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 1q4o_1_A DATA FIRST_RESID 372 DATA SEQUENCE CHLSDMLQQL HSVNASKPSE RGLVRQEEAE DPACIPIFWV SKWVDYSDKY DATA SEQUENCE GLGYQLCDNS VGVLFNDSTR LILYNDGDSL QYIERDGTES YLTVSSHPNS DATA SEQUENCE LMKKITLLKY FRNYMSEHLL KXXXXXXXXX XXXXXXLPYL RTWFRTRSAI DATA SEQUENCE ILHLSNGSVQ INFFQDHTKL ILCPLMAAVT YIDEKRDFRT YRLSLLEEYG DATA SEQUENCE CCKELASRLR YARTMVDKLL SS 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 372 C HA 0.000 nan 4.460 nan 0.000 0.325 372 C C 0.000 175.120 174.990 0.217 0.000 1.270 372 C CA 0.000 59.081 59.018 0.106 0.000 1.963 372 C CB 0.000 27.800 27.740 0.100 0.000 2.134 373 H N -0.398 118.697 119.070 0.041 0.000 2.967 373 H HA 0.190 4.724 4.556 -0.037 0.000 0.279 373 H C -0.341 174.992 175.328 0.009 0.000 1.227 373 H CA -0.381 55.687 56.048 0.033 0.000 1.549 373 H CB 0.668 30.442 29.762 0.020 0.000 1.984 373 H HN 0.499 nan 8.280 nan 0.000 0.505 374 L N 1.138 122.258 121.223 -0.173 0.000 2.109 374 L HA -0.122 4.196 4.340 -0.037 0.000 0.207 374 L C 2.175 178.959 176.870 -0.145 0.000 1.086 374 L CA 1.483 56.201 54.840 -0.203 0.000 0.760 374 L CB -0.371 41.503 42.059 -0.309 0.000 0.910 374 L HN 0.485 nan 8.230 nan 0.000 0.437 375 S N -0.182 115.427 115.700 -0.152 0.000 2.370 375 S HA -0.206 4.242 4.470 -0.037 0.000 0.226 375 S C 1.480 176.099 174.600 0.031 0.000 1.033 375 S CA 1.518 59.702 58.200 -0.027 0.000 1.011 375 S CB -0.393 62.849 63.200 0.069 0.000 0.852 375 S HN 0.432 nan 8.310 nan 0.000 0.457 376 D N 1.188 121.637 120.400 0.082 0.000 2.117 376 D HA -0.049 4.569 4.640 -0.037 0.000 0.197 376 D C 1.814 178.128 176.300 0.023 0.000 0.987 376 D CA 0.829 54.869 54.000 0.066 0.000 0.829 376 D CB -0.362 40.490 40.800 0.087 0.000 0.961 376 D HN 0.334 nan 8.370 nan 0.000 0.460 377 M N 0.031 119.630 119.600 -0.000 0.000 2.117 377 M HA -0.158 4.300 4.480 -0.037 0.000 0.262 377 M C 2.026 178.280 176.300 -0.076 0.000 1.065 377 M CA 1.035 56.314 55.300 -0.034 0.000 1.114 377 M CB 0.014 32.580 32.600 -0.057 0.000 1.361 377 M HN 0.027 nan 8.290 nan 0.000 0.408 378 L N 0.570 121.734 121.223 -0.098 0.000 2.079 378 L HA -0.231 4.087 4.340 -0.037 0.000 0.210 378 L C 2.346 179.114 176.870 -0.169 0.000 1.081 378 L CA 1.969 56.704 54.840 -0.176 0.000 0.752 378 L CB -0.695 41.285 42.059 -0.131 0.000 0.896 378 L HN 0.410 nan 8.230 nan 0.000 0.433 379 Q N -0.761 119.024 119.800 -0.026 0.000 2.187 379 Q HA -0.161 4.157 4.340 -0.037 0.000 0.199 379 Q C 2.157 178.175 176.000 0.031 0.000 0.957 379 Q CA 1.522 57.358 55.803 0.055 0.000 0.857 379 Q CB -0.122 28.655 28.738 0.064 0.000 0.929 379 Q HN 0.657 nan 8.270 nan 0.000 0.453 380 Q N -0.562 119.236 119.800 -0.003 0.000 2.079 380 Q HA -0.040 4.278 4.340 -0.037 0.000 0.200 380 Q C 1.997 177.985 176.000 -0.019 0.000 0.974 380 Q CA 1.352 57.155 55.803 -0.001 0.000 0.840 380 Q CB 0.012 28.751 28.738 0.002 0.000 0.898 380 Q HN 0.368 nan 8.270 nan 0.000 0.430 381 L N -0.410 120.772 121.223 -0.067 0.000 2.109 381 L HA -0.170 4.148 4.340 -0.037 0.000 0.207 381 L C 2.347 179.171 176.870 -0.076 0.000 1.086 381 L CA 0.776 55.558 54.840 -0.097 0.000 0.760 381 L CB -0.403 41.561 42.059 -0.159 0.000 0.910 381 L HN 0.329 nan 8.230 nan 0.000 0.437 382 H N -1.174 117.883 119.070 -0.021 0.000 2.353 382 H HA -0.140 4.407 4.556 -0.014 0.000 0.300 382 H C 2.591 177.906 175.328 -0.021 0.000 1.090 382 H CA 1.694 57.728 56.048 -0.023 0.000 1.327 382 H CB -0.118 29.631 29.762 -0.022 0.000 1.383 382 H HN 0.229 nan 8.280 nan 0.000 0.508 383 S N -0.182 115.582 115.700 0.106 0.000 2.355 383 S HA -0.103 4.345 4.470 -0.037 0.000 0.222 383 S C 2.375 176.988 174.600 0.022 0.000 1.031 383 S CA 1.225 59.455 58.200 0.051 0.000 0.993 383 S CB -0.571 62.651 63.200 0.036 0.000 0.859 383 S HN 0.206 nan 8.310 nan 0.000 0.453 384 V N 2.411 122.331 119.914 0.009 0.000 2.379 384 V HA -0.094 4.004 4.120 -0.037 0.000 0.245 384 V C 1.925 178.011 176.094 -0.013 0.000 1.044 384 V CA 2.192 64.486 62.300 -0.011 0.000 1.036 384 V CB -0.888 30.921 31.823 -0.024 0.000 0.664 384 V HN 0.505 nan 8.190 nan 0.000 0.453 385 N N 0.991 119.690 118.700 -0.002 0.000 2.223 385 N HA -0.088 4.630 4.740 -0.037 0.000 0.185 385 N C 1.729 177.247 175.510 0.012 0.000 1.016 385 N CA 1.581 54.634 53.050 0.004 0.000 0.863 385 N CB -0.558 37.941 38.487 0.020 0.000 0.983 385 N HN 0.585 nan 8.380 nan 0.000 0.429 386 A N 0.463 123.298 122.820 0.024 0.000 1.968 386 A HA -0.081 4.217 4.320 -0.037 0.000 0.217 386 A C 2.283 179.863 177.584 -0.007 0.000 1.169 386 A CA 1.588 53.631 52.037 0.009 0.000 0.638 386 A CB -0.680 18.326 19.000 0.011 0.000 0.812 386 A HN 0.408 nan 8.150 nan 0.000 0.446 387 S N -0.574 115.119 115.700 -0.012 0.000 2.474 387 S HA -0.113 4.335 4.470 -0.037 0.000 0.235 387 S C 0.733 175.316 174.600 -0.029 0.000 0.997 387 S CA 1.023 59.208 58.200 -0.024 0.000 0.949 387 S CB -0.408 62.774 63.200 -0.031 0.000 0.766 387 S HN 0.429 nan 8.310 nan 0.000 0.517 388 K N 0.911 121.296 120.400 -0.026 0.000 3.419 388 K HA -0.096 4.202 4.320 -0.037 0.000 0.272 388 K C -2.040 174.537 176.600 -0.038 0.000 0.973 388 K CA 0.884 57.153 56.287 -0.030 0.000 0.749 388 K CB -1.581 30.905 32.500 -0.024 0.000 1.403 388 K HN 0.472 nan 8.250 nan 0.000 0.456 389 P HA -0.138 nan 4.420 nan 0.000 0.223 389 P C 1.135 178.402 177.300 -0.055 0.000 1.151 389 P CA 1.386 64.453 63.100 -0.054 0.000 0.787 389 P CB 0.094 31.751 31.700 -0.072 0.000 0.788 390 S N -1.319 114.345 115.700 -0.059 0.000 2.603 390 S HA 0.038 4.486 4.470 -0.037 0.000 0.220 390 S C 0.802 175.379 174.600 -0.037 0.000 0.967 390 S CA -0.096 58.072 58.200 -0.054 0.000 0.920 390 S CB -0.735 62.426 63.200 -0.065 0.000 0.773 390 S HN 0.156 nan 8.310 nan 0.000 0.529 391 E N 2.003 122.184 120.200 -0.032 0.000 2.490 391 E HA 0.351 4.679 4.350 -0.037 0.000 0.232 391 E C -0.591 175.996 176.600 -0.020 0.000 1.091 391 E CA -0.397 55.989 56.400 -0.024 0.000 1.050 391 E CB 0.393 30.079 29.700 -0.023 0.000 1.342 391 E HN 0.250 nan 8.360 nan 0.000 0.454 392 R N -0.090 120.400 120.500 -0.017 0.000 2.740 392 R HA 0.287 4.605 4.340 -0.037 0.000 0.273 392 R C 0.842 177.138 176.300 -0.006 0.000 0.998 392 R CA -0.645 55.449 56.100 -0.011 0.000 0.900 392 R CB 1.276 31.571 30.300 -0.008 0.000 1.223 392 R HN 0.426 nan 8.270 nan 0.000 0.466 393 G N 1.610 110.408 108.800 -0.002 0.000 2.552 393 G HA2 -0.136 3.803 3.960 -0.037 0.000 0.216 393 G HA3 -0.136 3.803 3.960 -0.037 0.000 0.216 393 G C 0.254 175.158 174.900 0.006 0.000 1.240 393 G CA 0.415 45.516 45.100 0.001 0.000 0.796 393 G HN 0.323 nan 8.290 nan 0.000 0.568 394 L N 1.205 122.436 121.223 0.013 0.000 2.265 394 L HA 0.455 4.773 4.340 -0.037 0.000 0.289 394 L C -0.617 176.272 176.870 0.031 0.000 1.033 394 L CA -0.653 54.200 54.840 0.022 0.000 0.814 394 L CB 1.981 44.059 42.059 0.032 0.000 1.203 394 L HN -0.051 nan 8.230 nan 0.000 0.423 395 V N 5.512 125.440 119.914 0.023 0.000 2.509 395 V HA 0.345 4.443 4.120 -0.037 0.000 0.284 395 V C 0.382 176.500 176.094 0.041 0.000 1.047 395 V CA -0.348 61.969 62.300 0.029 0.000 0.952 395 V CB 1.592 33.415 31.823 0.001 0.000 0.988 395 V HN 0.689 nan 8.190 nan 0.000 0.469 396 R N 2.713 123.256 120.500 0.071 0.000 2.782 396 R HA 0.235 4.553 4.340 -0.037 0.000 0.293 396 R C 1.070 177.383 176.300 0.021 0.000 1.333 396 R CA -0.135 55.991 56.100 0.044 0.000 1.479 396 R CB 0.571 30.912 30.300 0.069 0.000 1.306 396 R HN 0.781 nan 8.270 nan 0.000 0.654 397 Q N 0.855 120.672 119.800 0.027 0.000 2.096 397 Q HA -0.212 4.106 4.340 -0.037 0.000 0.204 397 Q C 0.944 177.023 176.000 0.132 0.000 0.982 397 Q CA 1.679 57.502 55.803 0.034 0.000 0.850 397 Q CB 0.311 29.045 28.738 -0.008 0.000 0.901 397 Q HN 0.469 nan 8.270 nan 0.000 0.422 398 E N 0.173 120.426 120.200 0.088 0.000 2.147 398 E HA -0.228 4.100 4.350 -0.037 0.000 0.199 398 E C 1.751 178.346 176.600 -0.008 0.000 1.005 398 E CA 1.022 57.462 56.400 0.068 0.000 0.810 398 E CB -0.053 29.656 29.700 0.015 0.000 0.736 398 E HN 0.362 nan 8.360 nan 0.000 0.460 399 E N 0.199 120.311 120.200 -0.147 0.000 2.268 399 E HA -0.091 4.237 4.350 -0.037 0.000 0.195 399 E C 1.572 178.003 176.600 -0.282 0.000 0.995 399 E CA 0.735 56.897 56.400 -0.398 0.000 0.836 399 E CB -0.089 28.995 29.700 -1.028 0.000 0.763 399 E HN 0.253 nan 8.360 nan 0.000 0.491 400 A N 1.047 123.868 122.820 0.003 0.000 2.278 400 A HA 0.007 4.305 4.320 -0.037 0.000 0.212 400 A C 0.559 178.309 177.584 0.276 0.000 1.213 400 A CA -0.104 52.067 52.037 0.224 0.000 0.840 400 A CB -0.115 19.059 19.000 0.289 0.000 0.866 400 A HN 0.037 nan 8.150 nan 0.000 0.489 401 E N 0.813 121.095 120.200 0.136 0.000 2.313 401 E HA 0.272 4.600 4.350 -0.037 0.000 0.276 401 E C -1.243 175.344 176.600 -0.021 0.000 1.031 401 E CA -0.272 56.102 56.400 -0.042 0.000 0.857 401 E CB 0.822 30.451 29.700 -0.119 0.000 1.040 401 E HN 0.194 nan 8.360 nan 0.000 0.408 402 D N 3.706 124.084 120.400 -0.038 0.000 2.473 402 D HA 0.207 4.825 4.640 -0.037 0.000 0.253 402 D C -2.114 174.177 176.300 -0.015 0.000 1.233 402 D CA -2.467 51.530 54.000 -0.005 0.000 0.908 402 D CB 1.642 42.460 40.800 0.030 0.000 1.170 402 D HN 0.026 nan 8.370 nan 0.000 0.558 403 P HA -0.109 nan 4.420 nan 0.000 0.217 403 P C 0.986 178.298 177.300 0.020 0.000 1.148 403 P CA 1.065 64.166 63.100 0.002 0.000 0.828 403 P CB 0.308 32.008 31.700 -0.001 0.000 0.783 404 A N -1.389 121.444 122.820 0.022 0.000 2.121 404 A HA -0.138 4.160 4.320 -0.037 0.000 0.218 404 A C 1.932 179.542 177.584 0.042 0.000 1.154 404 A CA 1.208 53.263 52.037 0.031 0.000 0.679 404 A CB -1.470 17.547 19.000 0.029 0.000 0.795 404 A HN 0.270 nan 8.150 nan 0.000 0.458 405 C N -0.416 118.910 119.300 0.043 0.000 2.697 405 C HA 0.354 4.792 4.460 -0.037 0.000 0.267 405 C C 0.957 175.991 174.990 0.074 0.000 1.278 405 C CA -1.024 58.027 59.018 0.055 0.000 1.708 405 C CB -1.838 25.931 27.740 0.049 0.000 1.860 405 C HN 0.505 nan 8.230 nan 0.000 0.589 406 I N 4.603 125.223 120.570 0.084 0.000 2.742 406 I HA 0.041 4.190 4.170 -0.037 0.000 0.287 406 I C -1.479 174.746 176.117 0.180 0.000 1.186 406 I CA -0.475 60.915 61.300 0.151 0.000 1.417 406 I CB 0.431 38.523 38.000 0.154 0.000 1.377 406 I HN 0.140 nan 8.210 nan 0.000 0.556 407 P HA 0.149 nan 4.420 nan 0.000 0.274 407 P C 0.306 177.816 177.300 0.350 0.000 1.237 407 P CA -0.154 63.120 63.100 0.290 0.000 0.793 407 P CB 1.452 33.360 31.700 0.346 0.000 0.977 408 I N -0.030 120.637 120.570 0.162 0.000 2.927 408 I HA 0.130 4.278 4.170 -0.037 0.000 0.268 408 I C 0.795 176.657 176.117 -0.425 0.000 1.153 408 I CA 0.795 61.992 61.300 -0.172 0.000 1.459 408 I CB -0.149 37.611 38.000 -0.400 0.000 1.149 408 I HN 0.198 nan 8.210 nan 0.000 0.443 409 F N -0.313 119.708 119.950 0.118 0.000 2.508 409 F HA 0.493 4.997 4.527 -0.037 0.000 0.325 409 F C -0.495 175.449 175.800 0.241 0.000 1.090 409 F CA -0.880 57.115 58.000 -0.007 0.000 0.945 409 F CB 1.551 40.549 39.000 -0.004 0.000 1.156 409 F HN -0.015 nan 8.300 nan 0.000 0.463 410 W N 0.803 122.261 121.300 0.264 0.000 2.923 410 W HA 0.736 5.375 4.660 -0.036 0.000 0.373 410 W C -2.546 174.069 176.519 0.161 0.000 1.205 410 W CA -1.347 56.102 57.345 0.172 0.000 1.180 410 W CB 0.173 29.730 29.460 0.161 0.000 1.477 410 W HN 0.213 nan 8.180 nan 0.000 0.581 411 V N 2.955 123.110 119.914 0.403 0.000 2.364 411 V HA 0.214 4.312 4.120 -0.037 0.000 0.272 411 V C 0.911 177.251 176.094 0.409 0.000 1.036 411 V CA 0.342 62.811 62.300 0.282 0.000 0.880 411 V CB 0.652 32.572 31.823 0.161 0.000 0.991 411 V HN 0.765 nan 8.190 nan 0.000 0.460 412 S N 3.868 119.745 115.700 0.294 0.000 2.439 412 S HA 0.227 4.675 4.470 -0.037 0.000 0.224 412 S C 0.555 175.316 174.600 0.269 0.000 1.029 412 S CA 0.046 58.444 58.200 0.331 0.000 0.946 412 S CB 0.175 63.496 63.200 0.201 0.000 0.797 412 S HN 0.678 nan 8.310 nan 0.000 0.504 413 K N 0.713 121.257 120.400 0.240 0.000 2.477 413 K HA 0.551 4.849 4.320 -0.037 0.000 0.255 413 K C -1.532 175.244 176.600 0.293 0.000 0.952 413 K CA -0.845 55.546 56.287 0.173 0.000 0.826 413 K CB 2.199 34.742 32.500 0.073 0.000 1.331 413 K HN 0.504 nan 8.250 nan 0.000 0.437 414 W N -0.320 121.027 121.300 0.078 0.000 3.213 414 W HA 0.617 5.256 4.660 -0.035 0.000 0.318 414 W C -1.957 174.587 176.519 0.042 0.000 1.248 414 W CA -0.904 56.454 57.345 0.022 0.000 1.187 414 W CB 0.257 29.683 29.460 -0.056 0.000 1.403 414 W HN 0.199 nan 8.180 nan 0.000 0.556 415 V N 2.220 122.238 119.914 0.173 0.000 2.525 415 V HA 0.120 4.218 4.120 -0.037 0.000 0.299 415 V C -0.766 175.457 176.094 0.215 0.000 1.034 415 V CA -0.282 62.092 62.300 0.122 0.000 0.863 415 V CB 1.538 33.507 31.823 0.244 0.000 0.999 415 V HN 0.530 nan 8.190 nan 0.000 0.423 416 D N 3.066 123.645 120.400 0.299 0.000 2.393 416 D HA 0.158 4.776 4.640 -0.037 0.000 0.232 416 D C -0.310 176.189 176.300 0.332 0.000 1.192 416 D CA 0.176 54.327 54.000 0.252 0.000 0.882 416 D CB 0.408 41.430 40.800 0.371 0.000 1.038 416 D HN 0.674 nan 8.370 nan 0.000 0.499 417 Y N 2.266 122.739 120.300 0.288 0.000 2.713 417 Y HA 0.019 4.547 4.550 -0.037 0.000 0.269 417 Y C 1.758 177.851 175.900 0.321 0.000 1.106 417 Y CA -0.339 57.965 58.100 0.340 0.000 1.174 417 Y CB 0.455 39.231 38.460 0.526 0.000 1.186 417 Y HN 0.423 nan 8.280 nan 0.000 0.555 418 S N -2.027 113.968 115.700 0.492 0.000 2.488 418 S HA -0.222 4.227 4.470 -0.037 0.000 0.246 418 S C 0.060 174.846 174.600 0.309 0.000 0.992 418 S CA 0.974 59.436 58.200 0.437 0.000 0.963 418 S CB -0.811 62.726 63.200 0.562 0.000 0.754 418 S HN 0.485 nan 8.310 nan 0.000 0.519 419 D N 2.956 123.537 120.400 0.302 0.000 2.380 419 D HA 0.155 4.773 4.640 -0.037 0.000 0.270 419 D C 0.213 176.519 176.300 0.010 0.000 1.363 419 D CA -0.005 54.099 54.000 0.175 0.000 1.057 419 D CB -0.126 40.794 40.800 0.200 0.000 1.096 419 D HN 0.044 nan 8.370 nan 0.000 0.524 420 K N 1.552 121.941 120.400 -0.019 0.000 3.585 420 K HA -0.276 4.022 4.320 -0.037 0.000 0.272 420 K C -0.742 175.642 176.600 -0.359 0.000 0.828 420 K CA 0.963 57.175 56.287 -0.125 0.000 0.631 420 K CB -0.708 31.690 32.500 -0.170 0.000 1.636 420 K HN 0.732 nan 8.250 nan 0.000 0.448 421 Y N -2.038 118.284 120.300 0.037 0.000 3.312 421 Y HA 0.263 4.791 4.550 -0.037 0.000 0.180 421 Y C 1.442 177.524 175.900 0.302 0.000 0.891 421 Y CA -0.242 57.915 58.100 0.096 0.000 1.762 421 Y CB 1.039 39.397 38.460 -0.170 0.000 1.441 421 Y HN 0.319 nan 8.280 nan 0.000 0.362 422 G N 0.355 109.449 108.800 0.490 0.000 2.350 422 G HA2 0.220 4.158 3.960 -0.037 0.000 0.276 422 G HA3 0.220 4.158 3.960 -0.037 0.000 0.276 422 G C -2.499 172.495 174.900 0.156 0.000 1.313 422 G CA -0.956 44.340 45.100 0.326 0.000 0.903 422 G HN 0.110 nan 8.290 nan 0.000 0.490 423 L N 1.258 122.401 121.223 -0.133 0.000 2.305 423 L HA 0.752 5.070 4.340 -0.037 0.000 0.284 423 L C 0.700 177.200 176.870 -0.617 0.000 1.013 423 L CA -0.014 54.566 54.840 -0.434 0.000 0.819 423 L CB 1.262 42.783 42.059 -0.897 0.000 1.227 423 L HN 1.046 nan 8.230 nan 0.000 0.417 424 G N 3.289 111.504 108.800 -0.975 0.000 2.389 424 G HA2 0.564 4.502 3.960 -0.037 0.000 0.328 424 G HA3 0.564 4.502 3.960 -0.037 0.000 0.328 424 G C -1.635 173.116 174.900 -0.249 0.000 1.133 424 G CA -0.299 44.187 45.100 -1.024 0.000 0.891 424 G HN 0.689 nan 8.290 nan 0.000 0.485 425 Y N -1.661 118.484 120.300 -0.258 0.000 2.725 425 Y HA 0.758 5.287 4.550 -0.035 0.000 0.333 425 Y C -0.914 174.959 175.900 -0.045 0.000 1.242 425 Y CA -1.438 56.616 58.100 -0.078 0.000 1.059 425 Y CB 1.620 40.039 38.460 -0.067 0.000 1.306 425 Y HN 0.597 nan 8.280 nan 0.000 0.454 426 Q N 1.932 121.822 119.800 0.150 0.000 2.305 426 Q HA 0.578 4.896 4.340 -0.037 0.000 0.271 426 Q C -1.903 174.187 176.000 0.150 0.000 1.046 426 Q CA -0.745 55.084 55.803 0.043 0.000 0.798 426 Q CB 2.255 31.006 28.738 0.021 0.000 1.286 426 Q HN 0.876 nan 8.270 nan 0.000 0.435 427 L N 1.697 122.975 121.223 0.092 0.000 2.454 427 L HA 0.267 4.585 4.340 -0.037 0.000 0.256 427 L C 1.684 178.503 176.870 -0.085 0.000 1.136 427 L CA -0.691 54.183 54.840 0.056 0.000 0.804 427 L CB 0.627 42.745 42.059 0.099 0.000 1.181 427 L HN 0.986 nan 8.230 nan 0.000 0.469 428 C N -2.297 116.808 119.300 -0.326 0.000 2.472 428 C HA -0.051 4.387 4.460 -0.037 0.000 0.278 428 C C 1.529 176.324 174.990 -0.324 0.000 1.447 428 C CA 0.206 58.915 59.018 -0.514 0.000 1.773 428 C CB -1.379 25.489 27.740 -1.454 0.000 1.793 428 C HN 0.901 nan 8.230 nan 0.000 0.544 429 D N -0.032 120.255 120.400 -0.188 0.000 2.325 429 D HA -0.005 4.613 4.640 -0.037 0.000 0.225 429 D C 0.464 176.740 176.300 -0.041 0.000 1.096 429 D CA 0.141 54.082 54.000 -0.098 0.000 0.844 429 D CB -0.922 39.880 40.800 0.002 0.000 0.925 429 D HN 0.445 nan 8.370 nan 0.000 0.513 430 N N -0.265 118.405 118.700 -0.050 0.000 2.936 430 N HA -0.185 4.533 4.740 -0.037 0.000 0.236 430 N C -0.272 175.223 175.510 -0.025 0.000 0.930 430 N CA 1.120 54.151 53.050 -0.031 0.000 0.966 430 N CB -2.024 36.449 38.487 -0.024 0.000 1.090 430 N HN 0.566 nan 8.380 nan 0.000 0.592 431 S N -0.634 115.051 115.700 -0.025 0.000 2.576 431 S HA 0.496 4.944 4.470 -0.037 0.000 0.272 431 S C 0.570 175.103 174.600 -0.110 0.000 1.352 431 S CA -0.401 57.762 58.200 -0.063 0.000 1.021 431 S CB 2.110 65.235 63.200 -0.124 0.000 0.887 431 S HN 0.095 nan 8.310 nan 0.000 0.542 432 V N 0.961 120.777 119.914 -0.163 0.000 3.001 432 V HA 0.905 5.003 4.120 -0.037 0.000 0.314 432 V C 0.617 176.433 176.094 -0.462 0.000 1.099 432 V CA -0.044 62.086 62.300 -0.284 0.000 0.989 432 V CB 2.145 33.869 31.823 -0.166 0.000 1.040 432 V HN 1.299 nan 8.190 nan 0.000 0.434 433 G N 0.474 108.721 108.800 -0.921 0.000 2.692 433 G HA2 0.664 4.602 3.960 -0.037 0.000 0.291 433 G HA3 0.664 4.602 3.960 -0.037 0.000 0.291 433 G C -1.979 172.346 174.900 -0.957 0.000 1.423 433 G CA -0.376 44.152 45.100 -0.953 0.000 0.843 433 G HN 1.101 nan 8.290 nan 0.000 0.486 434 V N 0.623 120.240 119.914 -0.495 0.000 2.808 434 V HA 0.742 4.840 4.120 -0.037 0.000 0.308 434 V C -1.683 174.177 176.094 -0.390 0.000 1.099 434 V CA -0.960 61.012 62.300 -0.545 0.000 0.920 434 V CB 1.743 33.060 31.823 -0.843 0.000 1.014 434 V HN 0.975 nan 8.190 nan 0.000 0.425 435 L N 7.519 128.616 121.223 -0.210 0.000 2.270 435 L HA 0.638 4.956 4.340 -0.037 0.000 0.286 435 L C -0.583 176.242 176.870 -0.075 0.000 1.059 435 L CA 0.059 54.876 54.840 -0.040 0.000 0.839 435 L CB 0.044 42.190 42.059 0.145 0.000 1.221 435 L HN 0.626 nan 8.230 nan 0.000 0.431 436 F N 3.069 123.116 119.950 0.161 0.000 2.440 436 F HA 0.183 4.688 4.527 -0.036 0.000 0.323 436 F C 1.722 177.634 175.800 0.186 0.000 1.192 436 F CA -0.082 58.029 58.000 0.185 0.000 1.252 436 F CB 0.331 39.434 39.000 0.172 0.000 1.214 436 F HN 0.491 nan 8.300 nan 0.000 0.578 437 N N 0.872 119.815 118.700 0.404 0.000 2.381 437 N HA -0.137 4.581 4.740 -0.037 0.000 0.182 437 N C 1.026 176.654 175.510 0.197 0.000 1.025 437 N CA 1.119 54.330 53.050 0.267 0.000 0.888 437 N CB -0.546 38.075 38.487 0.224 0.000 0.965 437 N HN 0.573 nan 8.380 nan 0.000 0.438 438 D N -0.733 119.790 120.400 0.205 0.000 2.336 438 D HA 0.066 4.685 4.640 -0.037 0.000 0.229 438 D C -0.036 176.339 176.300 0.125 0.000 1.061 438 D CA 0.077 54.157 54.000 0.133 0.000 0.875 438 D CB -0.149 40.713 40.800 0.104 0.000 0.904 438 D HN -0.143 nan 8.370 nan 0.000 0.525 439 S N -2.013 113.783 115.700 0.160 0.000 3.382 439 S HA -0.205 4.243 4.470 -0.037 0.000 0.293 439 S C 0.494 175.151 174.600 0.094 0.000 1.262 439 S CA 1.020 59.294 58.200 0.123 0.000 0.969 439 S CB -2.416 60.829 63.200 0.075 0.000 1.136 439 S HN 0.668 nan 8.310 nan 0.000 0.635 440 T N 1.046 115.689 114.554 0.149 0.000 2.874 440 T HA 0.626 4.954 4.350 -0.037 0.000 0.281 440 T C 0.031 174.865 174.700 0.223 0.000 0.994 440 T CA -0.311 61.839 62.100 0.083 0.000 1.015 440 T CB 0.526 69.466 68.868 0.120 0.000 1.028 440 T HN 0.370 nan 8.240 nan 0.000 0.523 441 R N 1.775 122.292 120.500 0.029 0.000 2.628 441 R HA 0.617 4.935 4.340 -0.037 0.000 0.288 441 R C -1.664 174.725 176.300 0.149 0.000 0.980 441 R CA -0.893 55.254 56.100 0.079 0.000 0.891 441 R CB 1.757 31.993 30.300 -0.105 0.000 1.188 441 R HN 0.355 nan 8.270 nan 0.000 0.450 442 L N 4.178 125.579 121.223 0.296 0.000 2.349 442 L HA 0.536 4.854 4.340 -0.037 0.000 0.278 442 L C -1.289 175.636 176.870 0.090 0.000 0.996 442 L CA -0.538 54.496 54.840 0.324 0.000 0.825 442 L CB 1.584 43.947 42.059 0.506 0.000 1.243 442 L HN 0.525 nan 8.230 nan 0.000 0.412 443 I N 5.954 126.559 120.570 0.058 0.000 2.378 443 I HA 0.328 4.476 4.170 -0.037 0.000 0.291 443 I C -0.750 175.395 176.117 0.047 0.000 0.992 443 I CA -0.649 60.639 61.300 -0.021 0.000 1.154 443 I CB 1.674 39.654 38.000 -0.034 0.000 1.315 443 I HN 0.492 nan 8.210 nan 0.000 0.448 444 L N 8.081 129.297 121.223 -0.011 0.000 2.276 444 L HA 0.444 4.762 4.340 -0.037 0.000 0.286 444 L C -0.575 176.332 176.870 0.061 0.000 1.024 444 L CA -0.222 54.663 54.840 0.075 0.000 0.826 444 L CB 0.608 42.691 42.059 0.040 0.000 1.211 444 L HN 0.263 nan 8.230 nan 0.000 0.422 445 Y N 2.856 123.176 120.300 0.033 0.000 2.459 445 Y HA -0.009 4.519 4.550 -0.036 0.000 0.349 445 Y C 1.697 177.613 175.900 0.027 0.000 1.266 445 Y CA 0.610 58.734 58.100 0.041 0.000 1.483 445 Y CB 0.442 38.938 38.460 0.060 0.000 1.362 445 Y HN 0.788 nan 8.280 nan 0.000 0.628 446 N N 0.636 119.443 118.700 0.178 0.000 2.521 446 N HA -0.134 4.584 4.740 -0.037 0.000 0.188 446 N C 0.512 176.077 175.510 0.091 0.000 1.146 446 N CA 1.049 54.155 53.050 0.094 0.000 0.893 446 N CB -0.609 37.916 38.487 0.063 0.000 0.975 446 N HN 0.712 nan 8.380 nan 0.000 0.451 447 D N -0.732 119.742 120.400 0.124 0.000 2.378 447 D HA 0.045 4.663 4.640 -0.037 0.000 0.227 447 D C 1.348 177.686 176.300 0.064 0.000 1.012 447 D CA 0.697 54.744 54.000 0.078 0.000 0.905 447 D CB -0.809 40.028 40.800 0.062 0.000 0.895 447 D HN 0.325 nan 8.370 nan 0.000 0.532 448 G N 0.305 109.150 108.800 0.075 0.000 2.175 448 G HA2 -0.368 3.570 3.960 -0.037 0.000 0.265 448 G HA3 -0.368 3.570 3.960 -0.037 0.000 0.265 448 G C 0.722 175.657 174.900 0.058 0.000 0.979 448 G CA 0.771 45.905 45.100 0.056 0.000 0.663 448 G HN 0.530 nan 8.290 nan 0.000 0.533 449 D N -0.816 119.625 120.400 0.069 0.000 2.409 449 D HA 0.171 4.789 4.640 -0.037 0.000 0.301 449 D C 1.094 177.436 176.300 0.069 0.000 1.095 449 D CA 0.708 54.742 54.000 0.057 0.000 0.929 449 D CB 0.030 40.851 40.800 0.035 0.000 1.623 449 D HN 0.165 nan 8.370 nan 0.000 0.506 450 S N 1.241 116.984 115.700 0.072 0.000 2.466 450 S HA 0.261 4.709 4.470 -0.037 0.000 0.286 450 S C 0.135 174.856 174.600 0.202 0.000 1.221 450 S CA -0.037 58.195 58.200 0.054 0.000 1.091 450 S CB 0.069 63.183 63.200 -0.144 0.000 0.956 450 S HN 0.171 nan 8.310 nan 0.000 0.501 451 L N 3.540 124.867 121.223 0.173 0.000 2.322 451 L HA 0.466 4.784 4.340 -0.037 0.000 0.279 451 L C 0.355 177.360 176.870 0.224 0.000 1.036 451 L CA -0.439 54.523 54.840 0.205 0.000 0.807 451 L CB 1.201 43.328 42.059 0.113 0.000 1.226 451 L HN 0.533 nan 8.230 nan 0.000 0.433 452 Q N 2.058 121.982 119.800 0.207 0.000 2.293 452 Q HA 0.314 4.632 4.340 -0.037 0.000 0.261 452 Q C -1.837 174.154 176.000 -0.016 0.000 0.960 452 Q CA -0.663 55.092 55.803 -0.081 0.000 0.882 452 Q CB 1.722 30.441 28.738 -0.031 0.000 1.275 452 Q HN 0.502 nan 8.270 nan 0.000 0.445 453 Y N 4.714 124.868 120.300 -0.244 0.000 2.364 453 Y HA 0.505 5.033 4.550 -0.036 0.000 0.340 453 Y C -1.284 174.492 175.900 -0.208 0.000 0.975 453 Y CA -1.062 56.944 58.100 -0.157 0.000 1.089 453 Y CB 0.987 39.386 38.460 -0.100 0.000 1.192 453 Y HN 0.545 nan 8.280 nan 0.000 0.454 454 I N 6.347 126.468 120.570 -0.748 0.000 2.382 454 I HA 0.257 4.405 4.170 -0.037 0.000 0.286 454 I C -0.205 175.425 176.117 -0.812 0.000 1.002 454 I CA -0.964 59.948 61.300 -0.647 0.000 1.135 454 I CB 1.262 38.909 38.000 -0.588 0.000 1.288 454 I HN 0.509 nan 8.210 nan 0.000 0.448 455 E N 5.746 125.596 120.200 -0.584 0.000 2.425 455 E HA 0.067 4.395 4.350 -0.037 0.000 0.258 455 E C 1.111 177.578 176.600 -0.221 0.000 1.151 455 E CA -0.178 55.999 56.400 -0.371 0.000 0.958 455 E CB 0.740 30.343 29.700 -0.162 0.000 0.968 455 E HN 0.521 nan 8.360 nan 0.000 0.451 456 R N 1.504 121.933 120.500 -0.118 0.000 2.113 456 R HA -0.222 4.096 4.340 -0.037 0.000 0.244 456 R C 1.153 177.424 176.300 -0.049 0.000 1.142 456 R CA 1.978 58.045 56.100 -0.055 0.000 0.953 456 R CB -0.637 29.655 30.300 -0.013 0.000 0.860 456 R HN 0.493 nan 8.270 nan 0.000 0.438 457 D N -0.155 120.216 120.400 -0.048 0.000 2.371 457 D HA 0.011 4.629 4.640 -0.037 0.000 0.234 457 D C 1.118 177.398 176.300 -0.033 0.000 1.049 457 D CA 0.899 54.882 54.000 -0.029 0.000 0.907 457 D CB 0.073 40.862 40.800 -0.018 0.000 0.891 457 D HN 0.501 nan 8.370 nan 0.000 0.531 458 G N -1.068 107.693 108.800 -0.065 0.000 2.175 458 G HA2 -0.245 3.694 3.960 -0.037 0.000 0.244 458 G HA3 -0.245 3.694 3.960 -0.037 0.000 0.244 458 G C 0.352 175.202 174.900 -0.084 0.000 0.982 458 G CA 0.247 45.309 45.100 -0.063 0.000 0.641 458 G HN 0.460 nan 8.290 nan 0.000 0.527 459 T N 1.865 116.362 114.554 -0.094 0.000 2.794 459 T HA 0.467 4.795 4.350 -0.037 0.000 0.296 459 T C 0.082 174.702 174.700 -0.132 0.000 0.949 459 T CA 0.153 62.207 62.100 -0.076 0.000 1.101 459 T CB 1.141 69.983 68.868 -0.045 0.000 0.905 459 T HN 0.363 nan 8.240 nan 0.000 0.516 460 E N 2.331 122.468 120.200 -0.105 0.000 2.156 460 E HA 0.439 4.767 4.350 -0.037 0.000 0.279 460 E C -0.244 176.262 176.600 -0.156 0.000 0.965 460 E CA -0.614 55.671 56.400 -0.192 0.000 0.789 460 E CB 1.180 30.785 29.700 -0.159 0.000 1.098 460 E HN 0.669 nan 8.360 nan 0.000 0.397 461 S N 2.247 117.823 115.700 -0.206 0.000 2.648 461 S HA 0.589 5.037 4.470 -0.037 0.000 0.305 461 S C -0.961 173.442 174.600 -0.328 0.000 1.094 461 S CA -0.799 57.337 58.200 -0.106 0.000 0.983 461 S CB 0.834 64.055 63.200 0.035 0.000 1.101 461 S HN 0.396 nan 8.310 nan 0.000 0.514 462 Y N 0.201 120.539 120.300 0.063 0.000 2.391 462 Y HA 0.746 5.274 4.550 -0.037 0.000 0.341 462 Y C -0.401 175.515 175.900 0.028 0.000 0.965 462 Y CA -0.776 57.352 58.100 0.048 0.000 1.067 462 Y CB 1.468 39.935 38.460 0.012 0.000 1.199 462 Y HN 0.610 nan 8.280 nan 0.000 0.450 463 L N 0.843 122.151 121.223 0.142 0.000 2.332 463 L HA 0.828 5.146 4.340 -0.037 0.000 0.242 463 L C -0.298 176.612 176.870 0.067 0.000 1.127 463 L CA -1.006 53.879 54.840 0.075 0.000 0.948 463 L CB 2.128 44.203 42.059 0.028 0.000 1.553 463 L HN 0.586 nan 8.230 nan 0.000 0.419 464 T N -3.252 111.326 114.554 0.041 0.000 2.900 464 T HA 0.509 4.837 4.350 -0.037 0.000 0.295 464 T C 0.642 175.362 174.700 0.032 0.000 1.044 464 T CA -0.649 61.475 62.100 0.039 0.000 0.995 464 T CB 1.628 70.514 68.868 0.030 0.000 1.072 464 T HN 0.189 nan 8.240 nan 0.000 0.473 465 V N 2.203 122.141 119.914 0.040 0.000 2.332 465 V HA -0.204 3.894 4.120 -0.037 0.000 0.248 465 V C 3.060 179.188 176.094 0.057 0.000 1.055 465 V CA 2.769 65.092 62.300 0.038 0.000 1.038 465 V CB -1.069 30.782 31.823 0.046 0.000 0.651 465 V HN 1.109 nan 8.190 nan 0.000 0.450 466 S N 0.753 116.485 115.700 0.053 0.000 2.419 466 S HA -0.201 4.247 4.470 -0.037 0.000 0.233 466 S C 2.084 176.727 174.600 0.071 0.000 1.016 466 S CA 1.576 59.811 58.200 0.057 0.000 0.974 466 S CB -0.712 62.508 63.200 0.034 0.000 0.786 466 S HN 0.761 nan 8.310 nan 0.000 0.492 467 S N 0.675 116.411 115.700 0.060 0.000 2.447 467 S HA -0.155 4.293 4.470 -0.037 0.000 0.233 467 S C 0.795 175.461 174.600 0.110 0.000 1.006 467 S CA 1.160 59.396 58.200 0.061 0.000 0.957 467 S CB -0.900 62.319 63.200 0.032 0.000 0.773 467 S HN 0.848 nan 8.310 nan 0.000 0.507 468 H N 1.098 120.157 119.070 -0.018 0.000 2.882 468 H HA -0.056 4.478 4.556 -0.036 0.000 0.314 468 H C -2.670 172.636 175.328 -0.036 0.000 1.270 468 H CA 0.347 56.380 56.048 -0.025 0.000 1.165 468 H CB -1.855 27.894 29.762 -0.020 0.000 1.436 468 H HN 0.414 nan 8.280 nan 0.000 0.431 469 P HA 0.041 nan 4.420 nan 0.000 0.270 469 P C 0.369 177.524 177.300 -0.240 0.000 1.242 469 P CA 0.275 63.279 63.100 -0.159 0.000 0.768 469 P CB 0.484 32.100 31.700 -0.141 0.000 0.820 470 N N 1.720 120.310 118.700 -0.184 0.000 2.188 470 N HA -0.122 4.596 4.740 -0.037 0.000 0.184 470 N C 1.658 177.065 175.510 -0.171 0.000 1.018 470 N CA 1.138 54.076 53.050 -0.187 0.000 0.858 470 N CB -0.076 38.356 38.487 -0.091 0.000 0.989 470 N HN 0.450 nan 8.380 nan 0.000 0.426 471 S N 0.687 116.296 115.700 -0.152 0.000 2.465 471 S HA -0.064 4.384 4.470 -0.037 0.000 0.241 471 S C 1.510 175.972 174.600 -0.229 0.000 1.000 471 S CA 0.824 58.928 58.200 -0.160 0.000 0.964 471 S CB -0.142 62.976 63.200 -0.138 0.000 0.763 471 S HN 0.299 nan 8.310 nan 0.000 0.512 472 L N -0.616 120.445 121.223 -0.270 0.000 2.906 472 L HA 0.354 4.672 4.340 -0.037 0.000 0.255 472 L C 1.638 178.349 176.870 -0.265 0.000 1.166 472 L CA -0.146 54.497 54.840 -0.329 0.000 0.977 472 L CB 0.040 41.857 42.059 -0.402 0.000 1.313 472 L HN 0.207 nan 8.230 nan 0.000 0.549 473 M N 0.670 120.121 119.600 -0.248 0.000 2.159 473 M HA -0.194 4.264 4.480 -0.037 0.000 0.263 473 M C 2.204 178.410 176.300 -0.157 0.000 1.063 473 M CA 1.726 56.892 55.300 -0.224 0.000 1.110 473 M CB -0.523 31.925 32.600 -0.252 0.000 1.374 473 M HN 0.080 nan 8.290 nan 0.000 0.411 474 K N 0.092 120.394 120.400 -0.163 0.000 2.057 474 K HA -0.140 4.158 4.320 -0.037 0.000 0.207 474 K C 1.847 178.349 176.600 -0.163 0.000 1.049 474 K CA 1.649 57.847 56.287 -0.149 0.000 0.931 474 K CB -0.083 32.331 32.500 -0.144 0.000 0.714 474 K HN 0.262 nan 8.250 nan 0.000 0.440 475 K N 0.098 120.364 120.400 -0.224 0.000 2.103 475 K HA 0.028 4.326 4.320 -0.037 0.000 0.204 475 K C 2.084 178.721 176.600 0.061 0.000 1.052 475 K CA 1.360 57.517 56.287 -0.216 0.000 0.945 475 K CB -0.100 32.076 32.500 -0.541 0.000 0.722 475 K HN 0.166 nan 8.250 nan 0.000 0.443 476 I N 0.907 121.461 120.570 -0.026 0.000 2.226 476 I HA -0.282 3.866 4.170 -0.037 0.000 0.245 476 I C 2.021 178.161 176.117 0.040 0.000 1.100 476 I CA 1.343 62.654 61.300 0.019 0.000 1.374 476 I CB -0.496 37.479 38.000 -0.041 0.000 1.057 476 I HN 0.193 nan 8.210 nan 0.000 0.413 477 T N 1.323 115.874 114.554 -0.006 0.000 2.788 477 T HA -0.132 4.196 4.350 -0.037 0.000 0.268 477 T C 1.954 176.655 174.700 0.002 0.000 1.044 477 T CA 1.198 63.293 62.100 -0.009 0.000 1.139 477 T CB -0.271 68.567 68.868 -0.051 0.000 0.867 477 T HN 0.224 nan 8.240 nan 0.000 0.454 478 L N 0.269 121.491 121.223 -0.003 0.000 2.093 478 L HA 0.020 4.338 4.340 -0.037 0.000 0.208 478 L C 2.390 179.382 176.870 0.203 0.000 1.085 478 L CA 0.885 55.716 54.840 -0.015 0.000 0.755 478 L CB -0.400 41.710 42.059 0.085 0.000 0.904 478 L HN 0.231 nan 8.230 nan 0.000 0.435 479 L N -0.376 121.020 121.223 0.288 0.000 2.056 479 L HA -0.233 4.085 4.340 -0.037 0.000 0.207 479 L C 2.643 179.617 176.870 0.174 0.000 1.078 479 L CA 1.520 56.529 54.840 0.281 0.000 0.749 479 L CB -0.195 41.983 42.059 0.198 0.000 0.901 479 L HN 0.152 nan 8.230 nan 0.000 0.433 480 K N -1.122 119.345 120.400 0.110 0.000 2.063 480 K HA -0.261 4.037 4.320 -0.037 0.000 0.208 480 K C 2.065 178.694 176.600 0.048 0.000 1.048 480 K CA 1.946 58.272 56.287 0.065 0.000 0.928 480 K CB -0.498 32.032 32.500 0.050 0.000 0.713 480 K HN 0.346 nan 8.250 nan 0.000 0.442 481 Y N 0.908 121.174 120.300 -0.056 0.000 2.097 481 Y HA -0.269 4.259 4.550 -0.037 0.000 0.282 481 Y C 1.865 177.729 175.900 -0.060 0.000 1.152 481 Y CA 1.576 59.603 58.100 -0.122 0.000 1.136 481 Y CB -0.604 37.681 38.460 -0.292 0.000 0.975 481 Y HN -0.061 nan 8.280 nan 0.000 0.498 482 F N 0.110 120.004 119.950 -0.093 0.000 2.102 482 F HA -0.191 4.314 4.527 -0.036 0.000 0.298 482 F C 2.853 178.569 175.800 -0.139 0.000 1.105 482 F CA 1.748 59.661 58.000 -0.144 0.000 1.239 482 F CB -0.476 38.516 39.000 -0.012 0.000 0.991 482 F HN -0.064 nan 8.300 nan 0.000 0.474 483 R N 0.669 121.220 120.500 0.084 0.000 2.091 483 R HA -0.191 4.127 4.340 -0.037 0.000 0.238 483 R C 1.975 178.241 176.300 -0.057 0.000 1.136 483 R CA 1.914 58.018 56.100 0.007 0.000 0.959 483 R CB -0.315 29.988 30.300 0.005 0.000 0.856 483 R HN 0.213 nan 8.270 nan 0.000 0.437 484 N N -0.006 118.635 118.700 -0.098 0.000 2.084 484 N HA -0.211 4.507 4.740 -0.037 0.000 0.190 484 N C 1.497 176.863 175.510 -0.240 0.000 1.030 484 N CA 1.320 54.282 53.050 -0.147 0.000 0.849 484 N CB -0.705 37.709 38.487 -0.122 0.000 1.012 484 N HN 0.307 nan 8.380 nan 0.000 0.423 485 Y N 1.054 121.101 120.300 -0.421 0.000 2.207 485 Y HA -0.098 4.430 4.550 -0.037 0.000 0.287 485 Y C 2.255 178.002 175.900 -0.256 0.000 1.156 485 Y CA 1.574 59.408 58.100 -0.444 0.000 1.182 485 Y CB -0.119 37.994 38.460 -0.579 0.000 0.979 485 Y HN 0.017 nan 8.280 nan 0.000 0.521 486 M N -1.437 118.079 119.600 -0.140 0.000 2.236 486 M HA -0.162 4.296 4.480 -0.037 0.000 0.266 486 M C 2.251 178.455 176.300 -0.161 0.000 1.070 486 M CA 1.384 56.617 55.300 -0.111 0.000 1.137 486 M CB -0.163 32.446 32.600 0.015 0.000 1.378 486 M HN 0.095 nan 8.290 nan 0.000 0.426 487 S N 0.717 116.329 115.700 -0.147 0.000 2.370 487 S HA -0.171 4.277 4.470 -0.037 0.000 0.226 487 S C 1.644 176.155 174.600 -0.148 0.000 1.033 487 S CA 1.487 59.614 58.200 -0.122 0.000 1.011 487 S CB -0.354 62.783 63.200 -0.105 0.000 0.852 487 S HN 0.525 nan 8.310 nan 0.000 0.457 488 E N -0.477 119.572 120.200 -0.252 0.000 2.216 488 E HA 0.075 4.403 4.350 -0.037 0.000 0.192 488 E C 0.926 177.465 176.600 -0.101 0.000 0.973 488 E CA 0.594 56.845 56.400 -0.249 0.000 0.851 488 E CB 0.092 29.486 29.700 -0.510 0.000 0.804 488 E HN 0.654 nan 8.360 nan 0.000 0.477 489 H N -0.926 117.899 119.070 -0.408 0.000 3.078 489 H HA 0.334 4.868 4.556 -0.037 0.000 0.263 489 H C -0.331 174.783 175.328 -0.356 0.000 1.177 489 H CA -0.304 55.469 56.048 -0.458 0.000 1.128 489 H CB 1.106 30.374 29.762 -0.824 0.000 1.623 489 H HN -0.092 nan 8.280 nan 0.000 0.592 490 L N 1.239 122.371 121.223 -0.152 0.000 2.415 490 L HA 0.492 4.810 4.340 -0.037 0.000 0.256 490 L C -0.934 175.910 176.870 -0.043 0.000 1.010 490 L CA -0.770 54.015 54.840 -0.093 0.000 0.826 490 L CB 2.845 44.844 42.059 -0.101 0.000 1.405 490 L HN 0.010 nan 8.230 nan 0.000 0.410 491 L N 0.020 121.241 121.223 -0.003 0.000 2.307 491 L HA 0.616 4.934 4.340 -0.037 0.000 0.252 491 L C -0.522 176.393 176.870 0.076 0.000 1.191 491 L CA -0.978 53.880 54.840 0.030 0.000 1.206 491 L CB 0.987 43.063 42.059 0.029 0.000 1.687 491 L HN 0.487 nan 8.230 nan 0.000 0.520 509 P HA 0.379 nan 4.420 nan 0.000 0.279 509 P C -1.539 175.628 177.300 -0.220 0.000 1.239 509 P CA -0.096 62.786 63.100 -0.362 0.000 0.789 509 P CB 0.722 32.178 31.700 -0.407 0.000 0.933 510 Y N 0.745 120.967 120.300 -0.130 0.000 2.675 510 Y HA 0.630 5.158 4.550 -0.036 0.000 0.328 510 Y C -0.471 175.343 175.900 -0.143 0.000 1.092 510 Y CA -2.014 56.063 58.100 -0.037 0.000 1.190 510 Y CB 0.270 38.729 38.460 -0.001 0.000 1.350 510 Y HN 0.143 nan 8.280 nan 0.000 0.525 511 L N 3.109 124.353 121.223 0.035 0.000 2.295 511 L HA 0.417 4.735 4.340 -0.037 0.000 0.288 511 L C 1.012 177.887 176.870 0.009 0.000 1.079 511 L CA 0.135 54.823 54.840 -0.253 0.000 0.830 511 L CB 0.228 41.914 42.059 -0.621 0.000 1.200 511 L HN 0.776 nan 8.230 nan 0.000 0.438 512 R N 2.043 122.449 120.500 -0.158 0.000 2.064 512 R HA 0.088 4.406 4.340 -0.037 0.000 0.228 512 R C -0.059 176.282 176.300 0.069 0.000 1.144 512 R CA 1.553 57.614 56.100 -0.065 0.000 0.932 512 R CB -0.005 30.069 30.300 -0.376 0.000 0.833 512 R HN 0.773 nan 8.270 nan 0.000 0.429 513 T N -1.012 113.591 114.554 0.081 0.000 2.883 513 T HA 0.491 4.820 4.350 -0.037 0.000 0.301 513 T C -0.731 174.091 174.700 0.204 0.000 1.158 513 T CA -0.971 61.224 62.100 0.158 0.000 1.007 513 T CB 2.333 71.290 68.868 0.150 0.000 1.186 513 T HN 0.408 nan 8.240 nan 0.000 0.499 514 W N 1.107 122.393 121.300 -0.024 0.000 3.047 514 W HA 0.803 5.442 4.660 -0.036 0.000 0.341 514 W C -2.468 174.064 176.519 0.021 0.000 1.225 514 W CA -2.096 55.165 57.345 -0.140 0.000 1.150 514 W CB 0.477 29.804 29.460 -0.222 0.000 1.470 514 W HN 0.868 nan 8.180 nan 0.000 0.578 515 F N -0.548 119.320 119.950 -0.137 0.000 2.817 515 F HA 0.795 5.300 4.527 -0.038 0.000 0.317 515 F C -1.106 174.708 175.800 0.024 0.000 1.168 515 F CA -1.752 56.055 58.000 -0.322 0.000 0.911 515 F CB 1.080 39.895 39.000 -0.309 0.000 1.337 515 F HN 0.374 nan 8.300 nan 0.000 0.464 516 R N 0.069 120.746 120.500 0.295 0.000 2.832 516 R HA 0.875 5.193 4.340 -0.037 0.000 0.271 516 R C -1.333 175.198 176.300 0.385 0.000 0.996 516 R CA -0.778 55.508 56.100 0.309 0.000 0.977 516 R CB 2.368 32.903 30.300 0.392 0.000 1.168 516 R HN 0.967 nan 8.270 nan 0.000 0.482 517 T N -2.202 112.568 114.554 0.361 0.000 2.932 517 T HA 0.271 4.599 4.350 -0.037 0.000 0.318 517 T C 0.467 175.402 174.700 0.391 0.000 1.265 517 T CA -1.035 61.267 62.100 0.337 0.000 1.036 517 T CB 1.861 70.951 68.868 0.371 0.000 1.209 517 T HN 0.489 nan 8.240 nan 0.000 0.484 518 R N 0.547 121.247 120.500 0.332 0.000 2.355 518 R HA -0.023 4.295 4.340 -0.037 0.000 0.219 518 R C 1.675 178.252 176.300 0.461 0.000 1.107 518 R CA 0.912 57.222 56.100 0.350 0.000 1.021 518 R CB -0.224 30.212 30.300 0.228 0.000 0.852 518 R HN 0.614 nan 8.270 nan 0.000 0.475 519 S N -0.892 115.016 115.700 0.347 0.000 2.475 519 S HA 0.258 4.706 4.470 -0.037 0.000 0.224 519 S C 0.193 174.688 174.600 -0.175 0.000 1.042 519 S CA 0.367 58.673 58.200 0.177 0.000 0.935 519 S CB 0.654 63.845 63.200 -0.015 0.000 0.801 519 S HN 0.404 nan 8.310 nan 0.000 0.509 520 A N 0.348 122.892 122.820 -0.460 0.000 2.609 520 A HA 0.718 5.016 4.320 -0.037 0.000 0.291 520 A C -1.538 175.491 177.584 -0.925 0.000 1.096 520 A CA -0.617 50.754 52.037 -1.110 0.000 0.684 520 A CB 0.831 19.343 19.000 -0.813 0.000 1.282 520 A HN 0.315 nan 8.150 nan 0.000 0.412 521 I N 0.843 120.823 120.570 -0.983 0.000 2.412 521 I HA 0.649 4.797 4.170 -0.037 0.000 0.296 521 I C -1.587 174.153 176.117 -0.629 0.000 0.987 521 I CA -1.072 59.862 61.300 -0.610 0.000 1.180 521 I CB 1.057 38.596 38.000 -0.768 0.000 1.340 521 I HN 0.481 nan 8.210 nan 0.000 0.455 522 I N 7.944 128.136 120.570 -0.630 0.000 2.406 522 I HA 0.430 4.579 4.170 -0.037 0.000 0.290 522 I C -0.886 174.957 176.117 -0.457 0.000 0.999 522 I CA -0.254 60.660 61.300 -0.643 0.000 1.124 522 I CB 1.653 39.009 38.000 -1.073 0.000 1.289 522 I HN 0.382 nan 8.210 nan 0.000 0.441 523 L N 6.131 127.177 121.223 -0.295 0.000 2.446 523 L HA 0.407 4.725 4.340 -0.037 0.000 0.268 523 L C -1.094 175.729 176.870 -0.079 0.000 0.975 523 L CA -0.690 54.038 54.840 -0.187 0.000 0.848 523 L CB 1.516 43.423 42.059 -0.253 0.000 1.225 523 L HN 0.497 nan 8.230 nan 0.000 0.410 524 H N 4.388 123.366 119.070 -0.152 0.000 2.581 524 H HA 0.579 5.114 4.556 -0.034 0.000 0.308 524 H C -1.072 174.165 175.328 -0.152 0.000 1.040 524 H CA -0.399 55.575 56.048 -0.124 0.000 1.231 524 H CB 0.796 30.507 29.762 -0.085 0.000 1.396 524 H HN 0.425 nan 8.280 nan 0.000 0.467 525 L N 3.087 124.147 121.223 -0.272 0.000 2.416 525 L HA 0.219 4.537 4.340 -0.037 0.000 0.262 525 L C 1.518 178.032 176.870 -0.593 0.000 1.093 525 L CA -0.260 54.337 54.840 -0.404 0.000 0.801 525 L CB 1.319 43.239 42.059 -0.231 0.000 1.191 525 L HN 0.745 nan 8.230 nan 0.000 0.459 526 S N -0.435 114.848 115.700 -0.695 0.000 2.507 526 S HA -0.125 4.323 4.470 -0.037 0.000 0.235 526 S C 1.101 175.473 174.600 -0.380 0.000 0.988 526 S CA 0.830 58.586 58.200 -0.740 0.000 0.944 526 S CB -0.521 61.830 63.200 -1.416 0.000 0.762 526 S HN 0.853 nan 8.310 nan 0.000 0.526 527 N N 0.954 119.494 118.700 -0.267 0.000 2.336 527 N HA 0.248 4.966 4.740 -0.037 0.000 0.189 527 N C 1.224 176.723 175.510 -0.020 0.000 1.113 527 N CA 0.672 53.658 53.050 -0.105 0.000 0.858 527 N CB -0.226 38.224 38.487 -0.061 0.000 0.970 527 N HN 0.571 nan 8.380 nan 0.000 0.471 528 G N -0.861 107.928 108.800 -0.019 0.000 2.213 528 G HA2 -0.252 3.686 3.960 -0.037 0.000 0.226 528 G HA3 -0.252 3.686 3.960 -0.037 0.000 0.226 528 G C -0.146 174.844 174.900 0.149 0.000 0.992 528 G CA 0.104 45.278 45.100 0.124 0.000 0.632 528 G HN 0.395 nan 8.290 nan 0.000 0.511 529 S N 0.112 115.865 115.700 0.089 0.000 2.549 529 S HA 0.479 4.927 4.470 -0.037 0.000 0.286 529 S C 0.413 175.091 174.600 0.129 0.000 1.314 529 S CA 0.438 58.697 58.200 0.098 0.000 1.062 529 S CB 1.885 65.144 63.200 0.098 0.000 0.865 529 S HN 1.601 nan 8.310 nan 0.000 0.498 530 V N 3.591 123.550 119.914 0.074 0.000 2.680 530 V HA 0.706 4.805 4.120 -0.037 0.000 0.309 530 V C -0.867 175.217 176.094 -0.016 0.000 1.052 530 V CA -0.701 61.615 62.300 0.026 0.000 0.908 530 V CB 1.848 33.644 31.823 -0.045 0.000 1.001 530 V HN 0.892 nan 8.190 nan 0.000 0.431 531 Q N 4.736 124.499 119.800 -0.061 0.000 2.310 531 Q HA 0.645 4.963 4.340 -0.037 0.000 0.270 531 Q C -1.737 174.150 176.000 -0.189 0.000 1.025 531 Q CA -0.693 55.063 55.803 -0.079 0.000 0.772 531 Q CB 2.001 30.721 28.738 -0.031 0.000 1.253 531 Q HN 0.903 nan 8.270 nan 0.000 0.450 532 I N 3.669 124.105 120.570 -0.223 0.000 2.362 532 I HA 0.363 4.511 4.170 -0.037 0.000 0.289 532 I C -0.663 175.133 176.117 -0.535 0.000 0.994 532 I CA -0.746 60.285 61.300 -0.448 0.000 1.158 532 I CB 1.697 39.419 38.000 -0.464 0.000 1.315 532 I HN 0.611 nan 8.210 nan 0.000 0.451 533 N N 6.183 124.527 118.700 -0.593 0.000 2.419 533 N HA 0.502 5.220 4.740 -0.037 0.000 0.277 533 N C -1.300 173.762 175.510 -0.747 0.000 1.006 533 N CA -0.597 52.180 53.050 -0.455 0.000 0.923 533 N CB 1.380 39.744 38.487 -0.205 0.000 1.140 533 N HN 0.302 nan 8.380 nan 0.000 0.488 534 F N 1.502 121.295 119.950 -0.262 0.000 2.408 534 F HA 0.353 4.857 4.527 -0.039 0.000 0.344 534 F C 0.927 176.613 175.800 -0.190 0.000 1.112 534 F CA -0.826 56.986 58.000 -0.313 0.000 1.096 534 F CB 0.586 39.477 39.000 -0.182 0.000 1.129 534 F HN 0.528 nan 8.300 nan 0.000 0.486 535 F N 0.171 120.190 119.950 0.116 0.000 2.084 535 F HA -0.181 4.324 4.527 -0.036 0.000 0.296 535 F C 2.217 178.085 175.800 0.113 0.000 1.111 535 F CA 0.578 58.611 58.000 0.055 0.000 1.224 535 F CB -0.105 38.948 39.000 0.090 0.000 0.991 535 F HN 0.417 nan 8.300 nan 0.000 0.471 536 Q N 0.017 120.022 119.800 0.341 0.000 2.224 536 Q HA -0.156 4.162 4.340 -0.037 0.000 0.203 536 Q C 1.386 177.551 176.000 0.274 0.000 0.970 536 Q CA 1.293 57.255 55.803 0.265 0.000 0.865 536 Q CB -0.421 28.422 28.738 0.174 0.000 0.922 536 Q HN 0.448 nan 8.270 nan 0.000 0.445 537 D N -1.595 118.976 120.400 0.285 0.000 2.490 537 D HA 0.002 4.620 4.640 -0.037 0.000 0.244 537 D C -0.042 176.481 176.300 0.373 0.000 0.979 537 D CA 0.307 54.445 54.000 0.230 0.000 0.924 537 D CB 0.460 41.344 40.800 0.139 0.000 1.075 537 D HN 0.352 nan 8.370 nan 0.000 0.488 538 H N 0.188 119.349 119.070 0.151 0.000 3.109 538 H HA -0.124 4.410 4.556 -0.036 0.000 0.245 538 H C 0.009 175.400 175.328 0.105 0.000 1.187 538 H CA 0.764 56.895 56.048 0.139 0.000 1.136 538 H CB -2.139 27.686 29.762 0.105 0.000 1.243 538 H HN 0.249 nan 8.280 nan 0.000 0.328 539 T N -0.163 114.526 114.554 0.226 0.000 2.899 539 T HA 0.593 4.921 4.350 -0.037 0.000 0.295 539 T C 0.243 175.131 174.700 0.314 0.000 1.033 539 T CA -0.510 61.690 62.100 0.167 0.000 1.084 539 T CB 2.681 71.649 68.868 0.166 0.000 0.979 539 T HN 0.262 nan 8.240 nan 0.000 0.532 540 K N 0.921 121.439 120.400 0.198 0.000 2.502 540 K HA 0.627 4.925 4.320 -0.037 0.000 0.257 540 K C -1.746 174.983 176.600 0.214 0.000 0.938 540 K CA -1.030 55.348 56.287 0.152 0.000 0.819 540 K CB 2.125 34.629 32.500 0.007 0.000 1.333 540 K HN 0.292 nan 8.250 nan 0.000 0.434 541 L N 2.744 124.066 121.223 0.166 0.000 2.385 541 L HA 0.535 4.853 4.340 -0.037 0.000 0.273 541 L C -1.207 175.673 176.870 0.016 0.000 0.990 541 L CA -0.521 54.406 54.840 0.144 0.000 0.821 541 L CB 1.730 43.907 42.059 0.197 0.000 1.279 541 L HN 0.563 nan 8.230 nan 0.000 0.412 542 I N 5.151 125.705 120.570 -0.027 0.000 2.390 542 I HA 0.358 4.506 4.170 -0.037 0.000 0.283 542 I C -0.660 175.463 176.117 0.011 0.000 1.016 542 I CA -0.340 60.952 61.300 -0.014 0.000 1.151 542 I CB 1.109 39.085 38.000 -0.041 0.000 1.293 542 I HN 0.307 nan 8.210 nan 0.000 0.458 543 L N 5.852 127.089 121.223 0.023 0.000 2.290 543 L HA 0.396 4.714 4.340 -0.037 0.000 0.284 543 L C -0.617 176.281 176.870 0.046 0.000 1.078 543 L CA -0.220 54.636 54.840 0.027 0.000 0.815 543 L CB 1.071 43.133 42.059 0.006 0.000 1.162 543 L HN 0.640 nan 8.230 nan 0.000 0.435 544 C N 4.563 123.895 119.300 0.053 0.000 2.521 544 C HA 0.278 4.716 4.460 -0.037 0.000 0.291 544 C C -0.965 174.062 174.990 0.061 0.000 1.074 544 C CA -0.894 58.166 59.018 0.071 0.000 1.495 544 C CB 0.921 28.712 27.740 0.085 0.000 1.862 544 C HN 0.629 nan 8.230 nan 0.000 0.418 545 P HA -0.094 nan 4.420 nan 0.000 0.223 545 P C 1.618 178.953 177.300 0.059 0.000 1.151 545 P CA 0.923 64.056 63.100 0.054 0.000 0.787 545 P CB 0.284 32.019 31.700 0.058 0.000 0.788 546 L N -1.027 120.234 121.223 0.065 0.000 2.131 546 L HA -0.004 4.315 4.340 -0.037 0.000 0.210 546 L C 2.064 178.966 176.870 0.054 0.000 1.092 546 L CA 1.686 56.562 54.840 0.059 0.000 0.759 546 L CB -0.593 41.504 42.059 0.063 0.000 0.903 546 L HN 0.074 nan 8.230 nan 0.000 0.435 547 M N -1.276 118.359 119.600 0.058 0.000 2.484 547 M HA 0.217 4.675 4.480 -0.037 0.000 0.307 547 M C 0.779 177.110 176.300 0.052 0.000 1.149 547 M CA -0.017 55.315 55.300 0.054 0.000 0.972 547 M CB 0.378 33.013 32.600 0.058 0.000 1.400 547 M HN 0.159 nan 8.290 nan 0.000 0.508 548 A N 1.666 124.516 122.820 0.049 0.000 2.415 548 A HA 0.007 4.305 4.320 -0.037 0.000 0.292 548 A C 0.243 177.859 177.584 0.052 0.000 1.452 548 A CA 0.881 52.944 52.037 0.045 0.000 0.750 548 A CB -1.720 17.304 19.000 0.040 0.000 1.099 548 A HN 0.722 nan 8.150 nan 0.000 0.391 549 A N -0.703 122.150 122.820 0.056 0.000 2.515 549 A HA 0.930 5.229 4.320 -0.037 0.000 0.296 549 A C -0.260 177.362 177.584 0.063 0.000 1.094 549 A CA 0.048 52.125 52.037 0.067 0.000 0.718 549 A CB 1.946 20.984 19.000 0.063 0.000 1.307 549 A HN 1.984 nan 8.150 nan 0.000 0.408 550 V N 0.712 120.678 119.914 0.085 0.000 2.733 550 V HA 0.692 4.790 4.120 -0.037 0.000 0.306 550 V C -0.711 175.427 176.094 0.073 0.000 1.084 550 V CA -0.098 62.249 62.300 0.078 0.000 0.905 550 V CB 2.172 34.048 31.823 0.088 0.000 1.010 550 V HN 1.001 nan 8.190 nan 0.000 0.424 551 T N 6.894 121.426 114.554 -0.037 0.000 2.799 551 T HA 0.497 4.825 4.350 -0.037 0.000 0.286 551 T C -1.371 173.282 174.700 -0.079 0.000 0.973 551 T CA 0.082 62.055 62.100 -0.211 0.000 1.035 551 T CB 0.808 69.379 68.868 -0.495 0.000 0.932 551 T HN 0.609 nan 8.240 nan 0.000 0.469 552 Y N 3.483 123.665 120.300 -0.197 0.000 2.341 552 Y HA 0.590 5.120 4.550 -0.034 0.000 0.338 552 Y C -0.999 174.774 175.900 -0.210 0.000 0.965 552 Y CA -1.911 56.119 58.100 -0.115 0.000 1.108 552 Y CB 0.731 39.228 38.460 0.061 0.000 1.180 552 Y HN 0.555 nan 8.280 nan 0.000 0.458 553 I N 6.217 126.460 120.570 -0.546 0.000 2.330 553 I HA 0.178 4.326 4.170 -0.037 0.000 0.286 553 I C -0.104 175.577 176.117 -0.728 0.000 1.025 553 I CA -0.562 60.433 61.300 -0.508 0.000 1.197 553 I CB 0.595 38.422 38.000 -0.289 0.000 1.358 553 I HN 0.618 nan 8.210 nan 0.000 0.467 554 D N 4.054 124.045 120.400 -0.681 0.000 2.341 554 D HA -0.074 4.544 4.640 -0.037 0.000 0.235 554 D C 1.235 177.389 176.300 -0.243 0.000 1.265 554 D CA 0.524 54.230 54.000 -0.492 0.000 0.888 554 D CB 0.763 41.443 40.800 -0.201 0.000 1.192 554 D HN 0.509 nan 8.370 nan 0.000 0.462 555 E N 0.027 120.152 120.200 -0.124 0.000 2.085 555 E HA -0.190 4.138 4.350 -0.037 0.000 0.194 555 E C 1.037 177.612 176.600 -0.041 0.000 0.994 555 E CA 1.052 57.425 56.400 -0.045 0.000 0.801 555 E CB 0.085 29.776 29.700 -0.014 0.000 0.743 555 E HN 0.292 nan 8.360 nan 0.000 0.453 556 K N 0.426 120.800 120.400 -0.044 0.000 2.611 556 K HA 0.030 4.328 4.320 -0.037 0.000 0.193 556 K C -0.130 176.454 176.600 -0.027 0.000 1.026 556 K CA 0.073 56.343 56.287 -0.029 0.000 1.063 556 K CB 0.217 32.706 32.500 -0.019 0.000 0.839 556 K HN 0.010 nan 8.250 nan 0.000 0.505 557 R N -0.391 120.086 120.500 -0.039 0.000 4.000 557 R HA -0.170 4.148 4.340 -0.037 0.000 0.362 557 R C -0.719 175.578 176.300 -0.005 0.000 1.183 557 R CA 0.737 56.827 56.100 -0.017 0.000 1.011 557 R CB -2.647 27.661 30.300 0.014 0.000 1.501 557 R HN 0.319 nan 8.270 nan 0.000 0.553 558 D N 0.664 121.045 120.400 -0.032 0.000 2.450 558 D HA 0.074 4.692 4.640 -0.037 0.000 0.247 558 D C -0.391 175.903 176.300 -0.009 0.000 1.162 558 D CA 0.340 54.337 54.000 -0.006 0.000 0.879 558 D CB 0.075 40.866 40.800 -0.016 0.000 1.163 558 D HN 0.042 nan 8.370 nan 0.000 0.472 559 F N 4.707 124.584 119.950 -0.122 0.000 2.334 559 F HA 0.323 4.829 4.527 -0.035 0.000 0.367 559 F C 0.001 175.709 175.800 -0.153 0.000 1.115 559 F CA -0.700 57.202 58.000 -0.162 0.000 1.116 559 F CB 0.360 39.256 39.000 -0.172 0.000 1.230 559 F HN 0.041 nan 8.300 nan 0.000 0.484 560 R N 4.051 124.410 120.500 -0.236 0.000 2.575 560 R HA 0.374 4.692 4.340 -0.037 0.000 0.293 560 R C -1.111 174.866 176.300 -0.539 0.000 0.983 560 R CA -0.806 55.116 56.100 -0.296 0.000 0.887 560 R CB 1.855 32.009 30.300 -0.242 0.000 1.184 560 R HN 0.460 nan 8.270 nan 0.000 0.445 561 T N 3.219 117.455 114.554 -0.530 0.000 2.794 561 T HA 0.542 4.870 4.350 -0.037 0.000 0.280 561 T C -0.829 173.535 174.700 -0.561 0.000 0.987 561 T CA -0.281 61.569 62.100 -0.418 0.000 0.993 561 T CB 0.526 69.310 68.868 -0.140 0.000 0.939 561 T HN 0.286 nan 8.240 nan 0.000 0.449 562 Y N 0.931 121.230 120.300 -0.001 0.000 2.485 562 Y HA 0.585 5.114 4.550 -0.035 0.000 0.345 562 Y C 0.506 176.419 175.900 0.021 0.000 0.998 562 Y CA -1.352 56.756 58.100 0.014 0.000 1.059 562 Y CB 1.540 40.005 38.460 0.009 0.000 1.234 562 Y HN 0.396 nan 8.280 nan 0.000 0.461 563 R N 2.109 122.727 120.500 0.197 0.000 2.234 563 R HA 0.300 4.619 4.340 -0.037 0.000 0.324 563 R C 0.588 176.968 176.300 0.134 0.000 1.054 563 R CA -0.010 56.171 56.100 0.135 0.000 0.912 563 R CB 0.378 30.744 30.300 0.111 0.000 1.030 563 R HN 0.872 nan 8.270 nan 0.000 0.455 564 L N 1.946 123.224 121.223 0.092 0.000 2.043 564 L HA -0.283 4.035 4.340 -0.037 0.000 0.212 564 L C 2.256 179.151 176.870 0.042 0.000 1.075 564 L CA 1.955 56.828 54.840 0.055 0.000 0.752 564 L CB -0.450 41.630 42.059 0.034 0.000 0.891 564 L HN 0.773 nan 8.230 nan 0.000 0.432 565 S N -0.168 115.560 115.700 0.046 0.000 2.383 565 S HA -0.146 4.302 4.470 -0.037 0.000 0.227 565 S C 1.953 176.575 174.600 0.036 0.000 1.026 565 S CA 0.862 59.080 58.200 0.029 0.000 0.981 565 S CB -0.714 62.503 63.200 0.028 0.000 0.818 565 S HN 0.357 nan 8.310 nan 0.000 0.472 566 L N 0.781 122.060 121.223 0.095 0.000 2.131 566 L HA -0.032 4.286 4.340 -0.037 0.000 0.210 566 L C 2.639 179.622 176.870 0.187 0.000 1.092 566 L CA 1.053 56.005 54.840 0.187 0.000 0.759 566 L CB -0.724 41.494 42.059 0.264 0.000 0.903 566 L HN 0.342 nan 8.230 nan 0.000 0.435 567 L N -0.284 121.001 121.223 0.103 0.000 2.042 567 L HA -0.235 4.083 4.340 -0.037 0.000 0.210 567 L C 2.597 179.461 176.870 -0.010 0.000 1.076 567 L CA 1.443 56.298 54.840 0.024 0.000 0.749 567 L CB -0.517 41.514 42.059 -0.046 0.000 0.893 567 L HN 0.345 nan 8.230 nan 0.000 0.432 568 E N -0.152 120.034 120.200 -0.022 0.000 2.070 568 E HA -0.264 4.064 4.350 -0.037 0.000 0.197 568 E C 2.062 178.603 176.600 -0.098 0.000 1.004 568 E CA 1.405 57.775 56.400 -0.050 0.000 0.805 568 E CB -0.097 29.578 29.700 -0.042 0.000 0.744 568 E HN 0.549 nan 8.360 nan 0.000 0.451 569 E N -0.249 119.848 120.200 -0.172 0.000 2.047 569 E HA -0.137 4.191 4.350 -0.037 0.000 0.191 569 E C 1.715 178.072 176.600 -0.406 0.000 0.987 569 E CA 1.058 57.223 56.400 -0.392 0.000 0.799 569 E CB 0.010 29.248 29.700 -0.769 0.000 0.752 569 E HN 0.389 nan 8.360 nan 0.000 0.449 570 Y N -0.379 119.914 120.300 -0.011 0.000 2.497 570 Y HA 0.203 4.732 4.550 -0.035 0.000 0.265 570 Y C 1.166 177.048 175.900 -0.029 0.000 1.111 570 Y CA 0.094 58.187 58.100 -0.011 0.000 1.288 570 Y CB 1.139 39.602 38.460 0.005 0.000 1.082 570 Y HN 0.090 nan 8.280 nan 0.000 0.536 571 G N 0.203 109.043 108.800 0.066 0.000 2.760 571 G HA2 -0.105 3.833 3.960 -0.037 0.000 0.246 571 G HA3 -0.105 3.833 3.960 -0.037 0.000 0.246 571 G C -0.538 174.340 174.900 -0.037 0.000 1.359 571 G CA -0.908 44.191 45.100 -0.000 0.000 0.861 571 G HN 0.805 nan 8.290 nan 0.000 0.541 572 C N -2.483 116.768 119.300 -0.081 0.000 3.272 572 C HA 0.842 5.280 4.460 -0.037 0.000 0.363 572 C C 1.061 175.984 174.990 -0.110 0.000 1.514 572 C CA -0.327 58.608 59.018 -0.139 0.000 1.185 572 C CB 0.809 28.394 27.740 -0.260 0.000 1.716 572 C HN 2.481 nan 8.230 nan 0.000 0.440 573 C N 0.840 120.066 119.300 -0.122 0.000 2.520 573 C HA 0.509 4.947 4.460 -0.037 0.000 0.376 573 C C 1.720 176.648 174.990 -0.105 0.000 1.268 573 C CA -0.213 58.754 59.018 -0.086 0.000 2.414 573 C CB -0.281 27.425 27.740 -0.056 0.000 2.521 573 C HN 1.087 nan 8.230 nan 0.000 0.618 574 K N 0.480 120.833 120.400 -0.078 0.000 2.113 574 K HA -0.183 4.115 4.320 -0.037 0.000 0.208 574 K C 1.951 178.481 176.600 -0.117 0.000 1.047 574 K CA 2.443 58.680 56.287 -0.083 0.000 0.928 574 K CB -0.100 32.364 32.500 -0.059 0.000 0.716 574 K HN 0.748 nan 8.250 nan 0.000 0.446 575 E N 0.741 120.870 120.200 -0.120 0.000 2.017 575 E HA -0.195 4.133 4.350 -0.037 0.000 0.193 575 E C 1.792 178.213 176.600 -0.299 0.000 0.997 575 E CA 0.890 57.197 56.400 -0.155 0.000 0.804 575 E CB -0.247 29.417 29.700 -0.060 0.000 0.757 575 E HN 0.078 nan 8.360 nan 0.000 0.448 576 L N 0.712 121.710 121.223 -0.374 0.000 1.994 576 L HA -0.121 4.198 4.340 -0.037 0.000 0.208 576 L C 2.093 178.748 176.870 -0.358 0.000 1.071 576 L CA 2.274 56.773 54.840 -0.569 0.000 0.745 576 L CB -1.135 40.601 42.059 -0.539 0.000 0.892 576 L HN 0.136 nan 8.230 nan 0.000 0.431 577 A N -0.897 121.777 122.820 -0.243 0.000 1.873 577 A HA -0.313 3.986 4.320 -0.037 0.000 0.218 577 A C 2.565 180.070 177.584 -0.131 0.000 1.193 577 A CA 2.804 54.744 52.037 -0.161 0.000 0.629 577 A CB -1.432 17.497 19.000 -0.118 0.000 0.826 577 A HN 0.683 nan 8.150 nan 0.000 0.447 578 S N -0.734 114.883 115.700 -0.138 0.000 2.382 578 S HA -0.205 4.243 4.470 -0.037 0.000 0.228 578 S C 2.040 176.577 174.600 -0.105 0.000 1.027 578 S CA 1.376 59.514 58.200 -0.104 0.000 0.991 578 S CB -0.396 62.736 63.200 -0.113 0.000 0.823 578 S HN 0.476 nan 8.310 nan 0.000 0.469 579 R N 1.246 121.620 120.500 -0.210 0.000 2.120 579 R HA 0.205 4.523 4.340 -0.037 0.000 0.234 579 R C 2.272 178.591 176.300 0.032 0.000 1.123 579 R CA 0.976 56.977 56.100 -0.165 0.000 0.975 579 R CB -1.500 28.609 30.300 -0.319 0.000 0.866 579 R HN 0.497 nan 8.270 nan 0.000 0.446 580 L N -0.171 121.020 121.223 -0.052 0.000 2.217 580 L HA -0.019 4.299 4.340 -0.037 0.000 0.211 580 L C 2.584 179.455 176.870 0.001 0.000 1.107 580 L CA 0.876 55.699 54.840 -0.027 0.000 0.783 580 L CB -0.251 41.762 42.059 -0.077 0.000 0.919 580 L HN 0.104 nan 8.230 nan 0.000 0.442 581 R N -0.863 119.645 120.500 0.013 0.000 2.070 581 R HA -0.216 4.102 4.340 -0.037 0.000 0.233 581 R C 2.345 178.681 176.300 0.062 0.000 1.137 581 R CA 1.865 57.982 56.100 0.028 0.000 0.945 581 R CB -0.489 29.831 30.300 0.033 0.000 0.845 581 R HN 0.201 nan 8.270 nan 0.000 0.430 582 Y N 0.902 121.213 120.300 0.018 0.000 2.165 582 Y HA -0.269 4.260 4.550 -0.035 0.000 0.286 582 Y C 2.153 178.091 175.900 0.064 0.000 1.155 582 Y CA 1.552 59.697 58.100 0.074 0.000 1.164 582 Y CB -0.280 38.282 38.460 0.170 0.000 0.978 582 Y HN 0.127 nan 8.280 nan 0.000 0.513 583 A N 0.391 123.303 122.820 0.155 0.000 1.933 583 A HA -0.197 4.101 4.320 -0.037 0.000 0.218 583 A C 2.401 179.936 177.584 -0.081 0.000 1.175 583 A CA 1.671 53.739 52.037 0.051 0.000 0.628 583 A CB -0.734 18.302 19.000 0.061 0.000 0.814 583 A HN 0.485 nan 8.150 nan 0.000 0.444 584 R N -0.042 120.397 120.500 -0.101 0.000 2.075 584 R HA -0.134 4.184 4.340 -0.037 0.000 0.232 584 R C 2.356 178.551 176.300 -0.176 0.000 1.126 584 R CA 2.249 58.244 56.100 -0.175 0.000 0.963 584 R CB -0.757 29.419 30.300 -0.206 0.000 0.858 584 R HN 0.666 nan 8.270 nan 0.000 0.435 585 T N -0.725 113.725 114.554 -0.174 0.000 2.759 585 T HA -0.141 4.187 4.350 -0.037 0.000 0.269 585 T C 2.008 176.591 174.700 -0.196 0.000 1.042 585 T CA 1.140 63.127 62.100 -0.188 0.000 1.140 585 T CB -0.126 68.600 68.868 -0.236 0.000 0.864 585 T HN 0.052 nan 8.240 nan 0.000 0.455 586 M N 1.043 120.505 119.600 -0.229 0.000 2.175 586 M HA 0.096 4.555 4.480 -0.037 0.000 0.264 586 M C 2.610 178.889 176.300 -0.034 0.000 1.063 586 M CA 0.855 56.100 55.300 -0.092 0.000 1.119 586 M CB -1.467 31.059 32.600 -0.123 0.000 1.377 586 M HN 0.342 nan 8.290 nan 0.000 0.415 587 V N 0.379 120.229 119.914 -0.106 0.000 2.548 587 V HA -0.207 3.891 4.120 -0.037 0.000 0.249 587 V C 1.747 177.769 176.094 -0.121 0.000 1.055 587 V CA 1.808 64.031 62.300 -0.127 0.000 1.065 587 V CB -0.368 31.361 31.823 -0.157 0.000 0.681 587 V HN 0.293 nan 8.190 nan 0.000 0.462 588 D N 0.264 120.595 120.400 -0.116 0.000 2.092 588 D HA -0.183 4.435 4.640 -0.037 0.000 0.193 588 D C 2.225 178.459 176.300 -0.108 0.000 0.994 588 D CA 1.631 55.573 54.000 -0.097 0.000 0.828 588 D CB -0.213 40.538 40.800 -0.081 0.000 0.963 588 D HN 0.458 nan 8.370 nan 0.000 0.450 589 K N 0.217 120.545 120.400 -0.120 0.000 2.103 589 K HA -0.092 4.206 4.320 -0.037 0.000 0.207 589 K C 2.380 178.884 176.600 -0.160 0.000 1.048 589 K CA 0.518 56.684 56.287 -0.201 0.000 0.930 589 K CB -0.211 32.090 32.500 -0.333 0.000 0.716 589 K HN 0.189 nan 8.250 nan 0.000 0.444 590 L N 0.663 121.866 121.223 -0.033 0.000 2.093 590 L HA -0.142 4.176 4.340 -0.037 0.000 0.208 590 L C 2.297 179.105 176.870 -0.102 0.000 1.085 590 L CA 0.784 55.607 54.840 -0.028 0.000 0.755 590 L CB -0.254 41.748 42.059 -0.096 0.000 0.904 590 L HN 0.123 nan 8.230 nan 0.000 0.435 591 L N -0.637 120.514 121.223 -0.120 0.000 2.217 591 L HA -0.153 4.165 4.340 -0.037 0.000 0.211 591 L C 2.811 179.625 176.870 -0.092 0.000 1.107 591 L CA 1.188 55.960 54.840 -0.114 0.000 0.783 591 L CB -0.367 41.628 42.059 -0.108 0.000 0.919 591 L HN 0.400 nan 8.230 nan 0.000 0.442 592 S N -1.314 114.326 115.700 -0.101 0.000 2.383 592 S HA -0.064 4.384 4.470 -0.037 0.000 0.227 592 S C 1.289 175.837 174.600 -0.087 0.000 1.026 592 S CA 0.420 58.562 58.200 -0.096 0.000 0.981 592 S CB -0.436 62.691 63.200 -0.122 0.000 0.818 592 S HN 0.341 nan 8.310 nan 0.000 0.472 593 S N 0.000 115.643 115.700 -0.095 0.000 2.498 593 S HA 0.000 4.448 4.470 -0.037 0.000 0.327 593 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 593 S CB 0.000 63.151 63.200 -0.083 0.000 0.593 593 S HN 0.000 nan 8.310 nan 0.000 0.517