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 3m7p_1_A DATA FIRST_RESID 297 DATA SEQUENCE QPHPQPPPYG HcVTDSGVVY SVGMQWLKTQ GNKQMLCTcL GNGVSCQETA DATA SEQUENCE VTQTYGGNSN GEPcVLPFTY NGRTFYScTT EGRQDGHLWc STTSNYEQDQ DATA SEQUENCE KYSFcTDHTV LVQTRGGNSN GALcHFPFLY NNHNYTDcTS EGRRDNMKWc DATA SEQUENCE GTTQNYDADQ KFGFcPMAAH EEIcTTNEGV MYRIGDQWDK QHDMGHMMRc DATA SEQUENCE TcVGNGRGEW TcIAYSQLRD QCIVDDITYN VNDTFHKRHE EGHMLNCTCX DATA SEQUENCE XXXXXXWKCD PVDQcQDSET GTFYQIGDSW EKYVHGVRYQ cYcYGRGIGE DATA SEQUENCE WHcQPLQT 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 297 Q HA 0.000 nan 4.340 nan 0.000 0.214 297 Q C 0.000 176.004 176.000 0.006 0.000 1.003 297 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 297 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 298 P HA 0.307 nan 4.420 nan 0.000 0.273 298 P C -0.868 176.464 177.300 0.054 0.000 1.250 298 P CA -0.045 63.058 63.100 0.005 0.000 0.793 298 P CB 0.808 32.485 31.700 -0.039 0.000 1.011 299 H N -0.652 118.292 119.070 -0.210 0.000 2.492 299 H HA 0.326 4.881 4.556 -0.001 0.000 0.345 299 H C -1.791 173.310 175.328 -0.378 0.000 1.136 299 H CA -1.698 54.128 56.048 -0.371 0.000 1.202 299 H CB 1.382 30.898 29.762 -0.409 0.000 1.524 299 H HN 0.357 nan 8.280 nan 0.000 0.506 300 P HA -0.070 nan 4.420 nan 0.000 0.270 300 P C -0.873 176.392 177.300 -0.059 0.000 1.221 300 P CA 0.079 63.043 63.100 -0.226 0.000 0.788 300 P CB 0.625 32.205 31.700 -0.199 0.000 0.904 301 Q N 2.379 122.160 119.800 -0.033 0.000 2.279 301 Q HA 0.339 4.678 4.340 -0.001 0.000 0.256 301 Q C -2.010 173.955 176.000 -0.058 0.000 0.937 301 Q CA -1.574 54.215 55.803 -0.023 0.000 0.933 301 Q CB 0.052 28.770 28.738 -0.033 0.000 1.189 301 Q HN 0.355 nan 8.270 nan 0.000 0.417 302 P HA 0.223 nan 4.420 nan 0.000 0.276 302 P C -2.507 174.592 177.300 -0.335 0.000 1.244 302 P CA -1.441 61.395 63.100 -0.441 0.000 0.801 302 P CB 0.107 31.204 31.700 -1.006 0.000 1.006 303 P HA 0.371 nan 4.420 nan 0.000 0.274 303 P C -2.551 174.652 177.300 -0.163 0.000 1.237 303 P CA -1.849 61.059 63.100 -0.321 0.000 0.793 303 P CB -1.160 30.508 31.700 -0.053 0.000 0.977 304 P HA 0.167 nan 4.420 nan 0.000 0.274 304 P C -1.006 176.139 177.300 -0.260 0.000 1.237 304 P CA -0.131 62.909 63.100 -0.100 0.000 0.793 304 P CB 0.204 31.900 31.700 -0.008 0.000 0.977 305 Y N 0.988 121.254 120.300 -0.057 0.000 2.365 305 Y HA 0.516 5.065 4.550 -0.001 0.000 0.340 305 Y C 1.379 177.179 175.900 -0.165 0.000 1.016 305 Y CA 0.907 58.938 58.100 -0.115 0.000 1.196 305 Y CB 0.272 38.693 38.460 -0.065 0.000 1.167 305 Y HN 0.724 nan 8.280 nan 0.000 0.509 306 G N 2.346 110.987 108.800 -0.264 0.000 2.770 306 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.686 306 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.686 306 G C -1.636 173.036 174.900 -0.379 0.000 1.180 306 G CA -1.165 43.782 45.100 -0.255 0.000 0.767 306 G HN 0.823 nan 8.290 nan 0.000 0.646 307 H N -0.932 118.175 119.070 0.062 0.000 2.928 307 H HA 0.697 5.253 4.556 -0.001 0.000 0.371 307 H C -0.428 174.913 175.328 0.021 0.000 1.186 307 H CA -0.826 55.226 56.048 0.007 0.000 1.134 307 H CB 2.115 31.836 29.762 -0.068 0.000 1.824 307 H HN 0.727 nan 8.280 nan 0.000 0.554 308 c N 2.356 121.038 118.600 0.137 0.000 2.345 308 c HA 0.442 5.012 4.570 -0.001 0.000 0.323 308 c C -0.175 173.906 174.090 -0.016 0.000 1.276 308 c CA -0.748 55.646 56.329 0.109 0.000 1.543 308 c CB 0.492 43.131 42.510 0.215 0.000 2.211 308 c HN 0.505 nan 8.230 nan 0.000 0.493 309 V N 4.246 124.160 119.914 0.000 0.000 2.311 309 V HA 0.365 4.484 4.120 -0.001 0.000 0.275 309 V C 0.769 176.860 176.094 -0.005 0.000 1.022 309 V CA -0.165 62.099 62.300 -0.060 0.000 0.830 309 V CB 1.041 32.860 31.823 -0.007 0.000 1.012 309 V HN 1.035 nan 8.190 nan 0.000 0.452 310 T N 0.271 114.802 114.554 -0.039 0.000 2.828 310 T HA 0.146 4.496 4.350 -0.001 0.000 0.290 310 T C 0.987 175.703 174.700 0.026 0.000 1.019 310 T CA -0.513 61.610 62.100 0.038 0.000 1.031 310 T CB 0.945 69.839 68.868 0.044 0.000 1.001 310 T HN 0.614 nan 8.240 nan 0.000 0.531 311 D N 1.274 121.713 120.400 0.065 0.000 2.170 311 D HA -0.194 4.445 4.640 -0.001 0.000 0.193 311 D C 2.196 178.509 176.300 0.022 0.000 1.004 311 D CA 2.045 56.074 54.000 0.048 0.000 0.860 311 D CB -0.353 40.487 40.800 0.066 0.000 0.931 311 D HN 0.774 nan 8.370 nan 0.000 0.448 312 S N -0.756 114.953 115.700 0.014 0.000 2.561 312 S HA 0.196 4.665 4.470 -0.001 0.000 0.225 312 S C 1.797 176.369 174.600 -0.047 0.000 0.977 312 S CA 0.924 59.117 58.200 -0.011 0.000 0.926 312 S CB 0.522 63.719 63.200 -0.005 0.000 0.769 312 S HN 0.431 nan 8.310 nan 0.000 0.533 313 G N 0.178 108.939 108.800 -0.065 0.000 2.194 313 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.236 313 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.236 313 G C 0.042 174.837 174.900 -0.176 0.000 0.987 313 G CA -0.144 44.901 45.100 -0.091 0.000 0.635 313 G HN 0.686 nan 8.290 nan 0.000 0.520 314 V N 1.615 121.381 119.914 -0.247 0.000 2.585 314 V HA 0.406 4.525 4.120 -0.001 0.000 0.296 314 V C 0.943 176.673 176.094 -0.605 0.000 1.035 314 V CA -0.156 61.865 62.300 -0.464 0.000 1.084 314 V CB 1.616 33.100 31.823 -0.564 0.000 0.953 314 V HN 0.338 nan 8.190 nan 0.000 0.483 315 V N 6.347 125.845 119.914 -0.692 0.000 2.350 315 V HA 0.396 4.515 4.120 -0.001 0.000 0.276 315 V C -0.530 175.105 176.094 -0.766 0.000 1.028 315 V CA -0.569 61.328 62.300 -0.671 0.000 0.860 315 V CB 0.345 31.712 31.823 -0.760 0.000 0.990 315 V HN 0.698 nan 8.190 nan 0.000 0.453 316 Y N 1.649 121.722 120.300 -0.379 0.000 2.457 316 Y HA 0.526 5.075 4.550 -0.001 0.000 0.333 316 Y C 0.963 176.822 175.900 -0.067 0.000 1.119 316 Y CA -0.404 57.521 58.100 -0.292 0.000 1.143 316 Y CB 1.894 40.044 38.460 -0.518 0.000 1.230 316 Y HN 0.536 nan 8.280 nan 0.000 0.469 317 S N 0.657 116.465 115.700 0.181 0.000 2.632 317 S HA 0.322 4.791 4.470 -0.001 0.000 0.271 317 S C -0.572 174.131 174.600 0.172 0.000 1.260 317 S CA -0.872 57.444 58.200 0.192 0.000 1.010 317 S CB 1.079 64.357 63.200 0.131 0.000 0.965 317 S HN 0.362 nan 8.310 nan 0.000 0.534 318 V N 2.400 122.381 119.914 0.113 0.000 2.540 318 V HA 0.368 4.487 4.120 -0.001 0.000 0.297 318 V C 1.428 177.572 176.094 0.084 0.000 1.024 318 V CA 1.621 63.980 62.300 0.099 0.000 1.105 318 V CB -0.164 31.695 31.823 0.060 0.000 0.938 318 V HN 1.274 nan 8.190 nan 0.000 0.482 319 G N 4.219 113.076 108.800 0.094 0.000 2.218 319 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 319 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 319 G C 0.120 175.077 174.900 0.094 0.000 0.994 319 G CA -0.015 45.120 45.100 0.060 0.000 0.637 319 G HN 0.526 nan 8.290 nan 0.000 0.505 320 M N 0.936 120.630 119.600 0.156 0.000 2.241 320 M HA 0.525 5.004 4.480 -0.001 0.000 0.335 320 M C 0.507 176.923 176.300 0.193 0.000 1.122 320 M CA 0.470 55.891 55.300 0.201 0.000 1.164 320 M CB 0.964 33.723 32.600 0.265 0.000 1.459 320 M HN 0.263 nan 8.290 nan 0.000 0.461 321 Q N 1.457 121.328 119.800 0.118 0.000 2.397 321 Q HA 0.642 4.981 4.340 -0.001 0.000 0.275 321 Q C -1.717 174.285 176.000 0.002 0.000 1.090 321 Q CA -0.728 55.014 55.803 -0.102 0.000 0.809 321 Q CB 2.702 31.366 28.738 -0.124 0.000 1.362 321 Q HN 0.761 nan 8.270 nan 0.000 0.431 322 W N 0.217 121.352 121.300 -0.276 0.000 3.025 322 W HA 0.658 5.317 4.660 -0.001 0.000 0.343 322 W C -2.247 174.182 176.519 -0.151 0.000 1.246 322 W CA -0.989 56.193 57.345 -0.273 0.000 1.178 322 W CB 0.479 29.614 29.460 -0.542 0.000 1.463 322 W HN 0.303 nan 8.180 nan 0.000 0.578 323 L N 2.977 124.250 121.223 0.083 0.000 2.272 323 L HA 0.438 4.778 4.340 -0.001 0.000 0.289 323 L C -0.029 176.929 176.870 0.148 0.000 1.032 323 L CA -1.184 53.677 54.840 0.035 0.000 0.810 323 L CB 1.228 43.323 42.059 0.060 0.000 1.205 323 L HN 0.542 nan 8.230 nan 0.000 0.422 324 K N 2.167 122.617 120.400 0.084 0.000 2.281 324 K HA 0.484 4.804 4.320 -0.001 0.000 0.272 324 K C -0.871 175.785 176.600 0.094 0.000 1.048 324 K CA -0.233 56.136 56.287 0.136 0.000 0.898 324 K CB 0.577 33.141 32.500 0.107 0.000 1.128 324 K HN 0.589 nan 8.250 nan 0.000 0.460 325 T N 4.126 118.745 114.554 0.109 0.000 2.770 325 T HA 0.252 4.602 4.350 -0.001 0.000 0.283 325 T C -0.841 173.908 174.700 0.082 0.000 0.988 325 T CA -0.709 61.454 62.100 0.104 0.000 0.957 325 T CB 1.300 70.248 68.868 0.134 0.000 0.930 325 T HN 0.461 nan 8.240 nan 0.000 0.443 326 Q N 2.037 121.873 119.800 0.059 0.000 2.456 326 Q HA 0.566 4.905 4.340 -0.001 0.000 0.252 326 Q C 1.147 177.141 176.000 -0.010 0.000 1.042 326 Q CA -0.354 55.465 55.803 0.028 0.000 0.766 326 Q CB 1.401 30.154 28.738 0.024 0.000 1.196 326 Q HN 0.963 nan 8.270 nan 0.000 0.504 327 G N 3.756 112.531 108.800 -0.042 0.000 3.181 327 G HA2 -0.509 3.450 3.960 -0.001 0.000 0.322 327 G HA3 -0.509 3.450 3.960 -0.001 0.000 0.322 327 G C 0.709 175.440 174.900 -0.281 0.000 1.246 327 G CA 1.058 46.067 45.100 -0.152 0.000 0.989 327 G HN 0.784 nan 8.290 nan 0.000 0.607 328 N N 0.170 118.720 118.700 -0.250 0.000 2.210 328 N HA 0.306 5.045 4.740 -0.001 0.000 0.203 328 N C 0.510 176.090 175.510 0.116 0.000 1.175 328 N CA 0.387 53.332 53.050 -0.175 0.000 0.894 328 N CB 0.391 38.720 38.487 -0.263 0.000 1.041 328 N HN 0.545 nan 8.380 nan 0.000 0.506 329 K N 0.901 121.331 120.400 0.049 0.000 2.298 329 K HA 0.203 4.522 4.320 -0.001 0.000 0.280 329 K C -0.680 175.976 176.600 0.093 0.000 1.032 329 K CA -0.050 56.276 56.287 0.065 0.000 0.958 329 K CB 1.185 33.702 32.500 0.027 0.000 0.978 329 K HN 0.186 nan 8.250 nan 0.000 0.472 330 Q N 2.556 122.410 119.800 0.090 0.000 2.356 330 Q HA 0.433 4.773 4.340 -0.001 0.000 0.270 330 Q C -1.223 174.800 176.000 0.039 0.000 1.058 330 Q CA -0.668 55.186 55.803 0.084 0.000 0.802 330 Q CB 1.448 30.258 28.738 0.120 0.000 1.303 330 Q HN 0.443 nan 8.270 nan 0.000 0.444 331 M N 3.149 122.757 119.600 0.013 0.000 2.535 331 M HA 0.424 4.903 4.480 -0.001 0.000 0.314 331 M C -1.107 175.137 176.300 -0.094 0.000 1.153 331 M CA -0.840 54.438 55.300 -0.036 0.000 0.924 331 M CB 1.876 34.452 32.600 -0.040 0.000 1.710 331 M HN 0.535 nan 8.290 nan 0.000 0.451 332 L N 2.898 124.040 121.223 -0.136 0.000 2.276 332 L HA 0.418 4.757 4.340 -0.001 0.000 0.286 332 L C -1.297 175.365 176.870 -0.345 0.000 1.024 332 L CA -0.246 54.464 54.840 -0.216 0.000 0.826 332 L CB 0.773 42.747 42.059 -0.141 0.000 1.211 332 L HN 0.798 nan 8.230 nan 0.000 0.422 333 C N 2.918 121.829 119.300 -0.648 0.000 2.341 333 C HA 0.666 5.125 4.460 -0.001 0.000 0.338 333 C C 0.520 174.823 174.990 -1.144 0.000 1.257 333 C CA -0.335 58.103 59.018 -0.966 0.000 1.883 333 C CB 1.315 28.186 27.740 -1.449 0.000 2.334 333 C HN 0.771 nan 8.230 nan 0.000 0.524 334 T N 1.157 115.279 114.554 -0.720 0.000 2.841 334 T HA 0.282 4.631 4.350 -0.001 0.000 0.283 334 T C -0.543 174.067 174.700 -0.150 0.000 1.000 334 T CA -0.362 61.489 62.100 -0.416 0.000 0.977 334 T CB 1.245 70.000 68.868 -0.188 0.000 0.979 334 T HN 0.792 nan 8.240 nan 0.000 0.446 335 c N 5.950 124.617 118.600 0.113 0.000 2.192 335 c HA 0.574 5.143 4.570 -0.001 0.000 0.337 335 c C -0.115 174.060 174.090 0.142 0.000 1.103 335 c CA -0.698 55.795 56.329 0.272 0.000 1.581 335 c CB -2.402 40.363 42.510 0.424 0.000 2.070 335 c HN 0.609 nan 8.230 nan 0.000 0.485 336 L N 4.608 125.891 121.223 0.099 0.000 2.431 336 L HA 0.444 4.783 4.340 -0.001 0.000 0.260 336 L C 1.822 178.735 176.870 0.073 0.000 1.098 336 L CA 0.456 55.337 54.840 0.067 0.000 0.800 336 L CB 0.183 42.269 42.059 0.044 0.000 1.210 336 L HN 0.795 nan 8.230 nan 0.000 0.465 337 G N 0.976 109.810 108.800 0.056 0.000 2.469 337 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 337 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 337 G C 0.892 175.823 174.900 0.051 0.000 1.136 337 G CA 0.908 46.038 45.100 0.050 0.000 0.759 337 G HN 0.784 nan 8.290 nan 0.000 0.562 338 N N 0.708 119.438 118.700 0.049 0.000 2.336 338 N HA 0.309 5.048 4.740 -0.001 0.000 0.189 338 N C 0.913 176.459 175.510 0.061 0.000 1.113 338 N CA 1.028 54.107 53.050 0.048 0.000 0.858 338 N CB 0.518 39.027 38.487 0.038 0.000 0.970 338 N HN 0.594 nan 8.380 nan 0.000 0.471 339 G N -0.543 108.304 108.800 0.079 0.000 2.302 339 G HA2 0.019 3.979 3.960 -0.001 0.000 0.276 339 G HA3 0.019 3.979 3.960 -0.001 0.000 0.276 339 G C -1.860 173.111 174.900 0.118 0.000 1.316 339 G CA -0.434 44.726 45.100 0.100 0.000 0.988 339 G HN 0.037 nan 8.290 nan 0.000 0.479 340 V N 1.007 121.001 119.914 0.134 0.000 2.432 340 V HA 0.601 4.720 4.120 -0.001 0.000 0.271 340 V C 0.652 176.773 176.094 0.045 0.000 1.046 340 V CA 0.404 62.787 62.300 0.140 0.000 0.945 340 V CB 1.128 33.097 31.823 0.243 0.000 0.992 340 V HN 1.075 nan 8.190 nan 0.000 0.471 341 S N 4.914 120.598 115.700 -0.027 0.000 2.530 341 S HA 0.486 4.955 4.470 -0.001 0.000 0.322 341 S C -0.503 174.017 174.600 -0.134 0.000 1.085 341 S CA -0.511 57.654 58.200 -0.058 0.000 1.096 341 S CB 0.436 63.608 63.200 -0.047 0.000 0.988 341 S HN 0.797 nan 8.310 nan 0.000 0.466 342 C N 5.381 124.619 119.300 -0.103 0.000 2.376 342 C HA 0.857 5.316 4.460 -0.001 0.000 0.335 342 C C -0.066 174.873 174.990 -0.085 0.000 1.229 342 C CA -0.613 58.330 59.018 -0.126 0.000 1.867 342 C CB 0.754 28.440 27.740 -0.090 0.000 2.319 342 C HN 0.940 nan 8.230 nan 0.000 0.515 343 Q N 0.363 120.108 119.800 -0.092 0.000 2.737 343 Q HA 0.417 4.756 4.340 -0.001 0.000 0.307 343 Q C -1.348 174.623 176.000 -0.050 0.000 0.905 343 Q CA -0.750 55.018 55.803 -0.058 0.000 0.753 343 Q CB 1.080 29.788 28.738 -0.051 0.000 1.463 343 Q HN 0.699 nan 8.270 nan 0.000 0.455 344 E N 1.186 121.369 120.200 -0.027 0.000 2.558 344 E HA 0.030 4.379 4.350 -0.001 0.000 0.255 344 E C -0.598 175.992 176.600 -0.016 0.000 0.968 344 E CA 0.516 56.910 56.400 -0.010 0.000 0.939 344 E CB 0.529 30.230 29.700 0.002 0.000 0.921 344 E HN 0.322 nan 8.360 nan 0.000 0.477 345 T N 3.246 117.798 114.554 -0.004 0.000 2.734 345 T HA 0.144 4.493 4.350 -0.001 0.000 0.269 345 T C -0.136 174.569 174.700 0.008 0.000 0.964 345 T CA -0.112 61.987 62.100 -0.003 0.000 1.226 345 T CB 0.061 68.942 68.868 0.022 0.000 0.910 345 T HN 0.422 nan 8.240 nan 0.000 0.534 346 A N 4.111 126.925 122.820 -0.009 0.000 2.290 346 A HA 0.645 4.964 4.320 -0.001 0.000 0.310 346 A C -0.134 177.452 177.584 0.004 0.000 1.202 346 A CA -0.654 51.381 52.037 -0.003 0.000 0.837 346 A CB 0.736 19.728 19.000 -0.014 0.000 1.139 346 A HN 0.637 nan 8.150 nan 0.000 0.509 347 V N 3.054 122.978 119.914 0.017 0.000 2.409 347 V HA 0.529 4.649 4.120 -0.001 0.000 0.291 347 V C 0.773 176.886 176.094 0.032 0.000 1.020 347 V CA -0.036 62.283 62.300 0.033 0.000 0.848 347 V CB 1.202 33.057 31.823 0.052 0.000 0.990 347 V HN 1.147 nan 8.190 nan 0.000 0.430 348 T N 1.303 115.883 114.554 0.043 0.000 2.902 348 T HA 0.411 4.760 4.350 -0.001 0.000 0.287 348 T C 0.042 174.790 174.700 0.080 0.000 1.048 348 T CA -0.267 61.862 62.100 0.048 0.000 0.941 348 T CB 0.935 69.826 68.868 0.038 0.000 1.432 348 T HN 0.594 nan 8.240 nan 0.000 0.586 349 Q N -0.306 119.547 119.800 0.088 0.000 2.481 349 Q HA -0.129 4.210 4.340 -0.001 0.000 0.283 349 Q C 0.248 176.332 176.000 0.140 0.000 1.292 349 Q CA 1.078 56.951 55.803 0.116 0.000 0.819 349 Q CB -3.127 25.707 28.738 0.161 0.000 1.202 349 Q HN 1.175 nan 8.270 nan 0.000 0.446 350 T N -2.334 112.297 114.554 0.129 0.000 2.893 350 T HA 0.861 5.211 4.350 -0.001 0.000 0.279 350 T C 0.000 174.850 174.700 0.251 0.000 0.991 350 T CA -0.038 62.158 62.100 0.159 0.000 0.950 350 T CB 2.080 70.976 68.868 0.047 0.000 1.223 350 T HN 0.490 nan 8.240 nan 0.000 0.585 351 Y N -3.209 117.126 120.300 0.058 0.000 2.702 351 Y HA 0.571 5.120 4.550 -0.001 0.000 0.336 351 Y C 0.262 176.229 175.900 0.112 0.000 1.203 351 Y CA -0.688 57.445 58.100 0.055 0.000 1.072 351 Y CB 0.406 38.890 38.460 0.039 0.000 1.327 351 Y HN 1.372 nan 8.280 nan 0.000 0.456 352 G N 0.816 109.642 108.800 0.044 0.000 2.591 352 G HA2 0.310 4.269 3.960 -0.001 0.000 0.278 352 G HA3 0.310 4.269 3.960 -0.001 0.000 0.278 352 G C 0.532 175.343 174.900 -0.148 0.000 1.293 352 G CA 1.169 46.273 45.100 0.007 0.000 0.930 352 G HN 3.076 nan 8.290 nan 0.000 0.562 353 G N -1.797 106.906 108.800 -0.162 0.000 2.819 353 G HA2 0.160 4.119 3.960 -0.001 0.000 0.682 353 G HA3 0.160 4.119 3.960 -0.001 0.000 0.682 353 G C 0.633 175.153 174.900 -0.634 0.000 1.481 353 G CA 0.735 45.368 45.100 -0.778 0.000 0.904 353 G HN 2.523 nan 8.290 nan 0.000 0.563 354 N N -0.860 117.329 118.700 -0.851 0.000 2.635 354 N HA -0.052 4.688 4.740 -0.001 0.000 0.191 354 N C 1.769 177.096 175.510 -0.305 0.000 1.155 354 N CA 1.902 54.703 53.050 -0.416 0.000 0.927 354 N CB -0.093 38.217 38.487 -0.296 0.000 0.976 354 N HN 1.379 nan 8.380 nan 0.000 0.448 355 S N -1.058 114.434 115.700 -0.347 0.000 2.572 355 S HA 0.166 4.635 4.470 -0.001 0.000 0.228 355 S C -0.091 174.420 174.600 -0.149 0.000 0.963 355 S CA -0.401 57.672 58.200 -0.212 0.000 0.939 355 S CB -0.997 62.083 63.200 -0.200 0.000 0.804 355 S HN 0.436 nan 8.310 nan 0.000 0.480 356 N N 0.838 119.453 118.700 -0.141 0.000 2.776 356 N HA -0.151 4.589 4.740 -0.001 0.000 0.250 356 N C 0.528 176.001 175.510 -0.062 0.000 1.112 356 N CA 0.190 53.190 53.050 -0.082 0.000 0.733 356 N CB -1.754 36.698 38.487 -0.058 0.000 1.097 356 N HN 0.980 nan 8.380 nan 0.000 0.558 357 G N -0.081 108.665 108.800 -0.090 0.000 2.256 357 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.272 357 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.272 357 G C -0.170 174.706 174.900 -0.041 0.000 1.076 357 G CA 0.522 45.591 45.100 -0.050 0.000 0.882 357 G HN 0.622 nan 8.290 nan 0.000 0.497 358 E N 0.742 120.901 120.200 -0.069 0.000 2.392 358 E HA 0.342 4.691 4.350 -0.001 0.000 0.259 358 E C -1.520 175.053 176.600 -0.045 0.000 1.108 358 E CA -1.318 55.051 56.400 -0.052 0.000 0.916 358 E CB 0.997 30.659 29.700 -0.064 0.000 0.989 358 E HN 0.284 nan 8.360 nan 0.000 0.432 359 P HA 0.001 nan 4.420 nan 0.000 0.272 359 P C -0.518 176.758 177.300 -0.038 0.000 1.240 359 P CA -0.334 62.754 63.100 -0.020 0.000 0.791 359 P CB 0.492 32.187 31.700 -0.009 0.000 0.978 360 c N 0.291 118.870 118.600 -0.036 0.000 2.604 360 c HA 0.290 4.860 4.570 -0.001 0.000 0.396 360 c C 0.720 174.799 174.090 -0.018 0.000 1.282 360 c CA -0.393 55.898 56.329 -0.062 0.000 2.292 360 c CB 0.276 42.757 42.510 -0.049 0.000 2.633 360 c HN 0.268 nan 8.230 nan 0.000 0.620 361 V N 4.023 123.930 119.914 -0.011 0.000 2.328 361 V HA 0.355 4.474 4.120 -0.001 0.000 0.278 361 V C -0.093 176.088 176.094 0.146 0.000 1.021 361 V CA 0.013 62.346 62.300 0.054 0.000 0.838 361 V CB 0.644 32.503 31.823 0.060 0.000 0.999 361 V HN 0.642 nan 8.190 nan 0.000 0.447 362 L N 8.446 129.745 121.223 0.127 0.000 2.325 362 L HA 0.528 4.868 4.340 -0.001 0.000 0.281 362 L C -2.146 174.778 176.870 0.091 0.000 1.004 362 L CA -1.656 53.276 54.840 0.153 0.000 0.823 362 L CB 2.703 44.848 42.059 0.142 0.000 1.236 362 L HN 0.418 nan 8.230 nan 0.000 0.415 363 P HA 0.282 nan 4.420 nan 0.000 0.274 363 P C -1.166 176.156 177.300 0.036 0.000 1.256 363 P CA -0.125 62.880 63.100 -0.158 0.000 0.795 363 P CB 0.871 32.222 31.700 -0.583 0.000 1.038 364 F N -3.167 116.721 119.950 -0.103 0.000 2.643 364 F HA 0.693 5.219 4.527 -0.001 0.000 0.314 364 F C -0.921 174.921 175.800 0.069 0.000 1.096 364 F CA -0.946 57.057 58.000 0.006 0.000 0.953 364 F CB 0.933 39.954 39.000 0.035 0.000 1.345 364 F HN 0.040 nan 8.300 nan 0.000 0.468 365 T N 1.859 116.598 114.554 0.308 0.000 2.859 365 T HA 0.528 4.878 4.350 -0.001 0.000 0.281 365 T C -2.092 172.931 174.700 0.538 0.000 1.005 365 T CA -0.397 61.852 62.100 0.248 0.000 1.025 365 T CB 1.033 69.997 68.868 0.161 0.000 0.977 365 T HN 0.711 nan 8.240 nan 0.000 0.458 366 Y N 2.746 123.262 120.300 0.360 0.000 2.436 366 Y HA 0.335 4.885 4.550 -0.001 0.000 0.327 366 Y C 0.225 176.332 175.900 0.346 0.000 1.138 366 Y CA -1.093 57.275 58.100 0.447 0.000 1.042 366 Y CB 0.961 39.743 38.460 0.538 0.000 1.302 366 Y HN 0.855 nan 8.280 nan 0.000 0.439 367 N N 3.911 122.394 118.700 -0.363 0.000 2.721 367 N HA -0.234 4.506 4.740 -0.001 0.000 0.249 367 N C 0.836 176.284 175.510 -0.103 0.000 1.072 367 N CA 1.426 54.251 53.050 -0.376 0.000 0.710 367 N CB -0.981 37.061 38.487 -0.741 0.000 0.993 367 N HN 1.785 nan 8.380 nan 0.000 0.547 368 G N -0.894 107.889 108.800 -0.029 0.000 2.179 368 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 368 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 368 G C 0.103 174.993 174.900 -0.016 0.000 0.977 368 G CA 0.846 45.943 45.100 -0.005 0.000 0.641 368 G HN 0.554 nan 8.290 nan 0.000 0.533 369 R N -0.293 120.178 120.500 -0.048 0.000 2.856 369 R HA 0.701 5.040 4.340 -0.001 0.000 0.258 369 R C -0.810 175.331 176.300 -0.265 0.000 1.066 369 R CA -0.410 55.576 56.100 -0.189 0.000 1.045 369 R CB 1.130 31.207 30.300 -0.372 0.000 1.178 369 R HN 0.132 nan 8.270 nan 0.000 0.499 370 T N 1.460 115.760 114.554 -0.423 0.000 2.807 370 T HA 0.526 4.875 4.350 -0.001 0.000 0.279 370 T C -0.901 173.305 174.700 -0.824 0.000 0.993 370 T CA -0.397 61.410 62.100 -0.489 0.000 0.970 370 T CB 0.555 69.225 68.868 -0.330 0.000 0.950 370 T HN 0.222 nan 8.240 nan 0.000 0.441 371 F N 1.749 121.252 119.950 -0.745 0.000 2.467 371 F HA 0.401 4.928 4.527 -0.001 0.000 0.336 371 F C 0.272 175.633 175.800 -0.731 0.000 1.123 371 F CA -1.034 56.520 58.000 -0.743 0.000 0.964 371 F CB 1.246 39.509 39.000 -1.228 0.000 1.136 371 F HN 0.648 nan 8.300 nan 0.000 0.447 372 Y N 0.046 120.326 120.300 -0.034 0.000 2.482 372 Y HA 0.233 4.782 4.550 -0.001 0.000 0.270 372 Y C 0.776 176.708 175.900 0.054 0.000 1.152 372 Y CA 0.097 58.207 58.100 0.017 0.000 1.292 372 Y CB 0.354 38.826 38.460 0.021 0.000 1.070 372 Y HN 0.387 nan 8.280 nan 0.000 0.528 373 S N -1.928 113.869 115.700 0.161 0.000 2.685 373 S HA 0.390 4.860 4.470 -0.001 0.000 0.282 373 S C -0.805 173.849 174.600 0.090 0.000 1.159 373 S CA -1.138 57.140 58.200 0.129 0.000 0.833 373 S CB 0.929 64.198 63.200 0.114 0.000 1.151 373 S HN 0.016 nan 8.310 nan 0.000 0.485 374 c N 1.684 120.309 118.600 0.042 0.000 2.703 374 c HA 0.656 5.225 4.570 -0.001 0.000 0.411 374 c C 1.169 175.148 174.090 -0.185 0.000 1.290 374 c CA -0.115 56.164 56.329 -0.084 0.000 2.054 374 c CB 0.009 42.489 42.510 -0.050 0.000 2.732 374 c HN 0.855 nan 8.230 nan 0.000 0.650 375 T N -0.658 113.616 114.554 -0.467 0.000 2.901 375 T HA 0.549 4.898 4.350 -0.001 0.000 0.293 375 T C 0.728 175.248 174.700 -0.299 0.000 1.084 375 T CA 0.071 61.896 62.100 -0.458 0.000 1.008 375 T CB 1.497 69.856 68.868 -0.849 0.000 1.170 375 T HN 0.832 nan 8.240 nan 0.000 0.509 376 T N -0.776 113.740 114.554 -0.064 0.000 3.054 376 T HA 0.294 4.643 4.350 -0.001 0.000 0.255 376 T C 0.514 175.309 174.700 0.158 0.000 1.035 376 T CA -0.192 61.980 62.100 0.119 0.000 0.941 376 T CB 0.005 68.916 68.868 0.070 0.000 1.026 376 T HN 0.522 nan 8.240 nan 0.000 0.533 377 E N 1.683 121.936 120.200 0.089 0.000 2.585 377 E HA 0.369 4.718 4.350 -0.001 0.000 0.252 377 E C 1.428 178.162 176.600 0.223 0.000 0.981 377 E CA 1.388 57.882 56.400 0.157 0.000 0.943 377 E CB -0.520 29.282 29.700 0.171 0.000 0.923 377 E HN 0.517 nan 8.360 nan 0.000 0.486 378 G N 4.509 113.374 108.800 0.109 0.000 2.213 378 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.236 378 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.236 378 G C 0.126 174.967 174.900 -0.099 0.000 0.991 378 G CA 0.154 45.256 45.100 0.002 0.000 0.629 378 G HN 0.522 nan 8.290 nan 0.000 0.517 379 R N 0.209 120.671 120.500 -0.064 0.000 2.407 379 R HA 0.464 4.803 4.340 -0.001 0.000 0.303 379 R C 0.705 176.976 176.300 -0.048 0.000 0.981 379 R CA -0.777 55.279 56.100 -0.072 0.000 0.905 379 R CB 0.973 31.258 30.300 -0.026 0.000 1.099 379 R HN 0.109 nan 8.270 nan 0.000 0.459 380 Q N 1.333 121.099 119.800 -0.056 0.000 2.425 380 Q HA -0.057 4.282 4.340 -0.001 0.000 0.204 380 Q C 0.400 176.350 176.000 -0.083 0.000 0.933 380 Q CA 0.878 56.647 55.803 -0.056 0.000 0.939 380 Q CB 0.162 28.876 28.738 -0.040 0.000 1.044 380 Q HN 0.650 nan 8.270 nan 0.000 0.513 381 D N -1.151 119.178 120.400 -0.119 0.000 2.349 381 D HA 0.151 4.790 4.640 -0.001 0.000 0.214 381 D C 1.127 177.183 176.300 -0.406 0.000 1.063 381 D CA 0.559 54.407 54.000 -0.253 0.000 0.847 381 D CB 0.006 40.650 40.800 -0.260 0.000 0.933 381 D HN 0.164 nan 8.370 nan 0.000 0.513 382 G N 0.282 108.954 108.800 -0.213 0.000 2.155 382 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.257 382 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.257 382 G C -0.156 174.695 174.900 -0.083 0.000 0.983 382 G CA 0.092 45.108 45.100 -0.141 0.000 0.676 382 G HN 0.535 nan 8.290 nan 0.000 0.528 383 H N -0.210 118.900 119.070 0.068 0.000 2.646 383 H HA 0.398 4.953 4.556 -0.001 0.000 0.325 383 H C 1.074 176.575 175.328 0.288 0.000 1.075 383 H CA -0.399 55.717 56.048 0.113 0.000 1.421 383 H CB 0.783 30.489 29.762 -0.094 0.000 1.461 383 H HN 0.205 nan 8.280 nan 0.000 0.525 384 L N 4.865 126.312 121.223 0.373 0.000 2.410 384 L HA 0.065 4.404 4.340 -0.001 0.000 0.273 384 L C 0.295 177.379 176.870 0.357 0.000 1.144 384 L CA -0.045 54.947 54.840 0.254 0.000 0.863 384 L CB 0.189 42.338 42.059 0.151 0.000 1.140 384 L HN 0.550 nan 8.230 nan 0.000 0.463 385 W N 4.224 125.530 121.300 0.011 0.000 2.992 385 W HA 0.718 5.377 4.660 -0.001 0.000 0.342 385 W C -1.161 175.201 176.519 -0.261 0.000 1.176 385 W CA -1.620 55.605 57.345 -0.200 0.000 1.118 385 W CB 1.051 30.233 29.460 -0.464 0.000 1.457 385 W HN 0.670 nan 8.180 nan 0.000 0.573 386 c N -0.013 118.332 118.600 -0.425 0.000 3.086 386 c HA 0.694 5.263 4.570 -0.001 0.000 0.311 386 c C -0.022 173.655 174.090 -0.688 0.000 1.260 386 c CA -0.698 55.078 56.329 -0.923 0.000 1.426 386 c CB 1.238 43.467 42.510 -0.469 0.000 1.826 386 c HN 0.843 nan 8.230 nan 0.000 0.474 387 S N 0.464 115.362 115.700 -1.337 0.000 2.565 387 S HA 0.469 4.938 4.470 -0.001 0.000 0.274 387 S C 1.318 175.754 174.600 -0.273 0.000 1.309 387 S CA 0.459 58.384 58.200 -0.459 0.000 1.043 387 S CB 0.785 63.776 63.200 -0.348 0.000 0.939 387 S HN 1.388 nan 8.310 nan 0.000 0.504 388 T N 0.706 115.220 114.554 -0.066 0.000 3.100 388 T HA 0.175 4.524 4.350 -0.001 0.000 0.253 388 T C 0.801 175.489 174.700 -0.020 0.000 1.118 388 T CA 0.509 62.575 62.100 -0.057 0.000 1.058 388 T CB -0.539 68.292 68.868 -0.062 0.000 0.953 388 T HN 0.730 nan 8.240 nan 0.000 0.515 389 T N -1.386 113.178 114.554 0.017 0.000 2.907 389 T HA 0.545 4.894 4.350 -0.001 0.000 0.290 389 T C 1.292 176.053 174.700 0.101 0.000 1.066 389 T CA -0.105 62.022 62.100 0.045 0.000 1.012 389 T CB 1.890 70.781 68.868 0.038 0.000 1.184 389 T HN 0.035 nan 8.240 nan 0.000 0.522 390 S N 0.568 116.330 115.700 0.103 0.000 2.402 390 S HA -0.019 4.450 4.470 -0.001 0.000 0.229 390 S C 0.847 175.564 174.600 0.194 0.000 1.021 390 S CA 0.479 58.765 58.200 0.143 0.000 0.974 390 S CB -0.586 62.667 63.200 0.089 0.000 0.800 390 S HN 0.759 nan 8.310 nan 0.000 0.484 391 N N 0.041 118.840 118.700 0.165 0.000 2.518 391 N HA 0.293 5.033 4.740 -0.001 0.000 0.254 391 N C -0.274 175.369 175.510 0.222 0.000 0.979 391 N CA -0.654 52.513 53.050 0.194 0.000 0.930 391 N CB 0.910 39.469 38.487 0.120 0.000 1.152 391 N HN 0.225 nan 8.380 nan 0.000 0.505 392 Y N 3.255 123.702 120.300 0.245 0.000 2.184 392 Y HA -0.083 4.466 4.550 -0.001 0.000 0.290 392 Y C 1.702 177.726 175.900 0.206 0.000 1.129 392 Y CA 1.701 59.957 58.100 0.261 0.000 1.144 392 Y CB 0.321 39.054 38.460 0.454 0.000 0.995 392 Y HN 0.522 nan 8.280 nan 0.000 0.513 393 E N 0.378 120.750 120.200 0.287 0.000 2.130 393 E HA -0.276 4.074 4.350 -0.001 0.000 0.196 393 E C 2.161 178.762 176.600 0.001 0.000 0.998 393 E CA 1.711 58.189 56.400 0.130 0.000 0.806 393 E CB -0.257 29.526 29.700 0.139 0.000 0.738 393 E HN 0.696 nan 8.360 nan 0.000 0.459 394 Q N 0.033 119.838 119.800 0.008 0.000 1.961 394 Q HA -0.117 4.222 4.340 -0.001 0.000 0.197 394 Q C 1.313 177.270 176.000 -0.072 0.000 0.977 394 Q CA 1.643 57.434 55.803 -0.020 0.000 0.830 394 Q CB 0.068 28.811 28.738 0.008 0.000 0.896 394 Q HN 0.226 nan 8.270 nan 0.000 0.437 395 D N -0.153 120.198 120.400 -0.081 0.000 2.234 395 D HA -0.106 4.533 4.640 -0.001 0.000 0.205 395 D C 0.207 176.386 176.300 -0.203 0.000 0.962 395 D CA 0.550 54.487 54.000 -0.106 0.000 0.855 395 D CB 0.189 40.957 40.800 -0.053 0.000 0.951 395 D HN 0.326 nan 8.370 nan 0.000 0.500 396 Q N -0.030 119.508 119.800 -0.436 0.000 2.468 396 Q HA -0.159 4.180 4.340 -0.001 0.000 0.256 396 Q C -0.378 175.397 176.000 -0.376 0.000 0.984 396 Q CA 0.935 56.288 55.803 -0.751 0.000 1.110 396 Q CB -1.406 27.083 28.738 -0.414 0.000 1.527 396 Q HN 0.426 nan 8.270 nan 0.000 0.535 397 K N 0.654 120.957 120.400 -0.162 0.000 2.185 397 K HA 0.553 4.872 4.320 -0.001 0.000 0.269 397 K C -0.036 176.673 176.600 0.180 0.000 0.987 397 K CA -0.431 55.850 56.287 -0.010 0.000 0.865 397 K CB 1.303 33.765 32.500 -0.063 0.000 1.090 397 K HN 0.170 nan 8.250 nan 0.000 0.450 398 Y N -2.104 118.181 120.300 -0.025 0.000 2.625 398 Y HA 0.616 5.166 4.550 -0.001 0.000 0.338 398 Y C -0.836 174.929 175.900 -0.225 0.000 1.123 398 Y CA -0.951 57.099 58.100 -0.082 0.000 1.046 398 Y CB 1.541 39.954 38.460 -0.079 0.000 1.299 398 Y HN 0.345 nan 8.280 nan 0.000 0.464 399 S N 0.841 116.414 115.700 -0.212 0.000 2.632 399 S HA 0.682 5.152 4.470 -0.001 0.000 0.289 399 S C -1.545 172.845 174.600 -0.351 0.000 1.115 399 S CA -0.694 57.310 58.200 -0.327 0.000 0.889 399 S CB 1.165 64.255 63.200 -0.182 0.000 1.116 399 S HN 0.493 nan 8.310 nan 0.000 0.486 400 F N 0.947 120.746 119.950 -0.252 0.000 2.399 400 F HA 0.477 5.003 4.527 -0.001 0.000 0.328 400 F C 0.521 176.201 175.800 -0.201 0.000 1.084 400 F CA -0.660 57.141 58.000 -0.331 0.000 1.053 400 F CB 0.631 39.122 39.000 -0.848 0.000 1.209 400 F HN 0.417 nan 8.300 nan 0.000 0.502 401 c N 0.832 119.564 118.600 0.219 0.000 2.358 401 c HA 0.779 5.348 4.570 -0.001 0.000 0.354 401 c C 0.484 174.777 174.090 0.339 0.000 1.183 401 c CA -0.649 55.817 56.329 0.228 0.000 2.150 401 c CB 1.000 43.590 42.510 0.134 0.000 2.361 401 c HN 0.910 nan 8.230 nan 0.000 0.535 402 T N -2.261 112.436 114.554 0.237 0.000 2.910 402 T HA 0.338 4.687 4.350 -0.001 0.000 0.287 402 T C 0.292 175.043 174.700 0.085 0.000 1.050 402 T CA -0.413 61.768 62.100 0.135 0.000 1.011 402 T CB 1.021 69.924 68.868 0.057 0.000 1.195 402 T HN 0.516 nan 8.240 nan 0.000 0.540 403 D N -0.436 119.968 120.400 0.006 0.000 2.354 403 D HA -0.051 4.588 4.640 -0.001 0.000 0.216 403 D C 1.261 177.666 176.300 0.175 0.000 0.970 403 D CA 1.272 55.296 54.000 0.040 0.000 0.905 403 D CB -0.235 40.549 40.800 -0.026 0.000 0.903 403 D HN 0.733 nan 8.370 nan 0.000 0.508 404 H N -1.226 117.852 119.070 0.014 0.000 2.586 404 H HA 0.131 4.686 4.556 -0.001 0.000 0.273 404 H C 0.210 175.567 175.328 0.047 0.000 0.997 404 H CA 0.010 56.060 56.048 0.004 0.000 1.177 404 H CB 0.601 30.343 29.762 -0.035 0.000 1.471 404 H HN -0.102 nan 8.280 nan 0.000 0.538 405 T N 2.229 116.889 114.554 0.176 0.000 4.313 405 T HA 0.241 4.590 4.350 -0.001 0.000 0.272 405 T C -0.258 174.511 174.700 0.114 0.000 1.298 405 T CA 0.022 62.199 62.100 0.129 0.000 1.124 405 T CB -0.373 68.563 68.868 0.113 0.000 1.352 405 T HN 0.029 nan 8.240 nan 0.000 1.013 406 V N 2.502 122.487 119.914 0.118 0.000 3.204 406 V HA 0.580 4.699 4.120 -0.001 0.000 0.298 406 V C -1.829 174.333 176.094 0.114 0.000 1.328 406 V CA -1.215 61.151 62.300 0.110 0.000 1.035 406 V CB 2.352 34.242 31.823 0.111 0.000 1.095 406 V HN 0.552 nan 8.190 nan 0.000 0.442 407 L N 4.433 125.715 121.223 0.099 0.000 2.333 407 L HA 0.672 5.012 4.340 -0.001 0.000 0.280 407 L C -0.525 176.398 176.870 0.088 0.000 1.004 407 L CA -0.911 53.980 54.840 0.085 0.000 0.820 407 L CB 1.832 43.922 42.059 0.051 0.000 1.247 407 L HN 0.527 nan 8.230 nan 0.000 0.416 408 V N 4.214 124.187 119.914 0.099 0.000 2.318 408 V HA 0.290 4.409 4.120 -0.001 0.000 0.271 408 V C -0.128 175.991 176.094 0.041 0.000 1.030 408 V CA -0.279 62.075 62.300 0.091 0.000 0.844 408 V CB 1.487 33.400 31.823 0.149 0.000 1.015 408 V HN 0.907 nan 8.190 nan 0.000 0.460 409 Q N 5.035 124.863 119.800 0.046 0.000 2.307 409 Q HA 0.367 4.706 4.340 -0.001 0.000 0.259 409 Q C 0.498 176.525 176.000 0.045 0.000 0.998 409 Q CA -0.103 55.725 55.803 0.043 0.000 0.923 409 Q CB 0.875 29.644 28.738 0.052 0.000 1.196 409 Q HN 1.006 nan 8.270 nan 0.000 0.416 410 T N 1.935 116.508 114.554 0.031 0.000 2.788 410 T HA 0.497 4.847 4.350 -0.001 0.000 0.287 410 T C -0.019 174.710 174.700 0.048 0.000 1.007 410 T CA -0.561 61.559 62.100 0.033 0.000 1.005 410 T CB 1.033 69.887 68.868 -0.023 0.000 1.012 410 T HN 0.659 nan 8.240 nan 0.000 0.530 411 R N -0.311 120.239 120.500 0.083 0.000 2.771 411 R HA 0.641 4.980 4.340 -0.001 0.000 0.274 411 R C 0.675 177.069 176.300 0.156 0.000 0.987 411 R CA -0.293 55.864 56.100 0.094 0.000 0.908 411 R CB 1.726 32.085 30.300 0.097 0.000 1.213 411 R HN 1.256 nan 8.270 nan 0.000 0.468 412 G N 0.725 109.592 108.800 0.112 0.000 2.601 412 G HA2 0.051 4.010 3.960 -0.001 0.000 0.261 412 G HA3 0.051 4.010 3.960 -0.001 0.000 0.261 412 G C 0.442 175.323 174.900 -0.031 0.000 1.289 412 G CA -0.020 45.170 45.100 0.150 0.000 0.920 412 G HN 1.293 nan 8.290 nan 0.000 0.571 413 G N -1.444 107.311 108.800 -0.076 0.000 2.641 413 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.254 413 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.254 413 G C 0.787 175.338 174.900 -0.580 0.000 1.315 413 G CA 0.908 45.592 45.100 -0.693 0.000 0.907 413 G HN 1.609 nan 8.290 nan 0.000 0.572 414 N N -0.034 118.152 118.700 -0.858 0.000 2.354 414 N HA 0.013 4.752 4.740 -0.001 0.000 0.179 414 N C 2.224 177.547 175.510 -0.312 0.000 1.021 414 N CA 1.362 54.135 53.050 -0.461 0.000 0.887 414 N CB -0.062 38.176 38.487 -0.416 0.000 0.974 414 N HN 0.426 nan 8.380 nan 0.000 0.437 415 S N 0.684 116.197 115.700 -0.312 0.000 2.634 415 S HA 0.100 4.570 4.470 -0.001 0.000 0.221 415 S C 0.075 174.633 174.600 -0.070 0.000 0.952 415 S CA -0.373 57.735 58.200 -0.153 0.000 0.930 415 S CB -0.254 62.883 63.200 -0.105 0.000 0.780 415 S HN 0.333 nan 8.310 nan 0.000 0.498 416 N N 1.327 119.945 118.700 -0.136 0.000 2.710 416 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 416 N C 0.670 176.200 175.510 0.034 0.000 1.059 416 N CA 0.491 53.468 53.050 -0.122 0.000 0.720 416 N CB -1.408 36.865 38.487 -0.356 0.000 0.983 416 N HN 0.632 nan 8.380 nan 0.000 0.544 417 G N -2.423 106.401 108.800 0.040 0.000 2.136 417 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.242 417 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.242 417 G C 0.348 175.325 174.900 0.128 0.000 0.989 417 G CA 0.386 45.534 45.100 0.080 0.000 0.682 417 G HN 0.994 nan 8.290 nan 0.000 0.522 418 A N -0.515 122.394 122.820 0.148 0.000 2.406 418 A HA 0.677 4.996 4.320 -0.001 0.000 0.243 418 A C 0.974 178.588 177.584 0.050 0.000 1.082 418 A CA 0.101 52.214 52.037 0.127 0.000 0.786 418 A CB 0.347 19.433 19.000 0.144 0.000 1.029 418 A HN 0.917 nan 8.150 nan 0.000 0.495 419 L N 0.210 121.451 121.223 0.029 0.000 2.464 419 L HA 0.123 4.462 4.340 -0.001 0.000 0.264 419 L C 0.275 177.077 176.870 -0.114 0.000 1.199 419 L CA -0.546 54.272 54.840 -0.036 0.000 0.818 419 L CB 0.459 42.487 42.059 -0.053 0.000 1.102 419 L HN 0.692 nan 8.230 nan 0.000 0.473 420 c N 1.162 119.619 118.600 -0.239 0.000 2.644 420 c HA 0.098 4.667 4.570 -0.001 0.000 0.417 420 c C 0.449 174.158 174.090 -0.634 0.000 1.304 420 c CA -0.303 55.717 56.329 -0.516 0.000 2.035 420 c CB -0.767 41.275 42.510 -0.781 0.000 2.673 420 c HN 0.545 nan 8.230 nan 0.000 0.602 421 H N 2.979 121.704 119.070 -0.575 0.000 2.541 421 H HA 0.487 5.042 4.556 -0.001 0.000 0.316 421 H C -1.402 173.772 175.328 -0.257 0.000 1.043 421 H CA -0.362 55.492 56.048 -0.323 0.000 1.232 421 H CB 0.450 30.172 29.762 -0.068 0.000 1.406 421 H HN 0.514 nan 8.280 nan 0.000 0.469 422 F N 5.918 125.817 119.950 -0.085 0.000 2.482 422 F HA 0.354 4.880 4.527 -0.001 0.000 0.331 422 F C -1.790 173.982 175.800 -0.045 0.000 1.115 422 F CA -2.597 55.427 58.000 0.040 0.000 0.955 422 F CB 1.228 40.211 39.000 -0.029 0.000 1.136 422 F HN 0.433 nan 8.300 nan 0.000 0.452 423 P HA 0.318 nan 4.420 nan 0.000 0.278 423 P C -1.100 176.455 177.300 0.425 0.000 1.238 423 P CA -0.286 62.978 63.100 0.273 0.000 0.794 423 P CB 0.806 32.553 31.700 0.078 0.000 0.955 424 F N 0.726 120.895 119.950 0.365 0.000 2.480 424 F HA 0.536 5.062 4.527 -0.001 0.000 0.329 424 F C -0.714 175.296 175.800 0.350 0.000 1.091 424 F CA -1.574 56.624 58.000 0.331 0.000 0.972 424 F CB 1.029 40.202 39.000 0.288 0.000 1.150 424 F HN 0.086 nan 8.300 nan 0.000 0.467 425 L N 5.138 126.632 121.223 0.452 0.000 2.264 425 L HA 0.436 4.776 4.340 -0.001 0.000 0.289 425 L C -1.885 175.357 176.870 0.619 0.000 1.044 425 L CA -0.474 54.589 54.840 0.372 0.000 0.807 425 L CB 0.986 43.194 42.059 0.248 0.000 1.192 425 L HN 0.932 nan 8.230 nan 0.000 0.425 426 Y N 5.897 126.488 120.300 0.486 0.000 2.396 426 Y HA 0.295 4.844 4.550 -0.001 0.000 0.332 426 Y C 0.340 176.540 175.900 0.499 0.000 1.034 426 Y CA -1.095 57.354 58.100 0.582 0.000 1.057 426 Y CB 0.998 39.865 38.460 0.678 0.000 1.220 426 Y HN 0.763 nan 8.280 nan 0.000 0.440 427 N N 4.841 123.363 118.700 -0.296 0.000 2.727 427 N HA -0.298 4.441 4.740 -0.001 0.000 0.249 427 N C 0.009 175.518 175.510 -0.002 0.000 1.048 427 N CA 1.446 54.345 53.050 -0.252 0.000 0.714 427 N CB -1.035 37.200 38.487 -0.420 0.000 0.959 427 N HN 0.862 nan 8.380 nan 0.000 0.544 428 N N -1.211 117.534 118.700 0.075 0.000 2.713 428 N HA -0.280 4.459 4.740 -0.001 0.000 0.251 428 N C -0.698 174.879 175.510 0.111 0.000 1.117 428 N CA 1.350 54.454 53.050 0.089 0.000 0.770 428 N CB -0.810 37.709 38.487 0.054 0.000 1.137 428 N HN 0.746 nan 8.380 nan 0.000 0.566 429 H N 0.596 119.685 119.070 0.032 0.000 2.495 429 H HA 0.306 4.862 4.556 -0.001 0.000 0.348 429 H C -0.621 174.652 175.328 -0.093 0.000 1.113 429 H CA -0.441 55.557 56.048 -0.083 0.000 1.195 429 H CB 0.914 30.557 29.762 -0.198 0.000 1.521 429 H HN -0.004 nan 8.280 nan 0.000 0.509 430 N N 4.108 122.362 118.700 -0.743 0.000 2.408 430 N HA 0.068 4.808 4.740 -0.001 0.000 0.257 430 N C -1.148 173.922 175.510 -0.734 0.000 1.064 430 N CA -0.009 52.733 53.050 -0.512 0.000 0.952 430 N CB 0.212 38.498 38.487 -0.336 0.000 1.093 430 N HN 0.407 nan 8.380 nan 0.000 0.490 431 Y N 0.148 120.087 120.300 -0.602 0.000 2.341 431 Y HA 0.146 4.695 4.550 -0.001 0.000 0.340 431 Y C 1.687 177.321 175.900 -0.442 0.000 0.997 431 Y CA -0.536 57.188 58.100 -0.626 0.000 1.149 431 Y CB 1.198 38.990 38.460 -1.114 0.000 1.171 431 Y HN 0.435 nan 8.280 nan 0.000 0.494 432 T N -2.041 112.391 114.554 -0.203 0.000 3.105 432 T HA 0.227 4.576 4.350 -0.001 0.000 0.253 432 T C -0.169 173.954 174.700 -0.961 0.000 1.047 432 T CA -0.025 61.888 62.100 -0.311 0.000 0.944 432 T CB -0.015 68.776 68.868 -0.128 0.000 1.016 432 T HN 0.505 nan 8.240 nan 0.000 0.544 433 D N -0.801 119.134 120.400 -0.775 0.000 2.692 433 D HA 0.316 4.956 4.640 -0.001 0.000 0.290 433 D C -0.836 175.401 176.300 -0.105 0.000 1.281 433 D CA -0.764 52.739 54.000 -0.828 0.000 0.804 433 D CB 1.415 41.957 40.800 -0.430 0.000 1.331 433 D HN 0.141 nan 8.370 nan 0.000 0.432 434 c N 0.240 118.850 118.600 0.017 0.000 2.679 434 c HA 0.555 5.124 4.570 -0.001 0.000 0.417 434 c C 0.926 174.958 174.090 -0.096 0.000 1.302 434 c CA -0.012 56.334 56.329 0.028 0.000 1.973 434 c CB 0.140 42.674 42.510 0.041 0.000 2.715 434 c HN 0.443 nan 8.230 nan 0.000 0.628 435 T N 0.161 114.494 114.554 -0.367 0.000 2.916 435 T HA 0.339 4.689 4.350 -0.001 0.000 0.292 435 T C 0.686 175.217 174.700 -0.281 0.000 1.064 435 T CA -0.337 61.552 62.100 -0.353 0.000 1.011 435 T CB 1.730 70.290 68.868 -0.512 0.000 1.152 435 T HN 0.642 nan 8.240 nan 0.000 0.510 436 S N 0.888 116.576 115.700 -0.020 0.000 2.492 436 S HA 0.175 4.645 4.470 -0.001 0.000 0.218 436 S C 0.305 175.050 174.600 0.242 0.000 1.016 436 S CA -0.083 58.199 58.200 0.137 0.000 0.916 436 S CB 0.023 63.288 63.200 0.109 0.000 0.791 436 S HN 0.655 nan 8.310 nan 0.000 0.513 437 E N 0.822 121.147 120.200 0.209 0.000 2.508 437 E HA 0.108 4.457 4.350 -0.001 0.000 0.266 437 E C 1.180 178.048 176.600 0.448 0.000 1.010 437 E CA 0.967 57.554 56.400 0.311 0.000 0.955 437 E CB -0.143 29.764 29.700 0.345 0.000 0.946 437 E HN 0.427 nan 8.360 nan 0.000 0.454 438 G N 2.835 111.864 108.800 0.381 0.000 2.155 438 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.257 438 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.257 438 G C 0.217 175.172 174.900 0.091 0.000 0.983 438 G CA 0.648 45.927 45.100 0.299 0.000 0.676 438 G HN 0.404 nan 8.290 nan 0.000 0.528 439 R N -1.281 119.291 120.500 0.119 0.000 2.575 439 R HA 0.557 4.896 4.340 -0.001 0.000 0.293 439 R C 1.001 177.342 176.300 0.068 0.000 0.983 439 R CA -0.877 55.256 56.100 0.054 0.000 0.887 439 R CB 1.379 31.724 30.300 0.075 0.000 1.184 439 R HN 0.092 nan 8.270 nan 0.000 0.445 440 R N 1.443 121.965 120.500 0.037 0.000 2.062 440 R HA -0.107 4.232 4.340 -0.001 0.000 0.229 440 R C 1.095 177.416 176.300 0.035 0.000 1.128 440 R CA 2.224 58.345 56.100 0.035 0.000 0.960 440 R CB -0.057 30.256 30.300 0.020 0.000 0.855 440 R HN 0.685 nan 8.270 nan 0.000 0.432 441 D N -0.483 119.933 120.400 0.027 0.000 2.378 441 D HA -0.153 4.486 4.640 -0.001 0.000 0.222 441 D C -0.022 176.300 176.300 0.038 0.000 0.980 441 D CA 0.446 54.458 54.000 0.019 0.000 0.907 441 D CB -0.395 40.403 40.800 -0.005 0.000 0.899 441 D HN 0.303 nan 8.370 nan 0.000 0.527 442 N N -0.773 117.968 118.700 0.068 0.000 2.753 442 N HA -0.175 4.565 4.740 -0.001 0.000 0.251 442 N C -0.469 175.110 175.510 0.114 0.000 1.097 442 N CA 0.612 53.717 53.050 0.092 0.000 0.786 442 N CB -1.085 37.443 38.487 0.068 0.000 1.137 442 N HN 0.414 nan 8.380 nan 0.000 0.566 443 M N 1.058 120.736 119.600 0.130 0.000 2.249 443 M HA 0.037 4.516 4.480 -0.001 0.000 0.340 443 M C 0.770 177.267 176.300 0.329 0.000 1.166 443 M CA 0.890 56.289 55.300 0.165 0.000 1.115 443 M CB 0.466 33.100 32.600 0.056 0.000 1.606 443 M HN -0.166 nan 8.290 nan 0.000 0.448 444 K N 4.478 125.041 120.400 0.273 0.000 2.276 444 K HA 0.288 4.607 4.320 -0.001 0.000 0.285 444 K C -0.773 176.037 176.600 0.350 0.000 1.062 444 K CA -0.160 56.260 56.287 0.222 0.000 0.918 444 K CB 0.989 33.556 32.500 0.111 0.000 1.055 444 K HN 0.598 nan 8.250 nan 0.000 0.477 445 W N 1.970 123.317 121.300 0.079 0.000 3.017 445 W HA 0.632 5.292 4.660 -0.001 0.000 0.341 445 W C -0.911 175.483 176.519 -0.208 0.000 1.180 445 W CA -1.255 56.032 57.345 -0.096 0.000 1.097 445 W CB 0.119 29.398 29.460 -0.302 0.000 1.468 445 W HN 0.649 nan 8.180 nan 0.000 0.584 446 c N -0.706 117.692 118.600 -0.336 0.000 3.239 446 c HA 0.844 5.413 4.570 -0.001 0.000 0.317 446 c C 0.322 173.906 174.090 -0.845 0.000 1.310 446 c CA -0.335 55.409 56.329 -0.975 0.000 1.371 446 c CB 1.307 43.561 42.510 -0.426 0.000 1.714 446 c HN 1.116 nan 8.230 nan 0.000 0.473 447 G N 0.622 108.463 108.800 -1.597 0.000 2.415 447 G HA2 0.475 4.435 3.960 -0.001 0.000 0.269 447 G HA3 0.475 4.435 3.960 -0.001 0.000 0.269 447 G C 0.730 175.498 174.900 -0.220 0.000 1.209 447 G CA 0.449 45.261 45.100 -0.479 0.000 0.835 447 G HN 1.479 nan 8.290 nan 0.000 0.534 448 T N -1.753 112.783 114.554 -0.030 0.000 3.144 448 T HA 0.272 4.622 4.350 -0.001 0.000 0.249 448 T C 1.012 175.748 174.700 0.061 0.000 1.089 448 T CA 0.501 62.598 62.100 -0.005 0.000 0.989 448 T CB -0.244 68.616 68.868 -0.014 0.000 0.992 448 T HN 0.803 nan 8.240 nan 0.000 0.540 449 T N -2.878 111.706 114.554 0.049 0.000 2.838 449 T HA 0.397 4.746 4.350 -0.001 0.000 0.292 449 T C 0.717 175.307 174.700 -0.183 0.000 1.113 449 T CA -0.828 61.205 62.100 -0.111 0.000 1.008 449 T CB 1.976 70.827 68.868 -0.028 0.000 1.259 449 T HN -0.153 nan 8.240 nan 0.000 0.520 450 Q N 0.453 119.978 119.800 -0.459 0.000 2.124 450 Q HA -0.047 4.292 4.340 -0.001 0.000 0.202 450 Q C 0.296 176.374 176.000 0.130 0.000 0.977 450 Q CA 1.389 57.086 55.803 -0.176 0.000 0.850 450 Q CB -0.181 28.462 28.738 -0.159 0.000 0.901 450 Q HN 0.773 nan 8.270 nan 0.000 0.429 451 N N -0.447 118.328 118.700 0.126 0.000 2.569 451 N HA 0.073 4.813 4.740 -0.001 0.000 0.254 451 N C -0.289 175.370 175.510 0.250 0.000 1.004 451 N CA -0.178 52.993 53.050 0.202 0.000 0.904 451 N CB 0.578 39.139 38.487 0.124 0.000 1.165 451 N HN 0.059 nan 8.380 nan 0.000 0.513 452 Y N 3.476 123.956 120.300 0.301 0.000 2.286 452 Y HA -0.044 4.505 4.550 -0.001 0.000 0.293 452 Y C 1.365 177.420 175.900 0.258 0.000 1.124 452 Y CA 1.378 59.656 58.100 0.296 0.000 1.178 452 Y CB 0.298 39.020 38.460 0.437 0.000 1.010 452 Y HN 0.558 nan 8.280 nan 0.000 0.536 453 D N 0.473 121.003 120.400 0.217 0.000 2.133 453 D HA -0.229 4.410 4.640 -0.001 0.000 0.195 453 D C 2.125 178.406 176.300 -0.031 0.000 0.997 453 D CA 1.690 55.748 54.000 0.096 0.000 0.840 453 D CB -0.363 40.539 40.800 0.171 0.000 0.947 453 D HN 0.525 nan 8.370 nan 0.000 0.452 454 A N 0.864 123.688 122.820 0.007 0.000 1.861 454 A HA -0.086 4.233 4.320 -0.001 0.000 0.212 454 A C 1.728 179.286 177.584 -0.043 0.000 1.199 454 A CA 1.212 53.248 52.037 -0.001 0.000 0.613 454 A CB -0.143 18.882 19.000 0.041 0.000 0.846 454 A HN 0.003 nan 8.150 nan 0.000 0.446 455 D N -0.655 119.723 120.400 -0.036 0.000 2.289 455 D HA -0.014 4.625 4.640 -0.001 0.000 0.207 455 D C 0.138 176.385 176.300 -0.089 0.000 0.966 455 D CA 0.686 54.661 54.000 -0.042 0.000 0.868 455 D CB -0.168 40.638 40.800 0.010 0.000 0.943 455 D HN 0.313 nan 8.370 nan 0.000 0.514 456 Q N -0.322 119.322 119.800 -0.259 0.000 2.480 456 Q HA -0.160 4.180 4.340 -0.001 0.000 0.265 456 Q C -0.586 175.487 176.000 0.121 0.000 1.072 456 Q CA 0.844 56.403 55.803 -0.407 0.000 1.018 456 Q CB -1.356 27.230 28.738 -0.253 0.000 1.433 456 Q HN 0.372 nan 8.270 nan 0.000 0.513 457 K N 0.681 121.231 120.400 0.250 0.000 2.234 457 K HA 0.618 4.937 4.320 -0.001 0.000 0.277 457 K C 0.304 177.114 176.600 0.350 0.000 1.038 457 K CA -0.237 56.188 56.287 0.231 0.000 0.888 457 K CB 0.605 33.158 32.500 0.088 0.000 1.091 457 K HN 0.157 nan 8.250 nan 0.000 0.467 458 F N -1.500 118.457 119.950 0.012 0.000 2.715 458 F HA 0.804 5.330 4.527 -0.001 0.000 0.318 458 F C -0.500 175.159 175.800 -0.236 0.000 1.141 458 F CA -1.079 56.827 58.000 -0.157 0.000 0.950 458 F CB 1.640 40.448 39.000 -0.320 0.000 1.374 458 F HN 0.480 nan 8.300 nan 0.000 0.477 459 G N 0.166 108.767 108.800 -0.333 0.000 2.660 459 G HA2 0.591 4.551 3.960 -0.001 0.000 0.290 459 G HA3 0.591 4.551 3.960 -0.001 0.000 0.290 459 G C -2.469 172.251 174.900 -0.300 0.000 1.432 459 G CA -0.953 43.897 45.100 -0.417 0.000 0.807 459 G HN 0.557 nan 8.290 nan 0.000 0.485 460 F N 0.035 120.048 119.950 0.106 0.000 2.399 460 F HA 0.434 4.961 4.527 -0.001 0.000 0.334 460 F C 0.777 176.626 175.800 0.081 0.000 1.097 460 F CA -0.714 57.368 58.000 0.137 0.000 1.076 460 F CB 1.517 40.590 39.000 0.122 0.000 1.162 460 F HN 0.340 nan 8.300 nan 0.000 0.495 461 c N 5.202 123.962 118.600 0.267 0.000 2.322 461 c HA 0.390 4.959 4.570 -0.001 0.000 0.343 461 c C -1.622 172.558 174.090 0.149 0.000 1.190 461 c CA -1.251 55.178 56.329 0.166 0.000 1.704 461 c CB -1.124 41.470 42.510 0.140 0.000 2.293 461 c HN 0.501 nan 8.230 nan 0.000 0.523 462 P HA 0.241 nan 4.420 nan 0.000 0.278 462 P C -0.412 176.926 177.300 0.063 0.000 1.266 462 P CA -0.686 62.463 63.100 0.081 0.000 0.807 462 P CB 0.652 32.389 31.700 0.062 0.000 1.094 463 M N 0.883 120.510 119.600 0.046 0.000 2.248 463 M HA 0.230 4.709 4.480 -0.001 0.000 0.345 463 M C 0.339 176.656 176.300 0.029 0.000 1.243 463 M CA -0.128 55.197 55.300 0.041 0.000 1.090 463 M CB 0.441 33.061 32.600 0.033 0.000 1.683 463 M HN 0.496 nan 8.290 nan 0.000 0.450 464 A N 3.957 126.803 122.820 0.042 0.000 2.483 464 A HA 0.534 4.853 4.320 -0.001 0.000 0.238 464 A C -0.121 177.459 177.584 -0.007 0.000 1.070 464 A CA 0.012 52.069 52.037 0.034 0.000 0.770 464 A CB -0.017 19.020 19.000 0.062 0.000 1.008 464 A HN 0.951 nan 8.150 nan 0.000 0.497 465 A N 1.988 124.773 122.820 -0.058 0.000 2.294 465 A HA 0.832 5.151 4.320 -0.001 0.000 0.330 465 A C -0.079 177.418 177.584 -0.145 0.000 1.133 465 A CA -0.457 51.462 52.037 -0.196 0.000 0.836 465 A CB 0.615 19.508 19.000 -0.178 0.000 1.190 465 A HN 1.278 nan 8.150 nan 0.000 0.492 466 H N -0.580 118.470 119.070 -0.033 0.000 3.008 466 H HA 0.471 5.026 4.556 -0.001 0.000 0.354 466 H C -1.291 174.016 175.328 -0.035 0.000 1.252 466 H CA -0.823 55.202 56.048 -0.038 0.000 1.117 466 H CB 0.732 30.486 29.762 -0.013 0.000 1.857 466 H HN 0.650 nan 8.280 nan 0.000 0.547 467 E N 0.813 121.088 120.200 0.126 0.000 2.360 467 E HA -0.009 4.340 4.350 -0.001 0.000 0.269 467 E C 0.263 176.976 176.600 0.188 0.000 1.022 467 E CA -0.268 56.189 56.400 0.096 0.000 0.887 467 E CB 1.125 30.881 29.700 0.093 0.000 0.990 467 E HN 0.517 nan 8.360 nan 0.000 0.426 468 E N 1.613 121.889 120.200 0.127 0.000 2.442 468 E HA 0.082 4.431 4.350 -0.001 0.000 0.195 468 E C 0.396 177.068 176.600 0.120 0.000 1.030 468 E CA 0.385 56.871 56.400 0.143 0.000 0.869 468 E CB 0.276 30.025 29.700 0.083 0.000 0.857 468 E HN 0.443 nan 8.360 nan 0.000 0.505 469 I N 0.542 121.175 120.570 0.104 0.000 2.474 469 I HA 0.209 4.378 4.170 -0.001 0.000 0.294 469 I C -0.410 175.781 176.117 0.123 0.000 1.005 469 I CA -0.759 60.594 61.300 0.088 0.000 1.113 469 I CB 1.969 39.996 38.000 0.045 0.000 1.289 469 I HN -0.206 nan 8.210 nan 0.000 0.436 470 c N 3.854 122.535 118.600 0.134 0.000 2.273 470 c HA 0.502 5.071 4.570 -0.001 0.000 0.328 470 c C 0.499 174.582 174.090 -0.011 0.000 1.275 470 c CA -0.374 56.061 56.329 0.177 0.000 1.704 470 c CB 0.512 43.199 42.510 0.294 0.000 2.326 470 c HN 0.685 nan 8.230 nan 0.000 0.517 471 T N 3.407 117.976 114.554 0.024 0.000 2.771 471 T HA 0.349 4.699 4.350 -0.001 0.000 0.281 471 T C 0.378 175.002 174.700 -0.127 0.000 0.982 471 T CA -0.068 61.983 62.100 -0.082 0.000 0.978 471 T CB 1.073 69.941 68.868 -0.000 0.000 0.930 471 T HN 0.672 nan 8.240 nan 0.000 0.447 472 T N 2.752 117.071 114.554 -0.392 0.000 2.828 472 T HA 0.121 4.470 4.350 -0.001 0.000 0.290 472 T C 1.616 176.257 174.700 -0.099 0.000 1.019 472 T CA -0.592 61.204 62.100 -0.507 0.000 1.031 472 T CB 0.495 68.959 68.868 -0.673 0.000 1.001 472 T HN 0.542 nan 8.240 nan 0.000 0.531 473 N N 0.584 119.300 118.700 0.027 0.000 2.364 473 N HA -0.111 4.628 4.740 -0.001 0.000 0.183 473 N C 1.282 176.681 175.510 -0.185 0.000 1.022 473 N CA 0.548 53.584 53.050 -0.023 0.000 0.883 473 N CB 0.125 38.573 38.487 -0.065 0.000 0.965 473 N HN 0.536 nan 8.380 nan 0.000 0.438 474 E N -0.145 119.926 120.200 -0.214 0.000 2.502 474 E HA 0.053 4.402 4.350 -0.001 0.000 0.194 474 E C 1.319 177.858 176.600 -0.103 0.000 1.062 474 E CA 0.305 56.612 56.400 -0.155 0.000 0.867 474 E CB 0.063 29.696 29.700 -0.112 0.000 0.888 474 E HN 0.427 nan 8.360 nan 0.000 0.510 475 G N 1.106 109.836 108.800 -0.117 0.000 2.159 475 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.256 475 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.256 475 G C 0.462 175.243 174.900 -0.198 0.000 0.977 475 G CA 0.387 45.420 45.100 -0.113 0.000 0.652 475 G HN 0.207 nan 8.290 nan 0.000 0.531 476 V N 1.955 121.689 119.914 -0.300 0.000 2.508 476 V HA 0.462 4.581 4.120 -0.001 0.000 0.281 476 V C 1.004 176.751 176.094 -0.577 0.000 1.041 476 V CA 0.288 62.303 62.300 -0.475 0.000 1.016 476 V CB 1.189 32.657 31.823 -0.592 0.000 0.984 476 V HN 0.367 nan 8.190 nan 0.000 0.478 477 M N 5.818 125.085 119.600 -0.555 0.000 2.144 477 M HA 0.495 4.975 4.480 -0.001 0.000 0.356 477 M C -1.142 174.773 176.300 -0.641 0.000 1.217 477 M CA -0.022 55.013 55.300 -0.441 0.000 1.087 477 M CB 0.826 33.276 32.600 -0.251 0.000 1.609 477 M HN 0.552 nan 8.290 nan 0.000 0.467 478 Y N 1.011 121.126 120.300 -0.308 0.000 2.570 478 Y HA 0.586 5.135 4.550 -0.001 0.000 0.345 478 Y C -0.044 175.814 175.900 -0.070 0.000 1.014 478 Y CA -0.941 57.017 58.100 -0.237 0.000 1.063 478 Y CB 1.728 39.949 38.460 -0.398 0.000 1.272 478 Y HN 0.537 nan 8.280 nan 0.000 0.477 479 R N 1.000 121.609 120.500 0.180 0.000 2.573 479 R HA 0.539 4.879 4.340 -0.001 0.000 0.272 479 R C -0.909 175.494 176.300 0.172 0.000 1.009 479 R CA -1.012 55.171 56.100 0.139 0.000 1.059 479 R CB 1.095 31.456 30.300 0.102 0.000 1.112 479 R HN 0.564 nan 8.270 nan 0.000 0.517 480 I N 1.879 122.532 120.570 0.139 0.000 2.742 480 I HA -0.098 4.071 4.170 -0.001 0.000 0.287 480 I C 1.287 177.464 176.117 0.101 0.000 1.186 480 I CA 1.496 62.865 61.300 0.115 0.000 1.417 480 I CB 0.268 38.311 38.000 0.072 0.000 1.377 480 I HN 1.050 nan 8.210 nan 0.000 0.556 481 G N 3.900 112.760 108.800 0.099 0.000 2.238 481 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 481 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 481 G C -0.012 174.945 174.900 0.096 0.000 0.996 481 G CA -0.536 44.609 45.100 0.075 0.000 0.632 481 G HN 0.550 nan 8.290 nan 0.000 0.503 482 D N 1.777 122.277 120.400 0.167 0.000 2.414 482 D HA 0.479 5.118 4.640 -0.001 0.000 0.242 482 D C 0.687 177.099 176.300 0.187 0.000 1.129 482 D CA 0.624 54.751 54.000 0.212 0.000 0.885 482 D CB 0.649 41.647 40.800 0.330 0.000 1.198 482 D HN 0.515 nan 8.370 nan 0.000 0.437 483 Q N 1.086 120.967 119.800 0.135 0.000 2.377 483 Q HA 0.656 4.995 4.340 -0.001 0.000 0.271 483 Q C -0.809 175.268 176.000 0.129 0.000 1.077 483 Q CA -1.029 54.759 55.803 -0.025 0.000 0.820 483 Q CB 2.628 31.332 28.738 -0.058 0.000 1.347 483 Q HN 0.632 nan 8.270 nan 0.000 0.444 484 W N -0.076 121.084 121.300 -0.235 0.000 3.005 484 W HA 0.486 5.146 4.660 -0.001 0.000 0.343 484 W C -1.590 174.872 176.519 -0.095 0.000 1.243 484 W CA -0.826 56.412 57.345 -0.178 0.000 1.186 484 W CB 0.637 29.915 29.460 -0.303 0.000 1.453 484 W HN 0.256 nan 8.180 nan 0.000 0.575 485 D N 1.923 122.388 120.400 0.109 0.000 2.210 485 D HA 0.152 4.791 4.640 -0.001 0.000 0.249 485 D C -0.562 175.809 176.300 0.118 0.000 1.078 485 D CA -0.646 53.369 54.000 0.024 0.000 0.875 485 D CB 1.909 42.738 40.800 0.049 0.000 1.175 485 D HN 0.370 nan 8.370 nan 0.000 0.440 486 K N 1.485 121.912 120.400 0.044 0.000 2.484 486 K HA -0.103 4.216 4.320 -0.001 0.000 0.280 486 K C 1.028 177.706 176.600 0.130 0.000 1.013 486 K CA 0.154 56.524 56.287 0.139 0.000 1.029 486 K CB 0.707 33.267 32.500 0.100 0.000 0.902 486 K HN 0.229 nan 8.250 nan 0.000 0.481 487 Q N 1.973 121.872 119.800 0.165 0.000 2.119 487 Q HA -0.093 4.246 4.340 -0.001 0.000 0.201 487 Q C -0.173 175.726 176.000 -0.169 0.000 0.972 487 Q CA 1.464 57.285 55.803 0.030 0.000 0.847 487 Q CB 0.245 29.044 28.738 0.103 0.000 0.903 487 Q HN 0.553 nan 8.270 nan 0.000 0.433 488 H N 1.211 120.342 119.070 0.102 0.000 2.675 488 H HA 0.182 4.737 4.556 -0.001 0.000 0.258 488 H C -1.131 174.251 175.328 0.091 0.000 1.271 488 H CA -0.544 55.566 56.048 0.102 0.000 1.462 488 H CB 0.294 30.130 29.762 0.123 0.000 1.467 488 H HN 0.357 nan 8.280 nan 0.000 0.501 489 D N 1.982 122.448 120.400 0.111 0.000 2.217 489 D HA 0.101 4.740 4.640 -0.001 0.000 0.248 489 D C 0.647 177.006 176.300 0.098 0.000 1.008 489 D CA -0.922 53.108 54.000 0.051 0.000 0.914 489 D CB 2.055 42.829 40.800 -0.042 0.000 1.182 489 D HN 0.175 nan 8.370 nan 0.000 0.451 490 M N 1.256 120.945 119.600 0.147 0.000 3.709 490 M HA 0.167 4.647 4.480 -0.001 0.000 0.202 490 M C 1.210 177.685 176.300 0.291 0.000 1.360 490 M CA 0.181 55.635 55.300 0.256 0.000 1.600 490 M CB -0.790 32.008 32.600 0.329 0.000 1.061 490 M HN 0.931 nan 8.290 nan 0.000 0.575 491 G N 0.918 109.818 108.800 0.167 0.000 3.078 491 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.227 491 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.227 491 G C 0.159 175.153 174.900 0.156 0.000 1.306 491 G CA 0.794 45.977 45.100 0.138 0.000 0.841 491 G HN 0.825 nan 8.290 nan 0.000 0.530 492 H N 1.146 120.248 119.070 0.052 0.000 3.017 492 H HA 0.594 5.150 4.556 -0.001 0.000 0.276 492 H C 1.146 176.509 175.328 0.058 0.000 1.062 492 H CA -0.185 55.896 56.048 0.055 0.000 1.486 492 H CB 0.103 29.898 29.762 0.056 0.000 1.507 492 H HN 0.786 nan 8.280 nan 0.000 0.508 493 M N 3.538 123.119 119.600 -0.032 0.000 2.240 493 M HA 0.260 4.739 4.480 -0.001 0.000 0.333 493 M C -0.976 175.257 176.300 -0.110 0.000 1.110 493 M CA 0.113 55.371 55.300 -0.070 0.000 1.173 493 M CB 1.013 33.612 32.600 -0.003 0.000 1.458 493 M HN 0.652 nan 8.290 nan 0.000 0.458 494 M N 2.164 121.703 119.600 -0.101 0.000 2.465 494 M HA 0.489 4.968 4.480 -0.001 0.000 0.316 494 M C -0.785 175.465 176.300 -0.083 0.000 1.121 494 M CA -0.530 54.712 55.300 -0.095 0.000 0.934 494 M CB 2.501 35.042 32.600 -0.098 0.000 1.692 494 M HN 0.800 nan 8.290 nan 0.000 0.444 495 R N 1.715 122.159 120.500 -0.093 0.000 2.338 495 R HA 0.626 4.966 4.340 -0.001 0.000 0.317 495 R C -1.731 174.406 176.300 -0.271 0.000 0.968 495 R CA -0.330 55.680 56.100 -0.150 0.000 0.849 495 R CB 0.798 31.060 30.300 -0.064 0.000 1.128 495 R HN 0.805 nan 8.270 nan 0.000 0.448 496 c N 2.474 120.745 118.600 -0.548 0.000 2.366 496 c HA 0.688 5.258 4.570 -0.001 0.000 0.345 496 c C -0.351 173.162 174.090 -0.962 0.000 1.209 496 c CA -0.407 55.402 56.329 -0.867 0.000 2.050 496 c CB 1.616 43.159 42.510 -1.611 0.000 2.359 496 c HN 0.775 nan 8.230 nan 0.000 0.527 497 T N 0.715 114.873 114.554 -0.660 0.000 2.916 497 T HA 0.242 4.591 4.350 -0.001 0.000 0.298 497 T C -0.685 173.942 174.700 -0.123 0.000 1.031 497 T CA -0.321 61.543 62.100 -0.394 0.000 0.993 497 T CB 1.232 69.998 68.868 -0.170 0.000 1.045 497 T HN 0.834 nan 8.240 nan 0.000 0.454 498 c N 4.634 123.308 118.600 0.123 0.000 2.383 498 c HA 0.412 4.982 4.570 -0.001 0.000 0.350 498 c C 1.742 175.931 174.090 0.164 0.000 1.173 498 c CA -0.267 56.256 56.329 0.323 0.000 1.645 498 c CB -2.192 40.560 42.510 0.403 0.000 2.221 498 c HN 0.786 nan 8.230 nan 0.000 0.528 499 V N 6.511 126.503 119.914 0.130 0.000 2.500 499 V HA 0.284 4.403 4.120 -0.001 0.000 0.243 499 V C 2.116 178.219 176.094 0.015 0.000 1.039 499 V CA 1.833 64.160 62.300 0.044 0.000 1.053 499 V CB -1.080 30.752 31.823 0.014 0.000 0.695 499 V HN 1.254 nan 8.190 nan 0.000 0.463 500 G N -0.151 108.678 108.800 0.049 0.000 4.492 500 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.265 500 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.265 500 G C 0.221 175.107 174.900 -0.024 0.000 1.702 500 G CA 0.093 45.197 45.100 0.007 0.000 1.266 500 G HN 0.473 nan 8.290 nan 0.000 0.643 501 N N 1.049 119.713 118.700 -0.060 0.000 2.721 501 N HA -0.100 4.639 4.740 -0.001 0.000 0.249 501 N C 1.594 177.077 175.510 -0.045 0.000 1.072 501 N CA 2.584 55.603 53.050 -0.052 0.000 0.710 501 N CB -1.581 36.880 38.487 -0.043 0.000 0.993 501 N HN 2.531 nan 8.380 nan 0.000 0.547 502 G N -0.314 108.466 108.800 -0.034 0.000 2.180 502 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.263 502 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.263 502 G C 0.556 175.421 174.900 -0.060 0.000 0.989 502 G CA 1.055 46.168 45.100 0.021 0.000 0.692 502 G HN 0.727 nan 8.290 nan 0.000 0.526 503 R N -0.761 119.659 120.500 -0.133 0.000 2.518 503 R HA 0.419 4.758 4.340 -0.001 0.000 0.419 503 R C 1.438 177.663 176.300 -0.125 0.000 0.902 503 R CA 0.723 56.605 56.100 -0.363 0.000 1.146 503 R CB -0.283 29.733 30.300 -0.472 0.000 1.652 503 R HN 1.438 nan 8.270 nan 0.000 0.555 504 G N 1.926 110.737 108.800 0.019 0.000 2.273 504 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.280 504 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.280 504 G C -0.481 174.559 174.900 0.232 0.000 1.047 504 G CA 0.603 45.787 45.100 0.139 0.000 0.869 504 G HN 0.510 nan 8.290 nan 0.000 0.502 505 E N -0.020 120.262 120.200 0.137 0.000 2.354 505 E HA 0.404 4.753 4.350 -0.001 0.000 0.269 505 E C 0.615 177.374 176.600 0.265 0.000 1.036 505 E CA -0.192 56.282 56.400 0.124 0.000 0.876 505 E CB 0.763 30.448 29.700 -0.025 0.000 1.009 505 E HN 0.541 nan 8.360 nan 0.000 0.416 506 W N 1.244 122.626 121.300 0.135 0.000 2.702 506 W HA 0.464 5.123 4.660 -0.001 0.000 0.331 506 W C -1.080 175.479 176.519 0.067 0.000 1.049 506 W CA -1.145 56.282 57.345 0.136 0.000 1.230 506 W CB 0.344 30.007 29.460 0.338 0.000 1.408 506 W HN 0.139 nan 8.180 nan 0.000 0.492 507 T N 2.743 117.338 114.554 0.068 0.000 2.829 507 T HA 0.432 4.781 4.350 -0.001 0.000 0.280 507 T C -0.666 173.985 174.700 -0.081 0.000 0.999 507 T CA -0.143 61.907 62.100 -0.082 0.000 0.983 507 T CB 1.390 70.183 68.868 -0.124 0.000 0.968 507 T HN 0.437 nan 8.240 nan 0.000 0.446 508 c N 4.151 122.705 118.600 -0.076 0.000 2.322 508 c HA 0.673 5.242 4.570 -0.001 0.000 0.324 508 c C 0.041 174.062 174.090 -0.115 0.000 1.284 508 c CA -0.980 55.306 56.329 -0.072 0.000 1.606 508 c CB -0.847 41.702 42.510 0.066 0.000 2.251 508 c HN 0.780 nan 8.230 nan 0.000 0.502 509 I N 2.856 123.344 120.570 -0.138 0.000 2.474 509 I HA 0.691 4.861 4.170 -0.001 0.000 0.294 509 I C 0.175 176.171 176.117 -0.201 0.000 1.005 509 I CA -0.253 60.924 61.300 -0.205 0.000 1.113 509 I CB 1.499 39.347 38.000 -0.253 0.000 1.289 509 I HN 0.707 nan 8.210 nan 0.000 0.436 510 A N 5.660 128.339 122.820 -0.235 0.000 2.343 510 A HA 0.750 5.069 4.320 -0.001 0.000 0.308 510 A C -1.557 175.935 177.584 -0.153 0.000 1.092 510 A CA -0.368 51.613 52.037 -0.093 0.000 0.751 510 A CB 0.591 19.616 19.000 0.042 0.000 1.203 510 A HN 0.589 nan 8.150 nan 0.000 0.452 511 Y N 1.266 121.637 120.300 0.118 0.000 2.328 511 Y HA 0.550 5.099 4.550 -0.001 0.000 0.337 511 Y C 0.776 176.748 175.900 0.120 0.000 1.008 511 Y CA 0.039 58.217 58.100 0.130 0.000 1.129 511 Y CB 2.184 40.720 38.460 0.126 0.000 1.185 511 Y HN 0.574 nan 8.280 nan 0.000 0.476 512 S N 3.067 118.910 115.700 0.237 0.000 2.503 512 S HA 0.626 5.095 4.470 -0.001 0.000 0.301 512 S C -1.219 173.444 174.600 0.106 0.000 1.087 512 S CA -0.928 57.359 58.200 0.146 0.000 1.042 512 S CB 1.318 64.577 63.200 0.098 0.000 1.043 512 S HN 0.557 nan 8.310 nan 0.000 0.489 513 Q N 1.838 121.676 119.800 0.064 0.000 2.315 513 Q HA 0.561 4.901 4.340 -0.001 0.000 0.273 513 Q C -0.781 175.218 176.000 -0.002 0.000 1.053 513 Q CA -0.727 55.086 55.803 0.017 0.000 0.817 513 Q CB 0.846 29.598 28.738 0.023 0.000 1.326 513 Q HN 0.411 nan 8.270 nan 0.000 0.423 514 L N 1.509 122.714 121.223 -0.030 0.000 3.135 514 L HA 0.356 4.696 4.340 -0.001 0.000 0.279 514 L C 0.700 177.545 176.870 -0.041 0.000 1.200 514 L CA 0.335 55.157 54.840 -0.030 0.000 1.016 514 L CB -0.187 41.851 42.059 -0.034 0.000 1.391 514 L HN 0.895 nan 8.230 nan 0.000 0.588 515 R N 0.696 121.164 120.500 -0.053 0.000 3.928 515 R HA -0.269 4.070 4.340 -0.001 0.000 0.417 515 R C 1.134 177.384 176.300 -0.084 0.000 0.647 515 R CA 2.148 58.212 56.100 -0.060 0.000 1.610 515 R CB -1.115 29.163 30.300 -0.036 0.000 2.164 515 R HN 0.579 nan 8.270 nan 0.000 0.406 516 D N -0.105 120.245 120.400 -0.085 0.000 2.269 516 D HA 0.042 4.682 4.640 -0.001 0.000 0.220 516 D C 0.572 176.789 176.300 -0.139 0.000 0.962 516 D CA 0.533 54.477 54.000 -0.094 0.000 0.884 516 D CB 0.007 40.767 40.800 -0.066 0.000 1.023 516 D HN 0.095 nan 8.370 nan 0.000 0.484 517 Q N -0.518 119.201 119.800 -0.134 0.000 2.365 517 Q HA 0.463 4.802 4.340 -0.001 0.000 0.269 517 Q C -1.373 174.516 176.000 -0.184 0.000 1.061 517 Q CA -0.600 55.105 55.803 -0.163 0.000 0.816 517 Q CB 2.651 31.331 28.738 -0.097 0.000 1.325 517 Q HN 0.210 nan 8.270 nan 0.000 0.446 518 C N 3.307 122.445 119.300 -0.270 0.000 2.316 518 C HA 0.537 4.996 4.460 -0.001 0.000 0.324 518 C C 0.147 175.116 174.990 -0.034 0.000 1.226 518 C CA -0.627 58.263 59.018 -0.214 0.000 1.450 518 C CB -0.225 27.200 27.740 -0.525 0.000 2.123 518 C HN 0.661 nan 8.230 nan 0.000 0.454 519 I N 4.066 124.666 120.570 0.049 0.000 2.325 519 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 519 I C -0.261 175.936 176.117 0.134 0.000 1.019 519 I CA 0.213 61.568 61.300 0.091 0.000 1.302 519 I CB 0.893 38.934 38.000 0.068 0.000 1.401 519 I HN 0.294 nan 8.210 nan 0.000 0.485 520 V N 5.607 125.602 119.914 0.135 0.000 2.378 520 V HA 0.343 4.462 4.120 -0.001 0.000 0.288 520 V C -0.756 175.347 176.094 0.015 0.000 1.016 520 V CA -0.698 61.628 62.300 0.042 0.000 0.840 520 V CB 1.582 33.461 31.823 0.093 0.000 0.994 520 V HN 0.809 nan 8.190 nan 0.000 0.431 521 D N 2.914 123.299 120.400 -0.025 0.000 2.350 521 D HA 0.677 5.316 4.640 -0.001 0.000 0.245 521 D C -1.094 175.171 176.300 -0.059 0.000 1.036 521 D CA -0.634 53.380 54.000 0.023 0.000 0.848 521 D CB 2.058 42.929 40.800 0.119 0.000 1.307 521 D HN 0.611 nan 8.370 nan 0.000 0.469 522 D N 1.605 121.958 120.400 -0.080 0.000 2.819 522 D HA 0.372 5.011 4.640 -0.001 0.000 0.232 522 D C -0.928 175.190 176.300 -0.302 0.000 1.160 522 D CA -0.787 53.110 54.000 -0.171 0.000 0.858 522 D CB 1.651 42.348 40.800 -0.172 0.000 1.610 522 D HN 0.312 nan 8.370 nan 0.000 0.481 523 I N 0.785 121.155 120.570 -0.332 0.000 2.498 523 I HA 0.329 4.498 4.170 -0.001 0.000 0.290 523 I C -0.154 175.564 176.117 -0.664 0.000 1.032 523 I CA -0.560 60.395 61.300 -0.574 0.000 1.073 523 I CB 1.337 39.062 38.000 -0.458 0.000 1.251 523 I HN 0.363 nan 8.210 nan 0.000 0.426 524 T N 5.934 119.976 114.554 -0.852 0.000 2.807 524 T HA 0.735 5.085 4.350 -0.001 0.000 0.279 524 T C -0.891 173.263 174.700 -0.910 0.000 0.993 524 T CA -0.320 61.364 62.100 -0.694 0.000 0.970 524 T CB 1.196 69.784 68.868 -0.466 0.000 0.950 524 T HN 0.317 nan 8.240 nan 0.000 0.441 525 Y N 1.484 121.326 120.300 -0.764 0.000 2.634 525 Y HA 0.650 5.200 4.550 -0.001 0.000 0.340 525 Y C 0.346 175.890 175.900 -0.594 0.000 1.058 525 Y CA -1.284 56.346 58.100 -0.783 0.000 1.081 525 Y CB 1.757 39.439 38.460 -1.297 0.000 1.295 525 Y HN 0.659 nan 8.280 nan 0.000 0.487 526 N N -0.550 118.144 118.700 -0.010 0.000 2.367 526 N HA 0.500 5.240 4.740 -0.001 0.000 0.278 526 N C -1.755 173.923 175.510 0.280 0.000 1.117 526 N CA -0.691 52.474 53.050 0.192 0.000 0.867 526 N CB 2.230 40.775 38.487 0.097 0.000 1.649 526 N HN 0.577 nan 8.380 nan 0.000 0.479 527 V N -0.522 119.598 119.914 0.343 0.000 3.109 527 V HA 0.543 4.662 4.120 -0.001 0.000 0.317 527 V C 0.449 176.670 176.094 0.212 0.000 1.074 527 V CA -1.034 61.427 62.300 0.269 0.000 1.033 527 V CB 1.151 33.118 31.823 0.240 0.000 1.111 527 V HN 0.853 nan 8.190 nan 0.000 0.458 528 N N 1.640 120.441 118.700 0.170 0.000 2.508 528 N HA 0.286 5.025 4.740 -0.001 0.000 0.264 528 N C -0.679 174.906 175.510 0.125 0.000 1.216 528 N CA 0.009 53.143 53.050 0.140 0.000 0.943 528 N CB 1.198 39.742 38.487 0.094 0.000 1.113 528 N HN 1.039 nan 8.380 nan 0.000 0.447 529 D N -1.724 118.747 120.400 0.118 0.000 3.009 529 D HA 0.176 4.816 4.640 -0.001 0.000 0.318 529 D C 0.768 177.067 176.300 -0.003 0.000 1.273 529 D CA -0.220 53.831 54.000 0.084 0.000 1.001 529 D CB -0.231 40.663 40.800 0.157 0.000 1.411 529 D HN 0.410 nan 8.370 nan 0.000 0.577 530 T N -2.585 111.916 114.554 -0.089 0.000 2.951 530 T HA 0.010 4.359 4.350 -0.001 0.000 0.268 530 T C 1.364 175.766 174.700 -0.497 0.000 1.073 530 T CA 0.933 62.841 62.100 -0.321 0.000 1.134 530 T CB -0.558 68.039 68.868 -0.452 0.000 0.884 530 T HN 0.313 nan 8.240 nan 0.000 0.479 531 F N 0.707 120.514 119.950 -0.238 0.000 2.505 531 F HA 0.352 4.879 4.527 -0.001 0.000 0.289 531 F C 0.915 176.433 175.800 -0.470 0.000 1.101 531 F CA -0.430 57.280 58.000 -0.483 0.000 1.446 531 F CB 0.107 38.484 39.000 -1.039 0.000 1.123 531 F HN 0.247 nan 8.300 nan 0.000 0.564 532 H N -0.981 118.203 119.070 0.190 0.000 2.690 532 H HA 0.472 5.027 4.556 -0.001 0.000 0.368 532 H C -0.660 174.715 175.328 0.079 0.000 1.150 532 H CA -1.160 54.963 56.048 0.125 0.000 1.174 532 H CB 1.471 31.293 29.762 0.100 0.000 1.684 532 H HN -0.178 nan 8.280 nan 0.000 0.538 533 K N 1.280 121.781 120.400 0.168 0.000 2.109 533 K HA 0.420 4.739 4.320 -0.001 0.000 0.243 533 K C -0.054 176.638 176.600 0.152 0.000 1.006 533 K CA -0.900 55.457 56.287 0.116 0.000 0.917 533 K CB 1.120 33.661 32.500 0.068 0.000 1.081 533 K HN 0.403 nan 8.250 nan 0.000 0.468 534 R N 1.216 121.806 120.500 0.150 0.000 2.543 534 R HA 0.091 4.430 4.340 -0.001 0.000 0.277 534 R C -0.111 176.333 176.300 0.240 0.000 1.074 534 R CA 0.182 56.405 56.100 0.204 0.000 1.076 534 R CB 0.316 30.758 30.300 0.236 0.000 0.993 534 R HN 0.518 nan 8.270 nan 0.000 0.459 535 H N 1.167 120.293 119.070 0.094 0.000 2.996 535 H HA 0.279 4.834 4.556 -0.001 0.000 0.368 535 H C -1.467 173.816 175.328 -0.075 0.000 1.185 535 H CA -0.542 55.520 56.048 0.023 0.000 1.160 535 H CB 2.255 31.997 29.762 -0.033 0.000 1.820 535 H HN 0.640 nan 8.280 nan 0.000 0.547 536 E N 2.700 122.503 120.200 -0.662 0.000 2.275 536 E HA 0.247 4.597 4.350 -0.001 0.000 0.270 536 E C -1.569 174.518 176.600 -0.854 0.000 0.882 536 E CA -0.528 55.479 56.400 -0.655 0.000 0.758 536 E CB 2.334 31.785 29.700 -0.414 0.000 1.195 536 E HN 0.632 nan 8.360 nan 0.000 0.419 537 E N 2.619 122.269 120.200 -0.916 0.000 2.278 537 E HA 0.532 4.881 4.350 -0.001 0.000 0.272 537 E C -1.395 174.439 176.600 -1.277 0.000 0.890 537 E CA -0.729 55.053 56.400 -1.029 0.000 0.770 537 E CB 1.568 30.788 29.700 -0.800 0.000 1.212 537 E HN 0.571 nan 8.360 nan 0.000 0.415 538 G N 2.889 110.642 108.800 -1.746 0.000 2.452 538 G HA2 0.547 4.506 3.960 -0.001 0.000 0.324 538 G HA3 0.547 4.506 3.960 -0.001 0.000 0.324 538 G C -1.277 173.102 174.900 -0.868 0.000 1.214 538 G CA -0.306 43.879 45.100 -1.525 0.000 0.947 538 G HN 0.598 nan 8.290 nan 0.000 0.478 539 H N 0.006 118.875 119.070 -0.335 0.000 2.865 539 H HA 0.652 5.207 4.556 -0.001 0.000 0.372 539 H C -0.705 174.626 175.328 0.005 0.000 1.173 539 H CA -0.947 55.031 56.048 -0.117 0.000 1.147 539 H CB 2.820 32.520 29.762 -0.105 0.000 1.805 539 H HN 0.436 nan 8.280 nan 0.000 0.553 540 M N 3.001 122.723 119.600 0.204 0.000 2.271 540 M HA 0.381 4.861 4.480 -0.001 0.000 0.285 540 M C -2.063 174.315 176.300 0.130 0.000 1.059 540 M CA -0.606 54.789 55.300 0.159 0.000 0.940 540 M CB 1.553 34.260 32.600 0.178 0.000 1.636 540 M HN 0.436 nan 8.290 nan 0.000 0.460 541 L N 3.661 124.955 121.223 0.119 0.000 2.329 541 L HA 0.532 4.871 4.340 -0.001 0.000 0.279 541 L C -0.430 176.516 176.870 0.127 0.000 1.014 541 L CA -0.804 54.109 54.840 0.122 0.000 0.814 541 L CB 1.841 43.982 42.059 0.137 0.000 1.257 541 L HN 0.638 nan 8.230 nan 0.000 0.424 542 N N 2.030 120.794 118.700 0.107 0.000 2.696 542 N HA 0.331 5.071 4.740 -0.001 0.000 0.246 542 N C -1.446 174.103 175.510 0.065 0.000 1.057 542 N CA -0.283 52.811 53.050 0.073 0.000 0.867 542 N CB 0.723 39.243 38.487 0.054 0.000 1.141 542 N HN 0.492 nan 8.380 nan 0.000 0.517 543 C N 1.551 120.887 119.300 0.059 0.000 2.382 543 C HA 0.592 5.051 4.460 -0.001 0.000 0.327 543 C C 0.383 175.257 174.990 -0.193 0.000 1.250 543 C CA -0.780 58.263 59.018 0.042 0.000 1.707 543 C CB 0.551 28.497 27.740 0.343 0.000 2.272 543 C HN 0.638 nan 8.230 nan 0.000 0.506 544 T N 1.572 116.042 114.554 -0.141 0.000 2.907 544 T HA 0.531 4.881 4.350 -0.001 0.000 0.298 544 T C 0.118 174.595 174.700 -0.372 0.000 1.017 544 T CA -0.378 61.601 62.100 -0.202 0.000 1.118 544 T CB 0.216 69.032 68.868 -0.087 0.000 0.948 544 T HN 1.038 nan 8.240 nan 0.000 0.531 554 K N 2.078 122.610 120.400 0.221 0.000 2.425 554 K HA 0.582 4.901 4.320 -0.001 0.000 0.259 554 K C -0.876 175.788 176.600 0.106 0.000 0.978 554 K CA -0.189 56.172 56.287 0.123 0.000 0.883 554 K CB 0.836 33.377 32.500 0.068 0.000 1.110 554 K HN 0.545 nan 8.250 nan 0.000 0.436 555 C N 3.251 122.614 119.300 0.107 0.000 2.514 555 C HA 0.309 4.769 4.460 -0.001 0.000 0.392 555 C C -0.012 175.012 174.990 0.057 0.000 1.294 555 C CA -0.716 58.357 59.018 0.091 0.000 1.957 555 C CB -0.144 27.652 27.740 0.094 0.000 2.541 555 C HN 0.657 nan 8.230 nan 0.000 0.569 556 D N 3.646 124.076 120.400 0.049 0.000 2.233 556 D HA 0.374 5.014 4.640 -0.001 0.000 0.240 556 D C -2.207 174.119 176.300 0.043 0.000 1.074 556 D CA -1.172 52.849 54.000 0.036 0.000 0.838 556 D CB 1.122 41.936 40.800 0.024 0.000 1.124 556 D HN 0.311 nan 8.370 nan 0.000 0.475 557 P HA 0.031 nan 4.420 nan 0.000 0.265 557 P C -0.562 176.771 177.300 0.056 0.000 1.193 557 P CA -0.247 62.881 63.100 0.046 0.000 0.765 557 P CB 0.618 32.342 31.700 0.039 0.000 0.823 558 V N 4.059 124.016 119.914 0.072 0.000 2.318 558 V HA 0.117 4.236 4.120 -0.001 0.000 0.271 558 V C 0.595 176.753 176.094 0.106 0.000 1.030 558 V CA 0.177 62.534 62.300 0.095 0.000 0.844 558 V CB 0.811 32.705 31.823 0.118 0.000 1.015 558 V HN 0.510 nan 8.190 nan 0.000 0.460 559 D N 4.219 124.678 120.400 0.098 0.000 2.427 559 D HA 0.143 4.783 4.640 -0.001 0.000 0.224 559 D C 0.577 176.946 176.300 0.115 0.000 1.157 559 D CA 0.263 54.322 54.000 0.098 0.000 0.828 559 D CB 0.719 41.561 40.800 0.070 0.000 0.974 559 D HN 0.812 nan 8.370 nan 0.000 0.498 560 Q N -1.309 118.582 119.800 0.152 0.000 2.511 560 Q HA 0.518 4.857 4.340 -0.001 0.000 0.289 560 Q C -1.436 174.697 176.000 0.223 0.000 1.021 560 Q CA -0.788 55.121 55.803 0.178 0.000 0.785 560 Q CB 1.443 30.290 28.738 0.182 0.000 1.472 560 Q HN -0.086 nan 8.270 nan 0.000 0.411 561 c N 0.995 119.703 118.600 0.180 0.000 2.435 561 c HA 0.616 5.185 4.570 -0.001 0.000 0.333 561 c C -0.732 173.219 174.090 -0.232 0.000 1.202 561 c CA -0.444 55.969 56.329 0.140 0.000 1.830 561 c CB 1.414 44.090 42.510 0.277 0.000 2.326 561 c HN 0.860 nan 8.230 nan 0.000 0.507 562 Q N 2.012 121.581 119.800 -0.384 0.000 2.320 562 Q HA 0.196 4.535 4.340 -0.001 0.000 0.268 562 Q C -1.081 174.544 176.000 -0.625 0.000 1.023 562 Q CA -0.179 55.143 55.803 -0.802 0.000 0.744 562 Q CB 1.082 29.232 28.738 -0.980 0.000 1.246 562 Q HN 0.834 nan 8.270 nan 0.000 0.462 563 D N 2.173 122.139 120.400 -0.724 0.000 2.417 563 D HA -0.022 4.617 4.640 -0.001 0.000 0.250 563 D C 0.874 176.977 176.300 -0.328 0.000 1.166 563 D CA 0.334 53.875 54.000 -0.764 0.000 0.881 563 D CB 1.260 41.827 40.800 -0.388 0.000 1.164 563 D HN 0.747 nan 8.370 nan 0.000 0.467 564 S N 2.974 118.624 115.700 -0.083 0.000 2.447 564 S HA -0.161 4.308 4.470 -0.001 0.000 0.233 564 S C 1.150 175.840 174.600 0.151 0.000 1.006 564 S CA 0.637 58.942 58.200 0.176 0.000 0.957 564 S CB -0.060 63.360 63.200 0.368 0.000 0.773 564 S HN 0.709 nan 8.310 nan 0.000 0.507 565 E N 0.994 121.252 120.200 0.096 0.000 2.481 565 E HA 0.086 4.435 4.350 -0.001 0.000 0.198 565 E C 1.221 177.867 176.600 0.077 0.000 1.027 565 E CA 0.820 57.288 56.400 0.114 0.000 0.900 565 E CB 0.056 29.832 29.700 0.127 0.000 0.993 565 E HN 0.782 nan 8.360 nan 0.000 0.482 566 T N -4.095 110.472 114.554 0.021 0.000 3.048 566 T HA 0.334 4.684 4.350 -0.001 0.000 0.254 566 T C 1.604 176.273 174.700 -0.052 0.000 0.942 566 T CA 0.605 62.705 62.100 0.000 0.000 0.931 566 T CB 0.611 69.480 68.868 0.001 0.000 1.220 566 T HN 0.234 nan 8.240 nan 0.000 0.503 567 G N 1.755 110.486 108.800 -0.115 0.000 2.159 567 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.256 567 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.256 567 G C 0.134 174.862 174.900 -0.286 0.000 0.977 567 G CA 0.274 45.273 45.100 -0.169 0.000 0.652 567 G HN 0.885 nan 8.290 nan 0.000 0.531 568 T N 0.701 115.033 114.554 -0.371 0.000 2.897 568 T HA 0.557 4.906 4.350 -0.001 0.000 0.294 568 T C -0.097 174.079 174.700 -0.872 0.000 1.004 568 T CA -0.013 61.761 62.100 -0.544 0.000 1.106 568 T CB 1.263 69.761 68.868 -0.617 0.000 0.949 568 T HN 0.172 nan 8.240 nan 0.000 0.520 569 F N 2.342 121.864 119.950 -0.713 0.000 2.391 569 F HA 0.436 4.963 4.527 -0.000 0.000 0.359 569 F C -0.175 175.140 175.800 -0.808 0.000 1.122 569 F CA -0.651 56.995 58.000 -0.591 0.000 1.120 569 F CB 0.498 39.300 39.000 -0.330 0.000 1.142 569 F HN 0.511 nan 8.300 nan 0.000 0.483 570 Y N 1.958 122.053 120.300 -0.341 0.000 2.468 570 Y HA 0.453 5.003 4.550 -0.001 0.000 0.342 570 Y C 0.084 175.908 175.900 -0.128 0.000 1.021 570 Y CA -1.189 56.704 58.100 -0.345 0.000 1.079 570 Y CB 1.301 39.301 38.460 -0.767 0.000 1.226 570 Y HN 0.376 nan 8.280 nan 0.000 0.460 571 Q N 1.489 121.338 119.800 0.082 0.000 2.180 571 Q HA 0.430 4.769 4.340 -0.001 0.000 0.241 571 Q C -0.358 175.665 176.000 0.038 0.000 0.970 571 Q CA -0.941 54.899 55.803 0.061 0.000 0.919 571 Q CB 1.910 30.672 28.738 0.040 0.000 1.222 571 Q HN 0.669 nan 8.270 nan 0.000 0.482 572 I N 0.720 121.309 120.570 0.032 0.000 2.683 572 I HA 0.043 4.212 4.170 -0.001 0.000 0.286 572 I C 1.271 177.367 176.117 -0.036 0.000 1.175 572 I CA 1.426 62.724 61.300 -0.004 0.000 1.429 572 I CB 0.028 38.062 38.000 0.057 0.000 1.371 572 I HN 0.932 nan 8.210 nan 0.000 0.569 573 G N 3.739 112.431 108.800 -0.179 0.000 2.175 573 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.244 573 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.244 573 G C -0.143 174.733 174.900 -0.041 0.000 0.982 573 G CA -0.438 44.641 45.100 -0.036 0.000 0.641 573 G HN 0.587 nan 8.290 nan 0.000 0.527 574 D N 1.125 121.439 120.400 -0.144 0.000 2.210 574 D HA 0.624 5.264 4.640 -0.001 0.000 0.249 574 D C 0.354 176.675 176.300 0.035 0.000 1.078 574 D CA 0.266 54.284 54.000 0.031 0.000 0.875 574 D CB 1.542 42.425 40.800 0.140 0.000 1.175 574 D HN 0.228 nan 8.370 nan 0.000 0.440 575 S N 1.445 117.242 115.700 0.163 0.000 2.578 575 S HA 0.814 5.284 4.470 -0.001 0.000 0.301 575 S C -0.636 174.073 174.600 0.182 0.000 1.091 575 S CA -1.021 57.250 58.200 0.118 0.000 1.032 575 S CB 1.401 64.669 63.200 0.113 0.000 1.064 575 S HN 0.633 nan 8.310 nan 0.000 0.508 576 W N 0.015 121.181 121.300 -0.224 0.000 2.989 576 W HA 0.746 5.406 4.660 -0.001 0.000 0.344 576 W C -1.765 174.667 176.519 -0.146 0.000 1.233 576 W CA -0.828 56.369 57.345 -0.247 0.000 1.187 576 W CB 0.487 29.598 29.460 -0.581 0.000 1.443 576 W HN 0.518 nan 8.180 nan 0.000 0.573 577 E N 1.687 121.969 120.200 0.136 0.000 2.312 577 E HA 0.548 4.897 4.350 -0.001 0.000 0.267 577 E C -1.147 175.557 176.600 0.173 0.000 0.894 577 E CA -1.395 55.034 56.400 0.050 0.000 0.773 577 E CB 2.701 32.426 29.700 0.041 0.000 1.241 577 E HN 0.419 nan 8.360 nan 0.000 0.432 578 K N 1.031 121.506 120.400 0.125 0.000 2.546 578 K HA 0.336 4.656 4.320 -0.001 0.000 0.264 578 K C -1.800 174.909 176.600 0.182 0.000 0.937 578 K CA -0.795 55.612 56.287 0.201 0.000 0.833 578 K CB 1.292 33.919 32.500 0.212 0.000 1.378 578 K HN 0.524 nan 8.250 nan 0.000 0.432 579 Y N 1.799 122.198 120.300 0.164 0.000 2.402 579 Y HA 0.318 4.867 4.550 -0.001 0.000 0.332 579 Y C -0.534 175.462 175.900 0.160 0.000 0.960 579 Y CA -0.612 57.582 58.100 0.156 0.000 1.228 579 Y CB 1.857 40.374 38.460 0.094 0.000 1.120 579 Y HN 0.456 nan 8.280 nan 0.000 0.491 580 V N 1.010 121.139 119.914 0.359 0.000 2.531 580 V HA 0.376 4.496 4.120 -0.001 0.000 0.301 580 V C 0.342 176.620 176.094 0.307 0.000 1.034 580 V CA -0.853 61.606 62.300 0.265 0.000 0.865 580 V CB 1.466 33.380 31.823 0.152 0.000 0.995 580 V HN 0.970 nan 8.190 nan 0.000 0.424 581 H N 3.080 122.197 119.070 0.077 0.000 2.822 581 H HA -0.221 4.334 4.556 -0.001 0.000 0.295 581 H C 1.285 176.673 175.328 0.100 0.000 1.151 581 H CA 1.688 57.758 56.048 0.036 0.000 1.151 581 H CB -0.788 28.964 29.762 -0.016 0.000 1.343 581 H HN 2.293 nan 8.280 nan 0.000 0.382 582 G N -0.884 108.004 108.800 0.146 0.000 2.165 582 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.226 582 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.226 582 G C -0.015 174.996 174.900 0.185 0.000 1.035 582 G CA 0.402 45.595 45.100 0.155 0.000 0.744 582 G HN 1.074 nan 8.290 nan 0.000 0.501 583 V N -3.133 116.905 119.914 0.206 0.000 2.851 583 V HA 0.849 4.968 4.120 -0.001 0.000 0.307 583 V C -0.209 175.779 176.094 -0.177 0.000 1.129 583 V CA -2.008 60.291 62.300 -0.000 0.000 0.932 583 V CB 1.678 33.445 31.823 -0.093 0.000 1.024 583 V HN 0.347 nan 8.190 nan 0.000 0.426 584 R N 2.549 122.768 120.500 -0.468 0.000 2.265 584 R HA 0.688 5.027 4.340 -0.001 0.000 0.314 584 R C -1.297 174.716 176.300 -0.479 0.000 1.053 584 R CA -0.138 55.578 56.100 -0.638 0.000 0.931 584 R CB 0.238 30.150 30.300 -0.647 0.000 1.024 584 R HN 0.777 nan 8.270 nan 0.000 0.457 585 Y N 0.534 120.698 120.300 -0.226 0.000 2.485 585 Y HA 0.354 4.903 4.550 -0.001 0.000 0.345 585 Y C 0.136 175.920 175.900 -0.193 0.000 0.998 585 Y CA -0.764 57.242 58.100 -0.158 0.000 1.059 585 Y CB 2.203 40.601 38.460 -0.104 0.000 1.234 585 Y HN 0.365 nan 8.280 nan 0.000 0.461 586 Q N 2.231 122.005 119.800 -0.043 0.000 2.293 586 Q HA 0.609 4.948 4.340 -0.001 0.000 0.261 586 Q C -1.279 174.571 176.000 -0.250 0.000 0.960 586 Q CA -0.638 55.074 55.803 -0.151 0.000 0.882 586 Q CB 1.943 30.611 28.738 -0.116 0.000 1.275 586 Q HN 0.650 nan 8.270 nan 0.000 0.445 587 c N 1.648 119.911 118.600 -0.562 0.000 2.848 587 c HA 0.701 5.271 4.570 -0.001 0.000 0.317 587 c C -1.083 172.492 174.090 -0.859 0.000 1.260 587 c CA -0.812 54.952 56.329 -0.943 0.000 1.656 587 c CB 1.108 42.363 42.510 -2.091 0.000 2.174 587 c HN 0.884 nan 8.230 nan 0.000 0.479 588 Y N -0.035 119.764 120.300 -0.835 0.000 2.519 588 Y HA 0.527 5.077 4.550 -0.001 0.000 0.336 588 Y C -0.671 175.110 175.900 -0.199 0.000 1.089 588 Y CA -0.771 57.020 58.100 -0.514 0.000 1.025 588 Y CB 1.247 39.400 38.460 -0.512 0.000 1.318 588 Y HN 0.888 nan 8.280 nan 0.000 0.452 589 c N 7.150 125.343 118.600 -0.678 0.000 2.239 589 c HA 0.422 4.991 4.570 -0.001 0.000 0.323 589 c C 0.329 174.162 174.090 -0.428 0.000 1.205 589 c CA -0.273 55.943 56.329 -0.188 0.000 1.584 589 c CB -1.561 41.016 42.510 0.111 0.000 2.201 589 c HN 1.022 nan 8.230 nan 0.000 0.475 590 Y N 4.071 124.415 120.300 0.072 0.000 2.301 590 Y HA 0.261 4.810 4.550 -0.001 0.000 0.295 590 Y C 2.248 178.225 175.900 0.129 0.000 1.119 590 Y CA 1.561 59.757 58.100 0.160 0.000 1.162 590 Y CB -0.072 38.503 38.460 0.192 0.000 1.046 590 Y HN 0.927 nan 8.280 nan 0.000 0.538 591 G N 0.721 109.712 108.800 0.318 0.000 5.347 591 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.299 591 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.299 591 G C 0.472 175.481 174.900 0.182 0.000 1.492 591 G CA 0.274 45.508 45.100 0.223 0.000 0.991 591 G HN 0.304 nan 8.290 nan 0.000 0.749 592 R N 0.454 121.043 120.500 0.150 0.000 3.387 592 R HA -0.156 4.183 4.340 -0.001 0.000 0.254 592 R C 1.509 177.838 176.300 0.049 0.000 1.006 592 R CA 1.734 57.885 56.100 0.086 0.000 0.677 592 R CB -2.611 27.724 30.300 0.057 0.000 1.063 592 R HN 2.814 nan 8.270 nan 0.000 0.453 593 G N 0.676 109.515 108.800 0.064 0.000 2.205 593 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.269 593 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.269 593 G C 0.626 175.555 174.900 0.048 0.000 0.977 593 G CA 0.893 46.024 45.100 0.052 0.000 0.652 593 G HN 0.933 nan 8.290 nan 0.000 0.539 594 I N -3.981 116.616 120.570 0.046 0.000 3.833 594 I HA 0.608 4.778 4.170 -0.001 0.000 0.328 594 I C 1.370 177.553 176.117 0.109 0.000 1.554 594 I CA 0.255 61.571 61.300 0.026 0.000 1.116 594 I CB 0.369 38.297 38.000 -0.120 0.000 1.182 594 I HN 0.887 nan 8.210 nan 0.000 0.459 595 G N 1.937 110.837 108.800 0.167 0.000 2.321 595 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.287 595 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.287 595 G C 0.130 175.241 174.900 0.352 0.000 1.018 595 G CA 0.801 46.056 45.100 0.257 0.000 0.855 595 G HN 0.802 nan 8.290 nan 0.000 0.507 596 E N 0.655 121.039 120.200 0.307 0.000 2.328 596 E HA 0.315 4.665 4.350 -0.001 0.000 0.265 596 E C 0.772 177.687 176.600 0.524 0.000 1.057 596 E CA -0.630 55.989 56.400 0.365 0.000 0.916 596 E CB 0.132 30.029 29.700 0.327 0.000 0.993 596 E HN 0.499 nan 8.360 nan 0.000 0.446 597 W N 4.695 126.246 121.300 0.419 0.000 2.915 597 W HA 0.462 5.121 4.660 -0.001 0.000 0.337 597 W C -1.251 175.504 176.519 0.394 0.000 1.102 597 W CA -0.880 56.701 57.345 0.393 0.000 1.224 597 W CB 0.464 30.133 29.460 0.349 0.000 1.416 597 W HN 0.492 nan 8.180 nan 0.000 0.503 598 H N 1.040 120.280 119.070 0.283 0.000 2.731 598 H HA 0.656 5.212 4.556 -0.001 0.000 0.368 598 H C -0.838 174.482 175.328 -0.014 0.000 1.168 598 H CA -0.608 55.467 56.048 0.046 0.000 1.181 598 H CB 2.806 32.698 29.762 0.217 0.000 1.743 598 H HN 0.318 nan 8.280 nan 0.000 0.547 599 c N 1.182 119.748 118.600 -0.056 0.000 2.797 599 c HA 0.381 4.950 4.570 -0.001 0.000 0.306 599 c C -0.549 173.513 174.090 -0.046 0.000 1.207 599 c CA -0.695 55.599 56.329 -0.059 0.000 1.507 599 c CB 2.028 44.512 42.510 -0.043 0.000 2.028 599 c HN 0.756 nan 8.230 nan 0.000 0.475 600 Q N 1.123 120.990 119.800 0.111 0.000 2.379 600 Q HA 0.437 4.777 4.340 -0.001 0.000 0.278 600 Q C -2.787 173.256 176.000 0.072 0.000 1.068 600 Q CA -1.570 54.313 55.803 0.134 0.000 0.816 600 Q CB 2.972 31.761 28.738 0.085 0.000 1.387 600 Q HN 0.398 nan 8.270 nan 0.000 0.413 601 P HA -0.045 nan 4.420 nan 0.000 0.268 601 P C -0.844 176.308 177.300 -0.247 0.000 1.205 601 P CA -0.492 62.328 63.100 -0.467 0.000 0.771 601 P CB 0.409 31.869 31.700 -0.401 0.000 0.858 602 L N 3.453 124.511 121.223 -0.273 0.000 2.513 602 L HA 0.037 4.376 4.340 -0.001 0.000 0.272 602 L C 0.343 177.130 176.870 -0.139 0.000 1.187 602 L CA 0.582 55.316 54.840 -0.177 0.000 0.895 602 L CB -0.934 41.008 42.059 -0.195 0.000 1.147 602 L HN 0.443 nan 8.230 nan 0.000 0.483 603 Q N 2.431 122.175 119.800 -0.093 0.000 2.227 603 Q HA 0.436 4.775 4.340 -0.001 0.000 0.245 603 Q C -0.183 175.785 176.000 -0.053 0.000 0.926 603 Q CA -0.511 55.252 55.803 -0.066 0.000 0.895 603 Q CB 1.327 30.037 28.738 -0.048 0.000 1.230 603 Q HN 0.834 nan 8.270 nan 0.000 0.450 604 T N 0.000 114.529 114.554 -0.042 0.000 3.816 604 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 604 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 604 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 604 T HN 0.000 nan 8.240 nan 0.000 0.658