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 3kh6_1_A DATA FIRST_RESID 268 DATA SEQUENCE YFQSMTAYEM KIGAITFQVA TGDIATEQVD VIVNSTARTF NRKSGVSRAI DATA SEQUENCE LEGAGQAVES ECAVLAAQPH RDFIITPGGC LKCKIIIHVP GGKDVRKTVT DATA SEQUENCE SVLEECEQRK YTSVSLPAIG TGNAGKNPIT VADNIIDAIV DFSSQHSTPS DATA SEQUENCE LKTVKVVIFQ PELLNIFYDS MKKRDL 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 268 Y HA 0.000 nan 4.550 nan 0.000 0.201 268 Y C 0.000 176.017 175.900 0.195 0.000 1.272 268 Y CA 0.000 58.152 58.100 0.087 0.000 1.940 268 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 269 F N 4.263 123.776 119.950 -0.729 0.000 2.693 269 F HA 0.576 5.404 4.527 0.502 0.000 0.309 269 F C -1.890 173.600 175.800 -0.517 0.000 1.129 269 F CA -0.538 57.198 58.000 -0.441 0.000 0.948 269 F CB 1.985 40.848 39.000 -0.228 0.000 1.315 269 F HN 0.494 nan 8.300 nan 0.000 0.447 270 Q N 3.455 122.644 119.800 -1.019 0.000 2.275 270 Q HA 0.579 5.216 4.340 0.496 0.000 0.266 270 Q C -1.572 173.897 176.000 -0.885 0.000 1.002 270 Q CA -0.886 54.461 55.803 -0.761 0.000 0.761 270 Q CB 2.280 30.764 28.738 -0.423 0.000 1.255 270 Q HN 0.646 nan 8.270 nan 0.000 0.446 271 S N 1.410 116.752 115.700 -0.598 0.000 2.543 271 S HA 0.531 5.298 4.470 0.496 0.000 0.274 271 S C -0.474 173.987 174.600 -0.233 0.000 1.149 271 S CA -1.047 56.915 58.200 -0.397 0.000 0.866 271 S CB 1.025 64.007 63.200 -0.362 0.000 1.111 271 S HN 0.415 nan 8.310 nan 0.000 0.457 272 M N 2.878 122.368 119.600 -0.183 0.000 2.251 272 M HA 0.196 4.973 4.480 0.496 0.000 0.343 272 M C 1.416 177.622 176.300 -0.157 0.000 1.245 272 M CA 0.667 55.846 55.300 -0.201 0.000 1.061 272 M CB 0.053 32.554 32.600 -0.166 0.000 1.723 272 M HN 1.107 nan 8.290 nan 0.000 0.449 273 T N -1.287 113.142 114.554 -0.209 0.000 2.966 273 T HA 0.593 5.241 4.350 0.496 0.000 0.254 273 T C 0.342 174.944 174.700 -0.163 0.000 0.961 273 T CA 0.196 62.208 62.100 -0.146 0.000 0.915 273 T CB 0.508 69.301 68.868 -0.125 0.000 1.186 273 T HN 0.755 nan 8.240 nan 0.000 0.505 274 A N 0.280 122.921 122.820 -0.299 0.000 2.574 274 A HA 0.743 5.361 4.320 0.496 0.000 0.297 274 A C -2.154 175.130 177.584 -0.500 0.000 1.062 274 A CA -0.969 50.915 52.037 -0.255 0.000 0.686 274 A CB 1.208 20.104 19.000 -0.173 0.000 1.285 274 A HN 0.320 nan 8.150 nan 0.000 0.403 275 Y N 0.088 120.327 120.300 -0.102 0.000 2.477 275 Y HA 0.693 5.505 4.550 0.437 0.000 0.347 275 Y C 0.117 175.950 175.900 -0.112 0.000 0.981 275 Y CA -0.428 57.626 58.100 -0.075 0.000 1.033 275 Y CB 2.402 40.864 38.460 0.003 0.000 1.245 275 Y HN 0.800 nan 8.280 nan 0.000 0.455 276 E N 4.435 124.676 120.200 0.068 0.000 2.314 276 E HA 0.689 5.336 4.350 0.496 0.000 0.272 276 E C -1.426 175.217 176.600 0.071 0.000 0.884 276 E CA -0.951 55.456 56.400 0.011 0.000 0.753 276 E CB 1.881 31.578 29.700 -0.005 0.000 1.213 276 E HN 0.741 nan 8.360 nan 0.000 0.432 277 M N 1.599 121.250 119.600 0.085 0.000 2.618 277 M HA 0.564 5.342 4.480 0.496 0.000 0.281 277 M C -1.664 174.727 176.300 0.152 0.000 1.267 277 M CA -1.025 54.357 55.300 0.136 0.000 0.845 277 M CB 2.361 35.070 32.600 0.182 0.000 1.732 277 M HN 0.248 nan 8.290 nan 0.000 0.461 278 K N 1.936 122.412 120.400 0.126 0.000 2.235 278 K HA 0.713 5.330 4.320 0.496 0.000 0.266 278 K C -1.766 174.903 176.600 0.115 0.000 0.980 278 K CA -0.460 55.897 56.287 0.116 0.000 0.849 278 K CB 1.288 33.837 32.500 0.083 0.000 1.098 278 K HN 0.786 nan 8.250 nan 0.000 0.445 279 I N 5.011 125.652 120.570 0.119 0.000 2.466 279 I HA 0.271 4.738 4.170 0.496 0.000 0.279 279 I C 0.796 176.962 176.117 0.082 0.000 1.033 279 I CA -0.529 60.829 61.300 0.095 0.000 1.123 279 I CB 1.226 39.283 38.000 0.094 0.000 1.237 279 I HN 1.026 nan 8.210 nan 0.000 0.460 280 G N 4.841 113.678 108.800 0.063 0.000 2.622 280 G HA2 -0.387 3.871 3.960 0.496 0.000 0.307 280 G HA3 -0.387 3.871 3.960 0.496 0.000 0.307 280 G C 0.930 175.867 174.900 0.061 0.000 1.226 280 G CA 0.596 45.727 45.100 0.053 0.000 0.997 280 G HN 0.812 nan 8.290 nan 0.000 0.551 281 A N -0.569 122.290 122.820 0.064 0.000 2.206 281 A HA 0.499 5.117 4.320 0.496 0.000 0.211 281 A C 1.121 178.758 177.584 0.089 0.000 1.158 281 A CA 1.008 53.086 52.037 0.069 0.000 0.761 281 A CB -0.105 18.933 19.000 0.063 0.000 0.801 281 A HN 0.588 nan 8.150 nan 0.000 0.473 282 I N 1.026 121.661 120.570 0.109 0.000 2.353 282 I HA 0.194 4.662 4.170 0.496 0.000 0.293 282 I C -0.248 175.948 176.117 0.133 0.000 0.992 282 I CA 0.135 61.512 61.300 0.128 0.000 1.268 282 I CB 1.082 39.176 38.000 0.157 0.000 1.387 282 I HN -0.113 nan 8.210 nan 0.000 0.478 283 T N 7.208 121.839 114.554 0.127 0.000 2.728 283 T HA 0.257 4.905 4.350 0.496 0.000 0.296 283 T C -0.418 174.407 174.700 0.208 0.000 0.940 283 T CA -0.083 62.100 62.100 0.138 0.000 1.013 283 T CB 0.163 69.084 68.868 0.089 0.000 0.912 283 T HN 0.274 nan 8.240 nan 0.000 0.484 284 F N 4.623 124.606 119.950 0.055 0.000 2.375 284 F HA 0.497 5.323 4.527 0.498 0.000 0.361 284 F C -0.144 175.697 175.800 0.068 0.000 1.117 284 F CA -1.439 56.596 58.000 0.057 0.000 1.037 284 F CB 1.070 40.112 39.000 0.070 0.000 1.192 284 F HN 0.473 nan 8.300 nan 0.000 0.452 285 Q N 5.029 124.691 119.800 -0.230 0.000 2.309 285 Q HA 0.738 5.376 4.340 0.496 0.000 0.264 285 Q C -2.031 173.693 176.000 -0.459 0.000 1.008 285 Q CA -0.827 54.782 55.803 -0.324 0.000 0.853 285 Q CB 2.160 30.827 28.738 -0.119 0.000 1.314 285 Q HN 0.559 nan 8.270 nan 0.000 0.448 286 V N 2.358 122.048 119.914 -0.373 0.000 2.444 286 V HA 0.888 5.306 4.120 0.496 0.000 0.294 286 V C -0.798 175.235 176.094 -0.102 0.000 1.022 286 V CA -0.445 61.700 62.300 -0.259 0.000 0.850 286 V CB 1.074 32.764 31.823 -0.221 0.000 0.992 286 V HN 0.857 nan 8.190 nan 0.000 0.426 287 A N 2.965 125.719 122.820 -0.110 0.000 2.515 287 A HA 0.860 5.477 4.320 0.496 0.000 0.298 287 A C -0.051 177.490 177.584 -0.073 0.000 1.059 287 A CA -0.576 51.415 52.037 -0.077 0.000 0.698 287 A CB 1.704 20.657 19.000 -0.079 0.000 1.289 287 A HN 0.856 nan 8.150 nan 0.000 0.404 288 T N -0.104 114.414 114.554 -0.060 0.000 2.919 288 T HA 0.619 5.266 4.350 0.496 0.000 0.302 288 T C 0.510 175.178 174.700 -0.052 0.000 1.031 288 T CA 0.329 62.393 62.100 -0.060 0.000 1.127 288 T CB 1.136 69.965 68.868 -0.065 0.000 0.952 288 T HN 2.191 nan 8.240 nan 0.000 0.540 289 G N 0.854 109.635 108.800 -0.032 0.000 2.320 289 G HA2 0.406 4.664 3.960 0.496 0.000 0.296 289 G HA3 0.406 4.664 3.960 0.496 0.000 0.296 289 G C -2.192 172.784 174.900 0.127 0.000 1.306 289 G CA -0.816 44.289 45.100 0.010 0.000 0.836 289 G HN 0.783 nan 8.290 nan 0.000 0.517 290 D N -0.075 120.404 120.400 0.131 0.000 2.440 290 D HA 0.340 5.277 4.640 0.496 0.000 0.239 290 D C 1.287 177.631 176.300 0.074 0.000 1.084 290 D CA -0.750 53.363 54.000 0.188 0.000 0.843 290 D CB 1.435 42.346 40.800 0.184 0.000 1.097 290 D HN 0.328 nan 8.370 nan 0.000 0.531 291 I N 3.305 123.903 120.570 0.047 0.000 2.530 291 I HA -0.262 4.205 4.170 0.496 0.000 0.257 291 I C 1.846 177.954 176.117 -0.015 0.000 1.179 291 I CA 1.126 62.426 61.300 -0.000 0.000 1.440 291 I CB 0.268 38.255 38.000 -0.021 0.000 1.087 291 I HN 0.521 nan 8.210 nan 0.000 0.440 292 A N -0.058 122.756 122.820 -0.010 0.000 2.070 292 A HA -0.225 4.393 4.320 0.496 0.000 0.220 292 A C 2.173 179.750 177.584 -0.012 0.000 1.159 292 A CA 2.022 54.049 52.037 -0.017 0.000 0.656 292 A CB -1.058 17.934 19.000 -0.014 0.000 0.800 292 A HN 0.588 nan 8.150 nan 0.000 0.453 293 T N -2.357 112.195 114.554 -0.003 0.000 3.129 293 T HA 0.103 4.750 4.350 0.496 0.000 0.251 293 T C 0.340 175.030 174.700 -0.016 0.000 1.117 293 T CA -0.084 62.012 62.100 -0.006 0.000 1.034 293 T CB -0.126 68.743 68.868 0.002 0.000 0.968 293 T HN 0.327 nan 8.240 nan 0.000 0.526 294 E N 2.031 122.217 120.200 -0.023 0.000 2.373 294 E HA 0.164 4.812 4.350 0.496 0.000 0.267 294 E C -0.382 176.196 176.600 -0.036 0.000 1.032 294 E CA 0.026 56.407 56.400 -0.031 0.000 0.889 294 E CB 1.194 30.871 29.700 -0.038 0.000 0.984 294 E HN 0.557 nan 8.360 nan 0.000 0.425 295 Q N 2.385 122.164 119.800 -0.035 0.000 2.607 295 Q HA 0.385 5.023 4.340 0.496 0.000 0.247 295 Q C -1.085 174.890 176.000 -0.041 0.000 1.033 295 Q CA -0.410 55.371 55.803 -0.036 0.000 0.769 295 Q CB 0.416 29.139 28.738 -0.026 0.000 1.169 295 Q HN 0.387 nan 8.270 nan 0.000 0.508 296 V N -0.916 118.962 119.914 -0.060 0.000 3.202 296 V HA 0.494 4.911 4.120 0.496 0.000 0.306 296 V C -0.024 175.998 176.094 -0.121 0.000 1.283 296 V CA -0.718 61.539 62.300 -0.071 0.000 1.065 296 V CB 1.876 33.659 31.823 -0.067 0.000 1.079 296 V HN 0.345 nan 8.190 nan 0.000 0.448 297 D N 0.330 120.636 120.400 -0.156 0.000 2.097 297 D HA 0.098 5.035 4.640 0.496 0.000 0.197 297 D C 0.537 176.572 176.300 -0.443 0.000 0.984 297 D CA 1.857 55.670 54.000 -0.312 0.000 0.826 297 D CB 0.189 40.806 40.800 -0.305 0.000 0.973 297 D HN 0.461 nan 8.370 nan 0.000 0.460 298 V N 1.136 120.861 119.914 -0.315 0.000 2.577 298 V HA 0.377 4.794 4.120 0.496 0.000 0.303 298 V C -0.208 175.780 176.094 -0.177 0.000 1.042 298 V CA -0.721 61.411 62.300 -0.279 0.000 0.872 298 V CB 2.503 34.178 31.823 -0.247 0.000 0.998 298 V HN -0.115 nan 8.190 nan 0.000 0.423 299 I N 4.050 124.520 120.570 -0.166 0.000 2.493 299 I HA 0.549 5.016 4.170 0.496 0.000 0.298 299 I C -0.508 175.513 176.117 -0.161 0.000 0.998 299 I CA -0.927 60.289 61.300 -0.139 0.000 1.137 299 I CB 2.238 40.164 38.000 -0.123 0.000 1.310 299 I HN 0.294 nan 8.210 nan 0.000 0.445 300 V N 4.766 124.600 119.914 -0.134 0.000 2.472 300 V HA 0.338 4.755 4.120 0.496 0.000 0.290 300 V C -0.207 175.809 176.094 -0.130 0.000 1.037 300 V CA -0.657 61.560 62.300 -0.137 0.000 0.908 300 V CB 1.681 33.447 31.823 -0.094 0.000 0.985 300 V HN 0.664 nan 8.190 nan 0.000 0.454 301 N N 2.438 121.038 118.700 -0.167 0.000 2.408 301 N HA 0.310 5.348 4.740 0.496 0.000 0.280 301 N C -0.716 174.796 175.510 0.004 0.000 1.002 301 N CA 0.012 53.001 53.050 -0.102 0.000 0.907 301 N CB 1.851 40.228 38.487 -0.182 0.000 1.161 301 N HN 0.616 nan 8.380 nan 0.000 0.488 302 S N 2.281 117.993 115.700 0.020 0.000 2.429 302 S HA 0.608 5.376 4.470 0.496 0.000 0.302 302 S C -0.393 174.242 174.600 0.058 0.000 1.115 302 S CA -0.318 57.910 58.200 0.048 0.000 1.095 302 S CB 0.218 63.436 63.200 0.031 0.000 0.987 302 S HN 0.654 nan 8.310 nan 0.000 0.474 303 T N 2.783 117.387 114.554 0.083 0.000 2.654 303 T HA 0.744 5.391 4.350 0.496 0.000 0.289 303 T C -0.573 174.127 174.700 -0.000 0.000 1.062 303 T CA -0.092 62.050 62.100 0.070 0.000 1.041 303 T CB 0.942 69.906 68.868 0.160 0.000 1.417 303 T HN 0.822 nan 8.240 nan 0.000 0.510 304 A N 0.932 123.726 122.820 -0.045 0.000 2.332 304 A HA 0.469 5.087 4.320 0.496 0.000 0.258 304 A C 1.523 178.927 177.584 -0.301 0.000 1.087 304 A CA -0.247 51.718 52.037 -0.120 0.000 0.802 304 A CB 0.216 19.160 19.000 -0.092 0.000 1.042 304 A HN 0.882 nan 8.150 nan 0.000 0.489 305 R N 0.405 120.734 120.500 -0.285 0.000 2.119 305 R HA -0.167 4.471 4.340 0.496 0.000 0.246 305 R C 1.831 177.685 176.300 -0.743 0.000 1.146 305 R CA 2.143 57.991 56.100 -0.420 0.000 0.962 305 R CB -1.269 28.910 30.300 -0.202 0.000 0.863 305 R HN 0.938 nan 8.270 nan 0.000 0.442 306 T N -2.446 111.834 114.554 -0.456 0.000 3.148 306 T HA 0.020 4.667 4.350 0.496 0.000 0.253 306 T C 0.539 175.105 174.700 -0.223 0.000 1.134 306 T CA 0.079 61.996 62.100 -0.305 0.000 1.051 306 T CB -0.356 68.451 68.868 -0.102 0.000 0.959 306 T HN 0.262 nan 8.240 nan 0.000 0.525 307 F N 1.797 121.720 119.950 -0.044 0.000 3.057 307 F HA -0.184 4.640 4.527 0.495 0.000 0.287 307 F C 0.435 176.203 175.800 -0.053 0.000 0.834 307 F CA 0.444 58.408 58.000 -0.060 0.000 1.147 307 F CB -2.892 36.024 39.000 -0.140 0.000 1.245 307 F HN 0.537 nan 8.300 nan 0.000 0.509 308 N N 0.548 119.282 118.700 0.055 0.000 2.635 308 N HA 0.240 5.277 4.740 0.496 0.000 0.307 308 N C -0.170 175.352 175.510 0.019 0.000 1.433 308 N CA -0.362 52.708 53.050 0.034 0.000 0.973 308 N CB 0.596 39.091 38.487 0.014 0.000 1.304 308 N HN 0.575 nan 8.380 nan 0.000 0.507 309 R N 0.272 120.792 120.500 0.032 0.000 2.599 309 R HA 0.382 5.020 4.340 0.496 0.000 0.295 309 R C -1.190 175.125 176.300 0.024 0.000 0.963 309 R CA -0.587 55.524 56.100 0.019 0.000 0.883 309 R CB 1.374 31.681 30.300 0.013 0.000 1.171 309 R HN 0.123 nan 8.270 nan 0.000 0.450 310 K N 2.235 122.640 120.400 0.009 0.000 2.920 310 K HA 0.235 4.853 4.320 0.496 0.000 0.175 310 K C -1.875 174.718 176.600 -0.013 0.000 1.099 310 K CA -0.165 56.124 56.287 0.003 0.000 0.939 310 K CB 1.044 33.546 32.500 0.004 0.000 1.148 310 K HN 0.475 nan 8.250 nan 0.000 0.613 311 S N 1.304 116.991 115.700 -0.021 0.000 2.542 311 S HA 0.660 5.427 4.470 0.496 0.000 0.276 311 S C 0.065 174.631 174.600 -0.055 0.000 1.148 311 S CA 0.303 58.481 58.200 -0.035 0.000 0.886 311 S CB 1.050 64.237 63.200 -0.023 0.000 1.109 311 S HN 0.871 nan 8.310 nan 0.000 0.458 312 G N 2.821 111.568 108.800 -0.088 0.000 2.574 312 G HA2 -0.265 3.992 3.960 0.496 0.000 0.286 312 G HA3 -0.265 3.992 3.960 0.496 0.000 0.286 312 G C 1.052 175.851 174.900 -0.169 0.000 1.212 312 G CA 0.495 45.513 45.100 -0.137 0.000 0.979 312 G HN 1.661 nan 8.290 nan 0.000 0.557 313 V N 1.634 121.460 119.914 -0.147 0.000 2.490 313 V HA -0.113 4.304 4.120 0.496 0.000 0.250 313 V C 3.209 179.253 176.094 -0.083 0.000 1.061 313 V CA 3.699 65.916 62.300 -0.138 0.000 1.064 313 V CB -0.804 30.962 31.823 -0.094 0.000 0.670 313 V HN 1.541 nan 8.190 nan 0.000 0.461 314 S N 0.296 115.970 115.700 -0.044 0.000 2.370 314 S HA -0.299 4.469 4.470 0.496 0.000 0.226 314 S C 2.136 176.727 174.600 -0.016 0.000 1.033 314 S CA 1.641 59.839 58.200 -0.004 0.000 1.011 314 S CB -0.751 62.467 63.200 0.030 0.000 0.852 314 S HN 0.673 nan 8.310 nan 0.000 0.457 315 R N 1.878 122.355 120.500 -0.040 0.000 2.094 315 R HA -0.134 4.503 4.340 0.496 0.000 0.239 315 R C 2.553 178.823 176.300 -0.050 0.000 1.137 315 R CA 1.712 57.787 56.100 -0.042 0.000 0.943 315 R CB -1.010 29.256 30.300 -0.058 0.000 0.850 315 R HN 0.516 nan 8.270 nan 0.000 0.433 316 A N 0.996 123.765 122.820 -0.084 0.000 1.908 316 A HA -0.163 4.455 4.320 0.496 0.000 0.218 316 A C 2.241 179.797 177.584 -0.047 0.000 1.181 316 A CA 1.611 53.601 52.037 -0.079 0.000 0.627 316 A CB -0.499 18.425 19.000 -0.125 0.000 0.818 316 A HN 0.394 nan 8.150 nan 0.000 0.445 317 I N -0.635 119.909 120.570 -0.044 0.000 2.233 317 I HA -0.207 4.260 4.170 0.496 0.000 0.243 317 I C 2.368 178.484 176.117 -0.002 0.000 1.093 317 I CA 1.009 62.291 61.300 -0.029 0.000 1.380 317 I CB -0.289 37.686 38.000 -0.042 0.000 1.067 317 I HN 0.274 nan 8.210 nan 0.000 0.413 318 L N 0.218 121.450 121.223 0.015 0.000 2.093 318 L HA -0.166 4.471 4.340 0.496 0.000 0.208 318 L C 2.498 179.375 176.870 0.012 0.000 1.085 318 L CA 1.325 56.184 54.840 0.031 0.000 0.755 318 L CB -0.530 41.552 42.059 0.037 0.000 0.904 318 L HN 0.266 nan 8.230 nan 0.000 0.435 319 E N 0.072 120.272 120.200 -0.001 0.000 2.047 319 E HA -0.155 4.493 4.350 0.496 0.000 0.191 319 E C 2.207 178.805 176.600 -0.004 0.000 0.987 319 E CA 1.116 57.514 56.400 -0.004 0.000 0.799 319 E CB -0.269 29.425 29.700 -0.010 0.000 0.752 319 E HN 0.537 nan 8.360 nan 0.000 0.449 320 G N 0.954 109.750 108.800 -0.007 0.000 2.443 320 G HA2 -0.169 4.088 3.960 0.496 0.000 0.219 320 G HA3 -0.169 4.088 3.960 0.496 0.000 0.219 320 G C 1.619 176.515 174.900 -0.006 0.000 1.131 320 G CA 0.746 45.841 45.100 -0.008 0.000 0.775 320 G HN 0.315 nan 8.290 nan 0.000 0.547 321 A N -0.350 122.470 122.820 -0.001 0.000 1.930 321 A HA 0.520 5.138 4.320 0.496 0.000 0.215 321 A C 1.534 179.121 177.584 0.006 0.000 1.176 321 A CA 1.690 53.729 52.037 0.004 0.000 0.632 321 A CB -0.508 18.504 19.000 0.019 0.000 0.819 321 A HN 1.801 nan 8.150 nan 0.000 0.445 322 G N -2.238 106.566 108.800 0.006 0.000 2.541 322 G HA2 -0.088 4.169 3.960 0.496 0.000 0.686 322 G HA3 -0.088 4.169 3.960 0.496 0.000 0.686 322 G C 0.150 175.053 174.900 0.005 0.000 1.286 322 G CA 0.119 45.221 45.100 0.004 0.000 0.894 322 G HN 0.079 nan 8.290 nan 0.000 0.575 323 Q N -0.468 119.333 119.800 0.002 0.000 2.119 323 Q HA -0.055 4.582 4.340 0.496 0.000 0.201 323 Q C 3.128 179.126 176.000 -0.003 0.000 0.972 323 Q CA 2.392 58.195 55.803 -0.001 0.000 0.847 323 Q CB -0.438 28.299 28.738 -0.002 0.000 0.903 323 Q HN 1.084 nan 8.270 nan 0.000 0.433 324 A N 0.252 123.071 122.820 -0.002 0.000 1.873 324 A HA -0.187 4.431 4.320 0.496 0.000 0.218 324 A C 2.354 179.933 177.584 -0.008 0.000 1.193 324 A CA 1.915 53.949 52.037 -0.005 0.000 0.629 324 A CB -0.899 18.100 19.000 -0.002 0.000 0.826 324 A HN 0.239 nan 8.150 nan 0.000 0.447 325 V N -0.230 119.685 119.914 0.000 0.000 2.343 325 V HA -0.278 4.139 4.120 0.496 0.000 0.247 325 V C 2.514 178.596 176.094 -0.020 0.000 1.051 325 V CA 2.371 64.673 62.300 0.004 0.000 1.036 325 V CB -0.754 31.092 31.823 0.038 0.000 0.654 325 V HN 0.750 nan 8.190 nan 0.000 0.451 326 E N 0.049 120.243 120.200 -0.010 0.000 2.085 326 E HA -0.206 4.441 4.350 0.496 0.000 0.194 326 E C 2.307 178.884 176.600 -0.037 0.000 0.994 326 E CA 1.661 58.049 56.400 -0.021 0.000 0.801 326 E CB -0.060 29.638 29.700 -0.004 0.000 0.743 326 E HN 0.622 nan 8.360 nan 0.000 0.453 327 S N 0.303 115.986 115.700 -0.029 0.000 2.387 327 S HA -0.114 4.654 4.470 0.496 0.000 0.226 327 S C 1.691 176.263 174.600 -0.046 0.000 1.026 327 S CA 0.837 59.019 58.200 -0.030 0.000 0.972 327 S CB -0.137 63.052 63.200 -0.019 0.000 0.814 327 S HN 0.273 nan 8.310 nan 0.000 0.477 328 E N 0.415 120.583 120.200 -0.053 0.000 2.085 328 E HA -0.161 4.487 4.350 0.496 0.000 0.194 328 E C 2.154 178.679 176.600 -0.124 0.000 0.994 328 E CA 1.332 57.690 56.400 -0.071 0.000 0.801 328 E CB -0.234 29.432 29.700 -0.058 0.000 0.743 328 E HN 0.453 nan 8.360 nan 0.000 0.453 329 C N 0.221 119.420 119.300 -0.168 0.000 2.429 329 C HA -0.137 4.621 4.460 0.496 0.000 0.277 329 C C 2.841 177.732 174.990 -0.164 0.000 1.262 329 C CA 0.908 59.770 59.018 -0.260 0.000 1.733 329 C CB -0.980 26.585 27.740 -0.290 0.000 2.010 329 C HN 0.554 nan 8.230 nan 0.000 0.483 330 A N 0.124 122.892 122.820 -0.086 0.000 1.933 330 A HA -0.077 4.540 4.320 0.496 0.000 0.218 330 A C 2.247 179.811 177.584 -0.033 0.000 1.175 330 A CA 2.124 54.138 52.037 -0.039 0.000 0.628 330 A CB -0.676 18.311 19.000 -0.020 0.000 0.814 330 A HN 0.375 nan 8.150 nan 0.000 0.444 331 V N 0.202 120.088 119.914 -0.046 0.000 2.223 331 V HA -0.287 4.131 4.120 0.496 0.000 0.244 331 V C 2.560 178.629 176.094 -0.041 0.000 1.045 331 V CA 2.122 64.401 62.300 -0.034 0.000 1.000 331 V CB -0.957 30.844 31.823 -0.036 0.000 0.635 331 V HN 0.581 nan 8.190 nan 0.000 0.445 332 L N 0.197 121.365 121.223 -0.092 0.000 2.079 332 L HA -0.191 4.447 4.340 0.496 0.000 0.210 332 L C 2.678 179.483 176.870 -0.109 0.000 1.081 332 L CA 1.554 56.322 54.840 -0.119 0.000 0.752 332 L CB -0.806 41.125 42.059 -0.213 0.000 0.896 332 L HN 0.388 nan 8.230 nan 0.000 0.433 333 A N -0.109 122.636 122.820 -0.124 0.000 1.969 333 A HA -0.042 4.576 4.320 0.496 0.000 0.218 333 A C 2.242 179.915 177.584 0.148 0.000 1.169 333 A CA 1.539 53.567 52.037 -0.015 0.000 0.635 333 A CB -0.485 18.579 19.000 0.107 0.000 0.810 333 A HN 0.381 nan 8.150 nan 0.000 0.445 334 A N -0.649 122.226 122.820 0.092 0.000 2.337 334 A HA 0.351 4.968 4.320 0.496 0.000 0.227 334 A C 0.732 178.370 177.584 0.089 0.000 1.259 334 A CA 0.276 52.369 52.037 0.093 0.000 0.870 334 A CB -0.332 18.698 19.000 0.049 0.000 0.927 334 A HN 0.743 nan 8.150 nan 0.000 0.497 335 Q N -0.874 118.997 119.800 0.119 0.000 2.496 335 Q HA 0.624 5.261 4.340 0.496 0.000 0.286 335 Q C -3.143 172.931 176.000 0.124 0.000 1.103 335 Q CA -2.565 53.289 55.803 0.085 0.000 0.813 335 Q CB 0.747 29.510 28.738 0.041 0.000 1.444 335 Q HN -0.025 nan 8.270 nan 0.000 0.443 336 P HA 0.058 nan 4.420 nan 0.000 0.269 336 P C -1.186 176.096 177.300 -0.030 0.000 1.209 336 P CA 0.416 63.469 63.100 -0.078 0.000 0.776 336 P CB 0.325 31.980 31.700 -0.074 0.000 0.876 337 H N -0.014 119.033 119.070 -0.039 0.000 3.037 337 H HA 0.470 5.324 4.556 0.496 0.000 0.355 337 H C -0.149 175.107 175.328 -0.121 0.000 1.263 337 H CA -1.056 54.937 56.048 -0.092 0.000 1.129 337 H CB 0.706 30.419 29.762 -0.082 0.000 1.861 337 H HN 0.168 nan 8.280 nan 0.000 0.546 338 R N 0.326 120.750 120.500 -0.126 0.000 2.995 338 R HA -0.034 4.604 4.340 0.496 0.000 0.287 338 R C 0.450 176.723 176.300 -0.045 0.000 1.168 338 R CA -0.236 55.712 56.100 -0.254 0.000 1.183 338 R CB 0.100 29.941 30.300 -0.766 0.000 1.157 338 R HN 0.710 nan 8.270 nan 0.000 0.577 339 D N 0.099 120.492 120.400 -0.012 0.000 2.182 339 D HA -0.082 4.855 4.640 0.496 0.000 0.201 339 D C 0.501 177.023 176.300 0.369 0.000 0.986 339 D CA 1.356 55.480 54.000 0.206 0.000 0.847 339 D CB -0.065 40.869 40.800 0.224 0.000 0.942 339 D HN 0.332 nan 8.370 nan 0.000 0.467 340 F N -0.062 120.049 119.950 0.268 0.000 2.541 340 F HA 0.558 5.384 4.527 0.497 0.000 0.331 340 F C -0.029 175.762 175.800 -0.014 0.000 1.057 340 F CA -1.733 56.392 58.000 0.208 0.000 0.975 340 F CB 0.791 39.869 39.000 0.131 0.000 1.246 340 F HN -0.222 nan 8.300 nan 0.000 0.484 341 I N 0.035 120.548 120.570 -0.095 0.000 2.846 341 I HA 0.725 5.192 4.170 0.496 0.000 0.307 341 I C -1.440 174.755 176.117 0.131 0.000 1.053 341 I CA -1.177 59.994 61.300 -0.215 0.000 1.050 341 I CB 2.435 39.996 38.000 -0.731 0.000 1.239 341 I HN 0.656 nan 8.210 nan 0.000 0.439 342 I N 2.940 123.577 120.570 0.111 0.000 2.498 342 I HA 0.480 4.948 4.170 0.496 0.000 0.290 342 I C -0.164 176.009 176.117 0.094 0.000 1.032 342 I CA -0.366 61.037 61.300 0.171 0.000 1.073 342 I CB 2.356 40.468 38.000 0.186 0.000 1.251 342 I HN 0.819 nan 8.210 nan 0.000 0.426 343 T N 2.893 117.530 114.554 0.138 0.000 2.907 343 T HA 0.652 5.299 4.350 0.496 0.000 0.290 343 T C -2.846 171.898 174.700 0.073 0.000 1.066 343 T CA -2.188 59.963 62.100 0.086 0.000 1.012 343 T CB 2.152 71.079 68.868 0.099 0.000 1.184 343 T HN 0.186 nan 8.240 nan 0.000 0.522 344 P HA 0.244 nan 4.420 nan 0.000 0.275 344 P C 1.036 178.347 177.300 0.018 0.000 1.270 344 P CA -0.120 62.996 63.100 0.026 0.000 0.791 344 P CB 0.046 31.758 31.700 0.021 0.000 1.089 345 G N -1.628 107.167 108.800 -0.009 0.000 2.623 345 G HA2 0.246 4.503 3.960 0.496 0.000 0.214 345 G HA3 0.246 4.503 3.960 0.496 0.000 0.214 345 G C 0.930 175.825 174.900 -0.009 0.000 1.138 345 G CA 0.800 45.886 45.100 -0.023 0.000 0.794 345 G HN 0.893 nan 8.290 nan 0.000 0.535 346 G N -0.365 108.434 108.800 -0.001 0.000 2.583 346 G HA2 -0.385 3.872 3.960 0.496 0.000 0.292 346 G HA3 -0.385 3.872 3.960 0.496 0.000 0.292 346 G C 1.167 176.064 174.900 -0.005 0.000 1.203 346 G CA 0.567 45.668 45.100 0.001 0.000 0.987 346 G HN 0.658 nan 8.290 nan 0.000 0.554 347 C N 1.815 121.112 119.300 -0.005 0.000 2.539 347 C HA 0.416 5.173 4.460 0.496 0.000 0.271 347 C C 1.660 176.642 174.990 -0.013 0.000 1.412 347 C CA -0.158 58.856 59.018 -0.007 0.000 1.729 347 C CB -1.957 25.780 27.740 -0.005 0.000 1.739 347 C HN 0.418 nan 8.230 nan 0.000 0.570 348 L N 1.435 122.647 121.223 -0.018 0.000 2.439 348 L HA 0.095 4.733 4.340 0.496 0.000 0.269 348 L C 0.711 177.562 176.870 -0.031 0.000 1.179 348 L CA 0.295 55.119 54.840 -0.027 0.000 0.828 348 L CB 0.346 42.384 42.059 -0.036 0.000 1.106 348 L HN 0.170 nan 8.230 nan 0.000 0.467 349 K N 2.749 123.129 120.400 -0.033 0.000 3.006 349 K HA 0.179 4.796 4.320 0.496 0.000 0.265 349 K C -0.499 176.070 176.600 -0.053 0.000 1.279 349 K CA -0.208 56.058 56.287 -0.035 0.000 1.229 349 K CB -0.446 32.037 32.500 -0.028 0.000 1.555 349 K HN 0.643 nan 8.250 nan 0.000 0.300 350 C N -2.812 116.449 119.300 -0.065 0.000 3.288 350 C HA 0.395 5.152 4.460 0.496 0.000 0.318 350 C C 1.033 175.957 174.990 -0.109 0.000 1.356 350 C CA -1.041 57.915 59.018 -0.104 0.000 1.359 350 C CB 1.822 29.488 27.740 -0.123 0.000 1.688 350 C HN 0.460 nan 8.230 nan 0.000 0.467 351 K N 0.608 120.903 120.400 -0.175 0.000 2.128 351 K HA 0.274 4.891 4.320 0.496 0.000 0.202 351 K C 0.505 177.032 176.600 -0.122 0.000 1.050 351 K CA 1.339 57.539 56.287 -0.145 0.000 0.966 351 K CB 0.071 32.450 32.500 -0.202 0.000 0.759 351 K HN 0.814 nan 8.250 nan 0.000 0.454 352 I N -2.168 118.283 120.570 -0.198 0.000 3.074 352 I HA 0.463 4.930 4.170 0.496 0.000 0.310 352 I C -1.039 175.004 176.117 -0.124 0.000 1.153 352 I CA -1.257 59.982 61.300 -0.101 0.000 0.993 352 I CB 2.127 40.108 38.000 -0.031 0.000 1.237 352 I HN -0.216 nan 8.210 nan 0.000 0.443 353 I N 3.947 124.470 120.570 -0.079 0.000 2.433 353 I HA 0.459 4.926 4.170 0.496 0.000 0.292 353 I C -0.735 175.283 176.117 -0.165 0.000 1.001 353 I CA -0.611 60.579 61.300 -0.183 0.000 1.119 353 I CB 2.081 39.927 38.000 -0.256 0.000 1.289 353 I HN 0.422 nan 8.210 nan 0.000 0.438 354 I N 5.421 125.868 120.570 -0.205 0.000 2.312 354 I HA 0.266 4.733 4.170 0.496 0.000 0.290 354 I C -0.226 175.802 176.117 -0.149 0.000 1.008 354 I CA -0.526 60.718 61.300 -0.093 0.000 1.226 354 I CB 0.554 38.473 38.000 -0.134 0.000 1.371 354 I HN 0.451 nan 8.210 nan 0.000 0.468 355 H N 6.273 125.375 119.070 0.054 0.000 2.594 355 H HA 0.428 5.282 4.556 0.497 0.000 0.304 355 H C -0.366 175.126 175.328 0.272 0.000 1.068 355 H CA -0.584 55.532 56.048 0.113 0.000 1.308 355 H CB 1.853 31.644 29.762 0.048 0.000 1.409 355 H HN 0.433 nan 8.280 nan 0.000 0.460 356 V N 1.465 121.572 119.914 0.322 0.000 2.769 356 V HA 0.530 4.948 4.120 0.496 0.000 0.312 356 V C -2.753 173.480 176.094 0.232 0.000 1.061 356 V CA -2.853 59.631 62.300 0.307 0.000 0.931 356 V CB 2.513 34.432 31.823 0.160 0.000 1.010 356 V HN 0.480 nan 8.190 nan 0.000 0.433 357 P HA 0.278 nan 4.420 nan 0.000 0.287 357 P C 0.724 178.054 177.300 0.049 0.000 1.294 357 P CA 0.168 63.295 63.100 0.045 0.000 0.776 357 P CB 1.433 33.127 31.700 -0.010 0.000 0.889 358 G N 2.887 111.705 108.800 0.031 0.000 2.650 358 G HA2 -0.068 4.190 3.960 0.496 0.000 0.214 358 G HA3 -0.068 4.190 3.960 0.496 0.000 0.214 358 G C 1.406 176.320 174.900 0.024 0.000 1.136 358 G CA 0.454 45.574 45.100 0.033 0.000 0.789 358 G HN 0.590 nan 8.290 nan 0.000 0.536 359 G N -0.081 108.725 108.800 0.011 0.000 2.777 359 G HA2 0.130 4.387 3.960 0.496 0.000 0.211 359 G HA3 0.130 4.387 3.960 0.496 0.000 0.211 359 G C 0.868 175.777 174.900 0.014 0.000 1.149 359 G CA -0.181 44.923 45.100 0.008 0.000 0.785 359 G HN 0.328 nan 8.290 nan 0.000 0.536 360 K N 0.841 121.255 120.400 0.024 0.000 2.107 360 K HA 0.125 4.742 4.320 0.496 0.000 0.251 360 K C -0.317 176.303 176.600 0.034 0.000 1.012 360 K CA -0.690 55.616 56.287 0.032 0.000 0.920 360 K CB 0.714 33.244 32.500 0.049 0.000 1.033 360 K HN -0.041 nan 8.250 nan 0.000 0.478 361 D N 1.655 122.075 120.400 0.032 0.000 2.661 361 D HA -0.093 4.844 4.640 0.496 0.000 0.244 361 D C 0.802 177.121 176.300 0.031 0.000 1.196 361 D CA 0.267 54.283 54.000 0.027 0.000 0.881 361 D CB 0.733 41.549 40.800 0.027 0.000 1.141 361 D HN 0.175 nan 8.370 nan 0.000 0.530 362 V N 5.984 125.912 119.914 0.024 0.000 2.427 362 V HA -0.189 4.229 4.120 0.496 0.000 0.248 362 V C 2.677 178.779 176.094 0.014 0.000 1.051 362 V CA 1.686 64.000 62.300 0.024 0.000 1.048 362 V CB -0.535 31.304 31.823 0.027 0.000 0.666 362 V HN 0.607 nan 8.190 nan 0.000 0.456 363 R N 0.653 121.157 120.500 0.007 0.000 2.083 363 R HA -0.245 4.393 4.340 0.496 0.000 0.237 363 R C 2.426 178.732 176.300 0.010 0.000 1.137 363 R CA 2.293 58.393 56.100 0.000 0.000 0.951 363 R CB -0.285 30.014 30.300 -0.002 0.000 0.851 363 R HN 0.475 nan 8.270 nan 0.000 0.434 364 K N -0.511 119.903 120.400 0.024 0.000 2.057 364 K HA -0.110 4.508 4.320 0.496 0.000 0.207 364 K C 1.876 178.501 176.600 0.042 0.000 1.049 364 K CA 2.031 58.341 56.287 0.039 0.000 0.931 364 K CB -0.078 32.451 32.500 0.049 0.000 0.714 364 K HN 0.181 nan 8.250 nan 0.000 0.440 365 T N 0.506 115.084 114.554 0.042 0.000 2.684 365 T HA -0.120 4.527 4.350 0.496 0.000 0.267 365 T C 1.801 176.490 174.700 -0.019 0.000 1.036 365 T CA 1.545 63.669 62.100 0.039 0.000 1.148 365 T CB -0.117 68.782 68.868 0.051 0.000 0.863 365 T HN 0.010 nan 8.240 nan 0.000 0.436 366 V N 1.437 121.335 119.914 -0.027 0.000 2.453 366 V HA -0.144 4.274 4.120 0.496 0.000 0.247 366 V C 2.746 178.783 176.094 -0.094 0.000 1.048 366 V CA 1.767 64.025 62.300 -0.070 0.000 1.049 366 V CB -1.119 30.669 31.823 -0.059 0.000 0.672 366 V HN 0.526 nan 8.190 nan 0.000 0.457 367 T N -0.549 113.979 114.554 -0.043 0.000 2.720 367 T HA -0.228 4.419 4.350 0.496 0.000 0.268 367 T C 2.143 176.824 174.700 -0.031 0.000 1.037 367 T CA 2.020 64.112 62.100 -0.014 0.000 1.144 367 T CB -0.306 68.588 68.868 0.042 0.000 0.864 367 T HN 0.504 nan 8.240 nan 0.000 0.444 368 S N 0.206 115.886 115.700 -0.033 0.000 2.383 368 S HA -0.086 4.682 4.470 0.496 0.000 0.227 368 S C 2.155 176.620 174.600 -0.226 0.000 1.026 368 S CA 0.869 59.031 58.200 -0.064 0.000 0.981 368 S CB -0.470 62.735 63.200 0.008 0.000 0.818 368 S HN 0.290 nan 8.310 nan 0.000 0.472 369 V N 2.186 121.943 119.914 -0.262 0.000 2.295 369 V HA -0.154 4.264 4.120 0.496 0.000 0.246 369 V C 2.395 178.325 176.094 -0.274 0.000 1.049 369 V CA 1.887 64.003 62.300 -0.308 0.000 1.024 369 V CB -0.651 31.030 31.823 -0.236 0.000 0.648 369 V HN 0.488 nan 8.190 nan 0.000 0.447 370 L N -0.540 120.494 121.223 -0.315 0.000 2.046 370 L HA -0.131 4.507 4.340 0.496 0.000 0.208 370 L C 2.731 179.352 176.870 -0.416 0.000 1.077 370 L CA 1.346 55.860 54.840 -0.543 0.000 0.747 370 L CB -0.683 40.838 42.059 -0.895 0.000 0.896 370 L HN 0.341 nan 8.230 nan 0.000 0.432 371 E N -0.001 120.108 120.200 -0.152 0.000 2.110 371 E HA -0.187 4.460 4.350 0.496 0.000 0.193 371 E C 2.098 178.706 176.600 0.013 0.000 0.988 371 E CA 0.829 57.261 56.400 0.053 0.000 0.804 371 E CB -0.082 29.692 29.700 0.124 0.000 0.745 371 E HN 0.435 nan 8.360 nan 0.000 0.458 372 E N 0.385 120.548 120.200 -0.062 0.000 2.077 372 E HA -0.143 4.504 4.350 0.496 0.000 0.193 372 E C 2.293 178.891 176.600 -0.003 0.000 0.989 372 E CA 0.611 56.990 56.400 -0.036 0.000 0.800 372 E CB -0.411 29.215 29.700 -0.124 0.000 0.746 372 E HN 0.255 nan 8.360 nan 0.000 0.452 373 C N 0.724 120.005 119.300 -0.032 0.000 2.436 373 C HA -0.129 4.629 4.460 0.496 0.000 0.277 373 C C 2.703 177.711 174.990 0.030 0.000 1.241 373 C CA 0.951 60.000 59.018 0.052 0.000 1.721 373 C CB -0.769 26.951 27.740 -0.034 0.000 2.043 373 C HN 0.452 nan 8.230 nan 0.000 0.472 374 E N 1.244 121.451 120.200 0.013 0.000 2.038 374 E HA -0.258 4.389 4.350 0.496 0.000 0.195 374 E C 2.267 178.891 176.600 0.040 0.000 1.000 374 E CA 2.170 58.616 56.400 0.077 0.000 0.803 374 E CB -0.577 29.236 29.700 0.190 0.000 0.750 374 E HN 0.823 nan 8.360 nan 0.000 0.448 375 Q N -0.166 119.657 119.800 0.038 0.000 2.224 375 Q HA -0.122 4.516 4.340 0.496 0.000 0.203 375 Q C 1.642 177.608 176.000 -0.057 0.000 0.970 375 Q CA 1.344 57.158 55.803 0.019 0.000 0.865 375 Q CB -0.149 28.616 28.738 0.045 0.000 0.922 375 Q HN 0.141 nan 8.270 nan 0.000 0.445 376 R N 0.465 120.885 120.500 -0.134 0.000 2.310 376 R HA 0.143 4.780 4.340 0.496 0.000 0.202 376 R C -0.086 175.919 176.300 -0.493 0.000 0.933 376 R CA 0.357 56.250 56.100 -0.345 0.000 1.054 376 R CB 0.179 30.182 30.300 -0.495 0.000 0.985 376 R HN 0.215 nan 8.270 nan 0.000 0.489 377 K N -0.405 119.847 120.400 -0.247 0.000 3.160 377 K HA -0.207 4.411 4.320 0.496 0.000 0.280 377 K C -0.893 175.637 176.600 -0.117 0.000 1.154 377 K CA 0.616 56.816 56.287 -0.145 0.000 0.822 377 K CB -1.520 30.912 32.500 -0.112 0.000 1.239 377 K HN 0.121 nan 8.250 nan 0.000 0.489 378 Y N 0.545 120.847 120.300 0.003 0.000 2.314 378 Y HA 0.056 4.904 4.550 0.496 0.000 0.334 378 Y C 2.247 178.143 175.900 -0.006 0.000 1.266 378 Y CA 0.298 58.393 58.100 -0.009 0.000 1.391 378 Y CB 0.799 39.243 38.460 -0.027 0.000 1.306 378 Y HN 0.237 nan 8.280 nan 0.000 0.558 379 T N -3.688 110.976 114.554 0.183 0.000 2.969 379 T HA 0.226 4.873 4.350 0.496 0.000 0.250 379 T C 0.065 174.799 174.700 0.056 0.000 1.021 379 T CA 0.379 62.537 62.100 0.096 0.000 1.003 379 T CB -0.153 68.763 68.868 0.079 0.000 1.040 379 T HN 0.456 nan 8.240 nan 0.000 0.492 380 S N 0.252 115.972 115.700 0.033 0.000 2.547 380 S HA 0.768 5.535 4.470 0.496 0.000 0.281 380 S C -1.291 173.281 174.600 -0.046 0.000 1.118 380 S CA -0.731 57.466 58.200 -0.005 0.000 0.947 380 S CB 2.191 65.385 63.200 -0.010 0.000 1.053 380 S HN 0.524 nan 8.310 nan 0.000 0.482 381 V N 1.713 121.598 119.914 -0.048 0.000 2.841 381 V HA 0.834 5.251 4.120 0.496 0.000 0.310 381 V C -1.186 174.879 176.094 -0.048 0.000 1.090 381 V CA -0.173 62.082 62.300 -0.074 0.000 0.930 381 V CB 2.281 34.045 31.823 -0.099 0.000 1.014 381 V HN 1.120 nan 8.190 nan 0.000 0.425 382 S N 6.680 122.345 115.700 -0.058 0.000 2.521 382 S HA 0.853 5.620 4.470 0.496 0.000 0.295 382 S C -0.821 173.752 174.600 -0.046 0.000 1.098 382 S CA -0.604 57.573 58.200 -0.038 0.000 0.999 382 S CB 1.486 64.662 63.200 -0.041 0.000 1.034 382 S HN 0.980 nan 8.310 nan 0.000 0.483 383 L N 0.506 121.715 121.223 -0.023 0.000 2.376 383 L HA 0.873 5.510 4.340 0.496 0.000 0.258 383 L C -2.985 173.877 176.870 -0.014 0.000 1.013 383 L CA -2.469 52.356 54.840 -0.024 0.000 0.822 383 L CB 1.635 43.687 42.059 -0.012 0.000 1.388 383 L HN 0.321 nan 8.230 nan 0.000 0.413 384 P HA 0.220 nan 4.420 nan 0.000 0.293 384 P C -0.707 176.608 177.300 0.026 0.000 1.304 384 P CA -0.586 62.511 63.100 -0.005 0.000 0.767 384 P CB 0.834 32.531 31.700 -0.004 0.000 1.247 385 A N 1.058 123.900 122.820 0.036 0.000 2.981 385 A HA 0.230 4.847 4.320 0.496 0.000 0.280 385 A C 0.777 178.442 177.584 0.136 0.000 1.743 385 A CA -0.379 51.747 52.037 0.148 0.000 1.430 385 A CB -1.953 17.153 19.000 0.175 0.000 1.085 385 A HN 0.382 nan 8.150 nan 0.000 0.597 386 I N 1.312 121.952 120.570 0.116 0.000 2.821 386 I HA 0.063 4.530 4.170 0.496 0.000 0.294 386 I C 1.565 177.729 176.117 0.079 0.000 1.210 386 I CA 1.693 63.041 61.300 0.079 0.000 1.430 386 I CB 0.159 38.198 38.000 0.065 0.000 1.356 386 I HN 0.862 nan 8.210 nan 0.000 0.563 387 G N 3.854 112.689 108.800 0.058 0.000 2.176 387 G HA2 -0.314 3.944 3.960 0.496 0.000 0.253 387 G HA3 -0.314 3.944 3.960 0.496 0.000 0.253 387 G C 0.747 175.678 174.900 0.052 0.000 0.979 387 G CA 0.506 45.635 45.100 0.048 0.000 0.641 387 G HN 0.759 nan 8.290 nan 0.000 0.530 388 T N -1.702 112.895 114.554 0.071 0.000 3.188 388 T HA 0.565 5.212 4.350 0.496 0.000 0.250 388 T C 1.573 176.311 174.700 0.064 0.000 1.077 388 T CA 1.010 63.157 62.100 0.077 0.000 0.967 388 T CB 0.837 69.777 68.868 0.120 0.000 1.006 388 T HN 1.131 nan 8.240 nan 0.000 0.552 389 G N 1.769 110.597 108.800 0.047 0.000 3.198 389 G HA2 0.164 4.421 3.960 0.496 0.000 0.203 389 G HA3 0.164 4.421 3.960 0.496 0.000 0.203 389 G C 1.001 175.915 174.900 0.024 0.000 1.950 389 G CA -0.102 45.018 45.100 0.035 0.000 0.798 389 G HN 0.314 nan 8.290 nan 0.000 0.720 390 N N 0.529 119.237 118.700 0.013 0.000 2.205 390 N HA -0.040 4.997 4.740 0.496 0.000 0.186 390 N C 2.196 177.711 175.510 0.009 0.000 1.015 390 N CA 1.662 54.717 53.050 0.008 0.000 0.862 390 N CB -0.197 38.291 38.487 0.001 0.000 0.986 390 N HN 0.317 nan 8.380 nan 0.000 0.429 391 A N -0.382 122.445 122.820 0.012 0.000 2.070 391 A HA 0.137 4.754 4.320 0.496 0.000 0.220 391 A C 1.745 179.338 177.584 0.014 0.000 1.159 391 A CA 1.352 53.396 52.037 0.012 0.000 0.656 391 A CB -1.051 17.958 19.000 0.016 0.000 0.800 391 A HN 0.536 nan 8.150 nan 0.000 0.453 392 G N -0.956 107.856 108.800 0.019 0.000 2.153 392 G HA2 -0.298 3.960 3.960 0.496 0.000 0.252 392 G HA3 -0.298 3.960 3.960 0.496 0.000 0.252 392 G C 0.193 175.105 174.900 0.020 0.000 0.994 392 G CA 0.695 45.807 45.100 0.020 0.000 0.698 392 G HN 0.644 nan 8.290 nan 0.000 0.521 393 K N 0.247 120.661 120.400 0.024 0.000 2.202 393 K HA 0.212 4.830 4.320 0.496 0.000 0.264 393 K C 0.612 177.225 176.600 0.021 0.000 1.010 393 K CA -0.583 55.716 56.287 0.020 0.000 0.940 393 K CB 0.436 32.949 32.500 0.022 0.000 0.983 393 K HN 0.218 nan 8.250 nan 0.000 0.475 394 N N 3.179 121.885 118.700 0.010 0.000 2.475 394 N HA 0.019 5.057 4.740 0.496 0.000 0.267 394 N C -1.804 173.706 175.510 -0.000 0.000 1.169 394 N CA -1.504 51.549 53.050 0.005 0.000 0.947 394 N CB 0.990 39.474 38.487 -0.005 0.000 1.061 394 N HN 0.290 nan 8.380 nan 0.000 0.466 395 P HA -0.036 nan 4.420 nan 0.000 0.222 395 P C 1.660 178.910 177.300 -0.082 0.000 1.153 395 P CA 0.793 63.897 63.100 0.008 0.000 0.798 395 P CB 0.480 32.219 31.700 0.065 0.000 0.796 396 I N 0.150 120.675 120.570 -0.075 0.000 2.127 396 I HA -0.228 4.240 4.170 0.496 0.000 0.241 396 I C 2.218 178.253 176.117 -0.136 0.000 1.075 396 I CA 1.978 63.209 61.300 -0.116 0.000 1.334 396 I CB -1.653 36.303 38.000 -0.073 0.000 1.040 396 I HN -0.012 nan 8.210 nan 0.000 0.405 397 T N 0.721 115.223 114.554 -0.087 0.000 2.788 397 T HA -0.116 4.532 4.350 0.496 0.000 0.268 397 T C 2.038 176.685 174.700 -0.088 0.000 1.044 397 T CA 1.171 63.226 62.100 -0.075 0.000 1.139 397 T CB -0.362 68.481 68.868 -0.042 0.000 0.867 397 T HN 0.117 nan 8.240 nan 0.000 0.454 398 V N 1.572 121.436 119.914 -0.084 0.000 2.358 398 V HA -0.145 4.272 4.120 0.496 0.000 0.246 398 V C 2.885 178.884 176.094 -0.159 0.000 1.047 398 V CA 1.612 63.875 62.300 -0.062 0.000 1.035 398 V CB -1.177 30.658 31.823 0.019 0.000 0.658 398 V HN 0.534 nan 8.190 nan 0.000 0.452 399 A N -0.081 122.487 122.820 -0.419 0.000 1.883 399 A HA -0.268 4.349 4.320 0.496 0.000 0.217 399 A C 1.999 179.390 177.584 -0.322 0.000 1.186 399 A CA 2.130 53.701 52.037 -0.777 0.000 0.624 399 A CB -0.675 17.599 19.000 -1.210 0.000 0.822 399 A HN 0.532 nan 8.150 nan 0.000 0.444 400 D N 0.045 120.308 120.400 -0.228 0.000 2.117 400 D HA -0.124 4.814 4.640 0.496 0.000 0.197 400 D C 1.654 177.897 176.300 -0.096 0.000 0.987 400 D CA 1.257 55.176 54.000 -0.135 0.000 0.829 400 D CB -0.383 40.353 40.800 -0.107 0.000 0.961 400 D HN 0.372 nan 8.370 nan 0.000 0.460 401 N N 0.354 119.004 118.700 -0.083 0.000 2.142 401 N HA -0.046 4.992 4.740 0.496 0.000 0.186 401 N C 2.041 177.521 175.510 -0.050 0.000 1.023 401 N CA 0.381 53.401 53.050 -0.051 0.000 0.852 401 N CB -0.207 38.262 38.487 -0.031 0.000 0.998 401 N HN 0.273 nan 8.380 nan 0.000 0.424 402 I N 0.590 121.133 120.570 -0.045 0.000 2.252 402 I HA -0.180 4.287 4.170 0.496 0.000 0.245 402 I C 1.882 177.915 176.117 -0.140 0.000 1.102 402 I CA 0.801 62.078 61.300 -0.039 0.000 1.385 402 I CB -0.125 37.931 38.000 0.094 0.000 1.064 402 I HN 0.037 nan 8.210 nan 0.000 0.414 403 I N 0.497 120.979 120.570 -0.146 0.000 2.226 403 I HA -0.301 4.166 4.170 0.496 0.000 0.245 403 I C 2.114 178.146 176.117 -0.142 0.000 1.100 403 I CA 1.277 62.451 61.300 -0.210 0.000 1.374 403 I CB -0.497 37.441 38.000 -0.103 0.000 1.057 403 I HN 0.235 nan 8.210 nan 0.000 0.413 404 D N 1.179 121.526 120.400 -0.088 0.000 2.116 404 D HA -0.223 4.714 4.640 0.496 0.000 0.193 404 D C 2.241 178.516 176.300 -0.042 0.000 0.998 404 D CA 1.859 55.828 54.000 -0.052 0.000 0.836 404 D CB -0.141 40.637 40.800 -0.036 0.000 0.951 404 D HN 0.401 nan 8.370 nan 0.000 0.449 405 A N 0.627 123.414 122.820 -0.054 0.000 1.898 405 A HA -0.116 4.501 4.320 0.496 0.000 0.216 405 A C 2.413 179.983 177.584 -0.023 0.000 1.181 405 A CA 0.817 52.836 52.037 -0.030 0.000 0.620 405 A CB -0.637 18.335 19.000 -0.046 0.000 0.819 405 A HN 0.186 nan 8.150 nan 0.000 0.442 406 I N -0.495 120.009 120.570 -0.110 0.000 2.226 406 I HA -0.207 4.261 4.170 0.496 0.000 0.245 406 I C 2.324 178.450 176.117 0.016 0.000 1.100 406 I CA 1.047 62.286 61.300 -0.102 0.000 1.374 406 I CB -0.333 37.470 38.000 -0.327 0.000 1.057 406 I HN 0.140 nan 8.210 nan 0.000 0.413 407 V N 0.805 120.707 119.914 -0.020 0.000 2.343 407 V HA -0.301 4.117 4.120 0.496 0.000 0.247 407 V C 2.073 178.196 176.094 0.047 0.000 1.051 407 V CA 2.023 64.331 62.300 0.014 0.000 1.036 407 V CB -0.673 31.146 31.823 -0.007 0.000 0.654 407 V HN 0.398 nan 8.190 nan 0.000 0.451 408 D N -0.524 119.910 120.400 0.056 0.000 2.097 408 D HA -0.186 4.752 4.640 0.496 0.000 0.195 408 D C 1.866 178.245 176.300 0.132 0.000 0.989 408 D CA 1.425 55.471 54.000 0.076 0.000 0.827 408 D CB -0.355 40.490 40.800 0.076 0.000 0.966 408 D HN 0.472 nan 8.370 nan 0.000 0.456 409 F N 1.025 120.989 119.950 0.024 0.000 2.134 409 F HA -0.184 4.640 4.527 0.494 0.000 0.299 409 F C 2.539 178.413 175.800 0.124 0.000 1.097 409 F CA 1.495 59.534 58.000 0.065 0.000 1.264 409 F CB -0.259 38.713 39.000 -0.046 0.000 1.001 409 F HN -0.152 nan 8.300 nan 0.000 0.479 410 S N -0.300 115.494 115.700 0.156 0.000 2.368 410 S HA -0.213 4.554 4.470 0.496 0.000 0.225 410 S C 2.295 176.890 174.600 -0.008 0.000 1.030 410 S CA 1.745 59.981 58.200 0.061 0.000 0.999 410 S CB -0.861 62.399 63.200 0.101 0.000 0.844 410 S HN 0.625 nan 8.310 nan 0.000 0.459 411 S N -0.350 115.352 115.700 0.004 0.000 2.474 411 S HA 0.021 4.788 4.470 0.496 0.000 0.235 411 S C 1.627 176.190 174.600 -0.062 0.000 0.997 411 S CA 0.675 58.864 58.200 -0.019 0.000 0.949 411 S CB -0.326 62.870 63.200 -0.005 0.000 0.766 411 S HN 0.410 nan 8.310 nan 0.000 0.517 412 Q N 0.455 120.201 119.800 -0.090 0.000 2.356 412 Q HA 0.308 4.946 4.340 0.496 0.000 0.205 412 Q C -0.712 175.009 176.000 -0.465 0.000 0.901 412 Q CA 0.518 56.192 55.803 -0.216 0.000 0.938 412 Q CB 0.312 28.944 28.738 -0.177 0.000 1.081 412 Q HN 0.780 nan 8.270 nan 0.000 0.517 413 H N -1.552 117.320 119.070 -0.329 0.000 3.092 413 H HA 0.239 5.092 4.556 0.496 0.000 0.308 413 H C 0.441 175.659 175.328 -0.183 0.000 1.047 413 H CA -0.091 55.765 56.048 -0.321 0.000 1.466 413 H CB 1.368 30.773 29.762 -0.595 0.000 1.597 413 H HN 0.015 nan 8.280 nan 0.000 0.512 414 S N 1.250 116.924 115.700 -0.042 0.000 2.470 414 S HA -0.058 4.709 4.470 0.496 0.000 0.225 414 S C 1.049 175.655 174.600 0.010 0.000 1.006 414 S CA 0.747 58.937 58.200 -0.016 0.000 0.934 414 S CB 0.088 63.271 63.200 -0.027 0.000 0.778 414 S HN 0.607 nan 8.310 nan 0.000 0.517 415 T N 0.854 115.421 114.554 0.020 0.000 3.542 415 T HA 0.507 5.154 4.350 0.496 0.000 0.276 415 T C -2.811 171.925 174.700 0.059 0.000 1.412 415 T CA -1.409 60.712 62.100 0.035 0.000 1.664 415 T CB 0.867 69.749 68.868 0.023 0.000 0.863 415 T HN 0.169 nan 8.240 nan 0.000 0.661 416 P HA 0.295 nan 4.420 nan 0.000 0.276 416 P C 1.172 178.531 177.300 0.099 0.000 1.244 416 P CA -0.436 62.728 63.100 0.106 0.000 0.801 416 P CB 1.656 33.436 31.700 0.133 0.000 1.006 417 S N 1.304 117.063 115.700 0.099 0.000 2.406 417 S HA -0.083 4.685 4.470 0.496 0.000 0.228 417 S C 0.943 175.598 174.600 0.092 0.000 1.020 417 S CA 0.082 58.330 58.200 0.080 0.000 0.965 417 S CB -0.754 62.481 63.200 0.058 0.000 0.798 417 S HN 0.371 nan 8.310 nan 0.000 0.488 418 L N 2.256 123.549 121.223 0.117 0.000 2.407 418 L HA 0.410 5.048 4.340 0.496 0.000 0.282 418 L C 0.696 177.631 176.870 0.109 0.000 1.110 418 L CA 0.334 55.229 54.840 0.091 0.000 0.863 418 L CB 0.437 42.511 42.059 0.025 0.000 1.207 418 L HN 0.110 nan 8.230 nan 0.000 0.454 419 K N 1.788 122.237 120.400 0.081 0.000 2.367 419 K HA 0.252 4.870 4.320 0.496 0.000 0.195 419 K C -0.247 176.399 176.600 0.077 0.000 1.060 419 K CA 0.236 56.574 56.287 0.084 0.000 1.022 419 K CB 0.702 33.243 32.500 0.070 0.000 0.894 419 K HN 0.558 nan 8.250 nan 0.000 0.540 420 T N 1.229 115.819 114.554 0.059 0.000 2.847 420 T HA 0.369 5.016 4.350 0.496 0.000 0.291 420 T C -1.044 173.688 174.700 0.053 0.000 0.998 420 T CA -0.576 61.560 62.100 0.061 0.000 0.967 420 T CB 2.103 70.996 68.868 0.042 0.000 0.954 420 T HN -0.285 nan 8.240 nan 0.000 0.441 421 V N 3.909 123.885 119.914 0.103 0.000 2.409 421 V HA 0.572 4.989 4.120 0.496 0.000 0.291 421 V C -0.063 176.158 176.094 0.212 0.000 1.020 421 V CA -0.841 61.534 62.300 0.125 0.000 0.848 421 V CB 1.767 33.661 31.823 0.118 0.000 0.990 421 V HN 0.714 nan 8.190 nan 0.000 0.430 422 K N 3.549 124.021 120.400 0.119 0.000 2.345 422 K HA 0.712 5.330 4.320 0.496 0.000 0.255 422 K C -1.411 175.232 176.600 0.072 0.000 0.934 422 K CA -0.573 55.757 56.287 0.071 0.000 0.801 422 K CB 2.181 34.681 32.500 0.000 0.000 1.137 422 K HN 0.470 nan 8.250 nan 0.000 0.424 423 V N 4.728 124.672 119.914 0.049 0.000 2.364 423 V HA 0.198 4.616 4.120 0.496 0.000 0.272 423 V C -0.266 175.748 176.094 -0.132 0.000 1.036 423 V CA -0.828 61.449 62.300 -0.038 0.000 0.880 423 V CB 1.332 33.102 31.823 -0.088 0.000 0.991 423 V HN 0.501 nan 8.190 nan 0.000 0.460 424 V N 6.704 126.564 119.914 -0.090 0.000 2.406 424 V HA 0.363 4.781 4.120 0.496 0.000 0.272 424 V C 0.106 176.155 176.094 -0.075 0.000 1.043 424 V CA -0.373 61.885 62.300 -0.069 0.000 0.915 424 V CB 1.291 33.100 31.823 -0.023 0.000 0.988 424 V HN 0.544 nan 8.190 nan 0.000 0.466 425 I N 5.021 125.541 120.570 -0.084 0.000 2.354 425 I HA 0.272 4.739 4.170 0.496 0.000 0.292 425 I C 0.422 176.566 176.117 0.045 0.000 0.989 425 I CA -0.065 61.197 61.300 -0.063 0.000 1.188 425 I CB 1.248 39.172 38.000 -0.126 0.000 1.342 425 I HN 0.631 nan 8.210 nan 0.000 0.457 426 F N 4.945 124.868 119.950 -0.045 0.000 2.437 426 F HA 0.168 4.993 4.527 0.497 0.000 0.288 426 F C 1.152 176.948 175.800 -0.006 0.000 1.085 426 F CA 0.401 58.387 58.000 -0.023 0.000 1.430 426 F CB 0.544 39.533 39.000 -0.017 0.000 1.120 426 F HN 0.426 nan 8.300 nan 0.000 0.556 427 Q N 2.072 121.947 119.800 0.126 0.000 2.361 427 Q HA 0.138 4.776 4.340 0.496 0.000 0.250 427 Q C -1.829 174.186 176.000 0.025 0.000 1.023 427 Q CA -1.775 54.065 55.803 0.061 0.000 0.915 427 Q CB 1.048 29.856 28.738 0.118 0.000 1.238 427 Q HN 0.123 nan 8.270 nan 0.000 0.451 428 P HA -0.221 nan 4.420 nan 0.000 0.219 428 P C 0.864 178.199 177.300 0.058 0.000 1.146 428 P CA 1.032 64.140 63.100 0.013 0.000 0.808 428 P CB 0.340 32.047 31.700 0.012 0.000 0.779 429 E N -0.172 120.065 120.200 0.062 0.000 2.171 429 E HA -0.173 4.475 4.350 0.496 0.000 0.197 429 E C 1.579 178.243 176.600 0.106 0.000 0.997 429 E CA 0.863 57.310 56.400 0.077 0.000 0.810 429 E CB -0.535 29.206 29.700 0.068 0.000 0.738 429 E HN 0.215 nan 8.360 nan 0.000 0.467 430 L N 0.286 121.585 121.223 0.126 0.000 2.478 430 L HA -0.062 4.576 4.340 0.496 0.000 0.223 430 L C 2.218 179.240 176.870 0.253 0.000 1.140 430 L CA -0.210 54.753 54.840 0.205 0.000 0.842 430 L CB -0.180 42.023 42.059 0.240 0.000 0.953 430 L HN 0.220 nan 8.230 nan 0.000 0.452 431 L N 0.599 121.917 121.223 0.159 0.000 2.017 431 L HA -0.201 4.437 4.340 0.496 0.000 0.208 431 L C 1.979 178.955 176.870 0.177 0.000 1.073 431 L CA 1.929 56.871 54.840 0.170 0.000 0.745 431 L CB -0.461 41.701 42.059 0.172 0.000 0.894 431 L HN 0.226 nan 8.230 nan 0.000 0.432 432 N N -1.113 117.678 118.700 0.151 0.000 2.409 432 N HA -0.008 5.030 4.740 0.496 0.000 0.179 432 N C 1.782 177.352 175.510 0.100 0.000 1.032 432 N CA 0.748 53.867 53.050 0.115 0.000 0.898 432 N CB -0.092 38.469 38.487 0.124 0.000 0.971 432 N HN 0.351 nan 8.380 nan 0.000 0.441 433 I N -0.614 120.028 120.570 0.119 0.000 2.252 433 I HA -0.246 4.221 4.170 0.496 0.000 0.245 433 I C 1.234 177.353 176.117 0.003 0.000 1.102 433 I CA 0.999 62.331 61.300 0.054 0.000 1.385 433 I CB -0.187 37.851 38.000 0.063 0.000 1.064 433 I HN 0.076 nan 8.210 nan 0.000 0.414 434 F N 0.060 120.000 119.950 -0.016 0.000 2.146 434 F HA -0.256 4.560 4.527 0.481 0.000 0.298 434 F C 2.525 178.267 175.800 -0.096 0.000 1.096 434 F CA 1.686 59.676 58.000 -0.016 0.000 1.275 434 F CB -0.909 38.103 39.000 0.020 0.000 1.008 434 F HN 0.037 nan 8.300 nan 0.000 0.480 435 Y N 1.154 121.334 120.300 -0.200 0.000 2.128 435 Y HA -0.303 4.285 4.550 0.063 0.000 0.284 435 Y C 2.198 177.972 175.900 -0.209 0.000 1.154 435 Y CA 1.840 59.667 58.100 -0.455 0.000 1.149 435 Y CB -0.453 37.408 38.460 -0.999 0.000 0.976 435 Y HN -0.047 nan 8.280 nan 0.000 0.505 436 D N -0.529 119.664 120.400 -0.346 0.000 2.149 436 D HA -0.207 4.730 4.640 0.496 0.000 0.198 436 D C 2.354 178.471 176.300 -0.305 0.000 0.990 436 D CA 1.594 55.370 54.000 -0.372 0.000 0.839 436 D CB -0.444 40.258 40.800 -0.164 0.000 0.948 436 D HN 0.366 nan 8.370 nan 0.000 0.460 437 S N -0.734 114.835 115.700 -0.219 0.000 2.387 437 S HA -0.052 4.715 4.470 0.496 0.000 0.226 437 S C 1.968 176.501 174.600 -0.111 0.000 1.026 437 S CA 0.569 58.673 58.200 -0.160 0.000 0.972 437 S CB -0.053 63.042 63.200 -0.175 0.000 0.814 437 S HN 0.124 nan 8.310 nan 0.000 0.477 438 M N 1.681 121.229 119.600 -0.088 0.000 2.086 438 M HA -0.121 4.657 4.480 0.496 0.000 0.261 438 M C 2.226 178.464 176.300 -0.104 0.000 1.067 438 M CA 1.875 57.173 55.300 -0.002 0.000 1.116 438 M CB -0.509 32.133 32.600 0.070 0.000 1.348 438 M HN 0.378 nan 8.290 nan 0.000 0.407 439 K N 0.123 120.329 120.400 -0.323 0.000 2.280 439 K HA -0.122 4.495 4.320 0.496 0.000 0.202 439 K C 1.456 177.963 176.600 -0.156 0.000 1.047 439 K CA 1.026 57.131 56.287 -0.303 0.000 0.942 439 K CB -0.203 31.930 32.500 -0.611 0.000 0.739 439 K HN 0.157 nan 8.250 nan 0.000 0.457 440 K N 0.720 121.035 120.400 -0.142 0.000 2.362 440 K HA -0.023 4.594 4.320 0.496 0.000 0.200 440 K C 1.729 178.301 176.600 -0.046 0.000 1.046 440 K CA 0.780 57.016 56.287 -0.085 0.000 0.952 440 K CB 0.030 32.482 32.500 -0.081 0.000 0.753 440 K HN 0.245 nan 8.250 nan 0.000 0.466 441 R N 0.952 121.434 120.500 -0.030 0.000 2.280 441 R HA 0.050 4.687 4.340 0.496 0.000 0.195 441 R C 0.200 176.508 176.300 0.014 0.000 0.935 441 R CA -0.017 56.083 56.100 -0.000 0.000 1.033 441 R CB -0.379 29.934 30.300 0.022 0.000 0.964 441 R HN 0.214 nan 8.270 nan 0.000 0.489 442 D N 0.432 120.839 120.400 0.011 0.000 2.302 442 D HA 0.265 5.203 4.640 0.496 0.000 0.248 442 D C -0.236 176.079 176.300 0.025 0.000 1.094 442 D CA -0.072 53.947 54.000 0.031 0.000 0.897 442 D CB 0.800 41.625 40.800 0.042 0.000 1.200 442 D HN -0.170 nan 8.370 nan 0.000 0.429 443 L N 0.000 121.242 121.223 0.032 0.000 2.949 443 L HA 0.000 4.637 4.340 0.496 0.000 0.249 443 L CA 0.000 54.855 54.840 0.026 0.000 0.813 443 L CB 0.000 42.074 42.059 0.024 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502