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 1l0a_1_A DATA FIRST_RESID 313 DATA SEQUENCE NTGLLESQLS RHDQMLSVHD IRLADMDLRF QVLETASYNG VLIWKIRDYK DATA SEQUENCE RRKQEAVMGK TLSLYSQPFY TGYFGYKMCA RVYLNGDGMG KGTHLSLFFV DATA SEQUENCE IMRGEYDALL PWPFKQKVTL MLMDQGSSRR HLGDAFKPDP NSSSFKKPTG DATA SEQUENCE EMNIASGCPV FVAQTVLENG TYIKDDTIFI KVIVDTSDLP DP 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 313 N HA 0.000 nan 4.740 nan 0.000 0.220 313 N C 0.000 175.504 175.510 -0.010 0.000 1.280 313 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 313 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 314 T N 0.858 115.406 114.554 -0.009 0.000 2.822 314 T HA -0.069 4.278 4.350 -0.005 0.000 0.270 314 T C 1.558 176.249 174.700 -0.015 0.000 1.064 314 T CA 2.467 64.561 62.100 -0.010 0.000 1.131 314 T CB -0.805 68.058 68.868 -0.008 0.000 0.858 314 T HN 0.623 nan 8.240 nan 0.000 0.483 315 G N 0.435 109.226 108.800 -0.014 0.000 2.448 315 G HA2 -0.021 3.936 3.960 -0.005 0.000 0.218 315 G HA3 -0.021 3.936 3.960 -0.005 0.000 0.218 315 G C 1.423 176.310 174.900 -0.023 0.000 1.135 315 G CA 0.637 45.726 45.100 -0.017 0.000 0.784 315 G HN 0.495 nan 8.290 nan 0.000 0.543 316 L N 0.282 121.492 121.223 -0.022 0.000 2.131 316 L HA 0.282 4.619 4.340 -0.005 0.000 0.206 316 L C 2.723 179.569 176.870 -0.039 0.000 1.087 316 L CA 0.945 55.768 54.840 -0.028 0.000 0.767 316 L CB -0.365 41.681 42.059 -0.020 0.000 0.917 316 L HN 0.153 nan 8.230 nan 0.000 0.441 317 L N -0.959 120.244 121.223 -0.033 0.000 2.046 317 L HA -0.237 4.100 4.340 -0.005 0.000 0.208 317 L C 2.386 179.221 176.870 -0.058 0.000 1.077 317 L CA 1.414 56.229 54.840 -0.041 0.000 0.747 317 L CB -0.497 41.547 42.059 -0.024 0.000 0.896 317 L HN 0.317 nan 8.230 nan 0.000 0.432 318 E N -0.450 119.723 120.200 -0.045 0.000 2.106 318 E HA -0.152 4.195 4.350 -0.005 0.000 0.192 318 E C 2.302 178.864 176.600 -0.064 0.000 0.984 318 E CA 1.262 57.633 56.400 -0.047 0.000 0.806 318 E CB 0.018 29.700 29.700 -0.031 0.000 0.750 318 E HN 0.365 nan 8.360 nan 0.000 0.458 319 S N 0.958 116.621 115.700 -0.062 0.000 2.370 319 S HA -0.181 4.286 4.470 -0.005 0.000 0.226 319 S C 1.880 176.413 174.600 -0.111 0.000 1.033 319 S CA 0.966 59.126 58.200 -0.067 0.000 1.011 319 S CB -0.133 63.036 63.200 -0.051 0.000 0.852 319 S HN 0.212 nan 8.310 nan 0.000 0.457 320 Q N 0.845 120.554 119.800 -0.152 0.000 2.123 320 Q HA 0.134 4.471 4.340 -0.005 0.000 0.199 320 Q C 2.273 177.988 176.000 -0.474 0.000 0.966 320 Q CA 0.833 56.459 55.803 -0.296 0.000 0.845 320 Q CB -0.636 27.947 28.738 -0.258 0.000 0.907 320 Q HN 0.489 nan 8.270 nan 0.000 0.439 321 L N 0.096 121.157 121.223 -0.270 0.000 2.046 321 L HA -0.169 4.168 4.340 -0.005 0.000 0.208 321 L C 2.546 179.350 176.870 -0.109 0.000 1.077 321 L CA 1.229 55.963 54.840 -0.176 0.000 0.747 321 L CB -0.456 41.561 42.059 -0.070 0.000 0.896 321 L HN 0.192 nan 8.230 nan 0.000 0.432 322 S N -0.147 115.497 115.700 -0.092 0.000 2.368 322 S HA -0.246 4.221 4.470 -0.005 0.000 0.225 322 S C 2.173 176.748 174.600 -0.041 0.000 1.030 322 S CA 1.519 59.690 58.200 -0.049 0.000 0.999 322 S CB -0.175 62.999 63.200 -0.042 0.000 0.844 322 S HN 0.367 nan 8.310 nan 0.000 0.459 323 R N -0.410 120.041 120.500 -0.080 0.000 2.096 323 R HA -0.113 4.224 4.340 -0.005 0.000 0.235 323 R C 2.064 178.408 176.300 0.073 0.000 1.127 323 R CA 2.019 58.101 56.100 -0.029 0.000 0.968 323 R CB -0.571 29.698 30.300 -0.052 0.000 0.861 323 R HN 0.649 nan 8.270 nan 0.000 0.440 324 H N -0.992 118.072 119.070 -0.011 0.000 2.395 324 H HA -0.086 4.467 4.556 -0.005 0.000 0.299 324 H C 1.528 176.849 175.328 -0.011 0.000 1.070 324 H CA 0.980 57.023 56.048 -0.008 0.000 1.356 324 H CB 0.066 29.832 29.762 0.007 0.000 1.401 324 H HN 0.373 nan 8.280 nan 0.000 0.524 325 D N 0.505 120.975 120.400 0.115 0.000 2.117 325 D HA -0.140 4.497 4.640 -0.005 0.000 0.198 325 D C 2.201 178.517 176.300 0.027 0.000 0.982 325 D CA 0.999 55.034 54.000 0.059 0.000 0.828 325 D CB 0.134 40.955 40.800 0.035 0.000 0.967 325 D HN 0.293 nan 8.370 nan 0.000 0.464 326 Q N -0.822 118.987 119.800 0.015 0.000 2.050 326 Q HA -0.185 4.152 4.340 -0.005 0.000 0.202 326 Q C 2.073 178.046 176.000 -0.045 0.000 0.980 326 Q CA 1.188 56.984 55.803 -0.011 0.000 0.840 326 Q CB -0.105 28.625 28.738 -0.013 0.000 0.898 326 Q HN 0.308 nan 8.270 nan 0.000 0.424 327 M N 0.080 119.646 119.600 -0.055 0.000 2.086 327 M HA -0.181 4.296 4.480 -0.005 0.000 0.261 327 M C 1.761 177.909 176.300 -0.254 0.000 1.067 327 M CA 1.209 56.398 55.300 -0.186 0.000 1.116 327 M CB -0.283 32.236 32.600 -0.135 0.000 1.348 327 M HN 0.162 nan 8.290 nan 0.000 0.407 328 L N -0.574 120.610 121.223 -0.066 0.000 2.081 328 L HA -0.199 4.138 4.340 -0.005 0.000 0.212 328 L C 2.399 179.286 176.870 0.028 0.000 1.080 328 L CA 1.748 56.607 54.840 0.031 0.000 0.754 328 L CB -1.349 40.746 42.059 0.059 0.000 0.893 328 L HN 0.333 nan 8.230 nan 0.000 0.433 329 S N -1.419 114.277 115.700 -0.007 0.000 2.355 329 S HA -0.128 4.339 4.470 -0.005 0.000 0.222 329 S C 2.059 176.656 174.600 -0.004 0.000 1.031 329 S CA 1.197 59.400 58.200 0.003 0.000 0.993 329 S CB -0.164 63.033 63.200 -0.004 0.000 0.859 329 S HN 0.254 nan 8.310 nan 0.000 0.453 330 V N 2.088 121.966 119.914 -0.059 0.000 2.255 330 V HA -0.226 3.891 4.120 -0.005 0.000 0.247 330 V C 2.275 178.380 176.094 0.018 0.000 1.051 330 V CA 1.913 64.178 62.300 -0.060 0.000 1.018 330 V CB -0.876 30.859 31.823 -0.147 0.000 0.641 330 V HN 0.500 nan 8.190 nan 0.000 0.445 331 H N -0.275 118.803 119.070 0.014 0.000 2.353 331 H HA -0.174 4.379 4.556 -0.005 0.000 0.298 331 H C 2.306 177.645 175.328 0.017 0.000 1.103 331 H CA 1.784 57.840 56.048 0.013 0.000 1.293 331 H CB -0.546 29.222 29.762 0.009 0.000 1.372 331 H HN 0.454 nan 8.280 nan 0.000 0.501 332 D N 0.317 120.800 120.400 0.139 0.000 2.084 332 D HA -0.107 4.531 4.640 -0.005 0.000 0.194 332 D C 2.479 178.820 176.300 0.068 0.000 0.990 332 D CA 0.745 54.796 54.000 0.086 0.000 0.826 332 D CB -0.118 40.719 40.800 0.061 0.000 0.971 332 D HN 0.284 nan 8.370 nan 0.000 0.453 333 I N 0.884 121.488 120.570 0.056 0.000 2.076 333 I HA -0.285 3.883 4.170 -0.005 0.000 0.237 333 I C 2.712 178.860 176.117 0.052 0.000 1.059 333 I CA 0.979 62.306 61.300 0.044 0.000 1.317 333 I CB -0.278 37.741 38.000 0.031 0.000 1.037 333 I HN -0.058 nan 8.210 nan 0.000 0.398 334 R N 0.679 121.217 120.500 0.064 0.000 2.159 334 R HA -0.238 4.100 4.340 -0.005 0.000 0.249 334 R C 2.299 178.632 176.300 0.056 0.000 1.136 334 R CA 1.835 57.974 56.100 0.065 0.000 0.951 334 R CB -1.155 29.210 30.300 0.107 0.000 0.876 334 R HN 0.414 nan 8.270 nan 0.000 0.440 335 L N -0.096 121.168 121.223 0.069 0.000 1.989 335 L HA -0.219 4.119 4.340 -0.005 0.000 0.211 335 L C 2.753 179.665 176.870 0.070 0.000 1.071 335 L CA 1.569 56.448 54.840 0.065 0.000 0.749 335 L CB -0.664 41.434 42.059 0.065 0.000 0.890 335 L HN 0.256 nan 8.230 nan 0.000 0.431 336 A N -0.262 122.595 122.820 0.063 0.000 1.908 336 A HA -0.263 4.055 4.320 -0.005 0.000 0.218 336 A C 1.908 179.526 177.584 0.057 0.000 1.181 336 A CA 2.141 54.214 52.037 0.060 0.000 0.627 336 A CB -0.616 18.413 19.000 0.049 0.000 0.818 336 A HN 0.388 nan 8.150 nan 0.000 0.445 337 D N -0.144 120.281 120.400 0.043 0.000 2.104 337 D HA -0.175 4.462 4.640 -0.005 0.000 0.194 337 D C 2.061 178.372 176.300 0.017 0.000 0.994 337 D CA 1.687 55.705 54.000 0.030 0.000 0.830 337 D CB -0.427 40.385 40.800 0.020 0.000 0.959 337 D HN 0.539 nan 8.370 nan 0.000 0.452 338 M N 0.262 119.863 119.600 0.002 0.000 2.202 338 M HA -0.148 4.330 4.480 -0.005 0.000 0.262 338 M C 1.838 178.147 176.300 0.015 0.000 1.063 338 M CA 1.052 56.308 55.300 -0.073 0.000 1.097 338 M CB -0.232 32.319 32.600 -0.083 0.000 1.382 338 M HN -0.045 nan 8.290 nan 0.000 0.413 339 D N 0.795 121.282 120.400 0.146 0.000 2.123 339 D HA -0.150 4.487 4.640 -0.005 0.000 0.196 339 D C 2.012 178.424 176.300 0.187 0.000 0.992 339 D CA 1.178 55.323 54.000 0.242 0.000 0.833 339 D CB 0.161 41.052 40.800 0.152 0.000 0.954 339 D HN 0.208 nan 8.370 nan 0.000 0.455 340 L N 0.986 122.270 121.223 0.103 0.000 2.056 340 L HA -0.087 4.251 4.340 -0.005 0.000 0.207 340 L C 2.614 179.530 176.870 0.077 0.000 1.078 340 L CA 1.179 56.067 54.840 0.081 0.000 0.749 340 L CB -0.795 41.297 42.059 0.054 0.000 0.901 340 L HN 0.063 nan 8.230 nan 0.000 0.433 341 R N -1.215 119.300 120.500 0.024 0.000 2.083 341 R HA -0.205 4.132 4.340 -0.005 0.000 0.237 341 R C 2.325 178.639 176.300 0.023 0.000 1.137 341 R CA 1.425 57.510 56.100 -0.024 0.000 0.951 341 R CB -0.518 29.697 30.300 -0.142 0.000 0.851 341 R HN 0.213 nan 8.270 nan 0.000 0.434 342 F N 1.502 121.481 119.950 0.048 0.000 2.065 342 F HA -0.306 4.218 4.527 -0.004 0.000 0.298 342 F C 2.844 178.675 175.800 0.053 0.000 1.112 342 F CA 1.440 59.469 58.000 0.048 0.000 1.212 342 F CB -0.185 38.838 39.000 0.038 0.000 0.975 342 F HN 0.110 nan 8.300 nan 0.000 0.476 343 Q N -0.139 119.814 119.800 0.256 0.000 2.014 343 Q HA -0.234 4.103 4.340 -0.005 0.000 0.207 343 Q C 2.311 178.388 176.000 0.129 0.000 0.993 343 Q CA 2.127 58.023 55.803 0.155 0.000 0.850 343 Q CB -0.809 27.994 28.738 0.108 0.000 0.916 343 Q HN 0.256 nan 8.270 nan 0.000 0.417 344 V N 0.913 120.893 119.914 0.110 0.000 2.278 344 V HA -0.293 3.824 4.120 -0.005 0.000 0.251 344 V C 2.238 178.410 176.094 0.130 0.000 1.062 344 V CA 1.707 64.066 62.300 0.097 0.000 1.038 344 V CB -0.571 31.307 31.823 0.092 0.000 0.646 344 V HN 0.294 nan 8.190 nan 0.000 0.447 345 L N 0.013 121.329 121.223 0.155 0.000 1.976 345 L HA -0.176 4.162 4.340 -0.005 0.000 0.209 345 L C 2.440 179.424 176.870 0.191 0.000 1.071 345 L CA 2.012 56.963 54.840 0.185 0.000 0.746 345 L CB -0.948 41.221 42.059 0.182 0.000 0.890 345 L HN 0.384 nan 8.230 nan 0.000 0.432 346 E N -1.511 118.802 120.200 0.188 0.000 2.267 346 E HA -0.179 4.168 4.350 -0.005 0.000 0.197 346 E C 1.410 178.086 176.600 0.128 0.000 0.998 346 E CA 1.472 57.963 56.400 0.152 0.000 0.830 346 E CB -0.108 29.669 29.700 0.130 0.000 0.751 346 E HN 0.659 nan 8.360 nan 0.000 0.491 347 T N -2.511 112.114 114.554 0.119 0.000 3.054 347 T HA 0.495 4.842 4.350 -0.005 0.000 0.255 347 T C 0.697 175.445 174.700 0.080 0.000 1.035 347 T CA -0.065 62.092 62.100 0.095 0.000 0.941 347 T CB 0.463 69.377 68.868 0.076 0.000 1.026 347 T HN 0.111 nan 8.240 nan 0.000 0.533 348 A N 1.445 124.324 122.820 0.099 0.000 2.364 348 A HA 0.649 4.966 4.320 -0.005 0.000 0.258 348 A C 0.470 178.045 177.584 -0.014 0.000 1.131 348 A CA -0.197 51.861 52.037 0.034 0.000 0.800 348 A CB -0.022 19.010 19.000 0.054 0.000 1.086 348 A HN 0.646 nan 8.150 nan 0.000 0.508 349 S N -2.096 113.472 115.700 -0.221 0.000 2.560 349 S HA 0.533 5.000 4.470 -0.005 0.000 0.283 349 S C -1.591 172.840 174.600 -0.282 0.000 1.141 349 S CA -0.520 57.624 58.200 -0.093 0.000 0.902 349 S CB 0.451 63.688 63.200 0.062 0.000 1.104 349 S HN 0.648 nan 8.310 nan 0.000 0.454 350 Y N 3.640 124.007 120.300 0.113 0.000 2.698 350 Y HA 0.380 4.926 4.550 -0.005 0.000 0.261 350 Y C 1.179 177.026 175.900 -0.089 0.000 1.104 350 Y CA -0.516 57.582 58.100 -0.002 0.000 1.145 350 Y CB -0.021 38.285 38.460 -0.257 0.000 1.191 350 Y HN 0.818 nan 8.280 nan 0.000 0.564 351 N N -1.088 117.676 118.700 0.108 0.000 2.194 351 N HA 0.286 5.023 4.740 -0.005 0.000 0.231 351 N C 1.219 176.800 175.510 0.118 0.000 1.247 351 N CA 0.260 53.349 53.050 0.065 0.000 0.884 351 N CB 0.967 39.480 38.487 0.044 0.000 1.146 351 N HN 0.273 nan 8.380 nan 0.000 0.516 352 G N 0.456 109.378 108.800 0.204 0.000 2.143 352 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.249 352 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.249 352 G C -0.319 174.820 174.900 0.399 0.000 0.981 352 G CA 0.340 45.621 45.100 0.303 0.000 0.665 352 G HN 0.255 nan 8.290 nan 0.000 0.528 353 V N 1.652 121.734 119.914 0.280 0.000 2.540 353 V HA 0.791 4.908 4.120 -0.005 0.000 0.302 353 V C 0.047 176.086 176.094 -0.092 0.000 1.035 353 V CA -1.023 61.319 62.300 0.069 0.000 0.873 353 V CB 2.105 33.947 31.823 0.032 0.000 0.992 353 V HN 0.391 nan 8.190 nan 0.000 0.428 354 L N 6.222 127.198 121.223 -0.413 0.000 2.385 354 L HA 0.668 5.005 4.340 -0.005 0.000 0.273 354 L C -1.302 175.433 176.870 -0.226 0.000 0.990 354 L CA -0.401 54.147 54.840 -0.487 0.000 0.821 354 L CB 1.886 43.214 42.059 -1.218 0.000 1.279 354 L HN 0.629 nan 8.230 nan 0.000 0.412 355 I N 4.712 125.241 120.570 -0.068 0.000 2.411 355 I HA 0.198 4.365 4.170 -0.005 0.000 0.284 355 I C -1.353 174.874 176.117 0.183 0.000 1.012 355 I CA -0.487 60.847 61.300 0.057 0.000 1.119 355 I CB 1.906 39.943 38.000 0.062 0.000 1.261 355 I HN 0.614 nan 8.210 nan 0.000 0.448 356 W N 8.453 129.741 121.300 -0.020 0.000 2.391 356 W HA 0.386 5.043 4.660 -0.004 0.000 0.311 356 W C -0.518 175.986 176.519 -0.025 0.000 1.087 356 W CA -1.406 55.920 57.345 -0.031 0.000 1.209 356 W CB 1.036 30.453 29.460 -0.072 0.000 1.273 356 W HN 0.309 nan 8.180 nan 0.000 0.482 357 K N 7.161 127.642 120.400 0.134 0.000 2.293 357 K HA 0.454 4.771 4.320 -0.005 0.000 0.267 357 K C -0.928 175.393 176.600 -0.464 0.000 1.010 357 K CA -0.410 55.673 56.287 -0.339 0.000 0.875 357 K CB 0.468 32.848 32.500 -0.201 0.000 1.106 357 K HN 0.520 nan 8.250 nan 0.000 0.450 358 I N 5.620 125.797 120.570 -0.655 0.000 2.354 358 I HA 0.319 4.486 4.170 -0.005 0.000 0.286 358 I C 0.074 175.983 176.117 -0.347 0.000 1.007 358 I CA -0.911 60.069 61.300 -0.533 0.000 1.167 358 I CB 1.067 38.671 38.000 -0.661 0.000 1.320 358 I HN 0.421 nan 8.210 nan 0.000 0.458 359 R N 4.379 124.740 120.500 -0.232 0.000 2.536 359 R HA 0.306 4.643 4.340 -0.005 0.000 0.279 359 R C -0.513 175.733 176.300 -0.089 0.000 1.001 359 R CA -0.651 55.362 56.100 -0.145 0.000 1.027 359 R CB 0.755 30.992 30.300 -0.105 0.000 1.096 359 R HN 0.579 nan 8.270 nan 0.000 0.502 360 D N 1.009 121.383 120.400 -0.043 0.000 2.737 360 D HA -0.213 4.424 4.640 -0.005 0.000 0.243 360 D C 0.483 176.775 176.300 -0.014 0.000 1.109 360 D CA 0.647 54.634 54.000 -0.022 0.000 0.702 360 D CB -1.724 39.051 40.800 -0.042 0.000 1.068 360 D HN 0.694 nan 8.370 nan 0.000 0.432 361 Y N 1.084 121.328 120.300 -0.095 0.000 2.070 361 Y HA -0.263 4.284 4.550 -0.005 0.000 0.280 361 Y C 2.414 178.282 175.900 -0.053 0.000 1.148 361 Y CA 2.510 60.557 58.100 -0.088 0.000 1.125 361 Y CB 0.015 38.426 38.460 -0.081 0.000 0.975 361 Y HN 0.198 nan 8.280 nan 0.000 0.492 362 K N 0.418 120.902 120.400 0.140 0.000 2.015 362 K HA -0.338 3.979 4.320 -0.005 0.000 0.216 362 K C 2.469 179.032 176.600 -0.062 0.000 1.052 362 K CA 2.180 58.500 56.287 0.055 0.000 0.937 362 K CB -0.442 32.104 32.500 0.077 0.000 0.719 362 K HN 0.344 nan 8.250 nan 0.000 0.446 363 R N 0.502 120.971 120.500 -0.052 0.000 2.082 363 R HA -0.138 4.199 4.340 -0.005 0.000 0.234 363 R C 2.488 178.724 176.300 -0.106 0.000 1.136 363 R CA 1.955 58.017 56.100 -0.062 0.000 0.935 363 R CB -0.186 30.087 30.300 -0.045 0.000 0.842 363 R HN 0.256 nan 8.270 nan 0.000 0.430 364 R N 0.229 120.641 120.500 -0.147 0.000 2.117 364 R HA -0.141 4.196 4.340 -0.005 0.000 0.243 364 R C 2.423 178.588 176.300 -0.226 0.000 1.143 364 R CA 1.227 57.219 56.100 -0.179 0.000 0.968 364 R CB -0.210 29.965 30.300 -0.209 0.000 0.863 364 R HN 0.112 nan 8.270 nan 0.000 0.444 365 K N 0.610 120.803 120.400 -0.345 0.000 2.057 365 K HA -0.127 4.190 4.320 -0.005 0.000 0.206 365 K C 2.074 178.586 176.600 -0.146 0.000 1.050 365 K CA 1.295 57.387 56.287 -0.325 0.000 0.935 365 K CB 0.010 32.241 32.500 -0.449 0.000 0.715 365 K HN 0.129 nan 8.250 nan 0.000 0.439 366 Q N 0.879 120.613 119.800 -0.111 0.000 2.084 366 Q HA -0.142 4.195 4.340 -0.005 0.000 0.202 366 Q C 1.773 177.747 176.000 -0.044 0.000 0.978 366 Q CA 1.404 57.174 55.803 -0.055 0.000 0.844 366 Q CB -0.003 28.712 28.738 -0.039 0.000 0.898 366 Q HN 0.447 nan 8.270 nan 0.000 0.426 367 E N -0.242 119.924 120.200 -0.056 0.000 2.268 367 E HA -0.091 4.256 4.350 -0.005 0.000 0.195 367 E C 1.712 178.297 176.600 -0.026 0.000 0.995 367 E CA 0.689 57.067 56.400 -0.038 0.000 0.836 367 E CB 0.040 29.714 29.700 -0.044 0.000 0.763 367 E HN 0.285 nan 8.360 nan 0.000 0.491 368 A N 0.810 123.609 122.820 -0.036 0.000 1.930 368 A HA -0.052 4.265 4.320 -0.005 0.000 0.215 368 A C 2.429 180.025 177.584 0.019 0.000 1.176 368 A CA 0.577 52.612 52.037 -0.002 0.000 0.632 368 A CB -0.296 18.697 19.000 -0.011 0.000 0.819 368 A HN 0.080 nan 8.150 nan 0.000 0.445 369 V N 0.173 120.089 119.914 0.003 0.000 2.244 369 V HA -0.271 3.846 4.120 -0.005 0.000 0.244 369 V C 2.552 178.654 176.094 0.014 0.000 1.042 369 V CA 2.137 64.445 62.300 0.014 0.000 1.006 369 V CB -0.674 31.153 31.823 0.007 0.000 0.641 369 V HN 0.557 nan 8.190 nan 0.000 0.446 370 M N -0.230 119.374 119.600 0.006 0.000 2.539 370 M HA 0.032 4.509 4.480 -0.005 0.000 0.261 370 M C 1.585 177.892 176.300 0.012 0.000 1.069 370 M CA 1.297 56.601 55.300 0.007 0.000 1.081 370 M CB -0.501 32.100 32.600 0.001 0.000 1.412 370 M HN 0.643 nan 8.290 nan 0.000 0.482 371 G N 0.472 109.283 108.800 0.017 0.000 2.136 371 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.242 371 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.242 371 G C 0.868 175.779 174.900 0.019 0.000 0.989 371 G CA 0.378 45.493 45.100 0.025 0.000 0.682 371 G HN 0.354 nan 8.290 nan 0.000 0.522 372 K N -0.208 120.198 120.400 0.010 0.000 2.031 372 K HA 0.042 4.359 4.320 -0.005 0.000 0.205 372 K C 0.739 177.344 176.600 0.008 0.000 1.049 372 K CA 1.533 57.824 56.287 0.006 0.000 0.939 372 K CB -0.105 32.393 32.500 -0.002 0.000 0.717 372 K HN 0.440 nan 8.250 nan 0.000 0.438 373 T N 1.455 116.012 114.554 0.005 0.000 3.078 373 T HA 0.345 4.693 4.350 -0.005 0.000 0.328 373 T C 1.019 175.724 174.700 0.008 0.000 0.987 373 T CA -0.367 61.735 62.100 0.003 0.000 1.049 373 T CB 1.430 70.289 68.868 -0.015 0.000 1.011 373 T HN -0.097 nan 8.240 nan 0.000 0.463 374 L N 1.605 122.851 121.223 0.039 0.000 2.156 374 L HA 0.091 4.428 4.340 -0.005 0.000 0.208 374 L C 1.389 178.236 176.870 -0.038 0.000 1.095 374 L CA 0.690 55.592 54.840 0.104 0.000 0.770 374 L CB -0.007 42.190 42.059 0.230 0.000 0.914 374 L HN 0.677 nan 8.230 nan 0.000 0.439 375 S N -1.290 114.283 115.700 -0.212 0.000 2.607 375 S HA 0.703 5.170 4.470 -0.005 0.000 0.273 375 S C -0.967 173.558 174.600 -0.125 0.000 1.148 375 S CA -0.915 57.029 58.200 -0.427 0.000 0.833 375 S CB 2.058 64.600 63.200 -1.097 0.000 1.130 375 S HN -0.002 nan 8.310 nan 0.000 0.470 376 L N 1.815 123.029 121.223 -0.015 0.000 2.362 376 L HA 0.679 5.017 4.340 -0.005 0.000 0.271 376 L C -1.279 175.795 176.870 0.339 0.000 1.002 376 L CA -1.042 53.878 54.840 0.134 0.000 0.818 376 L CB 1.795 43.949 42.059 0.159 0.000 1.298 376 L HN 0.901 nan 8.230 nan 0.000 0.420 377 Y N -0.145 120.230 120.300 0.124 0.000 2.409 377 Y HA 0.744 5.292 4.550 -0.004 0.000 0.343 377 Y C 0.288 175.895 175.900 -0.489 0.000 0.973 377 Y CA -1.110 56.901 58.100 -0.149 0.000 1.064 377 Y CB 1.302 39.673 38.460 -0.148 0.000 1.207 377 Y HN 0.635 nan 8.280 nan 0.000 0.452 378 S N 2.982 117.945 115.700 -1.228 0.000 2.625 378 S HA 0.160 4.627 4.470 -0.005 0.000 0.258 378 S C -0.039 174.207 174.600 -0.591 0.000 1.256 378 S CA -0.690 56.589 58.200 -1.536 0.000 0.983 378 S CB 0.390 62.430 63.200 -1.932 0.000 1.032 378 S HN 0.916 nan 8.310 nan 0.000 0.572 379 Q N -0.288 119.234 119.800 -0.463 0.000 2.312 379 Q HA 0.470 4.807 4.340 -0.005 0.000 0.236 379 Q C -2.929 172.997 176.000 -0.123 0.000 0.965 379 Q CA -1.972 53.724 55.803 -0.179 0.000 0.894 379 Q CB -0.596 28.084 28.738 -0.096 0.000 1.225 379 Q HN 0.342 nan 8.270 nan 0.000 0.478 380 P HA 0.204 nan 4.420 nan 0.000 0.275 380 P C -1.113 176.102 177.300 -0.142 0.000 1.228 380 P CA -0.146 62.861 63.100 -0.155 0.000 0.786 380 P CB 0.283 31.840 31.700 -0.238 0.000 0.927 381 F N 0.635 120.292 119.950 -0.488 0.000 2.588 381 F HA 0.722 5.247 4.527 -0.005 0.000 0.314 381 F C -1.547 173.935 175.800 -0.531 0.000 1.069 381 F CA -1.535 56.236 58.000 -0.382 0.000 0.931 381 F CB 0.836 39.731 39.000 -0.176 0.000 1.260 381 F HN 0.210 nan 8.300 nan 0.000 0.465 382 Y N -0.387 119.751 120.300 -0.269 0.000 2.562 382 Y HA 0.452 4.999 4.550 -0.005 0.000 0.343 382 Y C 1.429 177.279 175.900 -0.084 0.000 1.025 382 Y CA -0.567 57.402 58.100 -0.218 0.000 1.082 382 Y CB 2.084 40.497 38.460 -0.079 0.000 1.264 382 Y HN 0.782 nan 8.280 nan 0.000 0.478 383 T N -2.311 112.333 114.554 0.150 0.000 3.088 383 T HA 0.470 4.817 4.350 -0.005 0.000 0.259 383 T C 0.590 175.352 174.700 0.103 0.000 1.122 383 T CA 0.597 62.787 62.100 0.151 0.000 1.095 383 T CB -0.300 68.707 68.868 0.231 0.000 0.930 383 T HN 0.943 nan 8.240 nan 0.000 0.508 384 G N -1.342 107.525 108.800 0.111 0.000 2.466 384 G HA2 0.411 4.368 3.960 -0.005 0.000 0.291 384 G HA3 0.411 4.368 3.960 -0.005 0.000 0.291 384 G C -0.366 174.500 174.900 -0.058 0.000 1.460 384 G CA -0.864 44.218 45.100 -0.030 0.000 0.791 384 G HN 0.046 nan 8.290 nan 0.000 0.505 385 Y N -0.635 119.516 120.300 -0.249 0.000 2.283 385 Y HA -0.115 4.432 4.550 -0.005 0.000 0.285 385 Y C 1.283 176.538 175.900 -1.075 0.000 1.176 385 Y CA 1.588 59.229 58.100 -0.766 0.000 1.229 385 Y CB -0.054 37.728 38.460 -1.129 0.000 0.975 385 Y HN 0.324 nan 8.280 nan 0.000 0.537 386 F N -0.888 118.964 119.950 -0.162 0.000 2.677 386 F HA 0.410 4.934 4.527 -0.005 0.000 0.388 386 F C 0.724 176.338 175.800 -0.310 0.000 1.400 386 F CA -0.553 57.135 58.000 -0.519 0.000 1.162 386 F CB 0.305 38.850 39.000 -0.758 0.000 1.135 386 F HN -0.171 nan 8.300 nan 0.000 0.516 387 G N -1.085 107.729 108.800 0.024 0.000 3.119 387 G HA2 0.377 4.335 3.960 -0.005 0.000 0.206 387 G HA3 0.377 4.335 3.960 -0.005 0.000 0.206 387 G C -1.101 173.881 174.900 0.137 0.000 1.313 387 G CA -0.651 44.458 45.100 0.014 0.000 1.010 387 G HN -0.001 nan 8.290 nan 0.000 0.578 388 Y N 0.420 120.820 120.300 0.166 0.000 2.788 388 Y HA 0.173 4.719 4.550 -0.005 0.000 0.341 388 Y C 1.067 177.028 175.900 0.102 0.000 1.258 388 Y CA 0.766 58.967 58.100 0.169 0.000 1.503 388 Y CB 0.566 39.149 38.460 0.205 0.000 1.325 388 Y HN 0.222 nan 8.280 nan 0.000 0.614 389 K N 4.358 124.870 120.400 0.187 0.000 2.235 389 K HA 0.655 4.972 4.320 -0.005 0.000 0.266 389 K C -1.239 175.149 176.600 -0.353 0.000 0.980 389 K CA -0.439 55.719 56.287 -0.216 0.000 0.849 389 K CB 0.587 33.085 32.500 -0.002 0.000 1.098 389 K HN 0.774 nan 8.250 nan 0.000 0.445 390 M N 2.491 121.687 119.600 -0.673 0.000 2.716 390 M HA 0.525 5.002 4.480 -0.005 0.000 0.278 390 M C -0.960 175.080 176.300 -0.433 0.000 1.281 390 M CA -0.983 53.918 55.300 -0.665 0.000 0.814 390 M CB 1.946 34.033 32.600 -0.855 0.000 1.719 390 M HN 0.883 nan 8.290 nan 0.000 0.457 391 C N -0.915 118.271 119.300 -0.190 0.000 3.249 391 C HA 1.008 5.465 4.460 -0.005 0.000 0.350 391 C C -1.443 173.544 174.990 -0.004 0.000 1.431 391 C CA -0.735 58.310 59.018 0.044 0.000 1.209 391 C CB 1.068 28.747 27.740 -0.102 0.000 1.546 391 C HN 1.229 nan 8.230 nan 0.000 0.450 392 A N 0.988 123.744 122.820 -0.106 0.000 2.356 392 A HA 0.955 5.272 4.320 -0.005 0.000 0.323 392 A C -0.606 176.973 177.584 -0.008 0.000 1.119 392 A CA -0.611 51.423 52.037 -0.005 0.000 0.790 392 A CB 1.267 20.296 19.000 0.048 0.000 1.273 392 A HN 1.075 nan 8.150 nan 0.000 0.452 393 R N 0.793 121.433 120.500 0.233 0.000 2.532 393 R HA 0.607 4.944 4.340 -0.005 0.000 0.297 393 R C -1.940 174.619 176.300 0.431 0.000 0.984 393 R CA -0.333 55.944 56.100 0.294 0.000 0.884 393 R CB 2.000 32.424 30.300 0.208 0.000 1.182 393 R HN 0.672 nan 8.270 nan 0.000 0.442 394 V N 4.783 124.910 119.914 0.355 0.000 2.864 394 V HA 0.560 4.677 4.120 -0.005 0.000 0.314 394 V C -1.718 174.394 176.094 0.030 0.000 1.073 394 V CA -0.601 61.852 62.300 0.255 0.000 0.956 394 V CB 1.994 33.893 31.823 0.127 0.000 1.023 394 V HN 0.768 nan 8.190 nan 0.000 0.435 395 Y N 6.008 126.433 120.300 0.207 0.000 2.447 395 Y HA 0.445 4.991 4.550 -0.005 0.000 0.325 395 Y C 0.952 176.906 175.900 0.091 0.000 0.976 395 Y CA -0.556 57.639 58.100 0.158 0.000 1.280 395 Y CB 1.605 40.195 38.460 0.216 0.000 1.104 395 Y HN 0.517 nan 8.280 nan 0.000 0.486 396 L N 1.474 122.756 121.223 0.098 0.000 2.189 396 L HA -0.240 4.098 4.340 -0.005 0.000 0.214 396 L C 1.345 178.258 176.870 0.071 0.000 1.097 396 L CA 1.554 56.405 54.840 0.018 0.000 0.764 396 L CB -0.029 41.922 42.059 -0.180 0.000 0.900 396 L HN 0.588 nan 8.230 nan 0.000 0.436 397 N N -0.264 118.509 118.700 0.122 0.000 2.235 397 N HA 0.216 4.953 4.740 -0.005 0.000 0.231 397 N C 0.063 175.666 175.510 0.154 0.000 1.177 397 N CA 0.640 53.760 53.050 0.118 0.000 0.874 397 N CB 0.761 39.295 38.487 0.077 0.000 1.097 397 N HN 0.251 nan 8.380 nan 0.000 0.518 398 G N 0.669 109.599 108.800 0.217 0.000 2.705 398 G HA2 -0.105 3.852 3.960 -0.005 0.000 0.686 398 G HA3 -0.105 3.852 3.960 -0.005 0.000 0.686 398 G C -1.295 173.632 174.900 0.045 0.000 1.285 398 G CA -0.320 44.882 45.100 0.170 0.000 0.800 398 G HN 0.456 nan 8.290 nan 0.000 0.611 399 D N -0.217 120.153 120.400 -0.051 0.000 2.581 399 D HA 0.777 5.414 4.640 -0.005 0.000 0.232 399 D C 1.159 177.419 176.300 -0.065 0.000 1.143 399 D CA 1.497 55.349 54.000 -0.247 0.000 0.881 399 D CB 1.391 41.795 40.800 -0.659 0.000 1.500 399 D HN 1.992 nan 8.370 nan 0.000 0.458 400 G N 1.698 110.446 108.800 -0.086 0.000 2.652 400 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.318 400 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.318 400 G C 0.744 175.625 174.900 -0.031 0.000 1.295 400 G CA 0.594 45.674 45.100 -0.033 0.000 0.999 400 G HN 0.555 nan 8.290 nan 0.000 0.548 401 M N 2.607 122.192 119.600 -0.025 0.000 2.814 401 M HA 0.239 4.716 4.480 -0.005 0.000 0.203 401 M C 1.763 177.984 176.300 -0.133 0.000 1.193 401 M CA 1.266 56.528 55.300 -0.064 0.000 1.040 401 M CB -1.249 31.319 32.600 -0.053 0.000 1.796 401 M HN 0.957 nan 8.290 nan 0.000 0.454 402 G N -0.886 107.860 108.800 -0.091 0.000 3.531 402 G HA2 0.012 3.970 3.960 -0.005 0.000 0.212 402 G HA3 0.012 3.970 3.960 -0.005 0.000 0.212 402 G C 0.449 175.349 174.900 0.001 0.000 1.146 402 G CA -0.292 44.745 45.100 -0.104 0.000 0.916 402 G HN 0.126 nan 8.290 nan 0.000 0.637 403 K N 1.715 122.111 120.400 -0.007 0.000 2.437 403 K HA 0.293 4.610 4.320 -0.005 0.000 0.277 403 K C 1.424 178.042 176.600 0.029 0.000 1.073 403 K CA 1.106 57.402 56.287 0.015 0.000 1.105 403 K CB 0.329 32.823 32.500 -0.010 0.000 0.881 403 K HN 0.603 nan 8.250 nan 0.000 0.475 404 G N 2.587 111.423 108.800 0.059 0.000 2.320 404 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.242 404 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.242 404 G C 0.859 175.811 174.900 0.087 0.000 1.033 404 G CA 1.001 46.138 45.100 0.061 0.000 0.620 404 G HN 0.644 nan 8.290 nan 0.000 0.517 405 T N -3.560 111.059 114.554 0.107 0.000 3.018 405 T HA 0.407 4.754 4.350 -0.005 0.000 0.246 405 T C 0.965 175.907 174.700 0.404 0.000 1.026 405 T CA 1.043 63.262 62.100 0.198 0.000 1.081 405 T CB 0.274 69.222 68.868 0.133 0.000 0.970 405 T HN 0.680 nan 8.240 nan 0.000 0.475 406 H N -0.434 118.672 119.070 0.060 0.000 2.995 406 H HA 0.711 5.264 4.556 -0.005 0.000 0.305 406 H C -1.339 174.052 175.328 0.104 0.000 1.510 406 H CA -1.305 54.788 56.048 0.074 0.000 1.376 406 H CB 2.251 32.051 29.762 0.064 0.000 1.918 406 H HN 0.092 nan 8.280 nan 0.000 0.709 407 L N 1.026 122.395 121.223 0.244 0.000 2.349 407 L HA 0.398 4.735 4.340 -0.005 0.000 0.278 407 L C -1.031 175.971 176.870 0.221 0.000 0.996 407 L CA -0.399 54.570 54.840 0.214 0.000 0.825 407 L CB 1.330 43.501 42.059 0.187 0.000 1.243 407 L HN 0.430 nan 8.230 nan 0.000 0.412 408 S N 5.887 121.712 115.700 0.208 0.000 2.442 408 S HA 0.545 5.012 4.470 -0.005 0.000 0.297 408 S C -0.666 173.871 174.600 -0.103 0.000 1.131 408 S CA -0.495 57.727 58.200 0.036 0.000 1.092 408 S CB 1.520 64.780 63.200 0.100 0.000 0.998 408 S HN 0.508 nan 8.310 nan 0.000 0.478 409 L N 4.624 125.617 121.223 -0.384 0.000 2.294 409 L HA 0.651 4.988 4.340 -0.005 0.000 0.283 409 L C -1.667 174.967 176.870 -0.393 0.000 1.015 409 L CA -0.442 54.192 54.840 -0.344 0.000 0.831 409 L CB -0.168 41.502 42.059 -0.648 0.000 1.217 409 L HN 0.526 nan 8.230 nan 0.000 0.420 410 F N 4.442 124.518 119.950 0.210 0.000 2.538 410 F HA 0.490 5.015 4.527 -0.004 0.000 0.325 410 F C -0.275 175.713 175.800 0.312 0.000 1.066 410 F CA -0.639 57.517 58.000 0.261 0.000 0.946 410 F CB 1.531 40.663 39.000 0.222 0.000 1.199 410 F HN 0.341 nan 8.300 nan 0.000 0.473 411 F N 1.794 121.996 119.950 0.420 0.000 2.399 411 F HA 0.775 5.299 4.527 -0.005 0.000 0.328 411 F C -0.960 174.961 175.800 0.201 0.000 1.084 411 F CA -1.099 57.104 58.000 0.339 0.000 1.053 411 F CB 1.209 40.535 39.000 0.543 0.000 1.209 411 F HN 0.120 nan 8.300 nan 0.000 0.502 412 V N 6.663 126.220 119.914 -0.595 0.000 2.612 412 V HA 0.283 4.400 4.120 -0.005 0.000 0.301 412 V C -0.588 175.067 176.094 -0.732 0.000 1.059 412 V CA -0.845 61.149 62.300 -0.510 0.000 0.886 412 V CB 1.598 33.250 31.823 -0.286 0.000 1.007 412 V HN 0.512 nan 8.190 nan 0.000 0.426 413 I N 5.775 126.012 120.570 -0.554 0.000 2.337 413 I HA 0.349 4.516 4.170 -0.005 0.000 0.291 413 I C 0.287 176.265 176.117 -0.230 0.000 1.046 413 I CA 0.368 61.421 61.300 -0.411 0.000 1.324 413 I CB 1.106 38.981 38.000 -0.208 0.000 1.409 413 I HN 0.542 nan 8.210 nan 0.000 0.494 414 M N 5.759 125.248 119.600 -0.184 0.000 2.528 414 M HA 0.399 4.876 4.480 -0.005 0.000 0.318 414 M C 0.544 176.852 176.300 0.012 0.000 1.195 414 M CA -0.740 54.492 55.300 -0.113 0.000 1.000 414 M CB 1.509 34.023 32.600 -0.142 0.000 1.615 414 M HN 0.402 nan 8.290 nan 0.000 0.469 415 R N 0.928 121.428 120.500 0.001 0.000 2.401 415 R HA 0.350 4.687 4.340 -0.005 0.000 0.299 415 R C -0.508 175.865 176.300 0.121 0.000 1.064 415 R CA 0.042 56.173 56.100 0.051 0.000 1.000 415 R CB 0.264 30.562 30.300 -0.004 0.000 0.973 415 R HN 0.879 nan 8.270 nan 0.000 0.438 416 G N 2.249 111.179 108.800 0.216 0.000 2.432 416 G HA2 0.127 4.084 3.960 -0.005 0.000 0.331 416 G HA3 0.127 4.084 3.960 -0.005 0.000 0.331 416 G C 0.104 175.153 174.900 0.247 0.000 1.170 416 G CA -0.540 44.731 45.100 0.285 0.000 0.943 416 G HN 0.680 nan 8.290 nan 0.000 0.483 417 E N 0.143 120.496 120.200 0.255 0.000 2.401 417 E HA -0.070 4.277 4.350 -0.005 0.000 0.199 417 E C 0.059 176.538 176.600 -0.201 0.000 1.023 417 E CA 0.968 57.373 56.400 0.009 0.000 0.859 417 E CB 0.038 29.691 29.700 -0.078 0.000 0.780 417 E HN 0.614 nan 8.360 nan 0.000 0.523 418 Y N -0.368 120.020 120.300 0.146 0.000 2.716 418 Y HA 0.185 4.733 4.550 -0.004 0.000 0.260 418 Y C 0.882 176.866 175.900 0.139 0.000 1.141 418 Y CA -0.801 57.367 58.100 0.115 0.000 1.168 418 Y CB 0.437 38.962 38.460 0.109 0.000 1.189 418 Y HN -0.159 nan 8.280 nan 0.000 0.549 419 D N 0.790 121.383 120.400 0.321 0.000 2.264 419 D HA -0.095 4.542 4.640 -0.005 0.000 0.208 419 D C 2.088 178.666 176.300 0.463 0.000 0.966 419 D CA 1.096 55.394 54.000 0.497 0.000 0.864 419 D CB 0.068 41.179 40.800 0.518 0.000 0.933 419 D HN 0.380 nan 8.370 nan 0.000 0.499 420 A N -0.161 122.806 122.820 0.245 0.000 2.216 420 A HA 0.003 4.320 4.320 -0.005 0.000 0.214 420 A C 1.936 179.625 177.584 0.175 0.000 1.160 420 A CA 0.608 52.756 52.037 0.185 0.000 0.725 420 A CB -0.292 18.759 19.000 0.086 0.000 0.784 420 A HN 0.244 nan 8.150 nan 0.000 0.472 421 L N -1.181 120.144 121.223 0.170 0.000 2.701 421 L HA 0.224 4.561 4.340 -0.005 0.000 0.238 421 L C -0.524 176.357 176.870 0.018 0.000 1.106 421 L CA -0.382 54.516 54.840 0.097 0.000 0.898 421 L CB 0.191 42.308 42.059 0.097 0.000 1.188 421 L HN 0.152 nan 8.230 nan 0.000 0.508 422 L N 0.246 121.444 121.223 -0.040 0.000 2.379 422 L HA 0.431 4.768 4.340 -0.005 0.000 0.269 422 L C -2.070 174.543 176.870 -0.428 0.000 1.084 422 L CA -2.037 52.575 54.840 -0.380 0.000 0.802 422 L CB -0.357 41.160 42.059 -0.904 0.000 1.175 422 L HN -0.283 nan 8.230 nan 0.000 0.448 423 P HA 0.140 nan 4.420 nan 0.000 0.270 423 P C -1.469 175.583 177.300 -0.412 0.000 1.223 423 P CA -0.039 62.948 63.100 -0.188 0.000 0.785 423 P CB 0.396 32.057 31.700 -0.064 0.000 0.923 424 W N 0.259 121.687 121.300 0.213 0.000 3.479 424 W HA 0.294 4.952 4.660 -0.003 0.000 0.304 424 W C -1.961 174.651 176.519 0.155 0.000 1.243 424 W CA -1.227 56.254 57.345 0.226 0.000 1.202 424 W CB 0.254 29.839 29.460 0.207 0.000 1.346 424 W HN 0.293 nan 8.180 nan 0.000 0.539 425 P HA 0.149 nan 4.420 nan 0.000 0.272 425 P C -0.759 176.805 177.300 0.441 0.000 1.240 425 P CA -0.280 63.149 63.100 0.548 0.000 0.791 425 P CB 0.775 32.715 31.700 0.400 0.000 0.978 426 F N 2.113 122.280 119.950 0.362 0.000 2.578 426 F HA 0.064 4.588 4.527 -0.005 0.000 0.376 426 F C 1.339 177.097 175.800 -0.069 0.000 1.085 426 F CA 0.201 58.184 58.000 -0.028 0.000 1.260 426 F CB 0.618 39.649 39.000 0.051 0.000 1.095 426 F HN 0.265 nan 8.300 nan 0.000 0.573 427 K N 4.900 124.947 120.400 -0.590 0.000 2.501 427 K HA 0.143 4.460 4.320 -0.005 0.000 0.204 427 K C -0.505 175.765 176.600 -0.551 0.000 1.067 427 K CA -0.058 55.983 56.287 -0.410 0.000 1.060 427 K CB -0.136 32.241 32.500 -0.205 0.000 0.873 427 K HN 0.581 nan 8.250 nan 0.000 0.540 428 Q N 1.825 120.997 119.800 -1.047 0.000 2.392 428 Q HA 0.098 4.435 4.340 -0.005 0.000 0.262 428 Q C -0.321 175.470 176.000 -0.348 0.000 1.003 428 Q CA 0.181 55.588 55.803 -0.660 0.000 0.888 428 Q CB 1.125 29.420 28.738 -0.739 0.000 1.260 428 Q HN 0.178 nan 8.270 nan 0.000 0.435 429 K N 1.225 121.482 120.400 -0.239 0.000 2.368 429 K HA 0.236 4.553 4.320 -0.005 0.000 0.282 429 K C -0.995 175.434 176.600 -0.285 0.000 1.035 429 K CA -0.188 55.974 56.287 -0.208 0.000 0.973 429 K CB 0.549 32.955 32.500 -0.157 0.000 0.957 429 K HN 0.309 nan 8.250 nan 0.000 0.474 430 V N 3.814 123.428 119.914 -0.499 0.000 2.448 430 V HA 0.215 4.332 4.120 -0.005 0.000 0.295 430 V C -0.425 175.215 176.094 -0.757 0.000 1.025 430 V CA -0.715 61.137 62.300 -0.748 0.000 0.859 430 V CB 1.902 32.956 31.823 -1.281 0.000 0.988 430 V HN 0.832 nan 8.190 nan 0.000 0.431 431 T N 6.759 121.056 114.554 -0.428 0.000 2.772 431 T HA 0.598 4.945 4.350 -0.005 0.000 0.288 431 T C -0.293 174.285 174.700 -0.204 0.000 0.994 431 T CA -0.192 61.741 62.100 -0.279 0.000 0.951 431 T CB 0.596 69.380 68.868 -0.140 0.000 0.933 431 T HN 0.325 nan 8.240 nan 0.000 0.447 432 L N 5.252 126.387 121.223 -0.147 0.000 2.343 432 L HA 0.796 5.133 4.340 -0.005 0.000 0.275 432 L C 0.086 176.984 176.870 0.046 0.000 1.056 432 L CA -0.711 54.068 54.840 -0.101 0.000 0.804 432 L CB 1.159 43.140 42.059 -0.131 0.000 1.203 432 L HN 0.634 nan 8.230 nan 0.000 0.440 433 M N 2.669 122.254 119.600 -0.026 0.000 2.660 433 M HA 0.418 4.895 4.480 -0.005 0.000 0.281 433 M C -2.294 174.068 176.300 0.104 0.000 1.131 433 M CA -0.780 54.652 55.300 0.221 0.000 0.858 433 M CB 2.106 34.803 32.600 0.162 0.000 1.732 433 M HN 0.339 nan 8.290 nan 0.000 0.516 434 L N 3.000 124.358 121.223 0.225 0.000 2.305 434 L HA 0.646 4.983 4.340 -0.005 0.000 0.284 434 L C -0.926 175.992 176.870 0.080 0.000 1.013 434 L CA -0.433 54.467 54.840 0.100 0.000 0.819 434 L CB 1.750 43.856 42.059 0.078 0.000 1.227 434 L HN 0.813 nan 8.230 nan 0.000 0.417 435 M N 2.949 122.589 119.600 0.066 0.000 2.243 435 M HA 0.179 4.657 4.480 -0.005 0.000 0.341 435 M C -0.193 176.319 176.300 0.353 0.000 1.130 435 M CA 0.012 55.341 55.300 0.048 0.000 1.162 435 M CB 0.078 32.617 32.600 -0.101 0.000 1.497 435 M HN 0.559 nan 8.290 nan 0.000 0.456 436 D N 2.071 122.805 120.400 0.557 0.000 2.443 436 D HA 0.188 4.825 4.640 -0.005 0.000 0.221 436 D C 0.359 176.780 176.300 0.202 0.000 1.097 436 D CA -0.053 54.202 54.000 0.425 0.000 0.865 436 D CB 0.560 41.543 40.800 0.305 0.000 1.034 436 D HN 0.508 nan 8.370 nan 0.000 0.511 437 Q N 2.088 121.966 119.800 0.129 0.000 2.557 437 Q HA 0.105 4.442 4.340 -0.005 0.000 0.217 437 Q C 1.112 177.113 176.000 0.001 0.000 0.978 437 Q CA 0.067 55.903 55.803 0.056 0.000 0.950 437 Q CB 0.369 29.156 28.738 0.082 0.000 0.991 437 Q HN 0.512 nan 8.270 nan 0.000 0.533 438 G N 0.536 109.315 108.800 -0.036 0.000 2.611 438 G HA2 0.069 4.027 3.960 -0.005 0.000 0.273 438 G HA3 0.069 4.027 3.960 -0.005 0.000 0.273 438 G C 0.787 175.657 174.900 -0.049 0.000 1.305 438 G CA 0.037 45.094 45.100 -0.072 0.000 1.010 438 G HN 0.279 nan 8.290 nan 0.000 0.509 439 S N -1.748 113.918 115.700 -0.057 0.000 2.501 439 S HA 0.009 4.476 4.470 -0.005 0.000 0.220 439 S C 1.955 176.521 174.600 -0.058 0.000 0.997 439 S CA 0.972 59.143 58.200 -0.048 0.000 0.919 439 S CB 0.274 63.448 63.200 -0.043 0.000 0.778 439 S HN 0.288 nan 8.310 nan 0.000 0.523 440 S N 1.265 116.920 115.700 -0.075 0.000 2.558 440 S HA 0.228 4.695 4.470 -0.005 0.000 0.217 440 S C 0.118 174.642 174.600 -0.127 0.000 0.975 440 S CA -0.283 57.864 58.200 -0.088 0.000 0.912 440 S CB -0.159 62.989 63.200 -0.086 0.000 0.776 440 S HN 0.353 nan 8.310 nan 0.000 0.526 441 R N 1.073 121.495 120.500 -0.130 0.000 3.264 441 R HA -0.146 4.191 4.340 -0.005 0.000 0.251 441 R C -0.309 175.709 176.300 -0.471 0.000 0.971 441 R CA 0.274 56.222 56.100 -0.252 0.000 0.658 441 R CB -1.867 28.279 30.300 -0.256 0.000 1.095 441 R HN 0.263 nan 8.270 nan 0.000 0.443 442 R N 2.166 122.546 120.500 -0.200 0.000 2.891 442 R HA 0.094 4.431 4.340 -0.005 0.000 0.248 442 R C -0.281 176.075 176.300 0.094 0.000 1.439 442 R CA -0.221 55.816 56.100 -0.105 0.000 1.288 442 R CB 0.016 30.301 30.300 -0.026 0.000 1.212 442 R HN 0.131 nan 8.270 nan 0.000 0.605 443 H N 3.607 122.750 119.070 0.121 0.000 2.803 443 H HA 0.059 4.612 4.556 -0.005 0.000 0.330 443 H C 0.059 175.433 175.328 0.077 0.000 1.057 443 H CA -0.147 55.978 56.048 0.129 0.000 1.458 443 H CB 0.553 30.361 29.762 0.077 0.000 1.470 443 H HN 0.363 nan 8.280 nan 0.000 0.560 444 L N 2.801 124.110 121.223 0.143 0.000 2.281 444 L HA 0.468 4.805 4.340 -0.005 0.000 0.285 444 L C 1.000 177.905 176.870 0.058 0.000 1.074 444 L CA -0.107 54.709 54.840 -0.039 0.000 0.817 444 L CB 1.122 43.003 42.059 -0.296 0.000 1.168 444 L HN 0.710 nan 8.230 nan 0.000 0.434 445 G N 1.699 110.506 108.800 0.012 0.000 2.720 445 G HA2 0.468 4.425 3.960 -0.005 0.000 0.295 445 G HA3 0.468 4.425 3.960 -0.005 0.000 0.295 445 G C -2.243 172.713 174.900 0.094 0.000 1.437 445 G CA -0.273 44.930 45.100 0.171 0.000 0.886 445 G HN 0.382 nan 8.290 nan 0.000 0.509 446 D N -0.654 119.890 120.400 0.239 0.000 2.547 446 D HA 0.764 5.401 4.640 -0.005 0.000 0.231 446 D C -0.665 175.673 176.300 0.064 0.000 1.099 446 D CA -0.293 53.796 54.000 0.149 0.000 0.901 446 D CB 2.359 43.298 40.800 0.231 0.000 1.478 446 D HN 0.723 nan 8.370 nan 0.000 0.471 447 A N 1.897 124.725 122.820 0.012 0.000 2.385 447 A HA 0.607 4.924 4.320 -0.005 0.000 0.290 447 A C -1.035 176.532 177.584 -0.027 0.000 1.094 447 A CA -0.731 51.237 52.037 -0.116 0.000 0.729 447 A CB 0.135 19.077 19.000 -0.097 0.000 1.194 447 A HN 0.378 nan 8.150 nan 0.000 0.442 448 F N 0.513 120.461 119.950 -0.003 0.000 2.572 448 F HA 0.933 5.457 4.527 -0.005 0.000 0.342 448 F C -0.186 175.573 175.800 -0.067 0.000 1.064 448 F CA -1.893 56.101 58.000 -0.009 0.000 1.008 448 F CB 1.183 40.205 39.000 0.036 0.000 1.303 448 F HN 0.322 nan 8.300 nan 0.000 0.492 449 K N 1.678 122.278 120.400 0.333 0.000 2.535 449 K HA 0.529 4.846 4.320 -0.005 0.000 0.253 449 K C -2.946 173.679 176.600 0.043 0.000 0.953 449 K CA -2.326 54.035 56.287 0.122 0.000 0.863 449 K CB 0.927 33.448 32.500 0.036 0.000 1.111 449 K HN 0.344 nan 8.250 nan 0.000 0.431 450 P HA -0.151 nan 4.420 nan 0.000 0.266 450 P C -0.970 176.203 177.300 -0.211 0.000 1.162 450 P CA 0.355 63.056 63.100 -0.664 0.000 0.758 450 P CB 0.397 31.627 31.700 -0.783 0.000 0.774 451 D N 4.072 124.493 120.400 0.034 0.000 2.441 451 D HA 0.158 4.795 4.640 -0.005 0.000 0.221 451 D C -1.562 174.886 176.300 0.247 0.000 1.156 451 D CA -2.381 51.724 54.000 0.176 0.000 0.896 451 D CB 0.355 41.285 40.800 0.216 0.000 1.028 451 D HN 0.081 nan 8.370 nan 0.000 0.509 452 P HA -0.196 nan 4.420 nan 0.000 0.220 452 P C 0.347 177.754 177.300 0.179 0.000 1.155 452 P CA 1.440 64.642 63.100 0.171 0.000 0.880 452 P CB 0.157 31.922 31.700 0.108 0.000 0.790 453 N N -1.750 117.034 118.700 0.139 0.000 2.515 453 N HA -0.015 4.722 4.740 -0.005 0.000 0.185 453 N C 0.515 176.091 175.510 0.110 0.000 1.109 453 N CA 0.194 53.309 53.050 0.109 0.000 0.903 453 N CB -0.214 38.319 38.487 0.077 0.000 0.969 453 N HN 0.058 nan 8.380 nan 0.000 0.450 454 S N -0.086 115.710 115.700 0.161 0.000 2.565 454 S HA 0.113 4.581 4.470 -0.005 0.000 0.276 454 S C 1.268 175.905 174.600 0.063 0.000 1.326 454 S CA -0.713 57.556 58.200 0.115 0.000 1.045 454 S CB 0.561 63.866 63.200 0.175 0.000 0.918 454 S HN 0.363 nan 8.310 nan 0.000 0.505 455 S N 3.267 118.952 115.700 -0.026 0.000 2.603 455 S HA -0.005 4.462 4.470 -0.005 0.000 0.229 455 S C 1.439 175.947 174.600 -0.154 0.000 0.972 455 S CA 0.541 58.704 58.200 -0.062 0.000 0.935 455 S CB -0.134 63.023 63.200 -0.073 0.000 0.769 455 S HN 0.555 nan 8.310 nan 0.000 0.536 456 S N 0.741 116.254 115.700 -0.311 0.000 2.496 456 S HA 0.291 4.758 4.470 -0.005 0.000 0.224 456 S C 0.142 174.315 174.600 -0.711 0.000 0.996 456 S CA 0.228 58.066 58.200 -0.605 0.000 0.927 456 S CB -0.242 62.407 63.200 -0.919 0.000 0.774 456 S HN 0.649 nan 8.310 nan 0.000 0.524 457 F N 1.778 121.801 119.950 0.122 0.000 2.735 457 F HA 0.359 4.883 4.527 -0.005 0.000 0.304 457 F C 0.243 176.260 175.800 0.362 0.000 1.119 457 F CA -0.987 57.165 58.000 0.254 0.000 1.280 457 F CB -0.059 39.132 39.000 0.317 0.000 0.994 457 F HN -0.064 nan 8.300 nan 0.000 0.520 458 K N -0.396 120.176 120.400 0.286 0.000 2.166 458 K HA 0.373 4.691 4.320 -0.005 0.000 0.245 458 K C -0.191 176.318 176.600 -0.152 0.000 0.967 458 K CA -1.040 55.365 56.287 0.196 0.000 0.863 458 K CB 0.966 33.505 32.500 0.066 0.000 1.107 458 K HN -0.052 nan 8.250 nan 0.000 0.436 459 K N 2.132 122.167 120.400 -0.608 0.000 2.477 459 K HA -0.018 4.299 4.320 -0.005 0.000 0.275 459 K C -2.010 174.159 176.600 -0.718 0.000 1.054 459 K CA -0.790 54.599 56.287 -1.496 0.000 1.135 459 K CB -0.262 31.460 32.500 -1.298 0.000 0.854 459 K HN 0.440 nan 8.250 nan 0.000 0.484 460 P HA -0.072 nan 4.420 nan 0.000 0.269 460 P C -0.249 176.918 177.300 -0.223 0.000 1.205 460 P CA 0.081 63.011 63.100 -0.283 0.000 0.780 460 P CB 0.787 32.388 31.700 -0.166 0.000 0.858 461 T N -0.647 113.812 114.554 -0.158 0.000 3.174 461 T HA 0.247 4.594 4.350 -0.005 0.000 0.252 461 T C 0.802 175.443 174.700 -0.099 0.000 0.984 461 T CA 0.629 62.654 62.100 -0.124 0.000 1.113 461 T CB -0.102 68.699 68.868 -0.112 0.000 1.088 461 T HN 0.514 nan 8.240 nan 0.000 0.442 462 G N 0.443 109.183 108.800 -0.101 0.000 2.671 462 G HA2 0.394 4.351 3.960 -0.005 0.000 0.275 462 G HA3 0.394 4.351 3.960 -0.005 0.000 0.275 462 G C 0.511 175.357 174.900 -0.090 0.000 1.368 462 G CA -0.234 44.812 45.100 -0.089 0.000 1.044 462 G HN 0.033 nan 8.290 nan 0.000 0.543 463 E N -0.477 119.668 120.200 -0.091 0.000 2.070 463 E HA -0.121 4.226 4.350 -0.005 0.000 0.197 463 E C 1.031 177.562 176.600 -0.116 0.000 1.004 463 E CA 1.343 57.687 56.400 -0.092 0.000 0.805 463 E CB -0.229 29.408 29.700 -0.105 0.000 0.744 463 E HN 0.518 nan 8.360 nan 0.000 0.451 464 M N -0.580 118.930 119.600 -0.149 0.000 2.371 464 M HA 0.387 4.864 4.480 -0.005 0.000 0.287 464 M C -0.548 175.645 176.300 -0.180 0.000 1.149 464 M CA -0.496 54.699 55.300 -0.176 0.000 0.929 464 M CB 2.083 34.547 32.600 -0.227 0.000 1.683 464 M HN -0.287 nan 8.290 nan 0.000 0.470 465 N N 1.579 120.168 118.700 -0.185 0.000 2.229 465 N HA 0.360 5.097 4.740 -0.005 0.000 0.242 465 N C -0.607 174.776 175.510 -0.211 0.000 1.327 465 N CA -0.470 52.465 53.050 -0.192 0.000 0.896 465 N CB 0.733 39.095 38.487 -0.207 0.000 1.129 465 N HN 0.552 nan 8.380 nan 0.000 0.490 466 I N 1.392 121.834 120.570 -0.212 0.000 2.517 466 I HA 0.050 4.218 4.170 -0.005 0.000 0.285 466 I C 0.792 176.764 176.117 -0.243 0.000 1.106 466 I CA -0.412 60.761 61.300 -0.212 0.000 1.402 466 I CB 0.280 38.166 38.000 -0.191 0.000 1.399 466 I HN 0.527 nan 8.210 nan 0.000 0.535 467 A N 5.333 128.022 122.820 -0.219 0.000 2.583 467 A HA 0.259 4.576 4.320 -0.005 0.000 0.231 467 A C 0.322 177.841 177.584 -0.109 0.000 1.065 467 A CA 0.331 52.277 52.037 -0.151 0.000 0.760 467 A CB 0.327 19.247 19.000 -0.133 0.000 1.001 467 A HN 0.679 nan 8.150 nan 0.000 0.509 468 S N 0.181 115.965 115.700 0.139 0.000 2.566 468 S HA 0.696 5.163 4.470 -0.005 0.000 0.273 468 S C 0.013 174.857 174.600 0.405 0.000 1.157 468 S CA 0.510 58.843 58.200 0.222 0.000 0.938 468 S CB 0.998 64.140 63.200 -0.096 0.000 1.087 468 S HN 2.246 nan 8.310 nan 0.000 0.474 469 G N 2.090 111.130 108.800 0.400 0.000 2.927 469 G HA2 0.263 4.220 3.960 -0.005 0.000 0.111 469 G HA3 0.263 4.220 3.960 -0.005 0.000 0.111 469 G C -1.294 173.670 174.900 0.107 0.000 1.198 469 G CA 0.318 45.563 45.100 0.241 0.000 1.382 469 G HN 1.043 nan 8.290 nan 0.000 0.663 470 C N 2.269 121.526 119.300 -0.072 0.000 2.335 470 C HA 0.528 4.985 4.460 -0.005 0.000 0.318 470 C C -1.578 173.290 174.990 -0.203 0.000 1.150 470 C CA -0.852 58.169 59.018 0.005 0.000 1.466 470 C CB 1.448 29.369 27.740 0.302 0.000 2.024 470 C HN 0.459 nan 8.230 nan 0.000 0.429 471 P HA -0.063 nan 4.420 nan 0.000 0.223 471 P C 0.823 178.169 177.300 0.076 0.000 1.151 471 P CA 1.221 64.310 63.100 -0.018 0.000 0.787 471 P CB 0.108 31.886 31.700 0.130 0.000 0.788 472 V N -5.356 114.640 119.914 0.138 0.000 2.759 472 V HA 0.306 4.423 4.120 -0.005 0.000 0.342 472 V C 1.062 177.350 176.094 0.323 0.000 1.228 472 V CA -0.598 61.899 62.300 0.328 0.000 1.302 472 V CB -1.338 30.592 31.823 0.178 0.000 1.496 472 V HN -0.117 nan 8.190 nan 0.000 0.628 473 F N 2.146 122.142 119.950 0.076 0.000 1.997 473 F HA 0.052 4.576 4.527 -0.005 0.000 0.296 473 F C 0.964 176.731 175.800 -0.055 0.000 1.160 473 F CA 2.031 60.030 58.000 -0.002 0.000 1.176 473 F CB 0.361 39.336 39.000 -0.042 0.000 0.964 473 F HN 0.176 nan 8.300 nan 0.000 0.484 474 V N 0.204 120.094 119.914 -0.041 0.000 2.680 474 V HA 0.647 4.764 4.120 -0.005 0.000 0.309 474 V C -0.299 175.565 176.094 -0.384 0.000 1.052 474 V CA -0.973 61.177 62.300 -0.250 0.000 0.908 474 V CB 1.037 32.787 31.823 -0.120 0.000 1.001 474 V HN 0.397 nan 8.190 nan 0.000 0.431 475 A N 2.751 125.256 122.820 -0.525 0.000 2.409 475 A HA 0.313 4.630 4.320 -0.005 0.000 0.267 475 A C 0.985 178.471 177.584 -0.164 0.000 1.127 475 A CA -0.147 51.553 52.037 -0.562 0.000 0.795 475 A CB 0.260 19.037 19.000 -0.373 0.000 1.061 475 A HN 0.961 nan 8.150 nan 0.000 0.502 476 Q N 1.386 121.166 119.800 -0.032 0.000 2.248 476 Q HA -0.166 4.171 4.340 -0.005 0.000 0.208 476 Q C 1.648 177.679 176.000 0.051 0.000 0.984 476 Q CA 2.168 58.007 55.803 0.061 0.000 0.875 476 Q CB -0.238 28.567 28.738 0.112 0.000 0.910 476 Q HN 0.926 nan 8.270 nan 0.000 0.433 477 T N 0.251 114.822 114.554 0.028 0.000 2.674 477 T HA -0.128 4.219 4.350 -0.005 0.000 0.265 477 T C 2.011 176.728 174.700 0.028 0.000 1.039 477 T CA 1.443 63.562 62.100 0.030 0.000 1.150 477 T CB -0.287 68.595 68.868 0.023 0.000 0.864 477 T HN 0.067 nan 8.240 nan 0.000 0.427 478 V N 1.889 121.809 119.914 0.010 0.000 2.219 478 V HA -0.172 3.945 4.120 -0.005 0.000 0.248 478 V C 2.407 178.576 176.094 0.124 0.000 1.053 478 V CA 1.752 64.081 62.300 0.047 0.000 1.009 478 V CB -1.010 30.817 31.823 0.007 0.000 0.636 478 V HN 0.301 nan 8.190 nan 0.000 0.445 479 L N 0.401 121.680 121.223 0.094 0.000 1.965 479 L HA -0.292 4.045 4.340 -0.005 0.000 0.226 479 L C 2.435 179.374 176.870 0.115 0.000 1.083 479 L CA 2.500 57.426 54.840 0.144 0.000 0.790 479 L CB -0.910 41.168 42.059 0.032 0.000 0.898 479 L HN 0.386 nan 8.230 nan 0.000 0.439 480 E N -0.787 119.439 120.200 0.043 0.000 2.333 480 E HA -0.135 4.213 4.350 -0.005 0.000 0.198 480 E C 0.145 176.751 176.600 0.009 0.000 1.007 480 E CA 0.759 57.164 56.400 0.008 0.000 0.845 480 E CB -0.032 29.701 29.700 0.056 0.000 0.766 480 E HN 0.494 nan 8.360 nan 0.000 0.507 481 N N 0.400 119.114 118.700 0.024 0.000 3.040 481 N HA 0.228 4.965 4.740 -0.005 0.000 0.305 481 N C -0.511 174.988 175.510 -0.020 0.000 1.611 481 N CA 0.103 53.154 53.050 0.002 0.000 1.049 481 N CB 1.356 39.848 38.487 0.009 0.000 1.342 481 N HN 0.080 nan 8.380 nan 0.000 0.497 482 G N -1.032 107.734 108.800 -0.057 0.000 2.488 482 G HA2 0.170 4.127 3.960 -0.005 0.000 0.301 482 G HA3 0.170 4.127 3.960 -0.005 0.000 0.301 482 G C -0.058 174.703 174.900 -0.231 0.000 1.339 482 G CA -0.560 44.434 45.100 -0.178 0.000 0.803 482 G HN 0.042 nan 8.290 nan 0.000 0.482 483 T N -1.247 113.075 114.554 -0.387 0.000 3.278 483 T HA 0.180 4.527 4.350 -0.005 0.000 0.251 483 T C 0.938 175.494 174.700 -0.240 0.000 1.039 483 T CA 0.184 62.123 62.100 -0.268 0.000 0.935 483 T CB -0.339 68.398 68.868 -0.218 0.000 1.034 483 T HN 0.365 nan 8.240 nan 0.000 0.575 484 Y N 1.427 121.708 120.300 -0.031 0.000 2.314 484 Y HA 0.337 4.884 4.550 -0.005 0.000 0.293 484 Y C 1.241 177.107 175.900 -0.056 0.000 1.129 484 Y CA -0.747 57.340 58.100 -0.021 0.000 1.201 484 Y CB -0.100 38.339 38.460 -0.035 0.000 0.999 484 Y HN 0.329 nan 8.280 nan 0.000 0.541 485 I N 1.585 122.157 120.570 0.003 0.000 2.312 485 I HA 0.249 4.417 4.170 -0.005 0.000 0.290 485 I C -0.206 175.884 176.117 -0.045 0.000 1.008 485 I CA -0.563 60.680 61.300 -0.094 0.000 1.226 485 I CB 1.303 39.150 38.000 -0.254 0.000 1.371 485 I HN -0.076 nan 8.210 nan 0.000 0.468 486 K N 4.911 125.310 120.400 -0.002 0.000 2.464 486 K HA 0.299 4.617 4.320 -0.005 0.000 0.253 486 K C -0.642 175.974 176.600 0.026 0.000 0.933 486 K CA -0.449 55.848 56.287 0.017 0.000 0.801 486 K CB 1.481 34.008 32.500 0.046 0.000 1.271 486 K HN 0.553 nan 8.250 nan 0.000 0.430 487 D N 2.519 122.930 120.400 0.018 0.000 2.837 487 D HA -0.207 4.430 4.640 -0.005 0.000 0.230 487 D C -0.845 175.459 176.300 0.006 0.000 1.152 487 D CA 1.686 55.697 54.000 0.018 0.000 0.736 487 D CB -0.728 40.093 40.800 0.036 0.000 1.084 487 D HN 0.872 nan 8.370 nan 0.000 0.429 488 D N -0.916 119.485 120.400 0.001 0.000 2.723 488 D HA -0.213 4.424 4.640 -0.005 0.000 0.236 488 D C -0.841 175.459 176.300 0.000 0.000 1.138 488 D CA 1.837 55.846 54.000 0.015 0.000 0.676 488 D CB -0.809 40.007 40.800 0.027 0.000 1.069 488 D HN 0.445 nan 8.370 nan 0.000 0.430 489 T N -0.949 113.576 114.554 -0.048 0.000 3.097 489 T HA 0.558 4.905 4.350 -0.005 0.000 0.332 489 T C -0.442 174.153 174.700 -0.175 0.000 1.269 489 T CA -0.459 61.562 62.100 -0.132 0.000 1.076 489 T CB 0.814 69.564 68.868 -0.198 0.000 1.209 489 T HN 0.484 nan 8.240 nan 0.000 0.474 490 I N 0.692 121.111 120.570 -0.251 0.000 2.797 490 I HA 0.904 5.071 4.170 -0.005 0.000 0.307 490 I C -1.674 174.233 176.117 -0.350 0.000 1.033 490 I CA -1.376 59.826 61.300 -0.163 0.000 1.071 490 I CB 1.937 39.865 38.000 -0.120 0.000 1.255 490 I HN 0.511 nan 8.210 nan 0.000 0.445 491 F N 4.160 124.064 119.950 -0.077 0.000 2.493 491 F HA 0.614 5.138 4.527 -0.005 0.000 0.329 491 F C -0.101 175.653 175.800 -0.077 0.000 1.126 491 F CA -0.529 57.423 58.000 -0.081 0.000 0.937 491 F CB 1.758 40.729 39.000 -0.048 0.000 1.146 491 F HN 0.248 nan 8.300 nan 0.000 0.442 492 I N 3.162 123.777 120.570 0.075 0.000 2.460 492 I HA 0.428 4.595 4.170 -0.005 0.000 0.298 492 I C -0.466 175.709 176.117 0.096 0.000 0.989 492 I CA -0.880 60.456 61.300 0.060 0.000 1.173 492 I CB 2.136 40.163 38.000 0.044 0.000 1.338 492 I HN 0.512 nan 8.210 nan 0.000 0.456 493 K N 4.892 125.301 120.400 0.015 0.000 2.427 493 K HA 0.712 5.029 4.320 -0.005 0.000 0.252 493 K C -1.819 174.734 176.600 -0.079 0.000 0.931 493 K CA -0.523 55.743 56.287 -0.036 0.000 0.793 493 K CB 2.289 34.754 32.500 -0.059 0.000 1.211 493 K HN 0.381 nan 8.250 nan 0.000 0.426 494 V N 5.119 124.943 119.914 -0.151 0.000 2.769 494 V HA 0.559 4.676 4.120 -0.005 0.000 0.312 494 V C -0.567 175.450 176.094 -0.129 0.000 1.061 494 V CA -0.833 61.379 62.300 -0.147 0.000 0.931 494 V CB 1.877 33.601 31.823 -0.165 0.000 1.010 494 V HN 0.702 nan 8.190 nan 0.000 0.433 495 I N 3.687 124.216 120.570 -0.068 0.000 2.497 495 I HA 0.391 4.558 4.170 -0.005 0.000 0.284 495 I C -0.794 175.320 176.117 -0.005 0.000 1.060 495 I CA -0.610 60.682 61.300 -0.013 0.000 1.071 495 I CB 2.037 40.014 38.000 -0.039 0.000 1.216 495 I HN 0.268 nan 8.210 nan 0.000 0.442 496 V N 4.164 124.155 119.914 0.129 0.000 2.481 496 V HA 0.161 4.278 4.120 -0.005 0.000 0.286 496 V C -0.047 176.067 176.094 0.033 0.000 1.042 496 V CA -0.456 61.898 62.300 0.090 0.000 0.928 496 V CB 1.793 33.777 31.823 0.269 0.000 0.986 496 V HN 0.666 nan 8.190 nan 0.000 0.462 497 D N 2.849 123.221 120.400 -0.046 0.000 2.352 497 D HA 0.173 4.810 4.640 -0.005 0.000 0.245 497 D C 1.240 177.510 176.300 -0.049 0.000 1.224 497 D CA 0.113 54.080 54.000 -0.055 0.000 0.879 497 D CB 1.076 41.820 40.800 -0.094 0.000 1.057 497 D HN 0.740 nan 8.370 nan 0.000 0.491 498 T N -0.163 114.385 114.554 -0.011 0.000 3.107 498 T HA -0.023 4.324 4.350 -0.005 0.000 0.249 498 T C 1.913 176.602 174.700 -0.019 0.000 1.096 498 T CA 0.044 62.144 62.100 -0.000 0.000 1.012 498 T CB 0.118 69.002 68.868 0.026 0.000 0.977 498 T HN 0.236 nan 8.240 nan 0.000 0.527 499 S N 1.590 117.271 115.700 -0.031 0.000 2.392 499 S HA -0.213 4.254 4.470 -0.005 0.000 0.232 499 S C 1.519 176.099 174.600 -0.035 0.000 1.041 499 S CA 1.812 59.993 58.200 -0.032 0.000 1.026 499 S CB -0.515 62.663 63.200 -0.037 0.000 0.845 499 S HN 0.617 nan 8.310 nan 0.000 0.465 500 D N 1.554 121.924 120.400 -0.049 0.000 2.196 500 D HA 0.088 4.725 4.640 -0.005 0.000 0.228 500 D C 1.112 177.391 176.300 -0.035 0.000 1.028 500 D CA 0.630 54.601 54.000 -0.048 0.000 0.924 500 D CB -1.070 39.688 40.800 -0.071 0.000 1.025 500 D HN 0.568 nan 8.370 nan 0.000 0.438 501 L N 0.632 121.833 121.223 -0.036 0.000 2.637 501 L HA -0.051 4.287 4.340 -0.005 0.000 0.323 501 L C -1.937 174.922 176.870 -0.018 0.000 1.289 501 L CA -0.878 53.948 54.840 -0.023 0.000 0.847 501 L CB -1.487 40.574 42.059 0.003 0.000 1.070 501 L HN 0.030 nan 8.230 nan 0.000 0.548 502 P HA -0.286 nan 4.420 nan 0.000 0.299 502 P C -1.025 176.272 177.300 -0.004 0.000 1.967 502 P CA 1.208 64.300 63.100 -0.013 0.000 1.762 502 P CB -0.017 31.673 31.700 -0.016 0.000 0.245 503 D N -3.541 116.861 120.400 0.003 0.000 7.046 503 D HA -0.054 4.583 4.640 -0.005 0.000 0.240 503 D C -1.918 174.386 176.300 0.006 0.000 1.997 503 D CA -0.338 53.667 54.000 0.008 0.000 1.843 503 D CB -1.187 39.616 40.800 0.005 0.000 0.699 503 D HN 0.280 nan 8.370 nan 0.000 0.406 504 P HA 0.000 nan 4.420 nan 0.000 0.216 504 P CA 0.000 63.104 63.100 0.007 0.000 0.800 504 P CB 0.000 31.706 31.700 0.009 0.000 0.726