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 2bg5_1_D DATA FIRST_RESID 251 DATA SEQUENCE EGLKQLKDLP AETPDGKKVX LAANIGTPKD VASALANGAE GVGLFRTEFL DATA SEQUENCE YXDRNSLPSE EEQFEAYKEV VEKXGGRPVT IRTLDIGGDK ELPYLDXPKE DATA SEQUENCE XNPFLGYRAI RLCLDRPDIF KTQLRAILRA SAYGNVQIXY PXISSVEEVR DATA SEQUENCE KANSILEEVK AELDREGVKY DKEIKVGIXV EIPSAAVTAD ILAKEVDFFS DATA SEQUENCE IGTNDLTQYT LAVDRXNEHV KEYYQPFHPA ILRLVKXVID AAHKEGKFAA DATA SEQUENCE XCGEXAGDPL AAVILLGLGL DEFSXSATSI PEIKNIIRNV EYEKAKEIAE DATA SEQUENCE KALNXSEARE IEKXXKDVIK DIG 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 251 E HA 0.000 nan 4.350 nan 0.000 0.291 251 E C 0.000 176.592 176.600 -0.014 0.000 1.382 251 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 251 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 252 G N 0.113 108.906 108.800 -0.013 0.000 2.528 252 G HA2 0.390 4.350 3.960 -0.000 0.000 0.289 252 G HA3 0.390 4.350 3.960 -0.000 0.000 0.289 252 G C 0.704 175.595 174.900 -0.014 0.000 1.192 252 G CA -0.588 44.505 45.100 -0.012 0.000 0.921 252 G HN 0.434 nan 8.290 nan 0.000 0.512 253 L N -0.263 120.952 121.223 -0.014 0.000 2.012 253 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 253 L C 3.021 179.881 176.870 -0.016 0.000 1.073 253 L CA 1.523 56.354 54.840 -0.015 0.000 0.748 253 L CB -0.402 41.649 42.059 -0.013 0.000 0.891 253 L HN 0.579 nan 8.230 nan 0.000 0.431 254 K N -0.209 120.183 120.400 -0.014 0.000 2.009 254 K HA -0.278 4.042 4.320 -0.000 0.000 0.210 254 K C 2.193 178.783 176.600 -0.015 0.000 1.049 254 K CA 1.856 58.134 56.287 -0.014 0.000 0.929 254 K CB -0.205 32.287 32.500 -0.012 0.000 0.714 254 K HN 0.298 nan 8.250 nan 0.000 0.440 255 Q N 0.937 120.728 119.800 -0.015 0.000 2.124 255 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 255 Q C 2.041 178.029 176.000 -0.019 0.000 0.977 255 Q CA 1.086 56.880 55.803 -0.016 0.000 0.850 255 Q CB 0.022 28.751 28.738 -0.015 0.000 0.901 255 Q HN 0.286 nan 8.270 nan 0.000 0.429 256 L N 0.613 121.823 121.223 -0.021 0.000 2.141 256 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 256 L C 2.557 179.411 176.870 -0.028 0.000 1.094 256 L CA 1.161 55.986 54.840 -0.026 0.000 0.763 256 L CB -0.424 41.619 42.059 -0.027 0.000 0.908 256 L HN 0.258 nan 8.230 nan 0.000 0.437 257 K N 0.460 120.846 120.400 -0.025 0.000 2.032 257 K HA -0.255 4.065 4.320 -0.000 0.000 0.218 257 K C 1.162 177.746 176.600 -0.027 0.000 1.054 257 K CA 2.275 58.547 56.287 -0.025 0.000 0.941 257 K CB -0.056 32.431 32.500 -0.022 0.000 0.720 257 K HN 0.326 nan 8.250 nan 0.000 0.449 258 D N 0.356 120.741 120.400 -0.025 0.000 2.339 258 D HA 0.059 4.699 4.640 -0.000 0.000 0.217 258 D C 0.272 176.554 176.300 -0.028 0.000 1.050 258 D CA 0.192 54.176 54.000 -0.026 0.000 0.856 258 D CB 0.199 40.986 40.800 -0.023 0.000 0.922 258 D HN 0.221 nan 8.370 nan 0.000 0.518 259 L N 2.664 123.869 121.223 -0.030 0.000 2.395 259 L HA 0.244 4.584 4.340 -0.000 0.000 0.269 259 L C -1.961 174.885 176.870 -0.040 0.000 1.133 259 L CA -1.613 53.208 54.840 -0.032 0.000 0.812 259 L CB 0.573 42.614 42.059 -0.031 0.000 1.125 259 L HN -0.232 nan 8.230 nan 0.000 0.452 260 P HA 0.116 nan 4.420 nan 0.000 0.277 260 P C -1.047 176.215 177.300 -0.063 0.000 1.240 260 P CA -0.594 62.475 63.100 -0.052 0.000 0.798 260 P CB 1.117 32.787 31.700 -0.049 0.000 0.979 261 A N 2.046 124.818 122.820 -0.080 0.000 2.671 261 A HA 0.242 4.562 4.320 -0.000 0.000 0.306 261 A C 0.317 177.844 177.584 -0.097 0.000 1.473 261 A CA 0.042 52.016 52.037 -0.107 0.000 1.155 261 A CB -0.883 18.025 19.000 -0.153 0.000 1.123 261 A HN 0.616 nan 8.150 nan 0.000 0.545 262 E N 2.205 122.359 120.200 -0.076 0.000 2.290 262 E HA 0.395 4.745 4.350 -0.000 0.000 0.274 262 E C -0.108 176.464 176.600 -0.048 0.000 0.889 262 E CA -0.543 55.816 56.400 -0.068 0.000 0.760 262 E CB 1.488 31.153 29.700 -0.058 0.000 1.206 262 E HN 0.598 nan 8.360 nan 0.000 0.419 263 T N 1.270 115.800 114.554 -0.040 0.000 2.860 263 T HA 0.208 4.558 4.350 -0.000 0.000 0.299 263 T C -1.817 172.886 174.700 0.004 0.000 1.045 263 T CA -1.190 60.909 62.100 -0.001 0.000 1.071 263 T CB 0.957 69.851 68.868 0.043 0.000 0.985 263 T HN 0.275 nan 8.240 nan 0.000 0.537 264 P HA -0.082 nan 4.420 nan 0.000 0.218 264 P C 0.812 178.124 177.300 0.021 0.000 1.146 264 P CA 1.104 64.212 63.100 0.014 0.000 0.813 264 P CB -0.078 31.634 31.700 0.018 0.000 0.778 265 D N -2.308 118.117 120.400 0.040 0.000 2.358 265 D HA 0.167 4.807 4.640 -0.000 0.000 0.224 265 D C 1.224 177.546 176.300 0.038 0.000 1.123 265 D CA 0.117 54.147 54.000 0.050 0.000 0.833 265 D CB -0.864 39.983 40.800 0.077 0.000 0.946 265 D HN 0.195 nan 8.370 nan 0.000 0.505 266 G N 0.363 109.167 108.800 0.006 0.000 2.141 266 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.231 266 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.231 266 G C 0.144 175.001 174.900 -0.071 0.000 0.984 266 G CA 0.003 45.089 45.100 -0.022 0.000 0.660 266 G HN 0.518 nan 8.290 nan 0.000 0.525 267 K N 1.116 121.443 120.400 -0.122 0.000 2.285 267 K HA 0.574 4.894 4.320 -0.000 0.000 0.286 267 K C 0.277 176.758 176.600 -0.197 0.000 1.072 267 K CA -0.549 55.570 56.287 -0.280 0.000 0.913 267 K CB 0.557 32.640 32.500 -0.693 0.000 1.067 267 K HN 0.273 nan 8.250 nan 0.000 0.479 268 K N 3.643 123.949 120.400 -0.157 0.000 2.138 268 K HA 0.497 4.817 4.320 -0.000 0.000 0.263 268 K C -0.676 175.872 176.600 -0.087 0.000 0.965 268 K CA -0.847 55.375 56.287 -0.107 0.000 0.868 268 K CB 0.960 33.411 32.500 -0.081 0.000 1.083 268 K HN 0.477 nan 8.250 nan 0.000 0.443 272 A N 1.968 124.815 122.820 0.046 0.000 2.485 272 A HA 1.026 5.346 4.320 -0.000 0.000 0.292 272 A C -0.919 176.683 177.584 0.031 0.000 1.147 272 A CA -0.123 51.927 52.037 0.022 0.000 0.750 272 A CB 2.018 21.030 19.000 0.019 0.000 1.331 272 A HN 0.843 nan 8.150 nan 0.000 0.419 273 A N 0.617 123.443 122.820 0.010 0.000 2.325 273 A HA 0.688 5.008 4.320 -0.000 0.000 0.333 273 A C -0.655 176.940 177.584 0.019 0.000 1.155 273 A CA -0.713 51.329 52.037 0.008 0.000 0.814 273 A CB 0.432 19.418 19.000 -0.022 0.000 1.206 273 A HN 0.690 nan 8.150 nan 0.000 0.482 274 N N 1.025 119.743 118.700 0.031 0.000 2.438 274 N HA 0.579 5.319 4.740 -0.000 0.000 0.282 274 N C -0.439 175.078 175.510 0.013 0.000 1.037 274 N CA -0.131 52.947 53.050 0.048 0.000 0.942 274 N CB 1.300 39.827 38.487 0.067 0.000 1.136 274 N HN 0.733 nan 8.380 nan 0.000 0.481 275 I N -2.887 117.688 120.570 0.008 0.000 3.042 275 I HA 0.783 4.953 4.170 -0.000 0.000 0.310 275 I C 0.450 176.589 176.117 0.038 0.000 1.117 275 I CA -0.929 60.334 61.300 -0.061 0.000 1.003 275 I CB 2.379 40.229 38.000 -0.250 0.000 1.228 275 I HN 0.416 nan 8.210 nan 0.000 0.443 276 G N 1.052 109.839 108.800 -0.022 0.000 2.958 276 G HA2 0.343 4.303 3.960 -0.000 0.000 0.225 276 G HA3 0.343 4.303 3.960 -0.000 0.000 0.225 276 G C 0.121 174.923 174.900 -0.162 0.000 1.036 276 G CA 0.582 45.724 45.100 0.070 0.000 0.880 276 G HN 0.802 nan 8.290 nan 0.000 0.557 277 T N -0.996 113.338 114.554 -0.366 0.000 2.886 277 T HA 0.460 4.810 4.350 -0.000 0.000 0.330 277 T C -2.406 172.018 174.700 -0.460 0.000 1.488 277 T CA -0.691 60.977 62.100 -0.720 0.000 1.054 277 T CB 1.921 70.477 68.868 -0.519 0.000 1.348 277 T HN -0.169 nan 8.240 nan 0.000 0.489 278 P HA -0.088 nan 4.420 nan 0.000 0.216 278 P C 1.317 178.500 177.300 -0.195 0.000 1.150 278 P CA 0.985 63.946 63.100 -0.233 0.000 0.843 278 P CB 0.166 31.829 31.700 -0.063 0.000 0.787 279 K N -0.416 119.887 120.400 -0.162 0.000 2.293 279 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 279 K C 1.126 177.652 176.600 -0.123 0.000 1.045 279 K CA 1.218 57.434 56.287 -0.118 0.000 0.933 279 K CB -1.078 31.364 32.500 -0.097 0.000 0.736 279 K HN 0.290 nan 8.250 nan 0.000 0.463 280 D N 0.273 120.573 120.400 -0.165 0.000 2.347 280 D HA -0.047 4.593 4.640 -0.000 0.000 0.215 280 D C 1.799 178.017 176.300 -0.136 0.000 0.976 280 D CA 0.239 54.153 54.000 -0.143 0.000 0.884 280 D CB 0.068 40.771 40.800 -0.161 0.000 0.915 280 D HN -0.095 nan 8.370 nan 0.000 0.526 281 V N 1.395 121.217 119.914 -0.154 0.000 2.343 281 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 281 V C 2.584 178.626 176.094 -0.087 0.000 1.051 281 V CA 1.719 63.940 62.300 -0.131 0.000 1.036 281 V CB -0.719 31.024 31.823 -0.133 0.000 0.654 281 V HN 0.189 nan 8.190 nan 0.000 0.451 282 A N -0.487 122.288 122.820 -0.075 0.000 1.873 282 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 282 A C 2.578 180.133 177.584 -0.049 0.000 1.193 282 A CA 2.583 54.587 52.037 -0.055 0.000 0.629 282 A CB -0.983 17.988 19.000 -0.047 0.000 0.826 282 A HN 0.489 nan 8.150 nan 0.000 0.447 283 S N -0.751 114.919 115.700 -0.051 0.000 2.382 283 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 283 S C 2.168 176.744 174.600 -0.041 0.000 1.027 283 S CA 1.508 59.683 58.200 -0.041 0.000 0.991 283 S CB -0.543 62.634 63.200 -0.038 0.000 0.823 283 S HN 0.856 nan 8.310 nan 0.000 0.469 284 A N 1.787 124.576 122.820 -0.051 0.000 1.873 284 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 284 A C 2.206 179.766 177.584 -0.040 0.000 1.193 284 A CA 1.747 53.756 52.037 -0.047 0.000 0.629 284 A CB -1.009 17.953 19.000 -0.063 0.000 0.826 284 A HN 0.579 nan 8.150 nan 0.000 0.447 285 L N -0.899 120.298 121.223 -0.044 0.000 2.046 285 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 285 L C 3.106 179.958 176.870 -0.031 0.000 1.077 285 L CA 1.063 55.881 54.840 -0.037 0.000 0.747 285 L CB -0.673 41.363 42.059 -0.038 0.000 0.896 285 L HN 0.465 nan 8.230 nan 0.000 0.432 286 A N 0.040 122.842 122.820 -0.031 0.000 1.978 286 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 286 A C 1.883 179.453 177.584 -0.024 0.000 1.170 286 A CA 1.807 53.828 52.037 -0.026 0.000 0.636 286 A CB -0.505 18.480 19.000 -0.025 0.000 0.810 286 A HN 0.494 nan 8.150 nan 0.000 0.448 287 N N -0.951 117.734 118.700 -0.025 0.000 2.336 287 N HA 0.145 4.885 4.740 -0.000 0.000 0.189 287 N C 0.944 176.439 175.510 -0.026 0.000 1.113 287 N CA 0.885 53.921 53.050 -0.023 0.000 0.858 287 N CB 0.416 38.891 38.487 -0.020 0.000 0.970 287 N HN 0.641 nan 8.380 nan 0.000 0.471 288 G N 0.846 109.629 108.800 -0.028 0.000 2.137 288 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.237 288 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.237 288 G C 0.265 175.146 174.900 -0.032 0.000 1.002 288 G CA 0.117 45.199 45.100 -0.030 0.000 0.702 288 G HN 0.533 nan 8.290 nan 0.000 0.515 289 A N -0.292 122.510 122.820 -0.030 0.000 2.540 289 A HA 0.509 4.829 4.320 -0.000 0.000 0.239 289 A C 1.026 178.590 177.584 -0.033 0.000 1.061 289 A CA 1.156 53.176 52.037 -0.029 0.000 0.758 289 A CB 0.176 19.157 19.000 -0.031 0.000 0.991 289 A HN 0.593 nan 8.150 nan 0.000 0.502 290 E N 1.193 121.373 120.200 -0.034 0.000 2.481 290 E HA 0.362 4.712 4.350 -0.000 0.000 0.198 290 E C 0.706 177.278 176.600 -0.047 0.000 1.027 290 E CA 0.467 56.842 56.400 -0.042 0.000 0.900 290 E CB 0.446 30.118 29.700 -0.047 0.000 0.993 290 E HN 0.931 nan 8.360 nan 0.000 0.482 291 G N -0.159 108.617 108.800 -0.041 0.000 2.320 291 G HA2 0.233 4.193 3.960 -0.000 0.000 0.296 291 G HA3 0.233 4.193 3.960 -0.000 0.000 0.296 291 G C -1.733 173.150 174.900 -0.030 0.000 1.306 291 G CA -0.786 44.289 45.100 -0.042 0.000 0.836 291 G HN -0.062 nan 8.290 nan 0.000 0.517 292 V N 1.174 121.076 119.914 -0.021 0.000 2.350 292 V HA 0.572 4.692 4.120 -0.000 0.000 0.285 292 V C 1.210 177.321 176.094 0.029 0.000 1.014 292 V CA 0.531 62.828 62.300 -0.005 0.000 0.831 292 V CB 1.206 33.013 31.823 -0.026 0.000 1.000 292 V HN 1.372 nan 8.190 nan 0.000 0.433 293 G N 4.418 113.245 108.800 0.046 0.000 2.712 293 G HA2 0.185 4.145 3.960 -0.000 0.000 0.212 293 G HA3 0.185 4.145 3.960 -0.000 0.000 0.212 293 G C 0.045 175.016 174.900 0.119 0.000 1.142 293 G CA 0.435 45.578 45.100 0.072 0.000 0.789 293 G HN 0.521 nan 8.290 nan 0.000 0.535 294 L N -0.765 120.536 121.223 0.130 0.000 2.639 294 L HA 0.517 4.857 4.340 -0.000 0.000 0.264 294 L C -2.044 174.968 176.870 0.237 0.000 0.948 294 L CA -1.320 53.626 54.840 0.178 0.000 0.912 294 L CB 1.471 43.624 42.059 0.156 0.000 1.294 294 L HN 0.073 nan 8.230 nan 0.000 0.412 295 F N 5.878 125.878 119.950 0.084 0.000 2.308 295 F HA 0.546 5.073 4.527 -0.000 0.000 0.370 295 F C 0.314 176.205 175.800 0.152 0.000 1.100 295 F CA -0.972 57.090 58.000 0.103 0.000 1.108 295 F CB 0.561 39.619 39.000 0.096 0.000 1.293 295 F HN 0.531 nan 8.300 nan 0.000 0.478 296 R N 2.680 123.481 120.500 0.501 0.000 2.491 296 R HA 0.126 4.466 4.340 -0.000 0.000 0.283 296 R C 0.955 177.492 176.300 0.394 0.000 1.072 296 R CA 0.318 56.620 56.100 0.336 0.000 1.048 296 R CB 0.807 31.278 30.300 0.284 0.000 0.983 296 R HN 0.662 nan 8.270 nan 0.000 0.450 297 T N -2.224 112.492 114.554 0.270 0.000 3.044 297 T HA 0.086 4.436 4.350 -0.000 0.000 0.260 297 T C 0.859 175.754 174.700 0.324 0.000 1.019 297 T CA -0.315 61.958 62.100 0.288 0.000 0.921 297 T CB 0.256 69.220 68.868 0.160 0.000 1.053 297 T HN 0.399 nan 8.240 nan 0.000 0.533 298 E N 1.924 122.320 120.200 0.326 0.000 2.209 298 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 298 E C 1.380 178.174 176.600 0.323 0.000 0.993 298 E CA 1.279 57.850 56.400 0.286 0.000 0.819 298 E CB -0.873 28.947 29.700 0.200 0.000 0.745 298 E HN 0.894 nan 8.360 nan 0.000 0.477 299 F N -0.685 119.393 119.950 0.215 0.000 2.307 299 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 299 F C 1.562 177.444 175.800 0.138 0.000 1.076 299 F CA 0.681 58.782 58.000 0.167 0.000 1.383 299 F CB -0.442 38.651 39.000 0.155 0.000 1.055 299 F HN -0.064 nan 8.300 nan 0.000 0.526 300 L N -1.318 119.499 121.223 -0.676 0.000 2.395 300 L HA 0.036 4.376 4.340 -0.000 0.000 0.218 300 L C 0.177 176.787 176.870 -0.433 0.000 1.130 300 L CA 0.303 54.715 54.840 -0.713 0.000 0.826 300 L CB -0.403 41.116 42.059 -0.899 0.000 0.941 300 L HN 0.169 nan 8.230 nan 0.000 0.451 304 R N -0.820 119.755 120.500 0.126 0.000 2.733 304 R HA 0.533 4.873 4.340 -0.000 0.000 0.272 304 R C -0.023 176.269 176.300 -0.013 0.000 1.029 304 R CA -0.834 55.273 56.100 0.012 0.000 0.888 304 R CB 0.354 30.606 30.300 -0.079 0.000 1.251 304 R HN -0.151 nan 8.270 nan 0.000 0.464 305 N N -0.324 118.290 118.700 -0.144 0.000 2.205 305 N HA 0.078 4.818 4.740 -0.000 0.000 0.201 305 N C -0.955 174.325 175.510 -0.384 0.000 1.128 305 N CA 0.179 53.153 53.050 -0.126 0.000 0.867 305 N CB 0.543 39.008 38.487 -0.036 0.000 0.996 305 N HN 0.673 nan 8.380 nan 0.000 0.503 306 S N -1.071 114.153 115.700 -0.793 0.000 2.615 306 S HA 0.504 4.974 4.470 -0.000 0.000 0.269 306 S C -0.660 173.385 174.600 -0.925 0.000 1.161 306 S CA -1.067 56.662 58.200 -0.785 0.000 0.817 306 S CB 1.054 64.071 63.200 -0.306 0.000 1.131 306 S HN 0.033 nan 8.310 nan 0.000 0.467 307 L N 2.295 123.241 121.223 -0.462 0.000 2.461 307 L HA 0.366 4.706 4.340 -0.000 0.000 0.272 307 L C -1.867 174.851 176.870 -0.253 0.000 1.197 307 L CA -1.491 53.239 54.840 -0.184 0.000 0.836 307 L CB 0.213 42.302 42.059 0.051 0.000 1.105 307 L HN 0.541 nan 8.230 nan 0.000 0.477 308 P HA 0.078 nan 4.420 nan 0.000 0.276 308 P C -0.648 176.515 177.300 -0.228 0.000 1.230 308 P CA -0.482 62.410 63.100 -0.346 0.000 0.776 308 P CB 1.052 32.416 31.700 -0.559 0.000 0.888 309 S N 1.186 116.787 115.700 -0.166 0.000 2.589 309 S HA 0.006 4.476 4.470 -0.000 0.000 0.265 309 S C 1.338 175.885 174.600 -0.089 0.000 1.342 309 S CA -0.346 57.794 58.200 -0.101 0.000 1.005 309 S CB 0.762 63.913 63.200 -0.080 0.000 0.909 309 S HN 0.621 nan 8.310 nan 0.000 0.555 310 E N 0.580 120.754 120.200 -0.043 0.000 2.085 310 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 310 E C 1.521 178.128 176.600 0.012 0.000 0.994 310 E CA 1.391 57.785 56.400 -0.010 0.000 0.801 310 E CB -0.082 29.614 29.700 -0.006 0.000 0.743 310 E HN 0.718 nan 8.360 nan 0.000 0.453 311 E N 0.601 120.803 120.200 0.003 0.000 2.051 311 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 311 E C 1.927 178.544 176.600 0.028 0.000 0.991 311 E CA 1.015 57.449 56.400 0.057 0.000 0.799 311 E CB -0.292 29.425 29.700 0.028 0.000 0.748 311 E HN 0.444 nan 8.360 nan 0.000 0.449 312 E N 0.795 120.957 120.200 -0.063 0.000 2.058 312 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 312 E C 2.084 178.549 176.600 -0.223 0.000 0.997 312 E CA 1.252 57.577 56.400 -0.125 0.000 0.801 312 E CB 0.101 29.703 29.700 -0.163 0.000 0.746 312 E HN 0.273 nan 8.360 nan 0.000 0.450 313 Q N -0.551 119.072 119.800 -0.295 0.000 2.079 313 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 313 Q C 2.114 177.663 176.000 -0.752 0.000 0.974 313 Q CA 1.330 56.761 55.803 -0.619 0.000 0.840 313 Q CB -0.269 28.192 28.738 -0.462 0.000 0.898 313 Q HN 0.339 nan 8.270 nan 0.000 0.430 314 F N 2.365 122.095 119.950 -0.368 0.000 2.095 314 F HA -0.213 4.314 4.527 0.000 0.000 0.298 314 F C 1.998 177.713 175.800 -0.142 0.000 1.104 314 F CA 1.460 59.365 58.000 -0.158 0.000 1.232 314 F CB -0.034 38.938 39.000 -0.047 0.000 0.987 314 F HN -0.032 nan 8.300 nan 0.000 0.475 315 E N 0.632 120.632 120.200 -0.335 0.000 2.110 315 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 315 E C 2.423 178.849 176.600 -0.290 0.000 0.988 315 E CA 1.138 57.308 56.400 -0.384 0.000 0.804 315 E CB -0.817 28.801 29.700 -0.138 0.000 0.745 315 E HN 0.524 nan 8.360 nan 0.000 0.458 316 A N 0.738 123.425 122.820 -0.221 0.000 1.873 316 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 316 A C 1.979 179.657 177.584 0.156 0.000 1.186 316 A CA 1.093 53.132 52.037 0.003 0.000 0.616 316 A CB -0.725 18.343 19.000 0.113 0.000 0.823 316 A HN 0.172 nan 8.150 nan 0.000 0.442 317 Y N 0.233 120.583 120.300 0.083 0.000 2.200 317 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 317 Y C 2.314 178.213 175.900 -0.002 0.000 1.137 317 Y CA 1.119 59.304 58.100 0.142 0.000 1.163 317 Y CB -0.866 37.630 38.460 0.060 0.000 0.988 317 Y HN 0.399 nan 8.280 nan 0.000 0.518 318 K N 0.856 121.160 120.400 -0.161 0.000 2.032 318 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 318 K C 2.164 178.649 176.600 -0.191 0.000 1.048 318 K CA 1.893 57.964 56.287 -0.360 0.000 0.927 318 K CB -0.204 31.713 32.500 -0.972 0.000 0.712 318 K HN 0.428 nan 8.250 nan 0.000 0.441 319 E N 0.086 120.194 120.200 -0.155 0.000 2.058 319 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 319 E C 1.789 178.370 176.600 -0.032 0.000 0.997 319 E CA 1.707 58.056 56.400 -0.085 0.000 0.801 319 E CB 0.007 29.672 29.700 -0.059 0.000 0.746 319 E HN 0.190 nan 8.360 nan 0.000 0.450 320 V N 0.416 120.344 119.914 0.025 0.000 2.427 320 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 320 V C 2.395 178.498 176.094 0.016 0.000 1.051 320 V CA 1.293 63.584 62.300 -0.015 0.000 1.048 320 V CB -0.040 31.752 31.823 -0.052 0.000 0.666 320 V HN 0.235 nan 8.190 nan 0.000 0.456 321 V N -0.206 119.753 119.914 0.075 0.000 2.358 321 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 321 V C 2.425 178.557 176.094 0.063 0.000 1.047 321 V CA 2.041 64.393 62.300 0.087 0.000 1.035 321 V CB -0.488 31.417 31.823 0.137 0.000 0.658 321 V HN 0.607 nan 8.190 nan 0.000 0.452 322 E N -0.312 119.914 120.200 0.042 0.000 2.047 322 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 322 E C 1.260 177.871 176.600 0.017 0.000 0.987 322 E CA 0.727 57.152 56.400 0.042 0.000 0.799 322 E CB 0.028 29.735 29.700 0.011 0.000 0.752 322 E HN 0.377 nan 8.360 nan 0.000 0.449 326 G N 0.182 108.992 108.800 0.017 0.000 2.253 326 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 326 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 326 G C 0.679 175.577 174.900 -0.004 0.000 0.998 326 G CA 0.383 45.489 45.100 0.010 0.000 0.621 326 G HN 0.797 nan 8.290 nan 0.000 0.524 327 R N 1.884 122.377 120.500 -0.011 0.000 2.643 327 R HA 0.410 4.750 4.340 -0.000 0.000 0.270 327 R C -2.082 174.204 176.300 -0.024 0.000 1.061 327 R CA -0.931 55.153 56.100 -0.027 0.000 1.107 327 R CB 0.314 30.595 30.300 -0.031 0.000 0.999 327 R HN 0.213 nan 8.270 nan 0.000 0.460 328 P HA 0.015 nan 4.420 nan 0.000 0.271 328 P C -0.782 176.505 177.300 -0.022 0.000 1.216 328 P CA 0.019 63.093 63.100 -0.043 0.000 0.771 328 P CB 0.857 32.496 31.700 -0.102 0.000 0.864 329 V N 3.929 123.852 119.914 0.014 0.000 2.376 329 V HA 0.212 4.332 4.120 -0.000 0.000 0.287 329 V C 0.366 176.507 176.094 0.077 0.000 1.015 329 V CA -0.254 62.080 62.300 0.056 0.000 0.834 329 V CB 1.495 33.378 31.823 0.100 0.000 1.001 329 V HN 0.484 nan 8.190 nan 0.000 0.428 330 T N 6.800 121.404 114.554 0.082 0.000 2.762 330 T HA 0.547 4.897 4.350 -0.000 0.000 0.303 330 T C 0.023 174.817 174.700 0.157 0.000 0.977 330 T CA 0.030 62.187 62.100 0.095 0.000 0.961 330 T CB 0.139 69.049 68.868 0.070 0.000 0.944 330 T HN 0.389 nan 8.240 nan 0.000 0.481 331 I N 3.423 124.052 120.570 0.098 0.000 2.315 331 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 331 I C 0.749 176.871 176.117 0.008 0.000 1.006 331 I CA -0.724 60.583 61.300 0.011 0.000 1.265 331 I CB 0.966 38.832 38.000 -0.222 0.000 1.387 331 I HN 0.306 nan 8.210 nan 0.000 0.475 332 R N 5.152 125.681 120.500 0.049 0.000 2.265 332 R HA 0.284 4.624 4.340 -0.000 0.000 0.314 332 R C 0.187 176.518 176.300 0.052 0.000 1.053 332 R CA -0.393 55.750 56.100 0.072 0.000 0.931 332 R CB 0.934 31.302 30.300 0.113 0.000 1.024 332 R HN 0.795 nan 8.270 nan 0.000 0.457 333 T N 1.604 116.220 114.554 0.103 0.000 2.748 333 T HA 0.049 4.399 4.350 -0.000 0.000 0.304 333 T C 0.545 175.285 174.700 0.066 0.000 1.041 333 T CA -0.874 61.317 62.100 0.152 0.000 1.033 333 T CB 0.469 69.559 68.868 0.370 0.000 0.995 333 T HN 0.467 nan 8.240 nan 0.000 0.536 334 L N 1.541 122.765 121.223 0.001 0.000 2.640 334 L HA 0.139 4.479 4.340 -0.000 0.000 0.280 334 L C 0.209 176.988 176.870 -0.153 0.000 1.229 334 L CA 0.791 55.511 54.840 -0.200 0.000 0.919 334 L CB -0.359 41.428 42.059 -0.452 0.000 1.168 334 L HN 0.840 nan 8.230 nan 0.000 0.496 335 D N 5.195 125.530 120.400 -0.108 0.000 2.861 335 D HA 0.351 4.991 4.640 -0.000 0.000 0.357 335 D C -0.747 175.530 176.300 -0.039 0.000 1.250 335 D CA -0.152 53.816 54.000 -0.054 0.000 0.802 335 D CB -0.181 40.631 40.800 0.019 0.000 1.141 335 D HN 0.460 nan 8.370 nan 0.000 0.489 336 I N -2.864 117.651 120.570 -0.092 0.000 3.334 336 I HA 0.975 5.145 4.170 -0.000 0.000 0.316 336 I C -0.153 175.913 176.117 -0.086 0.000 1.251 336 I CA -0.886 60.386 61.300 -0.047 0.000 0.929 336 I CB 1.980 39.966 38.000 -0.024 0.000 1.317 336 I HN -0.044 nan 8.210 nan 0.000 0.479 337 G N -0.340 108.439 108.800 -0.035 0.000 2.782 337 G HA2 0.487 4.447 3.960 -0.000 0.000 0.304 337 G HA3 0.487 4.447 3.960 -0.000 0.000 0.304 337 G C 0.434 175.336 174.900 0.004 0.000 1.315 337 G CA -0.321 44.758 45.100 -0.035 0.000 0.791 337 G HN 1.216 nan 8.290 nan 0.000 0.519 338 G N 0.140 108.956 108.800 0.027 0.000 2.681 338 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.224 338 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.224 338 G C 1.102 176.018 174.900 0.026 0.000 1.100 338 G CA 2.302 47.416 45.100 0.023 0.000 0.743 338 G HN 0.666 nan 8.290 nan 0.000 0.612 339 D N 1.002 121.429 120.400 0.045 0.000 2.349 339 D HA -0.075 4.565 4.640 -0.000 0.000 0.215 339 D C 1.538 177.856 176.300 0.031 0.000 1.075 339 D CA 1.096 55.125 54.000 0.049 0.000 0.934 339 D CB -0.309 40.538 40.800 0.078 0.000 1.234 339 D HN 0.161 nan 8.370 nan 0.000 0.492 340 K N 0.627 121.047 120.400 0.033 0.000 2.143 340 K HA 0.266 4.586 4.320 -0.000 0.000 0.239 340 K C 0.078 176.689 176.600 0.019 0.000 1.048 340 K CA 0.149 56.454 56.287 0.031 0.000 0.867 340 K CB 0.209 32.735 32.500 0.044 0.000 1.088 340 K HN 0.187 nan 8.250 nan 0.000 0.510 341 E N 0.681 120.895 120.200 0.022 0.000 2.199 341 E HA 0.305 4.655 4.350 -0.000 0.000 0.269 341 E C -0.605 175.964 176.600 -0.051 0.000 0.899 341 E CA -0.428 55.969 56.400 -0.006 0.000 0.772 341 E CB 1.268 30.967 29.700 -0.001 0.000 1.155 341 E HN 0.223 nan 8.360 nan 0.000 0.408 342 L N 4.235 125.367 121.223 -0.152 0.000 2.784 342 L HA 0.228 4.568 4.340 -0.000 0.000 0.241 342 L C -1.670 174.938 176.870 -0.438 0.000 1.352 342 L CA -1.354 53.228 54.840 -0.429 0.000 0.911 342 L CB 0.564 42.398 42.059 -0.376 0.000 1.227 342 L HN 0.315 nan 8.230 nan 0.000 0.501 343 P HA -0.236 nan 4.420 nan 0.000 0.217 343 P C 1.194 178.465 177.300 -0.048 0.000 1.148 343 P CA 1.516 64.571 63.100 -0.075 0.000 0.828 343 P CB -0.083 31.637 31.700 0.034 0.000 0.783 344 Y N -2.095 118.231 120.300 0.043 0.000 2.632 344 Y HA 0.183 4.733 4.550 -0.000 0.000 0.301 344 Y C 1.611 177.539 175.900 0.046 0.000 1.172 344 Y CA 0.064 58.188 58.100 0.040 0.000 1.328 344 Y CB -1.274 37.209 38.460 0.038 0.000 1.016 344 Y HN -0.223 nan 8.280 nan 0.000 0.529 345 L N 0.313 121.416 121.223 -0.199 0.000 2.556 345 L HA 0.203 4.543 4.340 -0.000 0.000 0.226 345 L C 0.164 177.021 176.870 -0.020 0.000 1.089 345 L CA 0.267 55.064 54.840 -0.072 0.000 0.864 345 L CB -0.690 41.285 42.059 -0.141 0.000 1.067 345 L HN 0.300 nan 8.230 nan 0.000 0.477 349 K N 1.331 121.717 120.400 -0.024 0.000 2.218 349 K HA 0.521 4.841 4.320 -0.000 0.000 0.276 349 K C 0.164 176.761 176.600 -0.005 0.000 1.022 349 K CA -0.323 55.959 56.287 -0.008 0.000 0.946 349 K CB 1.322 33.816 32.500 -0.009 0.000 1.000 349 K HN 0.380 nan 8.250 nan 0.000 0.468 353 P HA -0.102 nan 4.420 nan 0.000 0.218 353 P C 1.433 178.850 177.300 0.195 0.000 1.149 353 P CA 0.666 63.844 63.100 0.129 0.000 0.817 353 P CB 0.161 31.927 31.700 0.111 0.000 0.785 354 F N 0.449 120.438 119.950 0.065 0.000 2.451 354 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 354 F C 1.660 177.577 175.800 0.196 0.000 1.101 354 F CA 1.021 59.088 58.000 0.112 0.000 1.436 354 F CB -0.419 38.625 39.000 0.073 0.000 1.074 354 F HN -0.223 nan 8.300 nan 0.000 0.553 355 L N -0.948 120.358 121.223 0.139 0.000 2.965 355 L HA 0.357 4.697 4.340 -0.000 0.000 0.254 355 L C 1.064 177.928 176.870 -0.010 0.000 1.220 355 L CA -0.113 54.736 54.840 0.016 0.000 1.023 355 L CB -0.281 41.811 42.059 0.055 0.000 1.355 355 L HN 0.079 nan 8.230 nan 0.000 0.545 356 G N -1.426 107.385 108.800 0.017 0.000 3.039 356 G HA2 0.110 4.070 3.960 -0.000 0.000 0.159 356 G HA3 0.110 4.070 3.960 -0.000 0.000 0.159 356 G C -1.405 173.530 174.900 0.059 0.000 1.284 356 G CA -0.375 44.753 45.100 0.047 0.000 0.996 356 G HN -0.037 nan 8.290 nan 0.000 0.592 357 Y N 2.441 122.711 120.300 -0.049 0.000 2.616 357 Y HA 0.478 5.028 4.550 -0.000 0.000 0.350 357 Y C 0.799 176.657 175.900 -0.070 0.000 1.119 357 Y CA -0.613 57.447 58.100 -0.066 0.000 1.467 357 Y CB -0.600 37.826 38.460 -0.057 0.000 1.287 357 Y HN 0.470 nan 8.280 nan 0.000 0.504 358 R N 3.611 123.965 120.500 -0.243 0.000 2.710 358 R HA 0.821 5.161 4.340 -0.000 0.000 0.270 358 R C -0.075 176.067 176.300 -0.263 0.000 1.021 358 R CA -0.389 55.579 56.100 -0.219 0.000 0.889 358 R CB 0.763 31.011 30.300 -0.087 0.000 1.243 358 R HN 0.686 nan 8.270 nan 0.000 0.464 359 A N 1.217 123.892 122.820 -0.242 0.000 5.382 359 A HA -0.345 3.975 4.320 -0.000 0.000 0.307 359 A C 1.072 178.466 177.584 -0.316 0.000 1.937 359 A CA 1.120 53.020 52.037 -0.228 0.000 0.715 359 A CB -1.804 17.107 19.000 -0.148 0.000 1.293 359 A HN 0.961 nan 8.150 nan 0.000 0.374 360 I N 1.317 121.712 120.570 -0.293 0.000 2.567 360 I HA -0.160 4.010 4.170 -0.000 0.000 0.257 360 I C 2.452 178.314 176.117 -0.426 0.000 1.184 360 I CA 2.369 63.426 61.300 -0.404 0.000 1.451 360 I CB -0.452 37.361 38.000 -0.311 0.000 1.089 360 I HN 0.504 nan 8.210 nan 0.000 0.441 361 R N -0.671 119.612 120.500 -0.362 0.000 2.090 361 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 361 R C 2.117 178.105 176.300 -0.520 0.000 1.110 361 R CA 1.432 57.318 56.100 -0.356 0.000 0.973 361 R CB -0.647 29.488 30.300 -0.276 0.000 0.869 361 R HN 0.316 nan 8.270 nan 0.000 0.440 362 L N 0.693 121.505 121.223 -0.686 0.000 2.027 362 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 362 L C 1.987 178.592 176.870 -0.442 0.000 1.074 362 L CA 1.597 55.961 54.840 -0.794 0.000 0.745 362 L CB -0.668 41.004 42.059 -0.645 0.000 0.898 362 L HN 0.144 nan 8.230 nan 0.000 0.433 363 C N -0.365 118.650 119.300 -0.476 0.000 2.413 363 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 363 C C 2.803 177.532 174.990 -0.434 0.000 1.265 363 C CA 1.008 59.700 59.018 -0.544 0.000 1.752 363 C CB -1.163 25.894 27.740 -1.139 0.000 1.998 363 C HN 0.596 nan 8.230 nan 0.000 0.489 364 L N 0.249 121.225 121.223 -0.413 0.000 2.156 364 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 364 L C 2.136 178.945 176.870 -0.102 0.000 1.095 364 L CA 1.679 56.381 54.840 -0.231 0.000 0.770 364 L CB -0.551 41.371 42.059 -0.227 0.000 0.914 364 L HN 0.313 nan 8.230 nan 0.000 0.439 365 D N -0.490 119.852 120.400 -0.097 0.000 2.323 365 D HA -0.065 4.575 4.640 -0.000 0.000 0.209 365 D C 0.867 177.189 176.300 0.037 0.000 0.973 365 D CA 0.506 54.515 54.000 0.015 0.000 0.874 365 D CB 0.434 41.321 40.800 0.145 0.000 0.930 365 D HN -0.117 nan 8.370 nan 0.000 0.521 366 R N 0.260 120.759 120.500 -0.001 0.000 2.724 366 R HA 0.225 4.565 4.340 -0.000 0.000 0.284 366 R C -2.107 174.233 176.300 0.066 0.000 1.481 366 R CA -1.600 54.524 56.100 0.040 0.000 1.652 366 R CB 1.003 31.330 30.300 0.045 0.000 1.175 366 R HN 0.157 nan 8.270 nan 0.000 0.613 367 P HA -0.161 nan 4.420 nan 0.000 0.222 367 P C 0.929 178.315 177.300 0.144 0.000 1.147 367 P CA 1.041 64.231 63.100 0.151 0.000 0.790 367 P CB 0.254 32.020 31.700 0.110 0.000 0.780 368 D N 0.223 120.685 120.400 0.103 0.000 2.123 368 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 368 D C 1.905 178.279 176.300 0.123 0.000 0.992 368 D CA 1.172 55.227 54.000 0.092 0.000 0.833 368 D CB -0.979 39.865 40.800 0.074 0.000 0.954 368 D HN 0.204 nan 8.370 nan 0.000 0.455 369 I N -0.317 120.343 120.570 0.151 0.000 2.142 369 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 369 I C 2.529 178.806 176.117 0.267 0.000 1.078 369 I CA 0.831 62.248 61.300 0.196 0.000 1.343 369 I CB -0.370 37.735 38.000 0.175 0.000 1.046 369 I HN -0.128 nan 8.210 nan 0.000 0.405 370 F N 2.242 122.221 119.950 0.049 0.000 2.095 370 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 370 F C 2.435 178.267 175.800 0.053 0.000 1.104 370 F CA 1.679 59.703 58.000 0.039 0.000 1.232 370 F CB -0.562 38.433 39.000 -0.008 0.000 0.987 370 F HN -0.073 nan 8.300 nan 0.000 0.475 371 K N -0.879 119.562 120.400 0.068 0.000 2.103 371 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 371 K C 1.947 178.541 176.600 -0.010 0.000 1.048 371 K CA 1.982 58.238 56.287 -0.052 0.000 0.930 371 K CB -0.586 31.904 32.500 -0.018 0.000 0.716 371 K HN 0.229 nan 8.250 nan 0.000 0.444 372 T N 1.090 115.679 114.554 0.059 0.000 2.746 372 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 372 T C 1.909 176.666 174.700 0.095 0.000 1.039 372 T CA 1.462 63.600 62.100 0.064 0.000 1.142 372 T CB -0.112 68.802 68.868 0.077 0.000 0.866 372 T HN 0.346 nan 8.240 nan 0.000 0.444 373 Q N 0.305 120.196 119.800 0.151 0.000 2.049 373 Q HA 0.005 4.345 4.340 -0.000 0.000 0.198 373 Q C 2.298 178.371 176.000 0.122 0.000 0.971 373 Q CA 1.009 56.945 55.803 0.221 0.000 0.833 373 Q CB -0.259 28.668 28.738 0.314 0.000 0.896 373 Q HN 0.472 nan 8.270 nan 0.000 0.434 374 L N 0.159 121.357 121.223 -0.042 0.000 2.079 374 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 374 L C 2.703 179.539 176.870 -0.057 0.000 1.081 374 L CA 1.355 56.112 54.840 -0.138 0.000 0.752 374 L CB -0.450 41.395 42.059 -0.355 0.000 0.896 374 L HN 0.233 nan 8.230 nan 0.000 0.433 375 R N -0.148 120.336 120.500 -0.028 0.000 2.075 375 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 375 R C 2.460 178.808 176.300 0.081 0.000 1.126 375 R CA 1.352 57.446 56.100 -0.010 0.000 0.963 375 R CB -0.447 29.844 30.300 -0.015 0.000 0.858 375 R HN 0.357 nan 8.270 nan 0.000 0.435 376 A N 1.236 124.158 122.820 0.170 0.000 1.902 376 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 376 A C 2.154 180.034 177.584 0.493 0.000 1.181 376 A CA 1.191 53.440 52.037 0.353 0.000 0.623 376 A CB -0.470 18.754 19.000 0.373 0.000 0.818 376 A HN 0.173 nan 8.150 nan 0.000 0.443 377 I N -0.441 120.320 120.570 0.318 0.000 2.179 377 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 377 I C 2.425 178.641 176.117 0.165 0.000 1.088 377 I CA 1.162 62.536 61.300 0.124 0.000 1.357 377 I CB -0.319 37.616 38.000 -0.109 0.000 1.051 377 I HN 0.293 nan 8.210 nan 0.000 0.409 378 L N 0.089 121.378 121.223 0.111 0.000 2.046 378 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 378 L C 2.780 179.794 176.870 0.240 0.000 1.077 378 L CA 1.405 56.308 54.840 0.104 0.000 0.747 378 L CB -0.518 41.494 42.059 -0.078 0.000 0.896 378 L HN 0.153 nan 8.230 nan 0.000 0.432 379 R N -0.232 120.421 120.500 0.255 0.000 2.091 379 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 379 R C 2.356 179.041 176.300 0.641 0.000 1.136 379 R CA 1.416 57.714 56.100 0.329 0.000 0.959 379 R CB -0.500 29.825 30.300 0.042 0.000 0.856 379 R HN 0.367 nan 8.270 nan 0.000 0.437 380 A N 0.933 124.155 122.820 0.670 0.000 2.015 380 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 380 A C 2.094 179.953 177.584 0.459 0.000 1.163 380 A CA 1.591 53.971 52.037 0.572 0.000 0.646 380 A CB -0.446 18.771 19.000 0.361 0.000 0.806 380 A HN 0.438 nan 8.150 nan 0.000 0.448 381 S N -0.104 115.798 115.700 0.337 0.000 2.500 381 S HA 0.114 4.584 4.470 -0.000 0.000 0.239 381 S C 1.739 176.461 174.600 0.204 0.000 0.989 381 S CA 0.976 59.319 58.200 0.238 0.000 0.951 381 S CB -0.446 62.873 63.200 0.200 0.000 0.759 381 S HN 0.815 nan 8.310 nan 0.000 0.523 382 A N 0.147 123.103 122.820 0.227 0.000 2.119 382 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 382 A C 1.353 178.834 177.584 -0.171 0.000 1.153 382 A CA 0.493 52.523 52.037 -0.010 0.000 0.692 382 A CB -0.649 18.283 19.000 -0.114 0.000 0.799 382 A HN 0.676 nan 8.150 nan 0.000 0.458 383 Y N -1.096 119.278 120.300 0.122 0.000 2.485 383 Y HA 0.433 4.983 4.550 0.000 0.000 0.260 383 Y C 1.389 177.327 175.900 0.064 0.000 1.173 383 Y CA 0.240 58.395 58.100 0.091 0.000 1.252 383 Y CB 0.501 39.017 38.460 0.094 0.000 1.123 383 Y HN 0.416 nan 8.280 nan 0.000 0.524 384 G N -0.138 108.762 108.800 0.167 0.000 2.452 384 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.224 384 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.224 384 G C -1.795 173.158 174.900 0.087 0.000 1.208 384 G CA -1.003 44.163 45.100 0.110 0.000 0.946 384 G HN -0.076 nan 8.290 nan 0.000 0.481 385 N N 0.462 119.203 118.700 0.068 0.000 2.609 385 N HA 0.565 5.305 4.740 -0.000 0.000 0.234 385 N C -0.792 174.750 175.510 0.053 0.000 1.001 385 N CA -0.108 52.971 53.050 0.048 0.000 0.926 385 N CB 1.098 39.596 38.487 0.018 0.000 1.130 385 N HN 0.439 nan 8.380 nan 0.000 0.510 386 V N 2.926 122.882 119.914 0.069 0.000 2.680 386 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 386 V C -0.209 175.922 176.094 0.062 0.000 1.052 386 V CA -0.766 61.578 62.300 0.072 0.000 0.908 386 V CB 2.047 33.928 31.823 0.096 0.000 1.001 386 V HN 0.504 nan 8.190 nan 0.000 0.431 387 Q N 2.856 122.690 119.800 0.055 0.000 2.413 387 Q HA 0.711 5.051 4.340 -0.000 0.000 0.276 387 Q C -1.134 174.927 176.000 0.102 0.000 1.099 387 Q CA -0.709 55.150 55.803 0.093 0.000 0.814 387 Q CB 3.136 31.882 28.738 0.014 0.000 1.379 387 Q HN 0.587 nan 8.270 nan 0.000 0.436 394 S N 2.916 118.551 115.700 -0.109 0.000 2.506 394 S HA 0.295 4.765 4.470 -0.000 0.000 0.219 394 S C 0.441 174.991 174.600 -0.082 0.000 1.031 394 S CA 0.563 58.693 58.200 -0.117 0.000 0.911 394 S CB 0.519 63.634 63.200 -0.143 0.000 0.812 394 S HN 0.862 nan 8.310 nan 0.000 0.497 395 S N -0.614 115.046 115.700 -0.066 0.000 2.550 395 S HA 0.554 5.024 4.470 -0.000 0.000 0.270 395 S C 0.306 174.887 174.600 -0.032 0.000 1.145 395 S CA -0.163 58.009 58.200 -0.048 0.000 0.852 395 S CB 1.223 64.390 63.200 -0.054 0.000 1.119 395 S HN 0.234 nan 8.310 nan 0.000 0.465 396 V N 1.591 121.495 119.914 -0.017 0.000 2.568 396 V HA -0.125 3.995 4.120 -0.000 0.000 0.253 396 V C 2.102 178.182 176.094 -0.023 0.000 1.072 396 V CA 2.595 64.889 62.300 -0.009 0.000 1.084 396 V CB -1.059 30.764 31.823 0.000 0.000 0.676 396 V HN 0.955 nan 8.190 nan 0.000 0.469 397 E N 0.125 120.305 120.200 -0.032 0.000 2.110 397 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 397 E C 2.112 178.679 176.600 -0.056 0.000 0.988 397 E CA 1.727 58.103 56.400 -0.039 0.000 0.804 397 E CB -0.200 29.476 29.700 -0.040 0.000 0.745 397 E HN 0.730 nan 8.360 nan 0.000 0.458 398 E N -0.071 120.087 120.200 -0.071 0.000 2.106 398 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 398 E C 2.049 178.571 176.600 -0.129 0.000 0.984 398 E CA 1.043 57.378 56.400 -0.109 0.000 0.806 398 E CB 0.051 29.678 29.700 -0.122 0.000 0.750 398 E HN 0.070 nan 8.360 nan 0.000 0.458 399 V N 1.276 121.143 119.914 -0.078 0.000 2.343 399 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 399 V C 2.221 178.289 176.094 -0.044 0.000 1.051 399 V CA 1.820 64.091 62.300 -0.048 0.000 1.036 399 V CB -0.497 31.343 31.823 0.028 0.000 0.654 399 V HN 0.188 nan 8.190 nan 0.000 0.451 400 R N 0.089 120.569 120.500 -0.033 0.000 2.083 400 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 400 R C 2.435 178.714 176.300 -0.035 0.000 1.137 400 R CA 1.525 57.612 56.100 -0.022 0.000 0.951 400 R CB -0.384 29.904 30.300 -0.020 0.000 0.851 400 R HN 0.352 nan 8.270 nan 0.000 0.434 401 K N 0.617 120.984 120.400 -0.055 0.000 2.063 401 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 401 K C 1.966 178.534 176.600 -0.054 0.000 1.048 401 K CA 1.770 58.025 56.287 -0.054 0.000 0.928 401 K CB -0.617 31.840 32.500 -0.071 0.000 0.713 401 K HN 0.213 nan 8.250 nan 0.000 0.442 402 A N 1.330 124.070 122.820 -0.133 0.000 1.898 402 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 402 A C 1.903 179.459 177.584 -0.046 0.000 1.181 402 A CA 1.727 53.675 52.037 -0.147 0.000 0.620 402 A CB -0.547 17.986 19.000 -0.778 0.000 0.819 402 A HN 0.262 nan 8.150 nan 0.000 0.442 403 N N -0.009 118.687 118.700 -0.006 0.000 2.223 403 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 403 N C 1.984 177.507 175.510 0.021 0.000 1.016 403 N CA 1.406 54.499 53.050 0.073 0.000 0.863 403 N CB -0.453 38.083 38.487 0.083 0.000 0.983 403 N HN 0.466 nan 8.380 nan 0.000 0.429 404 S N 0.526 116.227 115.700 0.003 0.000 2.370 404 S HA 0.001 4.471 4.470 -0.000 0.000 0.226 404 S C 1.967 176.560 174.600 -0.011 0.000 1.033 404 S CA 0.722 58.920 58.200 -0.003 0.000 1.011 404 S CB -0.147 63.050 63.200 -0.005 0.000 0.852 404 S HN 0.230 nan 8.310 nan 0.000 0.457 405 I N 0.890 121.455 120.570 -0.007 0.000 2.252 405 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 405 I C 2.289 178.345 176.117 -0.102 0.000 1.102 405 I CA 0.704 61.985 61.300 -0.032 0.000 1.385 405 I CB -0.340 37.675 38.000 0.025 0.000 1.064 405 I HN 0.310 nan 8.210 nan 0.000 0.414 406 L N 0.844 122.000 121.223 -0.111 0.000 2.043 406 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 406 L C 2.462 179.266 176.870 -0.110 0.000 1.075 406 L CA 1.972 56.735 54.840 -0.128 0.000 0.752 406 L CB -0.655 41.382 42.059 -0.036 0.000 0.891 406 L HN 0.183 nan 8.230 nan 0.000 0.432 407 E N -0.103 120.060 120.200 -0.061 0.000 2.072 407 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 407 E C 2.073 178.640 176.600 -0.055 0.000 0.985 407 E CA 1.355 57.726 56.400 -0.049 0.000 0.801 407 E CB -0.192 29.499 29.700 -0.016 0.000 0.750 407 E HN 0.667 nan 8.360 nan 0.000 0.452 408 E N 0.486 120.655 120.200 -0.050 0.000 2.049 408 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 408 E C 2.256 178.815 176.600 -0.067 0.000 1.007 408 E CA 1.534 57.907 56.400 -0.045 0.000 0.809 408 E CB -0.121 29.558 29.700 -0.035 0.000 0.749 408 E HN 0.025 nan 8.360 nan 0.000 0.450 409 V N 1.526 121.378 119.914 -0.104 0.000 2.287 409 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 409 V C 2.170 178.158 176.094 -0.177 0.000 1.053 409 V CA 1.961 64.181 62.300 -0.133 0.000 1.027 409 V CB -0.489 31.233 31.823 -0.168 0.000 0.646 409 V HN 0.210 nan 8.190 nan 0.000 0.447 410 K N 0.124 120.375 120.400 -0.248 0.000 2.063 410 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 410 K C 2.323 178.870 176.600 -0.088 0.000 1.048 410 K CA 1.597 57.656 56.287 -0.379 0.000 0.928 410 K CB -0.477 31.834 32.500 -0.315 0.000 0.713 410 K HN 0.498 nan 8.250 nan 0.000 0.442 411 A N 1.545 124.343 122.820 -0.036 0.000 1.877 411 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 411 A C 1.920 179.514 177.584 0.018 0.000 1.186 411 A CA 1.702 53.748 52.037 0.015 0.000 0.620 411 A CB -0.458 18.544 19.000 0.004 0.000 0.822 411 A HN 0.315 nan 8.150 nan 0.000 0.443 412 E N -0.217 119.977 120.200 -0.010 0.000 2.110 412 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 412 E C 1.924 178.534 176.600 0.016 0.000 0.988 412 E CA 1.185 57.583 56.400 -0.004 0.000 0.804 412 E CB -0.277 29.410 29.700 -0.022 0.000 0.745 412 E HN 0.640 nan 8.360 nan 0.000 0.458 413 L N 0.951 122.188 121.223 0.023 0.000 2.056 413 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 413 L C 1.931 178.884 176.870 0.138 0.000 1.078 413 L CA 0.863 55.755 54.840 0.087 0.000 0.749 413 L CB -0.320 41.816 42.059 0.128 0.000 0.901 413 L HN 0.081 nan 8.230 nan 0.000 0.433 414 D N 0.169 120.676 120.400 0.178 0.000 2.123 414 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 414 D C 2.338 178.675 176.300 0.062 0.000 0.992 414 D CA 1.192 55.270 54.000 0.129 0.000 0.833 414 D CB -0.141 40.735 40.800 0.127 0.000 0.954 414 D HN 0.251 nan 8.370 nan 0.000 0.455 415 R N 0.448 120.976 120.500 0.047 0.000 2.092 415 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 415 R C 1.699 178.011 176.300 0.020 0.000 1.119 415 R CA 0.874 56.990 56.100 0.026 0.000 0.970 415 R CB -0.090 30.220 30.300 0.018 0.000 0.864 415 R HN 0.336 nan 8.270 nan 0.000 0.440 416 E N -0.426 119.789 120.200 0.024 0.000 2.489 416 E HA 0.087 4.437 4.350 -0.000 0.000 0.193 416 E C 0.545 177.155 176.600 0.015 0.000 1.057 416 E CA 0.226 56.635 56.400 0.014 0.000 0.866 416 E CB 0.593 30.298 29.700 0.008 0.000 0.916 416 E HN 0.437 nan 8.360 nan 0.000 0.500 417 G N 1.595 110.409 108.800 0.023 0.000 2.305 417 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.287 417 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.287 417 G C 0.137 175.046 174.900 0.014 0.000 1.036 417 G CA 0.200 45.308 45.100 0.014 0.000 0.887 417 G HN 0.172 nan 8.290 nan 0.000 0.505 418 V N -0.162 119.777 119.914 0.041 0.000 2.439 418 V HA 0.477 4.597 4.120 -0.000 0.000 0.282 418 V C 0.667 176.809 176.094 0.080 0.000 1.039 418 V CA -0.963 61.365 62.300 0.047 0.000 0.913 418 V CB 1.687 33.540 31.823 0.049 0.000 0.983 418 V HN 0.294 nan 8.190 nan 0.000 0.460 419 K N 4.155 124.570 120.400 0.024 0.000 2.237 419 K HA 0.524 4.844 4.320 -0.000 0.000 0.270 419 K C -0.694 175.958 176.600 0.087 0.000 1.015 419 K CA 0.082 56.344 56.287 -0.041 0.000 0.949 419 K CB 0.517 32.962 32.500 -0.092 0.000 0.976 419 K HN 0.705 nan 8.250 nan 0.000 0.472 420 Y N -2.310 117.995 120.300 0.008 0.000 2.624 420 Y HA 0.305 4.855 4.550 -0.000 0.000 0.334 420 Y C -1.010 174.902 175.900 0.020 0.000 1.155 420 Y CA -1.743 56.377 58.100 0.033 0.000 1.046 420 Y CB 0.776 39.260 38.460 0.039 0.000 1.316 420 Y HN 0.441 nan 8.280 nan 0.000 0.457 421 D N 2.183 122.700 120.400 0.194 0.000 2.346 421 D HA 0.092 4.731 4.640 -0.000 0.000 0.267 421 D C 0.472 176.875 176.300 0.172 0.000 1.320 421 D CA 0.338 54.400 54.000 0.105 0.000 0.951 421 D CB 0.905 41.777 40.800 0.121 0.000 1.079 421 D HN 0.700 nan 8.370 nan 0.000 0.509 422 K N 2.119 122.518 120.400 -0.001 0.000 2.360 422 K HA -0.099 4.221 4.320 -0.000 0.000 0.201 422 K C 0.535 177.206 176.600 0.119 0.000 1.046 422 K CA 0.817 57.154 56.287 0.084 0.000 0.940 422 K CB 0.372 32.843 32.500 -0.049 0.000 0.748 422 K HN 0.430 nan 8.250 nan 0.000 0.465 423 E N 0.547 120.798 120.200 0.085 0.000 2.499 423 E HA 0.084 4.434 4.350 -0.000 0.000 0.199 423 E C 0.185 176.838 176.600 0.088 0.000 1.016 423 E CA -0.238 56.207 56.400 0.075 0.000 0.933 423 E CB -0.016 29.713 29.700 0.049 0.000 1.050 423 E HN 0.303 nan 8.360 nan 0.000 0.462 424 I N 2.493 123.130 120.570 0.112 0.000 2.821 424 I HA -0.141 4.029 4.170 -0.000 0.000 0.294 424 I C 0.159 176.333 176.117 0.095 0.000 1.210 424 I CA 0.416 61.779 61.300 0.105 0.000 1.430 424 I CB 0.401 38.468 38.000 0.112 0.000 1.356 424 I HN -0.319 nan 8.210 nan 0.000 0.563 425 K N 6.880 127.351 120.400 0.118 0.000 2.249 425 K HA 0.379 4.699 4.320 -0.000 0.000 0.280 425 K C -0.933 175.787 176.600 0.200 0.000 1.033 425 K CA -0.372 56.017 56.287 0.171 0.000 0.946 425 K CB 1.521 34.165 32.500 0.239 0.000 1.005 425 K HN 0.381 nan 8.250 nan 0.000 0.469 426 V N 1.838 121.799 119.914 0.079 0.000 2.483 426 V HA 0.601 4.721 4.120 -0.000 0.000 0.297 426 V C 0.496 176.312 176.094 -0.463 0.000 1.027 426 V CA -0.798 61.412 62.300 -0.151 0.000 0.855 426 V CB 1.741 33.449 31.823 -0.192 0.000 0.995 426 V HN 0.928 nan 8.190 nan 0.000 0.424 427 G N 3.723 111.929 108.800 -0.990 0.000 3.105 427 G HA2 0.913 4.873 3.960 -0.000 0.000 0.277 427 G HA3 0.913 4.873 3.960 -0.000 0.000 0.277 427 G C -0.988 173.379 174.900 -0.889 0.000 1.375 427 G CA -0.598 43.580 45.100 -1.537 0.000 0.962 427 G HN 0.878 nan 8.290 nan 0.000 0.541 431 E N 4.004 124.217 120.200 0.021 0.000 2.701 431 E HA 0.337 4.687 4.350 -0.000 0.000 0.201 431 E C 0.316 176.991 176.600 0.124 0.000 0.961 431 E CA -0.432 56.027 56.400 0.099 0.000 1.659 431 E CB 0.720 30.512 29.700 0.153 0.000 1.970 431 E HN 0.529 nan 8.360 nan 0.000 1.021 432 I N 3.926 124.476 120.570 -0.034 0.000 2.533 432 I HA 0.049 4.219 4.170 -0.000 0.000 0.284 432 I C -1.678 174.373 176.117 -0.110 0.000 1.109 432 I CA -1.677 59.509 61.300 -0.190 0.000 1.412 432 I CB 0.764 38.597 38.000 -0.277 0.000 1.396 432 I HN -0.021 nan 8.210 nan 0.000 0.543 433 P HA -0.196 nan 4.420 nan 0.000 0.216 433 P C 1.608 178.856 177.300 -0.087 0.000 1.150 433 P CA 1.312 64.373 63.100 -0.065 0.000 0.843 433 P CB 0.085 31.759 31.700 -0.043 0.000 0.787 434 S N -0.496 115.144 115.700 -0.099 0.000 2.419 434 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 434 S C 2.041 176.587 174.600 -0.091 0.000 1.019 434 S CA 1.283 59.429 58.200 -0.089 0.000 0.982 434 S CB -1.385 61.759 63.200 -0.093 0.000 0.789 434 S HN 0.149 nan 8.310 nan 0.000 0.490 435 A N 1.587 124.346 122.820 -0.102 0.000 1.968 435 A HA 0.495 4.814 4.320 -0.000 0.000 0.217 435 A C 2.462 179.942 177.584 -0.174 0.000 1.169 435 A CA 1.273 53.246 52.037 -0.107 0.000 0.638 435 A CB -1.190 17.757 19.000 -0.089 0.000 0.812 435 A HN 0.797 nan 8.150 nan 0.000 0.446 436 A N -0.442 122.275 122.820 -0.171 0.000 1.872 436 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 436 A C 2.138 179.628 177.584 -0.155 0.000 1.187 436 A CA 1.571 53.486 52.037 -0.204 0.000 0.614 436 A CB -0.865 18.044 19.000 -0.152 0.000 0.826 436 A HN 0.362 nan 8.150 nan 0.000 0.442 437 V N 0.735 120.584 119.914 -0.108 0.000 2.490 437 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 437 V C 2.253 178.305 176.094 -0.070 0.000 1.061 437 V CA 2.122 64.375 62.300 -0.078 0.000 1.064 437 V CB -1.123 30.664 31.823 -0.060 0.000 0.670 437 V HN 0.798 nan 8.190 nan 0.000 0.461 438 T N -2.668 111.841 114.554 -0.075 0.000 3.243 438 T HA 0.483 4.833 4.350 -0.000 0.000 0.264 438 T C 1.454 176.129 174.700 -0.041 0.000 1.000 438 T CA 0.461 62.532 62.100 -0.048 0.000 0.901 438 T CB 0.629 69.477 68.868 -0.033 0.000 1.083 438 T HN 0.317 nan 8.240 nan 0.000 0.559 439 A N 3.044 125.802 122.820 -0.103 0.000 1.978 439 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 439 A C 2.266 179.891 177.584 0.067 0.000 1.170 439 A CA 1.777 53.734 52.037 -0.133 0.000 0.636 439 A CB -0.620 18.156 19.000 -0.373 0.000 0.810 439 A HN 0.763 nan 8.150 nan 0.000 0.448 440 D N 0.495 120.913 120.400 0.030 0.000 2.117 440 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 440 D C 1.815 178.156 176.300 0.068 0.000 0.987 440 D CA 1.536 55.572 54.000 0.059 0.000 0.829 440 D CB -0.684 40.133 40.800 0.028 0.000 0.961 440 D HN 0.536 nan 8.370 nan 0.000 0.460 441 I N 0.274 120.873 120.570 0.048 0.000 2.202 441 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 441 I C 2.718 178.871 176.117 0.061 0.000 1.091 441 I CA 0.637 61.961 61.300 0.040 0.000 1.368 441 I CB -0.189 37.822 38.000 0.019 0.000 1.058 441 I HN -0.065 nan 8.210 nan 0.000 0.410 442 L N 0.537 121.826 121.223 0.110 0.000 2.141 442 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 442 L C 2.752 179.688 176.870 0.110 0.000 1.094 442 L CA 1.121 56.051 54.840 0.149 0.000 0.763 442 L CB -0.593 41.631 42.059 0.275 0.000 0.908 442 L HN 0.232 nan 8.230 nan 0.000 0.437 443 A N -0.141 122.798 122.820 0.197 0.000 2.070 443 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 443 A C 2.220 179.767 177.584 -0.062 0.000 1.159 443 A CA 1.387 53.434 52.037 0.017 0.000 0.656 443 A CB -0.312 18.793 19.000 0.175 0.000 0.800 443 A HN 0.351 nan 8.150 nan 0.000 0.453 444 K N -0.655 119.738 120.400 -0.012 0.000 2.365 444 K HA -0.036 4.284 4.320 -0.000 0.000 0.199 444 K C 0.680 177.255 176.600 -0.041 0.000 1.045 444 K CA 1.202 57.477 56.287 -0.019 0.000 0.962 444 K CB 0.057 32.558 32.500 0.002 0.000 0.759 444 K HN 0.572 nan 8.250 nan 0.000 0.469 445 E N 0.487 120.651 120.200 -0.060 0.000 2.714 445 E HA 0.033 4.383 4.350 -0.000 0.000 0.219 445 E C -0.724 175.812 176.600 -0.107 0.000 0.979 445 E CA -0.228 56.136 56.400 -0.059 0.000 1.092 445 E CB 1.336 31.021 29.700 -0.025 0.000 1.049 445 E HN 0.028 nan 8.360 nan 0.000 0.487 446 V N -2.552 117.235 119.914 -0.211 0.000 2.914 446 V HA 0.394 4.514 4.120 -0.000 0.000 0.314 446 V C 0.198 176.083 176.094 -0.349 0.000 1.084 446 V CA -0.798 61.298 62.300 -0.340 0.000 0.963 446 V CB 2.174 33.669 31.823 -0.547 0.000 1.025 446 V HN -0.151 nan 8.190 nan 0.000 0.432 447 D N 1.566 121.774 120.400 -0.320 0.000 2.323 447 D HA 0.217 4.857 4.640 -0.000 0.000 0.209 447 D C 0.080 176.242 176.300 -0.230 0.000 0.973 447 D CA 1.751 55.659 54.000 -0.153 0.000 0.874 447 D CB 0.288 41.121 40.800 0.056 0.000 0.930 447 D HN 0.711 nan 8.370 nan 0.000 0.521 448 F N -2.040 117.531 119.950 -0.632 0.000 2.842 448 F HA 0.518 5.045 4.527 -0.000 0.000 0.319 448 F C -1.928 173.420 175.800 -0.753 0.000 1.159 448 F CA -1.606 55.850 58.000 -0.907 0.000 0.902 448 F CB 0.569 38.673 39.000 -1.492 0.000 1.311 448 F HN -0.399 nan 8.300 nan 0.000 0.453 449 F N 1.025 120.860 119.950 -0.192 0.000 2.532 449 F HA 0.712 5.239 4.527 -0.000 0.000 0.321 449 F C 0.006 175.875 175.800 0.115 0.000 1.089 449 F CA -1.084 56.844 58.000 -0.120 0.000 0.926 449 F CB 2.192 41.133 39.000 -0.098 0.000 1.168 449 F HN 0.635 nan 8.300 nan 0.000 0.459 450 S N 3.474 119.370 115.700 0.327 0.000 2.659 450 S HA 0.602 5.072 4.470 -0.000 0.000 0.312 450 S C -0.676 174.022 174.600 0.163 0.000 1.114 450 S CA -0.576 57.795 58.200 0.284 0.000 1.063 450 S CB 0.168 63.563 63.200 0.326 0.000 0.996 450 S HN 0.471 nan 8.310 nan 0.000 0.478 451 I N 4.354 124.982 120.570 0.097 0.000 2.505 451 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 451 I C 1.295 177.440 176.117 0.046 0.000 1.104 451 I CA -0.134 61.185 61.300 0.032 0.000 1.387 451 I CB 0.556 38.542 38.000 -0.023 0.000 1.404 451 I HN 0.755 nan 8.210 nan 0.000 0.528 452 G N 3.993 112.826 108.800 0.054 0.000 3.161 452 G HA2 0.147 4.107 3.960 -0.000 0.000 0.293 452 G HA3 0.147 4.107 3.960 -0.000 0.000 0.293 452 G C 1.222 176.157 174.900 0.059 0.000 0.893 452 G CA -0.162 44.981 45.100 0.072 0.000 1.756 452 G HN 0.802 nan 8.290 nan 0.000 0.549 453 T N -0.193 114.380 114.554 0.033 0.000 2.849 453 T HA -0.203 4.147 4.350 -0.000 0.000 0.270 453 T C 2.071 176.802 174.700 0.052 0.000 1.066 453 T CA 1.364 63.468 62.100 0.006 0.000 1.130 453 T CB -0.144 68.693 68.868 -0.051 0.000 0.864 453 T HN 0.266 nan 8.240 nan 0.000 0.481 454 N N 2.171 120.934 118.700 0.105 0.000 2.084 454 N HA -0.070 4.670 4.740 -0.000 0.000 0.190 454 N C 1.531 177.154 175.510 0.190 0.000 1.030 454 N CA 1.714 54.879 53.050 0.192 0.000 0.849 454 N CB -0.648 37.915 38.487 0.127 0.000 1.012 454 N HN 0.480 nan 8.380 nan 0.000 0.423 455 D N 0.328 120.807 120.400 0.133 0.000 2.162 455 D HA -0.026 4.614 4.640 -0.000 0.000 0.203 455 D C 2.024 178.363 176.300 0.066 0.000 0.967 455 D CA 0.089 54.143 54.000 0.089 0.000 0.840 455 D CB -0.333 40.543 40.800 0.127 0.000 0.972 455 D HN 0.073 nan 8.370 nan 0.000 0.482 456 L N 0.701 121.992 121.223 0.112 0.000 2.042 456 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 456 L C 2.013 178.917 176.870 0.057 0.000 1.076 456 L CA 1.700 56.603 54.840 0.105 0.000 0.749 456 L CB -0.835 41.245 42.059 0.035 0.000 0.893 456 L HN -0.035 nan 8.230 nan 0.000 0.432 457 T N -0.846 113.717 114.554 0.015 0.000 2.708 457 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 457 T C 1.809 176.524 174.700 0.025 0.000 1.037 457 T CA 1.714 63.773 62.100 -0.069 0.000 1.146 457 T CB -0.222 68.483 68.868 -0.272 0.000 0.865 457 T HN 0.483 nan 8.240 nan 0.000 0.435 458 Q N -0.236 119.643 119.800 0.131 0.000 2.061 458 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 458 Q C 2.153 178.206 176.000 0.089 0.000 0.984 458 Q CA 1.669 57.546 55.803 0.122 0.000 0.846 458 Q CB -0.336 28.442 28.738 0.066 0.000 0.902 458 Q HN 0.569 nan 8.270 nan 0.000 0.421 459 Y N 0.250 120.639 120.300 0.149 0.000 2.242 459 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 459 Y C 2.609 178.516 175.900 0.011 0.000 1.137 459 Y CA 1.252 59.391 58.100 0.065 0.000 1.181 459 Y CB -0.666 37.788 38.460 -0.010 0.000 0.989 459 Y HN 0.067 nan 8.280 nan 0.000 0.527 460 T N 0.098 114.729 114.554 0.128 0.000 2.821 460 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 460 T C 1.710 176.391 174.700 -0.032 0.000 1.046 460 T CA 1.138 63.248 62.100 0.016 0.000 1.139 460 T CB -0.371 68.471 68.868 -0.043 0.000 0.871 460 T HN 0.212 nan 8.240 nan 0.000 0.454 461 L N 0.430 121.639 121.223 -0.023 0.000 2.607 461 L HA 0.432 4.772 4.340 -0.000 0.000 0.228 461 L C 1.182 178.076 176.870 0.040 0.000 1.123 461 L CA -0.161 54.663 54.840 -0.027 0.000 0.890 461 L CB -0.364 41.680 42.059 -0.025 0.000 1.103 461 L HN 0.212 nan 8.230 nan 0.000 0.468 462 A N 0.637 123.500 122.820 0.072 0.000 2.610 462 A HA -0.161 4.159 4.320 -0.000 0.000 0.299 462 A C -0.144 177.482 177.584 0.070 0.000 1.487 462 A CA 0.820 52.909 52.037 0.086 0.000 0.743 462 A CB -1.775 17.254 19.000 0.047 0.000 1.070 462 A HN 0.225 nan 8.150 nan 0.000 0.439 463 V N 0.510 120.481 119.914 0.096 0.000 2.686 463 V HA 0.632 4.752 4.120 -0.000 0.000 0.306 463 V C -0.773 175.350 176.094 0.049 0.000 1.065 463 V CA -0.247 62.103 62.300 0.084 0.000 0.894 463 V CB 1.930 33.847 31.823 0.157 0.000 1.004 463 V HN 0.647 nan 8.190 nan 0.000 0.424 464 D N 6.552 126.942 120.400 -0.016 0.000 2.393 464 D HA 0.270 4.910 4.640 -0.000 0.000 0.232 464 D C 0.613 176.826 176.300 -0.146 0.000 1.192 464 D CA -0.250 53.658 54.000 -0.152 0.000 0.882 464 D CB 0.746 41.465 40.800 -0.134 0.000 1.038 464 D HN 0.762 nan 8.370 nan 0.000 0.499 468 E N 1.155 121.244 120.200 -0.185 0.000 2.209 468 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 468 E C 0.678 177.147 176.600 -0.219 0.000 0.993 468 E CA 1.174 57.426 56.400 -0.246 0.000 0.819 468 E CB -0.035 29.461 29.700 -0.339 0.000 0.745 468 E HN 0.620 nan 8.360 nan 0.000 0.477 469 H N -0.465 118.622 119.070 0.028 0.000 2.546 469 H HA 0.004 4.560 4.556 0.000 0.000 0.277 469 H C 1.738 177.127 175.328 0.101 0.000 1.004 469 H CA 1.260 57.337 56.048 0.049 0.000 1.231 469 H CB 0.431 30.210 29.762 0.027 0.000 1.382 469 H HN 0.090 nan 8.280 nan 0.000 0.580 470 V N -1.356 118.681 119.914 0.206 0.000 3.276 470 V HA 0.093 4.213 4.120 -0.000 0.000 0.319 470 V C 1.706 177.990 176.094 0.316 0.000 1.476 470 V CA -0.251 62.234 62.300 0.308 0.000 1.097 470 V CB 0.468 32.352 31.823 0.101 0.000 0.988 470 V HN 0.151 nan 8.190 nan 0.000 0.473 471 K N 2.244 122.740 120.400 0.160 0.000 2.211 471 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 471 K C 1.681 178.374 176.600 0.154 0.000 1.047 471 K CA 1.934 58.287 56.287 0.111 0.000 0.935 471 K CB -0.296 32.214 32.500 0.016 0.000 0.728 471 K HN 0.685 nan 8.250 nan 0.000 0.452 472 E N 0.826 121.099 120.200 0.121 0.000 2.418 472 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 472 E C 1.004 177.571 176.600 -0.054 0.000 1.026 472 E CA 0.812 57.216 56.400 0.007 0.000 0.862 472 E CB -0.406 29.236 29.700 -0.097 0.000 0.799 472 E HN 0.576 nan 8.360 nan 0.000 0.518 473 Y N 0.140 120.501 120.300 0.101 0.000 2.561 473 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 473 Y C 0.757 176.732 175.900 0.124 0.000 1.141 473 Y CA 0.250 58.410 58.100 0.100 0.000 1.303 473 Y CB -0.229 38.280 38.460 0.082 0.000 1.015 473 Y HN 0.057 nan 8.280 nan 0.000 0.547 474 Y N 2.419 122.794 120.300 0.125 0.000 2.486 474 Y HA 0.237 4.787 4.550 0.000 0.000 0.348 474 Y C -0.424 175.514 175.900 0.063 0.000 1.000 474 Y CA -0.571 57.572 58.100 0.071 0.000 1.253 474 Y CB 0.133 38.614 38.460 0.034 0.000 1.140 474 Y HN -0.005 nan 8.280 nan 0.000 0.526 475 Q N 8.484 128.122 119.800 -0.270 0.000 2.891 475 Q HA 0.218 4.557 4.340 -0.000 0.000 0.242 475 Q C -2.220 173.623 176.000 -0.261 0.000 0.959 475 Q CA -1.837 53.871 55.803 -0.157 0.000 0.707 475 Q CB 1.611 30.374 28.738 0.041 0.000 1.283 475 Q HN 0.575 nan 8.270 nan 0.000 0.480 476 P HA -0.114 nan 4.420 nan 0.000 0.217 476 P C 0.499 177.503 177.300 -0.493 0.000 1.148 476 P CA 1.266 64.054 63.100 -0.521 0.000 0.828 476 P CB 0.108 31.465 31.700 -0.572 0.000 0.783 477 F N -3.183 116.735 119.950 -0.053 0.000 2.731 477 F HA 0.062 4.589 4.527 -0.000 0.000 0.304 477 F C 1.435 177.248 175.800 0.021 0.000 1.133 477 F CA -0.228 57.766 58.000 -0.010 0.000 1.380 477 F CB -1.031 37.962 39.000 -0.012 0.000 1.079 477 F HN 0.009 nan 8.300 nan 0.000 0.550 478 H N 3.013 122.097 119.070 0.023 0.000 3.034 478 H HA 0.005 4.561 4.556 -0.000 0.000 0.324 478 H C -1.710 173.624 175.328 0.010 0.000 1.015 478 H CA -1.490 54.565 56.048 0.013 0.000 1.429 478 H CB 1.255 31.002 29.762 -0.025 0.000 1.429 478 H HN -0.011 nan 8.280 nan 0.000 0.585 479 P HA -0.196 nan 4.420 nan 0.000 0.217 479 P C 1.123 178.541 177.300 0.197 0.000 1.148 479 P CA 2.263 65.429 63.100 0.110 0.000 0.834 479 P CB 0.019 31.725 31.700 0.011 0.000 0.783 480 A N -0.703 122.376 122.820 0.432 0.000 1.940 480 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 480 A C 2.016 179.617 177.584 0.027 0.000 1.176 480 A CA 1.498 53.620 52.037 0.141 0.000 0.631 480 A CB -1.345 17.635 19.000 -0.033 0.000 0.814 480 A HN 0.056 nan 8.150 nan 0.000 0.446 481 I N -0.010 120.568 120.570 0.014 0.000 2.202 481 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 481 I C 2.456 178.546 176.117 -0.046 0.000 1.091 481 I CA 1.011 62.277 61.300 -0.056 0.000 1.368 481 I CB -1.560 36.369 38.000 -0.118 0.000 1.058 481 I HN 0.283 nan 8.210 nan 0.000 0.410 482 L N 0.091 121.308 121.223 -0.009 0.000 2.083 482 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 482 L C 2.808 179.675 176.870 -0.005 0.000 1.083 482 L CA 1.176 56.015 54.840 -0.002 0.000 0.752 482 L CB -0.596 41.489 42.059 0.043 0.000 0.899 482 L HN 0.209 nan 8.230 nan 0.000 0.433 483 R N 0.160 120.664 120.500 0.007 0.000 2.083 483 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 483 R C 2.272 178.554 176.300 -0.030 0.000 1.137 483 R CA 1.305 57.403 56.100 -0.003 0.000 0.951 483 R CB -0.426 29.881 30.300 0.010 0.000 0.851 483 R HN 0.340 nan 8.270 nan 0.000 0.434 484 L N 0.090 121.287 121.223 -0.044 0.000 2.156 484 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 484 L C 2.378 179.191 176.870 -0.095 0.000 1.095 484 L CA 0.617 55.413 54.840 -0.073 0.000 0.770 484 L CB -0.342 41.672 42.059 -0.075 0.000 0.914 484 L HN 0.028 nan 8.230 nan 0.000 0.439 485 V N -0.049 119.817 119.914 -0.081 0.000 2.295 485 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 485 V C 1.726 177.769 176.094 -0.085 0.000 1.049 485 V CA 1.331 63.577 62.300 -0.090 0.000 1.024 485 V CB -0.437 31.340 31.823 -0.077 0.000 0.648 485 V HN 0.396 nan 8.190 nan 0.000 0.447 489 I N 1.363 121.831 120.570 -0.169 0.000 2.142 489 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 489 I C 2.175 178.092 176.117 -0.334 0.000 1.078 489 I CA 2.275 63.420 61.300 -0.258 0.000 1.343 489 I CB -0.268 37.621 38.000 -0.185 0.000 1.046 489 I HN 0.397 nan 8.210 nan 0.000 0.405 490 D N 1.114 121.435 120.400 -0.133 0.000 2.123 490 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 490 D C 2.214 178.532 176.300 0.029 0.000 0.992 490 D CA 1.672 55.663 54.000 -0.015 0.000 0.833 490 D CB -0.286 40.521 40.800 0.013 0.000 0.954 490 D HN 0.379 nan 8.370 nan 0.000 0.455 491 A N 0.851 123.680 122.820 0.014 0.000 1.902 491 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 491 A C 2.307 180.003 177.584 0.186 0.000 1.181 491 A CA 2.208 54.300 52.037 0.092 0.000 0.623 491 A CB -0.763 18.278 19.000 0.068 0.000 0.818 491 A HN 0.237 nan 8.150 nan 0.000 0.443 492 A N -0.670 122.286 122.820 0.228 0.000 1.902 492 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 492 A C 1.929 179.638 177.584 0.209 0.000 1.181 492 A CA 1.679 53.838 52.037 0.203 0.000 0.623 492 A CB -1.079 18.041 19.000 0.200 0.000 0.818 492 A HN 0.763 nan 8.150 nan 0.000 0.443 493 H N -0.851 118.293 119.070 0.123 0.000 2.352 493 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 493 H C 2.210 177.584 175.328 0.077 0.000 1.097 493 H CA 1.363 57.471 56.048 0.100 0.000 1.311 493 H CB 0.038 29.861 29.762 0.103 0.000 1.377 493 H HN 0.504 nan 8.280 nan 0.000 0.504 494 K N 0.870 121.387 120.400 0.196 0.000 2.074 494 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 494 K C 1.186 177.843 176.600 0.095 0.000 1.048 494 K CA 1.527 57.887 56.287 0.121 0.000 0.926 494 K CB 0.211 32.769 32.500 0.096 0.000 0.713 494 K HN 0.305 nan 8.250 nan 0.000 0.444 495 E N -0.696 119.560 120.200 0.095 0.000 2.437 495 E HA 0.051 4.401 4.350 -0.000 0.000 0.189 495 E C 0.559 177.195 176.600 0.060 0.000 1.054 495 E CA 0.613 57.049 56.400 0.059 0.000 0.874 495 E CB 0.724 30.443 29.700 0.032 0.000 1.011 495 E HN 0.573 nan 8.360 nan 0.000 0.474 496 G N 2.065 110.921 108.800 0.093 0.000 2.198 496 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 496 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 496 G C 0.112 175.078 174.900 0.111 0.000 1.042 496 G CA 0.790 45.945 45.100 0.091 0.000 0.791 496 G HN 0.228 nan 8.290 nan 0.000 0.502 497 K N -1.137 119.343 120.400 0.133 0.000 2.313 497 K HA 0.806 5.126 4.320 -0.000 0.000 0.235 497 K C 0.132 176.876 176.600 0.241 0.000 1.035 497 K CA -0.991 55.356 56.287 0.100 0.000 0.868 497 K CB 1.149 33.602 32.500 -0.078 0.000 1.232 497 K HN 0.326 nan 8.250 nan 0.000 0.459 498 F N -0.855 119.209 119.950 0.191 0.000 2.483 498 F HA 0.807 5.334 4.527 -0.000 0.000 0.329 498 F C -0.768 175.167 175.800 0.224 0.000 1.064 498 F CA -1.312 56.831 58.000 0.238 0.000 0.986 498 F CB 1.157 40.247 39.000 0.151 0.000 1.218 498 F HN 0.370 nan 8.300 nan 0.000 0.484 499 A N 1.702 124.779 122.820 0.429 0.000 2.304 499 A HA 0.879 5.199 4.320 -0.000 0.000 0.314 499 A C -0.656 177.140 177.584 0.353 0.000 1.187 499 A CA -0.191 52.011 52.037 0.275 0.000 0.810 499 A CB 0.363 19.403 19.000 0.065 0.000 1.183 499 A HN 1.421 nan 8.150 nan 0.000 0.487 503 G N 1.317 110.156 108.800 0.064 0.000 2.636 503 G HA2 0.473 4.433 3.960 -0.000 0.000 0.246 503 G HA3 0.473 4.433 3.960 -0.000 0.000 0.246 503 G C 0.058 174.996 174.900 0.064 0.000 1.216 503 G CA 0.085 45.223 45.100 0.063 0.000 0.854 503 G HN 0.694 nan 8.290 nan 0.000 0.572 507 G N -0.064 108.844 108.800 0.180 0.000 3.042 507 G HA2 0.312 4.272 3.960 -0.000 0.000 0.212 507 G HA3 0.312 4.272 3.960 -0.000 0.000 0.212 507 G C -0.035 174.946 174.900 0.135 0.000 1.166 507 G CA 0.876 46.065 45.100 0.149 0.000 0.767 507 G HN 0.332 nan 8.290 nan 0.000 0.546 508 D N 0.513 121.011 120.400 0.164 0.000 2.347 508 D HA 0.286 4.926 4.640 -0.000 0.000 0.235 508 D C -1.401 175.000 176.300 0.169 0.000 1.149 508 D CA -2.376 51.726 54.000 0.170 0.000 0.850 508 D CB 2.055 42.994 40.800 0.231 0.000 1.061 508 D HN -0.067 nan 8.370 nan 0.000 0.487 509 P HA -0.099 nan 4.420 nan 0.000 0.218 509 P C 1.653 179.009 177.300 0.092 0.000 1.148 509 P CA 0.797 63.949 63.100 0.086 0.000 0.822 509 P CB 0.279 32.010 31.700 0.051 0.000 0.784 510 L N -1.327 119.952 121.223 0.093 0.000 2.131 510 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 510 L C 2.279 179.222 176.870 0.122 0.000 1.092 510 L CA 1.665 56.529 54.840 0.040 0.000 0.759 510 L CB -0.970 41.041 42.059 -0.080 0.000 0.903 510 L HN -0.007 nan 8.230 nan 0.000 0.435 511 A N -0.593 122.395 122.820 0.279 0.000 2.147 511 A HA 0.212 4.532 4.320 -0.000 0.000 0.211 511 A C 2.491 180.241 177.584 0.277 0.000 1.160 511 A CA 0.834 53.081 52.037 0.351 0.000 0.781 511 A CB -0.268 18.959 19.000 0.378 0.000 0.842 511 A HN 0.312 nan 8.150 nan 0.000 0.475 512 A N -0.017 122.958 122.820 0.257 0.000 1.903 512 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 512 A C 2.133 179.876 177.584 0.264 0.000 1.191 512 A CA 2.211 54.425 52.037 0.294 0.000 0.638 512 A CB -0.941 18.143 19.000 0.141 0.000 0.823 512 A HN 0.446 nan 8.150 nan 0.000 0.451 513 V N -0.317 119.702 119.914 0.175 0.000 2.548 513 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 513 V C 2.361 178.556 176.094 0.167 0.000 1.055 513 V CA 1.677 64.067 62.300 0.150 0.000 1.065 513 V CB -0.592 31.288 31.823 0.095 0.000 0.681 513 V HN 0.554 nan 8.190 nan 0.000 0.462 514 I N -0.348 120.322 120.570 0.166 0.000 2.202 514 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 514 I C 2.305 178.520 176.117 0.162 0.000 1.091 514 I CA 1.549 62.938 61.300 0.149 0.000 1.368 514 I CB -0.243 37.853 38.000 0.160 0.000 1.058 514 I HN 0.238 nan 8.210 nan 0.000 0.410 515 L N -0.145 121.194 121.223 0.194 0.000 2.042 515 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 515 L C 2.587 179.613 176.870 0.259 0.000 1.076 515 L CA 1.005 55.929 54.840 0.140 0.000 0.749 515 L CB -0.661 41.414 42.059 0.027 0.000 0.893 515 L HN 0.296 nan 8.230 nan 0.000 0.432 516 L N 0.484 121.959 121.223 0.420 0.000 2.017 516 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 516 L C 2.392 179.499 176.870 0.396 0.000 1.073 516 L CA 2.237 57.337 54.840 0.434 0.000 0.745 516 L CB -1.170 41.094 42.059 0.341 0.000 0.894 516 L HN 0.137 nan 8.230 nan 0.000 0.432 517 G N -0.565 108.395 108.800 0.266 0.000 2.432 517 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 517 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 517 G C 1.530 176.514 174.900 0.140 0.000 1.135 517 G CA 1.012 46.202 45.100 0.151 0.000 0.767 517 G HN 0.457 nan 8.290 nan 0.000 0.550 518 L N 0.026 121.343 121.223 0.156 0.000 2.478 518 L HA 0.230 4.570 4.340 -0.000 0.000 0.223 518 L C 2.041 179.024 176.870 0.189 0.000 1.140 518 L CA 0.547 55.463 54.840 0.126 0.000 0.842 518 L CB -0.033 42.071 42.059 0.074 0.000 0.953 518 L HN 0.392 nan 8.230 nan 0.000 0.452 519 G N 0.508 109.479 108.800 0.285 0.000 2.134 519 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.209 519 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.209 519 G C -0.023 175.073 174.900 0.327 0.000 0.993 519 G CA -0.198 45.124 45.100 0.370 0.000 0.669 519 G HN 0.153 nan 8.290 nan 0.000 0.519 520 L N 1.083 122.415 121.223 0.181 0.000 2.525 520 L HA 0.346 4.686 4.340 -0.000 0.000 0.278 520 L C 1.139 178.115 176.870 0.178 0.000 1.218 520 L CA 1.012 55.884 54.840 0.054 0.000 0.878 520 L CB 0.500 42.389 42.059 -0.283 0.000 1.127 520 L HN 0.213 nan 8.230 nan 0.000 0.492 521 D N 2.680 123.202 120.400 0.203 0.000 2.262 521 D HA 0.003 4.643 4.640 -0.000 0.000 0.212 521 D C 0.036 176.445 176.300 0.181 0.000 0.964 521 D CA 0.702 54.834 54.000 0.219 0.000 0.875 521 D CB 0.542 41.516 40.800 0.290 0.000 0.996 521 D HN 0.681 nan 8.370 nan 0.000 0.497 522 E N -0.152 120.148 120.200 0.167 0.000 2.275 522 E HA 0.297 4.647 4.350 -0.000 0.000 0.270 522 E C -1.570 175.142 176.600 0.186 0.000 0.882 522 E CA -0.453 56.058 56.400 0.184 0.000 0.758 522 E CB 1.402 31.131 29.700 0.048 0.000 1.195 522 E HN -0.215 nan 8.360 nan 0.000 0.419 523 F N 2.350 122.325 119.950 0.042 0.000 2.427 523 F HA 0.430 4.957 4.527 -0.000 0.000 0.346 523 F C 0.639 176.462 175.800 0.038 0.000 1.120 523 F CA -0.608 57.422 58.000 0.050 0.000 1.033 523 F CB 2.100 41.126 39.000 0.043 0.000 1.126 523 F HN 0.305 nan 8.300 nan 0.000 0.462 527 A N 2.290 125.112 122.820 0.004 0.000 1.909 527 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 527 A C 2.205 179.787 177.584 -0.002 0.000 1.223 527 A CA 2.918 54.952 52.037 -0.005 0.000 0.658 527 A CB -1.683 17.305 19.000 -0.020 0.000 0.831 527 A HN 1.378 nan 8.150 nan 0.000 0.462 528 T N -3.129 111.425 114.554 -0.000 0.000 3.051 528 T HA -0.006 4.344 4.350 -0.000 0.000 0.269 528 T C 1.626 176.329 174.700 0.006 0.000 1.127 528 T CA 1.467 63.567 62.100 -0.000 0.000 1.107 528 T CB -0.321 68.548 68.868 0.001 0.000 0.898 528 T HN 0.284 nan 8.240 nan 0.000 0.517 529 S N 0.720 116.429 115.700 0.015 0.000 2.496 529 S HA 0.244 4.714 4.470 -0.000 0.000 0.224 529 S C 1.726 176.332 174.600 0.011 0.000 0.996 529 S CA 0.047 58.260 58.200 0.022 0.000 0.927 529 S CB -0.406 62.820 63.200 0.043 0.000 0.774 529 S HN 0.504 nan 8.310 nan 0.000 0.524 530 I N 2.179 122.750 120.570 0.002 0.000 2.127 530 I HA -0.161 4.009 4.170 -0.000 0.000 0.241 530 I C -0.924 175.173 176.117 -0.033 0.000 1.075 530 I CA 1.317 62.608 61.300 -0.016 0.000 1.334 530 I CB -1.334 36.656 38.000 -0.017 0.000 1.040 530 I HN 0.182 nan 8.210 nan 0.000 0.405 531 P HA -0.216 nan 4.420 nan 0.000 0.215 531 P C 1.461 178.742 177.300 -0.031 0.000 1.153 531 P CA 1.503 64.585 63.100 -0.030 0.000 0.853 531 P CB -0.052 31.635 31.700 -0.021 0.000 0.788 532 E N -0.417 119.770 120.200 -0.021 0.000 2.051 532 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 532 E C 1.797 178.380 176.600 -0.028 0.000 0.991 532 E CA 1.135 57.525 56.400 -0.016 0.000 0.799 532 E CB -0.311 29.389 29.700 -0.001 0.000 0.748 532 E HN -0.019 nan 8.360 nan 0.000 0.449 533 I N 1.728 122.274 120.570 -0.040 0.000 2.252 533 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 533 I C 2.480 178.517 176.117 -0.133 0.000 1.102 533 I CA 1.287 62.536 61.300 -0.084 0.000 1.385 533 I CB -1.255 36.678 38.000 -0.112 0.000 1.064 533 I HN 0.185 nan 8.210 nan 0.000 0.414 534 K N 0.938 121.267 120.400 -0.117 0.000 2.044 534 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 534 K C 2.048 178.598 176.600 -0.082 0.000 1.049 534 K CA 1.816 58.035 56.287 -0.113 0.000 0.927 534 K CB -0.096 32.353 32.500 -0.085 0.000 0.713 534 K HN 0.161 nan 8.250 nan 0.000 0.443 535 N N 0.937 119.603 118.700 -0.057 0.000 2.166 535 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 535 N C 1.754 177.243 175.510 -0.036 0.000 1.019 535 N CA 1.149 54.175 53.050 -0.039 0.000 0.856 535 N CB -0.113 38.357 38.487 -0.027 0.000 0.993 535 N HN 0.246 nan 8.380 nan 0.000 0.426 536 I N 0.618 121.164 120.570 -0.041 0.000 2.142 536 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 536 I C 1.963 178.061 176.117 -0.031 0.000 1.078 536 I CA 0.657 61.941 61.300 -0.027 0.000 1.343 536 I CB -0.191 37.800 38.000 -0.015 0.000 1.046 536 I HN 0.078 nan 8.210 nan 0.000 0.405 537 I N 0.802 121.329 120.570 -0.070 0.000 2.194 537 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 537 I C 2.481 178.575 176.117 -0.038 0.000 1.093 537 I CA 1.802 63.060 61.300 -0.069 0.000 1.355 537 I CB -1.254 36.655 38.000 -0.151 0.000 1.046 537 I HN 0.301 nan 8.210 nan 0.000 0.413 538 R N 0.632 121.105 120.500 -0.045 0.000 2.280 538 R HA -0.028 4.312 4.340 -0.000 0.000 0.207 538 R C 1.000 177.292 176.300 -0.013 0.000 1.043 538 R CA 0.499 56.580 56.100 -0.031 0.000 1.006 538 R CB -0.116 30.163 30.300 -0.036 0.000 0.885 538 R HN 0.449 nan 8.270 nan 0.000 0.467 539 N N 0.095 118.791 118.700 -0.008 0.000 2.235 539 N HA 0.052 4.792 4.740 -0.000 0.000 0.231 539 N C -1.082 174.436 175.510 0.014 0.000 1.177 539 N CA 0.155 53.206 53.050 0.002 0.000 0.874 539 N CB 1.737 40.223 38.487 -0.002 0.000 1.097 539 N HN -0.077 nan 8.380 nan 0.000 0.518 540 V N 1.066 120.995 119.914 0.025 0.000 2.623 540 V HA 0.234 4.354 4.120 -0.000 0.000 0.304 540 V C -0.807 175.326 176.094 0.065 0.000 1.054 540 V CA -0.694 61.632 62.300 0.042 0.000 0.882 540 V CB 2.256 34.108 31.823 0.049 0.000 1.002 540 V HN -0.039 nan 8.190 nan 0.000 0.424 541 E N 3.992 124.230 120.200 0.063 0.000 2.414 541 E HA -0.010 4.340 4.350 -0.000 0.000 0.263 541 E C 0.156 176.841 176.600 0.142 0.000 1.000 541 E CA 0.250 56.702 56.400 0.087 0.000 0.914 541 E CB 0.784 30.518 29.700 0.058 0.000 0.948 541 E HN 0.811 nan 8.360 nan 0.000 0.444 542 Y N 3.568 123.882 120.300 0.023 0.000 2.165 542 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 542 Y C 1.712 177.633 175.900 0.035 0.000 1.155 542 Y CA 1.802 59.923 58.100 0.034 0.000 1.164 542 Y CB 0.259 38.740 38.460 0.034 0.000 0.978 542 Y HN 0.465 nan 8.280 nan 0.000 0.513 543 E N 0.190 120.371 120.200 -0.031 0.000 2.110 543 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 543 E C 2.116 178.664 176.600 -0.087 0.000 0.988 543 E CA 1.333 57.660 56.400 -0.122 0.000 0.804 543 E CB -0.244 29.432 29.700 -0.041 0.000 0.745 543 E HN 0.278 nan 8.360 nan 0.000 0.458 544 K N 0.973 121.360 120.400 -0.022 0.000 2.097 544 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 544 K C 1.866 178.463 176.600 -0.005 0.000 1.050 544 K CA 1.223 57.506 56.287 -0.007 0.000 0.938 544 K CB -0.372 32.138 32.500 0.016 0.000 0.718 544 K HN 0.067 nan 8.250 nan 0.000 0.442 545 A N 0.771 123.597 122.820 0.011 0.000 1.898 545 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 545 A C 1.924 179.499 177.584 -0.014 0.000 1.181 545 A CA 1.654 53.716 52.037 0.042 0.000 0.620 545 A CB -0.401 18.682 19.000 0.139 0.000 0.819 545 A HN 0.317 nan 8.150 nan 0.000 0.442 546 K N -0.163 120.160 120.400 -0.129 0.000 2.032 546 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 546 K C 1.989 178.550 176.600 -0.065 0.000 1.048 546 K CA 1.882 58.081 56.287 -0.146 0.000 0.927 546 K CB -0.235 32.102 32.500 -0.272 0.000 0.712 546 K HN 0.648 nan 8.250 nan 0.000 0.441 547 E N 0.535 120.701 120.200 -0.056 0.000 2.051 547 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 547 E C 2.069 178.663 176.600 -0.010 0.000 0.991 547 E CA 0.950 57.333 56.400 -0.029 0.000 0.799 547 E CB -0.066 29.619 29.700 -0.025 0.000 0.748 547 E HN 0.196 nan 8.360 nan 0.000 0.449 548 I N 1.385 121.955 120.570 -0.001 0.000 2.127 548 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 548 I C 2.593 178.724 176.117 0.022 0.000 1.075 548 I CA 1.349 62.657 61.300 0.013 0.000 1.334 548 I CB -1.449 36.566 38.000 0.025 0.000 1.040 548 I HN 0.055 nan 8.210 nan 0.000 0.405 549 A N 0.504 123.341 122.820 0.029 0.000 1.917 549 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 549 A C 2.237 179.838 177.584 0.028 0.000 1.182 549 A CA 1.907 53.968 52.037 0.040 0.000 0.633 549 A CB -0.685 18.344 19.000 0.048 0.000 0.819 549 A HN 0.543 nan 8.150 nan 0.000 0.448 550 E N -0.742 119.466 120.200 0.012 0.000 2.107 550 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 550 E C 2.089 178.695 176.600 0.009 0.000 0.982 550 E CA 1.116 57.521 56.400 0.009 0.000 0.809 550 E CB -0.116 29.583 29.700 -0.001 0.000 0.756 550 E HN 0.625 nan 8.360 nan 0.000 0.459 551 K N 0.727 121.132 120.400 0.008 0.000 2.032 551 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 551 K C 2.158 178.764 176.600 0.010 0.000 1.048 551 K CA 1.235 57.525 56.287 0.006 0.000 0.927 551 K CB -0.108 32.394 32.500 0.003 0.000 0.712 551 K HN 0.056 nan 8.250 nan 0.000 0.441 552 A N 0.944 123.776 122.820 0.020 0.000 1.902 552 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 552 A C 1.953 179.555 177.584 0.031 0.000 1.181 552 A CA 1.264 53.319 52.037 0.029 0.000 0.623 552 A CB -0.619 18.412 19.000 0.052 0.000 0.818 552 A HN 0.288 nan 8.150 nan 0.000 0.443 553 L N -0.109 121.133 121.223 0.031 0.000 2.633 553 L HA -0.062 4.278 4.340 -0.000 0.000 0.235 553 L C 0.507 177.387 176.870 0.017 0.000 1.163 553 L CA -0.032 54.824 54.840 0.027 0.000 0.859 553 L CB -0.557 41.517 42.059 0.024 0.000 0.973 553 L HN 0.335 nan 8.230 nan 0.000 0.451 557 E N 0.582 120.733 120.200 -0.081 0.000 2.292 557 E HA 0.689 5.039 4.350 -0.000 0.000 0.272 557 E C 0.546 177.104 176.600 -0.071 0.000 0.881 557 E CA -0.091 56.247 56.400 -0.102 0.000 0.754 557 E CB 1.739 31.397 29.700 -0.071 0.000 1.201 557 E HN 0.140 nan 8.360 nan 0.000 0.425 558 A N 3.017 125.793 122.820 -0.073 0.000 1.908 558 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 558 A C 2.017 179.595 177.584 -0.010 0.000 1.181 558 A CA 2.126 54.172 52.037 0.015 0.000 0.627 558 A CB -0.575 18.462 19.000 0.062 0.000 0.818 558 A HN 0.748 nan 8.150 nan 0.000 0.445 559 R N -0.667 119.815 120.500 -0.031 0.000 2.120 559 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 559 R C 1.511 177.778 176.300 -0.055 0.000 1.123 559 R CA 1.643 57.718 56.100 -0.043 0.000 0.975 559 R CB -0.407 29.871 30.300 -0.038 0.000 0.866 559 R HN 0.392 nan 8.270 nan 0.000 0.446 560 E N 1.208 121.380 120.200 -0.048 0.000 2.072 560 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 560 E C 2.161 178.728 176.600 -0.056 0.000 0.982 560 E CA 1.138 57.511 56.400 -0.046 0.000 0.803 560 E CB -0.176 29.502 29.700 -0.036 0.000 0.755 560 E HN 0.474 nan 8.360 nan 0.000 0.453 561 I N 1.222 121.760 120.570 -0.054 0.000 2.252 561 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 561 I C 2.232 178.247 176.117 -0.169 0.000 1.102 561 I CA 1.149 62.408 61.300 -0.067 0.000 1.385 561 I CB -0.267 37.735 38.000 0.003 0.000 1.064 561 I HN 0.078 nan 8.210 nan 0.000 0.414 562 E N 0.691 120.756 120.200 -0.226 0.000 2.077 562 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 562 E C 1.382 177.865 176.600 -0.194 0.000 0.989 562 E CA 0.754 56.960 56.400 -0.322 0.000 0.800 562 E CB -0.009 29.532 29.700 -0.265 0.000 0.746 562 E HN 0.326 nan 8.360 nan 0.000 0.452 567 D N 1.730 122.107 120.400 -0.038 0.000 2.123 567 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 567 D C 1.810 178.099 176.300 -0.018 0.000 0.992 567 D CA 1.282 55.267 54.000 -0.026 0.000 0.833 567 D CB -0.098 40.688 40.800 -0.025 0.000 0.954 567 D HN -0.012 nan 8.370 nan 0.000 0.455 568 V N 0.915 120.818 119.914 -0.019 0.000 2.287 568 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 568 V C 2.405 178.497 176.094 -0.003 0.000 1.053 568 V CA 1.105 63.401 62.300 -0.007 0.000 1.027 568 V CB -0.295 31.526 31.823 -0.003 0.000 0.646 568 V HN 0.104 nan 8.190 nan 0.000 0.447 569 I N -0.203 120.363 120.570 -0.007 0.000 2.226 569 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 569 I C 2.366 178.480 176.117 -0.005 0.000 1.100 569 I CA 1.446 62.745 61.300 -0.003 0.000 1.374 569 I CB -0.745 37.252 38.000 -0.006 0.000 1.057 569 I HN 0.276 nan 8.210 nan 0.000 0.413 570 K N 0.047 120.441 120.400 -0.009 0.000 2.026 570 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 570 K C 1.727 178.324 176.600 -0.006 0.000 1.048 570 K CA 1.622 57.904 56.287 -0.008 0.000 0.929 570 K CB -0.315 32.178 32.500 -0.011 0.000 0.713 570 K HN 0.238 nan 8.250 nan 0.000 0.439 571 D N -0.207 120.190 120.400 -0.005 0.000 2.228 571 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 571 D C 0.897 177.197 176.300 -0.001 0.000 0.988 571 D CA 1.052 55.051 54.000 -0.003 0.000 0.864 571 D CB 0.204 41.002 40.800 -0.002 0.000 0.928 571 D HN 0.171 nan 8.370 nan 0.000 0.469 572 I N -3.094 117.477 120.570 0.000 0.000 2.266 572 I HA -0.094 4.076 4.170 -0.000 0.000 0.316 572 I C 0.706 176.826 176.117 0.004 0.000 0.513 572 I CA 0.878 62.178 61.300 0.001 0.000 0.568 572 I CB -1.301 36.699 38.000 -0.000 0.000 4.123 572 I HN 0.153 nan 8.210 nan 0.000 1.053 573 G N 0.000 108.805 108.800 0.008 0.000 5.446 573 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 573 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 573 G CA 0.000 nan 45.100 nan 0.000 0.502 573 G HN 0.000 nan 8.290 nan 0.000 0.925