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 2i0j_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDXXX XXXXASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLESAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KSVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMXXXXXXP LYDLLLEMLD AH 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.890 176.870 0.033 0.000 1.165 306 L CA 0.000 54.858 54.840 0.030 0.000 0.813 306 L CB 0.000 42.086 42.059 0.045 0.000 0.961 307 A N 0.437 123.289 122.820 0.052 0.000 1.978 307 A HA -0.092 4.089 4.320 -0.231 0.000 0.220 307 A C 1.884 179.478 177.584 0.016 0.000 1.170 307 A CA 1.828 53.882 52.037 0.029 0.000 0.636 307 A CB -0.667 18.351 19.000 0.031 0.000 0.810 307 A HN 0.500 nan 8.150 nan 0.000 0.448 308 L N 0.456 121.699 121.223 0.035 0.000 2.349 308 L HA -0.159 4.042 4.340 -0.231 0.000 0.220 308 L C 2.468 179.343 176.870 0.008 0.000 1.130 308 L CA 1.459 56.311 54.840 0.021 0.000 0.791 308 L CB -0.508 41.577 42.059 0.043 0.000 0.918 308 L HN 0.632 nan 8.230 nan 0.000 0.444 309 S N -1.491 114.213 115.700 0.006 0.000 2.511 309 S HA 0.183 4.514 4.470 -0.231 0.000 0.214 309 S C 0.741 175.334 174.600 -0.012 0.000 0.997 309 S CA -0.484 57.715 58.200 -0.002 0.000 0.908 309 S CB -0.127 63.074 63.200 0.001 0.000 0.803 309 S HN 0.185 nan 8.310 nan 0.000 0.504 310 L N 3.562 124.776 121.223 -0.014 0.000 2.514 310 L HA 0.189 4.390 4.340 -0.231 0.000 0.280 310 L C 1.033 177.877 176.870 -0.042 0.000 1.223 310 L CA -0.043 54.783 54.840 -0.024 0.000 0.864 310 L CB 0.411 42.456 42.059 -0.023 0.000 1.118 310 L HN 0.361 nan 8.230 nan 0.000 0.494 311 T N -0.101 114.421 114.554 -0.054 0.000 2.899 311 T HA 0.409 4.621 4.350 -0.231 0.000 0.284 311 T C 1.224 175.846 174.700 -0.129 0.000 1.004 311 T CA -0.292 61.755 62.100 -0.089 0.000 1.043 311 T CB 1.677 70.494 68.868 -0.084 0.000 1.013 311 T HN 0.661 nan 8.240 nan 0.000 0.518 312 A N 2.011 124.695 122.820 -0.228 0.000 1.894 312 A HA -0.242 3.939 4.320 -0.231 0.000 0.220 312 A C 2.000 179.471 177.584 -0.190 0.000 1.237 312 A CA 2.322 54.174 52.037 -0.308 0.000 0.660 312 A CB -1.288 17.206 19.000 -0.844 0.000 0.835 312 A HN 0.959 nan 8.150 nan 0.000 0.461 313 D N -0.788 119.503 120.400 -0.180 0.000 2.263 313 D HA -0.133 4.369 4.640 -0.231 0.000 0.208 313 D C 2.080 178.364 176.300 -0.027 0.000 0.971 313 D CA 1.403 55.377 54.000 -0.043 0.000 0.867 313 D CB -0.307 40.491 40.800 -0.005 0.000 0.929 313 D HN 0.734 nan 8.370 nan 0.000 0.492 314 Q N -0.408 119.366 119.800 -0.044 0.000 2.163 314 Q HA -0.012 4.189 4.340 -0.231 0.000 0.198 314 Q C 2.037 178.023 176.000 -0.023 0.000 0.954 314 Q CA 0.439 56.227 55.803 -0.025 0.000 0.851 314 Q CB -0.012 28.710 28.738 -0.027 0.000 0.928 314 Q HN 0.114 nan 8.270 nan 0.000 0.459 315 M N 0.564 120.143 119.600 -0.036 0.000 2.067 315 M HA -0.154 4.188 4.480 -0.231 0.000 0.260 315 M C 1.994 178.282 176.300 -0.020 0.000 1.069 315 M CA 1.534 56.815 55.300 -0.032 0.000 1.117 315 M CB -0.400 32.175 32.600 -0.042 0.000 1.334 315 M HN -0.001 nan 8.290 nan 0.000 0.407 316 V N -0.739 119.168 119.914 -0.011 0.000 2.233 316 V HA -0.305 3.677 4.120 -0.231 0.000 0.247 316 V C 2.502 178.603 176.094 0.011 0.000 1.050 316 V CA 2.207 64.510 62.300 0.004 0.000 1.010 316 V CB -1.363 30.475 31.823 0.026 0.000 0.637 316 V HN 0.692 nan 8.190 nan 0.000 0.444 317 S N -0.444 115.264 115.700 0.013 0.000 2.368 317 S HA -0.304 4.027 4.470 -0.231 0.000 0.226 317 S C 2.132 176.743 174.600 0.019 0.000 1.044 317 S CA 2.116 60.327 58.200 0.018 0.000 1.062 317 S CB -0.510 62.699 63.200 0.014 0.000 0.931 317 S HN 0.661 nan 8.310 nan 0.000 0.440 318 A N 1.547 124.371 122.820 0.007 0.000 1.865 318 A HA -0.048 4.133 4.320 -0.231 0.000 0.217 318 A C 2.274 179.866 177.584 0.012 0.000 1.191 318 A CA 1.770 53.809 52.037 0.004 0.000 0.623 318 A CB -1.060 17.932 19.000 -0.013 0.000 0.826 318 A HN 0.584 nan 8.150 nan 0.000 0.444 319 L N -0.726 120.501 121.223 0.007 0.000 2.013 319 L HA -0.249 3.952 4.340 -0.231 0.000 0.212 319 L C 2.667 179.583 176.870 0.075 0.000 1.073 319 L CA 1.518 56.377 54.840 0.031 0.000 0.753 319 L CB -0.662 41.400 42.059 0.006 0.000 0.890 319 L HN 0.411 nan 8.230 nan 0.000 0.432 320 L N -0.633 120.622 121.223 0.053 0.000 2.046 320 L HA -0.234 3.967 4.340 -0.231 0.000 0.208 320 L C 2.084 179.003 176.870 0.081 0.000 1.077 320 L CA 1.305 56.184 54.840 0.065 0.000 0.747 320 L CB -0.585 41.504 42.059 0.051 0.000 0.896 320 L HN 0.257 nan 8.230 nan 0.000 0.432 321 D N 0.236 120.677 120.400 0.069 0.000 2.117 321 D HA -0.141 4.361 4.640 -0.231 0.000 0.198 321 D C 2.220 178.581 176.300 0.102 0.000 0.982 321 D CA 1.298 55.341 54.000 0.072 0.000 0.828 321 D CB -0.070 40.761 40.800 0.051 0.000 0.967 321 D HN 0.279 nan 8.370 nan 0.000 0.464 322 A N 0.788 123.679 122.820 0.119 0.000 2.070 322 A HA -0.127 4.054 4.320 -0.231 0.000 0.220 322 A C 0.842 178.639 177.584 0.355 0.000 1.159 322 A CA 0.675 52.823 52.037 0.185 0.000 0.656 322 A CB -0.279 18.775 19.000 0.091 0.000 0.800 322 A HN 0.034 nan 8.150 nan 0.000 0.453 323 E N 1.235 121.593 120.200 0.264 0.000 2.652 323 E HA 0.038 4.250 4.350 -0.231 0.000 0.255 323 E C -2.025 174.654 176.600 0.132 0.000 0.952 323 E CA -0.776 55.727 56.400 0.172 0.000 0.947 323 E CB 0.131 29.897 29.700 0.110 0.000 0.912 323 E HN 0.448 nan 8.360 nan 0.000 0.489 324 P HA 0.264 nan 4.420 nan 0.000 0.276 324 P C -2.289 175.005 177.300 -0.010 0.000 1.252 324 P CA -1.122 62.008 63.100 0.049 0.000 0.802 324 P CB 0.030 31.738 31.700 0.014 0.000 1.035 325 P HA 0.335 nan 4.420 nan 0.000 0.277 325 P C -0.322 176.924 177.300 -0.092 0.000 1.271 325 P CA -0.307 62.741 63.100 -0.087 0.000 0.795 325 P CB 0.830 32.444 31.700 -0.143 0.000 1.101 326 I N 1.205 121.752 120.570 -0.038 0.000 2.291 326 I HA 0.199 4.230 4.170 -0.231 0.000 0.290 326 I C 0.719 176.821 176.117 -0.024 0.000 1.050 326 I CA -0.639 60.636 61.300 -0.041 0.000 1.245 326 I CB 0.370 38.347 38.000 -0.040 0.000 1.405 326 I HN 0.103 nan 8.210 nan 0.000 0.478 327 L N 5.887 127.091 121.223 -0.032 0.000 2.456 327 L HA 0.346 4.547 4.340 -0.231 0.000 0.257 327 L C -0.577 176.312 176.870 0.033 0.000 1.162 327 L CA -0.591 54.285 54.840 0.059 0.000 0.808 327 L CB 0.312 42.404 42.059 0.055 0.000 1.136 327 L HN 0.355 nan 8.230 nan 0.000 0.466 328 Y N -0.472 119.853 120.300 0.042 0.000 2.496 328 Y HA 0.232 4.647 4.550 -0.225 0.000 0.331 328 Y C 0.615 176.565 175.900 0.083 0.000 1.140 328 Y CA -0.381 57.758 58.100 0.064 0.000 1.166 328 Y CB 1.880 40.379 38.460 0.064 0.000 1.249 328 Y HN 0.479 nan 8.280 nan 0.000 0.479 329 S N 1.038 116.864 115.700 0.211 0.000 2.548 329 S HA 0.122 4.454 4.470 -0.231 0.000 0.277 329 S C -0.362 174.398 174.600 0.266 0.000 1.315 329 S CA -0.612 57.689 58.200 0.169 0.000 1.050 329 S CB 0.134 63.381 63.200 0.079 0.000 0.918 329 S HN 0.663 nan 8.310 nan 0.000 0.497 330 E N 3.350 123.668 120.200 0.197 0.000 2.052 330 E HA 0.396 4.607 4.350 -0.231 0.000 0.283 330 E C -1.016 175.754 176.600 0.283 0.000 1.071 330 E CA -0.189 56.330 56.400 0.198 0.000 0.851 330 E CB 0.346 30.121 29.700 0.125 0.000 1.066 330 E HN 0.596 nan 8.360 nan 0.000 0.396 331 Y N 1.329 121.658 120.300 0.048 0.000 2.927 331 Y HA 0.157 4.568 4.550 -0.232 0.000 0.392 331 Y C -1.844 174.078 175.900 0.037 0.000 1.159 331 Y CA -1.299 56.822 58.100 0.034 0.000 1.220 331 Y CB 0.406 38.884 38.460 0.029 0.000 1.506 331 Y HN 0.206 nan 8.280 nan 0.000 0.481 341 S N 0.247 115.937 115.700 -0.016 0.000 3.332 341 S HA -0.074 4.257 4.470 -0.231 0.000 0.398 341 S C 1.289 175.851 174.600 -0.062 0.000 1.174 341 S CA 1.112 59.294 58.200 -0.030 0.000 0.953 341 S CB -0.285 62.903 63.200 -0.020 0.000 0.664 341 S HN 1.216 nan 8.310 nan 0.000 0.491 342 M N 6.103 125.666 119.600 -0.061 0.000 2.081 342 M HA 0.057 4.398 4.480 -0.231 0.000 0.261 342 M C 1.770 178.017 176.300 -0.089 0.000 1.075 342 M CA 1.820 57.066 55.300 -0.090 0.000 1.133 342 M CB -0.416 32.145 32.600 -0.066 0.000 1.330 342 M HN 0.767 nan 8.290 nan 0.000 0.414 343 M N -0.161 119.416 119.600 -0.038 0.000 2.108 343 M HA -0.047 4.295 4.480 -0.231 0.000 0.261 343 M C 2.242 178.522 176.300 -0.034 0.000 1.066 343 M CA 1.771 57.062 55.300 -0.016 0.000 1.107 343 M CB -2.315 30.294 32.600 0.014 0.000 1.356 343 M HN 0.464 nan 8.290 nan 0.000 0.406 344 G N 0.647 109.427 108.800 -0.034 0.000 2.586 344 G HA2 -0.240 3.581 3.960 -0.231 0.000 0.218 344 G HA3 -0.240 3.581 3.960 -0.231 0.000 0.218 344 G C 1.683 176.557 174.900 -0.043 0.000 1.216 344 G CA 1.013 46.096 45.100 -0.029 0.000 0.786 344 G HN 0.419 nan 8.290 nan 0.000 0.583 345 L N -0.055 121.120 121.223 -0.081 0.000 2.012 345 L HA -0.092 4.110 4.340 -0.231 0.000 0.210 345 L C 3.051 179.851 176.870 -0.117 0.000 1.073 345 L CA 0.902 55.673 54.840 -0.115 0.000 0.748 345 L CB -0.505 41.421 42.059 -0.220 0.000 0.891 345 L HN 0.226 nan 8.230 nan 0.000 0.431 346 L N -1.064 120.062 121.223 -0.161 0.000 2.046 346 L HA -0.205 3.996 4.340 -0.231 0.000 0.208 346 L C 2.627 179.469 176.870 -0.045 0.000 1.077 346 L CA 1.549 56.283 54.840 -0.176 0.000 0.747 346 L CB -0.913 40.988 42.059 -0.263 0.000 0.896 346 L HN 0.278 nan 8.230 nan 0.000 0.432 347 T N -0.697 113.847 114.554 -0.017 0.000 2.708 347 T HA -0.190 4.022 4.350 -0.231 0.000 0.266 347 T C 1.813 176.523 174.700 0.017 0.000 1.037 347 T CA 1.394 63.506 62.100 0.020 0.000 1.146 347 T CB -0.310 68.566 68.868 0.014 0.000 0.865 347 T HN 0.317 nan 8.240 nan 0.000 0.435 348 N N 0.846 119.550 118.700 0.006 0.000 2.149 348 N HA -0.108 4.493 4.740 -0.231 0.000 0.188 348 N C 1.945 177.476 175.510 0.035 0.000 1.019 348 N CA 0.985 54.046 53.050 0.018 0.000 0.857 348 N CB -0.199 38.300 38.487 0.020 0.000 0.997 348 N HN 0.216 nan 8.380 nan 0.000 0.426 349 L N 1.419 122.662 121.223 0.034 0.000 1.994 349 L HA -0.045 4.157 4.340 -0.231 0.000 0.208 349 L C 2.341 179.260 176.870 0.082 0.000 1.071 349 L CA 1.943 56.818 54.840 0.059 0.000 0.745 349 L CB -1.004 41.083 42.059 0.048 0.000 0.892 349 L HN 0.109 nan 8.230 nan 0.000 0.431 350 A N -0.852 122.021 122.820 0.089 0.000 1.978 350 A HA -0.228 3.953 4.320 -0.231 0.000 0.220 350 A C 1.968 179.595 177.584 0.072 0.000 1.170 350 A CA 1.929 54.040 52.037 0.124 0.000 0.636 350 A CB -0.847 18.263 19.000 0.184 0.000 0.810 350 A HN 0.567 nan 8.150 nan 0.000 0.448 351 D N -0.508 119.911 120.400 0.031 0.000 2.097 351 D HA -0.105 4.397 4.640 -0.231 0.000 0.197 351 D C 2.184 178.498 176.300 0.023 0.000 0.984 351 D CA 1.136 55.132 54.000 -0.008 0.000 0.826 351 D CB -0.347 40.443 40.800 -0.017 0.000 0.973 351 D HN 0.423 nan 8.370 nan 0.000 0.460 352 R N 0.519 121.056 120.500 0.061 0.000 2.115 352 R HA -0.049 4.153 4.340 -0.231 0.000 0.230 352 R C 2.118 178.524 176.300 0.178 0.000 1.111 352 R CA 0.767 56.929 56.100 0.103 0.000 0.976 352 R CB -0.015 30.360 30.300 0.126 0.000 0.870 352 R HN 0.320 nan 8.270 nan 0.000 0.445 353 E N 0.337 120.631 120.200 0.157 0.000 2.152 353 E HA -0.158 4.053 4.350 -0.231 0.000 0.192 353 E C 1.786 178.483 176.600 0.161 0.000 0.983 353 E CA 0.485 56.996 56.400 0.185 0.000 0.818 353 E CB 0.038 29.816 29.700 0.129 0.000 0.758 353 E HN 0.070 nan 8.360 nan 0.000 0.467 354 L N 0.618 121.899 121.223 0.097 0.000 2.081 354 L HA -0.219 3.982 4.340 -0.231 0.000 0.212 354 L C 2.175 179.069 176.870 0.040 0.000 1.080 354 L CA 1.387 56.258 54.840 0.053 0.000 0.754 354 L CB -0.420 41.611 42.059 -0.046 0.000 0.893 354 L HN -0.010 nan 8.230 nan 0.000 0.433 355 V N -0.922 118.992 119.914 0.001 0.000 2.237 355 V HA -0.337 3.644 4.120 -0.231 0.000 0.245 355 V C 2.480 178.538 176.094 -0.060 0.000 1.046 355 V CA 1.985 64.240 62.300 -0.076 0.000 1.007 355 V CB -0.954 30.756 31.823 -0.188 0.000 0.638 355 V HN 0.524 nan 8.190 nan 0.000 0.445 356 H N -0.942 118.166 119.070 0.064 0.000 2.489 356 H HA -0.117 4.299 4.556 -0.233 0.000 0.293 356 H C 2.152 177.556 175.328 0.127 0.000 1.066 356 H CA 1.850 57.949 56.048 0.085 0.000 1.305 356 H CB -0.127 29.677 29.762 0.070 0.000 1.386 356 H HN 0.415 nan 8.280 nan 0.000 0.551 357 M N 0.323 120.054 119.600 0.217 0.000 2.200 357 M HA -0.091 4.251 4.480 -0.231 0.000 0.265 357 M C 1.950 178.438 176.300 0.312 0.000 1.066 357 M CA 1.182 56.627 55.300 0.240 0.000 1.127 357 M CB 0.062 32.768 32.600 0.177 0.000 1.379 357 M HN 0.088 nan 8.290 nan 0.000 0.420 358 I N 0.798 121.477 120.570 0.182 0.000 2.142 358 I HA -0.337 3.694 4.170 -0.231 0.000 0.240 358 I C 1.906 178.100 176.117 0.127 0.000 1.078 358 I CA 1.147 62.528 61.300 0.135 0.000 1.343 358 I CB -0.894 37.149 38.000 0.073 0.000 1.046 358 I HN 0.371 nan 8.210 nan 0.000 0.405 359 N N 0.254 119.029 118.700 0.124 0.000 2.137 359 N HA -0.260 4.341 4.740 -0.231 0.000 0.190 359 N C 1.461 177.052 175.510 0.134 0.000 1.017 359 N CA 1.564 54.681 53.050 0.111 0.000 0.859 359 N CB -0.536 38.019 38.487 0.114 0.000 1.002 359 N HN 0.533 nan 8.380 nan 0.000 0.428 360 W N 2.047 123.357 121.300 0.016 0.000 2.353 360 W HA -0.047 4.699 4.660 0.143 0.000 0.319 360 W C 2.464 178.937 176.519 -0.076 0.000 1.207 360 W CA 2.251 59.587 57.345 -0.016 0.000 1.291 360 W CB -0.771 28.678 29.460 -0.017 0.000 1.159 360 W HN 0.069 nan 8.180 nan 0.000 0.478 361 A N 1.011 123.631 122.820 -0.334 0.000 1.903 361 A HA -0.336 3.845 4.320 -0.231 0.000 0.219 361 A C 1.955 179.200 177.584 -0.565 0.000 1.191 361 A CA 2.630 54.120 52.037 -0.910 0.000 0.638 361 A CB -1.055 17.552 19.000 -0.654 0.000 0.823 361 A HN 0.469 nan 8.150 nan 0.000 0.451 362 K N -0.822 119.517 120.400 -0.101 0.000 2.281 362 K HA -0.138 4.043 4.320 -0.231 0.000 0.203 362 K C 1.688 178.282 176.600 -0.011 0.000 1.046 362 K CA 1.377 57.721 56.287 0.096 0.000 0.938 362 K CB -0.136 32.414 32.500 0.083 0.000 0.737 362 K HN 0.496 nan 8.250 nan 0.000 0.458 363 R N 0.463 120.868 120.500 -0.159 0.000 2.334 363 R HA 0.110 4.311 4.340 -0.231 0.000 0.216 363 R C -0.084 176.076 176.300 -0.233 0.000 0.905 363 R CA 0.003 56.017 56.100 -0.144 0.000 1.064 363 R CB 0.374 30.616 30.300 -0.096 0.000 1.046 363 R HN -0.084 nan 8.270 nan 0.000 0.508 364 V N 4.304 123.982 119.914 -0.394 0.000 2.439 364 V HA 0.118 4.099 4.120 -0.231 0.000 0.271 364 V C -2.074 173.942 176.094 -0.130 0.000 1.040 364 V CA -1.729 60.339 62.300 -0.387 0.000 1.002 364 V CB 0.750 32.177 31.823 -0.661 0.000 1.000 364 V HN -0.042 nan 8.190 nan 0.000 0.477 365 P HA 0.079 nan 4.420 nan 0.000 0.255 365 P C 1.022 178.340 177.300 0.031 0.000 1.161 365 P CA 1.748 64.839 63.100 -0.016 0.000 0.768 365 P CB 0.136 31.820 31.700 -0.028 0.000 0.746 366 G N 2.662 111.525 108.800 0.106 0.000 2.213 366 G HA2 -0.358 3.464 3.960 -0.231 0.000 0.226 366 G HA3 -0.358 3.464 3.960 -0.231 0.000 0.226 366 G C 0.749 175.834 174.900 0.309 0.000 0.992 366 G CA 0.070 45.318 45.100 0.247 0.000 0.632 366 G HN 0.471 nan 8.290 nan 0.000 0.511 367 F N 2.359 122.323 119.950 0.024 0.000 2.060 367 F HA 0.030 4.434 4.527 -0.205 0.000 0.295 367 F C 2.807 178.612 175.800 0.008 0.000 1.120 367 F CA 2.918 60.917 58.000 -0.002 0.000 1.205 367 F CB -0.548 38.388 39.000 -0.107 0.000 0.986 367 F HN 0.442 nan 8.300 nan 0.000 0.470 368 V N -1.776 118.129 119.914 -0.015 0.000 2.688 368 V HA -0.227 3.755 4.120 -0.231 0.000 0.256 368 V C 1.477 177.479 176.094 -0.153 0.000 1.084 368 V CA 2.083 64.308 62.300 -0.125 0.000 1.103 368 V CB -1.134 30.676 31.823 -0.021 0.000 0.688 368 V HN 0.267 nan 8.190 nan 0.000 0.480 369 D N 0.593 120.926 120.400 -0.112 0.000 2.378 369 D HA 0.164 4.665 4.640 -0.231 0.000 0.227 369 D C 0.809 176.964 176.300 -0.242 0.000 1.012 369 D CA 0.534 54.424 54.000 -0.184 0.000 0.905 369 D CB -0.006 40.634 40.800 -0.266 0.000 0.895 369 D HN 0.473 nan 8.370 nan 0.000 0.532 370 L N 0.321 121.404 121.223 -0.233 0.000 2.431 370 L HA 0.221 4.423 4.340 -0.231 0.000 0.260 370 L C 1.155 177.890 176.870 -0.224 0.000 1.098 370 L CA -0.776 53.928 54.840 -0.226 0.000 0.800 370 L CB 0.871 42.785 42.059 -0.242 0.000 1.210 370 L HN -0.110 nan 8.230 nan 0.000 0.465 371 T N -1.980 112.464 114.554 -0.184 0.000 2.860 371 T HA 0.123 4.334 4.350 -0.231 0.000 0.299 371 T C 1.142 175.770 174.700 -0.120 0.000 1.045 371 T CA -0.567 61.456 62.100 -0.128 0.000 1.071 371 T CB 0.943 69.758 68.868 -0.088 0.000 0.985 371 T HN 0.539 nan 8.240 nan 0.000 0.537 372 L N 0.627 121.809 121.223 -0.069 0.000 2.046 372 L HA -0.156 4.045 4.340 -0.231 0.000 0.208 372 L C 2.858 179.721 176.870 -0.012 0.000 1.077 372 L CA 1.905 56.713 54.840 -0.054 0.000 0.747 372 L CB -0.639 41.409 42.059 -0.017 0.000 0.896 372 L HN 0.939 nan 8.230 nan 0.000 0.432 373 H N -0.234 118.826 119.070 -0.017 0.000 2.387 373 H HA -0.219 4.200 4.556 -0.228 0.000 0.299 373 H C 1.483 176.870 175.328 0.099 0.000 1.099 373 H CA 2.191 58.278 56.048 0.064 0.000 1.315 373 H CB 0.107 29.909 29.762 0.067 0.000 1.380 373 H HN 0.407 nan 8.280 nan 0.000 0.513 374 D N 0.254 120.600 120.400 -0.091 0.000 2.183 374 D HA -0.082 4.420 4.640 -0.231 0.000 0.203 374 D C 2.473 178.810 176.300 0.062 0.000 0.969 374 D CA 0.690 54.657 54.000 -0.054 0.000 0.842 374 D CB -0.104 40.568 40.800 -0.213 0.000 0.957 374 D HN 0.528 nan 8.370 nan 0.000 0.484 375 Q N -0.137 119.603 119.800 -0.101 0.000 2.079 375 Q HA -0.060 4.142 4.340 -0.231 0.000 0.200 375 Q C 2.171 178.247 176.000 0.126 0.000 0.974 375 Q CA 0.737 56.467 55.803 -0.121 0.000 0.840 375 Q CB 0.121 28.650 28.738 -0.349 0.000 0.898 375 Q HN 0.151 nan 8.270 nan 0.000 0.430 376 V N 0.673 120.577 119.914 -0.018 0.000 2.427 376 V HA -0.248 3.734 4.120 -0.231 0.000 0.248 376 V C 2.272 178.335 176.094 -0.051 0.000 1.051 376 V CA 1.839 64.066 62.300 -0.122 0.000 1.048 376 V CB -0.653 30.919 31.823 -0.419 0.000 0.666 376 V HN 0.523 nan 8.190 nan 0.000 0.456 377 H N -0.288 118.758 119.070 -0.041 0.000 2.428 377 H HA -0.007 4.412 4.556 -0.229 0.000 0.296 377 H C 2.122 177.533 175.328 0.140 0.000 1.062 377 H CA 1.402 57.511 56.048 0.103 0.000 1.350 377 H CB 0.125 29.959 29.762 0.120 0.000 1.403 377 H HN 0.359 nan 8.280 nan 0.000 0.533 378 L N 0.124 121.517 121.223 0.283 0.000 2.072 378 L HA -0.128 4.074 4.340 -0.231 0.000 0.205 378 L C 2.854 179.819 176.870 0.158 0.000 1.079 378 L CA 0.593 55.571 54.840 0.230 0.000 0.752 378 L CB -0.270 42.035 42.059 0.410 0.000 0.906 378 L HN 0.219 nan 8.230 nan 0.000 0.436 379 L N -0.293 121.053 121.223 0.205 0.000 2.027 379 L HA -0.222 3.980 4.340 -0.231 0.000 0.206 379 L C 2.622 179.621 176.870 0.216 0.000 1.074 379 L CA 1.405 56.361 54.840 0.192 0.000 0.745 379 L CB -0.488 41.680 42.059 0.182 0.000 0.898 379 L HN 0.354 nan 8.230 nan 0.000 0.433 380 E N -0.330 119.955 120.200 0.142 0.000 2.130 380 E HA -0.290 3.921 4.350 -0.231 0.000 0.196 380 E C 2.205 178.960 176.600 0.258 0.000 0.998 380 E CA 1.669 58.195 56.400 0.210 0.000 0.806 380 E CB -0.030 29.745 29.700 0.125 0.000 0.738 380 E HN 0.287 nan 8.360 nan 0.000 0.459 381 S N -1.260 114.462 115.700 0.037 0.000 2.461 381 S HA 0.083 4.414 4.470 -0.231 0.000 0.228 381 S C 1.330 175.912 174.600 -0.030 0.000 1.005 381 S CA 0.804 58.977 58.200 -0.045 0.000 0.942 381 S CB 0.103 63.176 63.200 -0.212 0.000 0.776 381 S HN 0.420 nan 8.310 nan 0.000 0.514 382 A N 0.580 123.419 122.820 0.031 0.000 2.603 382 A HA 0.306 4.487 4.320 -0.231 0.000 0.277 382 A C 1.356 178.936 177.584 -0.006 0.000 1.158 382 A CA -0.196 51.827 52.037 -0.023 0.000 0.962 382 A CB -0.489 18.525 19.000 0.023 0.000 1.189 382 A HN 0.800 nan 8.150 nan 0.000 0.552 383 W N -0.875 120.435 121.300 0.017 0.000 2.355 383 W HA -0.161 4.346 4.660 -0.256 0.000 0.309 383 W C 1.016 177.542 176.519 0.012 0.000 1.206 383 W CA 1.216 58.574 57.345 0.021 0.000 1.284 383 W CB -0.997 28.478 29.460 0.025 0.000 1.145 383 W HN 0.286 nan 8.180 nan 0.000 0.502 384 L N 1.896 122.397 121.223 -1.203 0.000 2.109 384 L HA -0.085 4.116 4.340 -0.231 0.000 0.207 384 L C 2.587 179.206 176.870 -0.418 0.000 1.086 384 L CA 1.969 56.195 54.840 -1.024 0.000 0.760 384 L CB -0.939 40.277 42.059 -1.406 0.000 0.910 384 L HN -0.011 nan 8.230 nan 0.000 0.437 385 E N -0.462 119.539 120.200 -0.332 0.000 2.077 385 E HA -0.239 3.972 4.350 -0.231 0.000 0.193 385 E C 2.270 178.808 176.600 -0.103 0.000 0.989 385 E CA 1.661 57.960 56.400 -0.169 0.000 0.800 385 E CB -0.197 29.432 29.700 -0.119 0.000 0.746 385 E HN 0.535 nan 8.360 nan 0.000 0.452 386 I N 1.084 121.601 120.570 -0.090 0.000 2.179 386 I HA -0.283 3.748 4.170 -0.231 0.000 0.242 386 I C 2.433 178.506 176.117 -0.073 0.000 1.088 386 I CA 0.968 62.215 61.300 -0.089 0.000 1.357 386 I CB -0.216 37.738 38.000 -0.076 0.000 1.051 386 I HN 0.128 nan 8.210 nan 0.000 0.409 387 L N -0.233 120.976 121.223 -0.022 0.000 2.042 387 L HA -0.254 3.947 4.340 -0.231 0.000 0.210 387 L C 2.663 179.533 176.870 0.001 0.000 1.076 387 L CA 1.549 56.404 54.840 0.024 0.000 0.749 387 L CB -0.407 41.719 42.059 0.111 0.000 0.893 387 L HN 0.321 nan 8.230 nan 0.000 0.432 388 M N -0.752 118.826 119.600 -0.038 0.000 2.099 388 M HA -0.234 4.107 4.480 -0.231 0.000 0.262 388 M C 2.381 178.678 176.300 -0.005 0.000 1.067 388 M CA 1.760 57.030 55.300 -0.050 0.000 1.124 388 M CB -0.346 32.203 32.600 -0.084 0.000 1.353 388 M HN 0.193 nan 8.290 nan 0.000 0.410 389 I N 0.438 121.038 120.570 0.049 0.000 2.423 389 I HA -0.187 3.844 4.170 -0.231 0.000 0.254 389 I C 2.147 178.477 176.117 0.355 0.000 1.151 389 I CA 1.462 62.885 61.300 0.205 0.000 1.421 389 I CB -0.284 37.839 38.000 0.205 0.000 1.079 389 I HN 0.260 nan 8.210 nan 0.000 0.431 390 G N 0.733 109.666 108.800 0.222 0.000 2.404 390 G HA2 -0.258 3.563 3.960 -0.231 0.000 0.215 390 G HA3 -0.258 3.563 3.960 -0.231 0.000 0.215 390 G C 1.481 176.464 174.900 0.138 0.000 1.174 390 G CA 0.870 46.122 45.100 0.253 0.000 0.780 390 G HN 0.384 nan 8.290 nan 0.000 0.537 391 L N 0.996 122.228 121.223 0.016 0.000 1.948 391 L HA -0.023 4.179 4.340 -0.231 0.000 0.212 391 L C 2.877 179.678 176.870 -0.115 0.000 1.074 391 L CA 1.672 56.436 54.840 -0.127 0.000 0.753 391 L CB -0.986 40.913 42.059 -0.267 0.000 0.888 391 L HN 0.068 nan 8.230 nan 0.000 0.432 392 V N 0.030 119.886 119.914 -0.097 0.000 2.418 392 V HA -0.378 3.604 4.120 -0.231 0.000 0.258 392 V C 2.203 178.324 176.094 0.046 0.000 1.088 392 V CA 2.439 64.677 62.300 -0.103 0.000 1.091 392 V CB -0.945 30.770 31.823 -0.181 0.000 0.669 392 V HN 0.791 nan 8.190 nan 0.000 0.461 393 W N 1.921 123.178 121.300 -0.071 0.000 2.407 393 W HA -0.152 4.365 4.660 -0.239 0.000 0.305 393 W C 2.541 178.925 176.519 -0.225 0.000 1.196 393 W CA 1.553 58.782 57.345 -0.195 0.000 1.311 393 W CB -0.152 28.865 29.460 -0.739 0.000 1.135 393 W HN 0.306 nan 8.180 nan 0.000 0.514 394 R N 0.250 120.589 120.500 -0.269 0.000 2.307 394 R HA 0.072 4.274 4.340 -0.231 0.000 0.199 394 R C 1.282 177.447 176.300 -0.225 0.000 1.000 394 R CA 1.118 57.011 56.100 -0.345 0.000 1.023 394 R CB -0.605 29.607 30.300 -0.147 0.000 0.908 394 R HN -0.116 nan 8.270 nan 0.000 0.473 395 S N 0.574 116.152 115.700 -0.203 0.000 2.614 395 S HA 0.239 4.570 4.470 -0.231 0.000 0.230 395 S C 1.287 175.808 174.600 -0.132 0.000 0.952 395 S CA -0.239 57.890 58.200 -0.118 0.000 0.949 395 S CB 0.174 63.254 63.200 -0.200 0.000 0.786 395 S HN 0.271 nan 8.310 nan 0.000 0.478 396 M N 0.822 120.268 119.600 -0.256 0.000 2.200 396 M HA 0.022 4.364 4.480 -0.231 0.000 0.265 396 M C 0.850 176.978 176.300 -0.287 0.000 1.066 396 M CA 1.352 56.488 55.300 -0.274 0.000 1.127 396 M CB -0.201 32.145 32.600 -0.423 0.000 1.379 396 M HN 0.255 nan 8.290 nan 0.000 0.420 397 E N -0.277 119.679 120.200 -0.406 0.000 2.349 397 E HA 0.039 4.251 4.350 -0.231 0.000 0.201 397 E C -0.456 175.623 176.600 -0.868 0.000 1.087 397 E CA 0.031 56.102 56.400 -0.548 0.000 1.128 397 E CB 0.161 29.517 29.700 -0.573 0.000 1.188 397 E HN 0.432 nan 8.360 nan 0.000 0.445 398 H N 0.414 119.406 119.070 -0.130 0.000 2.712 398 H HA 0.149 4.564 4.556 -0.235 0.000 0.226 398 H C -2.530 172.748 175.328 -0.082 0.000 1.422 398 H CA -1.917 54.073 56.048 -0.097 0.000 1.270 398 H CB 0.198 29.898 29.762 -0.103 0.000 1.891 398 H HN 0.139 nan 8.280 nan 0.000 0.518 399 P HA -0.066 nan 4.420 nan 0.000 0.261 399 P C 1.238 178.541 177.300 0.005 0.000 1.165 399 P CA 1.702 64.785 63.100 -0.027 0.000 0.759 399 P CB 0.732 32.407 31.700 -0.042 0.000 0.772 400 G N 2.118 110.921 108.800 0.005 0.000 2.199 400 G HA2 -0.227 3.594 3.960 -0.231 0.000 0.254 400 G HA3 -0.227 3.594 3.960 -0.231 0.000 0.254 400 G C 0.019 174.949 174.900 0.050 0.000 0.982 400 G CA 0.220 45.334 45.100 0.025 0.000 0.632 400 G HN 0.616 nan 8.290 nan 0.000 0.529 401 K N -0.720 119.705 120.400 0.041 0.000 2.444 401 K HA 0.769 4.950 4.320 -0.231 0.000 0.252 401 K C -0.724 175.853 176.600 -0.040 0.000 0.993 401 K CA -0.957 55.358 56.287 0.046 0.000 0.847 401 K CB 2.057 34.583 32.500 0.044 0.000 1.340 401 K HN 0.062 nan 8.250 nan 0.000 0.446 402 L N 2.746 123.911 121.223 -0.096 0.000 2.316 402 L HA 0.324 4.526 4.340 -0.231 0.000 0.280 402 L C -0.618 176.022 176.870 -0.383 0.000 1.006 402 L CA -0.873 53.743 54.840 -0.373 0.000 0.836 402 L CB 1.238 42.856 42.059 -0.734 0.000 1.221 402 L HN 0.363 nan 8.230 nan 0.000 0.418 403 L N 3.607 124.615 121.223 -0.357 0.000 2.391 403 L HA 0.181 4.382 4.340 -0.231 0.000 0.249 403 L C 0.741 177.443 176.870 -0.279 0.000 1.308 403 L CA 0.550 55.211 54.840 -0.299 0.000 1.209 403 L CB -0.557 41.312 42.059 -0.317 0.000 1.401 403 L HN 0.390 nan 8.230 nan 0.000 0.416 404 F N 1.750 121.616 119.950 -0.139 0.000 2.091 404 F HA -0.099 4.287 4.527 -0.235 0.000 0.299 404 F C 1.590 177.314 175.800 -0.126 0.000 1.103 404 F CA 1.458 59.386 58.000 -0.119 0.000 1.228 404 F CB -0.380 38.562 39.000 -0.097 0.000 0.984 404 F HN 0.522 nan 8.300 nan 0.000 0.477 405 A N -1.899 120.936 122.820 0.025 0.000 2.569 405 A HA 0.561 4.742 4.320 -0.231 0.000 0.290 405 A C -2.070 175.383 177.584 -0.218 0.000 1.136 405 A CA -1.090 50.871 52.037 -0.127 0.000 0.710 405 A CB 0.499 19.443 19.000 -0.094 0.000 1.303 405 A HN -0.139 nan 8.150 nan 0.000 0.413 406 P HA -0.049 nan 4.420 nan 0.000 0.223 406 P C 0.484 177.701 177.300 -0.138 0.000 1.151 406 P CA 1.298 64.203 63.100 -0.325 0.000 0.787 406 P CB 0.165 31.557 31.700 -0.513 0.000 0.788 407 N N -0.516 118.135 118.700 -0.081 0.000 2.328 407 N HA 0.120 4.721 4.740 -0.231 0.000 0.247 407 N C -0.364 175.248 175.510 0.170 0.000 1.165 407 N CA -0.081 53.057 53.050 0.147 0.000 0.873 407 N CB 0.160 38.853 38.487 0.343 0.000 1.125 407 N HN 0.036 nan 8.380 nan 0.000 0.513 408 L N 0.735 121.990 121.223 0.054 0.000 2.422 408 L HA 0.438 4.639 4.340 -0.231 0.000 0.263 408 L C -1.860 175.056 176.870 0.076 0.000 1.372 408 L CA -0.459 54.408 54.840 0.045 0.000 0.857 408 L CB 1.004 43.063 42.059 -0.000 0.000 1.024 408 L HN 0.104 nan 8.230 nan 0.000 0.507 409 L N 3.343 124.591 121.223 0.041 0.000 2.262 409 L HA 0.654 4.855 4.340 -0.231 0.000 0.288 409 L C -1.197 175.730 176.870 0.096 0.000 1.035 409 L CA -0.003 54.842 54.840 0.008 0.000 0.820 409 L CB 0.710 42.710 42.059 -0.098 0.000 1.204 409 L HN 0.417 nan 8.230 nan 0.000 0.424 410 L N 3.387 124.740 121.223 0.218 0.000 2.334 410 L HA 0.642 4.844 4.340 -0.231 0.000 0.270 410 L C -0.796 176.251 176.870 0.295 0.000 1.018 410 L CA -1.028 53.983 54.840 0.285 0.000 0.811 410 L CB 1.833 44.195 42.059 0.506 0.000 1.271 410 L HN 0.600 nan 8.230 nan 0.000 0.443 411 D N -1.084 119.441 120.400 0.209 0.000 2.374 411 D HA 0.273 4.774 4.640 -0.231 0.000 0.239 411 D C 0.720 177.063 176.300 0.072 0.000 0.991 411 D CA -0.944 53.153 54.000 0.161 0.000 0.960 411 D CB 1.304 42.145 40.800 0.068 0.000 1.284 411 D HN 0.421 nan 8.370 nan 0.000 0.512 412 R N 0.505 121.056 120.500 0.085 0.000 2.165 412 R HA -0.312 3.889 4.340 -0.231 0.000 0.254 412 R C 1.244 177.413 176.300 -0.218 0.000 1.153 412 R CA 1.940 58.018 56.100 -0.036 0.000 0.971 412 R CB -0.335 29.978 30.300 0.022 0.000 0.878 412 R HN 0.501 nan 8.270 nan 0.000 0.449 413 N N 0.634 119.256 118.700 -0.131 0.000 2.025 413 N HA -0.188 4.413 4.740 -0.231 0.000 0.194 413 N C 1.681 177.071 175.510 -0.200 0.000 1.044 413 N CA 1.750 54.719 53.050 -0.135 0.000 0.851 413 N CB -0.376 38.067 38.487 -0.072 0.000 1.036 413 N HN 0.423 nan 8.380 nan 0.000 0.422 414 Q N -0.508 119.177 119.800 -0.190 0.000 2.376 414 Q HA -0.068 4.134 4.340 -0.231 0.000 0.211 414 Q C 1.781 177.568 176.000 -0.355 0.000 0.986 414 Q CA 1.151 56.839 55.803 -0.193 0.000 0.886 414 Q CB -0.255 28.425 28.738 -0.096 0.000 0.927 414 Q HN 0.409 nan 8.270 nan 0.000 0.457 415 G N 0.921 109.308 108.800 -0.689 0.000 2.511 415 G HA2 -0.163 3.658 3.960 -0.231 0.000 0.217 415 G HA3 -0.163 3.658 3.960 -0.231 0.000 0.217 415 G C 1.069 175.713 174.900 -0.426 0.000 1.133 415 G CA 0.022 44.533 45.100 -0.982 0.000 0.792 415 G HN 0.225 nan 8.290 nan 0.000 0.539 416 K N 1.018 121.246 120.400 -0.287 0.000 2.439 416 K HA 0.040 4.221 4.320 -0.231 0.000 0.197 416 K C 2.478 179.014 176.600 -0.106 0.000 1.041 416 K CA 0.697 56.892 56.287 -0.152 0.000 0.970 416 K CB 0.049 32.480 32.500 -0.114 0.000 0.773 416 K HN 0.259 nan 8.250 nan 0.000 0.479 417 S N 0.668 116.294 115.700 -0.124 0.000 2.400 417 S HA -0.086 4.246 4.470 -0.231 0.000 0.232 417 S C 0.718 175.292 174.600 -0.042 0.000 1.025 417 S CA 0.620 58.773 58.200 -0.077 0.000 0.993 417 S CB 0.092 63.241 63.200 -0.086 0.000 0.808 417 S HN 0.029 nan 8.310 nan 0.000 0.478 418 V N 1.360 121.255 119.914 -0.032 0.000 2.680 418 V HA 0.417 4.398 4.120 -0.231 0.000 0.309 418 V C -0.248 175.882 176.094 0.059 0.000 1.052 418 V CA -1.098 61.220 62.300 0.030 0.000 0.908 418 V CB 1.786 33.655 31.823 0.077 0.000 1.001 418 V HN 0.321 nan 8.190 nan 0.000 0.431 419 E N 2.115 122.366 120.200 0.085 0.000 2.299 419 E HA 0.402 4.614 4.350 -0.231 0.000 0.272 419 E C 1.138 177.851 176.600 0.188 0.000 1.043 419 E CA 1.047 57.503 56.400 0.093 0.000 0.895 419 E CB 0.505 30.244 29.700 0.066 0.000 1.011 419 E HN 1.064 nan 8.360 nan 0.000 0.432 420 G N 4.168 113.034 108.800 0.110 0.000 2.195 420 G HA2 -0.330 3.491 3.960 -0.231 0.000 0.246 420 G HA3 -0.330 3.491 3.960 -0.231 0.000 0.246 420 G C 0.739 175.576 174.900 -0.105 0.000 0.984 420 G CA 0.447 45.604 45.100 0.095 0.000 0.633 420 G HN 0.627 nan 8.290 nan 0.000 0.525 421 M N 0.661 120.204 119.600 -0.095 0.000 2.388 421 M HA 0.144 4.485 4.480 -0.231 0.000 0.265 421 M C 2.428 178.758 176.300 0.049 0.000 1.088 421 M CA 1.701 56.938 55.300 -0.104 0.000 1.134 421 M CB 0.065 32.663 32.600 -0.004 0.000 1.384 421 M HN 0.196 nan 8.290 nan 0.000 0.447 422 V N 0.289 120.190 119.914 -0.022 0.000 2.427 422 V HA -0.212 3.769 4.120 -0.231 0.000 0.248 422 V C 1.883 178.017 176.094 0.066 0.000 1.051 422 V CA 1.652 63.945 62.300 -0.013 0.000 1.048 422 V CB -1.019 30.766 31.823 -0.064 0.000 0.666 422 V HN 0.413 nan 8.190 nan 0.000 0.456 423 E N 0.570 120.790 120.200 0.033 0.000 2.051 423 E HA -0.137 4.075 4.350 -0.231 0.000 0.192 423 E C 2.171 178.799 176.600 0.047 0.000 0.991 423 E CA 1.194 57.613 56.400 0.031 0.000 0.799 423 E CB -0.442 29.267 29.700 0.015 0.000 0.748 423 E HN 0.384 nan 8.360 nan 0.000 0.449 424 I N 0.271 120.862 120.570 0.035 0.000 2.069 424 I HA -0.269 3.763 4.170 -0.231 0.000 0.237 424 I C 2.192 178.348 176.117 0.065 0.000 1.053 424 I CA 1.415 62.726 61.300 0.019 0.000 1.311 424 I CB -1.146 36.837 38.000 -0.029 0.000 1.030 424 I HN 0.079 nan 8.210 nan 0.000 0.398 425 F N 1.718 121.648 119.950 -0.032 0.000 2.085 425 F HA -0.321 4.074 4.527 -0.220 0.000 0.299 425 F C 2.427 178.210 175.800 -0.028 0.000 1.096 425 F CA 2.183 60.180 58.000 -0.006 0.000 1.227 425 F CB -0.329 38.677 39.000 0.010 0.000 0.983 425 F HN 0.208 nan 8.300 nan 0.000 0.482 426 D N -0.557 119.952 120.400 0.181 0.000 2.178 426 D HA -0.164 4.337 4.640 -0.231 0.000 0.202 426 D C 2.333 178.641 176.300 0.013 0.000 0.974 426 D CA 1.239 55.287 54.000 0.080 0.000 0.841 426 D CB -0.266 40.565 40.800 0.051 0.000 0.953 426 D HN 0.332 nan 8.370 nan 0.000 0.478 427 M N -0.117 119.482 119.600 -0.001 0.000 2.123 427 M HA -0.062 4.279 4.480 -0.231 0.000 0.263 427 M C 2.377 178.632 176.300 -0.076 0.000 1.069 427 M CA 0.894 56.172 55.300 -0.036 0.000 1.133 427 M CB -0.311 32.279 32.600 -0.017 0.000 1.356 427 M HN -0.016 nan 8.290 nan 0.000 0.415 428 L N 0.421 121.582 121.223 -0.103 0.000 1.989 428 L HA -0.239 3.963 4.340 -0.231 0.000 0.211 428 L C 2.484 179.249 176.870 -0.175 0.000 1.071 428 L CA 1.312 56.046 54.840 -0.176 0.000 0.749 428 L CB -0.738 41.160 42.059 -0.269 0.000 0.890 428 L HN 0.306 nan 8.230 nan 0.000 0.431 429 L N -0.457 120.690 121.223 -0.126 0.000 1.989 429 L HA -0.266 3.936 4.340 -0.231 0.000 0.211 429 L C 2.910 179.727 176.870 -0.088 0.000 1.071 429 L CA 1.393 56.178 54.840 -0.092 0.000 0.749 429 L CB -0.800 41.249 42.059 -0.017 0.000 0.890 429 L HN 0.285 nan 8.230 nan 0.000 0.431 430 A N -0.603 122.176 122.820 -0.069 0.000 1.917 430 A HA -0.256 3.925 4.320 -0.231 0.000 0.219 430 A C 2.348 179.876 177.584 -0.092 0.000 1.182 430 A CA 2.625 54.625 52.037 -0.061 0.000 0.633 430 A CB -1.008 17.963 19.000 -0.049 0.000 0.819 430 A HN 0.447 nan 8.150 nan 0.000 0.448 431 T N -0.932 113.533 114.554 -0.147 0.000 2.737 431 T HA -0.108 4.104 4.350 -0.231 0.000 0.265 431 T C 2.261 176.737 174.700 -0.373 0.000 1.038 431 T CA 1.551 63.489 62.100 -0.270 0.000 1.144 431 T CB -0.373 68.294 68.868 -0.335 0.000 0.866 431 T HN 0.514 nan 8.240 nan 0.000 0.434 432 S N 0.801 116.328 115.700 -0.288 0.000 2.387 432 S HA -0.161 4.171 4.470 -0.231 0.000 0.230 432 S C 2.315 176.855 174.600 -0.100 0.000 1.035 432 S CA 1.715 59.788 58.200 -0.212 0.000 1.014 432 S CB -0.481 62.618 63.200 -0.168 0.000 0.836 432 S HN 0.456 nan 8.310 nan 0.000 0.466 433 S N 0.876 116.526 115.700 -0.083 0.000 2.355 433 S HA -0.044 4.288 4.470 -0.231 0.000 0.222 433 S C 1.886 176.495 174.600 0.014 0.000 1.031 433 S CA 1.298 59.478 58.200 -0.032 0.000 0.993 433 S CB -0.442 62.739 63.200 -0.031 0.000 0.859 433 S HN 0.518 nan 8.310 nan 0.000 0.453 434 R N 1.145 121.650 120.500 0.008 0.000 2.105 434 R HA -0.039 4.162 4.340 -0.231 0.000 0.239 434 R C 1.679 178.127 176.300 0.245 0.000 1.135 434 R CA 1.496 57.647 56.100 0.084 0.000 0.967 434 R CB -0.883 29.451 30.300 0.057 0.000 0.861 434 R HN 0.304 nan 8.270 nan 0.000 0.442 435 F N 0.504 120.465 119.950 0.019 0.000 2.146 435 F HA 0.029 4.408 4.527 -0.248 0.000 0.298 435 F C 2.407 178.213 175.800 0.010 0.000 1.096 435 F CA 1.267 59.294 58.000 0.045 0.000 1.275 435 F CB -0.874 38.175 39.000 0.083 0.000 1.008 435 F HN 0.114 nan 8.300 nan 0.000 0.480 436 R N 0.139 120.740 120.500 0.169 0.000 2.081 436 R HA -0.191 4.010 4.340 -0.231 0.000 0.235 436 R C 2.309 178.629 176.300 0.034 0.000 1.131 436 R CA 1.417 57.539 56.100 0.037 0.000 0.960 436 R CB -0.411 29.876 30.300 -0.023 0.000 0.856 436 R HN 0.257 nan 8.270 nan 0.000 0.436 437 M N -0.186 119.445 119.600 0.052 0.000 2.229 437 M HA -0.140 4.201 4.480 -0.231 0.000 0.264 437 M C 1.542 177.869 176.300 0.044 0.000 1.063 437 M CA 1.572 56.894 55.300 0.037 0.000 1.114 437 M CB 0.156 32.779 32.600 0.039 0.000 1.387 437 M HN 0.194 nan 8.290 nan 0.000 0.420 438 M N -0.385 119.259 119.600 0.073 0.000 2.556 438 M HA 0.018 4.359 4.480 -0.231 0.000 0.245 438 M C 0.410 176.730 176.300 0.033 0.000 1.128 438 M CA 0.125 55.459 55.300 0.056 0.000 1.069 438 M CB -0.074 32.570 32.600 0.074 0.000 1.469 438 M HN 0.320 nan 8.290 nan 0.000 0.494 439 N N 2.106 120.827 118.700 0.034 0.000 2.756 439 N HA -0.157 4.445 4.740 -0.231 0.000 0.248 439 N C -0.810 174.719 175.510 0.032 0.000 1.062 439 N CA 0.195 53.257 53.050 0.019 0.000 0.696 439 N CB -1.071 37.421 38.487 0.008 0.000 0.946 439 N HN 0.284 nan 8.380 nan 0.000 0.548 440 L N 1.210 122.459 121.223 0.042 0.000 2.559 440 L HA 0.072 4.273 4.340 -0.231 0.000 0.274 440 L C 0.666 177.643 176.870 0.178 0.000 1.205 440 L CA 0.690 55.550 54.840 0.033 0.000 0.907 440 L CB 0.563 42.549 42.059 -0.122 0.000 1.153 440 L HN 0.130 nan 8.230 nan 0.000 0.490 441 Q N 3.508 123.370 119.800 0.104 0.000 2.312 441 Q HA 0.247 4.449 4.340 -0.231 0.000 0.236 441 Q C 1.055 177.120 176.000 0.109 0.000 0.965 441 Q CA 0.508 56.394 55.803 0.138 0.000 0.894 441 Q CB 1.089 29.859 28.738 0.054 0.000 1.225 441 Q HN 0.889 nan 8.270 nan 0.000 0.478 442 G N 1.176 110.066 108.800 0.151 0.000 2.443 442 G HA2 -0.231 3.590 3.960 -0.231 0.000 0.219 442 G HA3 -0.231 3.590 3.960 -0.231 0.000 0.219 442 G C 0.917 175.773 174.900 -0.073 0.000 1.131 442 G CA 0.545 45.603 45.100 -0.070 0.000 0.775 442 G HN 0.502 nan 8.290 nan 0.000 0.547 443 E N 0.755 120.947 120.200 -0.013 0.000 2.152 443 E HA 0.002 4.213 4.350 -0.231 0.000 0.192 443 E C 2.375 178.941 176.600 -0.055 0.000 0.983 443 E CA 0.910 57.299 56.400 -0.019 0.000 0.818 443 E CB -0.102 29.604 29.700 0.010 0.000 0.758 443 E HN 0.578 nan 8.360 nan 0.000 0.467 444 E N -0.233 119.929 120.200 -0.063 0.000 2.107 444 E HA -0.124 4.088 4.350 -0.231 0.000 0.191 444 E C 1.722 178.230 176.600 -0.153 0.000 0.982 444 E CA 0.531 56.877 56.400 -0.089 0.000 0.809 444 E CB -0.201 29.451 29.700 -0.080 0.000 0.756 444 E HN 0.211 nan 8.360 nan 0.000 0.459 445 F N 2.526 122.234 119.950 -0.403 0.000 2.010 445 F HA -0.280 4.033 4.527 -0.356 0.000 0.296 445 F C 2.369 177.948 175.800 -0.368 0.000 1.146 445 F CA 1.868 59.535 58.000 -0.555 0.000 1.181 445 F CB -0.877 37.409 39.000 -1.191 0.000 0.965 445 F HN -0.088 nan 8.300 nan 0.000 0.480 446 V N -0.635 118.928 119.914 -0.584 0.000 2.370 446 V HA -0.367 3.614 4.120 -0.231 0.000 0.252 446 V C 2.408 178.318 176.094 -0.306 0.000 1.068 446 V CA 1.950 63.946 62.300 -0.506 0.000 1.061 446 V CB -2.202 29.520 31.823 -0.168 0.000 0.656 446 V HN 0.627 nan 8.190 nan 0.000 0.455 447 C N 0.104 119.274 119.300 -0.217 0.000 2.436 447 C HA -0.014 4.307 4.460 -0.231 0.000 0.277 447 C C 2.755 177.659 174.990 -0.144 0.000 1.241 447 C CA 1.423 60.362 59.018 -0.132 0.000 1.721 447 C CB -1.225 26.462 27.740 -0.088 0.000 2.043 447 C HN 0.643 nan 8.230 nan 0.000 0.472 448 L N 0.528 121.633 121.223 -0.196 0.000 2.042 448 L HA -0.199 4.003 4.340 -0.231 0.000 0.210 448 L C 2.730 179.500 176.870 -0.167 0.000 1.076 448 L CA 1.567 56.316 54.840 -0.152 0.000 0.749 448 L CB -0.709 41.268 42.059 -0.137 0.000 0.893 448 L HN 0.377 nan 8.230 nan 0.000 0.432 449 K N -0.246 119.949 120.400 -0.342 0.000 2.063 449 K HA -0.169 4.013 4.320 -0.231 0.000 0.208 449 K C 2.186 178.801 176.600 0.025 0.000 1.048 449 K CA 1.784 57.901 56.287 -0.284 0.000 0.928 449 K CB 0.012 32.144 32.500 -0.613 0.000 0.713 449 K HN 0.224 nan 8.250 nan 0.000 0.442 450 S N 0.863 116.596 115.700 0.055 0.000 2.428 450 S HA 0.008 4.339 4.470 -0.231 0.000 0.230 450 S C 1.815 176.421 174.600 0.010 0.000 1.014 450 S CA 0.607 58.850 58.200 0.073 0.000 0.957 450 S CB -0.032 63.159 63.200 -0.014 0.000 0.784 450 S HN 0.264 nan 8.310 nan 0.000 0.499 451 I N 1.013 121.579 120.570 -0.008 0.000 2.439 451 I HA -0.110 3.922 4.170 -0.231 0.000 0.251 451 I C 1.937 178.064 176.117 0.017 0.000 1.139 451 I CA 0.939 62.240 61.300 0.002 0.000 1.438 451 I CB -0.320 37.675 38.000 -0.008 0.000 1.085 451 I HN 0.261 nan 8.210 nan 0.000 0.427 452 I N 0.389 120.968 120.570 0.016 0.000 2.113 452 I HA -0.322 3.709 4.170 -0.231 0.000 0.238 452 I C 2.569 178.711 176.117 0.041 0.000 1.070 452 I CA 1.217 62.529 61.300 0.019 0.000 1.332 452 I CB -0.276 37.727 38.000 0.006 0.000 1.044 452 I HN 0.190 nan 8.210 nan 0.000 0.402 453 L N 0.946 122.213 121.223 0.072 0.000 1.991 453 L HA -0.277 3.924 4.340 -0.231 0.000 0.221 453 L C 2.309 179.223 176.870 0.073 0.000 1.079 453 L CA 2.129 57.007 54.840 0.063 0.000 0.778 453 L CB -0.644 41.401 42.059 -0.024 0.000 0.893 453 L HN 0.159 nan 8.230 nan 0.000 0.437 454 L N -0.719 120.545 121.223 0.068 0.000 2.156 454 L HA -0.158 4.043 4.340 -0.231 0.000 0.208 454 L C 2.340 179.270 176.870 0.100 0.000 1.095 454 L CA 1.565 56.471 54.840 0.112 0.000 0.770 454 L CB -0.743 41.367 42.059 0.084 0.000 0.914 454 L HN 0.553 nan 8.230 nan 0.000 0.439 455 N N -0.654 118.092 118.700 0.076 0.000 2.405 455 N HA -0.073 4.528 4.740 -0.231 0.000 0.175 455 N C 1.730 177.263 175.510 0.039 0.000 1.051 455 N CA 0.380 53.479 53.050 0.082 0.000 0.899 455 N CB 0.389 38.909 38.487 0.057 0.000 1.000 455 N HN 0.142 nan 8.380 nan 0.000 0.451 456 S N -0.029 115.682 115.700 0.018 0.000 2.363 456 S HA -0.083 4.248 4.470 -0.231 0.000 0.218 456 S C 1.643 176.232 174.600 -0.018 0.000 1.035 456 S CA 1.593 59.786 58.200 -0.012 0.000 1.043 456 S CB -0.615 62.575 63.200 -0.017 0.000 0.986 456 S HN 0.572 nan 8.310 nan 0.000 0.423 457 G N 0.215 108.993 108.800 -0.036 0.000 3.141 457 G HA2 0.120 3.941 3.960 -0.231 0.000 0.218 457 G HA3 0.120 3.941 3.960 -0.231 0.000 0.218 457 G C 1.077 175.854 174.900 -0.204 0.000 1.170 457 G CA 0.120 45.196 45.100 -0.039 0.000 0.769 457 G HN 0.383 nan 8.290 nan 0.000 0.546 458 V N -0.115 119.689 119.914 -0.184 0.000 2.568 458 V HA -0.087 3.894 4.120 -0.231 0.000 0.253 458 V C 1.286 177.348 176.094 -0.053 0.000 1.072 458 V CA 1.199 63.331 62.300 -0.281 0.000 1.084 458 V CB -0.395 31.490 31.823 0.103 0.000 0.676 458 V HN 0.465 nan 8.190 nan 0.000 0.469 459 Y N 0.504 120.735 120.300 -0.114 0.000 2.708 459 Y HA 0.331 4.742 4.550 -0.232 0.000 0.287 459 Y C 1.423 177.329 175.900 0.010 0.000 1.145 459 Y CA 0.240 58.337 58.100 -0.004 0.000 1.249 459 Y CB -0.005 38.477 38.460 0.036 0.000 1.152 459 Y HN 0.451 nan 8.280 nan 0.000 0.532 460 T N -4.148 110.464 114.554 0.096 0.000 3.399 460 T HA 0.282 4.494 4.350 -0.231 0.000 0.305 460 T C -0.040 174.718 174.700 0.098 0.000 0.983 460 T CA -0.184 62.010 62.100 0.156 0.000 0.967 460 T CB -0.722 68.289 68.868 0.238 0.000 1.186 460 T HN -0.181 nan 8.240 nan 0.000 0.504 465 T N 0.116 114.648 114.554 -0.037 0.000 2.895 465 T HA 0.309 4.520 4.350 -0.231 0.000 0.386 465 T C 1.316 175.990 174.700 -0.043 0.000 1.112 465 T CA -0.012 62.062 62.100 -0.043 0.000 1.070 465 T CB -0.231 68.602 68.868 -0.059 0.000 1.319 465 T HN 0.196 nan 8.240 nan 0.000 0.519 466 L N -0.439 120.756 121.223 -0.046 0.000 2.221 466 L HA 0.202 4.404 4.340 -0.231 0.000 0.202 466 L C 2.799 179.636 176.870 -0.056 0.000 1.074 466 L CA 1.143 55.958 54.840 -0.042 0.000 0.795 466 L CB -0.631 41.406 42.059 -0.036 0.000 0.960 466 L HN 0.754 nan 8.230 nan 0.000 0.458 467 K N -0.100 120.258 120.400 -0.070 0.000 2.063 467 K HA -0.185 3.996 4.320 -0.231 0.000 0.208 467 K C 2.193 178.724 176.600 -0.114 0.000 1.048 467 K CA 1.892 58.124 56.287 -0.090 0.000 0.928 467 K CB -0.249 32.192 32.500 -0.098 0.000 0.713 467 K HN 0.051 nan 8.250 nan 0.000 0.442 468 S N 0.056 115.686 115.700 -0.117 0.000 2.359 468 S HA -0.094 4.238 4.470 -0.231 0.000 0.224 468 S C 1.709 176.250 174.600 -0.099 0.000 1.035 468 S CA 1.503 59.619 58.200 -0.140 0.000 1.018 468 S CB -0.310 62.832 63.200 -0.096 0.000 0.876 468 S HN 0.351 nan 8.310 nan 0.000 0.448 469 L N 1.259 122.447 121.223 -0.058 0.000 2.131 469 L HA -0.090 4.112 4.340 -0.231 0.000 0.210 469 L C 2.661 179.515 176.870 -0.026 0.000 1.092 469 L CA 1.047 55.869 54.840 -0.029 0.000 0.759 469 L CB -0.600 41.448 42.059 -0.018 0.000 0.903 469 L HN 0.315 nan 8.230 nan 0.000 0.435 470 E N 0.240 120.413 120.200 -0.044 0.000 2.051 470 E HA -0.190 4.022 4.350 -0.231 0.000 0.192 470 E C 1.997 178.578 176.600 -0.031 0.000 0.991 470 E CA 1.037 57.414 56.400 -0.038 0.000 0.799 470 E CB -0.223 29.439 29.700 -0.062 0.000 0.748 470 E HN 0.529 nan 8.360 nan 0.000 0.449 471 E N 1.547 121.701 120.200 -0.077 0.000 2.012 471 E HA -0.177 4.035 4.350 -0.231 0.000 0.197 471 E C 2.073 178.662 176.600 -0.018 0.000 1.007 471 E CA 1.018 57.370 56.400 -0.080 0.000 0.816 471 E CB -0.376 29.181 29.700 -0.239 0.000 0.762 471 E HN 0.268 nan 8.360 nan 0.000 0.451 472 K N 0.636 121.010 120.400 -0.043 0.000 2.113 472 K HA -0.217 3.964 4.320 -0.231 0.000 0.208 472 K C 1.992 178.505 176.600 -0.145 0.000 1.047 472 K CA 1.664 57.893 56.287 -0.097 0.000 0.928 472 K CB -0.213 32.263 32.500 -0.040 0.000 0.716 472 K HN 0.098 nan 8.250 nan 0.000 0.446 473 D N 0.122 120.525 120.400 0.006 0.000 2.117 473 D HA -0.189 4.313 4.640 -0.231 0.000 0.198 473 D C 1.939 178.286 176.300 0.079 0.000 0.982 473 D CA 1.210 55.254 54.000 0.074 0.000 0.828 473 D CB 0.037 40.880 40.800 0.072 0.000 0.967 473 D HN 0.254 nan 8.370 nan 0.000 0.464 474 H N -0.002 119.053 119.070 -0.024 0.000 2.319 474 H HA -0.046 4.371 4.556 -0.232 0.000 0.299 474 H C 2.012 177.338 175.328 -0.004 0.000 1.092 474 H CA 1.885 57.925 56.048 -0.014 0.000 1.302 474 H CB -0.371 29.372 29.762 -0.032 0.000 1.373 474 H HN 0.231 nan 8.280 nan 0.000 0.497 475 I N -0.162 120.345 120.570 -0.106 0.000 2.226 475 I HA -0.292 3.739 4.170 -0.231 0.000 0.245 475 I C 2.062 178.117 176.117 -0.103 0.000 1.100 475 I CA 1.353 62.564 61.300 -0.148 0.000 1.374 475 I CB -0.400 37.554 38.000 -0.076 0.000 1.057 475 I HN 0.420 nan 8.210 nan 0.000 0.413 476 H N 0.953 120.036 119.070 0.022 0.000 2.491 476 H HA -0.004 4.413 4.556 -0.232 0.000 0.290 476 H C 2.275 177.598 175.328 -0.009 0.000 1.050 476 H CA 0.898 56.961 56.048 0.026 0.000 1.309 476 H CB -0.139 29.648 29.762 0.042 0.000 1.392 476 H HN 0.366 nan 8.280 nan 0.000 0.554 477 R N -0.214 120.317 120.500 0.052 0.000 2.100 477 R HA -0.002 4.200 4.340 -0.231 0.000 0.220 477 R C 2.326 178.596 176.300 -0.051 0.000 1.091 477 R CA 0.783 56.886 56.100 0.005 0.000 0.986 477 R CB 0.023 30.323 30.300 0.001 0.000 0.888 477 R HN 0.054 nan 8.270 nan 0.000 0.444 478 V N 1.705 121.532 119.914 -0.145 0.000 2.358 478 V HA -0.198 3.783 4.120 -0.231 0.000 0.246 478 V C 2.336 178.400 176.094 -0.050 0.000 1.047 478 V CA 1.528 63.746 62.300 -0.137 0.000 1.035 478 V CB -0.464 31.227 31.823 -0.221 0.000 0.658 478 V HN 0.238 nan 8.190 nan 0.000 0.452 479 L N -0.104 121.113 121.223 -0.009 0.000 2.012 479 L HA -0.228 3.973 4.340 -0.231 0.000 0.210 479 L C 2.419 179.306 176.870 0.028 0.000 1.073 479 L CA 1.798 56.658 54.840 0.033 0.000 0.748 479 L CB -0.735 41.387 42.059 0.106 0.000 0.891 479 L HN 0.320 nan 8.230 nan 0.000 0.431 480 D N -0.279 120.142 120.400 0.035 0.000 2.178 480 D HA -0.192 4.310 4.640 -0.231 0.000 0.201 480 D C 2.129 178.434 176.300 0.009 0.000 0.980 480 D CA 1.036 55.050 54.000 0.025 0.000 0.842 480 D CB 0.041 40.858 40.800 0.029 0.000 0.948 480 D HN 0.067 nan 8.370 nan 0.000 0.472 481 K N 0.467 120.864 120.400 -0.004 0.000 2.097 481 K HA 0.025 4.207 4.320 -0.231 0.000 0.205 481 K C 2.006 178.598 176.600 -0.014 0.000 1.050 481 K CA 0.645 56.924 56.287 -0.013 0.000 0.938 481 K CB -0.189 32.295 32.500 -0.026 0.000 0.718 481 K HN 0.130 nan 8.250 nan 0.000 0.442 482 I N -0.005 120.556 120.570 -0.014 0.000 2.286 482 I HA -0.228 3.803 4.170 -0.231 0.000 0.245 482 I C 1.766 177.881 176.117 -0.003 0.000 1.104 482 I CA 1.265 62.556 61.300 -0.015 0.000 1.397 482 I CB -0.542 37.445 38.000 -0.020 0.000 1.072 482 I HN 0.158 nan 8.210 nan 0.000 0.417 483 T N 0.458 115.014 114.554 0.005 0.000 2.699 483 T HA -0.206 4.006 4.350 -0.231 0.000 0.268 483 T C 1.497 176.209 174.700 0.019 0.000 1.036 483 T CA 1.683 63.790 62.100 0.012 0.000 1.147 483 T CB -0.325 68.552 68.868 0.016 0.000 0.862 483 T HN 0.326 nan 8.240 nan 0.000 0.446 484 D N 0.836 121.246 120.400 0.017 0.000 2.084 484 D HA -0.069 4.433 4.640 -0.231 0.000 0.194 484 D C 2.404 178.731 176.300 0.044 0.000 0.990 484 D CA 1.349 55.364 54.000 0.026 0.000 0.826 484 D CB -0.742 40.064 40.800 0.010 0.000 0.971 484 D HN 0.312 nan 8.370 nan 0.000 0.453 485 T N 1.701 116.268 114.554 0.021 0.000 2.685 485 T HA -0.160 4.052 4.350 -0.231 0.000 0.268 485 T C 2.219 176.968 174.700 0.082 0.000 1.034 485 T CA 0.699 62.821 62.100 0.036 0.000 1.149 485 T CB -0.397 68.471 68.868 0.000 0.000 0.860 485 T HN 0.121 nan 8.240 nan 0.000 0.449 486 L N 0.282 121.529 121.223 0.041 0.000 1.970 486 L HA -0.110 4.091 4.340 -0.231 0.000 0.212 486 L C 2.582 179.475 176.870 0.038 0.000 1.071 486 L CA 1.142 55.998 54.840 0.027 0.000 0.751 486 L CB -0.555 41.507 42.059 0.005 0.000 0.889 486 L HN 0.235 nan 8.230 nan 0.000 0.432 487 I N -0.484 120.113 120.570 0.045 0.000 2.151 487 I HA -0.405 3.627 4.170 -0.231 0.000 0.243 487 I C 2.578 178.725 176.117 0.049 0.000 1.080 487 I CA 1.803 63.127 61.300 0.040 0.000 1.339 487 I CB -1.549 36.480 38.000 0.047 0.000 1.039 487 I HN 0.499 nan 8.210 nan 0.000 0.409 488 H N 1.493 120.558 119.070 -0.008 0.000 2.319 488 H HA -0.188 4.228 4.556 -0.233 0.000 0.297 488 H C 2.384 177.705 175.328 -0.010 0.000 1.097 488 H CA 1.777 57.820 56.048 -0.009 0.000 1.285 488 H CB -0.163 29.595 29.762 -0.007 0.000 1.368 488 H HN 0.264 nan 8.280 nan 0.000 0.495 489 L N 0.080 121.304 121.223 0.001 0.000 2.127 489 L HA -0.232 3.969 4.340 -0.231 0.000 0.211 489 L C 2.890 179.702 176.870 -0.097 0.000 1.089 489 L CA 1.340 56.144 54.840 -0.059 0.000 0.757 489 L CB -0.270 41.798 42.059 0.015 0.000 0.899 489 L HN 0.363 nan 8.230 nan 0.000 0.434 490 M N -1.461 118.097 119.600 -0.070 0.000 2.334 490 M HA -0.034 4.307 4.480 -0.231 0.000 0.266 490 M C 2.439 178.688 176.300 -0.085 0.000 1.082 490 M CA 1.219 56.481 55.300 -0.062 0.000 1.141 490 M CB -0.313 32.264 32.600 -0.037 0.000 1.380 490 M HN 0.233 nan 8.290 nan 0.000 0.440 491 A N 0.759 123.513 122.820 -0.110 0.000 1.930 491 A HA -0.117 4.064 4.320 -0.231 0.000 0.217 491 A C 2.169 179.669 177.584 -0.140 0.000 1.175 491 A CA 1.424 53.395 52.037 -0.111 0.000 0.627 491 A CB -0.402 18.538 19.000 -0.100 0.000 0.815 491 A HN 0.353 nan 8.150 nan 0.000 0.443 492 K N -0.438 119.829 120.400 -0.221 0.000 2.148 492 K HA 0.006 4.187 4.320 -0.231 0.000 0.204 492 K C 1.979 178.513 176.600 -0.110 0.000 1.050 492 K CA 0.955 57.126 56.287 -0.193 0.000 0.942 492 K CB -0.220 32.115 32.500 -0.275 0.000 0.724 492 K HN 0.429 nan 8.250 nan 0.000 0.446 493 A N 0.266 123.030 122.820 -0.094 0.000 2.239 493 A HA 0.094 4.276 4.320 -0.231 0.000 0.209 493 A C 1.369 178.924 177.584 -0.048 0.000 1.171 493 A CA 1.197 53.199 52.037 -0.058 0.000 0.768 493 A CB -0.284 18.688 19.000 -0.046 0.000 0.790 493 A HN 0.452 nan 8.150 nan 0.000 0.478 494 G N -1.769 106.998 108.800 -0.055 0.000 2.179 494 G HA2 -0.180 3.641 3.960 -0.231 0.000 0.220 494 G HA3 -0.180 3.641 3.960 -0.231 0.000 0.220 494 G C 0.109 174.983 174.900 -0.044 0.000 0.990 494 G CA 0.028 45.101 45.100 -0.045 0.000 0.646 494 G HN 0.403 nan 8.290 nan 0.000 0.517 495 L N 2.117 123.311 121.223 -0.049 0.000 2.439 495 L HA 0.486 4.687 4.340 -0.231 0.000 0.269 495 L C 1.779 178.613 176.870 -0.061 0.000 1.179 495 L CA 0.137 54.947 54.840 -0.050 0.000 0.828 495 L CB 0.557 42.585 42.059 -0.050 0.000 1.106 495 L HN 0.423 nan 8.230 nan 0.000 0.467 496 T N -1.009 113.506 114.554 -0.066 0.000 2.698 496 T HA 0.190 4.402 4.350 -0.231 0.000 0.295 496 T C 1.256 175.884 174.700 -0.119 0.000 1.007 496 T CA -0.527 61.527 62.100 -0.077 0.000 0.980 496 T CB 0.641 69.468 68.868 -0.070 0.000 1.036 496 T HN 0.479 nan 8.240 nan 0.000 0.526 497 L N 0.147 121.288 121.223 -0.138 0.000 2.027 497 L HA -0.096 4.105 4.340 -0.231 0.000 0.206 497 L C 3.279 179.876 176.870 -0.455 0.000 1.074 497 L CA 1.755 56.470 54.840 -0.208 0.000 0.745 497 L CB -0.604 41.366 42.059 -0.148 0.000 0.898 497 L HN 0.858 nan 8.230 nan 0.000 0.433 498 Q N -0.195 119.352 119.800 -0.422 0.000 2.124 498 Q HA -0.258 3.943 4.340 -0.231 0.000 0.202 498 Q C 2.117 177.903 176.000 -0.355 0.000 0.977 498 Q CA 1.598 57.058 55.803 -0.572 0.000 0.850 498 Q CB 0.059 28.713 28.738 -0.140 0.000 0.901 498 Q HN 0.574 nan 8.270 nan 0.000 0.429 499 Q N -0.280 119.408 119.800 -0.186 0.000 2.167 499 Q HA -0.176 4.025 4.340 -0.231 0.000 0.202 499 Q C 2.086 178.042 176.000 -0.074 0.000 0.970 499 Q CA 1.181 56.934 55.803 -0.082 0.000 0.855 499 Q CB 0.017 28.719 28.738 -0.059 0.000 0.911 499 Q HN 0.490 nan 8.270 nan 0.000 0.438 500 Q N 0.025 119.746 119.800 -0.132 0.000 2.050 500 Q HA -0.182 4.020 4.340 -0.231 0.000 0.202 500 Q C 2.006 178.011 176.000 0.007 0.000 0.980 500 Q CA 1.653 57.412 55.803 -0.073 0.000 0.840 500 Q CB -0.108 28.578 28.738 -0.087 0.000 0.898 500 Q HN 0.731 nan 8.270 nan 0.000 0.424 501 H N -1.452 117.614 119.070 -0.006 0.000 2.535 501 H HA 0.082 4.499 4.556 -0.232 0.000 0.273 501 H C 1.567 176.890 175.328 -0.007 0.000 0.983 501 H CA 0.173 56.217 56.048 -0.006 0.000 1.238 501 H CB 0.158 29.917 29.762 -0.004 0.000 1.412 501 H HN 0.259 nan 8.280 nan 0.000 0.562 502 Q N 1.101 121.097 119.800 0.326 0.000 2.049 502 Q HA -0.079 4.123 4.340 -0.231 0.000 0.198 502 Q C 2.459 178.506 176.000 0.078 0.000 0.971 502 Q CA 0.933 56.842 55.803 0.176 0.000 0.833 502 Q CB 0.021 28.843 28.738 0.140 0.000 0.896 502 Q HN 0.416 nan 8.270 nan 0.000 0.434 503 R N 0.581 121.115 120.500 0.057 0.000 2.148 503 R HA -0.136 4.065 4.340 -0.231 0.000 0.227 503 R C 2.135 178.449 176.300 0.023 0.000 1.103 503 R CA 0.579 56.695 56.100 0.028 0.000 0.983 503 R CB -0.053 30.253 30.300 0.011 0.000 0.874 503 R HN 0.183 nan 8.270 nan 0.000 0.451 504 L N 0.586 121.832 121.223 0.038 0.000 2.005 504 L HA 0.014 4.215 4.340 -0.231 0.000 0.207 504 L C 2.276 179.155 176.870 0.015 0.000 1.072 504 L CA 2.169 57.026 54.840 0.027 0.000 0.744 504 L CB -0.770 41.318 42.059 0.048 0.000 0.895 504 L HN 0.182 nan 8.230 nan 0.000 0.433 505 A N -1.021 121.811 122.820 0.019 0.000 1.940 505 A HA -0.277 3.904 4.320 -0.231 0.000 0.219 505 A C 2.178 179.756 177.584 -0.010 0.000 1.176 505 A CA 1.970 54.004 52.037 -0.004 0.000 0.631 505 A CB -0.636 18.355 19.000 -0.014 0.000 0.814 505 A HN 0.686 nan 8.150 nan 0.000 0.446 506 Q N -0.503 119.299 119.800 0.002 0.000 2.084 506 Q HA -0.059 4.143 4.340 -0.231 0.000 0.202 506 Q C 2.077 178.079 176.000 0.003 0.000 0.978 506 Q CA 1.439 57.242 55.803 0.000 0.000 0.844 506 Q CB -0.300 28.448 28.738 0.017 0.000 0.898 506 Q HN 0.678 nan 8.270 nan 0.000 0.426 507 L N 0.098 121.326 121.223 0.007 0.000 2.027 507 L HA -0.160 4.041 4.340 -0.231 0.000 0.206 507 L C 2.213 179.089 176.870 0.010 0.000 1.074 507 L CA 0.871 55.718 54.840 0.012 0.000 0.745 507 L CB -0.303 41.744 42.059 -0.021 0.000 0.898 507 L HN 0.265 nan 8.230 nan 0.000 0.433 508 L N -0.566 120.652 121.223 -0.009 0.000 2.201 508 L HA -0.191 4.011 4.340 -0.231 0.000 0.212 508 L C 2.344 179.191 176.870 -0.037 0.000 1.105 508 L CA 0.864 55.694 54.840 -0.016 0.000 0.775 508 L CB -0.275 41.773 42.059 -0.017 0.000 0.913 508 L HN 0.307 nan 8.230 nan 0.000 0.440 509 L N -0.572 120.615 121.223 -0.060 0.000 2.395 509 L HA -0.112 4.090 4.340 -0.231 0.000 0.218 509 L C 2.222 178.950 176.870 -0.238 0.000 1.130 509 L CA 0.707 55.474 54.840 -0.121 0.000 0.826 509 L CB -0.071 41.917 42.059 -0.119 0.000 0.941 509 L HN 0.247 nan 8.230 nan 0.000 0.451 510 I N -0.531 119.949 120.570 -0.150 0.000 2.928 510 I HA -0.207 3.824 4.170 -0.231 0.000 0.266 510 I C 2.047 178.137 176.117 -0.045 0.000 1.234 510 I CA 0.712 61.919 61.300 -0.155 0.000 1.483 510 I CB 0.035 38.104 38.000 0.115 0.000 1.097 510 I HN 0.261 nan 8.210 nan 0.000 0.455 511 L N -0.423 120.795 121.223 -0.008 0.000 2.156 511 L HA -0.138 4.063 4.340 -0.231 0.000 0.208 511 L C 2.658 179.540 176.870 0.020 0.000 1.095 511 L CA 0.833 55.687 54.840 0.022 0.000 0.770 511 L CB -0.585 41.480 42.059 0.011 0.000 0.914 511 L HN 0.200 nan 8.230 nan 0.000 0.439 512 S N -0.644 115.055 115.700 -0.002 0.000 2.368 512 S HA -0.204 4.128 4.470 -0.231 0.000 0.225 512 S C 2.021 176.736 174.600 0.191 0.000 1.030 512 S CA 1.242 59.478 58.200 0.061 0.000 0.999 512 S CB -0.189 63.041 63.200 0.049 0.000 0.844 512 S HN 0.469 nan 8.310 nan 0.000 0.459 513 H N 1.114 120.186 119.070 0.004 0.000 2.389 513 H HA 0.156 4.572 4.556 -0.233 0.000 0.299 513 H C 1.987 177.328 175.328 0.021 0.000 1.081 513 H CA 1.213 57.262 56.048 0.001 0.000 1.345 513 H CB -0.565 29.174 29.762 -0.038 0.000 1.393 513 H HN 0.427 nan 8.280 nan 0.000 0.520 514 I N 0.358 121.005 120.570 0.129 0.000 2.614 514 I HA -0.193 3.838 4.170 -0.231 0.000 0.258 514 I C 2.508 178.636 176.117 0.019 0.000 1.189 514 I CA 0.730 62.057 61.300 0.045 0.000 1.462 514 I CB -0.031 37.986 38.000 0.029 0.000 1.092 514 I HN 0.061 nan 8.210 nan 0.000 0.442 515 R N 0.822 121.348 120.500 0.044 0.000 2.057 515 R HA -0.199 4.002 4.340 -0.231 0.000 0.229 515 R C 2.356 178.661 176.300 0.008 0.000 1.136 515 R CA 1.799 57.903 56.100 0.007 0.000 0.952 515 R CB -0.839 29.471 30.300 0.017 0.000 0.848 515 R HN 0.342 nan 8.270 nan 0.000 0.430 516 H N -0.305 118.751 119.070 -0.023 0.000 2.353 516 H HA -0.085 4.332 4.556 -0.233 0.000 0.298 516 H C 1.817 177.112 175.328 -0.055 0.000 1.103 516 H CA 2.704 58.728 56.048 -0.039 0.000 1.293 516 H CB -0.047 29.686 29.762 -0.047 0.000 1.372 516 H HN 0.187 nan 8.280 nan 0.000 0.501 517 M N -1.059 118.559 119.600 0.029 0.000 2.175 517 M HA -0.159 4.183 4.480 -0.231 0.000 0.264 517 M C 2.629 178.862 176.300 -0.112 0.000 1.063 517 M CA 1.499 56.776 55.300 -0.038 0.000 1.119 517 M CB -0.160 32.427 32.600 -0.022 0.000 1.377 517 M HN 0.305 nan 8.290 nan 0.000 0.415 518 S N 0.647 116.271 115.700 -0.127 0.000 2.383 518 S HA -0.123 4.208 4.470 -0.231 0.000 0.227 518 S C 1.625 176.121 174.600 -0.174 0.000 1.026 518 S CA 1.305 59.393 58.200 -0.187 0.000 0.981 518 S CB -0.249 62.822 63.200 -0.216 0.000 0.818 518 S HN 0.439 nan 8.310 nan 0.000 0.472 519 N N 1.561 120.159 118.700 -0.172 0.000 2.058 519 N HA -0.037 4.564 4.740 -0.231 0.000 0.191 519 N C 1.683 177.101 175.510 -0.154 0.000 1.037 519 N CA 1.102 54.052 53.050 -0.167 0.000 0.848 519 N CB -0.348 38.014 38.487 -0.208 0.000 1.021 519 N HN 0.346 nan 8.380 nan 0.000 0.422 520 K N 0.658 120.934 120.400 -0.206 0.000 2.097 520 K HA -0.013 4.168 4.320 -0.231 0.000 0.206 520 K C 2.049 178.626 176.600 -0.038 0.000 1.049 520 K CA 0.965 57.173 56.287 -0.131 0.000 0.933 520 K CB -1.024 31.388 32.500 -0.146 0.000 0.717 520 K HN 0.274 nan 8.250 nan 0.000 0.442 521 G N 0.923 109.691 108.800 -0.054 0.000 2.432 521 G HA2 -0.224 3.598 3.960 -0.231 0.000 0.219 521 G HA3 -0.224 3.598 3.960 -0.231 0.000 0.219 521 G C 1.561 176.509 174.900 0.080 0.000 1.135 521 G CA 0.637 45.738 45.100 0.002 0.000 0.767 521 G HN 0.214 nan 8.290 nan 0.000 0.550 522 M N -0.132 119.487 119.600 0.033 0.000 2.334 522 M HA 0.100 4.441 4.480 -0.231 0.000 0.266 522 M C 2.384 178.776 176.300 0.152 0.000 1.082 522 M CA 0.761 56.125 55.300 0.107 0.000 1.141 522 M CB -0.088 32.554 32.600 0.070 0.000 1.380 522 M HN 0.251 nan 8.290 nan 0.000 0.440 523 E N -0.240 120.012 120.200 0.086 0.000 2.077 523 E HA -0.239 3.973 4.350 -0.231 0.000 0.193 523 E C 1.998 178.688 176.600 0.149 0.000 0.989 523 E CA 1.083 57.522 56.400 0.064 0.000 0.800 523 E CB -0.333 29.369 29.700 0.003 0.000 0.746 523 E HN 0.548 nan 8.360 nan 0.000 0.452 524 H N 0.895 120.002 119.070 0.062 0.000 2.321 524 H HA -0.125 4.292 4.556 -0.232 0.000 0.300 524 H C 2.243 177.634 175.328 0.105 0.000 1.087 524 H CA 1.035 57.126 56.048 0.072 0.000 1.319 524 H CB 0.022 29.816 29.762 0.053 0.000 1.379 524 H HN 0.114 nan 8.280 nan 0.000 0.501 525 L N 0.866 122.187 121.223 0.163 0.000 2.012 525 L HA -0.232 3.969 4.340 -0.231 0.000 0.210 525 L C 2.409 179.338 176.870 0.097 0.000 1.073 525 L CA 1.755 56.666 54.840 0.118 0.000 0.748 525 L CB -1.638 40.551 42.059 0.216 0.000 0.891 525 L HN 0.314 nan 8.230 nan 0.000 0.431 526 Y N 1.005 121.322 120.300 0.028 0.000 2.193 526 Y HA -0.250 4.161 4.550 -0.233 0.000 0.285 526 Y C 2.708 178.599 175.900 -0.015 0.000 1.166 526 Y CA 1.721 59.832 58.100 0.019 0.000 1.181 526 Y CB -0.298 38.180 38.460 0.031 0.000 0.976 526 Y HN 0.429 nan 8.280 nan 0.000 0.520 527 S N 0.202 116.027 115.700 0.208 0.000 2.786 527 S HA 0.184 4.515 4.470 -0.231 0.000 0.223 527 S C 0.190 174.780 174.600 -0.017 0.000 0.956 527 S CA 0.195 58.459 58.200 0.107 0.000 0.961 527 S CB -1.259 61.977 63.200 0.059 0.000 0.784 527 S HN 0.497 nan 8.310 nan 0.000 0.519 536 L N 1.833 123.046 121.223 -0.018 0.000 2.425 536 L HA -0.352 3.850 4.340 -0.231 0.000 0.231 536 L C 1.964 178.838 176.870 0.007 0.000 1.140 536 L CA 2.679 57.483 54.840 -0.059 0.000 0.856 536 L CB -1.134 40.865 42.059 -0.100 0.000 0.960 536 L HN 0.650 nan 8.230 nan 0.000 0.446 537 Y N 0.144 120.435 120.300 -0.015 0.000 2.207 537 Y HA -0.232 4.181 4.550 -0.227 0.000 0.287 537 Y C 2.296 178.206 175.900 0.016 0.000 1.156 537 Y CA 2.201 60.311 58.100 0.017 0.000 1.182 537 Y CB -0.361 38.130 38.460 0.052 0.000 0.979 537 Y HN 0.448 nan 8.280 nan 0.000 0.521 538 D N -0.303 120.249 120.400 0.254 0.000 2.234 538 D HA -0.118 4.383 4.640 -0.231 0.000 0.205 538 D C 2.098 178.416 176.300 0.030 0.000 0.962 538 D CA 0.853 54.952 54.000 0.165 0.000 0.855 538 D CB -0.237 40.645 40.800 0.137 0.000 0.951 538 D HN 0.378 nan 8.370 nan 0.000 0.500 539 L N 0.722 121.941 121.223 -0.007 0.000 2.072 539 L HA -0.035 4.166 4.340 -0.231 0.000 0.205 539 L C 2.103 178.924 176.870 -0.081 0.000 1.079 539 L CA 1.305 56.115 54.840 -0.051 0.000 0.752 539 L CB -0.556 41.457 42.059 -0.077 0.000 0.906 539 L HN -0.053 nan 8.230 nan 0.000 0.436 540 L N -1.263 119.890 121.223 -0.117 0.000 2.056 540 L HA -0.166 4.035 4.340 -0.231 0.000 0.207 540 L C 2.449 179.243 176.870 -0.127 0.000 1.078 540 L CA 0.921 55.686 54.840 -0.126 0.000 0.749 540 L CB -0.782 41.185 42.059 -0.153 0.000 0.901 540 L HN 0.334 nan 8.230 nan 0.000 0.433 541 L N 0.428 121.541 121.223 -0.184 0.000 2.093 541 L HA -0.183 4.018 4.340 -0.231 0.000 0.208 541 L C 2.393 179.226 176.870 -0.063 0.000 1.085 541 L CA 1.721 56.474 54.840 -0.145 0.000 0.755 541 L CB -0.542 41.421 42.059 -0.160 0.000 0.904 541 L HN 0.200 nan 8.230 nan 0.000 0.435 542 E N -0.773 119.399 120.200 -0.046 0.000 2.204 542 E HA -0.207 4.004 4.350 -0.231 0.000 0.195 542 E C 1.865 178.438 176.600 -0.044 0.000 0.990 542 E CA 1.638 58.020 56.400 -0.030 0.000 0.821 542 E CB -0.091 29.596 29.700 -0.023 0.000 0.750 542 E HN 0.505 nan 8.360 nan 0.000 0.477 543 M N -0.545 119.023 119.600 -0.052 0.000 2.191 543 M HA 0.024 4.365 4.480 -0.231 0.000 0.262 543 M C 2.372 178.646 176.300 -0.043 0.000 1.083 543 M CA 0.839 56.108 55.300 -0.052 0.000 1.154 543 M CB -0.752 31.820 32.600 -0.047 0.000 1.344 543 M HN 0.159 nan 8.290 nan 0.000 0.431 544 L N 0.191 121.396 121.223 -0.031 0.000 2.127 544 L HA -0.162 4.039 4.340 -0.231 0.000 0.211 544 L C 0.624 177.478 176.870 -0.027 0.000 1.089 544 L CA 0.683 55.516 54.840 -0.012 0.000 0.757 544 L CB -0.581 41.473 42.059 -0.007 0.000 0.899 544 L HN 0.241 nan 8.230 nan 0.000 0.434 545 D N 0.888 121.267 120.400 -0.035 0.000 2.416 545 D HA 0.318 4.819 4.640 -0.231 0.000 0.240 545 D C -0.063 176.205 176.300 -0.053 0.000 1.250 545 D CA 0.149 54.131 54.000 -0.030 0.000 0.967 545 D CB 0.528 41.319 40.800 -0.015 0.000 1.059 545 D HN 0.146 nan 8.370 nan 0.000 0.512 546 A N 3.372 126.157 122.820 -0.058 0.000 2.288 546 A HA 0.711 4.892 4.320 -0.231 0.000 0.328 546 A C -0.336 177.222 177.584 -0.045 0.000 1.123 546 A CA -0.602 51.363 52.037 -0.121 0.000 0.861 546 A CB 0.874 19.810 19.000 -0.106 0.000 1.272 546 A HN 0.738 nan 8.150 nan 0.000 0.490 547 H N 0.000 119.070 119.070 0.000 0.000 2.539 547 H HA 0.000 4.419 4.556 -0.228 0.000 0.296 547 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 547 H CB 0.000 29.762 29.762 0.000 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496