388 55.417 54.000 0.047 0.000 0.829 426 D CB -0.352 40.469 40.800 0.036 0.000 0.961 426 D HN 0.301 nan 8.370 nan 0.000 0.460 427 M N 0.019 119.622 119.600 0.004 0.000 2.117 427 M HA -0.120 4.352 4.480 -0.014 0.000 0.262 427 M C 2.374 178.626 176.300 -0.079 0.000 1.065 427 M CA 0.998 56.282 55.300 -0.025 0.000 1.114 427 M CB -0.247 32.368 32.600 0.024 0.000 1.361 427 M HN -0.014 nan 8.290 nan 0.000 0.408 428 L N 0.036 121.206 121.223 -0.088 0.000 2.012 428 L HA -0.235 4.096 4.340 -0.014 0.000 0.210 428 L C 2.376 179.121 176.870 -0.208 0.000 1.073 428 L CA 1.249 55.987 54.840 -0.169 0.000 0.748 428 L CB -0.669 41.263 42.059 -0.213 0.000 0.891 428 L HN 0.318 nan 8.230 nan 0.000 0.431 429 L N -0.592 120.526 121.223 -0.174 0.000 2.046 429 L HA -0.201 4.130 4.340 -0.014 0.000 0.208 429 L C 2.816 179.600 176.870 -0.143 0.000 1.077 429 L CA 1.164 55.908 54.840 -0.161 0.000 0.747 429 L CB -0.687 41.305 42.059 -0.111 0.000 0.896 429 L HN 0.258 nan 8.230 nan 0.000 0.432 430 A N -0.694 122.050 122.820 -0.127 0.000 1.969 430 A HA -0.156 4.155 4.320 -0.014 0.000 0.218 430 A C 2.325 179.806 177.584 -0.172 0.000 1.169 430 A CA 2.065 54.025 52.037 -0.128 0.000 0.635 430 A CB -0.702 18.228 19.000 -0.116 0.000 0.810 430 A HN 0.394 nan 8.150 nan 0.000 0.445 431 T N -0.862 113.556 114.554 -0.226 0.000 2.812 431 T HA -0.089 4.253 4.350 -0.014 0.000 0.264 431 T C 2.249 176.688 174.700 -0.435 0.000 1.042 431 T CA 1.460 63.357 62.100 -0.339 0.000 1.140 431 T CB -0.290 68.349 68.868 -0.381 0.000 0.870 431 T HN 0.438 nan 8.240 nan 0.000 0.445 432 S N 1.022 116.518 115.700 -0.340 0.000 2.359 432 S HA -0.140 4.321 4.470 -0.014 0.000 0.224 432 S C 2.406 176.942 174.600 -0.106 0.000 1.035 432 S CA 1.533 59.588 58.200 -0.242 0.000 1.018 432 S CB -0.503 62.576 63.200 -0.201 0.000 0.876 432 S HN 0.482 nan 8.310 nan 0.000 0.448 433 S N 1.032 116.670 115.700 -0.103 0.000 2.370 433 S HA -0.130 4.332 4.470 -0.014 0.000 0.226 433 S C 1.888 176.485 174.600 -0.005 0.000 1.033 433 S CA 1.482 59.651 58.200 -0.052 0.000 1.011 433 S CB -0.436 62.728 63.200 -0.061 0.000 0.852 433 S HN 0.447 nan 8.310 nan 0.000 0.457 434 R N 1.356 121.847 120.500 -0.015 0.000 2.081 434 R HA 0.047 4.378 4.340 -0.014 0.000 0.235 434 R C 1.803 178.240 176.300 0.227 0.000 1.131 434 R CA 1.573 57.710 56.100 0.061 0.000 0.960 434 R CB -1.044 29.269 30.300 0.020 0.000 0.856 434 R HN 0.518 nan 8.270 nan 0.000 0.436 435 F N -0.169 119.788 119.950 0.012 0.000 2.216 435 F HA -0.171 4.346 4.527 -0.015 0.000 0.300 435 F C 2.611 178.426 175.800 0.025 0.000 1.085 435 F CA 0.926 58.956 58.000 0.050 0.000 1.326 435 F CB -0.115 38.935 39.000 0.084 0.000 1.027 435 F HN 0.143 nan 8.300 nan 0.000 0.497 436 R N 1.132 121.739 120.500 0.178 0.000 2.073 436 R HA -0.159 4.172 4.340 -0.014 0.000 0.229 436 R C 2.387 178.710 176.300 0.039 0.000 1.120 436 R CA 1.484 57.620 56.100 0.059 0.000 0.967 436 R CB -0.246 30.053 30.300 -0.001 0.000 0.862 436 R HN 0.323 nan 8.270 nan 0.000 0.436 437 M N -1.026 118.600 119.600 0.044 0.000 2.229 437 M HA -0.090 4.381 4.480 -0.014 0.000 0.264 437 M C 1.591 177.912 176.300 0.036 0.000 1.063 437 M CA 1.672 56.989 55.300 0.028 0.000 1.114 437 M CB -0.266 32.347 32.600 0.021 0.000 1.387 437 M HN 0.108 nan 8.290 nan 0.000 0.420 438 M N 0.660 120.297 119.600 0.062 0.000 2.492 438 M HA 0.009 4.481 4.480 -0.014 0.000 0.262 438 M C 0.221 176.538 176.300 0.028 0.000 1.090 438 M CA 0.359 55.688 55.300 0.048 0.000 1.110 438 M CB -0.447 32.193 32.600 0.067 0.000 1.407 438 M HN 0.511 nan 8.290 nan 0.000 0.470 439 N N 1.727 120.447 118.700 0.034 0.000 2.756 439 N HA -0.162 4.570 4.740 -0.014 0.000 0.248 439 N C -0.780 174.751 175.510 0.035 0.000 1.062 439 N CA 0.156 53.221 53.050 0.025 0.000 0.696 439 N CB -1.345 37.148 38.487 0.010 0.000 0.946 439 N HN 0.268 nan 8.380 nan 0.000 0.548 440 L N 0.743 121.988 121.223 0.036 0.000 2.578 440 L HA 0.040 4.372 4.340 -0.014 0.000 0.279 440 L C 0.582 177.555 176.870 0.170 0.000 1.227 440 L CA 0.930 55.775 54.840 0.008 0.000 0.900 440 L CB 0.480 42.424 42.059 -0.191 0.000 1.144 440 L HN 0.179 nan 8.230 nan 0.000 0.496 441 Q N 3.426 123.270 119.800 0.074 0.000 2.214 441 Q HA 0.304 4.635 4.340 -0.014 0.000 0.251 441 Q C 1.048 177.027 176.000 -0.035 0.000 0.936 441 Q CA 0.248 56.122 55.803 0.119 0.000 0.894 441 Q CB 1.318 30.084 28.738 0.046 0.000 1.252 441 Q HN 0.874 nan 8.270 nan 0.000 0.448 442 G N 1.609 110.444 108.800 0.058 0.000 2.476 442 G HA2 -0.324 3.627 3.960 -0.014 0.000 0.218 442 G HA3 -0.324 3.627 3.960 -0.014 0.000 0.218 442 G C 0.957 175.766 174.900 -0.151 0.000 1.164 442 G CA 1.108 46.089 45.100 -0.198 0.000 0.768 442 G HN 0.572 nan 8.290 nan 0.000 0.560 443 E N 0.696 120.864 120.200 -0.054 0.000 2.077 443 E HA -0.052 4.289 4.350 -0.014 0.000 0.193 443 E C 2.440 178.989 176.600 -0.085 0.000 0.989 443 E CA 1.334 57.707 56.400 -0.045 0.000 0.800 443 E CB -0.191 29.506 29.700 -0.006 0.000 0.746 443 E HN 0.642 nan 8.360 nan 0.000 0.452 444 E N -0.206 119.934 120.200 -0.100 0.000 2.106 444 E HA -0.156 4.185 4.350 -0.014 0.000 0.192 444 E C 1.835 178.324 176.600 -0.185 0.000 0.984 444 E CA 0.793 57.122 56.400 -0.119 0.000 0.806 444 E CB -0.239 29.397 29.700 -0.107 0.000 0.750 444 E HN 0.255 nan 8.360 nan 0.000 0.458 445 F N 2.114 121.794 119.950 -0.450 0.000 2.095 445 F HA -0.244 4.275 4.527 -0.014 0.000 0.298 445 F C 2.246 177.823 175.800 -0.371 0.000 1.104 445 F CA 1.663 59.319 58.000 -0.573 0.000 1.232 445 F CB -0.503 37.767 39.000 -1.217 0.000 0.987 445 F HN -0.083 nan 8.300 nan 0.000 0.475 446 V N -1.381 118.215 119.914 -0.531 0.000 2.594 446 V HA -0.266 3.846 4.120 -0.014 0.000 0.253 446 V C 2.302 178.228 176.094 -0.281 0.000 1.069 446 V CA 1.739 63.761 62.300 -0.464 0.000 1.082 446 V CB -1.999 29.731 31.823 -0.156 0.000 0.680 446 V HN 0.567 nan 8.190 nan 0.000 0.469 447 C N 0.136 119.309 119.300 -0.210 0.000 2.466 447 C HA 0.104 4.555 4.460 -0.014 0.000 0.278 447 C C 2.732 177.644 174.990 -0.130 0.000 1.288 447 C CA 0.926 59.868 59.018 -0.127 0.000 1.722 447 C CB -1.102 26.586 27.740 -0.086 0.000 2.017 447 C HN 0.590 nan 8.230 nan 0.000 0.488 448 L N 0.961 122.078 121.223 -0.176 0.000 2.017 448 L HA -0.188 4.143 4.340 -0.014 0.000 0.208 448 L C 2.655 179.447 176.870 -0.132 0.000 1.073 448 L CA 1.710 56.476 54.840 -0.122 0.000 0.745 448 L CB -0.758 41.242 42.059 -0.098 0.000 0.894 448 L HN 0.377 nan 8.230 nan 0.000 0.432 449 K N -0.103 120.119 120.400 -0.296 0.000 2.063 449 K HA -0.174 4.138 4.320 -0.014 0.000 0.208 449 K C 2.199 178.824 176.600 0.043 0.000 1.048 449 K CA 1.757 57.898 56.287 -0.245 0.000 0.928 449 K CB 0.023 32.148 32.500 -0.624 0.000 0.713 449 K HN 0.117 nan 8.250 nan 0.000 0.442 450 S N 0.632 116.368 115.700 0.060 0.000 2.406 450 S HA -0.017 4.444 4.470 -0.014 0.000 0.228 450 S C 1.776 176.383 174.600 0.012 0.000 1.020 450 S CA 0.911 59.160 58.200 0.082 0.000 0.965 450 S CB -0.142 63.055 63.200 -0.005 0.000 0.798 450 S HN 0.268 nan 8.310 nan 0.000 0.488 451 I N 1.194 121.758 120.570 -0.010 0.000 2.286 451 I HA -0.185 3.977 4.170 -0.014 0.000 0.248 451 I C 1.945 178.067 176.117 0.008 0.000 1.115 451 I CA 1.147 62.441 61.300 -0.010 0.000 1.392 451 I CB -0.312 37.685 38.000 -0.006 0.000 1.065 451 I HN 0.258 nan 8.210 nan 0.000 0.418 452 I N 0.044 120.630 120.570 0.028 0.000 2.226 452 I HA -0.302 3.860 4.170 -0.014 0.000 0.245 452 I C 2.480 178.630 176.117 0.055 0.000 1.100 452 I CA 1.140 62.466 61.300 0.043 0.000 1.374 452 I CB -0.229 37.797 38.000 0.043 0.000 1.057 452 I HN 0.236 nan 8.210 nan 0.000 0.413 453 L N 0.222 121.499 121.223 0.090 0.000 2.017 453 L HA -0.213 4.118 4.340 -0.014 0.000 0.208 453 L C 2.134 179.033 176.870 0.047 0.000 1.073 453 L CA 2.000 56.897 54.840 0.094 0.000 0.745 453 L CB -0.446 41.656 42.059 0.072 0.000 0.894 453 L HN 0.082 nan 8.230 nan 0.000 0.432 454 L N -0.478 120.743 121.223 -0.003 0.000 2.179 454 L HA -0.058 4.274 4.340 -0.014 0.000 0.208 454 L C 2.275 179.047 176.870 -0.162 0.000 1.096 454 L CA 1.707 56.508 54.840 -0.064 0.000 0.779 454 L CB -1.531 40.471 42.059 -0.096 0.000 0.922 454 L HN 0.498 nan 8.230 nan 0.000 0.443 455 N N -1.379 117.253 118.700 -0.115 0.000 2.387 455 N HA -0.090 4.641 4.740 -0.014 0.000 0.176 455 N C 1.814 177.253 175.510 -0.117 0.000 1.022 455 N CA 0.976 53.935 53.050 -0.152 0.000 0.883 455 N CB 0.237 38.715 38.487 -0.015 0.000 1.019 455 N HN 0.044 nan 8.380 nan 0.000 0.435 456 S N -1.017 114.672 115.700 -0.018 0.000 2.382 456 S HA -0.027 4.435 4.470 -0.014 0.000 0.228 456 S C 1.702 176.313 174.600 0.018 0.000 1.027 456 S CA 1.279 59.506 58.200 0.045 0.000 0.991 456 S CB -0.593 62.636 63.200 0.047 0.000 0.823 456 S HN 0.596 nan 8.310 nan 0.000 0.469 457 G N 0.043 108.799 108.800 -0.073 0.000 3.042 457 G HA2 0.097 4.048 3.960 -0.014 0.000 0.212 457 G HA3 0.097 4.048 3.960 -0.014 0.000 0.212 457 G C 1.158 175.994 174.900 -0.106 0.000 1.166 457 G CA 0.001 45.052 45.100 -0.081 0.000 0.767 457 G HN 0.370 nan 8.290 nan 0.000 0.546 458 V N 0.136 119.775 119.914 -0.458 0.000 2.515 458 V HA -0.085 4.026 4.120 -0.014 0.000 0.250 458 V C 2.095 177.809 176.094 -0.634 0.000 1.058 458 V CA 1.354 63.124 62.300 -0.884 0.000 1.064 458 V CB -0.425 30.811 31.823 -0.979 0.000 0.675 458 V HN 0.564 nan 8.190 nan 0.000 0.461 459 Y N 0.380 120.656 120.300 -0.040 0.000 2.544 459 Y HA 0.046 4.589 4.550 -0.012 0.000 0.286 459 Y C 2.122 178.093 175.900 0.118 0.000 1.141 459 Y CA 0.869 58.997 58.100 0.047 0.000 1.299 459 Y CB -0.352 38.138 38.460 0.050 0.000 1.030 459 Y HN 0.416 nan 8.280 nan 0.000 0.543 460 T N -3.081 111.657 114.554 0.307 0.000 3.223 460 T HA 0.180 4.522 4.350 -0.014 0.000 0.259 460 T C 0.098 174.984 174.700 0.311 0.000 1.015 460 T CA -0.296 62.001 62.100 0.328 0.000 0.908 460 T CB -1.195 67.911 68.868 0.396 0.000 1.054 460 T HN 0.196 nan 8.240 nan 0.000 0.567 461 F N 2.357 122.310 119.950 0.005 0.000 2.661 461 F HA 0.369 4.888 4.527 -0.012 0.000 0.356 461 F C 0.463 176.231 175.800 -0.054 0.000 1.244 461 F CA -1.062 56.882 58.000 -0.094 0.000 1.290 461 F CB -0.193 38.780 39.000 -0.045 0.000 1.677 461 F HN 0.122 nan 8.300 nan 0.000 0.649 472 K N 3.428 123.909 120.400 0.134 0.000 2.206 472 K HA 0.295 4.607 4.320 -0.014 0.000 0.268 472 K C -0.210 176.428 176.600 0.062 0.000 1.111 472 K CA -0.173 56.173 56.287 0.099 0.000 0.955 472 K CB 0.290 32.854 32.500 0.107 0.000 1.406 472 K HN 0.471 nan 8.250 nan 0.000 0.427 473 D N 0.618 121.099 120.400 0.135 0.000 2.317 473 D HA -0.109 4.523 4.640 -0.014 0.000 0.211 473 D C 1.171 177.541 176.300 0.116 0.000 0.966 473 D CA 0.684 54.783 54.000 0.165 0.000 0.876 473 D CB 0.166 41.044 40.800 0.129 0.000 0.927 473 D HN 0.655 nan 8.370 nan 0.000 0.519 474 H N 0.775 119.849 119.070 0.007 0.000 2.387 474 H HA -0.039 4.509 4.556 -0.013 0.000 0.299 474 H C 1.937 177.231 175.328 -0.056 0.000 1.090 474 H CA 1.135 57.173 56.048 -0.016 0.000 1.332 474 H CB -0.122 29.629 29.762 -0.018 0.000 1.386 474 H HN -0.009 nan 8.280 nan 0.000 0.516 475 I N 0.291 120.702 120.570 -0.265 0.000 2.226 475 I HA -0.261 3.901 4.170 -0.014 0.000 0.245 475 I C 1.836 177.737 176.117 -0.361 0.000 1.100 475 I CA 1.654 62.713 61.300 -0.401 0.000 1.374 475 I CB -1.193 36.511 38.000 -0.493 0.000 1.057 475 I HN 0.483 nan 8.210 nan 0.000 0.413 476 H N -0.245 118.743 119.070 -0.136 0.000 2.462 476 H HA 0.014 4.563 4.556 -0.012 0.000 0.292 476 H C 2.269 177.549 175.328 -0.080 0.000 1.049 476 H CA 0.440 56.431 56.048 -0.096 0.000 1.334 476 H CB 0.208 29.935 29.762 -0.059 0.000 1.404 476 H HN 0.070 nan 8.280 nan 0.000 0.544 477 R N 0.387 120.894 120.500 0.013 0.000 2.070 477 R HA -0.094 4.237 4.340 -0.014 0.000 0.233 477 R C 2.341 178.606 176.300 -0.057 0.000 1.137 477 R CA 0.877 56.972 56.100 -0.007 0.000 0.945 477 R CB -0.902 29.406 30.300 0.013 0.000 0.845 477 R HN 0.227 nan 8.270 nan 0.000 0.430 478 V N 1.655 121.477 119.914 -0.154 0.000 2.343 478 V HA -0.195 3.916 4.120 -0.014 0.000 0.247 478 V C 2.567 178.604 176.094 -0.094 0.000 1.051 478 V CA 1.440 63.650 62.300 -0.150 0.000 1.036 478 V CB -0.523 31.150 31.823 -0.249 0.000 0.654 478 V HN 0.188 nan 8.190 nan 0.000 0.451 479 L N -0.164 121.006 121.223 -0.089 0.000 2.042 479 L HA -0.221 4.111 4.340 -0.014 0.000 0.210 479 L C 2.396 179.260 176.870 -0.010 0.000 1.076 479 L CA 1.646 56.461 54.840 -0.042 0.000 0.749 479 L CB -0.700 41.349 42.059 -0.017 0.000 0.893 479 L HN 0.353 nan 8.230 nan 0.000 0.432 480 D N -0.080 120.321 120.400 0.003 0.000 2.117 480 D HA -0.170 4.462 4.640 -0.014 0.000 0.197 480 D C 2.207 178.505 176.300 -0.004 0.000 0.987 480 D CA 1.047 55.052 54.000 0.008 0.000 0.829 480 D CB -0.064 40.745 40.800 0.015 0.000 0.961 480 D HN 0.198 nan 8.370 nan 0.000 0.460 481 K N 0.282 120.672 120.400 -0.017 0.000 2.097 481 K HA -0.068 4.244 4.320 -0.014 0.000 0.206 481 K C 2.253 178.838 176.600 -0.025 0.000 1.049 481 K CA 0.555 56.828 56.287 -0.023 0.000 0.933 481 K CB -0.124 32.357 32.500 -0.032 0.000 0.717 481 K HN 0.260 nan 8.250 nan 0.000 0.442 482 I N 0.572 121.126 120.570 -0.028 0.000 2.394 482 I HA -0.218 3.944 4.170 -0.014 0.000 0.251 482 I C 2.149 178.260 176.117 -0.009 0.000 1.136 482 I CA 1.023 62.308 61.300 -0.025 0.000 1.425 482 I CB -0.499 37.480 38.000 -0.034 0.000 1.079 482 I HN 0.102 nan 8.210 nan 0.000 0.425 483 T N 0.441 114.995 114.554 -0.001 0.000 2.652 483 T HA -0.182 4.160 4.350 -0.014 0.000 0.267 483 T C 1.503 176.215 174.700 0.020 0.000 1.039 483 T CA 1.737 63.844 62.100 0.012 0.000 1.153 483 T CB -0.338 68.540 68.868 0.016 0.000 0.863 483 T HN 0.316 nan 8.240 nan 0.000 0.428 484 D N 1.001 121.410 120.400 0.015 0.000 2.116 484 D HA -0.092 4.540 4.640 -0.014 0.000 0.193 484 D C 2.333 178.658 176.300 0.042 0.000 0.998 484 D CA 1.391 55.405 54.000 0.024 0.000 0.836 484 D CB -0.843 39.959 40.800 0.003 0.000 0.951 484 D HN 0.335 nan 8.370 nan 0.000 0.449 485 T N 1.136 115.701 114.554 0.017 0.000 2.684 485 T HA -0.104 4.238 4.350 -0.014 0.000 0.267 485 T C 2.239 176.980 174.700 0.069 0.000 1.036 485 T CA 0.625 62.742 62.100 0.029 0.000 1.148 485 T CB -0.351 68.513 68.868 -0.008 0.000 0.863 485 T HN 0.121 nan 8.240 nan 0.000 0.436 486 L N 0.361 121.606 121.223 0.036 0.000 2.017 486 L HA -0.056 4.276 4.340 -0.014 0.000 0.208 486 L C 2.536 179.430 176.870 0.039 0.000 1.073 486 L CA 0.982 55.837 54.840 0.026 0.000 0.745 486 L CB -0.464 41.599 42.059 0.007 0.000 0.894 486 L HN 0.250 nan 8.230 nan 0.000 0.432 487 I N -0.594 120.006 120.570 0.051 0.000 2.286 487 I HA -0.324 3.838 4.170 -0.014 0.000 0.248 487 I C 2.500 178.653 176.117 0.059 0.000 1.115 487 I CA 1.624 62.953 61.300 0.048 0.000 1.392 487 I CB -1.018 37.014 38.000 0.053 0.000 1.065 487 I HN 0.409 nan 8.210 nan 0.000 0.418 488 H N 1.258 120.326 119.070 -0.003 0.000 2.387 488 H HA -0.123 4.424 4.556 -0.015 0.000 0.299 488 H C 2.207 177.531 175.328 -0.006 0.000 1.090 488 H CA 1.627 57.673 56.048 -0.004 0.000 1.332 488 H CB -0.058 29.701 29.762 -0.004 0.000 1.386 488 H HN 0.212 nan 8.280 nan 0.000 0.516 489 L N -0.564 120.675 121.223 0.027 0.000 2.109 489 L HA -0.140 4.192 4.340 -0.014 0.000 0.207 489 L C 2.519 179.348 176.870 -0.069 0.000 1.086 489 L CA 1.201 56.022 54.840 -0.031 0.000 0.760 489 L CB -0.275 41.798 42.059 0.023 0.000 0.910 489 L HN 0.401 nan 8.230 nan 0.000 0.437 490 M N -0.766 118.807 119.600 -0.046 0.000 2.132 490 M HA -0.140 4.331 4.480 -0.014 0.000 0.263 490 M C 2.570 178.829 176.300 -0.068 0.000 1.065 490 M CA 1.679 56.950 55.300 -0.047 0.000 1.122 490 M CB -0.549 32.034 32.600 -0.028 0.000 1.365 490 M HN 0.294 nan 8.290 nan 0.000 0.411 491 A N 0.886 123.654 122.820 -0.086 0.000 1.865 491 A HA -0.234 4.077 4.320 -0.014 0.000 0.217 491 A C 2.149 179.655 177.584 -0.129 0.000 1.191 491 A CA 2.240 54.218 52.037 -0.098 0.000 0.623 491 A CB -0.711 18.230 19.000 -0.099 0.000 0.826 491 A HN 0.438 nan 8.150 nan 0.000 0.444 492 K N -0.278 119.998 120.400 -0.208 0.000 2.097 492 K HA -0.043 4.269 4.320 -0.014 0.000 0.206 492 K C 1.812 178.351 176.600 -0.101 0.000 1.049 492 K CA 1.264 57.440 56.287 -0.184 0.000 0.933 492 K CB -0.339 32.004 32.500 -0.262 0.000 0.717 492 K HN 0.366 nan 8.250 nan 0.000 0.442 493 A N -0.081 122.689 122.820 -0.083 0.000 2.248 493 A HA 0.116 4.428 4.320 -0.014 0.000 0.210 493 A C 1.401 178.958 177.584 -0.045 0.000 1.174 493 A CA 1.054 53.061 52.037 -0.051 0.000 0.750 493 A CB -0.722 18.254 19.000 -0.040 0.000 0.780 493 A HN 0.611 nan 8.150 nan 0.000 0.478 494 G N -2.232 106.536 108.800 -0.052 0.000 2.141 494 G HA2 -0.176 3.775 3.960 -0.014 0.000 0.242 494 G HA3 -0.176 3.775 3.960 -0.014 0.000 0.242 494 G C -0.075 174.801 174.900 -0.040 0.000 0.982 494 G CA 0.142 45.217 45.100 -0.042 0.000 0.662 494 G HN 0.362 nan 8.290 nan 0.000 0.527 495 L N 2.189 123.385 121.223 -0.045 0.000 2.426 495 L HA 0.493 4.824 4.340 -0.014 0.000 0.271 495 L C 1.752 178.593 176.870 -0.049 0.000 1.169 495 L CA 0.863 55.675 54.840 -0.046 0.000 0.836 495 L CB 0.676 42.705 42.059 -0.049 0.000 1.112 495 L HN 0.460 nan 8.230 nan 0.000 0.465 496 T N -0.001 114.521 114.554 -0.053 0.000 2.748 496 T HA 0.096 4.438 4.350 -0.014 0.000 0.304 496 T C 1.417 176.076 174.700 -0.068 0.000 1.041 496 T CA -0.435 61.634 62.100 -0.052 0.000 1.033 496 T CB 0.392 69.230 68.868 -0.050 0.000 0.995 496 T HN 0.528 nan 8.240 nan 0.000 0.536 497 L N 1.141 122.333 121.223 -0.052 0.000 2.042 497 L HA -0.186 4.145 4.340 -0.014 0.000 0.210 497 L C 3.187 179.978 176.870 -0.131 0.000 1.076 497 L CA 2.243 57.058 54.840 -0.041 0.000 0.749 497 L CB -0.555 41.507 42.059 0.005 0.000 0.893 497 L HN 0.944 nan 8.230 nan 0.000 0.432 498 Q N -1.296 118.386 119.800 -0.196 0.000 2.123 498 Q HA -0.249 4.082 4.340 -0.014 0.000 0.199 498 Q C 1.957 177.607 176.000 -0.582 0.000 0.966 498 Q CA 1.096 56.590 55.803 -0.514 0.000 0.845 498 Q CB -0.423 28.182 28.738 -0.222 0.000 0.907 498 Q HN 0.525 nan 8.270 nan 0.000 0.439 499 Q N 0.865 120.504 119.800 -0.269 0.000 2.112 499 Q HA -0.230 4.102 4.340 -0.014 0.000 0.206 499 Q C 2.211 178.109 176.000 -0.170 0.000 0.987 499 Q CA 2.089 57.784 55.803 -0.180 0.000 0.858 499 Q CB -0.073 28.605 28.738 -0.101 0.000 0.905 499 Q HN 0.545 nan 8.270 nan 0.000 0.420 500 Q N -0.476 119.230 119.800 -0.157 0.000 2.030 500 Q HA -0.219 4.113 4.340 -0.014 0.000 0.204 500 Q C 2.159 178.137 176.000 -0.037 0.000 0.986 500 Q CA 1.784 57.541 55.803 -0.077 0.000 0.843 500 Q CB -0.351 28.364 28.738 -0.038 0.000 0.904 500 Q HN 0.729 nan 8.270 nan 0.000 0.420 501 H N -0.443 118.628 119.070 0.003 0.000 2.428 501 H HA -0.007 4.545 4.556 -0.005 0.000 0.296 501 H C 1.689 177.021 175.328 0.007 0.000 1.062 501 H CA 0.843 56.894 56.048 0.005 0.000 1.350 501 H CB -0.039 29.726 29.762 0.004 0.000 1.403 501 H HN 0.300 nan 8.280 nan 0.000 0.533 502 Q N 0.837 120.619 119.800 -0.030 0.000 2.061 502 Q HA -0.140 4.191 4.340 -0.014 0.000 0.204 502 Q C 2.616 178.636 176.000 0.034 0.000 0.984 502 Q CA 1.594 57.420 55.803 0.039 0.000 0.846 502 Q CB -0.039 28.663 28.738 -0.061 0.000 0.902 502 Q HN 0.443 nan 8.270 nan 0.000 0.421 503 R N 0.387 120.887 120.500 -0.001 0.000 2.075 503 R HA -0.140 4.192 4.340 -0.014 0.000 0.232 503 R C 2.255 178.571 176.300 0.027 0.000 1.126 503 R CA 0.790 56.895 56.100 0.009 0.000 0.963 503 R CB -0.207 30.086 30.300 -0.011 0.000 0.858 503 R HN 0.212 nan 8.270 nan 0.000 0.435 504 L N 0.786 122.032 121.223 0.038 0.000 2.042 504 L HA -0.107 4.224 4.340 -0.014 0.000 0.210 504 L C 2.240 179.141 176.870 0.051 0.000 1.076 504 L CA 2.209 57.075 54.840 0.043 0.000 0.749 504 L CB -0.633 41.460 42.059 0.057 0.000 0.893 504 L HN 0.256 nan 8.230 nan 0.000 0.432 505 A N -1.022 121.838 122.820 0.066 0.000 1.858 505 A HA -0.283 4.029 4.320 -0.014 0.000 0.216 505 A C 2.184 179.804 177.584 0.061 0.000 1.190 505 A CA 1.903 53.977 52.037 0.061 0.000 0.617 505 A CB -0.725 18.317 19.000 0.071 0.000 0.827 505 A HN 0.644 nan 8.150 nan 0.000 0.443 506 Q N -0.386 119.452 119.800 0.063 0.000 2.112 506 Q HA -0.177 4.155 4.340 -0.014 0.000 0.206 506 Q C 2.100 178.154 176.000 0.092 0.000 0.987 506 Q CA 1.789 57.636 55.803 0.074 0.000 0.858 506 Q CB -0.409 28.367 28.738 0.062 0.000 0.905 506 Q HN 0.698 nan 8.270 nan 0.000 0.420 507 L N -0.407 120.859 121.223 0.070 0.000 2.056 507 L HA -0.176 4.155 4.340 -0.014 0.000 0.207 507 L C 2.052 178.976 176.870 0.089 0.000 1.078 507 L CA 0.457 55.341 54.840 0.074 0.000 0.749 507 L CB -0.312 41.759 42.059 0.020 0.000 0.901 507 L HN 0.250 nan 8.230 nan 0.000 0.433 508 L N -0.800 120.462 121.223 0.066 0.000 2.141 508 L HA -0.155 4.176 4.340 -0.014 0.000 0.209 508 L C 2.268 179.173 176.870 0.060 0.000 1.094 508 L CA 1.362 56.237 54.840 0.059 0.000 0.763 508 L CB -0.852 41.234 42.059 0.044 0.000 0.908 508 L HN 0.156 nan 8.230 nan 0.000 0.437 509 L N -0.901 120.361 121.223 0.064 0.000 2.201 509 L HA -0.093 4.238 4.340 -0.014 0.000 0.212 509 L C 2.292 179.206 176.870 0.073 0.000 1.105 509 L CA 1.393 56.258 54.840 0.042 0.000 0.775 509 L CB -0.617 41.473 42.059 0.052 0.000 0.913 509 L HN 0.193 nan 8.230 nan 0.000 0.440 510 I N -1.338 119.338 120.570 0.176 0.000 2.493 510 I HA -0.277 3.885 4.170 -0.014 0.000 0.254 510 I C 2.112 178.348 176.117 0.197 0.000 1.160 510 I CA 0.665 62.136 61.300 0.284 0.000 1.445 510 I CB -0.208 37.989 38.000 0.328 0.000 1.086 510 I HN 0.194 nan 8.210 nan 0.000 0.433 511 L N 0.055 121.355 121.223 0.129 0.000 2.191 511 L HA -0.185 4.146 4.340 -0.014 0.000 0.212 511 L C 2.714 179.613 176.870 0.048 0.000 1.103 511 L CA 1.347 56.243 54.840 0.094 0.000 0.769 511 L CB -0.658 41.447 42.059 0.077 0.000 0.908 511 L HN 0.318 nan 8.230 nan 0.000 0.438 512 S N -0.965 114.724 115.700 -0.018 0.000 2.402 512 S HA -0.173 4.289 4.470 -0.014 0.000 0.229 512 S C 1.984 176.526 174.600 -0.097 0.000 1.021 512 S CA 0.722 58.867 58.200 -0.091 0.000 0.974 512 S CB -0.268 62.824 63.200 -0.180 0.000 0.800 512 S HN 0.472 nan 8.310 nan 0.000 0.484 513 H N 0.885 119.977 119.070 0.037 0.000 2.428 513 H HA 0.125 4.673 4.556 -0.013 0.000 0.296 513 H C 2.160 177.524 175.328 0.060 0.000 1.062 513 H CA 1.475 57.544 56.048 0.035 0.000 1.350 513 H CB -0.280 29.481 29.762 -0.003 0.000 1.403 513 H HN 0.463 nan 8.280 nan 0.000 0.533 514 I N 0.602 121.260 120.570 0.147 0.000 2.252 514 I HA -0.230 3.932 4.170 -0.014 0.000 0.245 514 I C 2.807 178.951 176.117 0.044 0.000 1.102 514 I CA 0.842 62.186 61.300 0.073 0.000 1.385 514 I CB -0.132 37.906 38.000 0.062 0.000 1.064 514 I HN 0.048 nan 8.210 nan 0.000 0.414 515 R N 0.759 121.291 120.500 0.052 0.000 2.094 515 R HA -0.275 4.056 4.340 -0.014 0.000 0.239 515 R C 2.389 178.717 176.300 0.046 0.000 1.137 515 R CA 2.084 58.206 56.100 0.035 0.000 0.943 515 R CB -0.819 29.508 30.300 0.045 0.000 0.850 515 R HN 0.395 nan 8.270 nan 0.000 0.433 516 H N -0.412 118.655 119.070 -0.004 0.000 2.289 516 H HA -0.115 4.434 4.556 -0.013 0.000 0.296 516 H C 1.920 177.246 175.328 -0.004 0.000 1.091 516 H CA 2.775 58.825 56.048 0.004 0.000 1.274 516 H CB -0.151 29.629 29.762 0.030 0.000 1.364 516 H HN 0.196 nan 8.280 nan 0.000 0.490 517 M N -0.855 118.784 119.600 0.065 0.000 2.108 517 M HA -0.224 4.248 4.480 -0.014 0.000 0.261 517 M C 2.675 178.915 176.300 -0.100 0.000 1.066 517 M CA 1.795 57.083 55.300 -0.021 0.000 1.107 517 M CB -0.399 32.206 32.600 0.009 0.000 1.356 517 M HN 0.331 nan 8.290 nan 0.000 0.406 518 S N 0.753 116.387 115.700 -0.110 0.000 2.359 518 S HA -0.185 4.277 4.470 -0.014 0.000 0.224 518 S C 1.425 175.898 174.600 -0.211 0.000 1.035 518 S CA 2.087 60.173 58.200 -0.189 0.000 1.018 518 S CB -0.531 62.552 63.200 -0.195 0.000 0.876 518 S HN 0.564 nan 8.310 nan 0.000 0.448 519 N N 0.310 118.904 118.700 -0.175 0.000 2.120 519 N HA -0.060 4.672 4.740 -0.014 0.000 0.188 519 N C 1.850 177.266 175.510 -0.157 0.000 1.024 519 N CA 1.049 54.000 53.050 -0.165 0.000 0.852 519 N CB -0.045 38.364 38.487 -0.130 0.000 1.003 519 N HN 0.249 nan 8.380 nan 0.000 0.424 520 K N 0.716 120.999 120.400 -0.195 0.000 2.057 520 K HA -0.020 4.291 4.320 -0.014 0.000 0.206 520 K C 2.164 178.739 176.600 -0.042 0.000 1.050 520 K CA 1.019 57.227 56.287 -0.132 0.000 0.935 520 K CB -0.808 31.593 32.500 -0.165 0.000 0.715 520 K HN 0.248 nan 8.250 nan 0.000 0.439 521 G N 0.767 109.527 108.800 -0.067 0.000 2.422 521 G HA2 -0.240 3.712 3.960 -0.014 0.000 0.218 521 G HA3 -0.240 3.712 3.960 -0.014 0.000 0.218 521 G C 1.601 176.508 174.900 0.012 0.000 1.140 521 G CA 0.664 45.752 45.100 -0.020 0.000 0.775 521 G HN 0.179 nan 8.290 nan 0.000 0.545 522 M N 0.338 119.892 119.600 -0.076 0.000 2.200 522 M HA 0.123 4.595 4.480 -0.014 0.000 0.265 522 M C 2.304 178.637 176.300 0.056 0.000 1.066 522 M CA 0.993 56.257 55.300 -0.061 0.000 1.127 522 M CB -0.093 32.358 32.600 -0.248 0.000 1.379 522 M HN 0.065 nan 8.290 nan 0.000 0.420 523 E N -1.000 119.224 120.200 0.041 0.000 2.150 523 E HA -0.236 4.106 4.350 -0.014 0.000 0.193 523 E C 2.055 178.744 176.600 0.148 0.000 0.985 523 E CA 1.066 57.523 56.400 0.095 0.000 0.814 523 E CB -0.606 29.124 29.700 0.051 0.000 0.752 523 E HN 0.651 nan 8.360 nan 0.000 0.466 524 H N 0.512 119.611 119.070 0.049 0.000 2.363 524 H HA -0.064 4.484 4.556 -0.014 0.000 0.301 524 H C 2.177 177.543 175.328 0.063 0.000 1.074 524 H CA 0.889 56.963 56.048 0.043 0.000 1.354 524 H CB 0.101 29.873 29.762 0.017 0.000 1.397 524 H HN 0.102 nan 8.280 nan 0.000 0.516 525 L N 0.543 121.883 121.223 0.195 0.000 2.056 525 L HA -0.163 4.168 4.340 -0.014 0.000 0.207 525 L C 2.413 179.349 176.870 0.110 0.000 1.078 525 L CA 1.646 56.584 54.840 0.163 0.000 0.749 525 L CB -1.261 40.935 42.059 0.229 0.000 0.901 525 L HN 0.234 nan 8.230 nan 0.000 0.433 526 Y N -0.778 119.540 120.300 0.030 0.000 2.165 526 Y HA -0.315 4.227 4.550 -0.013 0.000 0.286 526 Y C 2.917 178.799 175.900 -0.031 0.000 1.155 526 Y CA 2.031 60.143 58.100 0.020 0.000 1.164 526 Y CB -0.209 38.274 38.460 0.039 0.000 0.978 526 Y HN 0.364 nan 8.280 nan 0.000 0.513 527 S N -0.438 115.239 115.700 -0.040 0.000 2.383 527 S HA -0.179 4.283 4.470 -0.014 0.000 0.227 527 S C 1.933 176.399 174.600 -0.223 0.000 1.026 527 S CA 1.489 59.596 58.200 -0.156 0.000 0.981 527 S CB -0.271 62.842 63.200 -0.144 0.000 0.818 527 S HN 0.476 nan 8.310 nan 0.000 0.472 528 M N 1.319 120.779 119.600 -0.234 0.000 2.175 528 M HA 0.105 4.576 4.480 -0.014 0.000 0.264 528 M C 1.415 177.632 176.300 -0.140 0.000 1.063 528 M CA 0.988 56.179 55.300 -0.182 0.000 1.119 528 M CB -1.259 31.256 32.600 -0.142 0.000 1.377 528 M HN 0.252 nan 8.290 nan 0.000 0.415 532 N N 1.382 120.029 118.700 -0.088 0.000 2.725 532 N HA -0.168 4.564 4.740 -0.014 0.000 0.249 532 N C 0.800 176.281 175.510 -0.047 0.000 1.103 532 N CA 0.901 53.914 53.050 -0.062 0.000 0.707 532 N CB -1.003 37.454 38.487 -0.049 0.000 1.043 532 N HN 0.236 nan 8.380 nan 0.000 0.553 533 V N -2.354 117.528 119.914 -0.053 0.000 2.871 533 V HA 0.232 4.344 4.120 -0.014 0.000 0.256 533 V C 0.784 176.866 176.094 -0.019 0.000 1.082 533 V CA 1.380 63.658 62.300 -0.036 0.000 1.105 533 V CB 0.648 32.446 31.823 -0.043 0.000 0.713 533 V HN 0.125 nan 8.190 nan 0.000 0.473 534 V N 1.450 121.352 119.914 -0.020 0.000 2.924 534 V HA 0.543 4.654 4.120 -0.014 0.000 0.300 534 V C -2.838 173.252 176.094 -0.006 0.000 1.227 534 V CA -1.233 61.065 62.300 -0.005 0.000 0.954 534 V CB 2.605 34.432 31.823 0.007 0.000 1.055 534 V HN 0.471 nan 8.190 nan 0.000 0.429 535 P HA 0.435 nan 4.420 nan 0.000 0.287 535 P C -1.095 176.208 177.300 0.006 0.000 1.281 535 P CA -0.196 62.904 63.100 -0.001 0.000 0.781 535 P CB 0.912 32.613 31.700 0.001 0.000 0.903 536 L N 2.187 123.412 121.223 0.004 0.000 2.325 536 L HA 0.331 4.663 4.340 -0.014 0.000 0.279 536 L C 1.273 178.143 176.870 -0.001 0.000 1.054 536 L CA -0.801 54.044 54.840 0.008 0.000 0.804 536 L CB 1.274 43.342 42.059 0.014 0.000 1.200 536 L HN 0.445 nan 8.230 nan 0.000 0.436 537 S N -0.011 115.686 115.700 -0.006 0.000 2.569 537 S HA -0.017 4.445 4.470 -0.014 0.000 0.274 537 S C 0.594 175.180 174.600 -0.024 0.000 1.353 537 S CA -0.536 57.656 58.200 -0.014 0.000 1.023 537 S CB 0.724 63.913 63.200 -0.019 0.000 0.876 537 S HN 0.616 nan 8.310 nan 0.000 0.540 538 D N 0.511 120.898 120.400 -0.021 0.000 2.178 538 D HA -0.072 4.560 4.640 -0.014 0.000 0.201 538 D C 1.695 177.971 176.300 -0.040 0.000 0.980 538 D CA 0.717 54.705 54.000 -0.021 0.000 0.842 538 D CB -0.373 40.419 40.800 -0.014 0.000 0.948 538 D HN 0.470 nan 8.370 nan 0.000 0.472 539 L N 0.672 121.861 121.223 -0.058 0.000 2.017 539 L HA -0.100 4.231 4.340 -0.014 0.000 0.208 539 L C 2.141 178.915 176.870 -0.160 0.000 1.073 539 L CA 1.404 56.186 54.840 -0.097 0.000 0.745 539 L CB -0.641 41.359 42.059 -0.099 0.000 0.894 539 L HN 0.007 nan 8.230 nan 0.000 0.432 540 L N -1.548 119.583 121.223 -0.154 0.000 2.017 540 L HA -0.222 4.109 4.340 -0.014 0.000 0.208 540 L C 2.504 179.314 176.870 -0.100 0.000 1.073 540 L CA 0.767 55.489 54.840 -0.197 0.000 0.745 540 L CB -0.567 41.430 42.059 -0.104 0.000 0.894 540 L HN 0.300 nan 8.230 nan 0.000 0.432 541 L N 0.073 121.274 121.223 -0.035 0.000 2.043 541 L HA -0.260 4.072 4.340 -0.014 0.000 0.212 541 L C 2.496 179.379 176.870 0.022 0.000 1.075 541 L CA 1.763 56.612 54.840 0.015 0.000 0.752 541 L CB -0.833 41.234 42.059 0.013 0.000 0.891 541 L HN 0.289 nan 8.230 nan 0.000 0.432 542 E N -1.802 118.385 120.200 -0.021 0.000 2.072 542 E HA -0.194 4.148 4.350 -0.014 0.000 0.190 542 E C 2.182 178.779 176.600 -0.006 0.000 0.982 542 E CA 0.863 57.256 56.400 -0.012 0.000 0.803 542 E CB -0.039 29.639 29.700 -0.035 0.000 0.755 542 E HN 0.323 nan 8.360 nan 0.000 0.453 543 M N 0.453 119.989 119.600 -0.106 0.000 2.117 543 M HA -0.132 4.340 4.480 -0.014 0.000 0.262 543 M C 2.380 178.838 176.300 0.262 0.000 1.065 543 M CA 1.251 56.473 55.300 -0.130 0.000 1.114 543 M CB -0.932 31.132 32.600 -0.894 0.000 1.361 543 M HN 0.179 nan 8.290 nan 0.000 0.408 544 L N -0.064 121.299 121.223 0.232 0.000 2.042 544 L HA -0.269 4.063 4.340 -0.014 0.000 0.210 544 L C 1.852 178.901 176.870 0.298 0.000 1.076 544 L CA 1.514 56.558 54.840 0.340 0.000 0.749 544 L CB -0.535 41.695 42.059 0.286 0.000 0.893 544 L HN 0.276 nan 8.230 nan 0.000 0.432 545 D N -0.427 120.095 120.400 0.203 0.000 2.144 545 D HA -0.175 4.456 4.640 -0.014 0.000 0.199 545 D C 2.179 178.556 176.300 0.129 0.000 0.984 545 D CA 1.234 55.325 54.000 0.152 0.000 0.834 545 D CB 0.004 40.865 40.800 0.103 0.000 0.955 545 D HN 0.360 nan 8.370 nan 0.000 0.465 546 A N -0.119 122.782 122.820 0.135 0.000 1.978 546 A HA -0.142 4.170 4.320 -0.014 0.000 0.220 546 A C 0.608 178.164 177.584 -0.046 0.000 1.170 546 A CA 1.280 53.344 52.037 0.046 0.000 0.636 546 A CB -0.616 18.405 19.000 0.035 0.000 0.810 546 A HN 0.315 nan 8.150 nan 0.000 0.448 547 H N -2.320 116.817 119.070 0.111 0.000 2.495 547 H HA 0.668 5.215 4.556 -0.015 0.000 0.350 547 H C 0.071 175.403 175.328 0.007 0.000 1.202 547 H CA -0.218 55.870 56.048 0.066 0.000 1.322 547 H CB 0.679 30.487 29.762 0.077 0.000 1.544 547 H HN 0.249 nan 8.280 nan 0.000 0.565 548 R N 1.059 121.607 120.500 0.081 0.000 2.561 548 R HA 0.568 4.899 4.340 -0.014 0.000 0.297 548 R C -1.768 174.462 176.300 -0.116 0.000 0.969 548 R CA -0.398 55.682 56.100 -0.033 0.000 0.879 548 R CB 0.626 30.917 30.300 -0.015 0.000 1.178 548 R HN 0.539 nan 8.270 nan 0.000 0.445 549 L N 1.129 122.168 121.223 -0.307 0.000 2.357 549 L HA 0.683 5.014 4.340 -0.014 0.000 0.244 549 L C -0.770 175.937 176.870 -0.272 0.000 1.115 549 L CA -1.006 53.608 54.840 -0.376 0.000 0.919 549 L CB 1.607 43.288 42.059 -0.629 0.000 1.532 549 L HN 0.585 nan 8.230 nan 0.000 0.416 550 H N 0.000 118.953 119.070 -0.195 0.000 2.539 550 H HA 0.000 4.548 4.556 -0.014 0.000 0.296 550 H CA 0.000 56.093 56.048 0.075 0.000 1.023 550 H CB 0.000 29.784 29.762 0.037 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496