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 2gxa_1_I DATA FIRST_RESID 308 DATA SEQUENCE TEKFDFGTMV QWAYDHKYAE ESKIAYEYAL AAGSDSNARA FLATNSQAKH DATA SEQUENCE VKDCATMVRH YLRAETQALS MPAYIKARCK LATGEGSWKS ILTFFNYQNI DATA SEQUENCE ELITFINALK LWLKGIPKKN CLAFIGPPNT GKSMLCNSLI HFLGGSVLSF DATA SEQUENCE ANHKSHFWLA SLADTRAALV DDATHACWRY FDTYLRNALD GYPVSIDRKH DATA SEQUENCE KAAVQIKAPP LLVTSNIDVQ AEDRYLYLHS RVQTFRFEQP CTDESGEQPF DATA SEQUENCE NITDADWKSF FVRLWGRLDL 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 308 T HA 0.000 nan 4.350 nan 0.000 0.228 308 T C 0.000 174.712 174.700 0.021 0.000 1.109 308 T CA 0.000 62.106 62.100 0.010 0.000 1.349 308 T CB 0.000 68.873 68.868 0.009 0.000 0.612 309 E N -0.208 120.012 120.200 0.034 0.000 2.235 309 E HA 0.849 5.199 4.350 -0.000 0.000 0.265 309 E C 0.169 176.812 176.600 0.072 0.000 0.940 309 E CA -0.203 56.222 56.400 0.042 0.000 0.819 309 E CB 0.439 30.160 29.700 0.036 0.000 1.206 309 E HN 1.643 nan 8.360 nan 0.000 0.409 310 K N 0.764 121.205 120.400 0.068 0.000 2.448 310 K HA 0.451 4.771 4.320 -0.000 0.000 0.278 310 K C -0.188 176.499 176.600 0.145 0.000 1.009 310 K CA -0.174 56.171 56.287 0.097 0.000 0.995 310 K CB -0.206 32.333 32.500 0.064 0.000 0.917 310 K HN 0.862 nan 8.250 nan 0.000 0.481 311 F N 2.409 122.375 119.950 0.028 0.000 2.504 311 F HA 0.312 4.839 4.527 -0.000 0.000 0.369 311 F C 0.191 176.025 175.800 0.056 0.000 1.082 311 F CA -0.693 57.332 58.000 0.043 0.000 1.216 311 F CB 0.975 39.984 39.000 0.016 0.000 1.108 311 F HN 0.688 nan 8.300 nan 0.000 0.554 312 D N 6.186 126.215 120.400 -0.617 0.000 2.454 312 D HA 0.102 4.742 4.640 -0.000 0.000 0.225 312 D C 0.777 176.527 176.300 -0.917 0.000 1.081 312 D CA -0.387 53.273 54.000 -0.567 0.000 0.864 312 D CB 0.214 40.874 40.800 -0.233 0.000 1.040 312 D HN 0.428 nan 8.370 nan 0.000 0.517 313 F N 3.799 123.126 119.950 -1.039 0.000 2.043 313 F HA -0.081 4.446 4.527 -0.000 0.000 0.297 313 F C 2.158 177.805 175.800 -0.255 0.000 1.121 313 F CA 2.447 60.071 58.000 -0.628 0.000 1.199 313 F CB -0.662 38.235 39.000 -0.172 0.000 0.968 313 F HN 0.475 nan 8.300 nan 0.000 0.478 314 G N -0.808 107.873 108.800 -0.199 0.000 2.556 314 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.220 314 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.220 314 G C 1.650 176.423 174.900 -0.211 0.000 1.156 314 G CA 1.784 46.767 45.100 -0.194 0.000 0.766 314 G HN 0.449 nan 8.290 nan 0.000 0.583 315 T N 0.678 115.127 114.554 -0.176 0.000 2.607 315 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 315 T C 2.241 176.911 174.700 -0.050 0.000 1.049 315 T CA 1.672 63.726 62.100 -0.076 0.000 1.162 315 T CB -0.300 68.542 68.868 -0.042 0.000 0.863 315 T HN 0.308 nan 8.240 nan 0.000 0.424 316 M N 0.844 120.357 119.600 -0.146 0.000 2.110 316 M HA -0.206 4.274 4.480 -0.000 0.000 0.257 316 M C 2.234 178.448 176.300 -0.143 0.000 1.071 316 M CA 1.849 57.006 55.300 -0.239 0.000 1.096 316 M CB -0.592 31.790 32.600 -0.364 0.000 1.300 316 M HN 0.119 nan 8.290 nan 0.000 0.411 317 V N 0.648 120.353 119.914 -0.348 0.000 2.233 317 V HA -0.385 3.734 4.120 -0.000 0.000 0.252 317 V C 2.507 178.611 176.094 0.016 0.000 1.063 317 V CA 2.270 64.435 62.300 -0.225 0.000 1.032 317 V CB -1.203 30.427 31.823 -0.323 0.000 0.645 317 V HN 0.594 nan 8.190 nan 0.000 0.446 318 Q N -1.421 118.393 119.800 0.023 0.000 2.045 318 Q HA -0.294 4.046 4.340 -0.000 0.000 0.206 318 Q C 1.950 178.026 176.000 0.127 0.000 0.991 318 Q CA 2.697 58.546 55.803 0.077 0.000 0.851 318 Q CB -0.548 28.206 28.738 0.027 0.000 0.911 318 Q HN 0.854 nan 8.270 nan 0.000 0.418 319 W N 0.920 122.190 121.300 -0.051 0.000 2.301 319 W HA -0.312 4.348 4.660 -0.000 0.000 0.325 319 W C 2.314 178.802 176.519 -0.052 0.000 1.250 319 W CA 2.927 60.254 57.345 -0.030 0.000 1.261 319 W CB -0.798 28.709 29.460 0.078 0.000 1.157 319 W HN 0.175 nan 8.180 nan 0.000 0.473 320 A N -0.255 122.577 122.820 0.019 0.000 1.869 320 A HA -0.339 3.981 4.320 -0.000 0.000 0.218 320 A C 1.996 179.418 177.584 -0.270 0.000 1.203 320 A CA 2.152 54.041 52.037 -0.246 0.000 0.638 320 A CB -1.947 17.074 19.000 0.035 0.000 0.831 320 A HN 0.674 nan 8.150 nan 0.000 0.450 321 Y N 1.189 121.387 120.300 -0.170 0.000 2.114 321 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 321 Y C 2.046 177.802 175.900 -0.240 0.000 1.165 321 Y CA 2.244 60.273 58.100 -0.118 0.000 1.148 321 Y CB -0.305 38.170 38.460 0.024 0.000 0.972 321 Y HN 0.400 nan 8.280 nan 0.000 0.504 322 D N -0.893 119.391 120.400 -0.194 0.000 2.123 322 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 322 D C 1.682 177.587 176.300 -0.659 0.000 0.992 322 D CA 1.737 55.500 54.000 -0.395 0.000 0.833 322 D CB -0.443 40.084 40.800 -0.455 0.000 0.954 322 D HN 0.578 nan 8.370 nan 0.000 0.455 323 H N 0.400 119.023 119.070 -0.745 0.000 2.539 323 H HA 0.138 4.694 4.556 -0.000 0.000 0.267 323 H C 0.530 175.411 175.328 -0.744 0.000 0.982 323 H CA 0.264 55.719 56.048 -0.987 0.000 1.146 323 H CB 0.365 28.881 29.762 -2.077 0.000 1.382 323 H HN 0.164 nan 8.280 nan 0.000 0.577 324 K N 0.141 120.260 120.400 -0.469 0.000 3.069 324 K HA -0.206 4.113 4.320 -0.000 0.000 0.267 324 K C -0.841 175.749 176.600 -0.017 0.000 1.082 324 K CA 0.352 56.475 56.287 -0.273 0.000 0.782 324 K CB -1.871 30.503 32.500 -0.210 0.000 1.230 324 K HN 0.521 nan 8.250 nan 0.000 0.488 325 Y N 0.023 120.189 120.300 -0.223 0.000 2.600 325 Y HA 0.216 4.766 4.550 -0.000 0.000 0.351 325 Y C 1.346 177.174 175.900 -0.121 0.000 1.042 325 Y CA -0.540 57.452 58.100 -0.180 0.000 1.333 325 Y CB 0.714 39.005 38.460 -0.280 0.000 1.172 325 Y HN 0.234 nan 8.280 nan 0.000 0.517 326 A N 3.172 126.027 122.820 0.058 0.000 2.430 326 A HA 0.069 4.389 4.320 -0.000 0.000 0.243 326 A C 0.339 177.922 177.584 -0.002 0.000 1.254 326 A CA -0.213 51.830 52.037 0.009 0.000 0.914 326 A CB 0.114 19.103 19.000 -0.018 0.000 0.998 326 A HN 0.727 nan 8.150 nan 0.000 0.515 327 E N 0.628 120.828 120.200 0.000 0.000 2.145 327 E HA 0.305 4.654 4.350 -0.000 0.000 0.262 327 E C 0.058 176.662 176.600 0.006 0.000 0.883 327 E CA -0.397 55.996 56.400 -0.011 0.000 0.748 327 E CB 0.710 30.392 29.700 -0.030 0.000 1.140 327 E HN 0.368 nan 8.360 nan 0.000 0.417 328 E N 1.934 122.146 120.200 0.019 0.000 2.160 328 E HA -0.382 3.967 4.350 -0.000 0.000 0.237 328 E C 1.560 178.192 176.600 0.053 0.000 1.069 328 E CA 2.269 58.696 56.400 0.046 0.000 0.950 328 E CB -0.322 29.400 29.700 0.038 0.000 0.832 328 E HN 0.651 nan 8.360 nan 0.000 0.496 329 S N 0.451 116.169 115.700 0.030 0.000 2.444 329 S HA -0.406 4.064 4.470 -0.000 0.000 0.274 329 S C 1.887 176.520 174.600 0.055 0.000 1.130 329 S CA 2.520 60.736 58.200 0.026 0.000 1.243 329 S CB -0.318 62.873 63.200 -0.016 0.000 1.166 329 S HN 0.271 nan 8.310 nan 0.000 0.439 330 K N 0.219 120.625 120.400 0.010 0.000 1.965 330 K HA -0.029 4.291 4.320 -0.000 0.000 0.214 330 K C 2.201 178.846 176.600 0.077 0.000 1.046 330 K CA 1.752 58.034 56.287 -0.009 0.000 0.944 330 K CB -0.515 31.854 32.500 -0.219 0.000 0.726 330 K HN 0.511 nan 8.250 nan 0.000 0.441 331 I N 0.985 121.603 120.570 0.081 0.000 2.151 331 I HA -0.451 3.719 4.170 -0.000 0.000 0.236 331 I C 2.409 178.674 176.117 0.246 0.000 1.000 331 I CA 1.812 63.265 61.300 0.256 0.000 1.285 331 I CB -0.568 37.537 38.000 0.175 0.000 0.994 331 I HN 0.427 nan 8.210 nan 0.000 0.396 332 A N -0.334 122.584 122.820 0.163 0.000 1.869 332 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 332 A C 2.225 179.951 177.584 0.237 0.000 1.203 332 A CA 2.404 54.547 52.037 0.178 0.000 0.638 332 A CB -1.331 17.802 19.000 0.222 0.000 0.831 332 A HN 0.594 nan 8.150 nan 0.000 0.450 333 Y N 0.459 120.822 120.300 0.105 0.000 2.049 333 Y HA -0.234 4.316 4.550 -0.000 0.000 0.277 333 Y C 2.398 178.373 175.900 0.125 0.000 1.143 333 Y CA 2.541 60.694 58.100 0.089 0.000 1.115 333 Y CB -0.817 37.664 38.460 0.036 0.000 0.975 333 Y HN 0.400 nan 8.280 nan 0.000 0.487 334 E N -0.722 119.527 120.200 0.081 0.000 2.130 334 E HA -0.268 4.081 4.350 -0.000 0.000 0.196 334 E C 2.063 178.803 176.600 0.234 0.000 0.998 334 E CA 1.766 58.230 56.400 0.107 0.000 0.806 334 E CB -0.767 29.131 29.700 0.330 0.000 0.738 334 E HN 0.627 nan 8.360 nan 0.000 0.459 335 Y N 0.103 120.397 120.300 -0.010 0.000 2.092 335 Y HA -0.069 4.481 4.550 -0.000 0.000 0.282 335 Y C 2.176 177.882 175.900 -0.323 0.000 1.126 335 Y CA 1.449 59.219 58.100 -0.549 0.000 1.111 335 Y CB -1.038 36.971 38.460 -0.752 0.000 0.987 335 Y HN 0.090 nan 8.280 nan 0.000 0.489 336 A N -0.207 122.585 122.820 -0.047 0.000 2.148 336 A HA -0.200 4.119 4.320 -0.000 0.000 0.222 336 A C 2.286 179.790 177.584 -0.133 0.000 1.161 336 A CA 1.798 53.811 52.037 -0.040 0.000 0.662 336 A CB -1.086 17.972 19.000 0.098 0.000 0.799 336 A HN 0.576 nan 8.150 nan 0.000 0.466 337 L N -1.653 119.452 121.223 -0.196 0.000 2.127 337 L HA -0.029 4.311 4.340 -0.000 0.000 0.203 337 L C 2.868 179.638 176.870 -0.166 0.000 1.080 337 L CA 0.835 55.558 54.840 -0.195 0.000 0.768 337 L CB -0.420 41.480 42.059 -0.265 0.000 0.924 337 L HN 0.389 nan 8.230 nan 0.000 0.444 338 A N 0.027 122.722 122.820 -0.210 0.000 2.216 338 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 338 A C 2.290 179.695 177.584 -0.299 0.000 1.160 338 A CA 1.117 53.012 52.037 -0.236 0.000 0.725 338 A CB -0.506 18.297 19.000 -0.328 0.000 0.784 338 A HN 0.390 nan 8.150 nan 0.000 0.472 339 A N -0.490 122.154 122.820 -0.294 0.000 2.172 339 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 339 A C 2.165 179.662 177.584 -0.144 0.000 1.154 339 A CA 1.462 53.356 52.037 -0.238 0.000 0.701 339 A CB -0.887 18.014 19.000 -0.166 0.000 0.789 339 A HN 0.620 nan 8.150 nan 0.000 0.465 340 G N -0.030 108.699 108.800 -0.118 0.000 2.404 340 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.215 340 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.215 340 G C 1.172 176.030 174.900 -0.070 0.000 1.174 340 G CA 1.294 46.348 45.100 -0.076 0.000 0.780 340 G HN 1.008 nan 8.290 nan 0.000 0.537 341 S N -0.545 115.108 115.700 -0.080 0.000 2.499 341 S HA 0.431 4.901 4.470 -0.000 0.000 0.238 341 S C -0.924 173.629 174.600 -0.079 0.000 1.205 341 S CA -0.604 57.560 58.200 -0.060 0.000 1.203 341 S CB 0.706 63.885 63.200 -0.035 0.000 0.954 341 S HN 0.157 nan 8.310 nan 0.000 0.484 342 D N 1.345 121.677 120.400 -0.114 0.000 2.548 342 D HA 0.154 4.794 4.640 -0.000 0.000 0.214 342 D C 0.949 177.173 176.300 -0.126 0.000 1.345 342 D CA -0.041 53.877 54.000 -0.137 0.000 0.945 342 D CB 1.923 42.576 40.800 -0.245 0.000 1.499 342 D HN 0.224 nan 8.370 nan 0.000 0.579 343 S N 3.427 119.087 115.700 -0.066 0.000 2.383 343 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 343 S C 1.524 176.122 174.600 -0.004 0.000 1.030 343 S CA 1.259 59.441 58.200 -0.031 0.000 1.002 343 S CB -0.066 63.129 63.200 -0.008 0.000 0.829 343 S HN 0.489 nan 8.310 nan 0.000 0.467 344 N N 2.193 120.894 118.700 0.001 0.000 2.216 344 N HA 0.150 4.889 4.740 -0.000 0.000 0.183 344 N C 1.804 177.398 175.510 0.140 0.000 1.017 344 N CA 1.331 54.452 53.050 0.118 0.000 0.861 344 N CB -0.731 37.832 38.487 0.127 0.000 0.986 344 N HN 0.489 nan 8.380 nan 0.000 0.428 345 A N 0.707 123.379 122.820 -0.248 0.000 1.877 345 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 345 A C 2.259 179.774 177.584 -0.114 0.000 1.186 345 A CA 1.356 53.027 52.037 -0.611 0.000 0.620 345 A CB -0.679 17.634 19.000 -1.144 0.000 0.822 345 A HN 0.339 nan 8.150 nan 0.000 0.443 346 R N -0.629 119.806 120.500 -0.107 0.000 2.127 346 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 346 R C 2.268 178.575 176.300 0.010 0.000 1.134 346 R CA 1.268 57.343 56.100 -0.042 0.000 0.975 346 R CB -0.327 29.944 30.300 -0.049 0.000 0.865 346 R HN 0.505 nan 8.270 nan 0.000 0.447 347 A N 0.137 123.003 122.820 0.077 0.000 1.930 347 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 347 A C 1.844 179.453 177.584 0.042 0.000 1.175 347 A CA 0.945 53.053 52.037 0.118 0.000 0.627 347 A CB -0.618 18.530 19.000 0.248 0.000 0.815 347 A HN 0.481 nan 8.150 nan 0.000 0.443 348 F N 1.043 120.938 119.950 -0.092 0.000 2.046 348 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 348 F C 1.780 177.424 175.800 -0.261 0.000 1.123 348 F CA 1.949 59.687 58.000 -0.437 0.000 1.199 348 F CB -0.486 38.429 39.000 -0.142 0.000 0.972 348 F HN 0.123 nan 8.300 nan 0.000 0.474 349 L N 0.147 121.198 121.223 -0.286 0.000 2.447 349 L HA -0.167 4.173 4.340 -0.000 0.000 0.225 349 L C 2.486 179.202 176.870 -0.256 0.000 1.148 349 L CA 0.826 55.487 54.840 -0.299 0.000 0.808 349 L CB -1.180 40.844 42.059 -0.059 0.000 0.928 349 L HN 0.360 nan 8.230 nan 0.000 0.448 350 A N -0.932 121.762 122.820 -0.210 0.000 2.081 350 A HA 0.042 4.362 4.320 -0.000 0.000 0.214 350 A C 1.243 178.730 177.584 -0.161 0.000 1.158 350 A CA 0.272 52.228 52.037 -0.136 0.000 0.724 350 A CB -0.344 18.615 19.000 -0.067 0.000 0.826 350 A HN 0.297 nan 8.150 nan 0.000 0.463 351 T N 1.559 115.952 114.554 -0.268 0.000 2.932 351 T HA 0.046 4.396 4.350 -0.000 0.000 0.312 351 T C 0.719 175.312 174.700 -0.179 0.000 1.071 351 T CA -0.068 61.900 62.100 -0.220 0.000 1.128 351 T CB 0.353 69.011 68.868 -0.350 0.000 0.984 351 T HN 0.346 nan 8.240 nan 0.000 0.549 352 N N 1.074 119.719 118.700 -0.091 0.000 2.322 352 N HA 0.017 4.757 4.740 -0.000 0.000 0.194 352 N C 0.511 175.968 175.510 -0.087 0.000 1.126 352 N CA 0.076 53.077 53.050 -0.081 0.000 0.845 352 N CB 0.385 38.844 38.487 -0.046 0.000 0.976 352 N HN 0.672 nan 8.380 nan 0.000 0.475 353 S N -0.999 114.642 115.700 -0.098 0.000 2.694 353 S HA 0.230 4.700 4.470 -0.000 0.000 0.232 353 S C 0.850 175.346 174.600 -0.174 0.000 1.017 353 S CA -0.637 57.479 58.200 -0.141 0.000 1.139 353 S CB 0.343 63.439 63.200 -0.172 0.000 1.247 353 S HN -0.011 nan 8.310 nan 0.000 0.452 354 Q N 1.600 121.294 119.800 -0.176 0.000 2.077 354 Q HA -0.120 4.219 4.340 -0.000 0.000 0.206 354 Q C 2.424 178.476 176.000 0.086 0.000 0.989 354 Q CA 1.853 57.547 55.803 -0.183 0.000 0.853 354 Q CB -0.615 27.877 28.738 -0.410 0.000 0.907 354 Q HN 0.808 nan 8.270 nan 0.000 0.418 355 A N 2.067 124.889 122.820 0.004 0.000 1.870 355 A HA -0.377 3.943 4.320 -0.000 0.000 0.219 355 A C 2.085 179.672 177.584 0.006 0.000 1.286 355 A CA 2.328 54.379 52.037 0.023 0.000 0.682 355 A CB -0.864 18.121 19.000 -0.025 0.000 0.844 355 A HN 0.273 nan 8.150 nan 0.000 0.460 356 K N -1.014 119.315 120.400 -0.119 0.000 2.107 356 K HA -0.253 4.066 4.320 -0.000 0.000 0.211 356 K C 1.879 178.402 176.600 -0.129 0.000 1.049 356 K CA 2.394 58.571 56.287 -0.183 0.000 0.927 356 K CB -0.466 31.840 32.500 -0.324 0.000 0.714 356 K HN 0.755 nan 8.250 nan 0.000 0.452 357 H N -0.708 118.474 119.070 0.187 0.000 2.333 357 H HA -0.028 4.528 4.556 -0.000 0.000 0.302 357 H C 2.186 177.761 175.328 0.411 0.000 1.075 357 H CA 1.700 57.978 56.048 0.383 0.000 1.348 357 H CB -0.528 29.580 29.762 0.575 0.000 1.393 357 H HN 0.060 nan 8.280 nan 0.000 0.509 358 V N 1.478 121.656 119.914 0.439 0.000 2.332 358 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 358 V C 2.595 178.809 176.094 0.199 0.000 1.055 358 V CA 2.089 64.560 62.300 0.284 0.000 1.038 358 V CB -0.509 31.464 31.823 0.250 0.000 0.651 358 V HN 0.303 nan 8.190 nan 0.000 0.450 359 K N 0.279 120.769 120.400 0.150 0.000 1.965 359 K HA -0.234 4.085 4.320 -0.000 0.000 0.214 359 K C 1.987 178.654 176.600 0.113 0.000 1.046 359 K CA 2.127 58.465 56.287 0.084 0.000 0.944 359 K CB -0.396 32.123 32.500 0.031 0.000 0.726 359 K HN 0.430 nan 8.250 nan 0.000 0.441 360 D N 0.587 121.074 120.400 0.145 0.000 2.182 360 D HA -0.201 4.438 4.640 -0.000 0.000 0.201 360 D C 2.049 178.594 176.300 0.409 0.000 0.986 360 D CA 1.168 55.284 54.000 0.193 0.000 0.847 360 D CB -0.617 40.213 40.800 0.050 0.000 0.942 360 D HN 0.370 nan 8.370 nan 0.000 0.467 361 C N 1.184 120.791 119.300 0.512 0.000 2.432 361 C HA -0.017 4.443 4.460 -0.000 0.000 0.277 361 C C 2.921 177.978 174.990 0.112 0.000 1.249 361 C CA 1.441 60.647 59.018 0.314 0.000 1.725 361 C CB -0.983 26.869 27.740 0.188 0.000 2.028 361 C HN 0.327 nan 8.230 nan 0.000 0.477 362 A N 0.082 122.960 122.820 0.097 0.000 1.877 362 A HA -0.096 4.223 4.320 -0.000 0.000 0.216 362 A C 2.306 179.866 177.584 -0.039 0.000 1.186 362 A CA 2.605 54.656 52.037 0.024 0.000 0.620 362 A CB -1.513 17.500 19.000 0.021 0.000 0.822 362 A HN 0.635 nan 8.150 nan 0.000 0.443 363 T N -0.243 114.292 114.554 -0.031 0.000 2.624 363 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 363 T C 1.907 176.486 174.700 -0.201 0.000 1.041 363 T CA 2.205 64.221 62.100 -0.140 0.000 1.159 363 T CB -0.329 68.518 68.868 -0.035 0.000 0.863 363 T HN 0.322 nan 8.240 nan 0.000 0.434 364 M N 0.688 120.272 119.600 -0.027 0.000 2.159 364 M HA -0.026 4.454 4.480 -0.000 0.000 0.263 364 M C 2.194 178.249 176.300 -0.408 0.000 1.063 364 M CA 1.056 56.275 55.300 -0.134 0.000 1.110 364 M CB -0.691 31.862 32.600 -0.079 0.000 1.374 364 M HN 0.107 nan 8.290 nan 0.000 0.411 365 V N -0.464 119.329 119.914 -0.202 0.000 2.358 365 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 365 V C 2.316 178.400 176.094 -0.017 0.000 1.047 365 V CA 1.693 63.948 62.300 -0.074 0.000 1.035 365 V CB -0.702 31.125 31.823 0.006 0.000 0.658 365 V HN 0.416 nan 8.190 nan 0.000 0.452 366 R N -1.076 119.371 120.500 -0.087 0.000 2.091 366 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 366 R C 2.348 178.638 176.300 -0.016 0.000 1.136 366 R CA 1.529 57.582 56.100 -0.077 0.000 0.959 366 R CB -0.541 29.669 30.300 -0.150 0.000 0.856 366 R HN 0.588 nan 8.270 nan 0.000 0.437 367 H N 0.302 119.352 119.070 -0.034 0.000 2.254 367 H HA -0.199 4.357 4.556 -0.000 0.000 0.294 367 H C 2.152 177.569 175.328 0.148 0.000 1.071 367 H CA 1.960 58.016 56.048 0.014 0.000 1.228 367 H CB -0.995 28.738 29.762 -0.048 0.000 1.358 367 H HN 0.344 nan 8.280 nan 0.000 0.495 368 Y N 0.772 121.213 120.300 0.234 0.000 2.062 368 Y HA -0.288 4.262 4.550 -0.000 0.000 0.276 368 Y C 3.083 179.101 175.900 0.197 0.000 1.189 368 Y CA 0.504 58.718 58.100 0.190 0.000 1.130 368 Y CB -0.422 38.179 38.460 0.234 0.000 0.959 368 Y HN 0.084 nan 8.280 nan 0.000 0.499 369 L N -0.304 121.123 121.223 0.341 0.000 2.046 369 L HA -0.242 4.097 4.340 -0.000 0.000 0.208 369 L C 2.603 179.541 176.870 0.114 0.000 1.077 369 L CA 1.487 56.430 54.840 0.172 0.000 0.747 369 L CB -0.587 41.506 42.059 0.056 0.000 0.896 369 L HN 0.278 nan 8.230 nan 0.000 0.432 370 R N 0.507 121.069 120.500 0.103 0.000 2.078 370 R HA -0.136 4.204 4.340 -0.000 0.000 0.224 370 R C 2.440 178.783 176.300 0.073 0.000 1.149 370 R CA 1.550 57.688 56.100 0.062 0.000 0.916 370 R CB -0.480 29.850 30.300 0.050 0.000 0.821 370 R HN 0.204 nan 8.270 nan 0.000 0.434 371 A N 1.137 124.019 122.820 0.103 0.000 1.954 371 A HA -0.329 3.991 4.320 -0.000 0.000 0.222 371 A C 2.131 179.759 177.584 0.074 0.000 1.199 371 A CA 2.201 54.290 52.037 0.086 0.000 0.657 371 A CB -0.994 18.074 19.000 0.113 0.000 0.823 371 A HN 0.733 nan 8.150 nan 0.000 0.463 372 E N -1.342 118.923 120.200 0.108 0.000 2.085 372 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 372 E C 1.993 178.643 176.600 0.082 0.000 0.994 372 E CA 1.732 58.191 56.400 0.099 0.000 0.801 372 E CB -0.104 29.688 29.700 0.153 0.000 0.743 372 E HN 0.660 nan 8.360 nan 0.000 0.453 373 T N 0.791 115.389 114.554 0.074 0.000 2.851 373 T HA -0.069 4.281 4.350 -0.000 0.000 0.262 373 T C 1.688 176.375 174.700 -0.022 0.000 1.043 373 T CA 0.557 62.694 62.100 0.062 0.000 1.140 373 T CB -0.057 68.833 68.868 0.037 0.000 0.872 373 T HN 0.106 nan 8.240 nan 0.000 0.446 374 Q N 0.629 120.411 119.800 -0.029 0.000 2.439 374 Q HA 0.091 4.430 4.340 -0.000 0.000 0.211 374 Q C 2.321 178.302 176.000 -0.032 0.000 0.978 374 Q CA 0.813 56.584 55.803 -0.053 0.000 0.897 374 Q CB -0.297 28.422 28.738 -0.032 0.000 0.956 374 Q HN 0.574 nan 8.270 nan 0.000 0.483 375 A N -0.195 122.625 122.820 -0.000 0.000 1.984 375 A HA 0.050 4.370 4.320 -0.000 0.000 0.214 375 A C 1.093 178.687 177.584 0.017 0.000 1.173 375 A CA 0.032 52.074 52.037 0.009 0.000 0.673 375 A CB 0.119 19.131 19.000 0.020 0.000 0.830 375 A HN 0.149 nan 8.150 nan 0.000 0.453 376 L N 0.901 122.148 121.223 0.040 0.000 2.474 376 L HA 0.172 4.512 4.340 -0.000 0.000 0.259 376 L C 1.042 177.933 176.870 0.035 0.000 1.232 376 L CA 0.534 55.413 54.840 0.065 0.000 0.821 376 L CB 0.204 42.353 42.059 0.150 0.000 1.108 376 L HN 0.462 nan 8.230 nan 0.000 0.495 377 S N 0.507 116.238 115.700 0.052 0.000 2.578 377 S HA 0.233 4.703 4.470 -0.000 0.000 0.283 377 S C 0.911 175.537 174.600 0.043 0.000 1.195 377 S CA -0.713 57.504 58.200 0.028 0.000 1.050 377 S CB 1.455 64.679 63.200 0.041 0.000 1.012 377 S HN 0.533 nan 8.310 nan 0.000 0.511 378 M N 2.221 121.817 119.600 -0.007 0.000 2.116 378 M HA -0.030 4.449 4.480 -0.000 0.000 0.255 378 M C -1.538 174.783 176.300 0.034 0.000 1.075 378 M CA 1.579 56.871 55.300 -0.013 0.000 1.087 378 M CB -1.966 30.591 32.600 -0.072 0.000 1.340 378 M HN 0.562 nan 8.290 nan 0.000 0.402 379 P HA -0.042 nan 4.420 nan 0.000 0.213 379 P C 1.338 178.785 177.300 0.246 0.000 1.170 379 P CA 2.337 65.496 63.100 0.097 0.000 0.893 379 P CB -0.427 31.379 31.700 0.177 0.000 0.784 380 A N -1.030 121.908 122.820 0.196 0.000 1.884 380 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 380 A C 2.327 179.990 177.584 0.132 0.000 1.197 380 A CA 2.095 54.227 52.037 0.160 0.000 0.637 380 A CB -2.062 17.005 19.000 0.112 0.000 0.827 380 A HN 0.156 nan 8.150 nan 0.000 0.450 381 Y N 0.528 120.829 120.300 0.002 0.000 2.014 381 Y HA -0.277 4.272 4.550 -0.000 0.000 0.270 381 Y C 2.199 178.058 175.900 -0.068 0.000 1.145 381 Y CA 2.024 60.093 58.100 -0.052 0.000 1.106 381 Y CB -0.602 37.803 38.460 -0.091 0.000 0.968 381 Y HN 0.289 nan 8.280 nan 0.000 0.484 382 I N 0.268 120.826 120.570 -0.020 0.000 2.185 382 I HA -0.426 3.744 4.170 -0.000 0.000 0.246 382 I C 2.575 178.688 176.117 -0.008 0.000 1.088 382 I CA 2.049 63.253 61.300 -0.160 0.000 1.347 382 I CB -0.565 37.322 38.000 -0.188 0.000 1.041 382 I HN 0.298 nan 8.210 nan 0.000 0.415 383 K N 0.950 121.470 120.400 0.201 0.000 2.026 383 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 383 K C 2.211 178.817 176.600 0.009 0.000 1.048 383 K CA 1.588 58.001 56.287 0.210 0.000 0.929 383 K CB -0.149 32.468 32.500 0.196 0.000 0.713 383 K HN 0.325 nan 8.250 nan 0.000 0.439 384 A N 1.046 123.811 122.820 -0.091 0.000 1.972 384 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 384 A C 1.860 179.289 177.584 -0.257 0.000 1.169 384 A CA 1.095 53.035 52.037 -0.163 0.000 0.635 384 A CB -0.313 18.573 19.000 -0.189 0.000 0.810 384 A HN 0.179 nan 8.150 nan 0.000 0.446 385 R N -0.642 119.603 120.500 -0.426 0.000 2.235 385 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 385 R C 1.884 178.016 176.300 -0.280 0.000 1.059 385 R CA 1.020 56.788 56.100 -0.552 0.000 0.997 385 R CB -1.369 28.347 30.300 -0.974 0.000 0.884 385 R HN 0.648 nan 8.270 nan 0.000 0.462 386 C N 0.244 119.532 119.300 -0.020 0.000 2.486 386 C HA 0.067 4.527 4.460 -0.000 0.000 0.279 386 C C 2.434 177.504 174.990 0.133 0.000 1.302 386 C CA 0.113 59.269 59.018 0.230 0.000 1.720 386 C CB -0.338 27.572 27.740 0.284 0.000 2.030 386 C HN 0.438 nan 8.230 nan 0.000 0.490 387 K N 0.703 121.127 120.400 0.039 0.000 2.113 387 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 387 K C 1.836 178.452 176.600 0.027 0.000 1.047 387 K CA 1.095 57.396 56.287 0.023 0.000 0.928 387 K CB -0.212 32.278 32.500 -0.016 0.000 0.716 387 K HN 0.378 nan 8.250 nan 0.000 0.446 388 L N 0.652 121.876 121.223 0.001 0.000 2.141 388 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 388 L C 1.086 178.006 176.870 0.083 0.000 1.094 388 L CA 0.726 55.569 54.840 0.005 0.000 0.763 388 L CB -1.191 40.829 42.059 -0.065 0.000 0.908 388 L HN 0.030 nan 8.230 nan 0.000 0.437 389 A N 1.102 124.019 122.820 0.162 0.000 2.496 389 A HA 0.291 4.611 4.320 -0.000 0.000 0.278 389 A C 0.772 178.461 177.584 0.174 0.000 1.137 389 A CA 0.157 52.344 52.037 0.249 0.000 0.805 389 A CB -0.560 18.697 19.000 0.428 0.000 1.077 389 A HN 0.459 nan 8.150 nan 0.000 0.513 390 T N 0.451 115.090 114.554 0.141 0.000 2.952 390 T HA 0.843 5.193 4.350 -0.000 0.000 0.286 390 T C 0.440 175.198 174.700 0.098 0.000 1.024 390 T CA 0.062 62.223 62.100 0.102 0.000 1.029 390 T CB 1.538 70.453 68.868 0.078 0.000 1.094 390 T HN 2.489 nan 8.240 nan 0.000 0.515 391 G N 0.209 109.054 108.800 0.075 0.000 2.655 391 G HA2 0.059 4.019 3.960 -0.000 0.000 0.680 391 G HA3 0.059 4.019 3.960 -0.000 0.000 0.680 391 G C -0.985 173.954 174.900 0.064 0.000 1.302 391 G CA -0.361 44.776 45.100 0.062 0.000 0.872 391 G HN 1.055 nan 8.290 nan 0.000 0.540 392 E N -0.356 119.873 120.200 0.049 0.000 2.187 392 E HA 0.686 5.036 4.350 -0.000 0.000 0.268 392 E C 0.510 177.132 176.600 0.037 0.000 0.896 392 E CA -0.083 56.345 56.400 0.047 0.000 0.766 392 E CB 1.329 31.049 29.700 0.034 0.000 1.142 392 E HN 1.392 nan 8.360 nan 0.000 0.408 393 G N 1.330 110.158 108.800 0.047 0.000 2.731 393 G HA2 0.538 4.498 3.960 -0.000 0.000 0.309 393 G HA3 0.538 4.498 3.960 -0.000 0.000 0.309 393 G C -1.357 173.570 174.900 0.044 0.000 1.273 393 G CA -0.318 44.797 45.100 0.026 0.000 0.798 393 G HN 0.457 nan 8.290 nan 0.000 0.509 394 S N -1.223 114.493 115.700 0.027 0.000 2.560 394 S HA 0.343 4.812 4.470 -0.000 0.000 0.283 394 S C 0.391 175.011 174.600 0.033 0.000 1.141 394 S CA 0.163 58.402 58.200 0.064 0.000 0.902 394 S CB 0.405 63.591 63.200 -0.024 0.000 1.104 394 S HN 1.374 nan 8.310 nan 0.000 0.454 395 W N 5.001 126.319 121.300 0.029 0.000 2.321 395 W HA -0.172 4.488 4.660 -0.001 0.000 0.285 395 W C 0.820 177.375 176.519 0.060 0.000 1.213 395 W CA 1.480 58.865 57.345 0.067 0.000 1.205 395 W CB -1.083 28.426 29.460 0.083 0.000 1.134 395 W HN 0.764 nan 8.180 nan 0.000 0.549 396 K N 0.992 120.882 120.400 -0.850 0.000 2.113 396 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 396 K C 2.341 178.758 176.600 -0.306 0.000 1.047 396 K CA 2.258 58.070 56.287 -0.791 0.000 0.928 396 K CB -0.407 31.670 32.500 -0.704 0.000 0.716 396 K HN 0.008 nan 8.250 nan 0.000 0.446 397 S N 1.103 116.684 115.700 -0.198 0.000 2.382 397 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 397 S C 1.924 176.517 174.600 -0.012 0.000 1.027 397 S CA 1.030 59.171 58.200 -0.100 0.000 0.991 397 S CB -0.199 62.932 63.200 -0.115 0.000 0.823 397 S HN 0.217 nan 8.310 nan 0.000 0.469 398 I N 0.762 121.298 120.570 -0.056 0.000 2.233 398 I HA -0.136 4.034 4.170 -0.000 0.000 0.243 398 I C 2.316 178.576 176.117 0.239 0.000 1.093 398 I CA 0.701 61.993 61.300 -0.013 0.000 1.380 398 I CB -0.351 37.530 38.000 -0.199 0.000 1.067 398 I HN 0.240 nan 8.210 nan 0.000 0.413 399 L N 0.683 122.029 121.223 0.206 0.000 1.990 399 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 399 L C 2.469 179.448 176.870 0.182 0.000 1.072 399 L CA 2.231 57.206 54.840 0.225 0.000 0.755 399 L CB -1.042 41.051 42.059 0.056 0.000 0.889 399 L HN 0.185 nan 8.230 nan 0.000 0.432 400 T N -0.145 114.472 114.554 0.106 0.000 2.597 400 T HA -0.299 4.050 4.350 -0.000 0.000 0.267 400 T C 1.602 176.477 174.700 0.292 0.000 1.053 400 T CA 2.216 64.408 62.100 0.153 0.000 1.165 400 T CB -0.787 68.144 68.868 0.106 0.000 0.863 400 T HN 0.434 nan 8.240 nan 0.000 0.427 401 F N 1.185 121.259 119.950 0.207 0.000 2.065 401 F HA -0.118 4.409 4.527 -0.001 0.000 0.298 401 F C 1.926 177.600 175.800 -0.211 0.000 1.112 401 F CA 1.072 59.023 58.000 -0.082 0.000 1.212 401 F CB -0.834 37.924 39.000 -0.402 0.000 0.975 401 F HN 0.088 nan 8.300 nan 0.000 0.476 402 F N 0.878 120.673 119.950 -0.259 0.000 2.120 402 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 402 F C 2.301 177.933 175.800 -0.278 0.000 1.095 402 F CA 2.108 59.896 58.000 -0.353 0.000 1.249 402 F CB -1.189 37.753 39.000 -0.097 0.000 0.995 402 F HN 0.018 nan 8.300 nan 0.000 0.480 403 N N -1.199 117.541 118.700 0.067 0.000 2.166 403 N HA -0.244 4.495 4.740 -0.000 0.000 0.186 403 N C 1.714 177.186 175.510 -0.063 0.000 1.019 403 N CA 1.137 54.202 53.050 0.025 0.000 0.856 403 N CB -0.679 37.849 38.487 0.069 0.000 0.993 403 N HN 0.336 nan 8.380 nan 0.000 0.426 404 Y N 1.039 121.226 120.300 -0.188 0.000 2.333 404 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 404 Y C 1.360 177.025 175.900 -0.392 0.000 1.144 404 Y CA 1.193 59.165 58.100 -0.213 0.000 1.228 404 Y CB 0.113 38.508 38.460 -0.109 0.000 0.985 404 Y HN 0.064 nan 8.280 nan 0.000 0.542 405 Q N 0.749 120.180 119.800 -0.614 0.000 2.320 405 Q HA 0.035 4.375 4.340 -0.000 0.000 0.201 405 Q C -0.185 175.563 176.000 -0.420 0.000 0.910 405 Q CA 0.268 55.642 55.803 -0.716 0.000 0.946 405 Q CB -0.275 27.748 28.738 -1.193 0.000 1.062 405 Q HN 0.539 nan 8.270 nan 0.000 0.503 406 N N 0.519 119.037 118.700 -0.303 0.000 2.738 406 N HA -0.197 4.542 4.740 -0.000 0.000 0.249 406 N C -0.849 174.600 175.510 -0.101 0.000 1.047 406 N CA 0.740 53.685 53.050 -0.176 0.000 0.707 406 N CB -1.349 37.030 38.487 -0.180 0.000 0.937 406 N HN 0.331 nan 8.380 nan 0.000 0.545 407 I N 0.541 121.087 120.570 -0.041 0.000 2.499 407 I HA 0.139 4.309 4.170 -0.000 0.000 0.288 407 I C 0.270 176.451 176.117 0.107 0.000 1.048 407 I CA -0.643 60.696 61.300 0.064 0.000 1.062 407 I CB 1.922 40.054 38.000 0.221 0.000 1.238 407 I HN -0.087 nan 8.210 nan 0.000 0.426 408 E N 5.111 125.354 120.200 0.071 0.000 2.220 408 E HA -0.003 4.347 4.350 -0.000 0.000 0.272 408 E C 0.845 177.500 176.600 0.093 0.000 1.099 408 E CA -0.288 56.156 56.400 0.073 0.000 0.907 408 E CB 1.199 30.925 29.700 0.045 0.000 1.022 408 E HN 0.439 nan 8.360 nan 0.000 0.428 409 L N 5.580 126.862 121.223 0.099 0.000 2.054 409 L HA -0.296 4.044 4.340 -0.000 0.000 0.220 409 L C 1.850 178.790 176.870 0.117 0.000 1.081 409 L CA 1.833 56.725 54.840 0.086 0.000 0.780 409 L CB -0.488 41.684 42.059 0.187 0.000 0.893 409 L HN 0.803 nan 8.230 nan 0.000 0.438 410 I N -1.338 119.289 120.570 0.094 0.000 2.113 410 I HA -0.437 3.732 4.170 -0.000 0.000 0.242 410 I C 2.191 178.354 176.117 0.076 0.000 1.064 410 I CA 2.260 63.599 61.300 0.064 0.000 1.320 410 I CB -0.380 37.645 38.000 0.043 0.000 1.028 410 I HN 0.401 nan 8.210 nan 0.000 0.406 411 T N 0.980 115.590 114.554 0.093 0.000 2.737 411 T HA -0.270 4.080 4.350 -0.000 0.000 0.269 411 T C 1.499 176.346 174.700 0.245 0.000 1.040 411 T CA 2.075 64.243 62.100 0.114 0.000 1.142 411 T CB -0.509 68.401 68.868 0.069 0.000 0.861 411 T HN 0.506 nan 8.240 nan 0.000 0.456 412 F N 1.221 121.228 119.950 0.095 0.000 2.234 412 F HA 0.186 4.713 4.527 -0.000 0.000 0.296 412 F C 1.855 177.694 175.800 0.066 0.000 1.089 412 F CA 0.283 58.333 58.000 0.084 0.000 1.343 412 F CB -0.423 38.306 39.000 -0.452 0.000 1.040 412 F HN 0.102 nan 8.300 nan 0.000 0.498 413 I N 0.327 120.818 120.570 -0.131 0.000 2.315 413 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 413 I C 2.085 178.131 176.117 -0.119 0.000 1.117 413 I CA 0.971 62.165 61.300 -0.177 0.000 1.404 413 I CB -0.636 37.331 38.000 -0.055 0.000 1.071 413 I HN 0.169 nan 8.210 nan 0.000 0.419 414 N N 1.259 119.939 118.700 -0.033 0.000 2.106 414 N HA -0.119 4.620 4.740 -0.000 0.000 0.188 414 N C 1.970 177.494 175.510 0.024 0.000 1.029 414 N CA 1.673 54.725 53.050 0.003 0.000 0.848 414 N CB -0.198 38.306 38.487 0.028 0.000 1.007 414 N HN 0.335 nan 8.380 nan 0.000 0.423 415 A N 1.339 124.192 122.820 0.055 0.000 1.873 415 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 415 A C 2.238 179.863 177.584 0.068 0.000 1.186 415 A CA 0.915 53.017 52.037 0.109 0.000 0.616 415 A CB -0.774 18.375 19.000 0.249 0.000 0.823 415 A HN 0.235 nan 8.150 nan 0.000 0.442 416 L N 0.168 121.316 121.223 -0.125 0.000 2.042 416 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 416 L C 2.242 179.195 176.870 0.139 0.000 1.076 416 L CA 2.694 57.477 54.840 -0.094 0.000 0.749 416 L CB -0.649 41.141 42.059 -0.449 0.000 0.893 416 L HN 0.491 nan 8.230 nan 0.000 0.432 417 K N -0.893 119.536 120.400 0.049 0.000 1.991 417 K HA -0.220 4.099 4.320 -0.000 0.000 0.212 417 K C 2.055 178.710 176.600 0.092 0.000 1.049 417 K CA 2.125 58.447 56.287 0.059 0.000 0.932 417 K CB -0.294 32.212 32.500 0.011 0.000 0.717 417 K HN 0.285 nan 8.250 nan 0.000 0.441 418 L N -0.043 121.239 121.223 0.099 0.000 2.131 418 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 418 L C 2.106 179.060 176.870 0.139 0.000 1.092 418 L CA 1.496 56.392 54.840 0.093 0.000 0.759 418 L CB -0.764 41.349 42.059 0.090 0.000 0.903 418 L HN 0.429 nan 8.230 nan 0.000 0.435 419 W N 0.231 121.533 121.300 0.003 0.000 2.354 419 W HA -0.204 4.456 4.660 -0.001 0.000 0.315 419 W C 2.269 178.789 176.519 0.002 0.000 1.206 419 W CA 1.570 58.922 57.345 0.012 0.000 1.290 419 W CB -0.238 29.242 29.460 0.032 0.000 1.152 419 W HN 0.027 nan 8.180 nan 0.000 0.489 420 L N 0.593 121.924 121.223 0.180 0.000 2.131 420 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 420 L C 2.144 178.934 176.870 -0.134 0.000 1.092 420 L CA 1.423 56.242 54.840 -0.035 0.000 0.759 420 L CB -0.800 41.342 42.059 0.139 0.000 0.903 420 L HN -0.073 nan 8.230 nan 0.000 0.435 421 K N 0.302 120.659 120.400 -0.072 0.000 2.444 421 K HA 0.104 4.423 4.320 -0.000 0.000 0.193 421 K C 1.036 177.565 176.600 -0.118 0.000 1.024 421 K CA 0.505 56.742 56.287 -0.083 0.000 1.077 421 K CB 0.110 32.586 32.500 -0.039 0.000 0.833 421 K HN 0.358 nan 8.250 nan 0.000 0.517 422 G N 2.629 111.321 108.800 -0.180 0.000 2.390 422 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.299 422 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.299 422 G C -0.027 174.786 174.900 -0.145 0.000 1.002 422 G CA 0.017 44.997 45.100 -0.200 0.000 0.979 422 G HN 0.256 nan 8.290 nan 0.000 0.513 423 I N 1.226 121.740 120.570 -0.094 0.000 2.505 423 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 423 I C -1.482 174.568 176.117 -0.111 0.000 1.104 423 I CA -1.839 59.412 61.300 -0.081 0.000 1.387 423 I CB 0.708 38.691 38.000 -0.028 0.000 1.404 423 I HN -0.054 nan 8.210 nan 0.000 0.528 424 P HA -0.154 nan 4.420 nan 0.000 0.260 424 P C -0.076 177.146 177.300 -0.130 0.000 1.147 424 P CA 0.583 63.490 63.100 -0.322 0.000 0.758 424 P CB 0.176 31.591 31.700 -0.475 0.000 0.744 425 K N 0.982 121.332 120.400 -0.083 0.000 3.500 425 K HA -0.225 4.095 4.320 -0.000 0.000 0.313 425 K C 0.141 176.779 176.600 0.063 0.000 1.338 425 K CA 1.183 57.488 56.287 0.029 0.000 0.963 425 K CB -1.252 31.284 32.500 0.059 0.000 1.267 425 K HN 0.564 nan 8.250 nan 0.000 0.448 426 K N 0.114 120.546 120.400 0.053 0.000 2.734 426 K HA 0.102 4.422 4.320 -0.000 0.000 0.200 426 K C 0.347 177.040 176.600 0.155 0.000 1.120 426 K CA -0.131 56.222 56.287 0.110 0.000 1.067 426 K CB 0.374 32.925 32.500 0.085 0.000 0.771 426 K HN 0.184 nan 8.250 nan 0.000 0.481 427 N N 0.836 119.602 118.700 0.110 0.000 2.235 427 N HA 0.019 4.759 4.740 -0.000 0.000 0.209 427 N C -1.090 174.562 175.510 0.237 0.000 1.122 427 N CA -0.019 53.064 53.050 0.054 0.000 0.845 427 N CB 0.609 39.049 38.487 -0.079 0.000 1.004 427 N HN 0.105 nan 8.380 nan 0.000 0.499 428 C N 1.393 120.906 119.300 0.354 0.000 2.516 428 C HA 0.538 4.998 4.460 -0.000 0.000 0.338 428 C C -0.980 174.188 174.990 0.296 0.000 1.132 428 C CA -0.732 58.504 59.018 0.363 0.000 1.310 428 C CB 0.139 28.013 27.740 0.223 0.000 1.898 428 C HN 0.213 nan 8.230 nan 0.000 0.452 429 L N 5.579 126.941 121.223 0.232 0.000 2.333 429 L HA 0.789 5.129 4.340 -0.000 0.000 0.280 429 L C 0.257 177.185 176.870 0.096 0.000 1.004 429 L CA -0.278 54.599 54.840 0.062 0.000 0.820 429 L CB 1.575 43.539 42.059 -0.159 0.000 1.247 429 L HN 0.781 nan 8.230 nan 0.000 0.416 430 A N 3.200 126.030 122.820 0.017 0.000 2.331 430 A HA 0.788 5.108 4.320 -0.000 0.000 0.320 430 A C -1.131 176.350 177.584 -0.171 0.000 1.138 430 A CA -0.317 51.772 52.037 0.086 0.000 0.790 430 A CB 0.552 19.669 19.000 0.195 0.000 1.206 430 A HN 0.564 nan 8.150 nan 0.000 0.470 431 F N 3.172 123.073 119.950 -0.082 0.000 2.293 431 F HA 0.440 4.967 4.527 -0.000 0.000 0.370 431 F C 0.119 175.816 175.800 -0.172 0.000 1.090 431 F CA -0.170 57.668 58.000 -0.269 0.000 1.133 431 F CB 0.883 39.520 39.000 -0.605 0.000 1.360 431 F HN 0.360 nan 8.300 nan 0.000 0.489 432 I N 2.042 122.614 120.570 0.003 0.000 2.577 432 I HA 0.899 5.069 4.170 -0.000 0.000 0.305 432 I C 0.511 176.670 176.117 0.071 0.000 0.986 432 I CA -0.663 60.662 61.300 0.042 0.000 1.189 432 I CB 1.790 39.797 38.000 0.012 0.000 1.355 432 I HN 0.648 nan 8.210 nan 0.000 0.476 433 G N 3.930 112.777 108.800 0.078 0.000 2.339 433 G HA2 0.260 4.220 3.960 -0.000 0.000 0.302 433 G HA3 0.260 4.220 3.960 -0.000 0.000 0.302 433 G C -3.356 171.595 174.900 0.086 0.000 1.425 433 G CA -0.881 44.281 45.100 0.104 0.000 0.899 433 G HN 0.266 nan 8.290 nan 0.000 0.619 434 P HA 0.251 nan 4.420 nan 0.000 0.269 434 P C -2.063 175.282 177.300 0.075 0.000 1.209 434 P CA -0.723 62.417 63.100 0.066 0.000 0.776 434 P CB 0.253 31.987 31.700 0.056 0.000 0.876 435 P HA -0.197 nan 4.420 nan 0.000 0.267 435 P C -0.157 177.185 177.300 0.070 0.000 1.195 435 P CA 0.638 63.775 63.100 0.061 0.000 0.773 435 P CB 0.163 31.893 31.700 0.049 0.000 0.837 436 N N -0.665 118.077 118.700 0.071 0.000 2.780 436 N HA -0.110 4.630 4.740 -0.000 0.000 0.248 436 N C 0.442 176.019 175.510 0.111 0.000 1.102 436 N CA 1.440 54.536 53.050 0.077 0.000 0.697 436 N CB -2.002 36.525 38.487 0.066 0.000 1.028 436 N HN 0.697 nan 8.380 nan 0.000 0.554 437 T N -4.103 110.541 114.554 0.151 0.000 3.129 437 T HA 0.471 4.820 4.350 -0.000 0.000 0.267 437 T C 1.189 176.097 174.700 0.347 0.000 1.018 437 T CA 0.753 62.988 62.100 0.224 0.000 0.903 437 T CB 0.815 69.833 68.868 0.250 0.000 1.067 437 T HN 0.682 nan 8.240 nan 0.000 0.549 438 G N 1.720 110.653 108.800 0.222 0.000 2.132 438 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.234 438 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.234 438 G C 0.722 175.730 174.900 0.181 0.000 0.989 438 G CA 0.474 45.657 45.100 0.138 0.000 0.676 438 G HN 0.559 nan 8.290 nan 0.000 0.522 439 K N 0.479 120.971 120.400 0.153 0.000 1.967 439 K HA 0.028 4.347 4.320 -0.000 0.000 0.212 439 K C 2.696 179.192 176.600 -0.174 0.000 1.044 439 K CA 1.632 57.864 56.287 -0.092 0.000 0.942 439 K CB -0.395 32.055 32.500 -0.083 0.000 0.726 439 K HN 0.257 nan 8.250 nan 0.000 0.440 440 S N 1.212 116.853 115.700 -0.098 0.000 2.420 440 S HA -0.193 4.277 4.470 -0.000 0.000 0.237 440 S C 1.697 176.232 174.600 -0.108 0.000 1.023 440 S CA 1.171 59.314 58.200 -0.095 0.000 0.991 440 S CB -0.214 62.959 63.200 -0.044 0.000 0.792 440 S HN 0.279 nan 8.310 nan 0.000 0.488 441 M N 1.829 121.359 119.600 -0.116 0.000 2.200 441 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 441 M C 2.116 178.308 176.300 -0.179 0.000 1.074 441 M CA 1.783 56.991 55.300 -0.153 0.000 1.098 441 M CB -1.193 31.270 32.600 -0.228 0.000 1.268 441 M HN 0.375 nan 8.290 nan 0.000 0.432 442 L N 0.964 122.033 121.223 -0.255 0.000 1.970 442 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 442 L C 2.636 179.409 176.870 -0.162 0.000 1.071 442 L CA 2.323 57.033 54.840 -0.216 0.000 0.751 442 L CB -1.235 40.680 42.059 -0.239 0.000 0.889 442 L HN 0.581 nan 8.230 nan 0.000 0.432 443 C N -0.148 118.937 119.300 -0.358 0.000 2.398 443 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 443 C C 2.513 177.416 174.990 -0.145 0.000 1.222 443 C CA 1.432 60.236 59.018 -0.356 0.000 1.746 443 C CB -1.861 25.628 27.740 -0.419 0.000 2.039 443 C HN 0.677 nan 8.230 nan 0.000 0.470 444 N N 1.037 119.688 118.700 -0.082 0.000 2.188 444 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 444 N C 1.986 177.541 175.510 0.075 0.000 1.018 444 N CA 1.776 54.828 53.050 0.002 0.000 0.858 444 N CB -0.136 38.355 38.487 0.007 0.000 0.989 444 N HN 0.692 nan 8.380 nan 0.000 0.426 445 S N 0.314 116.066 115.700 0.087 0.000 2.368 445 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 445 S C 1.889 176.618 174.600 0.215 0.000 1.029 445 S CA 0.633 58.956 58.200 0.204 0.000 0.988 445 S CB -0.598 62.762 63.200 0.266 0.000 0.838 445 S HN 0.248 nan 8.310 nan 0.000 0.462 446 L N 1.477 122.714 121.223 0.022 0.000 2.046 446 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 446 L C 2.230 179.017 176.870 -0.138 0.000 1.077 446 L CA 1.489 56.019 54.840 -0.516 0.000 0.747 446 L CB -0.782 40.904 42.059 -0.622 0.000 0.896 446 L HN 0.247 nan 8.230 nan 0.000 0.432 447 I N -0.504 120.058 120.570 -0.014 0.000 2.179 447 I HA -0.294 3.875 4.170 -0.000 0.000 0.242 447 I C 2.603 178.771 176.117 0.085 0.000 1.088 447 I CA 1.587 62.921 61.300 0.056 0.000 1.357 447 I CB -1.346 36.685 38.000 0.052 0.000 1.051 447 I HN 0.513 nan 8.210 nan 0.000 0.409 448 H N 0.798 119.895 119.070 0.046 0.000 2.290 448 H HA -0.283 4.273 4.556 -0.000 0.000 0.298 448 H C 2.271 177.648 175.328 0.082 0.000 1.087 448 H CA 2.273 58.361 56.048 0.067 0.000 1.291 448 H CB -0.640 29.178 29.762 0.094 0.000 1.369 448 H HN 0.243 nan 8.280 nan 0.000 0.492 449 F N 1.577 121.656 119.950 0.214 0.000 2.043 449 F HA -0.232 4.295 4.527 -0.001 0.000 0.297 449 F C 2.513 178.325 175.800 0.020 0.000 1.121 449 F CA 1.671 59.761 58.000 0.149 0.000 1.199 449 F CB -0.914 38.137 39.000 0.086 0.000 0.968 449 F HN 0.127 nan 8.300 nan 0.000 0.478 450 L N 0.338 121.447 121.223 -0.191 0.000 2.450 450 L HA 0.020 4.360 4.340 -0.000 0.000 0.224 450 L C 1.651 178.469 176.870 -0.087 0.000 1.149 450 L CA 0.793 55.503 54.840 -0.216 0.000 0.816 450 L CB -1.472 40.621 42.059 0.057 0.000 0.932 450 L HN 0.558 nan 8.230 nan 0.000 0.449 451 G N 0.304 109.027 108.800 -0.128 0.000 2.246 451 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.273 451 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.273 451 G C 0.408 175.299 174.900 -0.014 0.000 1.055 451 G CA -0.002 45.038 45.100 -0.100 0.000 0.851 451 G HN 0.538 nan 8.290 nan 0.000 0.500 452 G N -0.565 108.228 108.800 -0.011 0.000 2.477 452 G HA2 0.782 4.741 3.960 -0.000 0.000 0.304 452 G HA3 0.782 4.741 3.960 -0.000 0.000 0.304 452 G C 0.378 175.272 174.900 -0.011 0.000 1.175 452 G CA 0.583 45.682 45.100 -0.002 0.000 0.907 452 G HN 1.584 nan 8.290 nan 0.000 0.509 453 S N -0.950 114.744 115.700 -0.011 0.000 2.608 453 S HA 0.656 5.126 4.470 -0.000 0.000 0.291 453 S C -0.363 174.249 174.600 0.018 0.000 1.146 453 S CA -0.705 57.493 58.200 -0.004 0.000 1.043 453 S CB 1.848 65.038 63.200 -0.017 0.000 1.037 453 S HN 0.489 nan 8.310 nan 0.000 0.520 454 V N 2.726 122.659 119.914 0.032 0.000 2.539 454 V HA 0.430 4.550 4.120 -0.000 0.000 0.292 454 V C -0.220 175.921 176.094 0.080 0.000 1.045 454 V CA -0.772 61.563 62.300 0.058 0.000 0.945 454 V CB 1.141 33.001 31.823 0.062 0.000 0.993 454 V HN 0.820 nan 8.190 nan 0.000 0.464 455 L N 3.290 124.585 121.223 0.121 0.000 2.307 455 L HA 0.525 4.864 4.340 -0.000 0.000 0.284 455 L C 0.015 177.097 176.870 0.352 0.000 1.023 455 L CA -0.198 54.763 54.840 0.201 0.000 0.810 455 L CB 1.827 43.961 42.059 0.124 0.000 1.231 455 L HN 0.535 nan 8.230 nan 0.000 0.423 456 S N 2.169 118.117 115.700 0.413 0.000 2.448 456 S HA 0.228 4.698 4.470 -0.000 0.000 0.320 456 S C 0.456 175.255 174.600 0.332 0.000 1.071 456 S CA -0.511 57.883 58.200 0.323 0.000 1.113 456 S CB 0.730 64.044 63.200 0.190 0.000 0.972 456 S HN 0.508 nan 8.310 nan 0.000 0.465 457 F N 3.460 123.404 119.950 -0.010 0.000 2.641 457 F HA 0.003 4.530 4.527 -0.001 0.000 0.298 457 F C 2.008 177.640 175.800 -0.281 0.000 1.146 457 F CA 0.334 58.052 58.000 -0.470 0.000 1.464 457 F CB -0.328 38.420 39.000 -0.420 0.000 1.101 457 F HN 0.717 nan 8.300 nan 0.000 0.585 458 A N -0.146 122.625 122.820 -0.081 0.000 2.125 458 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 458 A C 1.550 179.033 177.584 -0.168 0.000 1.156 458 A CA 1.636 53.620 52.037 -0.088 0.000 0.671 458 A CB -0.484 18.514 19.000 -0.003 0.000 0.794 458 A HN 0.477 nan 8.150 nan 0.000 0.459 459 N N -0.635 117.934 118.700 -0.218 0.000 2.197 459 N HA -0.004 4.736 4.740 -0.000 0.000 0.228 459 N C 0.789 175.998 175.510 -0.502 0.000 1.212 459 N CA 0.258 53.175 53.050 -0.222 0.000 0.883 459 N CB -0.158 38.338 38.487 0.014 0.000 1.107 459 N HN 0.804 nan 8.380 nan 0.000 0.519 460 H N 0.981 119.333 119.070 -1.197 0.000 2.566 460 H HA 0.078 4.634 4.556 -0.001 0.000 0.285 460 H C 0.828 175.547 175.328 -1.016 0.000 1.041 460 H CA 0.618 55.449 56.048 -2.028 0.000 1.207 460 H CB 0.228 28.231 29.762 -2.931 0.000 1.353 460 H HN 0.050 nan 8.280 nan 0.000 0.604 461 K N 0.668 120.419 120.400 -1.081 0.000 2.103 461 K HA -0.019 4.300 4.320 -0.000 0.000 0.204 461 K C 0.936 177.317 176.600 -0.365 0.000 1.052 461 K CA 0.473 56.333 56.287 -0.712 0.000 0.945 461 K CB 0.173 32.359 32.500 -0.523 0.000 0.722 461 K HN 0.128 nan 8.250 nan 0.000 0.443 462 S N 0.610 116.168 115.700 -0.237 0.000 2.480 462 S HA 0.077 4.547 4.470 -0.000 0.000 0.286 462 S C 1.024 175.733 174.600 0.181 0.000 1.180 462 S CA -0.716 57.422 58.200 -0.103 0.000 1.075 462 S CB 0.544 63.726 63.200 -0.030 0.000 0.996 462 S HN 0.428 nan 8.310 nan 0.000 0.487 463 H N 3.091 122.108 119.070 -0.088 0.000 2.543 463 H HA -0.002 4.554 4.556 -0.000 0.000 0.286 463 H C 0.441 175.837 175.328 0.113 0.000 1.037 463 H CA 0.681 56.772 56.048 0.071 0.000 1.250 463 H CB -0.266 29.434 29.762 -0.104 0.000 1.373 463 H HN 0.585 nan 8.280 nan 0.000 0.580 464 F N 1.604 121.727 119.950 0.288 0.000 2.771 464 F HA -0.061 4.467 4.527 0.000 0.000 0.299 464 F C 1.480 177.337 175.800 0.095 0.000 1.177 464 F CA -0.700 57.328 58.000 0.047 0.000 1.450 464 F CB -0.657 38.387 39.000 0.074 0.000 1.114 464 F HN 0.576 nan 8.300 nan 0.000 0.587 465 W N 0.480 121.876 121.300 0.160 0.000 3.430 465 W HA 0.376 5.036 4.660 0.000 0.000 0.383 465 W C -0.577 175.997 176.519 0.092 0.000 1.129 465 W CA 0.024 57.424 57.345 0.092 0.000 1.805 465 W CB -0.813 28.660 29.460 0.022 0.000 0.966 465 W HN 0.153 nan 8.180 nan 0.000 0.797 466 L N 0.766 121.807 121.223 -0.302 0.000 3.888 466 L HA 0.192 4.531 4.340 -0.000 0.000 0.369 466 L C 2.193 178.956 176.870 -0.178 0.000 1.200 466 L CA 0.460 55.050 54.840 -0.416 0.000 1.268 466 L CB -0.665 41.094 42.059 -0.499 0.000 1.573 466 L HN -0.094 nan 8.230 nan 0.000 0.632 467 A N 0.562 123.337 122.820 -0.077 0.000 2.093 467 A HA -0.213 4.106 4.320 -0.000 0.000 0.222 467 A C 2.294 179.833 177.584 -0.074 0.000 1.162 467 A CA 2.387 54.388 52.037 -0.060 0.000 0.655 467 A CB -0.378 18.593 19.000 -0.050 0.000 0.805 467 A HN 0.444 nan 8.150 nan 0.000 0.461 468 S N 0.358 116.011 115.700 -0.078 0.000 2.356 468 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 468 S C 1.676 176.227 174.600 -0.082 0.000 1.032 468 S CA 1.442 59.600 58.200 -0.071 0.000 1.005 468 S CB -0.617 62.545 63.200 -0.064 0.000 0.867 468 S HN 0.570 nan 8.310 nan 0.000 0.449 469 L N 1.139 122.301 121.223 -0.101 0.000 2.357 469 L HA -0.155 4.185 4.340 -0.000 0.000 0.220 469 L C 2.249 179.069 176.870 -0.083 0.000 1.123 469 L CA 0.951 55.734 54.840 -0.094 0.000 0.782 469 L CB -0.735 41.264 42.059 -0.100 0.000 0.910 469 L HN 0.357 nan 8.230 nan 0.000 0.442 470 A N -1.604 121.171 122.820 -0.075 0.000 2.337 470 A HA 0.031 4.350 4.320 -0.000 0.000 0.227 470 A C 0.972 178.519 177.584 -0.062 0.000 1.259 470 A CA 0.557 52.556 52.037 -0.063 0.000 0.870 470 A CB -0.164 18.804 19.000 -0.054 0.000 0.927 470 A HN 0.315 nan 8.150 nan 0.000 0.497 471 D N -1.550 118.806 120.400 -0.073 0.000 3.118 471 D HA 0.098 4.738 4.640 -0.000 0.000 0.222 471 D C 1.141 177.379 176.300 -0.102 0.000 1.470 471 D CA 1.356 55.314 54.000 -0.071 0.000 1.347 471 D CB -0.203 40.563 40.800 -0.057 0.000 1.221 471 D HN 0.319 nan 8.370 nan 0.000 0.326 472 T N -0.569 113.922 114.554 -0.105 0.000 2.795 472 T HA 0.126 4.476 4.350 -0.000 0.000 0.314 472 T C 0.898 175.468 174.700 -0.216 0.000 1.069 472 T CA -0.128 61.888 62.100 -0.140 0.000 1.071 472 T CB 0.823 69.632 68.868 -0.098 0.000 0.988 472 T HN -0.108 nan 8.240 nan 0.000 0.543 473 R N 0.683 120.992 120.500 -0.318 0.000 2.334 473 R HA 0.532 4.871 4.340 -0.000 0.000 0.216 473 R C 0.325 176.439 176.300 -0.310 0.000 0.905 473 R CA 0.239 56.090 56.100 -0.415 0.000 1.064 473 R CB -0.331 29.495 30.300 -0.789 0.000 1.046 473 R HN 0.862 nan 8.270 nan 0.000 0.508 474 A N 0.242 122.950 122.820 -0.187 0.000 2.530 474 A HA 0.685 5.004 4.320 -0.000 0.000 0.297 474 A C -1.374 176.208 177.584 -0.004 0.000 1.059 474 A CA -0.372 51.607 52.037 -0.096 0.000 0.782 474 A CB 1.084 20.077 19.000 -0.011 0.000 1.301 474 A HN 0.131 nan 8.150 nan 0.000 0.394 475 A N 2.104 124.943 122.820 0.030 0.000 2.354 475 A HA 0.915 5.234 4.320 -0.000 0.000 0.321 475 A C -0.902 176.740 177.584 0.096 0.000 1.125 475 A CA -0.644 51.420 52.037 0.044 0.000 0.799 475 A CB 1.417 20.424 19.000 0.011 0.000 1.293 475 A HN 1.888 nan 8.150 nan 0.000 0.452 476 L N 2.099 123.367 121.223 0.074 0.000 2.438 476 L HA 0.617 4.957 4.340 -0.000 0.000 0.270 476 L C -1.731 175.177 176.870 0.064 0.000 0.972 476 L CA -0.441 54.438 54.840 0.066 0.000 0.831 476 L CB 1.578 43.662 42.059 0.043 0.000 1.273 476 L HN 0.418 nan 8.230 nan 0.000 0.405 477 V N 4.472 124.413 119.914 0.044 0.000 2.318 477 V HA 0.230 4.350 4.120 -0.000 0.000 0.271 477 V C -0.303 175.778 176.094 -0.022 0.000 1.030 477 V CA -0.436 61.898 62.300 0.056 0.000 0.844 477 V CB 1.349 33.194 31.823 0.037 0.000 1.015 477 V HN 0.726 nan 8.190 nan 0.000 0.460 478 D N 4.212 124.618 120.400 0.010 0.000 2.249 478 D HA 0.221 4.861 4.640 -0.000 0.000 0.246 478 D C 0.118 176.403 176.300 -0.025 0.000 1.114 478 D CA 0.229 54.221 54.000 -0.014 0.000 0.854 478 D CB 0.560 41.363 40.800 0.005 0.000 1.132 478 D HN 0.606 nan 8.370 nan 0.000 0.461 479 D N 2.282 122.656 120.400 -0.043 0.000 3.437 479 D HA -0.164 4.476 4.640 -0.000 0.000 0.243 479 D C -1.105 175.134 176.300 -0.102 0.000 1.104 479 D CA 0.480 54.456 54.000 -0.041 0.000 1.009 479 D CB -0.543 40.252 40.800 -0.008 0.000 0.937 479 D HN 0.462 nan 8.370 nan 0.000 0.417 480 A N 2.222 124.925 122.820 -0.194 0.000 2.362 480 A HA 0.567 4.887 4.320 -0.000 0.000 0.276 480 A C 1.022 178.465 177.584 -0.235 0.000 1.153 480 A CA 0.397 52.186 52.037 -0.414 0.000 0.813 480 A CB 0.879 19.291 19.000 -0.980 0.000 1.081 480 A HN 0.427 nan 8.150 nan 0.000 0.507 481 T N -0.424 113.989 114.554 -0.236 0.000 2.880 481 T HA 0.322 4.672 4.350 -0.000 0.000 0.279 481 T C 1.055 175.761 174.700 0.009 0.000 0.990 481 T CA -0.204 61.858 62.100 -0.063 0.000 0.938 481 T CB 0.318 69.190 68.868 0.006 0.000 1.206 481 T HN 0.591 nan 8.240 nan 0.000 0.573 482 H N 0.107 119.281 119.070 0.174 0.000 2.353 482 H HA 0.014 4.571 4.556 0.001 0.000 0.300 482 H C 2.533 177.984 175.328 0.205 0.000 1.090 482 H CA 1.894 58.103 56.048 0.270 0.000 1.327 482 H CB -0.683 29.233 29.762 0.257 0.000 1.383 482 H HN 0.781 nan 8.280 nan 0.000 0.508 483 A N 0.058 123.030 122.820 0.252 0.000 1.972 483 A HA -0.178 4.141 4.320 -0.000 0.000 0.219 483 A C 2.816 180.421 177.584 0.035 0.000 1.169 483 A CA 1.429 53.603 52.037 0.227 0.000 0.635 483 A CB -1.173 17.996 19.000 0.282 0.000 0.810 483 A HN 0.533 nan 8.150 nan 0.000 0.446 484 C N -1.970 117.033 119.300 -0.496 0.000 2.489 484 C HA -0.075 4.385 4.460 -0.000 0.000 0.279 484 C C 2.370 177.219 174.990 -0.235 0.000 1.266 484 C CA 0.928 59.200 59.018 -1.244 0.000 1.707 484 C CB -1.606 25.258 27.740 -1.459 0.000 2.059 484 C HN 0.782 nan 8.230 nan 0.000 0.481 485 W N 0.728 121.950 121.300 -0.131 0.000 2.364 485 W HA -0.119 4.540 4.660 -0.001 0.000 0.281 485 W C 2.776 179.274 176.519 -0.034 0.000 1.219 485 W CA 1.469 58.715 57.345 -0.165 0.000 1.220 485 W CB -0.333 28.736 29.460 -0.652 0.000 1.127 485 W HN 0.357 nan 8.180 nan 0.000 0.556 486 R N -0.595 120.105 120.500 0.333 0.000 2.062 486 R HA -0.221 4.119 4.340 -0.000 0.000 0.229 486 R C 2.188 178.655 176.300 0.279 0.000 1.128 486 R CA 1.668 57.992 56.100 0.374 0.000 0.960 486 R CB -1.033 29.481 30.300 0.356 0.000 0.855 486 R HN 0.252 nan 8.270 nan 0.000 0.432 487 Y N 0.211 120.607 120.300 0.160 0.000 2.165 487 Y HA -0.241 4.308 4.550 -0.001 0.000 0.286 487 Y C 1.573 177.524 175.900 0.086 0.000 1.155 487 Y CA 1.905 60.096 58.100 0.150 0.000 1.164 487 Y CB -0.247 38.391 38.460 0.297 0.000 0.978 487 Y HN 0.037 nan 8.280 nan 0.000 0.513 488 F N 0.406 120.551 119.950 0.323 0.000 2.113 488 F HA -0.217 4.309 4.527 -0.001 0.000 0.297 488 F C 2.641 178.547 175.800 0.177 0.000 1.103 488 F CA 2.076 60.228 58.000 0.252 0.000 1.248 488 F CB -0.801 38.316 39.000 0.195 0.000 0.999 488 F HN 0.152 nan 8.300 nan 0.000 0.475 489 D N -0.606 120.013 120.400 0.365 0.000 2.178 489 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 489 D C 1.785 178.160 176.300 0.125 0.000 0.980 489 D CA 1.750 55.916 54.000 0.277 0.000 0.842 489 D CB 0.014 41.018 40.800 0.340 0.000 0.948 489 D HN 0.251 nan 8.370 nan 0.000 0.472 490 T N -1.287 113.245 114.554 -0.037 0.000 2.939 490 T HA 0.006 4.356 4.350 -0.000 0.000 0.254 490 T C 1.433 175.935 174.700 -0.330 0.000 1.041 490 T CA 0.803 62.724 62.100 -0.299 0.000 1.142 490 T CB -0.095 68.358 68.868 -0.692 0.000 0.874 490 T HN 0.304 nan 8.240 nan 0.000 0.452 491 Y N -0.543 119.665 120.300 -0.153 0.000 2.609 491 Y HA 0.349 4.899 4.550 -0.000 0.000 0.281 491 Y C 1.049 176.898 175.900 -0.085 0.000 1.132 491 Y CA -0.433 57.549 58.100 -0.196 0.000 1.264 491 Y CB 0.354 38.531 38.460 -0.471 0.000 1.325 491 Y HN -0.029 nan 8.280 nan 0.000 0.514 492 L N 1.338 122.626 121.223 0.109 0.000 2.779 492 L HA 0.147 4.487 4.340 -0.000 0.000 0.239 492 L C 1.559 178.571 176.870 0.237 0.000 1.245 492 L CA 0.512 55.456 54.840 0.173 0.000 1.064 492 L CB -0.934 41.231 42.059 0.177 0.000 1.350 492 L HN 0.133 nan 8.230 nan 0.000 0.455 493 R N -0.298 120.316 120.500 0.190 0.000 2.070 493 R HA -0.162 4.177 4.340 -0.000 0.000 0.233 493 R C 1.790 178.208 176.300 0.196 0.000 1.137 493 R CA 1.775 57.991 56.100 0.193 0.000 0.945 493 R CB -0.281 30.099 30.300 0.134 0.000 0.845 493 R HN 0.553 nan 8.270 nan 0.000 0.430 494 N N 0.298 119.100 118.700 0.169 0.000 2.021 494 N HA -0.244 4.495 4.740 -0.000 0.000 0.198 494 N C 1.894 177.525 175.510 0.203 0.000 1.041 494 N CA 1.327 54.494 53.050 0.195 0.000 0.862 494 N CB -0.215 38.352 38.487 0.133 0.000 1.048 494 N HN 0.245 nan 8.380 nan 0.000 0.427 495 A N 1.418 124.337 122.820 0.165 0.000 1.908 495 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 495 A C 2.176 179.849 177.584 0.148 0.000 1.181 495 A CA 1.136 53.257 52.037 0.140 0.000 0.627 495 A CB -0.779 18.303 19.000 0.138 0.000 0.818 495 A HN 0.210 nan 8.150 nan 0.000 0.445 496 L N -0.508 120.841 121.223 0.209 0.000 2.191 496 L HA -0.170 4.169 4.340 -0.000 0.000 0.212 496 L C 1.778 178.722 176.870 0.123 0.000 1.103 496 L CA 1.165 56.121 54.840 0.194 0.000 0.769 496 L CB -0.630 41.579 42.059 0.251 0.000 0.908 496 L HN 0.336 nan 8.230 nan 0.000 0.438 497 D N 0.320 120.790 120.400 0.117 0.000 2.178 497 D HA -0.060 4.579 4.640 -0.000 0.000 0.202 497 D C 1.592 177.791 176.300 -0.168 0.000 0.974 497 D CA 1.365 55.378 54.000 0.021 0.000 0.841 497 D CB 0.060 40.962 40.800 0.170 0.000 0.953 497 D HN 0.397 nan 8.370 nan 0.000 0.478 498 G N 0.071 108.813 108.800 -0.098 0.000 2.165 498 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.226 498 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.226 498 G C -0.259 174.511 174.900 -0.216 0.000 1.035 498 G CA -0.208 44.795 45.100 -0.162 0.000 0.744 498 G HN 0.203 nan 8.290 nan 0.000 0.501 499 Y N 0.442 120.746 120.300 0.005 0.000 2.519 499 Y HA 0.616 5.165 4.550 -0.001 0.000 0.324 499 Y C -1.514 174.382 175.900 -0.007 0.000 1.214 499 Y CA -2.210 55.891 58.100 0.001 0.000 1.260 499 Y CB 1.131 39.598 38.460 0.011 0.000 1.311 499 Y HN 0.031 nan 8.280 nan 0.000 0.505 500 P HA 0.195 nan 4.420 nan 0.000 0.271 500 P C -1.060 176.287 177.300 0.078 0.000 1.218 500 P CA 0.057 63.211 63.100 0.089 0.000 0.780 500 P CB 1.395 33.133 31.700 0.064 0.000 0.901 501 V N -1.127 118.812 119.914 0.043 0.000 3.159 501 V HA 0.667 4.787 4.120 -0.000 0.000 0.308 501 V C -0.423 175.677 176.094 0.011 0.000 1.190 501 V CA -0.999 61.321 62.300 0.032 0.000 1.037 501 V CB 1.640 33.485 31.823 0.035 0.000 1.060 501 V HN 0.567 nan 8.190 nan 0.000 0.437 502 S N 1.925 117.629 115.700 0.007 0.000 2.554 502 S HA 0.793 5.263 4.470 -0.000 0.000 0.278 502 S C -0.670 173.922 174.600 -0.014 0.000 1.242 502 S CA -0.619 57.580 58.200 -0.002 0.000 1.051 502 S CB 0.538 63.740 63.200 0.003 0.000 0.986 502 S HN 0.674 nan 8.310 nan 0.000 0.502 503 I N 4.006 124.561 120.570 -0.024 0.000 2.468 503 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 503 I C -0.215 175.876 176.117 -0.043 0.000 1.039 503 I CA -0.706 60.569 61.300 -0.042 0.000 1.074 503 I CB 1.687 39.657 38.000 -0.050 0.000 1.228 503 I HN 0.645 nan 8.210 nan 0.000 0.436 504 D N 6.420 126.782 120.400 -0.064 0.000 2.313 504 D HA 0.430 5.070 4.640 -0.000 0.000 0.247 504 D C -0.385 175.902 176.300 -0.022 0.000 1.094 504 D CA -0.138 53.838 54.000 -0.040 0.000 0.925 504 D CB 1.302 42.022 40.800 -0.134 0.000 1.188 504 D HN 0.421 nan 8.370 nan 0.000 0.430 505 R N 2.193 122.636 120.500 -0.095 0.000 2.538 505 R HA 0.263 4.602 4.340 -0.000 0.000 0.292 505 R C -0.218 175.768 176.300 -0.523 0.000 1.008 505 R CA -0.857 55.068 56.100 -0.292 0.000 0.896 505 R CB 1.962 32.163 30.300 -0.166 0.000 1.187 505 R HN 0.242 nan 8.270 nan 0.000 0.440 506 K N 2.783 122.532 120.400 -1.085 0.000 2.569 506 K HA -0.163 4.157 4.320 -0.000 0.000 0.280 506 K C 0.301 176.740 176.600 -0.267 0.000 0.984 506 K CA 0.593 56.328 56.287 -0.919 0.000 1.064 506 K CB 0.057 32.129 32.500 -0.714 0.000 0.866 506 K HN 0.726 nan 8.250 nan 0.000 0.492 507 H N -0.604 118.353 119.070 -0.189 0.000 4.791 507 H HA -0.262 4.294 4.556 -0.000 0.000 0.127 507 H C 0.495 175.779 175.328 -0.073 0.000 0.702 507 H CA 2.113 58.107 56.048 -0.090 0.000 1.218 507 H CB -0.493 29.218 29.762 -0.085 0.000 0.807 507 H HN 0.593 nan 8.280 nan 0.000 0.487 508 K N 0.751 121.150 120.400 -0.002 0.000 2.976 508 K HA 0.648 4.968 4.320 -0.000 0.000 0.335 508 K C 0.418 177.014 176.600 -0.007 0.000 0.990 508 K CA 0.262 56.545 56.287 -0.007 0.000 1.231 508 K CB 0.585 33.061 32.500 -0.040 0.000 1.331 508 K HN 0.161 nan 8.250 nan 0.000 0.556 509 A N 0.046 122.862 122.820 -0.006 0.000 2.422 509 A HA 0.601 4.921 4.320 -0.000 0.000 0.302 509 A C -0.979 176.604 177.584 -0.003 0.000 1.041 509 A CA -0.742 51.297 52.037 0.004 0.000 0.708 509 A CB 1.357 20.364 19.000 0.013 0.000 1.257 509 A HN 0.611 nan 8.150 nan 0.000 0.414 510 A N 0.969 123.792 122.820 0.004 0.000 2.616 510 A HA 0.390 4.710 4.320 -0.000 0.000 0.234 510 A C 0.099 177.679 177.584 -0.005 0.000 1.024 510 A CA 0.594 52.630 52.037 -0.002 0.000 0.758 510 A CB -0.238 18.766 19.000 0.007 0.000 0.939 510 A HN 1.459 nan 8.150 nan 0.000 0.510 511 V N 3.616 123.522 119.914 -0.013 0.000 2.448 511 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 511 V C 0.276 176.363 176.094 -0.012 0.000 1.025 511 V CA -0.377 61.916 62.300 -0.011 0.000 0.859 511 V CB 1.578 33.391 31.823 -0.017 0.000 0.988 511 V HN 0.982 nan 8.190 nan 0.000 0.431 512 Q N 4.587 124.383 119.800 -0.006 0.000 2.421 512 Q HA 0.512 4.852 4.340 -0.000 0.000 0.242 512 Q C -1.019 174.977 176.000 -0.006 0.000 1.024 512 Q CA -0.219 55.582 55.803 -0.004 0.000 0.891 512 Q CB 1.002 29.740 28.738 0.001 0.000 1.222 512 Q HN 0.688 nan 8.270 nan 0.000 0.483 513 I N 2.039 122.603 120.570 -0.010 0.000 3.445 513 I HA 0.424 4.594 4.170 -0.000 0.000 0.303 513 I C -1.340 174.770 176.117 -0.012 0.000 1.129 513 I CA -1.329 59.961 61.300 -0.018 0.000 0.989 513 I CB 2.045 40.025 38.000 -0.034 0.000 1.314 513 I HN 0.498 nan 8.210 nan 0.000 0.488 514 K N 2.435 122.819 120.400 -0.027 0.000 2.248 514 K HA 0.683 5.002 4.320 -0.000 0.000 0.281 514 K C -0.735 175.835 176.600 -0.051 0.000 1.054 514 K CA -0.559 55.712 56.287 -0.026 0.000 0.903 514 K CB 0.883 33.357 32.500 -0.043 0.000 1.077 514 K HN 0.720 nan 8.250 nan 0.000 0.474 515 A N 6.957 129.759 122.820 -0.030 0.000 2.545 515 A HA 0.175 4.494 4.320 -0.000 0.000 0.253 515 A C -2.062 175.466 177.584 -0.093 0.000 1.074 515 A CA -0.962 51.051 52.037 -0.041 0.000 0.760 515 A CB -0.446 18.557 19.000 0.005 0.000 1.005 515 A HN 0.623 nan 8.150 nan 0.000 0.506 516 P HA 0.241 nan 4.420 nan 0.000 0.274 516 P C -2.762 174.401 177.300 -0.229 0.000 1.260 516 P CA -1.616 61.363 63.100 -0.202 0.000 0.793 516 P CB -0.479 31.101 31.700 -0.200 0.000 1.048 517 P HA 0.182 nan 4.420 nan 0.000 0.268 517 P C -0.411 176.842 177.300 -0.078 0.000 1.204 517 P CA 0.642 63.393 63.100 -0.582 0.000 0.768 517 P CB 0.289 30.937 31.700 -1.753 0.000 0.842 518 L N 3.559 124.926 121.223 0.240 0.000 2.334 518 L HA 0.495 4.835 4.340 -0.000 0.000 0.276 518 L C -0.228 176.907 176.870 0.443 0.000 1.014 518 L CA -0.785 54.236 54.840 0.302 0.000 0.815 518 L CB 1.184 43.345 42.059 0.170 0.000 1.268 518 L HN 0.192 nan 8.230 nan 0.000 0.428 519 L N 3.558 124.944 121.223 0.272 0.000 2.346 519 L HA 0.683 5.023 4.340 -0.000 0.000 0.276 519 L C -1.164 175.743 176.870 0.062 0.000 1.006 519 L CA -0.769 54.171 54.840 0.167 0.000 0.817 519 L CB 2.281 44.389 42.059 0.083 0.000 1.272 519 L HN 0.275 nan 8.230 nan 0.000 0.421 520 V N 0.869 120.832 119.914 0.082 0.000 2.623 520 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 520 V C -0.155 175.993 176.094 0.089 0.000 1.054 520 V CA -0.678 61.614 62.300 -0.013 0.000 0.882 520 V CB 2.137 33.867 31.823 -0.155 0.000 1.002 520 V HN 0.834 nan 8.190 nan 0.000 0.424 521 T N 0.440 115.002 114.554 0.013 0.000 2.797 521 T HA 0.823 5.173 4.350 -0.000 0.000 0.279 521 T C -0.375 174.354 174.700 0.048 0.000 0.991 521 T CA -0.678 61.445 62.100 0.039 0.000 0.979 521 T CB 1.721 70.571 68.868 -0.030 0.000 0.943 521 T HN 0.788 nan 8.240 nan 0.000 0.444 522 S N 1.161 116.926 115.700 0.108 0.000 2.537 522 S HA 0.365 4.835 4.470 -0.000 0.000 0.271 522 S C 0.208 174.872 174.600 0.108 0.000 1.148 522 S CA -0.904 57.385 58.200 0.148 0.000 0.868 522 S CB 1.162 64.609 63.200 0.412 0.000 1.115 522 S HN 0.811 nan 8.310 nan 0.000 0.461 523 N N 1.805 120.552 118.700 0.079 0.000 2.463 523 N HA 0.172 4.912 4.740 -0.000 0.000 0.181 523 N C -0.073 175.454 175.510 0.030 0.000 1.078 523 N CA 0.479 53.560 53.050 0.052 0.000 0.902 523 N CB 0.168 38.682 38.487 0.044 0.000 0.970 523 N HN 0.486 nan 8.380 nan 0.000 0.451 524 I N 1.069 121.653 120.570 0.024 0.000 2.353 524 I HA 0.038 4.208 4.170 -0.000 0.000 0.293 524 I C -0.165 175.869 176.117 -0.139 0.000 0.992 524 I CA -0.532 60.724 61.300 -0.073 0.000 1.268 524 I CB 1.210 39.087 38.000 -0.204 0.000 1.387 524 I HN -0.113 nan 8.210 nan 0.000 0.478 525 D N 6.442 126.762 120.400 -0.133 0.000 2.524 525 D HA 0.107 4.746 4.640 -0.000 0.000 0.222 525 D C 1.202 177.353 176.300 -0.247 0.000 1.142 525 D CA -0.418 53.479 54.000 -0.173 0.000 0.973 525 D CB 0.905 41.645 40.800 -0.101 0.000 1.025 525 D HN 0.378 nan 8.370 nan 0.000 0.519 526 V N 2.071 121.680 119.914 -0.508 0.000 2.428 526 V HA -0.314 3.806 4.120 -0.000 0.000 0.255 526 V C 2.090 178.063 176.094 -0.201 0.000 1.080 526 V CA 1.354 63.361 62.300 -0.487 0.000 1.083 526 V CB -0.730 30.453 31.823 -1.067 0.000 0.665 526 V HN 0.417 nan 8.190 nan 0.000 0.461 527 Q N 0.579 120.217 119.800 -0.270 0.000 2.181 527 Q HA -0.123 4.217 4.340 -0.000 0.000 0.205 527 Q C 2.433 178.242 176.000 -0.317 0.000 0.980 527 Q CA 2.202 57.800 55.803 -0.342 0.000 0.862 527 Q CB -0.463 28.120 28.738 -0.257 0.000 0.905 527 Q HN 0.794 nan 8.270 nan 0.000 0.429 528 A N 0.665 123.382 122.820 -0.171 0.000 1.861 528 A HA -0.049 4.271 4.320 -0.000 0.000 0.212 528 A C 0.941 178.492 177.584 -0.055 0.000 1.199 528 A CA 0.116 52.087 52.037 -0.109 0.000 0.613 528 A CB -0.293 18.664 19.000 -0.072 0.000 0.846 528 A HN 0.210 nan 8.150 nan 0.000 0.446 529 E N 1.042 121.238 120.200 -0.006 0.000 2.534 529 E HA -0.004 4.346 4.350 -0.000 0.000 0.264 529 E C 0.023 176.629 176.600 0.011 0.000 0.981 529 E CA 0.454 56.852 56.400 -0.003 0.000 0.948 529 E CB 0.369 30.099 29.700 0.049 0.000 0.934 529 E HN 0.386 nan 8.360 nan 0.000 0.459 530 D N 3.552 123.911 120.400 -0.069 0.000 2.305 530 D HA -0.063 4.577 4.640 -0.000 0.000 0.206 530 D C 1.285 177.483 176.300 -0.171 0.000 0.974 530 D CA 0.374 54.340 54.000 -0.057 0.000 0.871 530 D CB 0.120 40.878 40.800 -0.071 0.000 0.947 530 D HN 0.481 nan 8.370 nan 0.000 0.516 531 R N 0.183 120.489 120.500 -0.324 0.000 2.316 531 R HA -0.034 4.306 4.340 -0.000 0.000 0.202 531 R C 0.707 176.792 176.300 -0.360 0.000 1.029 531 R CA 0.603 56.464 56.100 -0.397 0.000 1.018 531 R CB -0.533 29.462 30.300 -0.509 0.000 0.888 531 R HN 0.277 nan 8.270 nan 0.000 0.471 532 Y N 0.709 120.995 120.300 -0.024 0.000 2.720 532 Y HA 0.132 4.682 4.550 0.001 0.000 0.277 532 Y C 1.532 177.274 175.900 -0.263 0.000 1.144 532 Y CA -0.943 57.144 58.100 -0.023 0.000 1.221 532 Y CB 0.569 39.044 38.460 0.025 0.000 1.163 532 Y HN -0.027 nan 8.280 nan 0.000 0.537 533 L N -0.061 120.883 121.223 -0.465 0.000 2.103 533 L HA -0.305 4.034 4.340 -0.000 0.000 0.215 533 L C 1.271 177.537 176.870 -1.006 0.000 1.080 533 L CA 2.191 56.331 54.840 -1.168 0.000 0.764 533 L CB -0.716 40.846 42.059 -0.829 0.000 0.890 533 L HN 0.367 nan 8.230 nan 0.000 0.435 534 Y N -1.466 118.691 120.300 -0.238 0.000 2.546 534 Y HA 0.065 4.615 4.550 -0.000 0.000 0.287 534 Y C 1.982 177.897 175.900 0.024 0.000 1.158 534 Y CA -0.094 57.958 58.100 -0.080 0.000 1.307 534 Y CB 0.081 38.539 38.460 -0.003 0.000 1.036 534 Y HN 0.191 nan 8.280 nan 0.000 0.532 535 L N -1.244 120.082 121.223 0.171 0.000 2.509 535 L HA -0.052 4.288 4.340 -0.000 0.000 0.222 535 L C 1.758 178.782 176.870 0.255 0.000 1.123 535 L CA 0.401 55.383 54.840 0.235 0.000 0.856 535 L CB -0.425 41.768 42.059 0.223 0.000 0.985 535 L HN 0.434 nan 8.230 nan 0.000 0.456 536 H N -0.054 119.064 119.070 0.080 0.000 2.353 536 H HA -0.148 4.408 4.556 -0.001 0.000 0.298 536 H C 2.137 177.501 175.328 0.060 0.000 1.103 536 H CA 1.409 57.480 56.048 0.039 0.000 1.293 536 H CB 0.102 29.872 29.762 0.015 0.000 1.372 536 H HN 0.386 nan 8.280 nan 0.000 0.501 537 S N 0.406 116.241 115.700 0.226 0.000 2.701 537 S HA 0.114 4.583 4.470 -0.000 0.000 0.220 537 S C 1.424 176.113 174.600 0.150 0.000 0.954 537 S CA 0.017 58.316 58.200 0.165 0.000 0.936 537 S CB 0.198 63.494 63.200 0.161 0.000 0.777 537 S HN 0.377 nan 8.310 nan 0.000 0.518 538 R N -0.329 120.268 120.500 0.161 0.000 2.561 538 R HA 0.281 4.621 4.340 -0.000 0.000 0.213 538 R C -0.625 175.766 176.300 0.152 0.000 0.885 538 R CA 0.099 56.292 56.100 0.155 0.000 1.002 538 R CB 0.532 30.941 30.300 0.182 0.000 1.432 538 R HN 0.264 nan 8.270 nan 0.000 0.651 539 V N 2.526 122.526 119.914 0.143 0.000 2.432 539 V HA 0.201 4.321 4.120 -0.000 0.000 0.275 539 V C -0.295 175.849 176.094 0.084 0.000 1.043 539 V CA -0.398 61.976 62.300 0.124 0.000 0.925 539 V CB 1.372 33.246 31.823 0.086 0.000 0.985 539 V HN 0.115 nan 8.190 nan 0.000 0.466 540 Q N 2.642 122.507 119.800 0.109 0.000 2.368 540 Q HA 0.401 4.740 4.340 -0.000 0.000 0.256 540 Q C -0.203 175.857 176.000 0.100 0.000 0.980 540 Q CA -0.079 55.786 55.803 0.104 0.000 0.887 540 Q CB 1.331 30.177 28.738 0.179 0.000 1.221 540 Q HN 0.875 nan 8.270 nan 0.000 0.458 541 T N 3.197 117.751 114.554 -0.000 0.000 2.922 541 T HA 0.469 4.819 4.350 -0.000 0.000 0.285 541 T C -0.940 173.692 174.700 -0.112 0.000 1.005 541 T CA -0.003 62.075 62.100 -0.037 0.000 1.061 541 T CB 0.383 69.190 68.868 -0.103 0.000 1.007 541 T HN 0.362 nan 8.240 nan 0.000 0.502 542 F N 2.111 121.888 119.950 -0.289 0.000 2.553 542 F HA 0.371 4.898 4.527 -0.001 0.000 0.335 542 F C 0.534 176.334 175.800 -0.001 0.000 1.148 542 F CA -1.145 56.727 58.000 -0.212 0.000 0.963 542 F CB 1.300 39.946 39.000 -0.590 0.000 1.217 542 F HN 0.125 nan 8.300 nan 0.000 0.441 543 R N 3.842 124.430 120.500 0.148 0.000 2.309 543 R HA 0.172 4.512 4.340 -0.000 0.000 0.331 543 R C -1.228 175.299 176.300 0.377 0.000 1.116 543 R CA -0.084 56.126 56.100 0.183 0.000 0.970 543 R CB -0.174 30.142 30.300 0.027 0.000 1.024 543 R HN 0.367 nan 8.270 nan 0.000 0.472 544 F N 2.481 122.445 119.950 0.024 0.000 2.318 544 F HA 0.249 4.776 4.527 -0.000 0.000 0.356 544 F C 1.321 177.111 175.800 -0.017 0.000 1.109 544 F CA -0.816 57.183 58.000 -0.003 0.000 1.234 544 F CB 0.738 39.785 39.000 0.078 0.000 1.545 544 F HN 0.327 nan 8.300 nan 0.000 0.534 545 E N -0.029 120.201 120.200 0.051 0.000 2.190 545 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 545 E C 0.532 177.121 176.600 -0.019 0.000 0.978 545 E CA 0.388 56.797 56.400 0.014 0.000 0.839 545 E CB 0.195 29.879 29.700 -0.027 0.000 0.787 545 E HN 0.381 nan 8.360 nan 0.000 0.473 546 Q N 1.869 121.603 119.800 -0.109 0.000 2.289 546 Q HA 0.187 4.526 4.340 -0.000 0.000 0.273 546 Q C -2.154 173.903 176.000 0.095 0.000 1.029 546 Q CA -1.743 53.994 55.803 -0.111 0.000 0.896 546 Q CB -0.090 28.366 28.738 -0.470 0.000 1.182 546 Q HN 0.011 nan 8.270 nan 0.000 0.385 547 P HA 0.113 nan 4.420 nan 0.000 0.272 547 P C -0.215 177.235 177.300 0.249 0.000 1.254 547 P CA -0.162 63.037 63.100 0.165 0.000 0.795 547 P CB 0.777 32.548 31.700 0.119 0.000 1.022 548 C N -2.030 117.372 119.300 0.170 0.000 3.808 548 C HA 0.600 5.059 4.460 -0.000 0.000 0.158 548 C C 1.003 176.057 174.990 0.107 0.000 2.878 548 C CA 0.502 59.609 59.018 0.149 0.000 1.915 548 C CB -0.887 26.926 27.740 0.122 0.000 3.549 548 C HN 0.643 nan 8.230 nan 0.000 0.438 549 T N 1.007 115.609 114.554 0.081 0.000 2.358 549 T HA 0.251 4.601 4.350 -0.000 0.000 0.201 549 T C 0.523 175.250 174.700 0.046 0.000 1.175 549 T CA 1.614 63.742 62.100 0.047 0.000 3.159 549 T CB -1.033 67.855 68.868 0.032 0.000 0.877 549 T HN 0.739 nan 8.240 nan 0.000 0.323 550 D N 2.124 122.549 120.400 0.042 0.000 2.191 550 D HA 0.477 5.117 4.640 -0.000 0.000 0.221 550 D C 1.043 177.358 176.300 0.026 0.000 1.006 550 D CA 1.219 55.244 54.000 0.043 0.000 0.910 550 D CB -0.337 40.492 40.800 0.050 0.000 1.031 550 D HN 1.140 nan 8.370 nan 0.000 0.447 551 E N -2.116 118.092 120.200 0.015 0.000 2.191 551 E HA 0.666 5.016 4.350 -0.000 0.000 0.263 551 E C 0.383 176.983 176.600 -0.001 0.000 0.881 551 E CA 0.169 56.573 56.400 0.008 0.000 0.757 551 E CB 0.337 30.041 29.700 0.007 0.000 1.147 551 E HN 1.822 nan 8.360 nan 0.000 0.414 552 S N 0.146 115.846 115.700 0.000 0.000 3.362 552 S HA 0.199 4.669 4.470 -0.000 0.000 0.278 552 S C 2.299 176.896 174.600 -0.006 0.000 1.288 552 S CA 1.313 59.510 58.200 -0.004 0.000 0.850 552 S CB -1.970 61.225 63.200 -0.010 0.000 1.062 552 S HN 2.481 nan 8.310 nan 0.000 0.671 553 G N -0.296 108.503 108.800 -0.001 0.000 3.327 553 G HA2 0.158 4.118 3.960 -0.000 0.000 0.227 553 G HA3 0.158 4.118 3.960 -0.000 0.000 0.227 553 G C 1.292 176.188 174.900 -0.007 0.000 1.287 553 G CA 1.854 46.953 45.100 -0.001 0.000 0.953 553 G HN 2.597 nan 8.290 nan 0.000 0.549 554 E N 0.541 120.731 120.200 -0.017 0.000 3.595 554 E HA 0.350 4.700 4.350 -0.000 0.000 0.289 554 E C 0.659 177.239 176.600 -0.034 0.000 0.821 554 E CA 2.040 58.422 56.400 -0.030 0.000 0.990 554 E CB -1.251 28.426 29.700 -0.039 0.000 0.947 554 E HN 2.352 nan 8.360 nan 0.000 0.547 555 Q N 4.048 123.824 119.800 -0.040 0.000 2.369 555 Q HA 0.410 4.750 4.340 -0.000 0.000 0.247 555 Q C -0.773 175.172 176.000 -0.090 0.000 1.083 555 Q CA -0.688 55.092 55.803 -0.038 0.000 0.905 555 Q CB 0.032 28.750 28.738 -0.033 0.000 1.305 555 Q HN 0.703 nan 8.270 nan 0.000 0.465 556 P HA 0.078 nan 4.420 nan 0.000 0.239 556 P C -0.895 176.011 177.300 -0.657 0.000 1.184 556 P CA 0.472 63.375 63.100 -0.329 0.000 0.760 556 P CB -0.029 31.496 31.700 -0.292 0.000 0.884 557 F N 0.150 119.996 119.950 -0.174 0.000 2.574 557 F HA 0.401 4.928 4.527 -0.000 0.000 0.313 557 F C 0.070 175.743 175.800 -0.212 0.000 1.130 557 F CA -0.866 57.001 58.000 -0.221 0.000 0.936 557 F CB 1.882 40.693 39.000 -0.315 0.000 1.219 557 F HN -0.287 nan 8.300 nan 0.000 0.445 558 N N 3.476 122.152 118.700 -0.039 0.000 2.839 558 N HA 0.257 4.997 4.740 -0.000 0.000 0.230 558 N C -1.774 173.686 175.510 -0.084 0.000 1.388 558 N CA -0.275 52.732 53.050 -0.071 0.000 0.747 558 N CB 0.410 38.855 38.487 -0.070 0.000 1.411 558 N HN 0.340 nan 8.380 nan 0.000 0.556 559 I N 1.615 122.119 120.570 -0.110 0.000 2.634 559 I HA 0.266 4.435 4.170 -0.000 0.000 0.284 559 I C 1.246 177.344 176.117 -0.031 0.000 1.124 559 I CA 0.086 61.318 61.300 -0.112 0.000 1.417 559 I CB 0.528 38.438 38.000 -0.151 0.000 1.396 559 I HN 0.645 nan 8.210 nan 0.000 0.571 560 T N 0.590 115.141 114.554 -0.005 0.000 2.831 560 T HA 0.337 4.687 4.350 -0.000 0.000 0.287 560 T C 0.699 175.507 174.700 0.180 0.000 1.070 560 T CA -0.707 61.427 62.100 0.057 0.000 1.010 560 T CB 2.092 70.974 68.868 0.024 0.000 1.264 560 T HN 0.483 nan 8.240 nan 0.000 0.532 561 D N 0.680 121.215 120.400 0.225 0.000 2.092 561 D HA -0.137 4.502 4.640 -0.000 0.000 0.193 561 D C 2.431 178.897 176.300 0.276 0.000 0.994 561 D CA 1.916 56.151 54.000 0.392 0.000 0.828 561 D CB -0.841 40.205 40.800 0.411 0.000 0.963 561 D HN 0.746 nan 8.370 nan 0.000 0.450 562 A N 1.564 124.499 122.820 0.191 0.000 1.896 562 A HA -0.297 4.022 4.320 -0.000 0.000 0.220 562 A C 1.904 179.556 177.584 0.113 0.000 1.206 562 A CA 2.674 54.800 52.037 0.149 0.000 0.647 562 A CB -0.992 18.068 19.000 0.101 0.000 0.828 562 A HN 0.165 nan 8.150 nan 0.000 0.455 563 D N -1.519 118.908 120.400 0.046 0.000 2.116 563 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 563 D C 1.577 177.852 176.300 -0.043 0.000 0.998 563 D CA 1.720 55.696 54.000 -0.040 0.000 0.836 563 D CB -0.343 40.347 40.800 -0.184 0.000 0.951 563 D HN 0.775 nan 8.370 nan 0.000 0.449 564 W N 1.213 122.469 121.300 -0.073 0.000 2.402 564 W HA 0.002 4.662 4.660 -0.001 0.000 0.286 564 W C 2.360 178.773 176.519 -0.178 0.000 1.221 564 W CA 0.379 57.585 57.345 -0.231 0.000 1.257 564 W CB -0.009 29.038 29.460 -0.689 0.000 1.120 564 W HN -0.083 nan 8.180 nan 0.000 0.551 565 K N 0.363 120.802 120.400 0.066 0.000 1.978 565 K HA -0.221 4.099 4.320 -0.000 0.000 0.214 565 K C 2.182 178.979 176.600 0.327 0.000 1.049 565 K CA 2.251 58.695 56.287 0.263 0.000 0.939 565 K CB -0.604 32.065 32.500 0.280 0.000 0.721 565 K HN -0.089 nan 8.250 nan 0.000 0.441 566 S N 0.630 116.489 115.700 0.265 0.000 2.380 566 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 566 S C 1.595 176.353 174.600 0.265 0.000 1.050 566 S CA 1.807 60.169 58.200 0.271 0.000 1.100 566 S CB -0.674 62.729 63.200 0.338 0.000 0.984 566 S HN 0.427 nan 8.310 nan 0.000 0.434 567 F N 1.329 121.383 119.950 0.174 0.000 2.045 567 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 567 F C 1.888 177.690 175.800 0.004 0.000 1.114 567 F CA 1.814 59.862 58.000 0.080 0.000 1.207 567 F CB -0.577 38.421 39.000 -0.004 0.000 0.964 567 F HN 0.158 nan 8.300 nan 0.000 0.486 568 F N -0.234 119.969 119.950 0.422 0.000 2.146 568 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 568 F C 2.315 178.318 175.800 0.338 0.000 1.096 568 F CA 1.528 59.750 58.000 0.370 0.000 1.275 568 F CB -1.160 38.159 39.000 0.531 0.000 1.008 568 F HN -0.182 nan 8.300 nan 0.000 0.480 569 V N -0.026 120.154 119.914 0.443 0.000 2.255 569 V HA -0.303 3.816 4.120 -0.000 0.000 0.247 569 V C 2.480 178.644 176.094 0.116 0.000 1.051 569 V CA 2.109 64.577 62.300 0.280 0.000 1.018 569 V CB -0.621 31.304 31.823 0.170 0.000 0.641 569 V HN 0.231 nan 8.190 nan 0.000 0.445 570 R N -0.767 119.692 120.500 -0.068 0.000 2.189 570 R HA 0.071 4.410 4.340 -0.000 0.000 0.218 570 R C 1.647 177.752 176.300 -0.325 0.000 1.074 570 R CA 0.816 56.749 56.100 -0.279 0.000 0.991 570 R CB 0.032 29.955 30.300 -0.629 0.000 0.883 570 R HN 0.445 nan 8.270 nan 0.000 0.457 571 L N -0.198 120.834 121.223 -0.317 0.000 2.857 571 L HA 0.050 4.390 4.340 -0.000 0.000 0.249 571 L C 1.435 178.245 176.870 -0.101 0.000 1.172 571 L CA -0.482 54.148 54.840 -0.349 0.000 0.980 571 L CB -0.000 41.621 42.059 -0.730 0.000 1.299 571 L HN 0.351 nan 8.230 nan 0.000 0.535 572 W N 1.687 122.932 121.300 -0.092 0.000 2.321 572 W HA -0.190 4.470 4.660 -0.000 0.000 0.306 572 W C 1.748 178.267 176.519 -0.000 0.000 1.217 572 W CA 2.185 59.547 57.345 0.028 0.000 1.257 572 W CB -0.204 29.287 29.460 0.051 0.000 1.145 572 W HN 0.275 nan 8.180 nan 0.000 0.509 573 G N 0.636 109.566 108.800 0.217 0.000 2.480 573 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.216 573 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.216 573 G C 1.677 176.583 174.900 0.011 0.000 1.200 573 G CA 1.167 46.339 45.100 0.119 0.000 0.782 573 G HN 0.231 nan 8.290 nan 0.000 0.554 574 R N -0.190 120.285 120.500 -0.042 0.000 2.127 574 R HA 0.053 4.393 4.340 -0.000 0.000 0.238 574 R C 2.316 178.572 176.300 -0.074 0.000 1.134 574 R CA 0.627 56.687 56.100 -0.065 0.000 0.975 574 R CB -0.401 29.838 30.300 -0.101 0.000 0.865 574 R HN 0.329 nan 8.270 nan 0.000 0.447 575 L N 0.941 122.102 121.223 -0.104 0.000 2.650 575 L HA -0.028 4.312 4.340 -0.000 0.000 0.235 575 L C 0.119 176.926 176.870 -0.105 0.000 1.149 575 L CA 0.053 54.834 54.840 -0.100 0.000 0.887 575 L CB -0.334 41.663 42.059 -0.102 0.000 1.021 575 L HN 0.196 nan 8.230 nan 0.000 0.441 576 D N 0.777 121.125 120.400 -0.087 0.000 2.689 576 D HA -0.217 4.423 4.640 -0.000 0.000 0.237 576 D C -0.138 176.096 176.300 -0.110 0.000 1.148 576 D CA 0.707 54.670 54.000 -0.061 0.000 0.656 576 D CB -0.884 39.897 40.800 -0.032 0.000 1.050 576 D HN 0.208 nan 8.370 nan 0.000 0.426 577 L N 0.000 121.074 121.223 -0.249 0.000 2.949 577 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 577 L CA 0.000 54.611 54.840 -0.382 0.000 0.813 577 L CB 0.000 41.323 42.059 -1.227 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502