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 1qku_1_C DATA FIRST_RESID 304 DATA SEQUENCE NSLALSLTAD QMVSALLDAE PPILYSEYDP TRPFSEASMM GLLTNLADRE DATA SEQUENCE LVHMINWAKR VPGFVDLTLH DQVHLLECAW LEILMIGLVW RSMEHPGKLL DATA SEQUENCE FAPNLLLDRN QGKCVEGMVE IFDMLLATSS RFRMMNLQGE EFVCLKSIIL DATA SEQUENCE LNSGVYTFLS STLKSLEEKD HIHRVLDKIT DTLIHLMAKA GLTLQQQHQR DATA SEQUENCE LAQLLLILSH IRHMSNKGME HLYSMKCKNV VPLYDLLLEM 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 0.000 175.525 175.510 0.025 0.000 1.280 304 N CA 0.000 53.069 53.050 0.031 0.000 0.885 304 N CB 0.000 38.506 38.487 0.031 0.000 1.341 305 S N 0.338 116.072 115.700 0.056 0.000 2.621 305 S HA 0.474 4.944 4.470 0.000 0.000 0.302 305 S C 1.163 175.791 174.600 0.047 0.000 1.093 305 S CA -0.558 57.668 58.200 0.044 0.000 1.017 305 S CB 0.792 64.023 63.200 0.053 0.000 1.077 305 S HN 0.347 nan 8.310 nan 0.000 0.517 306 L N 2.694 123.932 121.223 0.026 0.000 2.283 306 L HA -0.000 4.340 4.340 0.000 0.000 0.217 306 L C 2.257 179.138 176.870 0.018 0.000 1.104 306 L CA 2.237 57.086 54.840 0.015 0.000 0.772 306 L CB -1.449 40.614 42.059 0.006 0.000 0.899 306 L HN 0.679 nan 8.230 nan 0.000 0.439 307 A N 1.643 124.488 122.820 0.041 0.000 1.915 307 A HA -0.179 4.142 4.320 0.000 0.000 0.220 307 A C 2.004 179.588 177.584 -0.001 0.000 1.198 307 A CA 2.677 54.733 52.037 0.032 0.000 0.647 307 A CB -0.966 18.091 19.000 0.095 0.000 0.825 307 A HN 0.679 nan 8.150 nan 0.000 0.456 308 L N -2.115 119.116 121.223 0.013 0.000 2.857 308 L HA 0.371 4.712 4.340 0.000 0.000 0.249 308 L C 1.151 178.022 176.870 0.001 0.000 1.172 308 L CA 1.018 55.855 54.840 -0.004 0.000 0.980 308 L CB -0.519 41.538 42.059 -0.003 0.000 1.299 308 L HN 0.255 nan 8.230 nan 0.000 0.535 309 S N -1.308 114.395 115.700 0.004 0.000 2.578 309 S HA 0.422 4.892 4.470 0.000 0.000 0.231 309 S C 0.383 174.980 174.600 -0.005 0.000 0.994 309 S CA -0.425 57.776 58.200 0.002 0.000 0.956 309 S CB -0.323 62.880 63.200 0.005 0.000 0.870 309 S HN 0.319 nan 8.310 nan 0.000 0.494 310 L N 3.095 124.311 121.223 -0.012 0.000 2.375 310 L HA 0.403 4.743 4.340 0.000 0.000 0.271 310 L C 0.927 177.780 176.870 -0.029 0.000 1.107 310 L CA -0.579 54.248 54.840 -0.021 0.000 0.806 310 L CB 1.301 43.344 42.059 -0.027 0.000 1.146 310 L HN 0.309 nan 8.230 nan 0.000 0.447 311 T N -0.672 113.860 114.554 -0.036 0.000 2.899 311 T HA 0.249 4.600 4.350 0.000 0.000 0.295 311 T C 1.214 175.860 174.700 -0.090 0.000 1.033 311 T CA -0.192 61.878 62.100 -0.050 0.000 1.084 311 T CB 1.487 70.327 68.868 -0.047 0.000 0.979 311 T HN 0.678 nan 8.240 nan 0.000 0.532 312 A N 1.670 124.410 122.820 -0.133 0.000 2.042 312 A HA -0.143 4.178 4.320 0.000 0.000 0.222 312 A C 1.993 179.422 177.584 -0.259 0.000 1.167 312 A CA 1.823 53.730 52.037 -0.218 0.000 0.649 312 A CB -0.773 18.004 19.000 -0.372 0.000 0.809 312 A HN 0.934 nan 8.150 nan 0.000 0.457 313 D N -0.725 119.533 120.400 -0.237 0.000 2.149 313 D HA -0.096 4.545 4.640 0.000 0.000 0.206 313 D C 2.182 178.427 176.300 -0.092 0.000 0.967 313 D CA 1.259 55.159 54.000 -0.167 0.000 0.848 313 D CB -0.502 40.223 40.800 -0.124 0.000 0.998 313 D HN 0.622 nan 8.370 nan 0.000 0.474 314 Q N 0.219 119.976 119.800 -0.071 0.000 2.096 314 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 314 Q C 2.150 178.123 176.000 -0.046 0.000 0.982 314 Q CA 1.256 57.031 55.803 -0.046 0.000 0.850 314 Q CB -0.226 28.490 28.738 -0.035 0.000 0.901 314 Q HN 0.139 nan 8.270 nan 0.000 0.422 315 M N 0.637 120.202 119.600 -0.059 0.000 2.113 315 M HA -0.206 4.274 4.480 0.000 0.000 0.255 315 M C 1.873 178.143 176.300 -0.050 0.000 1.073 315 M CA 1.706 56.973 55.300 -0.055 0.000 1.091 315 M CB -0.602 31.959 32.600 -0.064 0.000 1.309 315 M HN 0.046 nan 8.290 nan 0.000 0.407 316 V N 0.278 120.157 119.914 -0.057 0.000 2.216 316 V HA -0.284 3.836 4.120 0.000 0.000 0.242 316 V C 2.350 178.430 176.094 -0.024 0.000 1.042 316 V CA 2.413 64.687 62.300 -0.044 0.000 0.991 316 V CB -1.641 30.152 31.823 -0.049 0.000 0.633 316 V HN 0.757 nan 8.190 nan 0.000 0.449 317 S N 0.950 116.638 115.700 -0.021 0.000 2.484 317 S HA -0.193 4.277 4.470 0.000 0.000 0.250 317 S C 1.842 176.441 174.600 -0.001 0.000 0.995 317 S CA 1.401 59.598 58.200 -0.006 0.000 0.967 317 S CB -0.662 62.534 63.200 -0.007 0.000 0.752 317 S HN 0.640 nan 8.310 nan 0.000 0.517 318 A N 2.430 125.243 122.820 -0.011 0.000 1.835 318 A HA 0.278 4.598 4.320 0.000 0.000 0.213 318 A C 2.241 179.825 177.584 -0.001 0.000 1.210 318 A CA 1.075 53.104 52.037 -0.012 0.000 0.605 318 A CB -0.838 18.145 19.000 -0.027 0.000 0.860 318 A HN 0.482 nan 8.150 nan 0.000 0.447 319 L N -0.853 120.368 121.223 -0.004 0.000 2.131 319 L HA -0.150 4.191 4.340 0.000 0.000 0.210 319 L C 2.525 179.439 176.870 0.072 0.000 1.092 319 L CA 0.836 55.695 54.840 0.033 0.000 0.759 319 L CB -0.562 41.504 42.059 0.011 0.000 0.903 319 L HN 0.361 nan 8.230 nan 0.000 0.435 320 L N 0.050 121.295 121.223 0.038 0.000 2.072 320 L HA -0.194 4.146 4.340 0.000 0.000 0.205 320 L C 2.215 179.123 176.870 0.063 0.000 1.079 320 L CA 1.641 56.509 54.840 0.046 0.000 0.752 320 L CB -0.365 41.712 42.059 0.029 0.000 0.906 320 L HN 0.205 nan 8.230 nan 0.000 0.436 321 D N -0.773 119.657 120.400 0.051 0.000 2.224 321 D HA -0.111 4.529 4.640 0.000 0.000 0.205 321 D C 2.100 178.447 176.300 0.078 0.000 0.965 321 D CA 1.060 55.092 54.000 0.054 0.000 0.852 321 D CB 0.226 41.046 40.800 0.034 0.000 0.947 321 D HN 0.352 nan 8.370 nan 0.000 0.494 322 A N 0.601 123.478 122.820 0.096 0.000 1.933 322 A HA -0.109 4.211 4.320 0.000 0.000 0.218 322 A C 1.131 178.886 177.584 0.284 0.000 1.175 322 A CA 0.567 52.695 52.037 0.152 0.000 0.628 322 A CB -0.447 18.618 19.000 0.108 0.000 0.814 322 A HN 0.139 nan 8.150 nan 0.000 0.444 323 E N 0.824 121.164 120.200 0.234 0.000 2.892 323 E HA -0.036 4.314 4.350 0.000 0.000 0.273 323 E C -1.996 174.680 176.600 0.127 0.000 0.921 323 E CA -0.214 56.274 56.400 0.147 0.000 0.968 323 E CB 0.186 29.937 29.700 0.085 0.000 0.941 323 E HN 0.444 nan 8.360 nan 0.000 0.492 324 P HA 0.331 nan 4.420 nan 0.000 0.279 324 P C -2.418 174.887 177.300 0.008 0.000 1.276 324 P CA -1.223 61.921 63.100 0.072 0.000 0.801 324 P CB 0.104 31.832 31.700 0.047 0.000 1.127 325 P HA 0.339 nan 4.420 nan 0.000 0.276 325 P C -0.221 177.011 177.300 -0.113 0.000 1.252 325 P CA -0.302 62.764 63.100 -0.057 0.000 0.802 325 P CB 0.805 32.468 31.700 -0.063 0.000 1.035 326 I N 2.250 122.793 120.570 -0.046 0.000 2.373 326 I HA 0.140 4.310 4.170 0.000 0.000 0.287 326 I C 0.989 177.092 176.117 -0.023 0.000 1.124 326 I CA -0.843 60.414 61.300 -0.071 0.000 1.273 326 I CB -0.412 37.537 38.000 -0.084 0.000 1.578 326 I HN 0.216 nan 8.210 nan 0.000 0.572 327 L N 1.145 122.341 121.223 -0.045 0.000 2.706 327 L HA 0.003 4.344 4.340 0.000 0.000 0.282 327 L C -0.429 176.540 176.870 0.164 0.000 1.219 327 L CA 0.134 55.015 54.840 0.069 0.000 0.935 327 L CB -0.339 41.686 42.059 -0.056 0.000 1.204 327 L HN 0.203 nan 8.230 nan 0.000 0.491 328 Y N 3.174 123.457 120.300 -0.028 0.000 2.394 328 Y HA 0.175 4.726 4.550 0.000 0.000 0.351 328 Y C 1.492 177.400 175.900 0.014 0.000 1.272 328 Y CA -0.058 58.039 58.100 -0.006 0.000 1.508 328 Y CB 0.425 38.893 38.460 0.014 0.000 1.369 328 Y HN 0.929 nan 8.280 nan 0.000 0.639 329 S N 0.032 115.845 115.700 0.187 0.000 2.869 329 S HA 0.556 5.026 4.470 0.000 0.000 0.237 329 S C -0.239 174.473 174.600 0.185 0.000 1.077 329 S CA -0.084 58.205 58.200 0.147 0.000 1.140 329 S CB 0.959 64.218 63.200 0.099 0.000 1.187 329 S HN 0.609 nan 8.310 nan 0.000 0.571 330 E N -0.911 119.411 120.200 0.204 0.000 3.640 330 E HA 0.206 4.556 4.350 0.000 0.000 0.157 330 E C -0.522 176.211 176.600 0.220 0.000 0.974 330 E CA -0.787 55.729 56.400 0.194 0.000 1.465 330 E CB -1.423 28.354 29.700 0.127 0.000 1.098 330 E HN 0.688 nan 8.360 nan 0.000 0.414 331 Y N 1.188 121.527 120.300 0.065 0.000 2.426 331 Y HA 0.420 4.970 4.550 0.000 0.000 0.344 331 Y C -0.222 175.748 175.900 0.115 0.000 1.256 331 Y CA -0.537 57.609 58.100 0.077 0.000 1.451 331 Y CB 0.656 39.152 38.460 0.060 0.000 1.342 331 Y HN 0.075 nan 8.280 nan 0.000 0.600 332 D N 2.957 123.274 120.400 -0.138 0.000 2.344 332 D HA 0.270 4.910 4.640 0.000 0.000 0.239 332 D C -2.420 173.733 176.300 -0.245 0.000 1.064 332 D CA -2.581 51.266 54.000 -0.255 0.000 0.829 332 D CB 1.973 42.736 40.800 -0.061 0.000 1.129 332 D HN 0.401 nan 8.370 nan 0.000 0.506 333 P HA -0.117 nan 4.420 nan 0.000 0.226 333 P C 1.053 178.244 177.300 -0.182 0.000 1.161 333 P CA 0.746 63.699 63.100 -0.244 0.000 0.804 333 P CB 0.231 31.802 31.700 -0.216 0.000 0.829 334 T N -0.498 113.968 114.554 -0.147 0.000 2.496 334 T HA -0.110 4.240 4.350 0.000 0.000 0.254 334 T C 1.309 175.955 174.700 -0.090 0.000 1.161 334 T CA 0.520 62.560 62.100 -0.101 0.000 1.231 334 T CB -1.231 67.592 68.868 -0.075 0.000 0.866 334 T HN -0.024 nan 8.240 nan 0.000 0.396 335 R N 3.587 124.054 120.500 -0.056 0.000 2.404 335 R HA 0.217 4.557 4.340 0.000 0.000 0.315 335 R C -2.152 174.124 176.300 -0.040 0.000 1.032 335 R CA -1.518 54.564 56.100 -0.031 0.000 0.992 335 R CB 0.215 30.518 30.300 0.004 0.000 0.959 335 R HN 0.516 nan 8.270 nan 0.000 0.428 336 P HA -0.187 nan 4.420 nan 0.000 0.270 336 P C -0.534 176.779 177.300 0.022 0.000 1.216 336 P CA 0.546 63.551 63.100 -0.157 0.000 0.788 336 P CB 0.426 32.057 31.700 -0.114 0.000 0.883 337 F N 0.374 120.328 119.950 0.008 0.000 2.512 337 F HA 0.049 4.576 4.527 0.000 0.000 0.350 337 F C 1.763 177.561 175.800 -0.004 0.000 1.212 337 F CA -0.413 57.591 58.000 0.007 0.000 1.099 337 F CB -0.035 38.969 39.000 0.007 0.000 1.238 337 F HN 0.230 nan 8.300 nan 0.000 0.600 338 S N 2.719 118.530 115.700 0.185 0.000 2.586 338 S HA 0.060 4.530 4.470 0.000 0.000 0.274 338 S C 1.324 175.968 174.600 0.073 0.000 1.281 338 S CA -0.654 57.603 58.200 0.095 0.000 1.035 338 S CB 1.323 64.562 63.200 0.065 0.000 0.962 338 S HN 0.804 nan 8.310 nan 0.000 0.512 339 E N 3.437 123.664 120.200 0.044 0.000 2.095 339 E HA -0.278 4.072 4.350 0.000 0.000 0.212 339 E C 1.908 178.525 176.600 0.028 0.000 1.044 339 E CA 2.062 58.478 56.400 0.027 0.000 0.857 339 E CB -0.582 29.129 29.700 0.017 0.000 0.764 339 E HN 0.791 nan 8.360 nan 0.000 0.462 340 A N 0.433 123.271 122.820 0.029 0.000 1.858 340 A HA -0.209 4.111 4.320 0.000 0.000 0.216 340 A C 2.421 180.027 177.584 0.037 0.000 1.190 340 A CA 2.092 54.146 52.037 0.029 0.000 0.617 340 A CB -1.189 17.823 19.000 0.021 0.000 0.827 340 A HN 0.408 nan 8.150 nan 0.000 0.443 341 S N -0.877 114.854 115.700 0.052 0.000 2.378 341 S HA -0.311 4.159 4.470 0.000 0.000 0.229 341 S C 2.137 176.758 174.600 0.035 0.000 1.052 341 S CA 2.360 60.603 58.200 0.071 0.000 1.084 341 S CB -0.426 62.852 63.200 0.131 0.000 0.950 341 S HN 0.591 nan 8.310 nan 0.000 0.440 342 M N -0.180 119.409 119.600 -0.018 0.000 2.156 342 M HA -0.016 4.464 4.480 0.000 0.000 0.264 342 M C 2.131 178.378 176.300 -0.089 0.000 1.067 342 M CA 1.377 56.582 55.300 -0.158 0.000 1.131 342 M CB -0.192 32.245 32.600 -0.273 0.000 1.368 342 M HN 0.331 nan 8.290 nan 0.000 0.416 343 M N 0.243 119.832 119.600 -0.017 0.000 2.082 343 M HA -0.157 4.323 4.480 0.000 0.000 0.258 343 M C 2.311 178.652 176.300 0.068 0.000 1.071 343 M CA 2.174 57.497 55.300 0.039 0.000 1.103 343 M CB -1.999 30.641 32.600 0.067 0.000 1.307 343 M HN 0.503 nan 8.290 nan 0.000 0.409 344 G N 0.352 109.197 108.800 0.074 0.000 2.440 344 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 344 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 344 G C 1.569 176.551 174.900 0.136 0.000 1.154 344 G CA 0.424 45.600 45.100 0.127 0.000 0.767 344 G HN 0.332 nan 8.290 nan 0.000 0.552 345 L N 0.306 121.565 121.223 0.060 0.000 2.012 345 L HA 0.002 4.342 4.340 0.000 0.000 0.210 345 L C 2.884 179.762 176.870 0.013 0.000 1.073 345 L CA 1.538 56.400 54.840 0.036 0.000 0.748 345 L CB -0.779 41.260 42.059 -0.032 0.000 0.891 345 L HN 0.254 nan 8.230 nan 0.000 0.431 346 L N -0.712 120.496 121.223 -0.026 0.000 2.007 346 L HA -0.201 4.139 4.340 0.000 0.000 0.205 346 L C 2.585 179.502 176.870 0.079 0.000 1.073 346 L CA 1.796 56.636 54.840 -0.000 0.000 0.744 346 L CB -1.260 40.778 42.059 -0.036 0.000 0.898 346 L HN 0.339 nan 8.230 nan 0.000 0.435 347 T N -2.473 112.151 114.554 0.117 0.000 2.822 347 T HA -0.261 4.089 4.350 0.000 0.000 0.270 347 T C 1.511 176.186 174.700 -0.040 0.000 1.064 347 T CA 1.941 64.128 62.100 0.145 0.000 1.131 347 T CB -0.697 68.333 68.868 0.270 0.000 0.858 347 T HN 0.323 nan 8.240 nan 0.000 0.483 348 N N 0.833 119.513 118.700 -0.034 0.000 2.080 348 N HA -0.030 4.711 4.740 0.000 0.000 0.189 348 N C 1.784 177.152 175.510 -0.237 0.000 1.036 348 N CA 1.046 53.902 53.050 -0.323 0.000 0.846 348 N CB -0.566 37.935 38.487 0.024 0.000 1.015 348 N HN 0.289 nan 8.380 nan 0.000 0.423 349 L N 0.656 121.845 121.223 -0.055 0.000 2.012 349 L HA 0.028 4.368 4.340 0.000 0.000 0.210 349 L C 2.166 179.032 176.870 -0.006 0.000 1.073 349 L CA 1.971 56.809 54.840 -0.004 0.000 0.748 349 L CB -1.281 40.816 42.059 0.063 0.000 0.891 349 L HN 0.294 nan 8.230 nan 0.000 0.431 350 A N -0.739 122.094 122.820 0.022 0.000 1.841 350 A HA -0.321 3.999 4.320 0.000 0.000 0.216 350 A C 2.223 179.814 177.584 0.012 0.000 1.199 350 A CA 2.083 54.166 52.037 0.077 0.000 0.621 350 A CB -1.273 17.824 19.000 0.163 0.000 0.835 350 A HN 0.628 nan 8.150 nan 0.000 0.445 351 D N -0.724 119.596 120.400 -0.134 0.000 2.133 351 D HA -0.219 4.421 4.640 0.000 0.000 0.192 351 D C 2.193 178.427 176.300 -0.111 0.000 1.001 351 D CA 1.676 55.559 54.000 -0.195 0.000 0.844 351 D CB -0.154 40.342 40.800 -0.507 0.000 0.944 351 D HN 0.467 nan 8.370 nan 0.000 0.447 352 R N 0.248 120.680 120.500 -0.114 0.000 2.061 352 R HA -0.107 4.233 4.340 0.000 0.000 0.230 352 R C 2.543 178.918 176.300 0.126 0.000 1.140 352 R CA 1.259 57.363 56.100 0.007 0.000 0.940 352 R CB -0.403 29.906 30.300 0.016 0.000 0.839 352 R HN 0.305 nan 8.270 nan 0.000 0.429 353 E N 0.634 120.890 120.200 0.093 0.000 2.187 353 E HA -0.234 4.116 4.350 0.000 0.000 0.199 353 E C 1.758 178.457 176.600 0.166 0.000 1.004 353 E CA 0.965 57.435 56.400 0.116 0.000 0.813 353 E CB 0.012 29.736 29.700 0.039 0.000 0.736 353 E HN 0.065 nan 8.360 nan 0.000 0.468 354 L N -0.007 121.290 121.223 0.124 0.000 2.265 354 L HA -0.138 4.203 4.340 0.000 0.000 0.215 354 L C 2.028 178.957 176.870 0.099 0.000 1.117 354 L CA 1.019 55.932 54.840 0.121 0.000 0.782 354 L CB -0.121 41.976 42.059 0.064 0.000 0.914 354 L HN 0.078 nan 8.230 nan 0.000 0.441 355 V N -1.598 118.368 119.914 0.087 0.000 2.488 355 V HA -0.241 3.879 4.120 0.000 0.000 0.246 355 V C 2.196 178.264 176.094 -0.043 0.000 1.046 355 V CA 1.493 63.789 62.300 -0.007 0.000 1.053 355 V CB -0.800 30.972 31.823 -0.086 0.000 0.679 355 V HN 0.491 nan 8.190 nan 0.000 0.458 356 H N -0.968 118.134 119.070 0.053 0.000 2.436 356 H HA 0.036 4.592 4.556 0.000 0.000 0.294 356 H C 2.075 177.473 175.328 0.118 0.000 1.048 356 H CA 1.442 57.534 56.048 0.072 0.000 1.353 356 H CB -0.192 29.603 29.762 0.054 0.000 1.414 356 H HN 0.283 nan 8.280 nan 0.000 0.536 357 M N 0.318 120.055 119.600 0.229 0.000 2.108 357 M HA -0.160 4.320 4.480 0.000 0.000 0.261 357 M C 1.579 178.047 176.300 0.279 0.000 1.066 357 M CA 1.668 57.115 55.300 0.244 0.000 1.107 357 M CB -0.094 32.617 32.600 0.185 0.000 1.356 357 M HN 0.262 nan 8.290 nan 0.000 0.406 358 I N 0.713 121.382 120.570 0.166 0.000 2.127 358 I HA -0.381 3.789 4.170 0.000 0.000 0.241 358 I C 1.880 178.041 176.117 0.074 0.000 1.075 358 I CA 1.989 63.353 61.300 0.106 0.000 1.334 358 I CB -0.854 37.184 38.000 0.064 0.000 1.040 358 I HN 0.481 nan 8.210 nan 0.000 0.405 359 N N -0.256 118.494 118.700 0.082 0.000 2.166 359 N HA -0.257 4.483 4.740 0.000 0.000 0.186 359 N C 1.733 177.290 175.510 0.078 0.000 1.019 359 N CA 1.324 54.411 53.050 0.061 0.000 0.856 359 N CB -0.290 38.228 38.487 0.052 0.000 0.993 359 N HN 0.426 nan 8.380 nan 0.000 0.426 360 W N 2.529 123.808 121.300 -0.036 0.000 2.333 360 W HA -0.190 4.470 4.660 0.000 0.000 0.316 360 W C 2.468 178.896 176.519 -0.151 0.000 1.215 360 W CA 1.919 59.226 57.345 -0.064 0.000 1.278 360 W CB -0.664 28.764 29.460 -0.055 0.000 1.154 360 W HN 0.025 nan 8.180 nan 0.000 0.486 361 A N 0.965 123.545 122.820 -0.399 0.000 1.896 361 A HA -0.352 3.968 4.320 0.000 0.000 0.220 361 A C 1.897 178.970 177.584 -0.852 0.000 1.206 361 A CA 2.886 54.310 52.037 -1.023 0.000 0.647 361 A CB -1.114 17.396 19.000 -0.818 0.000 0.828 361 A HN 0.286 nan 8.150 nan 0.000 0.455 362 K N -0.414 119.794 120.400 -0.321 0.000 2.113 362 K HA -0.131 4.190 4.320 0.000 0.000 0.208 362 K C 2.050 178.585 176.600 -0.109 0.000 1.047 362 K CA 1.817 58.073 56.287 -0.052 0.000 0.928 362 K CB -0.301 32.201 32.500 0.003 0.000 0.716 362 K HN 0.588 nan 8.250 nan 0.000 0.446 363 R N -0.080 120.283 120.500 -0.229 0.000 2.193 363 R HA 0.055 4.395 4.340 0.000 0.000 0.213 363 R C 0.125 176.267 176.300 -0.264 0.000 1.055 363 R CA 0.079 56.062 56.100 -0.195 0.000 0.995 363 R CB -0.010 30.203 30.300 -0.145 0.000 0.893 363 R HN -0.071 nan 8.270 nan 0.000 0.459 364 V N 3.240 122.866 119.914 -0.480 0.000 2.763 364 V HA 0.031 4.151 4.120 0.000 0.000 0.306 364 V C -2.023 173.985 176.094 -0.145 0.000 1.059 364 V CA -1.252 60.796 62.300 -0.419 0.000 1.138 364 V CB 0.690 32.103 31.823 -0.683 0.000 0.940 364 V HN 0.018 nan 8.190 nan 0.000 0.489 365 P HA 0.256 nan 4.420 nan 0.000 0.271 365 P C 0.968 178.291 177.300 0.037 0.000 1.216 365 P CA 1.189 64.278 63.100 -0.019 0.000 0.776 365 P CB 0.746 32.425 31.700 -0.034 0.000 0.881 366 G N 1.933 110.790 108.800 0.095 0.000 2.302 366 G HA2 -0.398 3.562 3.960 0.000 0.000 0.263 366 G HA3 -0.398 3.562 3.960 0.000 0.000 0.263 366 G C 0.952 175.995 174.900 0.238 0.000 0.995 366 G CA 0.416 45.654 45.100 0.230 0.000 0.622 366 G HN 0.502 nan 8.290 nan 0.000 0.538 367 F N 1.964 121.915 119.950 0.002 0.000 2.102 367 F HA 0.000 4.527 4.527 0.000 0.000 0.298 367 F C 2.698 178.482 175.800 -0.026 0.000 1.105 367 F CA 2.747 60.730 58.000 -0.030 0.000 1.239 367 F CB -0.233 38.689 39.000 -0.129 0.000 0.991 367 F HN 0.440 nan 8.300 nan 0.000 0.474 368 V N -2.747 117.177 119.914 0.017 0.000 3.380 368 V HA -0.092 4.028 4.120 0.000 0.000 0.268 368 V C 1.329 177.339 176.094 -0.139 0.000 1.168 368 V CA 1.554 63.807 62.300 -0.079 0.000 1.156 368 V CB -0.893 30.931 31.823 0.002 0.000 0.785 368 V HN 0.202 nan 8.190 nan 0.000 0.487 369 D N 0.775 121.096 120.400 -0.131 0.000 2.347 369 D HA 0.159 4.799 4.640 0.000 0.000 0.215 369 D C 1.016 177.147 176.300 -0.283 0.000 0.976 369 D CA 0.500 54.366 54.000 -0.224 0.000 0.884 369 D CB 0.215 40.807 40.800 -0.347 0.000 0.915 369 D HN 0.455 nan 8.370 nan 0.000 0.526 370 L N 0.558 121.623 121.223 -0.264 0.000 2.490 370 L HA 0.161 4.501 4.340 0.000 0.000 0.245 370 L C 1.041 177.758 176.870 -0.254 0.000 1.185 370 L CA -0.481 54.203 54.840 -0.259 0.000 0.813 370 L CB 0.368 42.228 42.059 -0.332 0.000 1.233 370 L HN -0.079 nan 8.230 nan 0.000 0.489 371 T N -1.965 112.445 114.554 -0.240 0.000 2.889 371 T HA 0.310 4.660 4.350 0.000 0.000 0.291 371 T C 1.339 175.911 174.700 -0.213 0.000 0.995 371 T CA -0.760 61.226 62.100 -0.190 0.000 1.092 371 T CB 0.934 69.714 68.868 -0.146 0.000 0.954 371 T HN 0.426 nan 8.240 nan 0.000 0.506 372 L N 0.979 122.091 121.223 -0.185 0.000 1.991 372 L HA -0.266 4.074 4.340 0.000 0.000 0.221 372 L C 2.716 179.459 176.870 -0.211 0.000 1.079 372 L CA 2.088 56.802 54.840 -0.210 0.000 0.778 372 L CB -0.975 40.940 42.059 -0.239 0.000 0.893 372 L HN 0.841 nan 8.230 nan 0.000 0.437 373 H N -0.691 118.303 119.070 -0.127 0.000 2.390 373 H HA -0.191 4.365 4.556 0.000 0.000 0.298 373 H C 2.010 177.241 175.328 -0.162 0.000 1.106 373 H CA 1.655 57.635 56.048 -0.113 0.000 1.297 373 H CB 0.000 29.700 29.762 -0.103 0.000 1.375 373 H HN 0.363 nan 8.280 nan 0.000 0.509 374 D N 0.076 120.357 120.400 -0.198 0.000 2.224 374 D HA -0.107 4.533 4.640 0.000 0.000 0.205 374 D C 1.890 178.004 176.300 -0.310 0.000 0.965 374 D CA 0.807 54.511 54.000 -0.494 0.000 0.852 374 D CB 0.029 40.315 40.800 -0.857 0.000 0.947 374 D HN 0.569 nan 8.370 nan 0.000 0.494 375 Q N 0.187 119.824 119.800 -0.271 0.000 2.083 375 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 375 Q C 2.453 178.559 176.000 0.177 0.000 0.969 375 Q CA 0.756 56.402 55.803 -0.262 0.000 0.838 375 Q CB 0.127 28.623 28.738 -0.402 0.000 0.900 375 Q HN 0.114 nan 8.270 nan 0.000 0.436 376 V N 0.805 120.780 119.914 0.102 0.000 2.295 376 V HA -0.301 3.819 4.120 0.000 0.000 0.246 376 V C 2.297 178.506 176.094 0.191 0.000 1.049 376 V CA 2.036 64.422 62.300 0.143 0.000 1.024 376 V CB -0.838 31.029 31.823 0.073 0.000 0.648 376 V HN 0.505 nan 8.190 nan 0.000 0.447 377 H N 0.487 119.592 119.070 0.059 0.000 2.265 377 H HA -0.176 4.380 4.556 0.000 0.000 0.295 377 H C 2.236 177.670 175.328 0.176 0.000 1.084 377 H CA 2.420 58.516 56.048 0.081 0.000 1.261 377 H CB -0.412 29.343 29.762 -0.010 0.000 1.360 377 H HN 0.323 nan 8.280 nan 0.000 0.487 378 L N 0.036 121.559 121.223 0.500 0.000 1.971 378 L HA -0.245 4.095 4.340 0.000 0.000 0.215 378 L C 3.170 180.275 176.870 0.391 0.000 1.072 378 L CA 1.292 56.414 54.840 0.469 0.000 0.758 378 L CB -0.750 41.610 42.059 0.501 0.000 0.889 378 L HN 0.234 nan 8.230 nan 0.000 0.433 379 L N 0.049 121.507 121.223 0.391 0.000 1.978 379 L HA -0.280 4.060 4.340 0.000 0.000 0.218 379 L C 2.765 179.840 176.870 0.343 0.000 1.075 379 L CA 2.163 57.197 54.840 0.324 0.000 0.767 379 L CB -0.469 41.760 42.059 0.283 0.000 0.890 379 L HN 0.460 nan 8.230 nan 0.000 0.434 380 E N -1.555 118.816 120.200 0.285 0.000 2.478 380 E HA -0.203 4.148 4.350 0.000 0.000 0.198 380 E C 2.040 178.880 176.600 0.399 0.000 1.046 380 E CA 0.925 57.520 56.400 0.325 0.000 0.870 380 E CB -0.353 29.434 29.700 0.145 0.000 0.818 380 E HN 0.499 nan 8.360 nan 0.000 0.527 381 C N -0.125 119.333 119.300 0.263 0.000 2.634 381 C HA 0.464 4.924 4.460 0.000 0.000 0.268 381 C C 2.100 177.223 174.990 0.222 0.000 1.322 381 C CA 0.711 59.804 59.018 0.126 0.000 1.737 381 C CB -0.423 27.427 27.740 0.182 0.000 1.976 381 C HN 0.610 nan 8.230 nan 0.000 0.547 382 A N -0.076 122.909 122.820 0.276 0.000 2.456 382 A HA 0.200 4.520 4.320 0.000 0.000 0.237 382 A C 1.706 179.340 177.584 0.083 0.000 1.217 382 A CA 0.313 52.443 52.037 0.155 0.000 0.962 382 A CB -0.721 18.369 19.000 0.151 0.000 1.079 382 A HN 0.797 nan 8.150 nan 0.000 0.536 383 W N 0.171 121.564 121.300 0.154 0.000 2.277 383 W HA -0.330 4.330 4.660 0.000 0.000 0.327 383 W C 1.117 177.674 176.519 0.063 0.000 1.284 383 W CA 1.770 59.180 57.345 0.109 0.000 1.277 383 W CB -1.338 28.191 29.460 0.116 0.000 1.141 383 W HN 0.310 nan 8.180 nan 0.000 0.482 384 L N 1.841 122.208 121.223 -1.427 0.000 2.093 384 L HA -0.097 4.243 4.340 0.000 0.000 0.208 384 L C 2.682 179.228 176.870 -0.540 0.000 1.085 384 L CA 2.191 56.254 54.840 -1.296 0.000 0.755 384 L CB -0.964 40.144 42.059 -1.586 0.000 0.904 384 L HN 0.033 nan 8.230 nan 0.000 0.435 385 E N -0.452 119.534 120.200 -0.357 0.000 2.077 385 E HA -0.231 4.119 4.350 0.000 0.000 0.193 385 E C 2.246 178.758 176.600 -0.147 0.000 0.989 385 E CA 1.680 57.967 56.400 -0.188 0.000 0.800 385 E CB -0.176 29.471 29.700 -0.088 0.000 0.746 385 E HN 0.557 nan 8.360 nan 0.000 0.452 386 I N 0.925 121.418 120.570 -0.128 0.000 2.202 386 I HA -0.269 3.901 4.170 0.000 0.000 0.242 386 I C 2.408 178.440 176.117 -0.141 0.000 1.091 386 I CA 0.876 62.100 61.300 -0.127 0.000 1.368 386 I CB -0.235 37.707 38.000 -0.097 0.000 1.058 386 I HN 0.116 nan 8.210 nan 0.000 0.410 387 L N -0.130 121.013 121.223 -0.134 0.000 2.129 387 L HA -0.258 4.083 4.340 0.000 0.000 0.212 387 L C 2.570 179.343 176.870 -0.162 0.000 1.087 387 L CA 1.564 56.332 54.840 -0.120 0.000 0.757 387 L CB -0.296 41.709 42.059 -0.090 0.000 0.896 387 L HN 0.324 nan 8.230 nan 0.000 0.434 388 M N -1.338 118.153 119.600 -0.182 0.000 2.248 388 M HA -0.136 4.345 4.480 0.000 0.000 0.265 388 M C 2.271 178.507 176.300 -0.107 0.000 1.079 388 M CA 1.342 56.527 55.300 -0.191 0.000 1.150 388 M CB -0.108 32.364 32.600 -0.213 0.000 1.366 388 M HN 0.166 nan 8.290 nan 0.000 0.433 389 I N 0.466 121.020 120.570 -0.026 0.000 2.567 389 I HA -0.158 4.012 4.170 0.000 0.000 0.257 389 I C 1.951 178.258 176.117 0.318 0.000 1.184 389 I CA 1.097 62.491 61.300 0.155 0.000 1.451 389 I CB -0.167 37.936 38.000 0.172 0.000 1.089 389 I HN 0.265 nan 8.210 nan 0.000 0.441 390 G N 0.903 109.799 108.800 0.159 0.000 2.425 390 G HA2 -0.247 3.713 3.960 0.000 0.000 0.213 390 G HA3 -0.247 3.713 3.960 0.000 0.000 0.213 390 G C 1.456 176.365 174.900 0.014 0.000 1.201 390 G CA 0.617 45.824 45.100 0.179 0.000 0.799 390 G HN 0.362 nan 8.290 nan 0.000 0.534 391 L N 1.040 122.176 121.223 -0.146 0.000 2.034 391 L HA -0.157 4.184 4.340 0.000 0.000 0.217 391 L C 2.858 179.581 176.870 -0.246 0.000 1.077 391 L CA 1.838 56.487 54.840 -0.319 0.000 0.769 391 L CB -0.730 41.010 42.059 -0.533 0.000 0.890 391 L HN 0.084 nan 8.230 nan 0.000 0.435 392 V N -0.790 119.038 119.914 -0.144 0.000 2.392 392 V HA -0.333 3.787 4.120 0.000 0.000 0.249 392 V C 2.162 178.296 176.094 0.067 0.000 1.059 392 V CA 2.207 64.458 62.300 -0.081 0.000 1.051 392 V CB -0.893 30.868 31.823 -0.103 0.000 0.658 392 V HN 0.772 nan 8.190 nan 0.000 0.455 393 W N 1.075 122.305 121.300 -0.117 0.000 2.378 393 W HA -0.175 4.485 4.660 0.000 0.000 0.313 393 W C 2.622 178.966 176.519 -0.293 0.000 1.197 393 W CA 1.520 58.694 57.345 -0.285 0.000 1.304 393 W CB -0.219 28.722 29.460 -0.865 0.000 1.148 393 W HN 0.148 nan 8.180 nan 0.000 0.494 394 R N 0.224 120.556 120.500 -0.280 0.000 2.127 394 R HA -0.126 4.214 4.340 0.000 0.000 0.238 394 R C 2.164 178.207 176.300 -0.427 0.000 1.134 394 R CA 1.866 57.727 56.100 -0.398 0.000 0.975 394 R CB -0.600 29.519 30.300 -0.301 0.000 0.865 394 R HN 0.039 nan 8.270 nan 0.000 0.447 395 S N 0.427 115.926 115.700 -0.335 0.000 2.603 395 S HA 0.051 4.521 4.470 0.000 0.000 0.220 395 S C 1.657 176.158 174.600 -0.166 0.000 0.967 395 S CA 0.183 58.212 58.200 -0.285 0.000 0.920 395 S CB 0.077 63.129 63.200 -0.246 0.000 0.773 395 S HN 0.208 nan 8.310 nan 0.000 0.529 396 M N 1.817 121.292 119.600 -0.208 0.000 2.226 396 M HA -0.237 4.243 4.480 0.000 0.000 0.257 396 M C 1.867 178.123 176.300 -0.074 0.000 1.070 396 M CA 1.876 57.082 55.300 -0.156 0.000 1.087 396 M CB -0.862 31.524 32.600 -0.357 0.000 1.278 396 M HN 0.399 nan 8.290 nan 0.000 0.426 397 E N -1.232 118.948 120.200 -0.033 0.000 2.347 397 E HA -0.134 4.216 4.350 0.000 0.000 0.196 397 E C -0.058 176.534 176.600 -0.013 0.000 1.008 397 E CA 0.536 56.927 56.400 -0.015 0.000 0.852 397 E CB -0.159 29.491 29.700 -0.085 0.000 0.783 397 E HN 0.609 nan 8.360 nan 0.000 0.505 398 H N 0.912 119.907 119.070 -0.125 0.000 2.482 398 H HA 0.185 4.741 4.556 0.000 0.000 0.231 398 H C -2.264 173.021 175.328 -0.071 0.000 1.612 398 H CA -3.102 52.892 56.048 -0.090 0.000 1.279 398 H CB -0.560 29.146 29.762 -0.093 0.000 1.562 398 H HN 0.067 nan 8.280 nan 0.000 0.553 399 P HA -0.020 nan 4.420 nan 0.000 0.266 399 P C 1.136 178.451 177.300 0.025 0.000 1.186 399 P CA 1.106 64.214 63.100 0.013 0.000 0.767 399 P CB 0.891 32.589 31.700 -0.003 0.000 0.820 400 G N 1.390 110.202 108.800 0.021 0.000 2.168 400 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 400 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 400 G C -0.089 174.839 174.900 0.047 0.000 0.977 400 G CA 0.543 45.664 45.100 0.035 0.000 0.659 400 G HN 0.664 nan 8.290 nan 0.000 0.533 401 K N -0.775 119.644 120.400 0.031 0.000 2.502 401 K HA 0.661 4.981 4.320 0.000 0.000 0.257 401 K C -0.555 176.016 176.600 -0.048 0.000 0.938 401 K CA -0.924 55.379 56.287 0.026 0.000 0.819 401 K CB 2.053 34.585 32.500 0.055 0.000 1.333 401 K HN 0.071 nan 8.250 nan 0.000 0.434 402 L N 3.280 124.460 121.223 -0.073 0.000 2.265 402 L HA 0.392 4.732 4.340 0.000 0.000 0.289 402 L C -0.165 176.637 176.870 -0.114 0.000 1.033 402 L CA -0.675 54.061 54.840 -0.173 0.000 0.814 402 L CB 0.998 42.901 42.059 -0.261 0.000 1.203 402 L HN 0.467 nan 8.230 nan 0.000 0.423 403 L N 3.671 124.736 121.223 -0.264 0.000 2.391 403 L HA 0.119 4.459 4.340 0.000 0.000 0.249 403 L C 0.807 177.531 176.870 -0.244 0.000 1.308 403 L CA -0.099 54.576 54.840 -0.274 0.000 1.209 403 L CB -0.117 41.661 42.059 -0.468 0.000 1.401 403 L HN 0.567 nan 8.230 nan 0.000 0.416 404 F N 2.088 121.878 119.950 -0.267 0.000 2.043 404 F HA -0.151 4.376 4.527 0.000 0.000 0.297 404 F C 1.563 177.229 175.800 -0.223 0.000 1.121 404 F CA 1.463 59.326 58.000 -0.228 0.000 1.199 404 F CB -0.253 38.623 39.000 -0.205 0.000 0.968 404 F HN 0.461 nan 8.300 nan 0.000 0.478 405 A N -1.850 120.936 122.820 -0.057 0.000 2.515 405 A HA 0.557 4.877 4.320 0.000 0.000 0.296 405 A C -2.036 175.391 177.584 -0.263 0.000 1.094 405 A CA -1.225 50.706 52.037 -0.177 0.000 0.718 405 A CB 0.743 19.665 19.000 -0.131 0.000 1.307 405 A HN -0.090 nan 8.150 nan 0.000 0.408 406 P HA -0.131 nan 4.420 nan 0.000 0.219 406 P C 0.868 178.022 177.300 -0.242 0.000 1.146 406 P CA 1.917 64.807 63.100 -0.351 0.000 0.808 406 P CB 0.126 31.502 31.700 -0.540 0.000 0.779 407 N N -1.542 117.019 118.700 -0.232 0.000 2.388 407 N HA 0.007 4.747 4.740 0.000 0.000 0.176 407 N C 0.200 175.425 175.510 -0.475 0.000 1.062 407 N CA 0.193 53.162 53.050 -0.135 0.000 0.895 407 N CB -0.610 37.929 38.487 0.087 0.000 1.018 407 N HN -0.004 nan 8.380 nan 0.000 0.456 408 L N 1.419 122.342 121.223 -0.500 0.000 2.301 408 L HA 0.507 4.847 4.340 0.000 0.000 0.278 408 L C -1.348 175.329 176.870 -0.321 0.000 1.022 408 L CA -0.688 53.741 54.840 -0.685 0.000 0.854 408 L CB 1.065 42.832 42.059 -0.487 0.000 1.226 408 L HN 0.118 nan 8.230 nan 0.000 0.429 409 L N 6.726 127.798 121.223 -0.252 0.000 2.342 409 L HA 0.536 4.876 4.340 0.000 0.000 0.276 409 L C -1.103 175.762 176.870 -0.009 0.000 0.997 409 L CA -0.276 54.507 54.840 -0.095 0.000 0.838 409 L CB 1.444 43.465 42.059 -0.063 0.000 1.224 409 L HN 0.610 nan 8.230 nan 0.000 0.416 410 L N 3.595 124.837 121.223 0.031 0.000 2.313 410 L HA 0.588 4.928 4.340 0.000 0.000 0.268 410 L C -0.434 176.525 176.870 0.149 0.000 1.010 410 L CA -0.828 54.074 54.840 0.104 0.000 0.814 410 L CB 2.131 44.239 42.059 0.080 0.000 1.304 410 L HN 0.562 nan 8.230 nan 0.000 0.441 411 D N -0.822 119.702 120.400 0.207 0.000 2.585 411 D HA 0.234 4.874 4.640 0.000 0.000 0.254 411 D C 0.617 177.082 176.300 0.275 0.000 1.067 411 D CA -0.841 53.275 54.000 0.193 0.000 1.090 411 D CB 0.989 41.867 40.800 0.132 0.000 1.408 411 D HN 0.202 nan 8.370 nan 0.000 0.554 412 R N -0.242 120.388 120.500 0.217 0.000 2.174 412 R HA -0.170 4.170 4.340 0.000 0.000 0.253 412 R C 0.956 177.327 176.300 0.118 0.000 1.165 412 R CA 1.380 57.604 56.100 0.206 0.000 0.984 412 R CB -0.459 29.917 30.300 0.127 0.000 0.873 412 R HN 0.486 nan 8.270 nan 0.000 0.456 413 N N 0.621 119.380 118.700 0.100 0.000 2.092 413 N HA -0.133 4.607 4.740 0.000 0.000 0.189 413 N C 1.784 177.316 175.510 0.036 0.000 1.040 413 N CA 1.089 54.173 53.050 0.056 0.000 0.845 413 N CB -0.549 37.976 38.487 0.063 0.000 1.017 413 N HN 0.126 nan 8.380 nan 0.000 0.426 414 Q N 0.530 120.393 119.800 0.104 0.000 2.197 414 Q HA -0.109 4.231 4.340 0.000 0.000 0.211 414 Q C 2.033 177.971 176.000 -0.104 0.000 0.993 414 Q CA 1.806 57.686 55.803 0.128 0.000 0.883 414 Q CB -0.998 27.883 28.738 0.238 0.000 0.916 414 Q HN 0.524 nan 8.270 nan 0.000 0.418 415 G N 0.534 109.141 108.800 -0.321 0.000 2.469 415 G HA2 -0.321 3.639 3.960 0.000 0.000 0.220 415 G HA3 -0.321 3.639 3.960 0.000 0.000 0.220 415 G C 1.043 175.661 174.900 -0.470 0.000 1.136 415 G CA 1.023 45.548 45.100 -0.959 0.000 0.759 415 G HN 0.338 nan 8.290 nan 0.000 0.562 416 K N -0.433 119.834 120.400 -0.221 0.000 2.442 416 K HA 0.004 4.324 4.320 0.000 0.000 0.198 416 K C 2.168 178.724 176.600 -0.073 0.000 1.042 416 K CA 0.434 56.653 56.287 -0.114 0.000 0.958 416 K CB -0.228 32.241 32.500 -0.051 0.000 0.766 416 K HN 0.316 nan 8.250 nan 0.000 0.474 417 C N 0.819 120.078 119.300 -0.069 0.000 2.437 417 C HA 0.018 4.478 4.460 0.000 0.000 0.283 417 C C 0.986 175.962 174.990 -0.023 0.000 1.424 417 C CA -0.031 58.982 59.018 -0.010 0.000 1.782 417 C CB -0.548 27.228 27.740 0.060 0.000 1.833 417 C HN 0.050 nan 8.230 nan 0.000 0.532 418 V N 0.497 120.372 119.914 -0.065 0.000 2.604 418 V HA 0.267 4.388 4.120 0.000 0.000 0.305 418 V C -0.144 175.954 176.094 0.007 0.000 1.043 418 V CA -0.812 61.478 62.300 -0.018 0.000 0.888 418 V CB 1.837 33.658 31.823 -0.004 0.000 0.995 418 V HN 0.264 nan 8.190 nan 0.000 0.429 419 E N 2.422 122.640 120.200 0.029 0.000 2.415 419 E HA 0.330 4.680 4.350 0.000 0.000 0.263 419 E C 1.331 177.985 176.600 0.090 0.000 0.995 419 E CA 1.029 57.446 56.400 0.027 0.000 0.915 419 E CB 0.495 30.191 29.700 -0.006 0.000 0.951 419 E HN 1.077 nan 8.360 nan 0.000 0.449 420 G N 4.303 113.148 108.800 0.076 0.000 2.270 420 G HA2 -0.417 3.543 3.960 0.000 0.000 0.268 420 G HA3 -0.417 3.543 3.960 0.000 0.000 0.268 420 G C 0.800 175.800 174.900 0.166 0.000 0.982 420 G CA 0.843 46.023 45.100 0.133 0.000 0.628 420 G HN 0.653 nan 8.290 nan 0.000 0.544 421 M N 0.932 120.606 119.600 0.124 0.000 2.149 421 M HA 0.047 4.528 4.480 0.000 0.000 0.261 421 M C 2.546 178.735 176.300 -0.184 0.000 1.064 421 M CA 2.564 57.803 55.300 -0.102 0.000 1.102 421 M CB -0.462 32.010 32.600 -0.213 0.000 1.369 421 M HN 0.348 nan 8.290 nan 0.000 0.408 422 V N 0.529 120.349 119.914 -0.157 0.000 2.215 422 V HA -0.353 3.767 4.120 0.000 0.000 0.249 422 V C 2.177 178.295 176.094 0.040 0.000 1.054 422 V CA 2.445 64.682 62.300 -0.105 0.000 1.012 422 V CB -1.409 30.385 31.823 -0.050 0.000 0.639 422 V HN 0.447 nan 8.190 nan 0.000 0.448 423 E N 0.373 120.604 120.200 0.051 0.000 2.136 423 E HA -0.259 4.091 4.350 0.000 0.000 0.208 423 E C 1.924 178.588 176.600 0.107 0.000 1.035 423 E CA 2.160 58.608 56.400 0.080 0.000 0.838 423 E CB -0.614 29.131 29.700 0.074 0.000 0.748 423 E HN 0.632 nan 8.360 nan 0.000 0.459 424 I N -0.255 120.378 120.570 0.104 0.000 2.127 424 I HA -0.281 3.889 4.170 0.000 0.000 0.241 424 I C 1.987 178.217 176.117 0.189 0.000 1.075 424 I CA 1.063 62.427 61.300 0.106 0.000 1.334 424 I CB -0.346 37.694 38.000 0.068 0.000 1.040 424 I HN 0.034 nan 8.210 nan 0.000 0.405 425 F N 1.543 121.482 119.950 -0.018 0.000 2.087 425 F HA -0.318 4.210 4.527 0.000 0.000 0.299 425 F C 2.404 178.205 175.800 0.001 0.000 1.100 425 F CA 1.706 59.709 58.000 0.005 0.000 1.226 425 F CB -0.915 38.098 39.000 0.022 0.000 0.983 425 F HN 0.180 nan 8.300 nan 0.000 0.479 426 D N -0.394 120.133 120.400 0.212 0.000 2.104 426 D HA -0.207 4.433 4.640 0.000 0.000 0.194 426 D C 2.486 178.836 176.300 0.083 0.000 0.994 426 D CA 1.405 55.478 54.000 0.122 0.000 0.830 426 D CB -0.434 40.431 40.800 0.108 0.000 0.959 426 D HN 0.265 nan 8.370 nan 0.000 0.452 427 M N 0.053 119.706 119.600 0.089 0.000 2.149 427 M HA -0.147 4.333 4.480 0.000 0.000 0.261 427 M C 2.374 178.645 176.300 -0.048 0.000 1.064 427 M CA 1.016 56.367 55.300 0.086 0.000 1.102 427 M CB -0.235 32.410 32.600 0.076 0.000 1.369 427 M HN 0.018 nan 8.290 nan 0.000 0.408 428 L N -0.210 120.958 121.223 -0.093 0.000 2.093 428 L HA -0.182 4.159 4.340 0.000 0.000 0.208 428 L C 2.316 179.094 176.870 -0.154 0.000 1.085 428 L CA 0.900 55.630 54.840 -0.183 0.000 0.755 428 L CB -0.391 41.525 42.059 -0.238 0.000 0.904 428 L HN 0.308 nan 8.230 nan 0.000 0.435 429 L N -0.764 120.408 121.223 -0.085 0.000 2.093 429 L HA -0.169 4.171 4.340 0.000 0.000 0.208 429 L C 2.832 179.677 176.870 -0.041 0.000 1.085 429 L CA 1.051 55.856 54.840 -0.059 0.000 0.755 429 L CB -0.616 41.440 42.059 -0.005 0.000 0.904 429 L HN 0.230 nan 8.230 nan 0.000 0.435 430 A N -0.418 122.399 122.820 -0.005 0.000 1.877 430 A HA -0.206 4.114 4.320 0.000 0.000 0.216 430 A C 2.356 179.928 177.584 -0.018 0.000 1.186 430 A CA 2.408 54.458 52.037 0.022 0.000 0.620 430 A CB -0.933 18.121 19.000 0.090 0.000 0.822 430 A HN 0.375 nan 8.150 nan 0.000 0.443 431 T N -0.539 113.973 114.554 -0.070 0.000 2.777 431 T HA -0.132 4.218 4.350 0.000 0.000 0.266 431 T C 2.284 176.780 174.700 -0.340 0.000 1.040 431 T CA 1.652 63.613 62.100 -0.233 0.000 1.141 431 T CB -0.401 68.248 68.868 -0.365 0.000 0.868 431 T HN 0.576 nan 8.240 nan 0.000 0.444 432 S N 0.959 116.522 115.700 -0.228 0.000 2.359 432 S HA -0.202 4.268 4.470 0.000 0.000 0.223 432 S C 2.359 176.931 174.600 -0.046 0.000 1.039 432 S CA 2.183 60.300 58.200 -0.140 0.000 1.042 432 S CB -0.773 62.356 63.200 -0.119 0.000 0.915 432 S HN 0.447 nan 8.310 nan 0.000 0.439 433 S N 0.910 116.586 115.700 -0.039 0.000 2.353 433 S HA -0.177 4.293 4.470 0.000 0.000 0.222 433 S C 2.072 176.695 174.600 0.038 0.000 1.035 433 S CA 1.895 60.096 58.200 0.003 0.000 1.025 433 S CB -0.704 62.496 63.200 0.001 0.000 0.902 433 S HN 0.594 nan 8.310 nan 0.000 0.440 434 R N 0.636 121.147 120.500 0.018 0.000 2.119 434 R HA -0.059 4.281 4.340 0.000 0.000 0.246 434 R C 2.015 178.434 176.300 0.199 0.000 1.146 434 R CA 2.084 58.222 56.100 0.065 0.000 0.962 434 R CB -1.319 28.995 30.300 0.023 0.000 0.863 434 R HN 0.642 nan 8.270 nan 0.000 0.442 435 F N -0.049 119.934 119.950 0.055 0.000 2.069 435 F HA -0.262 4.266 4.527 0.000 0.000 0.298 435 F C 2.668 178.501 175.800 0.055 0.000 1.113 435 F CA 1.277 59.325 58.000 0.080 0.000 1.214 435 F CB -0.293 38.774 39.000 0.111 0.000 0.978 435 F HN 0.149 nan 8.300 nan 0.000 0.474 436 R N 0.571 121.209 120.500 0.230 0.000 2.117 436 R HA -0.269 4.071 4.340 0.000 0.000 0.243 436 R C 2.152 178.496 176.300 0.073 0.000 1.143 436 R CA 1.824 57.977 56.100 0.090 0.000 0.968 436 R CB -0.381 29.940 30.300 0.036 0.000 0.863 436 R HN 0.274 nan 8.270 nan 0.000 0.444 437 M N -0.393 119.260 119.600 0.088 0.000 2.460 437 M HA -0.069 4.411 4.480 0.000 0.000 0.263 437 M C 1.352 177.695 176.300 0.072 0.000 1.071 437 M CA 1.540 56.879 55.300 0.066 0.000 1.096 437 M CB 0.288 32.925 32.600 0.062 0.000 1.408 437 M HN 0.187 nan 8.290 nan 0.000 0.463 438 M N -1.392 118.269 119.600 0.102 0.000 2.337 438 M HA 0.158 4.638 4.480 0.000 0.000 0.256 438 M C 0.276 176.616 176.300 0.067 0.000 1.075 438 M CA 0.102 55.455 55.300 0.088 0.000 1.024 438 M CB 0.103 32.774 32.600 0.119 0.000 1.429 438 M HN 0.338 nan 8.290 nan 0.000 0.497 439 N N 2.091 120.830 118.700 0.065 0.000 2.726 439 N HA -0.160 4.580 4.740 0.000 0.000 0.253 439 N C -0.786 174.760 175.510 0.060 0.000 1.059 439 N CA -0.354 52.723 53.050 0.045 0.000 0.701 439 N CB -0.411 38.094 38.487 0.030 0.000 0.899 439 N HN 0.177 nan 8.380 nan 0.000 0.548 440 L N 1.751 123.020 121.223 0.077 0.000 2.562 440 L HA 0.054 4.394 4.340 0.000 0.000 0.271 440 L C 0.209 177.203 176.870 0.207 0.000 1.167 440 L CA 0.817 55.696 54.840 0.066 0.000 0.917 440 L CB 0.734 42.739 42.059 -0.090 0.000 1.187 440 L HN 0.185 nan 8.230 nan 0.000 0.482 441 Q N 3.877 123.749 119.800 0.120 0.000 2.267 441 Q HA 0.221 4.562 4.340 0.000 0.000 0.255 441 Q C 1.281 177.347 176.000 0.110 0.000 0.923 441 Q CA 0.587 56.485 55.803 0.159 0.000 0.925 441 Q CB 1.456 30.241 28.738 0.078 0.000 1.195 441 Q HN 0.910 nan 8.270 nan 0.000 0.417 442 G N 3.247 112.196 108.800 0.249 0.000 2.661 442 G HA2 -0.363 3.597 3.960 0.000 0.000 0.224 442 G HA3 -0.363 3.597 3.960 0.000 0.000 0.224 442 G C 1.072 175.914 174.900 -0.096 0.000 1.114 442 G CA 1.298 46.396 45.100 -0.004 0.000 0.751 442 G HN 0.561 nan 8.290 nan 0.000 0.609 443 E N 0.454 120.639 120.200 -0.024 0.000 2.047 443 E HA -0.009 4.341 4.350 0.000 0.000 0.191 443 E C 2.517 179.068 176.600 -0.082 0.000 0.987 443 E CA 1.235 57.611 56.400 -0.039 0.000 0.799 443 E CB -0.216 29.479 29.700 -0.008 0.000 0.752 443 E HN 0.652 nan 8.360 nan 0.000 0.449 444 E N -0.029 120.123 120.200 -0.081 0.000 2.058 444 E HA -0.218 4.133 4.350 0.000 0.000 0.194 444 E C 1.845 178.342 176.600 -0.172 0.000 0.997 444 E CA 0.975 57.315 56.400 -0.100 0.000 0.801 444 E CB -0.313 29.338 29.700 -0.083 0.000 0.746 444 E HN 0.186 nan 8.360 nan 0.000 0.450 445 F N 2.349 122.020 119.950 -0.466 0.000 2.008 445 F HA -0.312 4.216 4.527 0.000 0.000 0.297 445 F C 2.378 177.935 175.800 -0.406 0.000 1.156 445 F CA 2.021 59.637 58.000 -0.640 0.000 1.191 445 F CB -0.981 37.241 39.000 -1.297 0.000 0.955 445 F HN -0.073 nan 8.300 nan 0.000 0.497 446 V N -1.082 118.474 119.914 -0.596 0.000 2.527 446 V HA -0.350 3.770 4.120 0.000 0.000 0.255 446 V C 2.434 178.346 176.094 -0.303 0.000 1.081 446 V CA 1.759 63.749 62.300 -0.516 0.000 1.092 446 V CB -2.309 29.397 31.823 -0.195 0.000 0.673 446 V HN 0.622 nan 8.190 nan 0.000 0.470 447 C N 0.035 119.199 119.300 -0.228 0.000 2.462 447 C HA 0.044 4.504 4.460 0.000 0.000 0.278 447 C C 2.732 177.639 174.990 -0.138 0.000 1.253 447 C CA 1.133 60.071 59.018 -0.133 0.000 1.713 447 C CB -1.058 26.627 27.740 -0.091 0.000 2.049 447 C HN 0.605 nan 8.230 nan 0.000 0.477 448 L N 0.880 121.996 121.223 -0.180 0.000 1.971 448 L HA -0.251 4.089 4.340 0.000 0.000 0.215 448 L C 2.613 179.388 176.870 -0.158 0.000 1.072 448 L CA 1.956 56.720 54.840 -0.128 0.000 0.758 448 L CB -0.877 41.124 42.059 -0.098 0.000 0.889 448 L HN 0.370 nan 8.230 nan 0.000 0.433 449 K N -0.165 120.014 120.400 -0.368 0.000 2.077 449 K HA -0.254 4.066 4.320 0.000 0.000 0.213 449 K C 2.223 178.837 176.600 0.023 0.000 1.051 449 K CA 2.248 58.325 56.287 -0.350 0.000 0.929 449 K CB -0.108 31.924 32.500 -0.780 0.000 0.715 449 K HN 0.171 nan 8.250 nan 0.000 0.451 450 S N 0.505 116.250 115.700 0.075 0.000 2.368 450 S HA -0.085 4.385 4.470 0.000 0.000 0.225 450 S C 1.853 176.486 174.600 0.055 0.000 1.030 450 S CA 1.360 59.635 58.200 0.126 0.000 0.999 450 S CB -0.229 62.983 63.200 0.020 0.000 0.844 450 S HN 0.275 nan 8.310 nan 0.000 0.459 451 I N 1.308 121.885 120.570 0.013 0.000 2.335 451 I HA -0.202 3.969 4.170 0.000 0.000 0.251 451 I C 1.935 178.073 176.117 0.035 0.000 1.129 451 I CA 1.142 62.450 61.300 0.014 0.000 1.402 451 I CB -0.425 37.577 38.000 0.004 0.000 1.069 451 I HN 0.271 nan 8.210 nan 0.000 0.424 452 I N 0.089 120.687 120.570 0.046 0.000 2.202 452 I HA -0.273 3.897 4.170 0.000 0.000 0.242 452 I C 2.493 178.667 176.117 0.096 0.000 1.091 452 I CA 1.097 62.433 61.300 0.060 0.000 1.368 452 I CB -0.292 37.733 38.000 0.042 0.000 1.058 452 I HN 0.214 nan 8.210 nan 0.000 0.410 453 L N 0.439 121.750 121.223 0.146 0.000 2.261 453 L HA -0.167 4.173 4.340 0.000 0.000 0.216 453 L C 2.014 178.980 176.870 0.160 0.000 1.114 453 L CA 1.837 56.781 54.840 0.173 0.000 0.777 453 L CB -0.196 41.949 42.059 0.142 0.000 0.910 453 L HN 0.178 nan 8.230 nan 0.000 0.440 454 L N -1.689 119.593 121.223 0.099 0.000 2.388 454 L HA 0.067 4.407 4.340 0.000 0.000 0.209 454 L C 2.042 178.890 176.870 -0.037 0.000 1.061 454 L CA 0.598 55.478 54.840 0.067 0.000 0.834 454 L CB -0.269 41.811 42.059 0.035 0.000 1.029 454 L HN 0.297 nan 8.230 nan 0.000 0.473 455 N N 0.017 118.697 118.700 -0.033 0.000 2.176 455 N HA -0.068 4.672 4.740 0.000 0.000 0.187 455 N C 0.593 176.038 175.510 -0.109 0.000 1.043 455 N CA 0.584 53.575 53.050 -0.097 0.000 0.851 455 N CB 0.110 38.592 38.487 -0.008 0.000 1.018 455 N HN -0.062 nan 8.380 nan 0.000 0.436 456 S N 0.077 115.781 115.700 0.007 0.000 2.811 456 S HA 0.323 4.793 4.470 0.000 0.000 0.325 456 S C 0.610 175.243 174.600 0.055 0.000 1.224 456 S CA 0.741 58.973 58.200 0.053 0.000 1.125 456 S CB -0.694 62.555 63.200 0.081 0.000 0.867 456 S HN 0.697 nan 8.310 nan 0.000 0.512 457 G N 1.941 110.769 108.800 0.047 0.000 2.291 457 G HA2 -0.196 3.764 3.960 0.000 0.000 0.271 457 G HA3 -0.196 3.764 3.960 0.000 0.000 0.271 457 G C 0.316 175.130 174.900 -0.144 0.000 1.099 457 G CA 0.083 45.240 45.100 0.094 0.000 0.919 457 G HN 0.795 nan 8.290 nan 0.000 0.496 458 V N -1.055 118.563 119.914 -0.494 0.000 3.307 458 V HA 0.277 4.397 4.120 0.000 0.000 0.244 458 V C 1.975 177.505 176.094 -0.940 0.000 1.196 458 V CA 1.701 63.371 62.300 -1.051 0.000 1.132 458 V CB -0.129 31.054 31.823 -1.067 0.000 0.875 458 V HN 0.510 nan 8.190 nan 0.000 0.468 459 Y N 1.262 121.396 120.300 -0.278 0.000 2.561 459 Y HA 0.061 4.611 4.550 0.000 0.000 0.291 459 Y C 2.013 177.863 175.900 -0.082 0.000 1.141 459 Y CA 0.994 58.999 58.100 -0.159 0.000 1.303 459 Y CB -0.249 38.175 38.460 -0.060 0.000 1.015 459 Y HN 0.449 nan 8.280 nan 0.000 0.547 460 T N -2.848 111.738 114.554 0.053 0.000 3.258 460 T HA 0.227 4.578 4.350 0.000 0.000 0.263 460 T C -0.074 174.733 174.700 0.177 0.000 0.983 460 T CA -0.412 61.781 62.100 0.155 0.000 0.907 460 T CB -1.258 67.755 68.868 0.241 0.000 1.096 460 T HN 0.099 nan 8.240 nan 0.000 0.556 461 F N 2.654 122.484 119.950 -0.201 0.000 2.578 461 F HA 0.098 4.625 4.527 0.000 0.000 0.381 461 F C 1.909 177.661 175.800 -0.080 0.000 1.069 461 F CA -1.447 56.359 58.000 -0.322 0.000 1.231 461 F CB 0.723 39.570 39.000 -0.256 0.000 1.086 461 F HN 0.160 nan 8.300 nan 0.000 0.564 462 L N 1.441 122.741 121.223 0.128 0.000 2.082 462 L HA -0.253 4.087 4.340 0.000 0.000 0.223 462 L C 0.902 177.798 176.870 0.043 0.000 1.086 462 L CA 1.418 56.322 54.840 0.107 0.000 0.793 462 L CB -1.738 40.351 42.059 0.050 0.000 0.896 462 L HN 0.269 nan 8.230 nan 0.000 0.441 463 S N -0.311 115.394 115.700 0.009 0.000 2.548 463 S HA 0.302 4.772 4.470 0.000 0.000 0.277 463 S C 1.008 175.637 174.600 0.048 0.000 1.315 463 S CA -0.040 58.167 58.200 0.012 0.000 1.050 463 S CB 1.218 64.409 63.200 -0.014 0.000 0.918 463 S HN 0.403 nan 8.310 nan 0.000 0.497 464 S N 1.601 117.322 115.700 0.034 0.000 2.593 464 S HA 0.096 4.566 4.470 0.000 0.000 0.236 464 S C 1.263 175.879 174.600 0.027 0.000 0.991 464 S CA -0.435 57.788 58.200 0.039 0.000 0.963 464 S CB 0.102 63.323 63.200 0.034 0.000 0.865 464 S HN 0.910 nan 8.310 nan 0.000 0.488 465 T N 0.522 115.087 114.554 0.020 0.000 3.332 465 T HA 0.297 4.647 4.350 0.000 0.000 0.367 465 T C 1.296 176.005 174.700 0.015 0.000 1.244 465 T CA -0.460 61.647 62.100 0.011 0.000 0.977 465 T CB -0.088 68.780 68.868 0.000 0.000 1.784 465 T HN 0.074 nan 8.240 nan 0.000 0.553 466 L N -0.013 121.215 121.223 0.009 0.000 2.200 466 L HA 0.334 4.675 4.340 0.000 0.000 0.200 466 L C 2.292 179.168 176.870 0.009 0.000 1.072 466 L CA 1.571 56.417 54.840 0.010 0.000 0.787 466 L CB -1.210 40.851 42.059 0.004 0.000 0.957 466 L HN 0.802 nan 8.230 nan 0.000 0.459 467 K N -0.262 120.138 120.400 0.001 0.000 2.442 467 K HA -0.135 4.185 4.320 0.000 0.000 0.198 467 K C 2.034 178.639 176.600 0.007 0.000 1.042 467 K CA 1.041 57.325 56.287 -0.006 0.000 0.958 467 K CB 0.167 32.654 32.500 -0.021 0.000 0.766 467 K HN 0.337 nan 8.250 nan 0.000 0.474 468 S N 0.339 116.053 115.700 0.023 0.000 2.387 468 S HA -0.015 4.455 4.470 0.000 0.000 0.226 468 S C 1.751 176.394 174.600 0.072 0.000 1.026 468 S CA 0.379 58.618 58.200 0.065 0.000 0.972 468 S CB -0.010 63.232 63.200 0.070 0.000 0.814 468 S HN 0.279 nan 8.310 nan 0.000 0.477 469 L N 1.685 122.933 121.223 0.042 0.000 2.093 469 L HA -0.005 4.335 4.340 0.000 0.000 0.208 469 L C 2.407 179.294 176.870 0.028 0.000 1.085 469 L CA 1.670 56.529 54.840 0.032 0.000 0.755 469 L CB -1.468 40.610 42.059 0.031 0.000 0.904 469 L HN 0.478 nan 8.230 nan 0.000 0.435 470 E N -0.360 119.856 120.200 0.027 0.000 2.023 470 E HA -0.218 4.132 4.350 0.000 0.000 0.196 470 E C 1.965 178.590 176.600 0.042 0.000 1.003 470 E CA 1.137 57.553 56.400 0.026 0.000 0.809 470 E CB 0.034 29.737 29.700 0.005 0.000 0.755 470 E HN 0.460 nan 8.360 nan 0.000 0.449 471 E N 0.875 121.105 120.200 0.049 0.000 2.026 471 E HA -0.281 4.070 4.350 0.000 0.000 0.206 471 E C 2.124 178.764 176.600 0.067 0.000 1.028 471 E CA 1.223 57.683 56.400 0.101 0.000 0.845 471 E CB -0.344 29.456 29.700 0.167 0.000 0.772 471 E HN 0.140 nan 8.360 nan 0.000 0.462 472 K N 0.790 121.185 120.400 -0.010 0.000 2.189 472 K HA -0.272 4.048 4.320 0.000 0.000 0.207 472 K C 1.698 178.072 176.600 -0.376 0.000 1.046 472 K CA 2.140 58.239 56.287 -0.314 0.000 0.928 472 K CB -0.123 32.232 32.500 -0.241 0.000 0.720 472 K HN 0.001 nan 8.250 nan 0.000 0.458 473 D N -0.864 119.476 120.400 -0.101 0.000 2.137 473 D HA -0.129 4.511 4.640 0.000 0.000 0.202 473 D C 1.898 178.223 176.300 0.041 0.000 0.970 473 D CA 0.784 54.792 54.000 0.013 0.000 0.837 473 D CB 0.024 40.863 40.800 0.065 0.000 0.981 473 D HN 0.323 nan 8.370 nan 0.000 0.475 474 H N 0.487 119.532 119.070 -0.042 0.000 2.290 474 H HA -0.108 4.448 4.556 0.000 0.000 0.298 474 H C 2.175 177.482 175.328 -0.034 0.000 1.087 474 H CA 1.449 57.481 56.048 -0.027 0.000 1.291 474 H CB -0.157 29.587 29.762 -0.031 0.000 1.369 474 H HN 0.178 nan 8.280 nan 0.000 0.492 475 I N 0.323 120.823 120.570 -0.118 0.000 2.118 475 I HA -0.354 3.816 4.170 0.000 0.000 0.241 475 I C 2.503 178.538 176.117 -0.136 0.000 1.070 475 I CA 1.777 62.966 61.300 -0.185 0.000 1.327 475 I CB -0.794 37.074 38.000 -0.221 0.000 1.034 475 I HN 0.400 nan 8.210 nan 0.000 0.405 476 H N -0.111 118.880 119.070 -0.132 0.000 2.357 476 H HA -0.231 4.325 4.556 0.000 0.000 0.296 476 H C 2.557 177.826 175.328 -0.098 0.000 1.108 476 H CA 1.475 57.463 56.048 -0.101 0.000 1.273 476 H CB -0.020 29.703 29.762 -0.065 0.000 1.367 476 H HN 0.223 nan 8.280 nan 0.000 0.498 477 R N 0.386 120.893 120.500 0.013 0.000 2.062 477 R HA -0.124 4.216 4.340 0.000 0.000 0.231 477 R C 2.310 178.548 176.300 -0.103 0.000 1.136 477 R CA 1.402 57.473 56.100 -0.048 0.000 0.948 477 R CB -0.195 30.066 30.300 -0.064 0.000 0.845 477 R HN 0.097 nan 8.270 nan 0.000 0.430 478 V N 1.545 121.335 119.914 -0.208 0.000 2.287 478 V HA -0.285 3.835 4.120 0.000 0.000 0.248 478 V C 2.410 178.450 176.094 -0.090 0.000 1.053 478 V CA 1.813 64.006 62.300 -0.178 0.000 1.027 478 V CB -0.493 31.189 31.823 -0.235 0.000 0.646 478 V HN 0.355 nan 8.190 nan 0.000 0.447 479 L N -0.250 120.934 121.223 -0.066 0.000 2.013 479 L HA -0.248 4.092 4.340 0.000 0.000 0.212 479 L C 2.482 179.340 176.870 -0.020 0.000 1.073 479 L CA 1.877 56.701 54.840 -0.027 0.000 0.753 479 L CB -0.886 41.177 42.059 0.006 0.000 0.890 479 L HN 0.359 nan 8.230 nan 0.000 0.432 480 D N 0.023 120.412 120.400 -0.019 0.000 2.158 480 D HA -0.239 4.401 4.640 0.000 0.000 0.197 480 D C 2.118 178.408 176.300 -0.016 0.000 0.995 480 D CA 1.449 55.439 54.000 -0.017 0.000 0.846 480 D CB -0.027 40.762 40.800 -0.018 0.000 0.941 480 D HN 0.321 nan 8.370 nan 0.000 0.456 481 K N 0.648 121.032 120.400 -0.026 0.000 2.103 481 K HA -0.056 4.264 4.320 0.000 0.000 0.204 481 K C 2.263 178.850 176.600 -0.021 0.000 1.052 481 K CA 0.591 56.864 56.287 -0.023 0.000 0.945 481 K CB -0.110 32.369 32.500 -0.035 0.000 0.722 481 K HN 0.068 nan 8.250 nan 0.000 0.443 482 I N 1.361 121.914 120.570 -0.027 0.000 2.335 482 I HA -0.252 3.919 4.170 0.000 0.000 0.251 482 I C 1.851 177.961 176.117 -0.011 0.000 1.129 482 I CA 1.336 62.621 61.300 -0.026 0.000 1.402 482 I CB -0.409 37.574 38.000 -0.029 0.000 1.069 482 I HN 0.281 nan 8.210 nan 0.000 0.424 483 T N -0.045 114.507 114.554 -0.004 0.000 2.777 483 T HA -0.151 4.199 4.350 0.000 0.000 0.266 483 T C 1.490 176.204 174.700 0.024 0.000 1.040 483 T CA 1.367 63.472 62.100 0.010 0.000 1.141 483 T CB -0.262 68.611 68.868 0.008 0.000 0.868 483 T HN 0.318 nan 8.240 nan 0.000 0.444 484 D N 1.167 121.581 120.400 0.022 0.000 2.097 484 D HA -0.070 4.570 4.640 0.000 0.000 0.195 484 D C 2.367 178.706 176.300 0.064 0.000 0.989 484 D CA 1.280 55.307 54.000 0.045 0.000 0.827 484 D CB -0.735 40.085 40.800 0.034 0.000 0.966 484 D HN 0.317 nan 8.370 nan 0.000 0.456 485 T N 1.695 116.260 114.554 0.020 0.000 2.635 485 T HA -0.143 4.207 4.350 0.000 0.000 0.267 485 T C 2.257 176.981 174.700 0.041 0.000 1.040 485 T CA 0.738 62.836 62.100 -0.004 0.000 1.156 485 T CB -0.474 68.371 68.868 -0.039 0.000 0.863 485 T HN 0.115 nan 8.240 nan 0.000 0.430 486 L N 0.370 121.610 121.223 0.028 0.000 1.970 486 L HA -0.114 4.226 4.340 0.000 0.000 0.212 486 L C 2.634 179.541 176.870 0.062 0.000 1.071 486 L CA 1.174 56.034 54.840 0.033 0.000 0.751 486 L CB -0.607 41.462 42.059 0.017 0.000 0.889 486 L HN 0.233 nan 8.230 nan 0.000 0.432 487 I N -0.647 119.964 120.570 0.068 0.000 2.248 487 I HA -0.360 3.810 4.170 0.000 0.000 0.248 487 I C 2.568 178.732 176.117 0.078 0.000 1.107 487 I CA 1.611 62.953 61.300 0.069 0.000 1.373 487 I CB -1.375 36.668 38.000 0.073 0.000 1.055 487 I HN 0.450 nan 8.210 nan 0.000 0.418 488 H N 1.390 120.463 119.070 0.005 0.000 2.256 488 H HA -0.136 4.420 4.556 0.000 0.000 0.299 488 H C 2.358 177.686 175.328 -0.001 0.000 1.071 488 H CA 1.647 57.696 56.048 0.001 0.000 1.280 488 H CB -0.516 29.246 29.762 0.000 0.000 1.370 488 H HN 0.207 nan 8.280 nan 0.000 0.490 489 L N 0.174 121.569 121.223 0.288 0.000 2.357 489 L HA -0.236 4.104 4.340 0.000 0.000 0.220 489 L C 2.752 179.672 176.870 0.082 0.000 1.123 489 L CA 1.078 56.023 54.840 0.176 0.000 0.782 489 L CB -0.192 41.919 42.059 0.086 0.000 0.910 489 L HN 0.379 nan 8.230 nan 0.000 0.442 490 M N -2.306 117.324 119.600 0.050 0.000 2.394 490 M HA -0.015 4.466 4.480 0.000 0.000 0.266 490 M C 2.289 178.578 176.300 -0.018 0.000 1.098 490 M CA 1.093 56.402 55.300 0.014 0.000 1.149 490 M CB -0.126 32.481 32.600 0.012 0.000 1.369 490 M HN 0.260 nan 8.290 nan 0.000 0.450 491 A N -0.326 122.464 122.820 -0.051 0.000 2.016 491 A HA -0.039 4.281 4.320 0.000 0.000 0.217 491 A C 1.916 179.448 177.584 -0.087 0.000 1.162 491 A CA 0.951 52.935 52.037 -0.088 0.000 0.662 491 A CB -0.255 18.662 19.000 -0.138 0.000 0.812 491 A HN 0.133 nan 8.150 nan 0.000 0.450 492 K N 0.550 120.904 120.400 -0.078 0.000 2.699 492 K HA 0.163 4.484 4.320 0.000 0.000 0.205 492 K C 0.433 177.031 176.600 -0.004 0.000 1.008 492 K CA 0.707 56.975 56.287 -0.032 0.000 1.100 492 K CB -0.580 31.954 32.500 0.057 0.000 0.878 492 K HN 0.417 nan 8.250 nan 0.000 0.496 493 A N -1.568 121.243 122.820 -0.015 0.000 2.569 493 A HA 0.388 4.708 4.320 0.000 0.000 0.284 493 A C 0.992 178.566 177.584 -0.017 0.000 0.948 493 A CA 0.366 52.399 52.037 -0.007 0.000 1.007 493 A CB 0.123 19.125 19.000 0.003 0.000 1.232 493 A HN 0.255 nan 8.150 nan 0.000 0.530 494 G N -0.381 108.402 108.800 -0.028 0.000 2.343 494 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 494 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 494 G C 0.305 175.183 174.900 -0.037 0.000 0.989 494 G CA 0.688 45.769 45.100 -0.031 0.000 0.627 494 G HN 0.792 nan 8.290 nan 0.000 0.549 495 L N 2.650 123.852 121.223 -0.035 0.000 2.667 495 L HA 0.308 4.648 4.340 0.000 0.000 0.278 495 L C 1.903 178.734 176.870 -0.065 0.000 1.217 495 L CA 1.038 55.853 54.840 -0.042 0.000 0.935 495 L CB -0.301 41.737 42.059 -0.035 0.000 1.193 495 L HN 0.588 nan 8.230 nan 0.000 0.493 496 T N 1.475 115.989 114.554 -0.067 0.000 2.856 496 T HA -0.003 4.347 4.350 0.000 0.000 0.329 496 T C 1.715 176.322 174.700 -0.154 0.000 1.094 496 T CA -0.172 61.875 62.100 -0.089 0.000 1.112 496 T CB 0.342 69.167 68.868 -0.073 0.000 1.009 496 T HN 0.483 nan 8.240 nan 0.000 0.550 497 L N 0.881 121.990 121.223 -0.190 0.000 1.990 497 L HA -0.206 4.134 4.340 0.000 0.000 0.213 497 L C 3.259 179.733 176.870 -0.660 0.000 1.072 497 L CA 2.218 56.843 54.840 -0.359 0.000 0.755 497 L CB -0.838 41.071 42.059 -0.250 0.000 0.889 497 L HN 0.861 nan 8.230 nan 0.000 0.432 498 Q N -0.183 119.377 119.800 -0.401 0.000 2.096 498 Q HA -0.314 4.026 4.340 0.000 0.000 0.208 498 Q C 2.288 178.178 176.000 -0.184 0.000 0.993 498 Q CA 2.149 57.798 55.803 -0.257 0.000 0.862 498 Q CB -0.073 28.625 28.738 -0.067 0.000 0.915 498 Q HN 0.555 nan 8.270 nan 0.000 0.416 499 Q N -0.399 119.318 119.800 -0.139 0.000 2.124 499 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 499 Q C 2.150 178.114 176.000 -0.060 0.000 0.977 499 Q CA 1.604 57.366 55.803 -0.069 0.000 0.850 499 Q CB -0.026 28.681 28.738 -0.052 0.000 0.901 499 Q HN 0.510 nan 8.270 nan 0.000 0.429 500 Q N -0.343 119.384 119.800 -0.122 0.000 2.020 500 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 500 Q C 1.805 177.831 176.000 0.043 0.000 0.982 500 Q CA 1.588 57.358 55.803 -0.056 0.000 0.838 500 Q CB -0.246 28.439 28.738 -0.088 0.000 0.899 500 Q HN 0.605 nan 8.270 nan 0.000 0.423 501 H N 0.538 119.611 119.070 0.005 0.000 2.254 501 H HA -0.190 4.366 4.556 0.000 0.000 0.294 501 H C 2.416 177.750 175.328 0.011 0.000 1.071 501 H CA 1.362 57.414 56.048 0.007 0.000 1.228 501 H CB -0.070 29.694 29.762 0.004 0.000 1.358 501 H HN 0.291 nan 8.280 nan 0.000 0.495 502 Q N 0.498 120.391 119.800 0.156 0.000 2.062 502 Q HA -0.244 4.096 4.340 0.000 0.000 0.209 502 Q C 2.471 178.511 176.000 0.068 0.000 0.996 502 Q CA 1.483 57.338 55.803 0.087 0.000 0.859 502 Q CB -0.297 28.475 28.738 0.056 0.000 0.920 502 Q HN 0.409 nan 8.270 nan 0.000 0.415 503 R N 0.538 121.071 120.500 0.055 0.000 2.120 503 R HA -0.161 4.180 4.340 0.000 0.000 0.234 503 R C 2.307 178.642 176.300 0.059 0.000 1.123 503 R CA 0.758 56.889 56.100 0.051 0.000 0.975 503 R CB -0.182 30.140 30.300 0.036 0.000 0.866 503 R HN 0.211 nan 8.270 nan 0.000 0.446 504 L N 0.705 121.967 121.223 0.066 0.000 1.955 504 L HA -0.141 4.199 4.340 0.000 0.000 0.213 504 L C 2.313 179.219 176.870 0.060 0.000 1.072 504 L CA 2.373 57.250 54.840 0.062 0.000 0.755 504 L CB -0.924 41.178 42.059 0.072 0.000 0.888 504 L HN 0.197 nan 8.230 nan 0.000 0.432 505 A N -1.006 121.850 122.820 0.060 0.000 1.884 505 A HA -0.356 3.965 4.320 0.000 0.000 0.219 505 A C 2.179 179.799 177.584 0.060 0.000 1.197 505 A CA 2.362 54.430 52.037 0.052 0.000 0.637 505 A CB -0.936 18.091 19.000 0.045 0.000 0.827 505 A HN 0.728 nan 8.150 nan 0.000 0.450 506 Q N -0.699 119.140 119.800 0.066 0.000 2.152 506 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 506 Q C 2.136 178.202 176.000 0.109 0.000 0.985 506 Q CA 1.686 57.536 55.803 0.079 0.000 0.863 506 Q CB -0.387 28.397 28.738 0.078 0.000 0.904 506 Q HN 0.734 nan 8.270 nan 0.000 0.422 507 L N -0.081 121.206 121.223 0.107 0.000 2.023 507 L HA -0.165 4.176 4.340 0.000 0.000 0.205 507 L C 2.283 179.232 176.870 0.133 0.000 1.073 507 L CA 0.802 55.725 54.840 0.138 0.000 0.745 507 L CB -0.391 41.720 42.059 0.086 0.000 0.900 507 L HN 0.221 nan 8.230 nan 0.000 0.435 508 L N -0.363 120.914 121.223 0.091 0.000 2.127 508 L HA -0.230 4.111 4.340 0.000 0.000 0.211 508 L C 2.426 179.346 176.870 0.084 0.000 1.089 508 L CA 1.042 55.930 54.840 0.080 0.000 0.757 508 L CB -0.425 41.669 42.059 0.057 0.000 0.899 508 L HN 0.304 nan 8.230 nan 0.000 0.434 509 L N -0.573 120.698 121.223 0.081 0.000 2.291 509 L HA -0.161 4.180 4.340 0.000 0.000 0.214 509 L C 2.389 179.314 176.870 0.091 0.000 1.120 509 L CA 0.388 55.270 54.840 0.070 0.000 0.799 509 L CB -0.236 41.854 42.059 0.051 0.000 0.925 509 L HN 0.269 nan 8.230 nan 0.000 0.446 510 I N -0.078 120.568 120.570 0.126 0.000 2.315 510 I HA -0.242 3.928 4.170 0.000 0.000 0.248 510 I C 2.416 178.610 176.117 0.129 0.000 1.117 510 I CA 1.343 62.726 61.300 0.139 0.000 1.404 510 I CB -1.028 37.094 38.000 0.203 0.000 1.071 510 I HN 0.265 nan 8.210 nan 0.000 0.419 511 L N 0.347 121.646 121.223 0.127 0.000 2.349 511 L HA -0.205 4.135 4.340 0.000 0.000 0.220 511 L C 2.685 179.613 176.870 0.097 0.000 1.130 511 L CA 1.184 56.085 54.840 0.102 0.000 0.791 511 L CB -0.697 41.418 42.059 0.092 0.000 0.918 511 L HN 0.289 nan 8.230 nan 0.000 0.444 512 S N -0.796 114.967 115.700 0.105 0.000 2.357 512 S HA -0.233 4.237 4.470 0.000 0.000 0.221 512 S C 2.051 176.746 174.600 0.159 0.000 1.031 512 S CA 1.013 59.275 58.200 0.103 0.000 0.982 512 S CB -0.288 62.953 63.200 0.068 0.000 0.853 512 S HN 0.576 nan 8.310 nan 0.000 0.458 513 H N 0.354 119.444 119.070 0.034 0.000 2.353 513 H HA -0.013 4.543 4.556 0.000 0.000 0.300 513 H C 2.088 177.458 175.328 0.069 0.000 1.090 513 H CA 1.676 57.754 56.048 0.050 0.000 1.327 513 H CB -0.130 29.633 29.762 0.001 0.000 1.383 513 H HN 0.432 nan 8.280 nan 0.000 0.508 514 I N 0.343 120.924 120.570 0.019 0.000 2.163 514 I HA -0.287 3.883 4.170 0.000 0.000 0.243 514 I C 2.864 178.961 176.117 -0.033 0.000 1.085 514 I CA 0.856 62.102 61.300 -0.091 0.000 1.347 514 I CB -0.404 37.567 38.000 -0.049 0.000 1.044 514 I HN 0.240 nan 8.210 nan 0.000 0.408 515 R N 0.414 120.939 120.500 0.042 0.000 2.113 515 R HA -0.273 4.068 4.340 0.000 0.000 0.244 515 R C 2.356 178.702 176.300 0.077 0.000 1.142 515 R CA 2.164 58.299 56.100 0.059 0.000 0.953 515 R CB -0.933 29.425 30.300 0.095 0.000 0.860 515 R HN 0.459 nan 8.270 nan 0.000 0.438 516 H N 0.196 119.284 119.070 0.029 0.000 2.293 516 H HA -0.025 4.531 4.556 0.000 0.000 0.300 516 H C 2.144 177.474 175.328 0.004 0.000 1.082 516 H CA 2.437 58.514 56.048 0.048 0.000 1.308 516 H CB -0.276 29.564 29.762 0.129 0.000 1.375 516 H HN 0.096 nan 8.280 nan 0.000 0.495 517 M N -0.872 118.658 119.600 -0.116 0.000 2.267 517 M HA -0.174 4.306 4.480 0.000 0.000 0.263 517 M C 2.561 178.744 176.300 -0.195 0.000 1.063 517 M CA 1.549 56.718 55.300 -0.218 0.000 1.090 517 M CB -0.176 32.267 32.600 -0.262 0.000 1.392 517 M HN 0.273 nan 8.290 nan 0.000 0.422 518 S N 0.521 116.125 115.700 -0.160 0.000 2.371 518 S HA -0.097 4.373 4.470 0.000 0.000 0.224 518 S C 1.645 176.169 174.600 -0.126 0.000 1.029 518 S CA 1.152 59.251 58.200 -0.168 0.000 0.978 518 S CB -0.167 62.945 63.200 -0.147 0.000 0.833 518 S HN 0.466 nan 8.310 nan 0.000 0.466 519 N N 1.496 120.141 118.700 -0.093 0.000 2.080 519 N HA -0.034 4.707 4.740 0.000 0.000 0.189 519 N C 1.766 177.231 175.510 -0.075 0.000 1.036 519 N CA 0.987 54.007 53.050 -0.050 0.000 0.846 519 N CB -0.338 38.135 38.487 -0.023 0.000 1.015 519 N HN 0.344 nan 8.380 nan 0.000 0.423 520 K N 0.681 120.984 120.400 -0.162 0.000 2.032 520 K HA -0.053 4.267 4.320 0.000 0.000 0.209 520 K C 2.059 178.643 176.600 -0.025 0.000 1.048 520 K CA 1.174 57.392 56.287 -0.115 0.000 0.927 520 K CB -0.852 31.521 32.500 -0.212 0.000 0.712 520 K HN 0.263 nan 8.250 nan 0.000 0.441 521 G N 1.033 109.795 108.800 -0.064 0.000 2.448 521 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 521 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 521 G C 1.570 176.494 174.900 0.039 0.000 1.127 521 G CA 0.802 45.885 45.100 -0.029 0.000 0.766 521 G HN 0.215 nan 8.290 nan 0.000 0.552 522 M N 0.074 119.678 119.600 0.006 0.000 2.193 522 M HA 0.134 4.614 4.480 0.000 0.000 0.265 522 M C 2.330 178.704 176.300 0.124 0.000 1.071 522 M CA 1.081 56.410 55.300 0.049 0.000 1.140 522 M CB -0.051 32.535 32.600 -0.022 0.000 1.369 522 M HN 0.012 nan 8.290 nan 0.000 0.423 523 E N -0.429 119.825 120.200 0.089 0.000 2.118 523 E HA -0.263 4.088 4.350 0.000 0.000 0.195 523 E C 2.045 178.749 176.600 0.173 0.000 0.992 523 E CA 1.257 57.713 56.400 0.093 0.000 0.804 523 E CB -0.738 28.990 29.700 0.047 0.000 0.741 523 E HN 0.648 nan 8.360 nan 0.000 0.458 524 H N 0.867 119.985 119.070 0.080 0.000 2.270 524 H HA -0.131 4.425 4.556 0.000 0.000 0.299 524 H C 2.322 177.720 175.328 0.117 0.000 1.077 524 H CA 1.602 57.701 56.048 0.086 0.000 1.294 524 H CB -0.426 29.372 29.762 0.060 0.000 1.371 524 H HN 0.134 nan 8.280 nan 0.000 0.491 525 L N 0.584 122.050 121.223 0.405 0.000 2.043 525 L HA -0.243 4.098 4.340 0.000 0.000 0.212 525 L C 2.603 179.596 176.870 0.205 0.000 1.075 525 L CA 2.072 57.103 54.840 0.318 0.000 0.752 525 L CB -1.196 41.037 42.059 0.290 0.000 0.891 525 L HN 0.318 nan 8.230 nan 0.000 0.432 526 Y N -0.764 119.588 120.300 0.087 0.000 2.165 526 Y HA -0.314 4.236 4.550 0.000 0.000 0.286 526 Y C 2.925 178.835 175.900 0.017 0.000 1.155 526 Y CA 2.008 60.140 58.100 0.052 0.000 1.164 526 Y CB -0.535 37.955 38.460 0.052 0.000 0.978 526 Y HN 0.379 nan 8.280 nan 0.000 0.513 527 S N -0.305 115.509 115.700 0.191 0.000 2.353 527 S HA -0.217 4.254 4.470 0.000 0.000 0.222 527 S C 2.039 176.600 174.600 -0.066 0.000 1.035 527 S CA 1.784 60.013 58.200 0.048 0.000 1.025 527 S CB -0.362 62.814 63.200 -0.040 0.000 0.902 527 S HN 0.504 nan 8.310 nan 0.000 0.440 528 M N 1.422 120.965 119.600 -0.095 0.000 2.144 528 M HA -0.102 4.378 4.480 0.000 0.000 0.260 528 M C 2.220 178.485 176.300 -0.058 0.000 1.067 528 M CA 1.650 56.910 55.300 -0.067 0.000 1.095 528 M CB -1.260 31.342 32.600 0.004 0.000 1.365 528 M HN 0.465 nan 8.290 nan 0.000 0.406 529 K N -0.445 119.904 120.400 -0.085 0.000 2.217 529 K HA -0.091 4.229 4.320 0.000 0.000 0.202 529 K C 1.880 178.376 176.600 -0.174 0.000 1.051 529 K CA 0.983 57.191 56.287 -0.131 0.000 0.952 529 K CB 0.038 32.428 32.500 -0.182 0.000 0.736 529 K HN 0.297 nan 8.250 nan 0.000 0.453 530 C N 1.171 120.353 119.300 -0.196 0.000 2.500 530 C HA 0.137 4.597 4.460 0.000 0.000 0.273 530 C C 1.698 176.641 174.990 -0.078 0.000 1.428 530 C CA 0.391 59.318 59.018 -0.151 0.000 1.766 530 C CB -0.468 27.208 27.740 -0.106 0.000 1.817 530 C HN 0.390 nan 8.230 nan 0.000 0.543 531 K N 0.685 121.044 120.400 -0.068 0.000 2.358 531 K HA 0.105 4.425 4.320 0.000 0.000 0.197 531 K C -0.145 176.429 176.600 -0.043 0.000 1.025 531 K CA -0.005 56.255 56.287 -0.046 0.000 1.104 531 K CB 0.050 32.525 32.500 -0.042 0.000 0.855 531 K HN 0.407 nan 8.250 nan 0.000 0.531 532 N N 0.910 119.578 118.700 -0.054 0.000 2.708 532 N HA -0.142 4.598 4.740 0.000 0.000 0.255 532 N C 0.079 175.568 175.510 -0.035 0.000 1.046 532 N CA 0.571 53.592 53.050 -0.048 0.000 0.715 532 N CB -1.194 37.268 38.487 -0.042 0.000 0.895 532 N HN 0.008 nan 8.380 nan 0.000 0.545 533 V N -1.475 118.421 119.914 -0.030 0.000 3.562 533 V HA 0.126 4.246 4.120 0.000 0.000 0.270 533 V C 0.871 176.964 176.094 -0.003 0.000 1.418 533 V CA 0.156 62.449 62.300 -0.012 0.000 1.033 533 V CB 1.373 33.193 31.823 -0.004 0.000 0.820 533 V HN 0.290 nan 8.190 nan 0.000 0.441 534 V N 2.902 122.810 119.914 -0.010 0.000 2.465 534 V HA 0.467 4.587 4.120 0.000 0.000 0.279 534 V C -2.126 173.937 176.094 -0.052 0.000 1.045 534 V CA -1.728 60.576 62.300 0.005 0.000 0.938 534 V CB 1.679 33.516 31.823 0.023 0.000 0.986 534 V HN 0.270 nan 8.190 nan 0.000 0.467 535 P HA 0.248 nan 4.420 nan 0.000 0.272 535 P C -0.995 176.101 177.300 -0.340 0.000 1.240 535 P CA -0.339 62.582 63.100 -0.298 0.000 0.791 535 P CB 0.341 31.713 31.700 -0.545 0.000 0.978 536 L N 1.667 122.664 121.223 -0.376 0.000 2.399 536 L HA 0.206 4.546 4.340 0.000 0.000 0.257 536 L C -0.345 176.375 176.870 -0.251 0.000 1.236 536 L CA 0.325 55.024 54.840 -0.236 0.000 1.144 536 L CB -1.357 40.610 42.059 -0.153 0.000 1.379 536 L HN 0.320 nan 8.230 nan 0.000 0.414 537 Y N 1.127 121.417 120.300 -0.016 0.000 2.676 537 Y HA 0.076 4.626 4.550 0.000 0.000 0.338 537 Y C 1.270 177.146 175.900 -0.040 0.000 1.057 537 Y CA -1.014 57.075 58.100 -0.019 0.000 1.314 537 Y CB 0.405 38.858 38.460 -0.011 0.000 1.164 537 Y HN 0.589 nan 8.280 nan 0.000 0.509 538 D N 1.085 121.543 120.400 0.098 0.000 2.191 538 D HA -0.296 4.344 4.640 0.000 0.000 0.195 538 D C 1.792 178.092 176.300 0.000 0.000 1.003 538 D CA 1.345 55.364 54.000 0.032 0.000 0.867 538 D CB -0.175 40.637 40.800 0.021 0.000 0.926 538 D HN 0.543 nan 8.370 nan 0.000 0.450 539 L N -0.826 120.399 121.223 0.004 0.000 2.005 539 L HA -0.103 4.237 4.340 0.000 0.000 0.207 539 L C 2.498 179.276 176.870 -0.154 0.000 1.072 539 L CA 0.884 55.687 54.840 -0.063 0.000 0.744 539 L CB -0.261 41.766 42.059 -0.053 0.000 0.895 539 L HN 0.081 nan 8.230 nan 0.000 0.433 540 L N -0.440 120.708 121.223 -0.126 0.000 2.042 540 L HA -0.260 4.080 4.340 0.000 0.000 0.210 540 L C 2.287 179.020 176.870 -0.228 0.000 1.076 540 L CA 1.592 56.288 54.840 -0.240 0.000 0.749 540 L CB -0.561 41.469 42.059 -0.047 0.000 0.893 540 L HN 0.183 nan 8.230 nan 0.000 0.432 541 L N -0.208 120.966 121.223 -0.081 0.000 2.191 541 L HA -0.222 4.118 4.340 0.000 0.000 0.212 541 L C 2.482 179.304 176.870 -0.081 0.000 1.103 541 L CA 1.968 56.774 54.840 -0.057 0.000 0.769 541 L CB -1.055 40.992 42.059 -0.019 0.000 0.908 541 L HN 0.592 nan 8.230 nan 0.000 0.438 542 E N -0.687 119.444 120.200 -0.114 0.000 2.046 542 E HA -0.194 4.156 4.350 0.000 0.000 0.190 542 E C 1.993 178.505 176.600 -0.146 0.000 0.982 542 E CA 0.722 57.063 56.400 -0.098 0.000 0.800 542 E CB 0.085 29.733 29.700 -0.086 0.000 0.756 542 E HN 0.249 nan 8.360 nan 0.000 0.449 543 M N 0.641 120.029 119.600 -0.355 0.000 2.700 543 M HA -0.023 4.457 4.480 0.000 0.000 0.249 543 M C 1.725 177.809 176.300 -0.360 0.000 1.082 543 M CA 0.589 55.545 55.300 -0.573 0.000 1.077 543 M CB -0.222 31.459 32.600 -1.532 0.000 1.477 543 M HN 0.249 nan 8.290 nan 0.000 0.529 544 L N 0.097 121.208 121.223 -0.186 0.000 2.433 544 L HA 0.172 4.512 4.340 0.000 0.000 0.200 544 L C 1.131 178.068 176.870 0.111 0.000 1.059 544 L CA 1.371 56.211 54.840 -0.000 0.000 0.835 544 L CB -0.222 41.858 42.059 0.035 0.000 1.076 544 L HN -0.023 nan 8.230 nan 0.000 0.481 545 D N 0.309 120.757 120.400 0.080 0.000 2.390 545 D HA 0.046 4.686 4.640 0.000 0.000 0.235 545 D C 1.692 178.065 176.300 0.121 0.000 1.040 545 D CA 0.889 54.955 54.000 0.110 0.000 0.923 545 D CB 0.331 41.170 40.800 0.064 0.000 0.886 545 D HN 0.475 nan 8.370 nan 0.000 0.532 546 A N -0.625 122.307 122.820 0.186 0.000 2.095 546 A HA -0.036 4.284 4.320 0.000 0.000 0.212 546 A C 1.419 179.148 177.584 0.241 0.000 1.162 546 A CA 0.496 52.655 52.037 0.203 0.000 0.753 546 A CB -0.152 18.977 19.000 0.216 0.000 0.840 546 A HN 0.160 nan 8.150 nan 0.000 0.468 547 H N -0.477 118.637 119.070 0.073 0.000 2.525 547 H HA 0.201 4.757 4.556 0.000 0.000 0.275 547 H C 0.126 175.444 175.328 -0.016 0.000 0.984 547 H CA 0.662 56.742 56.048 0.053 0.000 1.264 547 H CB 0.026 29.849 29.762 0.102 0.000 1.432 547 H HN 0.472 nan 8.280 nan 0.000 0.549 548 R N 0.000 120.565 120.500 0.107 0.000 3.209 548 R HA -0.150 4.190 4.340 0.000 0.000 0.252 548 R C -1.110 175.047 176.300 -0.237 0.000 0.958 548 R CA 0.233 56.309 56.100 -0.040 0.000 0.651 548 R CB -2.521 27.740 30.300 -0.065 0.000 1.142 548 R HN 0.190 nan 8.270 nan 0.000 0.441 549 L N -1.708 119.383 121.223 -0.219 0.000 2.264 549 L HA 0.511 4.851 4.340 0.000 0.000 0.289 549 L C 0.812 177.322 176.870 -0.600 0.000 1.044 549 L CA -0.580 54.048 54.840 -0.353 0.000 0.807 549 L CB 0.713 42.645 42.059 -0.211 0.000 1.192 549 L HN 0.004 nan 8.230 nan 0.000 0.425 550 H N 0.000 118.882 119.070 -0.314 0.000 2.539 550 H HA 0.000 4.556 4.556 0.000 0.000 0.296 550 H CA 0.000 55.850 56.048 -0.331 0.000 1.023 550 H CB 0.000 29.688 29.762 -0.123 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496