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 3hx0_1_K DATA FIRST_RESID 249 DATA SEQUENCE ATNHNLHITE KLEVLAKAYS VQGDKWRAAG YAKAINALKS FHKPVTSYQE DATA SEQUENCE ACSIPGIGKR MAEKIIEILE SGHLRKLDHI SESVPVLELF SNIWGAGTKT DATA SEQUENCE AQMWYQQGFR SLEDIRSQAS LTTQQAIGLK HYSDFLERMP REEATEIEQT DATA SEQUENCE VQKAAQAFNS GLLCVACGSY RRGKATCGDV DVLITHPDGR SHRGIFSRLL DATA SEQUENCE DSLRQEGFLT DDLVSQEENG QQQKYLGVCR LPGPGRRHRR LDIIVVPYSE DATA SEQUENCE FACALLYFTG SAAFNASMRA LAKTKGMSLS EHALSTAVVR NTHGAKVGPG DATA SEQUENCE RVLPTPTEKD VFRLLGLPYR EPAERDW 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 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.531 177.584 -0.089 0.000 1.274 249 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 249 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 250 T N 0.123 114.587 114.554 -0.149 0.000 2.802 250 T HA 0.414 4.765 4.350 0.001 0.000 0.305 250 T C 0.255 174.776 174.700 -0.299 0.000 1.053 250 T CA 0.613 62.615 62.100 -0.162 0.000 1.058 250 T CB -0.039 68.761 68.868 -0.112 0.000 0.988 250 T HN 0.444 nan 8.240 nan 0.000 0.539 251 N N 0.821 119.442 118.700 -0.131 0.000 2.400 251 N HA 0.037 4.778 4.740 0.001 0.000 0.267 251 N C 0.747 176.212 175.510 -0.075 0.000 1.208 251 N CA -0.155 52.850 53.050 -0.075 0.000 0.951 251 N CB 0.071 38.571 38.487 0.023 0.000 1.227 251 N HN 0.566 nan 8.380 nan 0.000 0.488 252 H N 2.176 121.297 119.070 0.085 0.000 2.567 252 H HA 0.050 4.606 4.556 0.001 0.000 0.276 252 H C -0.121 175.263 175.328 0.093 0.000 1.016 252 H CA 0.585 56.689 56.048 0.093 0.000 1.186 252 H CB 0.191 29.987 29.762 0.058 0.000 1.351 252 H HN 0.583 nan 8.280 nan 0.000 0.605 253 N N 0.566 119.302 118.700 0.062 0.000 2.497 253 N HA -0.011 4.730 4.740 0.001 0.000 0.284 253 N C 1.384 176.712 175.510 -0.304 0.000 1.459 253 N CA -0.069 52.838 53.050 -0.239 0.000 0.899 253 N CB 0.756 39.166 38.487 -0.129 0.000 1.316 253 N HN 0.126 nan 8.380 nan 0.000 0.500 254 L N 2.334 123.512 121.223 -0.075 0.000 2.043 254 L HA -0.198 4.142 4.340 0.001 0.000 0.212 254 L C 2.353 179.226 176.870 0.004 0.000 1.075 254 L CA 2.075 56.925 54.840 0.016 0.000 0.752 254 L CB -0.599 41.527 42.059 0.111 0.000 0.891 254 L HN 0.358 nan 8.230 nan 0.000 0.432 255 H N -1.443 117.647 119.070 0.033 0.000 2.489 255 H HA -0.087 4.469 4.556 0.001 0.000 0.293 255 H C 2.117 177.458 175.328 0.021 0.000 1.066 255 H CA 1.798 57.860 56.048 0.023 0.000 1.305 255 H CB -0.602 29.175 29.762 0.025 0.000 1.386 255 H HN 0.467 nan 8.280 nan 0.000 0.551 256 I N 1.359 121.776 120.570 -0.256 0.000 2.681 256 I HA -0.149 4.022 4.170 0.001 0.000 0.247 256 I C 2.784 178.859 176.117 -0.070 0.000 1.091 256 I CA 1.152 62.371 61.300 -0.135 0.000 1.442 256 I CB -0.405 37.484 38.000 -0.184 0.000 1.219 256 I HN 0.271 nan 8.210 nan 0.000 0.451 257 T N -0.030 114.472 114.554 -0.086 0.000 2.699 257 T HA -0.265 4.085 4.350 0.001 0.000 0.268 257 T C 1.987 176.678 174.700 -0.015 0.000 1.036 257 T CA 2.011 64.087 62.100 -0.041 0.000 1.147 257 T CB -0.996 67.847 68.868 -0.042 0.000 0.862 257 T HN 0.470 nan 8.240 nan 0.000 0.446 258 E N 2.011 122.204 120.200 -0.011 0.000 2.070 258 E HA -0.137 4.214 4.350 0.001 0.000 0.197 258 E C 2.429 179.027 176.600 -0.002 0.000 1.004 258 E CA 2.790 59.191 56.400 0.003 0.000 0.805 258 E CB -1.540 28.170 29.700 0.016 0.000 0.744 258 E HN 0.983 nan 8.360 nan 0.000 0.451 259 K N 0.545 120.943 120.400 -0.003 0.000 2.001 259 K HA 0.154 4.475 4.320 0.001 0.000 0.208 259 K C 2.481 179.081 176.600 0.000 0.000 1.048 259 K CA 1.274 57.558 56.287 -0.005 0.000 0.932 259 K CB -0.976 31.525 32.500 0.002 0.000 0.715 259 K HN 0.443 nan 8.250 nan 0.000 0.437 260 L N 0.607 121.844 121.223 0.023 0.000 1.971 260 L HA -0.271 4.070 4.340 0.001 0.000 0.215 260 L C 2.856 179.721 176.870 -0.008 0.000 1.072 260 L CA 2.088 56.961 54.840 0.055 0.000 0.758 260 L CB -0.696 41.436 42.059 0.121 0.000 0.889 260 L HN 0.523 nan 8.230 nan 0.000 0.433 261 E N -0.277 119.922 120.200 -0.002 0.000 2.197 261 E HA -0.272 4.079 4.350 0.001 0.000 0.205 261 E C 2.150 178.713 176.600 -0.062 0.000 1.029 261 E CA 1.779 58.166 56.400 -0.021 0.000 0.828 261 E CB -0.274 29.423 29.700 -0.005 0.000 0.737 261 E HN 0.346 nan 8.360 nan 0.000 0.464 262 V N 1.219 121.093 119.914 -0.066 0.000 2.287 262 V HA -0.289 3.832 4.120 0.001 0.000 0.248 262 V C 2.342 178.338 176.094 -0.163 0.000 1.053 262 V CA 1.689 63.936 62.300 -0.088 0.000 1.027 262 V CB -0.508 31.273 31.823 -0.071 0.000 0.646 262 V HN 0.284 nan 8.190 nan 0.000 0.447 263 L N -0.207 120.879 121.223 -0.229 0.000 2.017 263 L HA -0.194 4.146 4.340 0.001 0.000 0.208 263 L C 2.775 179.407 176.870 -0.396 0.000 1.073 263 L CA 1.584 56.169 54.840 -0.425 0.000 0.745 263 L CB -0.871 40.894 42.059 -0.490 0.000 0.894 263 L HN 0.385 nan 8.230 nan 0.000 0.432 264 A N 0.611 123.243 122.820 -0.314 0.000 1.852 264 A HA -0.303 4.017 4.320 0.001 0.000 0.217 264 A C 2.250 179.789 177.584 -0.075 0.000 1.215 264 A CA 2.333 54.277 52.037 -0.156 0.000 0.641 264 A CB -0.647 18.319 19.000 -0.055 0.000 0.838 264 A HN 0.360 nan 8.150 nan 0.000 0.450 265 K N -0.379 119.977 120.400 -0.075 0.000 2.211 265 K HA -0.093 4.228 4.320 0.001 0.000 0.204 265 K C 2.192 178.748 176.600 -0.073 0.000 1.047 265 K CA 1.050 57.306 56.287 -0.052 0.000 0.935 265 K CB -0.341 32.136 32.500 -0.039 0.000 0.728 265 K HN 0.510 nan 8.250 nan 0.000 0.452 266 A N 0.791 123.526 122.820 -0.142 0.000 1.840 266 A HA -0.136 4.185 4.320 0.001 0.000 0.214 266 A C 1.851 179.345 177.584 -0.150 0.000 1.198 266 A CA 1.083 53.005 52.037 -0.191 0.000 0.608 266 A CB -0.779 18.026 19.000 -0.324 0.000 0.839 266 A HN 0.192 nan 8.150 nan 0.000 0.443 267 Y N 0.483 120.705 120.300 -0.129 0.000 2.165 267 Y HA -0.188 4.363 4.550 0.001 0.000 0.286 267 Y C 3.173 179.023 175.900 -0.082 0.000 1.155 267 Y CA 1.105 59.144 58.100 -0.102 0.000 1.164 267 Y CB -0.919 37.471 38.460 -0.116 0.000 0.978 267 Y HN 0.356 nan 8.280 nan 0.000 0.513 268 S N 0.023 115.770 115.700 0.079 0.000 2.392 268 S HA -0.214 4.256 4.470 0.001 0.000 0.225 268 S C 2.275 176.866 174.600 -0.015 0.000 1.041 268 S CA 2.443 60.648 58.200 0.009 0.000 1.100 268 S CB -1.023 62.170 63.200 -0.011 0.000 1.029 268 S HN 0.344 nan 8.310 nan 0.000 0.424 269 V N 0.198 120.101 119.914 -0.018 0.000 2.982 269 V HA -0.121 4.000 4.120 0.001 0.000 0.265 269 V C 2.001 178.080 176.094 -0.026 0.000 1.122 269 V CA 1.997 64.285 62.300 -0.019 0.000 1.143 269 V CB -1.131 30.685 31.823 -0.012 0.000 0.726 269 V HN 0.552 nan 8.190 nan 0.000 0.507 270 Q N 0.526 120.314 119.800 -0.020 0.000 2.302 270 Q HA 0.334 4.674 4.340 0.001 0.000 0.202 270 Q C 1.982 177.971 176.000 -0.019 0.000 0.936 270 Q CA 0.996 56.785 55.803 -0.023 0.000 0.886 270 Q CB 0.536 29.273 28.738 -0.001 0.000 0.986 270 Q HN 0.854 nan 8.270 nan 0.000 0.487 271 G N 0.433 109.222 108.800 -0.018 0.000 3.006 271 G HA2 -0.179 3.782 3.960 0.001 0.000 0.195 271 G HA3 -0.179 3.782 3.960 0.001 0.000 0.195 271 G C -0.077 174.796 174.900 -0.046 0.000 1.034 271 G CA -0.265 44.812 45.100 -0.039 0.000 0.807 271 G HN 0.229 nan 8.290 nan 0.000 0.469 272 D N 2.376 122.773 120.400 -0.004 0.000 2.541 272 D HA 0.463 5.104 4.640 0.001 0.000 0.231 272 D C 1.830 178.098 176.300 -0.054 0.000 1.163 272 D CA 0.974 54.965 54.000 -0.016 0.000 1.077 272 D CB 0.543 41.336 40.800 -0.012 0.000 1.110 272 D HN 0.624 nan 8.370 nan 0.000 0.499 273 K N 1.816 122.117 120.400 -0.165 0.000 2.063 273 K HA -0.180 4.141 4.320 0.001 0.000 0.208 273 K C 1.892 178.327 176.600 -0.276 0.000 1.048 273 K CA 1.164 57.262 56.287 -0.315 0.000 0.928 273 K CB -1.154 30.997 32.500 -0.580 0.000 0.713 273 K HN 0.557 nan 8.250 nan 0.000 0.442 274 W N -0.048 121.239 121.300 -0.020 0.000 2.518 274 W HA 0.095 4.755 4.660 0.001 0.000 0.273 274 W C 2.566 179.067 176.519 -0.030 0.000 1.247 274 W CA 0.577 57.906 57.345 -0.027 0.000 1.288 274 W CB 0.276 29.714 29.460 -0.037 0.000 1.107 274 W HN 0.258 nan 8.180 nan 0.000 0.586 275 R N 0.841 121.432 120.500 0.151 0.000 2.073 275 R HA -0.092 4.248 4.340 0.001 0.000 0.229 275 R C 2.272 178.684 176.300 0.185 0.000 1.120 275 R CA 1.553 57.688 56.100 0.059 0.000 0.967 275 R CB -0.467 29.721 30.300 -0.187 0.000 0.862 275 R HN 0.092 nan 8.270 nan 0.000 0.436 276 A N 0.777 123.676 122.820 0.132 0.000 1.902 276 A HA -0.077 4.243 4.320 0.001 0.000 0.217 276 A C 2.336 180.023 177.584 0.172 0.000 1.181 276 A CA 1.568 53.699 52.037 0.158 0.000 0.623 276 A CB -0.752 18.288 19.000 0.066 0.000 0.818 276 A HN 0.512 nan 8.150 nan 0.000 0.443 277 A N -0.399 122.510 122.820 0.149 0.000 1.972 277 A HA 0.110 4.431 4.320 0.001 0.000 0.219 277 A C 2.350 180.025 177.584 0.151 0.000 1.169 277 A CA 1.956 54.095 52.037 0.170 0.000 0.635 277 A CB -1.324 17.871 19.000 0.324 0.000 0.810 277 A HN 0.685 nan 8.150 nan 0.000 0.446 278 G N -1.246 107.644 108.800 0.150 0.000 2.484 278 G HA2 -0.213 3.747 3.960 0.001 0.000 0.215 278 G HA3 -0.213 3.747 3.960 0.001 0.000 0.215 278 G C 1.426 176.331 174.900 0.008 0.000 1.219 278 G CA 1.200 46.321 45.100 0.035 0.000 0.791 278 G HN 0.508 nan 8.290 nan 0.000 0.550 279 Y N 1.533 121.827 120.300 -0.011 0.000 2.114 279 Y HA -0.120 4.430 4.550 0.001 0.000 0.282 279 Y C 3.272 179.147 175.900 -0.042 0.000 1.165 279 Y CA 1.248 59.339 58.100 -0.014 0.000 1.148 279 Y CB -0.734 37.747 38.460 0.034 0.000 0.972 279 Y HN 0.275 nan 8.280 nan 0.000 0.504 280 A N 0.526 123.436 122.820 0.150 0.000 1.869 280 A HA -0.353 3.967 4.320 0.001 0.000 0.218 280 A C 2.380 179.932 177.584 -0.052 0.000 1.203 280 A CA 3.381 55.443 52.037 0.042 0.000 0.638 280 A CB -1.466 17.565 19.000 0.051 0.000 0.831 280 A HN 0.439 nan 8.150 nan 0.000 0.450 281 K N -0.881 119.492 120.400 -0.045 0.000 2.103 281 K HA 0.080 4.400 4.320 0.001 0.000 0.207 281 K C 2.411 178.907 176.600 -0.173 0.000 1.048 281 K CA 2.309 58.529 56.287 -0.110 0.000 0.930 281 K CB -1.452 31.006 32.500 -0.069 0.000 0.716 281 K HN 1.052 nan 8.250 nan 0.000 0.444 282 A N 1.037 123.775 122.820 -0.137 0.000 1.855 282 A HA 0.035 4.355 4.320 0.001 0.000 0.215 282 A C 2.422 179.900 177.584 -0.176 0.000 1.191 282 A CA 1.516 53.456 52.037 -0.162 0.000 0.613 282 A CB -0.324 18.581 19.000 -0.157 0.000 0.829 282 A HN 0.498 nan 8.150 nan 0.000 0.442 283 I N 0.168 120.661 120.570 -0.129 0.000 2.315 283 I HA -0.296 3.875 4.170 0.001 0.000 0.251 283 I C 1.998 177.946 176.117 -0.283 0.000 1.125 283 I CA 1.449 62.666 61.300 -0.138 0.000 1.392 283 I CB -0.526 37.434 38.000 -0.067 0.000 1.065 283 I HN 0.312 nan 8.210 nan 0.000 0.424 284 N N 0.911 119.340 118.700 -0.452 0.000 2.207 284 N HA -0.013 4.727 4.740 0.001 0.000 0.182 284 N C 1.932 176.988 175.510 -0.756 0.000 1.020 284 N CA 1.348 53.812 53.050 -0.976 0.000 0.858 284 N CB -0.306 37.451 38.487 -1.217 0.000 0.991 284 N HN 0.296 nan 8.380 nan 0.000 0.427 285 A N 0.785 123.345 122.820 -0.433 0.000 1.933 285 A HA -0.063 4.258 4.320 0.001 0.000 0.218 285 A C 2.192 179.686 177.584 -0.150 0.000 1.175 285 A CA 0.946 52.839 52.037 -0.240 0.000 0.628 285 A CB -0.722 18.158 19.000 -0.200 0.000 0.814 285 A HN 0.213 nan 8.150 nan 0.000 0.444 286 L N -0.665 120.455 121.223 -0.172 0.000 1.994 286 L HA -0.225 4.115 4.340 0.001 0.000 0.208 286 L C 2.630 179.523 176.870 0.039 0.000 1.071 286 L CA 1.885 56.671 54.840 -0.091 0.000 0.745 286 L CB -0.516 41.479 42.059 -0.105 0.000 0.892 286 L HN 0.352 nan 8.230 nan 0.000 0.431 287 K N 0.132 120.523 120.400 -0.014 0.000 2.034 287 K HA -0.234 4.087 4.320 0.001 0.000 0.214 287 K C 2.222 178.970 176.600 0.246 0.000 1.051 287 K CA 1.897 58.248 56.287 0.107 0.000 0.931 287 K CB -0.571 32.008 32.500 0.131 0.000 0.715 287 K HN 0.413 nan 8.250 nan 0.000 0.446 288 S N 1.184 117.070 115.700 0.310 0.000 2.595 288 S HA -0.048 4.422 4.470 0.001 0.000 0.235 288 S C 0.637 175.464 174.600 0.379 0.000 0.974 288 S CA 0.220 58.658 58.200 0.397 0.000 0.942 288 S CB -0.638 62.856 63.200 0.491 0.000 0.766 288 S HN 0.229 nan 8.310 nan 0.000 0.536 289 F N 2.616 122.651 119.950 0.141 0.000 2.553 289 F HA 0.060 4.588 4.527 0.001 0.000 0.356 289 F C 1.986 177.897 175.800 0.185 0.000 1.142 289 F CA -0.476 57.599 58.000 0.124 0.000 1.322 289 F CB 0.762 39.774 39.000 0.021 0.000 1.126 289 F HN 0.427 nan 8.300 nan 0.000 0.599 290 H N 2.765 121.651 119.070 -0.308 0.000 2.543 290 H HA 0.319 4.875 4.556 0.001 0.000 0.269 290 H C -0.148 174.925 175.328 -0.424 0.000 1.005 290 H CA 0.687 56.579 56.048 -0.261 0.000 1.146 290 H CB -0.606 29.003 29.762 -0.255 0.000 1.353 290 H HN 0.537 nan 8.280 nan 0.000 0.595 291 K N 0.794 120.645 120.400 -0.916 0.000 2.735 291 K HA 0.408 4.729 4.320 0.001 0.000 0.295 291 K C -3.413 173.024 176.600 -0.273 0.000 1.052 291 K CA -1.062 54.795 56.287 -0.716 0.000 0.853 291 K CB 0.318 32.345 32.500 -0.788 0.000 1.535 291 K HN 0.098 nan 8.250 nan 0.000 0.383 292 P HA 0.563 nan 4.420 nan 0.000 0.286 292 P C 0.167 177.550 177.300 0.138 0.000 1.269 292 P CA -0.100 63.064 63.100 0.107 0.000 0.787 292 P CB 0.682 32.464 31.700 0.137 0.000 0.920 293 V N 3.542 123.569 119.914 0.188 0.000 2.599 293 V HA 0.072 4.193 4.120 0.001 0.000 0.300 293 V C 1.592 177.751 176.094 0.108 0.000 1.034 293 V CA 1.392 63.781 62.300 0.149 0.000 1.115 293 V CB -0.345 31.509 31.823 0.052 0.000 0.934 293 V HN 0.752 nan 8.190 nan 0.000 0.485 294 T N 0.379 114.990 114.554 0.095 0.000 3.114 294 T HA 0.277 4.628 4.350 0.001 0.000 0.240 294 T C 0.954 175.699 174.700 0.076 0.000 0.983 294 T CA 0.814 62.961 62.100 0.079 0.000 1.151 294 T CB -0.096 68.811 68.868 0.065 0.000 0.974 294 T HN 1.653 nan 8.240 nan 0.000 0.442 295 S N -0.261 115.483 115.700 0.075 0.000 2.664 295 S HA 0.546 5.017 4.470 0.001 0.000 0.304 295 S C 0.536 175.194 174.600 0.097 0.000 1.099 295 S CA -0.812 57.443 58.200 0.092 0.000 1.003 295 S CB 1.333 64.586 63.200 0.088 0.000 1.092 295 S HN 0.286 nan 8.310 nan 0.000 0.525 296 Y N 1.039 121.342 120.300 0.006 0.000 2.089 296 Y HA -0.191 4.360 4.550 0.001 0.000 0.282 296 Y C 2.810 178.701 175.900 -0.014 0.000 1.139 296 Y CA 2.424 60.520 58.100 -0.007 0.000 1.123 296 Y CB -0.578 37.879 38.460 -0.005 0.000 0.980 296 Y HN 0.917 nan 8.280 nan 0.000 0.493 297 Q N 0.346 120.230 119.800 0.139 0.000 2.096 297 Q HA -0.349 3.992 4.340 0.001 0.000 0.208 297 Q C 2.343 178.298 176.000 -0.075 0.000 0.993 297 Q CA 2.428 58.247 55.803 0.027 0.000 0.862 297 Q CB -0.450 28.348 28.738 0.099 0.000 0.915 297 Q HN 0.747 nan 8.270 nan 0.000 0.416 298 E N -0.520 119.664 120.200 -0.027 0.000 2.085 298 E HA -0.234 4.116 4.350 0.001 0.000 0.194 298 E C 1.814 178.335 176.600 -0.131 0.000 0.994 298 E CA 1.104 57.489 56.400 -0.025 0.000 0.801 298 E CB -0.248 29.480 29.700 0.047 0.000 0.743 298 E HN 0.514 nan 8.360 nan 0.000 0.453 299 A N 0.221 122.927 122.820 -0.190 0.000 2.024 299 A HA -0.194 4.126 4.320 0.001 0.000 0.220 299 A C 2.288 179.683 177.584 -0.314 0.000 1.164 299 A CA 1.402 53.274 52.037 -0.275 0.000 0.643 299 A CB -0.683 18.153 19.000 -0.273 0.000 0.806 299 A HN 0.524 nan 8.150 nan 0.000 0.451 300 C N 0.011 119.120 119.300 -0.318 0.000 2.539 300 C HA 0.054 4.514 4.460 0.001 0.000 0.268 300 C C 2.990 177.873 174.990 -0.178 0.000 1.395 300 C CA 0.783 59.639 59.018 -0.270 0.000 1.757 300 C CB -1.220 26.354 27.740 -0.276 0.000 1.851 300 C HN 0.795 nan 8.230 nan 0.000 0.545 301 S N 0.133 115.740 115.700 -0.155 0.000 2.527 301 S HA 0.133 4.603 4.470 0.001 0.000 0.222 301 S C 0.244 174.769 174.600 -0.126 0.000 0.985 301 S CA 0.421 58.564 58.200 -0.095 0.000 0.921 301 S CB -0.483 62.701 63.200 -0.026 0.000 0.772 301 S HN 0.405 nan 8.310 nan 0.000 0.529 302 I N 4.598 125.028 120.570 -0.233 0.000 2.301 302 I HA 0.337 4.507 4.170 0.001 0.000 0.292 302 I C -2.205 173.796 176.117 -0.193 0.000 1.046 302 I CA -2.698 58.435 61.300 -0.278 0.000 1.282 302 I CB 0.614 38.313 38.000 -0.500 0.000 1.409 302 I HN 0.056 nan 8.210 nan 0.000 0.484 303 P HA 0.109 nan 4.420 nan 0.000 0.264 303 P C 0.774 178.000 177.300 -0.123 0.000 1.193 303 P CA 0.485 63.523 63.100 -0.104 0.000 0.763 303 P CB 0.854 32.517 31.700 -0.062 0.000 0.810 304 G N 2.630 111.353 108.800 -0.128 0.000 2.184 304 G HA2 -0.153 3.807 3.960 0.001 0.000 0.206 304 G HA3 -0.153 3.807 3.960 0.001 0.000 0.206 304 G C -0.113 174.688 174.900 -0.166 0.000 0.995 304 G CA -0.360 44.657 45.100 -0.139 0.000 0.651 304 G HN 0.508 nan 8.290 nan 0.000 0.511 305 I N 1.123 121.586 120.570 -0.179 0.000 2.436 305 I HA 0.667 4.837 4.170 0.001 0.000 0.289 305 I C 0.707 176.710 176.117 -0.190 0.000 1.010 305 I CA -0.507 60.672 61.300 -0.201 0.000 1.098 305 I CB 1.945 39.807 38.000 -0.230 0.000 1.266 305 I HN 0.181 nan 8.210 nan 0.000 0.434 306 G N 3.625 112.315 108.800 -0.183 0.000 3.042 306 G HA2 0.379 4.340 3.960 0.001 0.000 0.278 306 G HA3 0.379 4.340 3.960 0.001 0.000 0.278 306 G C 0.273 175.089 174.900 -0.141 0.000 1.371 306 G CA -0.536 44.472 45.100 -0.153 0.000 1.009 306 G HN 0.591 nan 8.290 nan 0.000 0.523 307 K N -0.556 119.797 120.400 -0.077 0.000 2.107 307 K HA -0.210 4.111 4.320 0.001 0.000 0.211 307 K C 2.578 179.208 176.600 0.050 0.000 1.049 307 K CA 1.747 58.050 56.287 0.028 0.000 0.927 307 K CB -0.079 32.461 32.500 0.067 0.000 0.714 307 K HN 0.342 nan 8.250 nan 0.000 0.452 308 R N -0.395 120.095 120.500 -0.016 0.000 2.115 308 R HA -0.030 4.311 4.340 0.001 0.000 0.226 308 R C 2.209 178.483 176.300 -0.043 0.000 1.100 308 R CA 1.053 57.143 56.100 -0.017 0.000 0.980 308 R CB -0.166 30.104 30.300 -0.051 0.000 0.875 308 R HN 0.133 nan 8.270 nan 0.000 0.445 309 M N 0.497 120.029 119.600 -0.114 0.000 2.248 309 M HA 0.119 4.599 4.480 0.001 0.000 0.265 309 M C 2.073 178.321 176.300 -0.087 0.000 1.079 309 M CA 1.250 56.463 55.300 -0.145 0.000 1.150 309 M CB -0.139 32.328 32.600 -0.222 0.000 1.366 309 M HN 0.105 nan 8.290 nan 0.000 0.433 310 A N 0.058 122.802 122.820 -0.126 0.000 1.902 310 A HA -0.084 4.237 4.320 0.001 0.000 0.217 310 A C 2.145 179.790 177.584 0.103 0.000 1.181 310 A CA 2.355 54.282 52.037 -0.184 0.000 0.623 310 A CB -1.546 17.067 19.000 -0.644 0.000 0.818 310 A HN 0.587 nan 8.150 nan 0.000 0.443 311 E N 0.496 120.849 120.200 0.256 0.000 2.118 311 E HA -0.233 4.117 4.350 0.001 0.000 0.195 311 E C 1.917 178.604 176.600 0.145 0.000 0.992 311 E CA 1.789 58.351 56.400 0.271 0.000 0.804 311 E CB -0.738 29.066 29.700 0.173 0.000 0.741 311 E HN 0.793 nan 8.360 nan 0.000 0.458 312 K N -0.782 119.679 120.400 0.102 0.000 2.365 312 K HA 0.248 4.569 4.320 0.001 0.000 0.197 312 K C 2.152 178.801 176.600 0.083 0.000 1.042 312 K CA 0.731 57.074 56.287 0.093 0.000 0.987 312 K CB 0.124 32.691 32.500 0.111 0.000 0.779 312 K HN 0.389 nan 8.250 nan 0.000 0.484 313 I N 0.872 121.481 120.570 0.066 0.000 2.406 313 I HA -0.200 3.970 4.170 0.001 0.000 0.249 313 I C 1.906 178.069 176.117 0.076 0.000 1.122 313 I CA 0.731 62.058 61.300 0.045 0.000 1.431 313 I CB -0.059 37.937 38.000 -0.007 0.000 1.087 313 I HN 0.081 nan 8.210 nan 0.000 0.424 314 I N 0.727 121.367 120.570 0.116 0.000 2.353 314 I HA -0.222 3.949 4.170 0.001 0.000 0.248 314 I C 2.463 178.635 176.117 0.092 0.000 1.119 314 I CA 1.336 62.708 61.300 0.119 0.000 1.417 314 I CB -1.105 36.992 38.000 0.161 0.000 1.078 314 I HN 0.362 nan 8.210 nan 0.000 0.421 315 E N 1.126 121.379 120.200 0.088 0.000 2.267 315 E HA -0.199 4.152 4.350 0.001 0.000 0.197 315 E C 2.208 178.865 176.600 0.095 0.000 0.998 315 E CA 1.025 57.473 56.400 0.080 0.000 0.830 315 E CB 0.138 29.883 29.700 0.076 0.000 0.751 315 E HN 0.488 nan 8.360 nan 0.000 0.491 316 I N 0.037 120.663 120.570 0.094 0.000 2.628 316 I HA -0.156 4.015 4.170 0.001 0.000 0.255 316 I C 2.255 178.432 176.117 0.100 0.000 1.119 316 I CA 0.247 61.605 61.300 0.096 0.000 1.448 316 I CB -0.084 37.963 38.000 0.079 0.000 1.133 316 I HN 0.125 nan 8.210 nan 0.000 0.438 317 L N 0.693 121.974 121.223 0.098 0.000 2.083 317 L HA -0.196 4.144 4.340 0.001 0.000 0.209 317 L C 2.351 179.271 176.870 0.083 0.000 1.083 317 L CA 1.591 56.493 54.840 0.102 0.000 0.752 317 L CB -0.386 41.731 42.059 0.097 0.000 0.899 317 L HN 0.320 nan 8.230 nan 0.000 0.433 318 E N -0.682 119.563 120.200 0.075 0.000 2.033 318 E HA -0.042 4.308 4.350 0.001 0.000 0.194 318 E C 1.943 178.581 176.600 0.064 0.000 0.960 318 E CA 0.797 57.233 56.400 0.061 0.000 0.842 318 E CB -0.155 29.575 29.700 0.050 0.000 0.816 318 E HN 0.144 nan 8.360 nan 0.000 0.468 319 S N 0.289 116.032 115.700 0.070 0.000 2.584 319 S HA 0.016 4.487 4.470 0.001 0.000 0.240 319 S C 1.183 175.855 174.600 0.121 0.000 0.975 319 S CA 0.594 58.844 58.200 0.083 0.000 0.949 319 S CB -0.435 62.812 63.200 0.078 0.000 0.761 319 S HN 0.585 nan 8.310 nan 0.000 0.536 320 G N 1.728 110.591 108.800 0.105 0.000 2.416 320 G HA2 -0.269 3.691 3.960 0.001 0.000 0.301 320 G HA3 -0.269 3.691 3.960 0.001 0.000 0.301 320 G C 0.081 175.052 174.900 0.119 0.000 0.985 320 G CA 0.977 46.135 45.100 0.097 0.000 0.934 320 G HN 0.601 nan 8.290 nan 0.000 0.513 321 H N -2.066 117.032 119.070 0.047 0.000 3.054 321 H HA 0.651 5.208 4.556 0.001 0.000 0.271 321 H C -1.205 174.149 175.328 0.044 0.000 1.551 321 H CA -0.444 55.630 56.048 0.044 0.000 1.196 321 H CB 1.455 31.241 29.762 0.039 0.000 1.867 321 H HN 0.543 nan 8.280 nan 0.000 0.637 322 L N 1.561 123.099 121.223 0.524 0.000 2.408 322 L HA 0.261 4.601 4.340 0.001 0.000 0.260 322 L C 1.219 178.249 176.870 0.266 0.000 1.305 322 L CA 0.705 55.706 54.840 0.268 0.000 0.850 322 L CB -0.441 41.711 42.059 0.154 0.000 1.004 322 L HN 0.845 nan 8.230 nan 0.000 0.506 323 R N 1.341 121.914 120.500 0.122 0.000 2.198 323 R HA -0.265 4.076 4.340 0.001 0.000 0.258 323 R C 1.757 178.118 176.300 0.101 0.000 1.173 323 R CA 2.365 58.493 56.100 0.046 0.000 0.991 323 R CB -1.075 29.197 30.300 -0.048 0.000 0.879 323 R HN 0.605 nan 8.270 nan 0.000 0.460 324 K N 0.456 120.870 120.400 0.025 0.000 2.160 324 K HA 0.017 4.338 4.320 0.001 0.000 0.206 324 K C 1.981 178.626 176.600 0.074 0.000 1.047 324 K CA 1.567 57.857 56.287 0.004 0.000 0.930 324 K CB -0.392 32.117 32.500 0.016 0.000 0.720 324 K HN 0.547 nan 8.250 nan 0.000 0.450 325 L N 0.335 121.616 121.223 0.097 0.000 2.362 325 L HA -0.121 4.219 4.340 0.001 0.000 0.219 325 L C 1.094 178.024 176.870 0.099 0.000 1.134 325 L CA 0.932 55.812 54.840 0.066 0.000 0.807 325 L CB -0.216 41.884 42.059 0.069 0.000 0.927 325 L HN 0.185 nan 8.230 nan 0.000 0.447 326 D N -1.533 118.980 120.400 0.189 0.000 2.350 326 D HA -0.028 4.613 4.640 0.001 0.000 0.213 326 D C 0.894 177.209 176.300 0.024 0.000 1.031 326 D CA 0.617 54.690 54.000 0.121 0.000 0.861 326 D CB 0.297 41.163 40.800 0.110 0.000 0.926 326 D HN 0.422 nan 8.370 nan 0.000 0.520 327 H N -0.215 118.846 119.070 -0.016 0.000 2.592 327 H HA 0.313 4.870 4.556 0.001 0.000 0.279 327 H C 0.514 175.817 175.328 -0.042 0.000 1.089 327 H CA -0.285 55.749 56.048 -0.023 0.000 1.150 327 H CB 0.450 30.203 29.762 -0.014 0.000 1.575 327 H HN 0.027 nan 8.280 nan 0.000 0.547 328 I N 0.618 121.209 120.570 0.036 0.000 2.634 328 I HA -0.037 4.134 4.170 0.001 0.000 0.284 328 I C 1.055 177.146 176.117 -0.044 0.000 1.124 328 I CA -0.189 61.085 61.300 -0.044 0.000 1.417 328 I CB 0.778 38.727 38.000 -0.086 0.000 1.396 328 I HN 0.166 nan 8.210 nan 0.000 0.571 329 S N 3.580 119.243 115.700 -0.062 0.000 2.560 329 S HA -0.075 4.395 4.470 0.001 0.000 0.276 329 S C 1.237 175.806 174.600 -0.050 0.000 1.350 329 S CA -0.087 58.078 58.200 -0.058 0.000 1.024 329 S CB 0.463 63.612 63.200 -0.085 0.000 0.864 329 S HN 0.762 nan 8.310 nan 0.000 0.536 330 E N 1.594 121.777 120.200 -0.029 0.000 2.442 330 E HA 0.043 4.394 4.350 0.001 0.000 0.195 330 E C 1.483 178.101 176.600 0.030 0.000 1.030 330 E CA 0.594 56.996 56.400 0.004 0.000 0.869 330 E CB -0.141 29.578 29.700 0.031 0.000 0.857 330 E HN 0.472 nan 8.360 nan 0.000 0.505 331 S N 0.757 116.435 115.700 -0.037 0.000 2.406 331 S HA -0.081 4.389 4.470 0.001 0.000 0.228 331 S C 2.020 176.590 174.600 -0.051 0.000 1.020 331 S CA 0.762 58.911 58.200 -0.085 0.000 0.965 331 S CB -0.127 62.744 63.200 -0.548 0.000 0.798 331 S HN 0.150 nan 8.310 nan 0.000 0.488 332 V N 2.972 122.840 119.914 -0.076 0.000 2.242 332 V HA -0.267 3.854 4.120 0.001 0.000 0.257 332 V C -0.473 175.597 176.094 -0.039 0.000 1.073 332 V CA 2.326 64.587 62.300 -0.066 0.000 1.058 332 V CB -2.021 29.757 31.823 -0.075 0.000 0.664 332 V HN 0.346 nan 8.190 nan 0.000 0.451 333 P HA -0.127 nan 4.420 nan 0.000 0.214 333 P C 1.898 179.158 177.300 -0.066 0.000 1.163 333 P CA 1.688 64.773 63.100 -0.024 0.000 0.889 333 P CB -0.157 31.535 31.700 -0.013 0.000 0.790 334 V N -0.587 119.278 119.914 -0.082 0.000 2.287 334 V HA -0.244 3.877 4.120 0.001 0.000 0.248 334 V C 2.494 178.328 176.094 -0.433 0.000 1.053 334 V CA 1.742 63.863 62.300 -0.298 0.000 1.027 334 V CB -1.399 30.354 31.823 -0.116 0.000 0.646 334 V HN 0.070 nan 8.190 nan 0.000 0.447 335 L N -0.127 121.024 121.223 -0.120 0.000 2.046 335 L HA -0.224 4.117 4.340 0.001 0.000 0.208 335 L C 2.650 179.547 176.870 0.045 0.000 1.077 335 L CA 2.218 57.050 54.840 -0.013 0.000 0.747 335 L CB -0.595 41.454 42.059 -0.016 0.000 0.896 335 L HN 0.465 nan 8.230 nan 0.000 0.432 336 E N 0.497 120.707 120.200 0.017 0.000 2.072 336 E HA -0.265 4.086 4.350 0.001 0.000 0.191 336 E C 2.258 178.946 176.600 0.147 0.000 0.985 336 E CA 0.936 57.377 56.400 0.068 0.000 0.801 336 E CB -0.028 29.694 29.700 0.038 0.000 0.750 336 E HN 0.270 nan 8.360 nan 0.000 0.452 337 L N 0.390 121.674 121.223 0.103 0.000 2.042 337 L HA -0.166 4.174 4.340 0.001 0.000 0.210 337 L C 2.035 179.188 176.870 0.471 0.000 1.076 337 L CA 1.799 56.772 54.840 0.221 0.000 0.749 337 L CB -0.529 41.556 42.059 0.044 0.000 0.893 337 L HN 0.268 nan 8.230 nan 0.000 0.432 338 F N -0.902 119.209 119.950 0.267 0.000 2.163 338 F HA -0.197 4.330 4.527 0.001 0.000 0.297 338 F C 2.717 178.720 175.800 0.337 0.000 1.094 338 F CA 0.598 58.821 58.000 0.371 0.000 1.290 338 F CB -0.575 38.723 39.000 0.497 0.000 1.017 338 F HN 0.311 nan 8.300 nan 0.000 0.483 339 S N 0.282 116.228 115.700 0.411 0.000 2.400 339 S HA -0.203 4.268 4.470 0.001 0.000 0.232 339 S C 1.402 176.130 174.600 0.214 0.000 1.025 339 S CA 1.197 59.534 58.200 0.228 0.000 0.993 339 S CB -0.693 62.581 63.200 0.125 0.000 0.808 339 S HN 0.337 nan 8.310 nan 0.000 0.478 340 N N 1.492 120.363 118.700 0.285 0.000 2.609 340 N HA 0.146 4.886 4.740 0.001 0.000 0.190 340 N C 0.128 175.799 175.510 0.268 0.000 1.157 340 N CA 0.440 53.623 53.050 0.221 0.000 0.918 340 N CB -0.347 38.258 38.487 0.198 0.000 0.978 340 N HN 0.574 nan 8.380 nan 0.000 0.448 341 I N 0.434 121.245 120.570 0.400 0.000 2.416 341 I HA 0.019 4.189 4.170 0.001 0.000 0.288 341 I C 0.310 176.617 176.117 0.317 0.000 1.051 341 I CA -0.713 60.848 61.300 0.434 0.000 1.375 341 I CB 0.519 38.793 38.000 0.456 0.000 1.407 341 I HN 0.025 nan 8.210 nan 0.000 0.516 342 W N 7.038 128.458 121.300 0.200 0.000 2.469 342 W HA 0.365 5.025 4.660 0.001 0.000 0.321 342 W C 1.150 177.722 176.519 0.090 0.000 1.415 342 W CA 1.188 58.589 57.345 0.093 0.000 1.308 342 W CB 0.467 29.936 29.460 0.014 0.000 1.368 342 W HN 0.778 nan 8.180 nan 0.000 0.546 343 G N 3.346 111.987 108.800 -0.264 0.000 2.184 343 G HA2 -0.012 3.949 3.960 0.001 0.000 0.206 343 G HA3 -0.012 3.949 3.960 0.001 0.000 0.206 343 G C -0.331 174.529 174.900 -0.068 0.000 0.995 343 G CA -0.303 44.707 45.100 -0.149 0.000 0.651 343 G HN 1.201 nan 8.290 nan 0.000 0.511 344 A N -0.056 122.740 122.820 -0.039 0.000 2.330 344 A HA 0.937 5.258 4.320 0.001 0.000 0.313 344 A C 0.530 178.071 177.584 -0.072 0.000 1.124 344 A CA 0.660 52.679 52.037 -0.029 0.000 0.774 344 A CB 1.424 20.517 19.000 0.155 0.000 1.198 344 A HN 1.666 nan 8.150 nan 0.000 0.465 345 G N 0.046 108.770 108.800 -0.127 0.000 3.175 345 G HA2 0.475 4.436 3.960 0.001 0.000 0.255 345 G HA3 0.475 4.436 3.960 0.001 0.000 0.255 345 G C 0.747 175.592 174.900 -0.092 0.000 1.352 345 G CA 0.447 45.483 45.100 -0.108 0.000 1.037 345 G HN 0.516 nan 8.290 nan 0.000 0.556 346 T N 0.863 115.369 114.554 -0.080 0.000 2.620 346 T HA -0.174 4.176 4.350 0.001 0.000 0.267 346 T C 2.435 177.086 174.700 -0.081 0.000 1.044 346 T CA 1.729 63.791 62.100 -0.063 0.000 1.161 346 T CB -0.180 68.645 68.868 -0.070 0.000 0.862 346 T HN 0.308 nan 8.240 nan 0.000 0.438 347 K N 0.987 121.322 120.400 -0.108 0.000 1.978 347 K HA -0.058 4.263 4.320 0.001 0.000 0.214 347 K C 2.607 179.090 176.600 -0.196 0.000 1.049 347 K CA 1.609 57.822 56.287 -0.123 0.000 0.939 347 K CB -1.426 31.004 32.500 -0.117 0.000 0.721 347 K HN 0.346 nan 8.250 nan 0.000 0.441 348 T N 1.831 116.208 114.554 -0.296 0.000 2.778 348 T HA -0.165 4.185 4.350 0.001 0.000 0.269 348 T C 1.928 176.166 174.700 -0.771 0.000 1.050 348 T CA 1.535 63.275 62.100 -0.600 0.000 1.137 348 T CB -0.257 68.213 68.868 -0.662 0.000 0.860 348 T HN 0.395 nan 8.240 nan 0.000 0.468 349 A N 1.394 124.033 122.820 -0.302 0.000 1.855 349 A HA -0.126 4.195 4.320 0.001 0.000 0.215 349 A C 2.301 180.017 177.584 0.220 0.000 1.191 349 A CA 1.335 53.436 52.037 0.107 0.000 0.613 349 A CB -0.625 18.495 19.000 0.201 0.000 0.829 349 A HN 0.522 nan 8.150 nan 0.000 0.442 350 Q N -1.172 118.668 119.800 0.066 0.000 2.135 350 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 350 Q C 2.161 178.234 176.000 0.121 0.000 0.981 350 Q CA 1.648 57.501 55.803 0.083 0.000 0.856 350 Q CB -0.325 28.407 28.738 -0.009 0.000 0.902 350 Q HN 0.794 nan 8.270 nan 0.000 0.425 351 M N -0.229 119.370 119.600 -0.002 0.000 2.080 351 M HA -0.210 4.271 4.480 0.001 0.000 0.260 351 M C 1.329 177.747 176.300 0.196 0.000 1.068 351 M CA 1.661 56.964 55.300 0.005 0.000 1.109 351 M CB -0.063 32.442 32.600 -0.157 0.000 1.342 351 M HN 0.282 nan 8.290 nan 0.000 0.405 352 W N -0.360 121.089 121.300 0.247 0.000 2.379 352 W HA -0.195 4.465 4.660 0.001 0.000 0.307 352 W C 2.334 179.049 176.519 0.326 0.000 1.200 352 W CA 0.939 58.498 57.345 0.357 0.000 1.297 352 W CB -1.732 27.913 29.460 0.307 0.000 1.140 352 W HN 0.354 nan 8.180 nan 0.000 0.507 353 Y N 1.411 122.028 120.300 0.528 0.000 2.128 353 Y HA -0.296 4.254 4.550 0.001 0.000 0.284 353 Y C 2.656 178.627 175.900 0.119 0.000 1.154 353 Y CA 2.630 60.917 58.100 0.313 0.000 1.149 353 Y CB -0.878 37.707 38.460 0.208 0.000 0.976 353 Y HN 0.030 nan 8.280 nan 0.000 0.505 354 Q N -0.061 119.951 119.800 0.354 0.000 2.561 354 Q HA -0.171 4.170 4.340 0.001 0.000 0.217 354 Q C 0.838 176.854 176.000 0.027 0.000 0.980 354 Q CA 0.928 56.840 55.803 0.182 0.000 0.927 354 Q CB -0.039 28.770 28.738 0.117 0.000 0.980 354 Q HN 0.647 nan 8.270 nan 0.000 0.525 355 Q N -2.129 117.621 119.800 -0.083 0.000 2.179 355 Q HA 0.186 4.527 4.340 0.001 0.000 0.213 355 Q C 0.675 176.307 176.000 -0.613 0.000 0.833 355 Q CA 0.289 55.864 55.803 -0.381 0.000 0.990 355 Q CB 1.340 29.735 28.738 -0.571 0.000 1.132 355 Q HN 0.528 nan 8.270 nan 0.000 0.493 356 G N 0.860 109.456 108.800 -0.339 0.000 2.383 356 G HA2 -0.288 3.673 3.960 0.001 0.000 0.229 356 G HA3 -0.288 3.673 3.960 0.001 0.000 0.229 356 G C -0.051 174.752 174.900 -0.161 0.000 1.089 356 G CA -0.281 44.657 45.100 -0.271 0.000 0.640 356 G HN 0.294 nan 8.290 nan 0.000 0.510 357 F N 1.883 121.843 119.950 0.016 0.000 2.548 357 F HA 0.337 4.864 4.527 0.001 0.000 0.403 357 F C 1.738 177.612 175.800 0.124 0.000 1.004 357 F CA 0.474 58.508 58.000 0.057 0.000 1.177 357 F CB 0.313 39.334 39.000 0.035 0.000 0.974 357 F HN 0.068 nan 8.300 nan 0.000 0.541 358 R N 0.556 121.205 120.500 0.248 0.000 2.487 358 R HA 0.157 4.497 4.340 0.001 0.000 0.272 358 R C 0.235 176.606 176.300 0.118 0.000 0.928 358 R CA 0.098 56.233 56.100 0.058 0.000 1.077 358 R CB 0.859 31.110 30.300 -0.082 0.000 1.265 358 R HN 0.531 nan 8.270 nan 0.000 0.537 359 S N -0.297 115.531 115.700 0.213 0.000 2.570 359 S HA 0.391 4.862 4.470 0.001 0.000 0.286 359 S C 0.999 175.664 174.600 0.109 0.000 1.099 359 S CA -0.632 57.648 58.200 0.133 0.000 0.913 359 S CB 1.313 64.527 63.200 0.023 0.000 1.085 359 S HN 0.080 nan 8.310 nan 0.000 0.480 360 L N 1.898 123.135 121.223 0.025 0.000 2.353 360 L HA -0.015 4.326 4.340 0.001 0.000 0.220 360 L C 2.310 179.043 176.870 -0.229 0.000 1.133 360 L CA 1.088 55.834 54.840 -0.156 0.000 0.798 360 L CB -0.321 41.569 42.059 -0.281 0.000 0.922 360 L HN 0.698 nan 8.230 nan 0.000 0.445 361 E N 0.758 120.861 120.200 -0.162 0.000 2.170 361 E HA -0.160 4.191 4.350 0.001 0.000 0.191 361 E C 1.471 177.935 176.600 -0.227 0.000 0.981 361 E CA 1.179 57.479 56.400 -0.168 0.000 0.830 361 E CB 0.058 29.695 29.700 -0.105 0.000 0.775 361 E HN 0.421 nan 8.360 nan 0.000 0.470 362 D N 0.141 120.399 120.400 -0.236 0.000 2.144 362 D HA -0.135 4.505 4.640 0.001 0.000 0.199 362 D C 1.623 177.498 176.300 -0.708 0.000 0.984 362 D CA 1.024 54.817 54.000 -0.345 0.000 0.834 362 D CB 0.009 40.712 40.800 -0.162 0.000 0.955 362 D HN 0.225 nan 8.370 nan 0.000 0.465 363 I N 0.485 120.605 120.570 -0.751 0.000 2.163 363 I HA -0.157 4.013 4.170 0.001 0.000 0.240 363 I C 2.351 178.092 176.117 -0.626 0.000 1.081 363 I CA 1.009 61.732 61.300 -0.962 0.000 1.353 363 I CB -1.005 36.364 38.000 -1.051 0.000 1.054 363 I HN 0.062 nan 8.210 nan 0.000 0.407 364 R N 0.670 120.912 120.500 -0.430 0.000 2.170 364 R HA -0.138 4.202 4.340 0.001 0.000 0.242 364 R C 1.979 178.127 176.300 -0.253 0.000 1.145 364 R CA 1.600 57.530 56.100 -0.284 0.000 0.984 364 R CB 0.255 30.432 30.300 -0.206 0.000 0.869 364 R HN 0.363 nan 8.270 nan 0.000 0.455 365 S N 0.482 116.006 115.700 -0.293 0.000 2.661 365 S HA -0.078 4.393 4.470 0.001 0.000 0.162 365 S C 1.142 175.594 174.600 -0.246 0.000 0.788 365 S CA 0.212 58.276 58.200 -0.226 0.000 1.003 365 S CB -0.147 62.943 63.200 -0.183 0.000 0.713 365 S HN 0.469 nan 8.310 nan 0.000 0.519 366 Q N 1.198 120.832 119.800 -0.278 0.000 2.291 366 Q HA 0.496 4.837 4.340 0.001 0.000 0.211 366 Q C -0.115 175.683 176.000 -0.337 0.000 0.925 366 Q CA -0.224 55.458 55.803 -0.202 0.000 0.949 366 Q CB -0.230 28.495 28.738 -0.023 0.000 1.015 366 Q HN 0.331 nan 8.270 nan 0.000 0.477 367 A N 0.677 123.165 122.820 -0.553 0.000 2.325 367 A HA 0.531 4.852 4.320 0.001 0.000 0.333 367 A C -0.650 176.793 177.584 -0.234 0.000 1.155 367 A CA -0.708 50.977 52.037 -0.587 0.000 0.814 367 A CB 1.875 20.173 19.000 -1.170 0.000 1.206 367 A HN 0.210 nan 8.150 nan 0.000 0.482 368 S N 1.451 117.155 115.700 0.007 0.000 2.475 368 S HA 0.643 5.113 4.470 0.001 0.000 0.281 368 S C -0.487 174.221 174.600 0.180 0.000 1.198 368 S CA -0.369 57.887 58.200 0.094 0.000 1.063 368 S CB -0.494 62.798 63.200 0.152 0.000 0.972 368 S HN 0.510 nan 8.310 nan 0.000 0.486 369 L N 3.403 124.688 121.223 0.105 0.000 2.323 369 L HA 0.610 4.950 4.340 0.001 0.000 0.265 369 L C 0.329 177.270 176.870 0.118 0.000 1.012 369 L CA -1.065 53.868 54.840 0.156 0.000 0.820 369 L CB 2.410 44.513 42.059 0.073 0.000 1.334 369 L HN 0.650 nan 8.230 nan 0.000 0.427 370 T N -3.797 110.837 114.554 0.133 0.000 2.907 370 T HA 0.188 4.538 4.350 0.001 0.000 0.284 370 T C 1.022 175.780 174.700 0.097 0.000 1.004 370 T CA -0.457 61.703 62.100 0.100 0.000 1.063 370 T CB 1.500 70.424 68.868 0.093 0.000 0.992 370 T HN 0.633 nan 8.240 nan 0.000 0.483 371 T N 2.069 116.668 114.554 0.075 0.000 2.701 371 T HA -0.280 4.071 4.350 0.001 0.000 0.265 371 T C 1.927 176.679 174.700 0.088 0.000 1.032 371 T CA 2.273 64.412 62.100 0.065 0.000 1.158 371 T CB -0.421 68.479 68.868 0.054 0.000 0.854 371 T HN 0.740 nan 8.240 nan 0.000 0.463 372 Q N 0.529 120.411 119.800 0.138 0.000 1.990 372 Q HA -0.108 4.233 4.340 0.001 0.000 0.200 372 Q C 2.720 178.876 176.000 0.260 0.000 0.980 372 Q CA 1.298 57.237 55.803 0.227 0.000 0.832 372 Q CB -0.263 28.692 28.738 0.361 0.000 0.897 372 Q HN 0.650 nan 8.270 nan 0.000 0.427 373 Q N 0.459 120.402 119.800 0.239 0.000 2.152 373 Q HA -0.197 4.143 4.340 0.001 0.000 0.206 373 Q C 2.133 178.243 176.000 0.184 0.000 0.985 373 Q CA 1.324 57.279 55.803 0.253 0.000 0.863 373 Q CB -0.352 28.546 28.738 0.266 0.000 0.904 373 Q HN 0.369 nan 8.270 nan 0.000 0.422 374 A N 1.155 124.044 122.820 0.116 0.000 1.908 374 A HA -0.204 4.117 4.320 0.001 0.000 0.218 374 A C 2.061 179.657 177.584 0.020 0.000 1.181 374 A CA 1.389 53.452 52.037 0.044 0.000 0.627 374 A CB -0.642 18.370 19.000 0.021 0.000 0.818 374 A HN 0.321 nan 8.150 nan 0.000 0.445 375 I N -0.626 119.962 120.570 0.030 0.000 2.233 375 I HA -0.153 4.017 4.170 0.001 0.000 0.243 375 I C 2.730 178.882 176.117 0.059 0.000 1.093 375 I CA 1.045 62.312 61.300 -0.055 0.000 1.380 375 I CB -0.786 37.182 38.000 -0.053 0.000 1.067 375 I HN 0.401 nan 8.210 nan 0.000 0.413 376 G N 1.106 110.077 108.800 0.285 0.000 2.485 376 G HA2 -0.267 3.694 3.960 0.001 0.000 0.221 376 G HA3 -0.267 3.694 3.960 0.001 0.000 0.221 376 G C 1.634 176.760 174.900 0.376 0.000 1.115 376 G CA 0.705 46.112 45.100 0.512 0.000 0.751 376 G HN 0.259 nan 8.290 nan 0.000 0.567 377 L N 0.310 121.666 121.223 0.222 0.000 2.127 377 L HA 0.307 4.647 4.340 0.001 0.000 0.203 377 L C 2.540 179.461 176.870 0.085 0.000 1.080 377 L CA 1.883 56.826 54.840 0.172 0.000 0.768 377 L CB -0.480 41.603 42.059 0.041 0.000 0.924 377 L HN 0.195 nan 8.230 nan 0.000 0.444 378 K N -1.163 119.226 120.400 -0.019 0.000 2.211 378 K HA -0.183 4.138 4.320 0.001 0.000 0.204 378 K C 0.612 177.255 176.600 0.072 0.000 1.047 378 K CA 1.829 58.087 56.287 -0.048 0.000 0.935 378 K CB -0.166 32.223 32.500 -0.185 0.000 0.728 378 K HN 0.625 nan 8.250 nan 0.000 0.452 379 H N -1.906 117.045 119.070 -0.198 0.000 2.510 379 H HA 0.026 4.582 4.556 0.001 0.000 0.266 379 H C 0.167 175.234 175.328 -0.434 0.000 1.146 379 H CA -0.483 55.263 56.048 -0.502 0.000 0.993 379 H CB 0.376 29.372 29.762 -1.277 0.000 1.727 379 H HN 0.152 nan 8.280 nan 0.000 0.590 380 Y N 1.884 122.142 120.300 -0.071 0.000 2.030 380 Y HA -0.401 4.150 4.550 0.001 0.000 0.272 380 Y C 2.341 178.265 175.900 0.040 0.000 1.185 380 Y CA 2.277 60.405 58.100 0.047 0.000 1.120 380 Y CB -0.144 38.353 38.460 0.061 0.000 0.955 380 Y HN 0.146 nan 8.280 nan 0.000 0.495 381 S N 0.136 115.925 115.700 0.148 0.000 2.356 381 S HA -0.215 4.256 4.470 0.001 0.000 0.223 381 S C 1.634 176.219 174.600 -0.024 0.000 1.032 381 S CA 1.382 59.621 58.200 0.065 0.000 1.005 381 S CB -0.476 62.765 63.200 0.067 0.000 0.867 381 S HN 0.569 nan 8.310 nan 0.000 0.449 382 D N 0.880 121.221 120.400 -0.098 0.000 2.084 382 D HA -0.079 4.561 4.640 0.001 0.000 0.194 382 D C 1.644 177.986 176.300 0.071 0.000 0.990 382 D CA 1.069 55.012 54.000 -0.096 0.000 0.826 382 D CB -0.337 40.314 40.800 -0.249 0.000 0.971 382 D HN 0.319 nan 8.370 nan 0.000 0.453 383 F N 0.874 120.847 119.950 0.038 0.000 2.269 383 F HA -0.021 4.507 4.527 0.001 0.000 0.301 383 F C 2.428 178.217 175.800 -0.018 0.000 1.082 383 F CA 0.126 58.140 58.000 0.024 0.000 1.360 383 F CB -0.925 38.108 39.000 0.057 0.000 1.041 383 F HN -0.045 nan 8.300 nan 0.000 0.512 384 L N -0.552 120.726 121.223 0.092 0.000 2.478 384 L HA -0.017 4.323 4.340 0.001 0.000 0.223 384 L C 0.457 177.348 176.870 0.036 0.000 1.140 384 L CA 0.534 55.376 54.840 0.004 0.000 0.842 384 L CB -0.093 41.890 42.059 -0.128 0.000 0.953 384 L HN -0.118 nan 8.230 nan 0.000 0.452 385 E N 1.174 121.408 120.200 0.056 0.000 2.115 385 E HA 0.238 4.589 4.350 0.001 0.000 0.282 385 E C -0.437 176.202 176.600 0.065 0.000 0.987 385 E CA -0.231 56.199 56.400 0.049 0.000 0.797 385 E CB 0.929 30.650 29.700 0.034 0.000 1.086 385 E HN 0.181 nan 8.360 nan 0.000 0.397 386 R N 2.330 122.865 120.500 0.058 0.000 2.543 386 R HA 0.283 4.623 4.340 0.001 0.000 0.277 386 R C 0.854 177.190 176.300 0.060 0.000 1.074 386 R CA -0.116 56.021 56.100 0.063 0.000 1.076 386 R CB 0.517 30.852 30.300 0.057 0.000 0.993 386 R HN 0.489 nan 8.270 nan 0.000 0.459 387 M N 1.420 121.061 119.600 0.068 0.000 2.368 387 M HA 0.554 5.035 4.480 0.001 0.000 0.311 387 M C -2.449 173.895 176.300 0.072 0.000 1.168 387 M CA -2.147 53.193 55.300 0.066 0.000 1.044 387 M CB 1.224 33.866 32.600 0.071 0.000 1.506 387 M HN 0.170 nan 8.290 nan 0.000 0.475 388 P HA 0.356 nan 4.420 nan 0.000 0.281 388 P C -0.221 177.144 177.300 0.108 0.000 1.249 388 P CA -0.530 62.614 63.100 0.074 0.000 0.810 388 P CB 0.889 32.623 31.700 0.057 0.000 1.008 389 R N 1.023 121.595 120.500 0.120 0.000 2.133 389 R HA -0.268 4.073 4.340 0.001 0.000 0.245 389 R C 1.692 178.123 176.300 0.219 0.000 1.137 389 R CA 2.015 58.236 56.100 0.202 0.000 0.947 389 R CB -0.625 29.731 30.300 0.094 0.000 0.865 389 R HN 0.563 nan 8.270 nan 0.000 0.437 390 E N 0.312 120.590 120.200 0.131 0.000 2.068 390 E HA -0.279 4.071 4.350 0.001 0.000 0.207 390 E C 1.807 178.464 176.600 0.096 0.000 1.032 390 E CA 1.909 58.372 56.400 0.104 0.000 0.839 390 E CB -0.272 29.468 29.700 0.067 0.000 0.758 390 E HN 0.444 nan 8.360 nan 0.000 0.457 391 E N -0.072 120.179 120.200 0.084 0.000 2.077 391 E HA -0.216 4.134 4.350 0.001 0.000 0.193 391 E C 2.005 178.644 176.600 0.065 0.000 0.989 391 E CA 1.075 57.517 56.400 0.071 0.000 0.800 391 E CB -0.162 29.578 29.700 0.067 0.000 0.746 391 E HN 0.267 nan 8.360 nan 0.000 0.452 392 A N 0.359 123.223 122.820 0.072 0.000 1.908 392 A HA -0.211 4.110 4.320 0.001 0.000 0.218 392 A C 2.401 179.917 177.584 -0.113 0.000 1.181 392 A CA 2.175 54.206 52.037 -0.009 0.000 0.627 392 A CB -1.123 17.893 19.000 0.027 0.000 0.818 392 A HN 0.371 nan 8.150 nan 0.000 0.445 393 T N 0.130 114.674 114.554 -0.016 0.000 2.720 393 T HA -0.182 4.168 4.350 0.001 0.000 0.268 393 T C 1.735 176.420 174.700 -0.025 0.000 1.037 393 T CA 1.721 63.811 62.100 -0.016 0.000 1.144 393 T CB -0.333 68.616 68.868 0.135 0.000 0.864 393 T HN 0.669 nan 8.240 nan 0.000 0.444 394 E N 0.717 120.921 120.200 0.008 0.000 2.023 394 E HA -0.107 4.244 4.350 0.001 0.000 0.196 394 E C 2.274 178.863 176.600 -0.019 0.000 1.003 394 E CA 1.244 57.644 56.400 -0.000 0.000 0.809 394 E CB -0.397 29.319 29.700 0.027 0.000 0.755 394 E HN 0.462 nan 8.360 nan 0.000 0.449 395 I N 1.396 121.989 120.570 0.038 0.000 2.236 395 I HA -0.292 3.878 4.170 0.001 0.000 0.249 395 I C 2.747 178.874 176.117 0.018 0.000 1.102 395 I CA 1.126 62.497 61.300 0.119 0.000 1.365 395 I CB -0.390 37.725 38.000 0.192 0.000 1.051 395 I HN 0.160 nan 8.210 nan 0.000 0.420 396 E N 0.830 120.997 120.200 -0.055 0.000 2.072 396 E HA -0.219 4.132 4.350 0.001 0.000 0.191 396 E C 2.114 178.674 176.600 -0.066 0.000 0.985 396 E CA 1.276 57.626 56.400 -0.083 0.000 0.801 396 E CB -0.043 29.547 29.700 -0.184 0.000 0.750 396 E HN 0.462 nan 8.360 nan 0.000 0.452 397 Q N -0.005 119.754 119.800 -0.068 0.000 2.170 397 Q HA -0.084 4.256 4.340 0.001 0.000 0.203 397 Q C 2.156 178.088 176.000 -0.113 0.000 0.976 397 Q CA 1.550 57.313 55.803 -0.067 0.000 0.858 397 Q CB -0.491 28.216 28.738 -0.051 0.000 0.907 397 Q HN 0.312 nan 8.270 nan 0.000 0.433 398 T N 0.770 115.214 114.554 -0.184 0.000 2.668 398 T HA -0.087 4.263 4.350 0.001 0.000 0.262 398 T C 2.130 176.676 174.700 -0.257 0.000 1.045 398 T CA 1.439 63.336 62.100 -0.339 0.000 1.152 398 T CB -0.364 68.044 68.868 -0.766 0.000 0.864 398 T HN 0.037 nan 8.240 nan 0.000 0.419 399 V N 1.712 121.527 119.914 -0.165 0.000 2.287 399 V HA -0.250 3.870 4.120 0.001 0.000 0.248 399 V C 2.685 178.765 176.094 -0.023 0.000 1.053 399 V CA 1.991 64.261 62.300 -0.049 0.000 1.027 399 V CB -0.784 31.059 31.823 0.032 0.000 0.646 399 V HN 0.501 nan 8.190 nan 0.000 0.447 400 Q N 0.053 119.837 119.800 -0.027 0.000 2.030 400 Q HA -0.273 4.067 4.340 0.001 0.000 0.204 400 Q C 2.366 178.357 176.000 -0.014 0.000 0.986 400 Q CA 2.077 57.875 55.803 -0.008 0.000 0.843 400 Q CB -0.091 28.640 28.738 -0.012 0.000 0.904 400 Q HN 0.616 nan 8.270 nan 0.000 0.420 401 K N -0.025 120.347 120.400 -0.046 0.000 1.991 401 K HA -0.177 4.143 4.320 0.001 0.000 0.212 401 K C 2.162 178.734 176.600 -0.046 0.000 1.049 401 K CA 1.304 57.558 56.287 -0.055 0.000 0.932 401 K CB -0.368 32.082 32.500 -0.084 0.000 0.717 401 K HN 0.294 nan 8.250 nan 0.000 0.441 402 A N 1.456 124.248 122.820 -0.047 0.000 1.948 402 A HA -0.218 4.102 4.320 0.001 0.000 0.220 402 A C 2.337 179.998 177.584 0.127 0.000 1.177 402 A CA 2.182 54.219 52.037 0.000 0.000 0.636 402 A CB -0.711 18.294 19.000 0.009 0.000 0.815 402 A HN 0.413 nan 8.150 nan 0.000 0.449 403 A N -0.943 121.953 122.820 0.126 0.000 1.872 403 A HA -0.125 4.196 4.320 0.001 0.000 0.214 403 A C 2.018 179.717 177.584 0.192 0.000 1.187 403 A CA 1.336 53.497 52.037 0.207 0.000 0.614 403 A CB -0.510 18.561 19.000 0.118 0.000 0.826 403 A HN 0.618 nan 8.150 nan 0.000 0.442 404 Q N -0.444 119.402 119.800 0.078 0.000 2.500 404 Q HA 0.060 4.400 4.340 0.001 0.000 0.213 404 Q C 1.869 177.868 176.000 -0.002 0.000 0.974 404 Q CA 0.635 56.463 55.803 0.041 0.000 0.918 404 Q CB -0.273 28.465 28.738 0.001 0.000 0.980 404 Q HN 0.675 nan 8.270 nan 0.000 0.505 405 A N -0.539 122.240 122.820 -0.069 0.000 2.169 405 A HA -0.005 4.316 4.320 0.001 0.000 0.212 405 A C 1.128 178.502 177.584 -0.351 0.000 1.153 405 A CA 0.537 52.430 52.037 -0.241 0.000 0.756 405 A CB -0.034 18.742 19.000 -0.373 0.000 0.813 405 A HN 0.274 nan 8.150 nan 0.000 0.471 406 F N -0.821 119.128 119.950 -0.001 0.000 2.717 406 F HA 0.311 4.839 4.527 0.001 0.000 0.297 406 F C 0.602 176.414 175.800 0.021 0.000 1.113 406 F CA 0.049 58.053 58.000 0.006 0.000 1.319 406 F CB 0.656 39.660 39.000 0.006 0.000 1.097 406 F HN 0.227 nan 8.300 nan 0.000 0.595 407 N N -0.504 118.304 118.700 0.181 0.000 3.466 407 N HA -0.063 4.677 4.740 0.001 0.000 0.217 407 N C 0.325 175.898 175.510 0.106 0.000 1.265 407 N CA 0.600 53.740 53.050 0.150 0.000 0.887 407 N CB 0.762 39.373 38.487 0.207 0.000 1.626 407 N HN -0.028 nan 8.380 nan 0.000 0.700 408 S N 0.652 116.386 115.700 0.058 0.000 2.547 408 S HA -0.010 4.461 4.470 0.001 0.000 0.235 408 S C 1.616 176.204 174.600 -0.019 0.000 0.980 408 S CA 1.176 59.384 58.200 0.014 0.000 0.941 408 S CB -0.096 63.104 63.200 0.000 0.000 0.763 408 S HN 0.546 nan 8.310 nan 0.000 0.532 409 G N 0.791 109.596 108.800 0.008 0.000 2.985 409 G HA2 0.310 4.271 3.960 0.001 0.000 0.209 409 G HA3 0.310 4.271 3.960 0.001 0.000 0.209 409 G C 0.344 174.880 174.900 -0.607 0.000 1.165 409 G CA -0.440 44.540 45.100 -0.200 0.000 0.776 409 G HN 0.472 nan 8.290 nan 0.000 0.541 410 L N 0.812 121.895 121.223 -0.233 0.000 2.426 410 L HA 0.319 4.660 4.340 0.001 0.000 0.271 410 L C -0.111 176.662 176.870 -0.162 0.000 1.169 410 L CA -0.726 54.014 54.840 -0.166 0.000 0.836 410 L CB 1.294 43.380 42.059 0.044 0.000 1.112 410 L HN 0.035 nan 8.230 nan 0.000 0.465 411 L N 3.477 124.606 121.223 -0.156 0.000 2.307 411 L HA 0.458 4.798 4.340 0.001 0.000 0.284 411 L C -0.948 175.910 176.870 -0.020 0.000 1.023 411 L CA 0.068 54.837 54.840 -0.117 0.000 0.810 411 L CB 1.267 43.200 42.059 -0.211 0.000 1.231 411 L HN 0.596 nan 8.230 nan 0.000 0.423 412 C N 4.950 124.265 119.300 0.024 0.000 2.383 412 C HA 0.718 5.178 4.460 0.001 0.000 0.330 412 C C -0.531 174.520 174.990 0.103 0.000 1.168 412 C CA -0.975 58.087 59.018 0.072 0.000 1.374 412 C CB 0.996 28.766 27.740 0.049 0.000 2.014 412 C HN 0.587 nan 8.230 nan 0.000 0.439 413 V N 3.011 123.024 119.914 0.164 0.000 2.487 413 V HA 0.724 4.844 4.120 0.001 0.000 0.298 413 V C 0.413 176.601 176.094 0.156 0.000 1.028 413 V CA -0.381 62.031 62.300 0.186 0.000 0.860 413 V CB 1.723 33.711 31.823 0.276 0.000 0.991 413 V HN 0.985 nan 8.190 nan 0.000 0.427 414 A N 3.787 126.680 122.820 0.121 0.000 2.404 414 A HA 0.553 4.873 4.320 0.001 0.000 0.273 414 A C 0.289 177.997 177.584 0.206 0.000 1.144 414 A CA -0.128 51.942 52.037 0.054 0.000 0.806 414 A CB -0.055 18.780 19.000 -0.276 0.000 1.080 414 A HN 0.933 nan 8.150 nan 0.000 0.509 415 C N 1.245 120.644 119.300 0.165 0.000 2.560 415 C HA 0.954 5.415 4.460 0.001 0.000 0.359 415 C C 1.613 176.709 174.990 0.177 0.000 2.885 415 C CA 0.404 59.532 59.018 0.183 0.000 1.861 415 C CB -0.126 27.725 27.740 0.185 0.000 2.588 415 C HN 1.879 nan 8.230 nan 0.000 0.397 416 G N 0.891 109.772 108.800 0.136 0.000 2.601 416 G HA2 -0.260 3.700 3.960 0.001 0.000 0.261 416 G HA3 -0.260 3.700 3.960 0.001 0.000 0.261 416 G C 0.983 175.939 174.900 0.094 0.000 1.289 416 G CA 1.068 46.230 45.100 0.104 0.000 0.920 416 G HN 1.698 nan 8.290 nan 0.000 0.571 417 S N -1.336 114.413 115.700 0.083 0.000 2.413 417 S HA -0.308 4.162 4.470 0.001 0.000 0.237 417 S C 1.940 176.589 174.600 0.083 0.000 1.044 417 S CA 2.602 60.839 58.200 0.062 0.000 1.024 417 S CB -0.552 62.689 63.200 0.069 0.000 0.829 417 S HN 1.374 nan 8.310 nan 0.000 0.475 418 Y N 2.856 123.164 120.300 0.014 0.000 2.036 418 Y HA -0.149 4.402 4.550 0.001 0.000 0.273 418 Y C 2.846 178.751 175.900 0.008 0.000 1.135 418 Y CA 2.128 60.239 58.100 0.017 0.000 1.106 418 Y CB -0.736 37.743 38.460 0.032 0.000 0.976 418 Y HN 0.215 nan 8.280 nan 0.000 0.483 419 R N 0.543 121.129 120.500 0.143 0.000 2.211 419 R HA -0.146 4.195 4.340 0.001 0.000 0.240 419 R C 1.883 178.141 176.300 -0.069 0.000 1.144 419 R CA 1.331 57.447 56.100 0.027 0.000 0.992 419 R CB -0.175 30.193 30.300 0.112 0.000 0.869 419 R HN 0.339 nan 8.270 nan 0.000 0.462 420 R N -0.845 119.614 120.500 -0.069 0.000 2.323 420 R HA 0.055 4.395 4.340 0.001 0.000 0.198 420 R C 1.123 177.346 176.300 -0.128 0.000 0.988 420 R CA 0.734 56.769 56.100 -0.108 0.000 1.041 420 R CB 0.348 30.588 30.300 -0.099 0.000 0.926 420 R HN 0.552 nan 8.270 nan 0.000 0.476 421 G N 1.288 109.990 108.800 -0.164 0.000 2.225 421 G HA2 -0.277 3.684 3.960 0.001 0.000 0.254 421 G HA3 -0.277 3.684 3.960 0.001 0.000 0.254 421 G C 0.114 174.932 174.900 -0.138 0.000 0.988 421 G CA -0.104 44.891 45.100 -0.175 0.000 0.625 421 G HN 0.137 nan 8.290 nan 0.000 0.527 422 K N 0.557 120.898 120.400 -0.098 0.000 2.591 422 K HA 0.276 4.597 4.320 0.001 0.000 0.280 422 K C 1.715 178.290 176.600 -0.041 0.000 0.964 422 K CA 0.698 56.953 56.287 -0.053 0.000 1.014 422 K CB 0.136 32.626 32.500 -0.017 0.000 0.877 422 K HN 0.639 nan 8.250 nan 0.000 0.502 423 A N 2.074 124.883 122.820 -0.018 0.000 1.929 423 A HA -0.066 4.254 4.320 0.001 0.000 0.216 423 A C 0.982 178.583 177.584 0.028 0.000 1.176 423 A CA 1.764 53.799 52.037 -0.002 0.000 0.628 423 A CB -0.228 18.773 19.000 0.001 0.000 0.816 423 A HN 0.798 nan 8.150 nan 0.000 0.444 424 T N -4.464 110.113 114.554 0.038 0.000 2.930 424 T HA 0.593 4.943 4.350 0.001 0.000 0.290 424 T C -0.771 173.975 174.700 0.077 0.000 1.052 424 T CA -0.872 61.264 62.100 0.060 0.000 1.017 424 T CB 1.601 70.499 68.868 0.050 0.000 1.137 424 T HN 0.250 nan 8.240 nan 0.000 0.511 425 C N 0.916 120.271 119.300 0.092 0.000 2.535 425 C HA 0.751 5.211 4.460 0.001 0.000 0.319 425 C C 1.814 176.852 174.990 0.080 0.000 1.171 425 C CA -0.501 58.577 59.018 0.099 0.000 1.394 425 C CB 1.070 28.893 27.740 0.139 0.000 1.990 425 C HN 1.203 nan 8.230 nan 0.000 0.466 426 G N 1.176 110.019 108.800 0.072 0.000 2.448 426 G HA2 0.182 4.143 3.960 0.001 0.000 0.218 426 G HA3 0.182 4.143 3.960 0.001 0.000 0.218 426 G C 0.138 175.071 174.900 0.054 0.000 1.135 426 G CA 1.358 46.497 45.100 0.065 0.000 0.784 426 G HN 0.894 nan 8.290 nan 0.000 0.543 427 D N -2.092 118.336 120.400 0.047 0.000 2.713 427 D HA 0.356 4.996 4.640 0.001 0.000 0.306 427 D C -1.316 175.000 176.300 0.027 0.000 1.299 427 D CA -0.766 53.247 54.000 0.021 0.000 0.823 427 D CB 1.201 41.993 40.800 -0.013 0.000 1.353 427 D HN -0.069 nan 8.370 nan 0.000 0.447 428 V N 0.517 120.434 119.914 0.006 0.000 2.409 428 V HA 0.376 4.497 4.120 0.001 0.000 0.291 428 V C -0.897 175.196 176.094 -0.001 0.000 1.020 428 V CA -0.742 61.552 62.300 -0.010 0.000 0.848 428 V CB 1.502 33.309 31.823 -0.027 0.000 0.990 428 V HN 0.468 nan 8.190 nan 0.000 0.430 429 D N 4.312 124.716 120.400 0.008 0.000 2.467 429 D HA 0.277 4.918 4.640 0.001 0.000 0.220 429 D C -0.403 175.900 176.300 0.004 0.000 1.103 429 D CA -0.069 53.936 54.000 0.008 0.000 0.886 429 D CB 2.072 42.900 40.800 0.048 0.000 1.025 429 D HN 0.261 nan 8.370 nan 0.000 0.514 430 V N 3.292 123.207 119.914 0.002 0.000 2.385 430 V HA 0.159 4.279 4.120 0.001 0.000 0.269 430 V C 0.214 176.327 176.094 0.032 0.000 1.043 430 V CA -0.720 61.595 62.300 0.025 0.000 0.906 430 V CB 1.209 33.057 31.823 0.041 0.000 0.995 430 V HN 0.311 nan 8.190 nan 0.000 0.467 431 L N 7.478 128.748 121.223 0.077 0.000 2.309 431 L HA 0.686 5.026 4.340 0.001 0.000 0.282 431 L C -0.442 176.538 176.870 0.183 0.000 1.036 431 L CA 0.238 55.151 54.840 0.123 0.000 0.806 431 L CB 1.082 43.268 42.059 0.212 0.000 1.220 431 L HN 0.522 nan 8.230 nan 0.000 0.429 432 I N 3.872 124.551 120.570 0.182 0.000 2.730 432 I HA 0.648 4.818 4.170 0.001 0.000 0.298 432 I C -0.168 176.056 176.117 0.179 0.000 1.089 432 I CA -0.400 60.998 61.300 0.164 0.000 1.041 432 I CB 2.326 40.413 38.000 0.145 0.000 1.235 432 I HN 0.662 nan 8.210 nan 0.000 0.423 433 T N 1.928 116.552 114.554 0.116 0.000 2.658 433 T HA 0.364 4.715 4.350 0.001 0.000 0.306 433 T C -2.120 172.632 174.700 0.087 0.000 1.544 433 T CA -0.445 61.724 62.100 0.116 0.000 0.991 433 T CB 1.506 70.433 68.868 0.098 0.000 1.774 433 T HN 0.662 nan 8.240 nan 0.000 0.479 434 H N 0.731 119.796 119.070 -0.008 0.000 3.017 434 H HA 0.370 4.926 4.556 0.001 0.000 0.340 434 H C -2.449 172.652 175.328 -0.378 0.000 1.014 434 H CA -1.574 54.406 56.048 -0.113 0.000 1.341 434 H CB 2.532 32.297 29.762 0.005 0.000 1.739 434 H HN 0.292 nan 8.280 nan 0.000 0.506 435 P HA -0.168 nan 4.420 nan 0.000 0.218 435 P C 0.907 177.905 177.300 -0.504 0.000 1.146 435 P CA 1.556 63.957 63.100 -1.166 0.000 0.820 435 P CB 0.299 31.588 31.700 -0.686 0.000 0.778 436 D N -1.512 118.897 120.400 0.014 0.000 2.363 436 D HA 0.002 4.643 4.640 0.001 0.000 0.220 436 D C 1.367 177.661 176.300 -0.009 0.000 0.994 436 D CA 0.856 54.843 54.000 -0.023 0.000 0.890 436 D CB -1.368 39.382 40.800 -0.084 0.000 0.906 436 D HN 0.162 nan 8.370 nan 0.000 0.530 437 G N -0.322 108.496 108.800 0.030 0.000 2.283 437 G HA2 -0.286 3.675 3.960 0.001 0.000 0.280 437 G HA3 -0.286 3.675 3.960 0.001 0.000 0.280 437 G C 0.967 175.988 174.900 0.203 0.000 1.029 437 G CA 1.278 46.459 45.100 0.136 0.000 0.840 437 G HN 0.881 nan 8.290 nan 0.000 0.505 438 R N -2.707 117.902 120.500 0.182 0.000 2.880 438 R HA 0.740 5.081 4.340 0.001 0.000 0.156 438 R C 2.381 178.665 176.300 -0.027 0.000 0.884 438 R CA 1.711 57.876 56.100 0.108 0.000 1.623 438 R CB -0.774 29.527 30.300 0.002 0.000 1.687 438 R HN 1.623 nan 8.270 nan 0.000 0.538 439 S N 1.926 117.533 115.700 -0.155 0.000 2.603 439 S HA -0.027 4.444 4.470 0.001 0.000 0.229 439 S C 1.704 176.284 174.600 -0.034 0.000 0.972 439 S CA 1.061 59.118 58.200 -0.238 0.000 0.935 439 S CB -0.816 61.990 63.200 -0.657 0.000 0.769 439 S HN 0.841 nan 8.310 nan 0.000 0.536 440 H N 0.336 119.409 119.070 0.005 0.000 2.482 440 H HA 0.152 4.708 4.556 0.001 0.000 0.286 440 H C 0.377 175.737 175.328 0.053 0.000 1.017 440 H CA -0.012 56.084 56.048 0.081 0.000 1.322 440 H CB -0.340 29.495 29.762 0.121 0.000 1.426 440 H HN 0.352 nan 8.280 nan 0.000 0.546 441 R N 0.846 120.941 120.500 -0.674 0.000 2.585 441 R HA 0.164 4.505 4.340 0.001 0.000 0.275 441 R C 0.965 177.162 176.300 -0.172 0.000 1.018 441 R CA 0.914 56.755 56.100 -0.431 0.000 1.072 441 R CB 0.137 30.190 30.300 -0.411 0.000 0.953 441 R HN 0.630 nan 8.270 nan 0.000 0.419 442 G N 2.392 111.134 108.800 -0.096 0.000 2.148 442 G HA2 -0.229 3.731 3.960 0.001 0.000 0.254 442 G HA3 -0.229 3.731 3.960 0.001 0.000 0.254 442 G C 0.578 175.424 174.900 -0.088 0.000 0.981 442 G CA -0.072 44.987 45.100 -0.068 0.000 0.670 442 G HN 0.523 nan 8.290 nan 0.000 0.528 443 I N -0.781 119.762 120.570 -0.045 0.000 2.729 443 I HA 0.189 4.359 4.170 0.001 0.000 0.256 443 I C 2.318 178.389 176.117 -0.077 0.000 1.115 443 I CA 0.687 61.929 61.300 -0.096 0.000 1.446 443 I CB -1.274 36.735 38.000 0.014 0.000 1.176 443 I HN 0.176 nan 8.210 nan 0.000 0.446 444 F N 2.450 122.343 119.950 -0.096 0.000 2.039 444 F HA -0.384 4.144 4.527 0.001 0.000 0.296 444 F C 2.762 178.483 175.800 -0.131 0.000 1.119 444 F CA 2.369 60.323 58.000 -0.078 0.000 1.211 444 F CB -0.537 38.449 39.000 -0.023 0.000 0.956 444 F HN 0.008 nan 8.300 nan 0.000 0.496 445 S N 0.531 116.173 115.700 -0.097 0.000 2.363 445 S HA -0.239 4.231 4.470 0.001 0.000 0.218 445 S C 1.914 176.333 174.600 -0.301 0.000 1.035 445 S CA 1.639 59.711 58.200 -0.213 0.000 1.043 445 S CB -0.558 62.600 63.200 -0.070 0.000 0.986 445 S HN 0.389 nan 8.310 nan 0.000 0.423 446 R N 0.517 120.810 120.500 -0.345 0.000 2.139 446 R HA -0.107 4.233 4.340 0.001 0.000 0.243 446 R C 2.271 178.264 176.300 -0.513 0.000 1.145 446 R CA 1.100 56.898 56.100 -0.502 0.000 0.976 446 R CB -0.600 29.153 30.300 -0.912 0.000 0.866 446 R HN 0.285 nan 8.270 nan 0.000 0.449 447 L N 0.887 121.831 121.223 -0.466 0.000 2.044 447 L HA -0.082 4.259 4.340 0.001 0.000 0.205 447 L C 1.968 178.712 176.870 -0.209 0.000 1.075 447 L CA 1.550 56.251 54.840 -0.232 0.000 0.747 447 L CB -0.327 41.625 42.059 -0.178 0.000 0.903 447 L HN 0.089 nan 8.230 nan 0.000 0.435 448 L N -0.530 120.463 121.223 -0.383 0.000 2.027 448 L HA -0.201 4.139 4.340 0.001 0.000 0.206 448 L C 2.321 179.037 176.870 -0.257 0.000 1.074 448 L CA 1.636 56.211 54.840 -0.441 0.000 0.745 448 L CB -0.755 40.880 42.059 -0.708 0.000 0.898 448 L HN 0.351 nan 8.230 nan 0.000 0.433 449 D N -0.586 119.691 120.400 -0.206 0.000 2.123 449 D HA -0.230 4.410 4.640 0.001 0.000 0.196 449 D C 2.318 178.596 176.300 -0.037 0.000 0.992 449 D CA 1.612 55.548 54.000 -0.106 0.000 0.833 449 D CB 0.081 40.831 40.800 -0.083 0.000 0.954 449 D HN 0.135 nan 8.370 nan 0.000 0.455 450 S N -0.931 114.774 115.700 0.008 0.000 2.354 450 S HA -0.138 4.332 4.470 0.001 0.000 0.219 450 S C 2.167 176.795 174.600 0.046 0.000 1.035 450 S CA 1.358 59.609 58.200 0.085 0.000 1.037 450 S CB -0.633 62.707 63.200 0.233 0.000 0.956 450 S HN 0.382 nan 8.310 nan 0.000 0.428 451 L N 0.951 122.194 121.223 0.034 0.000 2.129 451 L HA -0.118 4.223 4.340 0.001 0.000 0.212 451 L C 2.911 179.836 176.870 0.090 0.000 1.087 451 L CA 1.628 56.522 54.840 0.089 0.000 0.757 451 L CB -0.491 41.642 42.059 0.124 0.000 0.896 451 L HN 0.372 nan 8.230 nan 0.000 0.434 452 R N -0.504 120.000 120.500 0.006 0.000 2.073 452 R HA -0.125 4.216 4.340 0.001 0.000 0.229 452 R C 2.425 178.735 176.300 0.017 0.000 1.120 452 R CA 0.865 56.962 56.100 -0.005 0.000 0.967 452 R CB 0.074 30.343 30.300 -0.050 0.000 0.862 452 R HN 0.328 nan 8.270 nan 0.000 0.436 453 Q N 0.901 120.711 119.800 0.016 0.000 2.084 453 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 453 Q C 1.479 177.497 176.000 0.030 0.000 0.978 453 Q CA 1.934 57.749 55.803 0.020 0.000 0.844 453 Q CB -0.182 28.568 28.738 0.019 0.000 0.898 453 Q HN 0.661 nan 8.270 nan 0.000 0.426 454 E N -0.412 119.814 120.200 0.044 0.000 2.512 454 E HA 0.155 4.505 4.350 0.001 0.000 0.195 454 E C 0.745 177.392 176.600 0.079 0.000 1.083 454 E CA 0.458 56.888 56.400 0.049 0.000 0.873 454 E CB -0.272 29.451 29.700 0.038 0.000 0.897 454 E HN 0.326 nan 8.360 nan 0.000 0.514 455 G N 1.235 110.082 108.800 0.077 0.000 2.155 455 G HA2 -0.377 3.584 3.960 0.001 0.000 0.257 455 G HA3 -0.377 3.584 3.960 0.001 0.000 0.257 455 G C 0.321 175.295 174.900 0.124 0.000 0.983 455 G CA 0.391 45.537 45.100 0.077 0.000 0.676 455 G HN 0.455 nan 8.290 nan 0.000 0.528 456 F N 0.385 120.332 119.950 -0.006 0.000 2.206 456 F HA 0.365 4.893 4.527 0.001 0.000 0.298 456 F C 1.386 177.187 175.800 0.001 0.000 1.090 456 F CA 0.551 58.550 58.000 -0.001 0.000 1.323 456 F CB 0.075 39.070 39.000 -0.009 0.000 1.028 456 F HN 0.139 nan 8.300 nan 0.000 0.492 457 L N 1.199 122.366 121.223 -0.092 0.000 2.265 457 L HA 0.197 4.537 4.340 0.001 0.000 0.288 457 L C 1.485 178.289 176.870 -0.111 0.000 1.058 457 L CA 0.147 54.886 54.840 -0.169 0.000 0.809 457 L CB 1.362 43.379 42.059 -0.070 0.000 1.179 457 L HN 0.154 nan 8.230 nan 0.000 0.429 458 T N -1.797 112.667 114.554 -0.150 0.000 3.021 458 T HA 0.151 4.502 4.350 0.001 0.000 0.245 458 T C 0.303 174.960 174.700 -0.072 0.000 1.028 458 T CA 0.200 62.227 62.100 -0.122 0.000 1.139 458 T CB 0.215 68.930 68.868 -0.255 0.000 0.884 458 T HN 0.507 nan 8.240 nan 0.000 0.457 459 D N 0.359 120.722 120.400 -0.062 0.000 2.552 459 D HA 0.613 5.254 4.640 0.001 0.000 0.239 459 D C -1.925 174.357 176.300 -0.029 0.000 1.139 459 D CA -0.650 53.323 54.000 -0.044 0.000 0.914 459 D CB 1.718 42.476 40.800 -0.070 0.000 1.461 459 D HN 0.079 nan 8.370 nan 0.000 0.462 460 D N 0.599 120.979 120.400 -0.032 0.000 2.462 460 D HA 0.299 4.939 4.640 0.001 0.000 0.245 460 D C 0.540 176.761 176.300 -0.132 0.000 1.122 460 D CA -0.396 53.583 54.000 -0.035 0.000 0.864 460 D CB 1.551 42.408 40.800 0.094 0.000 1.098 460 D HN 0.199 nan 8.370 nan 0.000 0.541 461 L N 0.957 121.997 121.223 -0.305 0.000 2.131 461 L HA 0.119 4.460 4.340 0.001 0.000 0.206 461 L C 0.268 177.061 176.870 -0.128 0.000 1.087 461 L CA 0.734 55.386 54.840 -0.313 0.000 0.767 461 L CB 0.244 41.819 42.059 -0.808 0.000 0.917 461 L HN 0.203 nan 8.230 nan 0.000 0.441 462 V N -0.980 118.826 119.914 -0.179 0.000 2.658 462 V HA 0.058 4.179 4.120 0.001 0.000 0.259 462 V C 0.902 177.000 176.094 0.007 0.000 0.933 462 V CA -0.100 62.178 62.300 -0.036 0.000 0.871 462 V CB 1.216 33.048 31.823 0.014 0.000 1.062 462 V HN 0.130 nan 8.190 nan 0.000 0.479 463 S N 2.612 118.383 115.700 0.118 0.000 2.400 463 S HA -0.207 4.264 4.470 0.001 0.000 0.234 463 S C 0.708 175.559 174.600 0.419 0.000 1.049 463 S CA 2.546 60.923 58.200 0.294 0.000 1.039 463 S CB 0.060 63.368 63.200 0.180 0.000 0.856 463 S HN 0.846 nan 8.310 nan 0.000 0.465 464 Q N -0.680 119.310 119.800 0.317 0.000 2.479 464 Q HA 0.421 4.762 4.340 0.001 0.000 0.276 464 Q C -1.997 174.121 176.000 0.196 0.000 0.989 464 Q CA -0.680 55.354 55.803 0.385 0.000 0.864 464 Q CB 1.387 30.363 28.738 0.397 0.000 1.444 464 Q HN 0.343 nan 8.270 nan 0.000 0.388 465 E N 2.137 122.406 120.200 0.115 0.000 2.278 465 E HA 0.231 4.581 4.350 0.001 0.000 0.272 465 E C -1.381 175.206 176.600 -0.021 0.000 0.890 465 E CA -0.488 55.944 56.400 0.053 0.000 0.770 465 E CB 1.585 31.327 29.700 0.071 0.000 1.212 465 E HN 0.498 nan 8.360 nan 0.000 0.415 466 E N 3.143 123.343 120.200 -0.000 0.000 2.115 466 E HA 0.239 4.590 4.350 0.001 0.000 0.282 466 E C -0.777 175.835 176.600 0.020 0.000 0.987 466 E CA -0.413 55.977 56.400 -0.016 0.000 0.797 466 E CB 1.039 30.736 29.700 -0.005 0.000 1.086 466 E HN 0.317 nan 8.360 nan 0.000 0.397 467 N N 2.552 121.277 118.700 0.041 0.000 2.716 467 N HA 0.242 4.982 4.740 0.001 0.000 0.253 467 N C 0.360 175.950 175.510 0.134 0.000 1.170 467 N CA 0.475 53.592 53.050 0.112 0.000 0.807 467 N CB 0.849 39.435 38.487 0.164 0.000 1.183 467 N HN 0.701 nan 8.380 nan 0.000 0.524 468 G N 2.202 111.001 108.800 -0.001 0.000 2.556 468 G HA2 -0.302 3.658 3.960 0.001 0.000 0.283 468 G HA3 -0.302 3.658 3.960 0.001 0.000 0.283 468 G C 0.263 175.154 174.900 -0.014 0.000 1.177 468 G CA -0.145 44.891 45.100 -0.105 0.000 0.978 468 G HN 0.524 nan 8.290 nan 0.000 0.554 469 Q N 1.177 120.985 119.800 0.013 0.000 2.280 469 Q HA 0.126 4.466 4.340 0.001 0.000 0.202 469 Q C 0.749 176.820 176.000 0.118 0.000 0.903 469 Q CA 0.375 56.222 55.803 0.075 0.000 0.948 469 Q CB 0.155 28.953 28.738 0.102 0.000 1.058 469 Q HN 0.604 nan 8.270 nan 0.000 0.493 470 Q N 0.388 120.265 119.800 0.128 0.000 2.266 470 Q HA 0.364 4.704 4.340 0.001 0.000 0.261 470 Q C -0.753 175.228 176.000 -0.032 0.000 0.985 470 Q CA -0.250 55.617 55.803 0.107 0.000 0.873 470 Q CB 1.600 30.453 28.738 0.192 0.000 1.306 470 Q HN 0.061 nan 8.270 nan 0.000 0.447 471 Q N 1.583 121.283 119.800 -0.166 0.000 2.309 471 Q HA 0.382 4.723 4.340 0.001 0.000 0.270 471 Q C -1.269 174.455 176.000 -0.460 0.000 1.023 471 Q CA -0.441 55.032 55.803 -0.551 0.000 0.758 471 Q CB 2.478 30.559 28.738 -1.095 0.000 1.247 471 Q HN 0.289 nan 8.270 nan 0.000 0.455 472 K N 2.162 122.414 120.400 -0.247 0.000 2.203 472 K HA 0.498 4.818 4.320 0.001 0.000 0.251 472 K C -1.840 174.946 176.600 0.310 0.000 0.944 472 K CA -0.609 55.703 56.287 0.041 0.000 0.829 472 K CB 1.273 33.804 32.500 0.052 0.000 1.125 472 K HN 0.563 nan 8.250 nan 0.000 0.430 473 Y N 3.480 123.932 120.300 0.253 0.000 2.457 473 Y HA 0.506 5.057 4.550 0.001 0.000 0.343 473 Y C -2.116 173.831 175.900 0.078 0.000 0.994 473 Y CA -1.043 57.200 58.100 0.238 0.000 1.031 473 Y CB 1.248 39.849 38.460 0.235 0.000 1.246 473 Y HN 0.443 nan 8.280 nan 0.000 0.449 474 L N 6.497 127.180 121.223 -0.899 0.000 2.415 474 L HA 0.829 5.169 4.340 0.001 0.000 0.268 474 L C 0.052 176.270 176.870 -1.088 0.000 0.984 474 L CA -0.044 54.337 54.840 -0.765 0.000 0.853 474 L CB 1.531 43.383 42.059 -0.346 0.000 1.215 474 L HN 0.875 nan 8.230 nan 0.000 0.419 475 G N 1.556 109.781 108.800 -0.959 0.000 3.021 475 G HA2 0.804 4.764 3.960 0.001 0.000 0.290 475 G HA3 0.804 4.764 3.960 0.001 0.000 0.290 475 G C -1.614 173.100 174.900 -0.309 0.000 1.291 475 G CA -0.599 44.179 45.100 -0.536 0.000 0.834 475 G HN 0.138 nan 8.290 nan 0.000 0.564 476 V N -0.132 119.694 119.914 -0.146 0.000 2.656 476 V HA 0.600 4.721 4.120 0.001 0.000 0.307 476 V C 0.048 176.040 176.094 -0.170 0.000 1.051 476 V CA -0.694 61.550 62.300 -0.092 0.000 0.893 476 V CB 0.880 32.748 31.823 0.076 0.000 0.999 476 V HN 1.266 nan 8.190 nan 0.000 0.426 477 C N 3.542 122.696 119.300 -0.243 0.000 3.044 477 C HA 0.977 5.437 4.460 0.001 0.000 0.315 477 C C -0.640 174.143 174.990 -0.345 0.000 1.320 477 C CA -0.960 57.740 59.018 -0.530 0.000 1.582 477 C CB 2.014 29.122 27.740 -1.055 0.000 2.039 477 C HN 1.060 nan 8.230 nan 0.000 0.466 478 R N 1.628 121.906 120.500 -0.370 0.000 2.510 478 R HA 0.571 4.912 4.340 0.001 0.000 0.287 478 R C -1.383 174.982 176.300 0.108 0.000 1.084 478 R CA -0.604 55.476 56.100 -0.033 0.000 0.934 478 R CB 1.062 31.434 30.300 0.121 0.000 1.201 478 R HN 0.955 nan 8.270 nan 0.000 0.431 479 L N 5.220 126.566 121.223 0.206 0.000 2.485 479 L HA 0.204 4.544 4.340 0.001 0.000 0.275 479 L C -1.837 175.136 176.870 0.172 0.000 1.207 479 L CA -1.572 53.434 54.840 0.278 0.000 0.855 479 L CB 0.325 42.495 42.059 0.184 0.000 1.114 479 L HN 0.440 nan 8.230 nan 0.000 0.485 480 P HA 0.256 nan 4.420 nan 0.000 0.267 480 P C -0.007 177.327 177.300 0.057 0.000 1.205 480 P CA 0.274 63.429 63.100 0.092 0.000 0.765 480 P CB 0.900 32.640 31.700 0.067 0.000 0.828 481 G N 3.254 112.080 108.800 0.043 0.000 2.347 481 G HA2 0.161 4.121 3.960 0.001 0.000 0.477 481 G HA3 0.161 4.121 3.960 0.001 0.000 0.477 481 G C -3.259 171.651 174.900 0.016 0.000 1.349 481 G CA -0.966 44.150 45.100 0.026 0.000 1.000 481 G HN 0.463 nan 8.290 nan 0.000 0.605 482 P HA 0.521 nan 4.420 nan 0.000 0.284 482 P C 0.997 178.292 177.300 -0.009 0.000 1.258 482 P CA 1.070 64.168 63.100 -0.003 0.000 0.824 482 P CB 1.247 32.946 31.700 -0.003 0.000 1.038 483 G N 1.091 109.878 108.800 -0.022 0.000 2.196 483 G HA2 -0.220 3.740 3.960 0.001 0.000 0.268 483 G HA3 -0.220 3.740 3.960 0.001 0.000 0.268 483 G C 0.463 175.343 174.900 -0.034 0.000 0.975 483 G CA -0.127 44.956 45.100 -0.029 0.000 0.648 483 G HN 0.609 nan 8.290 nan 0.000 0.538 484 R N 0.137 120.619 120.500 -0.029 0.000 2.679 484 R HA 0.557 4.897 4.340 0.001 0.000 0.269 484 R C 0.858 177.111 176.300 -0.077 0.000 1.076 484 R CA -0.001 56.084 56.100 -0.024 0.000 1.160 484 R CB 0.375 30.681 30.300 0.011 0.000 1.054 484 R HN 0.494 nan 8.270 nan 0.000 0.507 485 R N 0.373 120.833 120.500 -0.066 0.000 2.803 485 R HA 0.335 4.676 4.340 0.001 0.000 0.276 485 R C -0.402 175.862 176.300 -0.060 0.000 0.978 485 R CA -0.828 55.190 56.100 -0.136 0.000 0.939 485 R CB 1.580 31.826 30.300 -0.089 0.000 1.179 485 R HN 0.617 nan 8.270 nan 0.000 0.472 486 H N 1.789 120.755 119.070 -0.174 0.000 2.848 486 H HA 0.146 4.703 4.556 0.001 0.000 0.341 486 H C 0.025 175.361 175.328 0.013 0.000 1.060 486 H CA -0.179 55.766 56.048 -0.173 0.000 1.444 486 H CB 0.647 30.109 29.762 -0.500 0.000 1.446 486 H HN 0.021 nan 8.280 nan 0.000 0.583 487 R N 2.642 123.252 120.500 0.184 0.000 2.744 487 R HA 0.363 4.703 4.340 0.001 0.000 0.279 487 R C -0.279 176.072 176.300 0.085 0.000 0.977 487 R CA -1.005 55.190 56.100 0.159 0.000 0.906 487 R CB 1.883 32.229 30.300 0.078 0.000 1.197 487 R HN 0.650 nan 8.270 nan 0.000 0.463 488 R N 1.176 121.665 120.500 -0.018 0.000 2.390 488 R HA 0.360 4.700 4.340 0.001 0.000 0.291 488 R C -0.347 175.876 176.300 -0.128 0.000 1.070 488 R CA -0.595 55.372 56.100 -0.222 0.000 1.014 488 R CB 0.640 30.696 30.300 -0.407 0.000 1.007 488 R HN 0.227 nan 8.270 nan 0.000 0.466 489 L N 2.366 123.503 121.223 -0.144 0.000 2.385 489 L HA 0.415 4.755 4.340 0.001 0.000 0.273 489 L C -1.444 175.396 176.870 -0.049 0.000 0.990 489 L CA -0.359 54.453 54.840 -0.047 0.000 0.821 489 L CB 2.146 44.217 42.059 0.021 0.000 1.279 489 L HN 0.501 nan 8.230 nan 0.000 0.412 490 D N 6.163 126.561 120.400 -0.003 0.000 2.492 490 D HA 0.487 5.128 4.640 0.001 0.000 0.248 490 D C -0.654 175.684 176.300 0.064 0.000 1.101 490 D CA 0.135 54.136 54.000 0.002 0.000 0.840 490 D CB 2.203 42.984 40.800 -0.031 0.000 1.209 490 D HN 0.439 nan 8.370 nan 0.000 0.524 491 I N 3.004 123.681 120.570 0.179 0.000 2.433 491 I HA 0.456 4.626 4.170 0.001 0.000 0.292 491 I C -0.226 175.998 176.117 0.179 0.000 1.001 491 I CA -0.735 60.676 61.300 0.185 0.000 1.119 491 I CB 1.684 39.827 38.000 0.239 0.000 1.289 491 I HN 0.114 nan 8.210 nan 0.000 0.438 492 I N 6.454 127.063 120.570 0.065 0.000 2.534 492 I HA 0.394 4.565 4.170 0.001 0.000 0.288 492 I C -0.816 175.355 176.117 0.090 0.000 1.077 492 I CA -0.850 60.453 61.300 0.005 0.000 1.051 492 I CB 2.215 40.026 38.000 -0.315 0.000 1.234 492 I HN 0.116 nan 8.210 nan 0.000 0.425 493 V N 6.537 126.527 119.914 0.126 0.000 2.384 493 V HA 0.624 4.744 4.120 0.001 0.000 0.287 493 V C -0.073 176.115 176.094 0.157 0.000 1.020 493 V CA -0.608 61.796 62.300 0.174 0.000 0.850 493 V CB 1.846 33.809 31.823 0.233 0.000 0.987 493 V HN 0.563 nan 8.190 nan 0.000 0.436 494 V N 3.518 123.536 119.914 0.173 0.000 3.078 494 V HA 0.780 4.901 4.120 0.001 0.000 0.311 494 V C -2.992 173.069 176.094 -0.053 0.000 1.138 494 V CA -2.961 59.419 62.300 0.133 0.000 1.007 494 V CB 2.352 34.292 31.823 0.195 0.000 1.045 494 V HN 0.612 nan 8.190 nan 0.000 0.432 495 P HA 0.199 nan 4.420 nan 0.000 0.271 495 P C -0.207 177.059 177.300 -0.056 0.000 1.218 495 P CA 0.142 62.986 63.100 -0.427 0.000 0.780 495 P CB 0.257 31.888 31.700 -0.114 0.000 0.901 496 Y N 2.370 122.578 120.300 -0.153 0.000 2.256 496 Y HA -0.222 4.329 4.550 0.001 0.000 0.288 496 Y C 2.195 178.153 175.900 0.097 0.000 1.155 496 Y CA 2.277 60.385 58.100 0.013 0.000 1.203 496 Y CB -0.686 37.774 38.460 0.000 0.000 0.980 496 Y HN 0.340 nan 8.280 nan 0.000 0.530 497 S N -1.181 114.584 115.700 0.108 0.000 2.547 497 S HA -0.102 4.369 4.470 0.001 0.000 0.235 497 S C 1.285 175.908 174.600 0.037 0.000 0.980 497 S CA 1.280 59.517 58.200 0.061 0.000 0.941 497 S CB -0.244 63.002 63.200 0.077 0.000 0.763 497 S HN 0.641 nan 8.310 nan 0.000 0.532 498 E N -1.036 119.196 120.200 0.053 0.000 2.641 498 E HA 0.254 4.605 4.350 0.001 0.000 0.224 498 E C 0.714 177.359 176.600 0.074 0.000 0.951 498 E CA -0.318 56.123 56.400 0.067 0.000 1.102 498 E CB 0.039 29.808 29.700 0.115 0.000 1.091 498 E HN 0.483 nan 8.360 nan 0.000 0.507 499 F N 2.453 122.343 119.950 -0.100 0.000 2.095 499 F HA -0.243 4.284 4.527 0.001 0.000 0.298 499 F C 2.162 177.934 175.800 -0.046 0.000 1.104 499 F CA 1.887 59.834 58.000 -0.087 0.000 1.232 499 F CB -0.398 38.449 39.000 -0.256 0.000 0.987 499 F HN 0.016 nan 8.300 nan 0.000 0.475 500 A N -0.239 122.462 122.820 -0.199 0.000 1.859 500 A HA -0.294 4.027 4.320 0.001 0.000 0.217 500 A C 2.434 179.913 177.584 -0.175 0.000 1.198 500 A CA 2.243 54.154 52.037 -0.211 0.000 0.629 500 A CB -1.689 17.277 19.000 -0.058 0.000 0.830 500 A HN 0.589 nan 8.150 nan 0.000 0.446 501 C N -1.241 117.999 119.300 -0.100 0.000 2.453 501 C HA 0.137 4.597 4.460 0.001 0.000 0.277 501 C C 3.334 178.262 174.990 -0.103 0.000 1.262 501 C CA 0.556 59.525 59.018 -0.082 0.000 1.718 501 C CB -1.499 26.198 27.740 -0.071 0.000 2.031 501 C HN 0.720 nan 8.230 nan 0.000 0.480 502 A N 0.695 123.463 122.820 -0.087 0.000 1.859 502 A HA -0.208 4.112 4.320 0.001 0.000 0.217 502 A C 2.065 179.692 177.584 0.072 0.000 1.198 502 A CA 2.113 54.163 52.037 0.021 0.000 0.629 502 A CB -0.927 18.188 19.000 0.192 0.000 0.830 502 A HN 0.487 nan 8.150 nan 0.000 0.446 503 L N -0.634 120.497 121.223 -0.154 0.000 1.990 503 L HA -0.187 4.154 4.340 0.001 0.000 0.213 503 L C 2.315 179.160 176.870 -0.041 0.000 1.072 503 L CA 2.479 57.209 54.840 -0.182 0.000 0.755 503 L CB -0.835 40.843 42.059 -0.635 0.000 0.889 503 L HN 0.394 nan 8.230 nan 0.000 0.432 504 L N -1.335 119.853 121.223 -0.059 0.000 2.013 504 L HA -0.284 4.056 4.340 0.001 0.000 0.212 504 L C 2.392 179.281 176.870 0.032 0.000 1.073 504 L CA 2.214 57.068 54.840 0.024 0.000 0.753 504 L CB -1.120 40.970 42.059 0.052 0.000 0.890 504 L HN 0.515 nan 8.230 nan 0.000 0.432 505 Y N -0.609 119.579 120.300 -0.187 0.000 2.114 505 Y HA -0.238 4.312 4.550 0.001 0.000 0.284 505 Y C 2.015 177.734 175.900 -0.303 0.000 1.143 505 Y CA 1.883 59.789 58.100 -0.324 0.000 1.135 505 Y CB -0.495 37.590 38.460 -0.625 0.000 0.980 505 Y HN 0.207 nan 8.280 nan 0.000 0.499 506 F N -0.618 119.357 119.950 0.043 0.000 2.802 506 F HA -0.017 4.511 4.527 0.001 0.000 0.300 506 F C 2.134 177.910 175.800 -0.040 0.000 1.168 506 F CA 1.107 59.089 58.000 -0.030 0.000 1.433 506 F CB -0.767 38.281 39.000 0.080 0.000 1.115 506 F HN -0.026 nan 8.300 nan 0.000 0.582 507 T N -1.112 113.485 114.554 0.072 0.000 3.044 507 T HA 0.321 4.672 4.350 0.001 0.000 0.255 507 T C 1.503 176.189 174.700 -0.022 0.000 1.073 507 T CA 0.776 62.898 62.100 0.037 0.000 1.125 507 T CB -0.484 68.387 68.868 0.004 0.000 0.908 507 T HN 0.459 nan 8.240 nan 0.000 0.480 508 G N 1.863 110.629 108.800 -0.056 0.000 2.601 508 G HA2 -0.263 3.698 3.960 0.001 0.000 0.252 508 G HA3 -0.263 3.698 3.960 0.001 0.000 0.252 508 G C 0.305 175.188 174.900 -0.029 0.000 1.294 508 G CA -0.136 44.940 45.100 -0.039 0.000 0.912 508 G HN 0.962 nan 8.290 nan 0.000 0.574 509 S N -0.103 115.608 115.700 0.018 0.000 2.617 509 S HA 0.626 5.097 4.470 0.001 0.000 0.259 509 S C 1.940 176.588 174.600 0.080 0.000 1.301 509 S CA 0.742 58.974 58.200 0.053 0.000 0.984 509 S CB 1.190 64.439 63.200 0.082 0.000 0.954 509 S HN 2.338 nan 8.310 nan 0.000 0.572 510 A N 1.274 124.114 122.820 0.035 0.000 1.908 510 A HA 0.067 4.388 4.320 0.001 0.000 0.218 510 A C 2.452 180.074 177.584 0.063 0.000 1.181 510 A CA 2.139 54.178 52.037 0.003 0.000 0.627 510 A CB -1.819 17.185 19.000 0.006 0.000 0.818 510 A HN 1.375 nan 8.150 nan 0.000 0.445 511 A N -1.256 121.640 122.820 0.127 0.000 1.877 511 A HA -0.088 4.232 4.320 0.001 0.000 0.216 511 A C 2.092 179.776 177.584 0.167 0.000 1.186 511 A CA 1.654 53.787 52.037 0.160 0.000 0.620 511 A CB -0.779 18.369 19.000 0.246 0.000 0.822 511 A HN 0.759 nan 8.150 nan 0.000 0.443 512 F N 1.420 121.412 119.950 0.070 0.000 2.171 512 F HA -0.214 4.313 4.527 0.001 0.000 0.300 512 F C 2.053 177.843 175.800 -0.015 0.000 1.090 512 F CA 1.983 60.005 58.000 0.035 0.000 1.293 512 F CB -0.158 38.841 39.000 -0.002 0.000 1.013 512 F HN 0.213 nan 8.300 nan 0.000 0.486 513 N N 0.962 119.681 118.700 0.032 0.000 2.142 513 N HA -0.156 4.585 4.740 0.001 0.000 0.186 513 N C 2.120 177.559 175.510 -0.117 0.000 1.023 513 N CA 1.420 54.427 53.050 -0.073 0.000 0.852 513 N CB -0.931 37.529 38.487 -0.045 0.000 0.998 513 N HN 0.424 nan 8.380 nan 0.000 0.424 514 A N 1.327 124.115 122.820 -0.052 0.000 1.873 514 A HA -0.230 4.090 4.320 0.001 0.000 0.218 514 A C 2.515 180.041 177.584 -0.096 0.000 1.193 514 A CA 2.693 54.710 52.037 -0.034 0.000 0.629 514 A CB -1.096 17.916 19.000 0.021 0.000 0.826 514 A HN 0.503 nan 8.150 nan 0.000 0.447 515 S N -0.568 115.045 115.700 -0.145 0.000 2.353 515 S HA -0.247 4.224 4.470 0.001 0.000 0.222 515 S C 1.993 176.437 174.600 -0.260 0.000 1.035 515 S CA 1.979 60.068 58.200 -0.185 0.000 1.025 515 S CB -0.617 62.463 63.200 -0.200 0.000 0.902 515 S HN 0.373 nan 8.310 nan 0.000 0.440 516 M N 1.942 121.292 119.600 -0.415 0.000 2.088 516 M HA -0.107 4.374 4.480 0.001 0.000 0.256 516 M C 2.479 178.639 176.300 -0.233 0.000 1.071 516 M CA 1.683 56.741 55.300 -0.403 0.000 1.097 516 M CB -1.447 30.865 32.600 -0.481 0.000 1.315 516 M HN 0.429 nan 8.290 nan 0.000 0.406 517 R N -0.291 120.108 120.500 -0.169 0.000 2.080 517 R HA -0.136 4.204 4.340 0.001 0.000 0.236 517 R C 2.316 178.556 176.300 -0.101 0.000 1.137 517 R CA 1.744 57.780 56.100 -0.107 0.000 0.943 517 R CB -0.740 29.522 30.300 -0.063 0.000 0.846 517 R HN 0.460 nan 8.270 nan 0.000 0.431 518 A N 1.399 124.158 122.820 -0.102 0.000 1.892 518 A HA -0.207 4.113 4.320 0.001 0.000 0.218 518 A C 2.187 179.716 177.584 -0.093 0.000 1.188 518 A CA 1.465 53.447 52.037 -0.091 0.000 0.631 518 A CB -0.653 18.295 19.000 -0.088 0.000 0.822 518 A HN 0.361 nan 8.150 nan 0.000 0.447 519 L N -0.936 120.218 121.223 -0.114 0.000 2.056 519 L HA -0.079 4.262 4.340 0.001 0.000 0.207 519 L C 2.790 179.604 176.870 -0.093 0.000 1.078 519 L CA 1.467 56.245 54.840 -0.103 0.000 0.749 519 L CB -0.362 41.621 42.059 -0.128 0.000 0.901 519 L HN 0.380 nan 8.230 nan 0.000 0.433 520 A N -0.182 122.574 122.820 -0.107 0.000 1.978 520 A HA -0.282 4.038 4.320 0.001 0.000 0.220 520 A C 2.364 179.907 177.584 -0.067 0.000 1.170 520 A CA 2.018 54.002 52.037 -0.089 0.000 0.636 520 A CB -0.545 18.397 19.000 -0.097 0.000 0.810 520 A HN 0.507 nan 8.150 nan 0.000 0.448 521 K N -0.055 120.305 120.400 -0.067 0.000 2.057 521 K HA -0.131 4.189 4.320 0.001 0.000 0.207 521 K C 1.512 178.082 176.600 -0.050 0.000 1.049 521 K CA 1.752 58.005 56.287 -0.056 0.000 0.931 521 K CB -0.331 32.134 32.500 -0.059 0.000 0.714 521 K HN 0.556 nan 8.250 nan 0.000 0.440 522 T N -1.074 113.449 114.554 -0.053 0.000 3.509 522 T HA 0.147 4.498 4.350 0.001 0.000 0.250 522 T C 0.552 175.229 174.700 -0.039 0.000 1.076 522 T CA -0.059 62.014 62.100 -0.045 0.000 0.966 522 T CB 0.130 68.971 68.868 -0.046 0.000 1.046 522 T HN 0.055 nan 8.240 nan 0.000 0.591 523 K N 0.141 120.518 120.400 -0.039 0.000 2.582 523 K HA 0.309 4.629 4.320 0.001 0.000 0.204 523 K C 1.083 177.666 176.600 -0.029 0.000 1.221 523 K CA 0.169 56.437 56.287 -0.033 0.000 1.048 523 K CB 0.800 33.278 32.500 -0.036 0.000 1.011 523 K HN 0.431 nan 8.250 nan 0.000 0.597 524 G N 2.475 111.256 108.800 -0.031 0.000 2.295 524 G HA2 -0.291 3.670 3.960 0.001 0.000 0.287 524 G HA3 -0.291 3.670 3.960 0.001 0.000 0.287 524 G C -0.013 174.870 174.900 -0.028 0.000 1.055 524 G CA 0.887 45.970 45.100 -0.028 0.000 0.922 524 G HN 0.231 nan 8.290 nan 0.000 0.503 525 M N -0.586 118.993 119.600 -0.035 0.000 2.664 525 M HA 0.692 5.173 4.480 0.001 0.000 0.279 525 M C -0.057 176.217 176.300 -0.043 0.000 1.275 525 M CA -0.539 54.739 55.300 -0.037 0.000 0.829 525 M CB 2.650 35.226 32.600 -0.040 0.000 1.727 525 M HN 0.644 nan 8.290 nan 0.000 0.459 526 S N 0.967 116.641 115.700 -0.043 0.000 2.540 526 S HA 0.846 5.317 4.470 0.001 0.000 0.275 526 S C -1.660 172.907 174.600 -0.054 0.000 1.123 526 S CA -0.845 57.326 58.200 -0.047 0.000 0.907 526 S CB 2.112 65.290 63.200 -0.037 0.000 1.081 526 S HN 0.635 nan 8.310 nan 0.000 0.476 527 L N 2.696 123.880 121.223 -0.066 0.000 2.356 527 L HA 0.844 5.184 4.340 0.001 0.000 0.277 527 L C -0.226 176.586 176.870 -0.095 0.000 0.996 527 L CA 0.223 55.016 54.840 -0.079 0.000 0.822 527 L CB 1.845 43.847 42.059 -0.095 0.000 1.256 527 L HN 1.125 nan 8.230 nan 0.000 0.413 528 S N 2.486 118.107 115.700 -0.132 0.000 2.811 528 S HA 0.488 4.958 4.470 0.001 0.000 0.311 528 S C 0.472 174.814 174.600 -0.431 0.000 1.152 528 S CA -0.186 57.858 58.200 -0.261 0.000 0.864 528 S CB 1.169 64.274 63.200 -0.158 0.000 1.226 528 S HN 0.658 nan 8.310 nan 0.000 0.541 529 E N 0.326 120.012 120.200 -0.857 0.000 2.478 529 E HA -0.149 4.201 4.350 0.001 0.000 0.198 529 E C 0.644 176.915 176.600 -0.549 0.000 1.046 529 E CA 0.985 56.824 56.400 -0.936 0.000 0.870 529 E CB -0.468 28.400 29.700 -1.387 0.000 0.818 529 E HN 0.757 nan 8.360 nan 0.000 0.527 530 H N 1.118 120.061 119.070 -0.211 0.000 2.361 530 H HA 0.503 5.059 4.556 0.001 0.000 0.308 530 H C 1.013 176.295 175.328 -0.076 0.000 1.053 530 H CA 1.158 57.144 56.048 -0.102 0.000 1.377 530 H CB 0.649 30.361 29.762 -0.084 0.000 1.434 530 H HN 0.320 nan 8.280 nan 0.000 0.548 531 A N 0.324 123.166 122.820 0.038 0.000 2.522 531 A HA 0.348 4.669 4.320 0.001 0.000 0.291 531 A C -1.912 175.661 177.584 -0.018 0.000 1.039 531 A CA -0.740 51.300 52.037 0.005 0.000 0.643 531 A CB 0.537 19.551 19.000 0.024 0.000 1.310 531 A HN 0.085 nan 8.150 nan 0.000 0.436 532 L N 1.549 122.759 121.223 -0.021 0.000 2.261 532 L HA 0.704 5.045 4.340 0.001 0.000 0.289 532 L C -0.076 176.782 176.870 -0.019 0.000 1.059 532 L CA 0.553 55.375 54.840 -0.029 0.000 0.816 532 L CB 0.408 42.449 42.059 -0.030 0.000 1.191 532 L HN 0.647 nan 8.230 nan 0.000 0.431 533 S N 2.163 117.849 115.700 -0.023 0.000 2.726 533 S HA 0.669 5.140 4.470 0.001 0.000 0.308 533 S C -0.110 174.477 174.600 -0.021 0.000 1.115 533 S CA -0.682 57.507 58.200 -0.017 0.000 0.965 533 S CB 1.634 64.825 63.200 -0.016 0.000 1.145 533 S HN 0.664 nan 8.310 nan 0.000 0.532 534 T N 1.991 116.535 114.554 -0.017 0.000 2.847 534 T HA 0.563 4.914 4.350 0.001 0.000 0.279 534 T C 0.418 175.106 174.700 -0.020 0.000 0.984 534 T CA -0.410 61.679 62.100 -0.017 0.000 0.988 534 T CB 0.483 69.343 68.868 -0.013 0.000 1.040 534 T HN 0.801 nan 8.240 nan 0.000 0.528 535 A N 1.480 124.288 122.820 -0.020 0.000 2.565 535 A HA 0.336 4.656 4.320 0.001 0.000 0.237 535 A C 0.739 178.311 177.584 -0.018 0.000 1.053 535 A CA -0.536 51.488 52.037 -0.021 0.000 0.755 535 A CB -0.534 18.453 19.000 -0.021 0.000 0.980 535 A HN 0.908 nan 8.150 nan 0.000 0.506 536 V N 2.025 121.927 119.914 -0.019 0.000 2.637 536 V HA 0.307 4.427 4.120 0.001 0.000 0.296 536 V C 0.532 176.617 176.094 -0.015 0.000 1.046 536 V CA -0.615 61.675 62.300 -0.017 0.000 1.066 536 V CB 0.660 32.473 31.823 -0.017 0.000 0.968 536 V HN 0.618 nan 8.190 nan 0.000 0.483 537 V N 7.134 127.040 119.914 -0.014 0.000 2.356 537 V HA 0.128 4.248 4.120 0.001 0.000 0.244 537 V C 1.154 177.240 176.094 -0.012 0.000 1.120 537 V CA 0.081 62.373 62.300 -0.012 0.000 1.181 537 V CB -1.336 30.480 31.823 -0.011 0.000 1.244 537 V HN 1.059 nan 8.190 nan 0.000 0.487 538 R N 3.074 123.566 120.500 -0.013 0.000 2.202 538 R HA 0.415 4.755 4.340 0.001 0.000 0.334 538 R C 0.403 176.695 176.300 -0.012 0.000 1.036 538 R CA -0.683 55.410 56.100 -0.013 0.000 0.878 538 R CB 0.532 30.823 30.300 -0.015 0.000 1.067 538 R HN 0.666 nan 8.270 nan 0.000 0.457 539 N N 2.201 120.894 118.700 -0.011 0.000 2.178 539 N HA -0.098 4.642 4.740 0.001 0.000 0.222 539 N C 0.276 175.779 175.510 -0.011 0.000 1.350 539 N CA 0.314 53.358 53.050 -0.010 0.000 0.874 539 N CB -0.065 38.416 38.487 -0.009 0.000 1.086 539 N HN 0.567 nan 8.380 nan 0.000 0.452 540 T N -0.715 113.833 114.554 -0.010 0.000 1.994 540 T HA -0.415 3.935 4.350 0.001 0.000 0.164 540 T C 1.908 176.601 174.700 -0.011 0.000 1.867 540 T CA 3.334 65.428 62.100 -0.010 0.000 1.072 540 T CB -1.930 66.933 68.868 -0.009 0.000 0.852 540 T HN 0.815 nan 8.240 nan 0.000 0.387 541 H N 0.643 119.706 119.070 -0.011 0.000 2.472 541 H HA 0.190 4.746 4.556 0.001 0.000 0.296 541 H C 1.641 176.961 175.328 -0.014 0.000 1.120 541 H CA 1.800 57.841 56.048 -0.012 0.000 1.250 541 H CB -1.006 28.750 29.762 -0.011 0.000 1.366 541 H HN 1.424 nan 8.280 nan 0.000 0.524 542 G N -2.138 106.654 108.800 -0.013 0.000 3.002 542 G HA2 0.398 4.358 3.960 0.001 0.000 0.224 542 G HA3 0.398 4.358 3.960 0.001 0.000 0.224 542 G C 0.303 175.194 174.900 -0.014 0.000 1.013 542 G CA 0.942 46.033 45.100 -0.015 0.000 1.200 542 G HN 1.603 nan 8.290 nan 0.000 0.589 543 A N -0.214 122.598 122.820 -0.013 0.000 1.936 543 A HA 1.126 5.446 4.320 0.001 0.000 0.197 543 A C 0.825 178.402 177.584 -0.011 0.000 2.189 543 A CA 1.537 53.568 52.037 -0.011 0.000 1.491 543 A CB 0.033 19.027 19.000 -0.009 0.000 1.021 543 A HN 2.179 nan 8.150 nan 0.000 0.537 544 K N -2.329 118.065 120.400 -0.010 0.000 2.607 544 K HA 0.788 5.108 4.320 0.001 0.000 0.287 544 K C -0.500 176.095 176.600 -0.010 0.000 0.996 544 K CA 0.269 56.550 56.287 -0.010 0.000 0.876 544 K CB 0.699 33.193 32.500 -0.010 0.000 1.496 544 K HN 2.018 nan 8.250 nan 0.000 0.415 545 V N -1.845 118.063 119.914 -0.010 0.000 5.056 545 V HA 0.577 4.698 4.120 0.001 0.000 0.637 545 V C 0.530 176.619 176.094 -0.009 0.000 2.120 545 V CA 1.150 63.445 62.300 -0.009 0.000 2.849 545 V CB -0.167 31.651 31.823 -0.009 0.000 1.004 545 V HN 2.298 nan 8.190 nan 0.000 0.485 546 G N 0.386 109.180 108.800 -0.011 0.000 2.146 546 G HA2 0.491 4.452 3.960 0.001 0.000 0.261 546 G HA3 0.491 4.452 3.960 0.001 0.000 0.261 546 G C -3.523 171.369 174.900 -0.013 0.000 1.745 546 G CA -0.080 45.014 45.100 -0.011 0.000 0.905 546 G HN 0.175 nan 8.290 nan 0.000 0.746 547 P HA 0.361 nan 4.420 nan 0.000 0.267 547 P C 1.024 178.315 177.300 -0.015 0.000 1.200 547 P CA 0.547 63.637 63.100 -0.016 0.000 0.772 547 P CB 0.842 32.531 31.700 -0.020 0.000 0.855 548 G N 1.857 110.648 108.800 -0.015 0.000 2.599 548 G HA2 0.217 4.177 3.960 0.001 0.000 0.264 548 G HA3 0.217 4.177 3.960 0.001 0.000 0.264 548 G C -0.429 174.464 174.900 -0.012 0.000 1.200 548 G CA -0.562 44.530 45.100 -0.014 0.000 0.896 548 G HN 0.488 nan 8.290 nan 0.000 0.536 549 R N -0.563 119.931 120.500 -0.009 0.000 2.490 549 R HA 0.316 4.656 4.340 0.001 0.000 0.280 549 R C -0.404 175.893 176.300 -0.006 0.000 1.077 549 R CA -0.494 55.602 56.100 -0.006 0.000 1.065 549 R CB 0.624 30.922 30.300 -0.003 0.000 1.003 549 R HN 0.198 nan 8.270 nan 0.000 0.470 550 V N 6.431 126.343 119.914 -0.003 0.000 2.461 550 V HA 0.180 4.301 4.120 0.001 0.000 0.275 550 V C 0.339 176.435 176.094 0.004 0.000 1.047 550 V CA -0.419 61.880 62.300 -0.000 0.000 0.955 550 V CB 1.063 32.888 31.823 0.002 0.000 0.988 550 V HN 0.622 nan 8.190 nan 0.000 0.471 551 L N 7.789 129.014 121.223 0.003 0.000 2.305 551 L HA 0.397 4.737 4.340 0.001 0.000 0.281 551 L C -1.890 174.988 176.870 0.014 0.000 1.085 551 L CA -1.667 53.178 54.840 0.008 0.000 0.813 551 L CB 1.221 43.283 42.059 0.004 0.000 1.157 551 L HN 0.454 nan 8.230 nan 0.000 0.436 552 P HA 0.046 nan 4.420 nan 0.000 0.269 552 P C -0.481 176.837 177.300 0.029 0.000 1.252 552 P CA -0.156 62.960 63.100 0.026 0.000 0.780 552 P CB 0.310 32.028 31.700 0.030 0.000 0.829 553 T N 1.019 115.589 114.554 0.027 0.000 3.060 553 T HA 0.385 4.736 4.350 0.001 0.000 0.367 553 T C -2.124 172.593 174.700 0.027 0.000 1.229 553 T CA -2.181 59.939 62.100 0.032 0.000 1.104 553 T CB 1.100 69.984 68.868 0.027 0.000 1.083 553 T HN 0.016 nan 8.240 nan 0.000 0.524 554 P HA 0.003 nan 4.420 nan 0.000 0.217 554 P C 0.822 178.144 177.300 0.036 0.000 1.150 554 P CA 1.148 64.269 63.100 0.034 0.000 0.832 554 P CB 0.192 31.928 31.700 0.059 0.000 0.787 555 T N -5.791 108.800 114.554 0.062 0.000 2.812 555 T HA 0.314 4.665 4.350 0.001 0.000 0.294 555 T C 0.806 175.579 174.700 0.121 0.000 1.159 555 T CA -0.805 61.345 62.100 0.083 0.000 1.008 555 T CB 1.452 70.378 68.868 0.097 0.000 1.289 555 T HN -0.163 nan 8.240 nan 0.000 0.514 556 E N 0.353 120.651 120.200 0.163 0.000 2.085 556 E HA -0.161 4.189 4.350 0.001 0.000 0.194 556 E C 1.906 178.777 176.600 0.452 0.000 0.994 556 E CA 1.310 57.883 56.400 0.288 0.000 0.801 556 E CB -0.123 29.766 29.700 0.315 0.000 0.743 556 E HN 0.577 nan 8.360 nan 0.000 0.453 557 K N 0.741 121.369 120.400 0.379 0.000 2.113 557 K HA -0.185 4.136 4.320 0.001 0.000 0.208 557 K C 1.765 178.544 176.600 0.298 0.000 1.047 557 K CA 1.429 57.930 56.287 0.357 0.000 0.928 557 K CB -0.097 32.467 32.500 0.107 0.000 0.716 557 K HN 0.166 nan 8.250 nan 0.000 0.446 558 D N 0.557 121.079 120.400 0.203 0.000 2.149 558 D HA -0.135 4.505 4.640 0.001 0.000 0.198 558 D C 2.005 178.395 176.300 0.149 0.000 0.990 558 D CA 1.116 55.203 54.000 0.144 0.000 0.839 558 D CB -0.064 40.794 40.800 0.096 0.000 0.948 558 D HN -0.002 nan 8.370 nan 0.000 0.460 559 V N 0.818 120.838 119.914 0.177 0.000 2.270 559 V HA -0.221 3.899 4.120 0.001 0.000 0.245 559 V C 2.226 178.366 176.094 0.077 0.000 1.043 559 V CA 1.289 63.641 62.300 0.086 0.000 1.014 559 V CB -0.677 31.163 31.823 0.028 0.000 0.645 559 V HN 0.025 nan 8.190 nan 0.000 0.447 560 F N 0.508 120.497 119.950 0.065 0.000 2.126 560 F HA -0.186 4.342 4.527 0.001 0.000 0.299 560 F C 2.617 178.453 175.800 0.061 0.000 1.096 560 F CA 2.206 60.246 58.000 0.066 0.000 1.255 560 F CB -0.572 38.492 39.000 0.107 0.000 0.997 560 F HN -0.003 nan 8.300 nan 0.000 0.479 561 R N 0.791 121.452 120.500 0.267 0.000 2.082 561 R HA -0.169 4.171 4.340 0.001 0.000 0.234 561 R C 2.193 178.550 176.300 0.094 0.000 1.136 561 R CA 1.704 57.898 56.100 0.158 0.000 0.935 561 R CB -0.685 29.692 30.300 0.129 0.000 0.842 561 R HN 0.290 nan 8.270 nan 0.000 0.430 562 L N 0.727 121.993 121.223 0.072 0.000 2.187 562 L HA -0.187 4.154 4.340 0.001 0.000 0.213 562 L C 2.341 179.220 176.870 0.014 0.000 1.100 562 L CA 1.010 55.871 54.840 0.036 0.000 0.765 562 L CB -0.291 41.783 42.059 0.024 0.000 0.904 562 L HN 0.354 nan 8.230 nan 0.000 0.437 563 L N -0.601 120.624 121.223 0.003 0.000 2.341 563 L HA 0.079 4.420 4.340 0.001 0.000 0.214 563 L C 1.202 178.069 176.870 -0.005 0.000 1.115 563 L CA 0.607 55.429 54.840 -0.031 0.000 0.820 563 L CB -0.287 41.712 42.059 -0.101 0.000 0.944 563 L HN 0.483 nan 8.230 nan 0.000 0.452 564 G N 0.824 109.646 108.800 0.036 0.000 2.325 564 G HA2 -0.191 3.769 3.960 0.001 0.000 0.248 564 G HA3 -0.191 3.769 3.960 0.001 0.000 0.248 564 G C -0.723 174.219 174.900 0.070 0.000 1.108 564 G CA -0.394 44.736 45.100 0.049 0.000 0.881 564 G HN 0.094 nan 8.290 nan 0.000 0.494 565 L N 0.297 121.596 121.223 0.127 0.000 2.409 565 L HA 0.710 5.051 4.340 0.001 0.000 0.262 565 L C -2.004 175.025 176.870 0.264 0.000 0.992 565 L CA -2.197 52.750 54.840 0.179 0.000 0.817 565 L CB 2.159 44.329 42.059 0.184 0.000 1.350 565 L HN 0.013 nan 8.230 nan 0.000 0.411 566 P HA 0.051 nan 4.420 nan 0.000 0.276 566 P C -0.731 176.672 177.300 0.172 0.000 1.264 566 P CA -0.296 62.907 63.100 0.171 0.000 0.769 566 P CB 0.242 32.011 31.700 0.115 0.000 0.840 567 Y N 5.063 125.306 120.300 -0.095 0.000 3.059 567 Y HA -0.143 4.408 4.550 0.001 0.000 0.343 567 Y C 0.358 176.000 175.900 -0.430 0.000 1.273 567 Y CA 0.815 58.567 58.100 -0.581 0.000 1.572 567 Y CB 0.385 38.556 38.460 -0.482 0.000 1.228 567 Y HN 0.338 nan 8.280 nan 0.000 0.610 568 R N 5.277 125.143 120.500 -1.057 0.000 2.393 568 R HA 0.217 4.558 4.340 0.001 0.000 0.315 568 R C -0.605 175.291 176.300 -0.674 0.000 0.952 568 R CA -1.013 54.797 56.100 -0.483 0.000 0.842 568 R CB 1.234 31.450 30.300 -0.140 0.000 1.163 568 R HN 0.629 nan 8.270 nan 0.000 0.450 569 E N 3.425 123.499 120.200 -0.210 0.000 2.413 569 E HA -0.024 4.326 4.350 0.001 0.000 0.263 569 E C -1.633 174.836 176.600 -0.218 0.000 1.015 569 E CA -1.505 54.849 56.400 -0.077 0.000 0.916 569 E CB 0.596 30.304 29.700 0.014 0.000 0.947 569 E HN 0.319 nan 8.360 nan 0.000 0.440 570 P HA -0.237 nan 4.420 nan 0.000 0.218 570 P C 0.928 178.102 177.300 -0.209 0.000 1.150 570 P CA 2.106 65.081 63.100 -0.208 0.000 0.841 570 P CB 0.189 31.823 31.700 -0.110 0.000 0.784 571 A N 0.045 122.767 122.820 -0.163 0.000 2.121 571 A HA -0.160 4.161 4.320 0.001 0.000 0.218 571 A C 1.334 178.800 177.584 -0.196 0.000 1.154 571 A CA 1.113 53.056 52.037 -0.157 0.000 0.679 571 A CB -0.877 18.053 19.000 -0.117 0.000 0.795 571 A HN 0.406 nan 8.150 nan 0.000 0.458 572 E N -0.692 119.371 120.200 -0.228 0.000 3.105 572 E HA 0.322 4.672 4.350 0.001 0.000 0.219 572 E C -0.369 176.026 176.600 -0.341 0.000 1.064 572 E CA -0.477 55.770 56.400 -0.255 0.000 1.342 572 E CB 0.127 29.723 29.700 -0.174 0.000 1.295 572 E HN 0.438 nan 8.360 nan 0.000 0.438 573 R N 0.798 121.045 120.500 -0.422 0.000 2.776 573 R HA 0.142 4.483 4.340 0.001 0.000 0.391 573 R C -0.258 175.843 176.300 -0.332 0.000 1.116 573 R CA -0.289 55.460 56.100 -0.586 0.000 1.056 573 R CB 0.397 30.090 30.300 -1.012 0.000 1.369 573 R HN 0.075 nan 8.270 nan 0.000 0.590 574 D N 0.643 120.805 120.400 -0.396 0.000 2.347 574 D HA -0.037 4.604 4.640 0.001 0.000 0.215 574 D C 0.225 176.532 176.300 0.012 0.000 0.976 574 D CA 1.096 54.900 54.000 -0.327 0.000 0.884 574 D CB 0.253 40.639 40.800 -0.691 0.000 0.915 574 D HN 0.299 nan 8.370 nan 0.000 0.526 575 W N 0.000 121.397 121.300 0.162 0.000 2.388 575 W HA 0.000 4.660 4.660 0.001 0.000 0.303 575 W CA 0.000 57.455 57.345 0.184 0.000 1.226 575 W CB 0.000 29.519 29.460 0.098 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535