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 1cjk_1_A DATA FIRST_RESID 377 DATA SEQUENCE MMFHKIYIQK HDNVSILFAD IEGFTSLASQ CTAQELVMTL NELFARFDKL DATA SEQUENCE AAENHCLRIK ILGDCYYCVS GLPEARADHA HCCVEMGMDM IEAISLVREM DATA SEQUENCE TGVNVNMRVG IHSGRVHCGV LGLRKWQFDV WSNDVTLANH MEAGGKAGRI DATA SEQUENCE HITKATLSYL NGDYEVEPGC GGERNAYLKE HSIETFLIL 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 377 M HA 0.000 nan 4.480 nan 0.000 0.227 377 M C 0.000 176.299 176.300 -0.001 0.000 1.140 377 M CA 0.000 55.311 55.300 0.019 0.000 0.988 377 M CB 0.000 32.622 32.600 0.037 0.000 1.302 378 M N 0.594 120.200 119.600 0.010 0.000 2.492 378 M HA 0.408 4.888 4.480 0.000 0.000 0.255 378 M C -0.673 175.539 176.300 -0.146 0.000 1.139 378 M CA 0.888 56.133 55.300 -0.091 0.000 1.096 378 M CB 0.507 33.017 32.600 -0.151 0.000 1.360 378 M HN 0.530 nan 8.290 nan 0.000 0.480 379 F N -0.292 119.682 119.950 0.039 0.000 2.436 379 F HA 0.317 4.844 4.527 -0.000 0.000 0.340 379 F C 0.314 176.179 175.800 0.108 0.000 1.113 379 F CA -1.185 56.867 58.000 0.086 0.000 1.022 379 F CB 0.561 39.583 39.000 0.038 0.000 1.128 379 F HN -0.044 nan 8.300 nan 0.000 0.466 380 H N 2.215 121.405 119.070 0.200 0.000 3.001 380 H HA 0.007 4.563 4.556 0.000 0.000 0.334 380 H C 0.265 175.670 175.328 0.128 0.000 1.034 380 H CA 0.214 56.353 56.048 0.150 0.000 1.420 380 H CB 0.461 30.316 29.762 0.155 0.000 1.405 380 H HN 0.396 nan 8.280 nan 0.000 0.593 381 K N 3.383 123.882 120.400 0.165 0.000 2.484 381 K HA 0.024 4.344 4.320 0.000 0.000 0.280 381 K C -0.137 176.447 176.600 -0.026 0.000 1.013 381 K CA 0.017 56.305 56.287 0.002 0.000 1.029 381 K CB 0.254 32.689 32.500 -0.109 0.000 0.902 381 K HN 0.562 nan 8.250 nan 0.000 0.481 382 I N 5.145 125.643 120.570 -0.120 0.000 2.331 382 I HA 0.106 4.276 4.170 0.000 0.000 0.292 382 I C -1.002 174.987 176.117 -0.213 0.000 0.998 382 I CA -0.831 60.415 61.300 -0.090 0.000 1.267 382 I CB 0.471 38.410 38.000 -0.102 0.000 1.386 382 I HN 0.623 nan 8.210 nan 0.000 0.476 383 Y N 7.996 128.251 120.300 -0.075 0.000 2.888 383 Y HA 0.504 5.054 4.550 0.000 0.000 0.341 383 Y C -0.138 175.737 175.900 -0.042 0.000 1.241 383 Y CA -0.306 57.742 58.100 -0.086 0.000 1.440 383 Y CB -0.135 38.181 38.460 -0.241 0.000 1.517 383 Y HN 0.312 nan 8.280 nan 0.000 0.518 384 I N 1.815 122.431 120.570 0.076 0.000 2.802 384 I HA 0.391 4.562 4.170 0.000 0.000 0.298 384 I C -1.122 175.076 176.117 0.133 0.000 1.176 384 I CA -1.070 60.307 61.300 0.129 0.000 1.025 384 I CB 2.801 40.816 38.000 0.024 0.000 1.243 384 I HN 0.242 nan 8.210 nan 0.000 0.424 385 Q N 3.981 123.927 119.800 0.244 0.000 2.379 385 Q HA 0.531 4.871 4.340 0.000 0.000 0.278 385 Q C -1.551 174.645 176.000 0.326 0.000 1.068 385 Q CA -1.165 54.774 55.803 0.228 0.000 0.816 385 Q CB 3.046 31.893 28.738 0.183 0.000 1.387 385 Q HN 0.435 nan 8.270 nan 0.000 0.413 386 K N 1.013 121.514 120.400 0.168 0.000 2.118 386 K HA 0.395 4.715 4.320 0.000 0.000 0.267 386 K C -1.459 175.010 176.600 -0.219 0.000 0.991 386 K CA -0.393 55.894 56.287 0.000 0.000 0.916 386 K CB 0.765 33.195 32.500 -0.117 0.000 1.041 386 K HN 0.739 nan 8.250 nan 0.000 0.455 387 H N 1.233 120.264 119.070 -0.065 0.000 3.018 387 H HA 0.216 4.772 4.556 0.000 0.000 0.334 387 H C -1.149 174.129 175.328 -0.083 0.000 0.983 387 H CA -0.669 55.349 56.048 -0.051 0.000 1.363 387 H CB 1.283 31.027 29.762 -0.031 0.000 1.668 387 H HN 0.579 nan 8.280 nan 0.000 0.513 388 D N 2.407 122.814 120.400 0.012 0.000 2.340 388 D HA 0.099 4.739 4.640 0.000 0.000 0.251 388 D C -0.082 176.197 176.300 -0.035 0.000 1.080 388 D CA -0.318 53.675 54.000 -0.013 0.000 0.971 388 D CB 0.857 41.654 40.800 -0.005 0.000 1.137 388 D HN 0.610 nan 8.370 nan 0.000 0.475 389 N N 0.138 118.797 118.700 -0.067 0.000 2.648 389 N HA -0.160 4.580 4.740 0.000 0.000 0.265 389 N C -0.594 174.605 175.510 -0.519 0.000 1.100 389 N CA 0.468 53.411 53.050 -0.178 0.000 0.715 389 N CB -1.279 37.203 38.487 -0.009 0.000 0.881 389 N HN 0.313 nan 8.380 nan 0.000 0.548 390 V N -3.126 116.436 119.914 -0.586 0.000 3.130 390 V HA 0.864 4.985 4.120 0.000 0.000 0.310 390 V C 0.170 175.920 176.094 -0.573 0.000 1.158 390 V CA -0.763 61.123 62.300 -0.689 0.000 1.029 390 V CB 2.578 34.214 31.823 -0.311 0.000 1.057 390 V HN 0.145 nan 8.190 nan 0.000 0.436 391 S N 1.797 117.247 115.700 -0.416 0.000 2.503 391 S HA 0.871 5.341 4.470 0.000 0.000 0.301 391 S C -0.719 173.836 174.600 -0.075 0.000 1.087 391 S CA -0.414 57.687 58.200 -0.165 0.000 1.042 391 S CB 1.320 64.510 63.200 -0.016 0.000 1.043 391 S HN 0.679 nan 8.310 nan 0.000 0.489 392 I N 2.638 123.212 120.570 0.006 0.000 2.465 392 I HA 0.529 4.699 4.170 0.000 0.000 0.291 392 I C -0.825 175.361 176.117 0.115 0.000 1.014 392 I CA -0.426 60.906 61.300 0.054 0.000 1.093 392 I CB 1.686 39.776 38.000 0.149 0.000 1.267 392 I HN 0.458 nan 8.210 nan 0.000 0.431 393 L N 6.034 127.280 121.223 0.039 0.000 2.365 393 L HA 0.694 5.034 4.340 0.000 0.000 0.273 393 L C -1.710 175.171 176.870 0.018 0.000 1.000 393 L CA -0.217 54.673 54.840 0.083 0.000 0.819 393 L CB 1.309 43.389 42.059 0.036 0.000 1.284 393 L HN 0.382 nan 8.230 nan 0.000 0.418 394 F N 3.533 123.527 119.950 0.073 0.000 2.532 394 F HA 0.825 5.352 4.527 0.000 0.000 0.321 394 F C 0.058 175.914 175.800 0.093 0.000 1.089 394 F CA -0.400 57.646 58.000 0.076 0.000 0.926 394 F CB 2.337 41.327 39.000 -0.018 0.000 1.168 394 F HN 0.545 nan 8.300 nan 0.000 0.459 395 A N 2.627 125.634 122.820 0.313 0.000 2.408 395 A HA 0.604 4.924 4.320 0.000 0.000 0.295 395 A C -1.856 175.890 177.584 0.270 0.000 1.040 395 A CA -0.526 51.660 52.037 0.248 0.000 0.707 395 A CB 1.447 20.566 19.000 0.197 0.000 1.235 395 A HN 0.760 nan 8.150 nan 0.000 0.418 396 D N 1.531 122.046 120.400 0.193 0.000 2.671 396 D HA 0.636 5.276 4.640 0.000 0.000 0.232 396 D C -0.707 175.667 176.300 0.124 0.000 1.114 396 D CA -0.405 53.686 54.000 0.151 0.000 0.858 396 D CB 1.327 42.185 40.800 0.098 0.000 1.544 396 D HN 0.481 nan 8.370 nan 0.000 0.471 397 I N 2.012 122.644 120.570 0.103 0.000 2.396 397 I HA 0.206 4.377 4.170 0.000 0.000 0.292 397 I C 0.535 176.729 176.117 0.129 0.000 0.999 397 I CA -0.584 60.782 61.300 0.109 0.000 1.310 397 I CB 1.309 39.377 38.000 0.113 0.000 1.404 397 I HN 0.328 nan 8.210 nan 0.000 0.496 398 E N 3.814 124.080 120.200 0.109 0.000 2.338 398 E HA 0.179 4.529 4.350 0.000 0.000 0.272 398 E C 0.721 177.391 176.600 0.116 0.000 1.029 398 E CA 0.112 56.569 56.400 0.096 0.000 0.872 398 E CB 0.898 30.636 29.700 0.063 0.000 1.015 398 E HN 0.924 nan 8.360 nan 0.000 0.417 399 G N 3.514 112.376 108.800 0.105 0.000 2.390 399 G HA2 -0.313 3.647 3.960 0.000 0.000 0.299 399 G HA3 -0.313 3.647 3.960 0.000 0.000 0.299 399 G C 0.272 175.243 174.900 0.118 0.000 1.002 399 G CA 0.718 45.871 45.100 0.089 0.000 0.979 399 G HN 0.650 nan 8.290 nan 0.000 0.513 400 F N 0.561 120.529 119.950 0.030 0.000 2.146 400 F HA -0.020 4.507 4.527 0.000 0.000 0.298 400 F C 2.516 178.334 175.800 0.030 0.000 1.096 400 F CA 2.371 60.393 58.000 0.036 0.000 1.275 400 F CB -0.294 38.740 39.000 0.057 0.000 1.008 400 F HN 0.175 nan 8.300 nan 0.000 0.480 401 T N -0.901 113.627 114.554 -0.042 0.000 2.788 401 T HA -0.211 4.139 4.350 0.000 0.000 0.268 401 T C 2.269 176.875 174.700 -0.157 0.000 1.044 401 T CA 1.629 63.648 62.100 -0.136 0.000 1.139 401 T CB -0.559 68.313 68.868 0.007 0.000 0.867 401 T HN 0.343 nan 8.240 nan 0.000 0.454 402 S N 0.372 116.020 115.700 -0.086 0.000 2.368 402 S HA -0.028 4.442 4.470 0.000 0.000 0.224 402 S C 1.938 176.478 174.600 -0.101 0.000 1.029 402 S CA 0.576 58.734 58.200 -0.069 0.000 0.988 402 S CB -0.354 62.831 63.200 -0.025 0.000 0.838 402 S HN 0.211 nan 8.310 nan 0.000 0.462 403 L N 1.826 122.970 121.223 -0.131 0.000 2.083 403 L HA 0.157 4.497 4.340 0.000 0.000 0.209 403 L C 2.641 179.396 176.870 -0.192 0.000 1.083 403 L CA 1.760 56.522 54.840 -0.131 0.000 0.752 403 L CB -1.199 40.808 42.059 -0.087 0.000 0.899 403 L HN 0.391 nan 8.230 nan 0.000 0.433 404 A N -2.174 120.441 122.820 -0.342 0.000 2.172 404 A HA -0.121 4.199 4.320 0.000 0.000 0.216 404 A C 2.376 179.859 177.584 -0.168 0.000 1.154 404 A CA 1.603 53.453 52.037 -0.311 0.000 0.701 404 A CB -0.486 18.231 19.000 -0.472 0.000 0.789 404 A HN 0.433 nan 8.150 nan 0.000 0.465 405 S N -0.744 114.874 115.700 -0.136 0.000 2.470 405 S HA -0.058 4.412 4.470 0.000 0.000 0.225 405 S C 1.907 176.470 174.600 -0.062 0.000 1.006 405 S CA 1.128 59.278 58.200 -0.083 0.000 0.934 405 S CB -0.007 63.153 63.200 -0.067 0.000 0.778 405 S HN 0.750 nan 8.310 nan 0.000 0.517 406 Q N 0.555 120.317 119.800 -0.064 0.000 2.019 406 Q HA 0.088 4.428 4.340 0.000 0.000 0.195 406 Q C 1.307 177.284 176.000 -0.039 0.000 0.981 406 Q CA 0.799 56.575 55.803 -0.044 0.000 0.832 406 Q CB -0.281 28.434 28.738 -0.039 0.000 0.902 406 Q HN 0.650 nan 8.270 nan 0.000 0.461 407 C N 1.192 120.467 119.300 -0.042 0.000 2.656 407 C HA 0.379 4.839 4.460 0.000 0.000 0.391 407 C C 0.791 175.762 174.990 -0.031 0.000 1.300 407 C CA -1.190 57.809 59.018 -0.031 0.000 2.302 407 C CB -0.033 27.692 27.740 -0.025 0.000 2.655 407 C HN 0.268 nan 8.230 nan 0.000 0.656 408 T N 1.505 116.047 114.554 -0.020 0.000 2.903 408 T HA 0.349 4.699 4.350 0.000 0.000 0.314 408 T C 1.402 176.095 174.700 -0.011 0.000 1.078 408 T CA 0.453 62.544 62.100 -0.015 0.000 1.114 408 T CB 0.746 69.609 68.868 -0.008 0.000 0.987 408 T HN 1.021 nan 8.240 nan 0.000 0.548 409 A N 1.862 124.678 122.820 -0.007 0.000 2.024 409 A HA -0.173 4.147 4.320 0.000 0.000 0.220 409 A C 2.241 179.835 177.584 0.018 0.000 1.164 409 A CA 1.511 53.551 52.037 0.005 0.000 0.643 409 A CB -0.573 18.432 19.000 0.008 0.000 0.806 409 A HN 0.912 nan 8.150 nan 0.000 0.451 410 Q N -0.936 118.871 119.800 0.012 0.000 2.020 410 Q HA -0.180 4.160 4.340 0.000 0.000 0.198 410 Q C 2.182 178.191 176.000 0.015 0.000 0.974 410 Q CA 1.443 57.255 55.803 0.015 0.000 0.829 410 Q CB -0.241 28.503 28.738 0.009 0.000 0.894 410 Q HN 0.866 nan 8.270 nan 0.000 0.433 411 E N 0.944 121.148 120.200 0.008 0.000 2.077 411 E HA -0.220 4.130 4.350 0.000 0.000 0.193 411 E C 2.065 178.673 176.600 0.013 0.000 0.989 411 E CA 0.727 57.130 56.400 0.005 0.000 0.800 411 E CB -0.028 29.671 29.700 -0.002 0.000 0.746 411 E HN 0.206 nan 8.360 nan 0.000 0.452 412 L N 0.741 121.975 121.223 0.019 0.000 2.013 412 L HA -0.191 4.149 4.340 0.000 0.000 0.212 412 L C 2.296 179.211 176.870 0.076 0.000 1.073 412 L CA 1.560 56.425 54.840 0.042 0.000 0.753 412 L CB -0.484 41.594 42.059 0.033 0.000 0.890 412 L HN 0.063 nan 8.230 nan 0.000 0.432 413 V N -0.322 119.637 119.914 0.075 0.000 2.490 413 V HA -0.332 3.788 4.120 0.000 0.000 0.250 413 V C 2.522 178.650 176.094 0.057 0.000 1.061 413 V CA 2.194 64.546 62.300 0.087 0.000 1.064 413 V CB -0.689 31.178 31.823 0.075 0.000 0.670 413 V HN 0.490 nan 8.190 nan 0.000 0.461 414 M N -0.350 119.267 119.600 0.029 0.000 2.132 414 M HA -0.140 4.340 4.480 0.000 0.000 0.263 414 M C 2.276 178.565 176.300 -0.019 0.000 1.065 414 M CA 1.992 57.295 55.300 0.006 0.000 1.122 414 M CB -0.813 31.787 32.600 -0.000 0.000 1.365 414 M HN 0.328 nan 8.290 nan 0.000 0.411 415 T N 1.058 115.599 114.554 -0.020 0.000 2.867 415 T HA -0.087 4.263 4.350 0.000 0.000 0.268 415 T C 1.737 176.364 174.700 -0.122 0.000 1.057 415 T CA 0.964 63.027 62.100 -0.062 0.000 1.136 415 T CB -0.144 68.702 68.868 -0.036 0.000 0.874 415 T HN 0.134 nan 8.240 nan 0.000 0.466 416 L N 1.604 122.795 121.223 -0.054 0.000 2.109 416 L HA 0.117 4.457 4.340 0.000 0.000 0.207 416 L C 2.269 179.102 176.870 -0.061 0.000 1.086 416 L CA 1.223 56.016 54.840 -0.078 0.000 0.760 416 L CB -0.634 41.528 42.059 0.171 0.000 0.910 416 L HN 0.134 nan 8.230 nan 0.000 0.437 417 N N -0.442 118.266 118.700 0.013 0.000 2.142 417 N HA -0.217 4.523 4.740 0.000 0.000 0.186 417 N C 1.855 177.331 175.510 -0.057 0.000 1.023 417 N CA 1.176 54.245 53.050 0.031 0.000 0.852 417 N CB 0.072 38.580 38.487 0.033 0.000 0.998 417 N HN 0.233 nan 8.380 nan 0.000 0.424 418 E N 0.104 120.240 120.200 -0.107 0.000 2.058 418 E HA -0.121 4.229 4.350 0.000 0.000 0.194 418 E C 1.858 178.304 176.600 -0.257 0.000 0.997 418 E CA 0.775 57.092 56.400 -0.139 0.000 0.801 418 E CB -0.582 29.044 29.700 -0.124 0.000 0.746 418 E HN 0.335 nan 8.360 nan 0.000 0.450 419 L N -0.597 120.362 121.223 -0.440 0.000 2.005 419 L HA -0.043 4.297 4.340 0.000 0.000 0.207 419 L C 1.922 178.140 176.870 -1.087 0.000 1.072 419 L CA 1.683 56.020 54.840 -0.838 0.000 0.744 419 L CB -0.674 40.733 42.059 -1.086 0.000 0.895 419 L HN 0.145 nan 8.230 nan 0.000 0.433 420 F N -0.319 119.302 119.950 -0.548 0.000 2.604 420 F HA 0.042 4.569 4.527 0.000 0.000 0.298 420 F C 2.324 178.065 175.800 -0.098 0.000 1.131 420 F CA 0.616 58.414 58.000 -0.337 0.000 1.457 420 F CB -1.376 37.583 39.000 -0.069 0.000 1.095 420 F HN 0.181 nan 8.300 nan 0.000 0.574 421 A N 0.525 123.358 122.820 0.021 0.000 1.872 421 A HA -0.110 4.210 4.320 0.000 0.000 0.214 421 A C 2.387 180.003 177.584 0.053 0.000 1.187 421 A CA 0.989 53.057 52.037 0.052 0.000 0.614 421 A CB -0.479 18.528 19.000 0.011 0.000 0.826 421 A HN 0.250 nan 8.150 nan 0.000 0.442 422 R N -1.325 119.170 120.500 -0.007 0.000 2.083 422 R HA -0.116 4.224 4.340 0.000 0.000 0.237 422 R C 1.895 178.300 176.300 0.175 0.000 1.137 422 R CA 1.544 57.671 56.100 0.046 0.000 0.951 422 R CB -0.590 29.711 30.300 0.001 0.000 0.851 422 R HN 0.460 nan 8.270 nan 0.000 0.434 423 F N 1.772 121.669 119.950 -0.089 0.000 2.065 423 F HA -0.235 4.292 4.527 0.000 0.000 0.298 423 F C 2.007 177.799 175.800 -0.013 0.000 1.112 423 F CA 1.336 59.236 58.000 -0.167 0.000 1.212 423 F CB -0.934 37.793 39.000 -0.456 0.000 0.975 423 F HN 0.002 nan 8.300 nan 0.000 0.476 424 D N -0.364 120.220 120.400 0.306 0.000 2.218 424 D HA -0.143 4.497 4.640 0.000 0.000 0.204 424 D C 2.245 178.624 176.300 0.132 0.000 0.976 424 D CA 0.991 55.138 54.000 0.245 0.000 0.853 424 D CB -0.245 40.680 40.800 0.210 0.000 0.939 424 D HN 0.222 nan 8.370 nan 0.000 0.481 425 K N -0.035 120.428 120.400 0.105 0.000 2.031 425 K HA 0.013 4.333 4.320 0.000 0.000 0.205 425 K C 2.054 178.675 176.600 0.035 0.000 1.049 425 K CA 0.520 56.842 56.287 0.057 0.000 0.939 425 K CB 0.001 32.529 32.500 0.047 0.000 0.717 425 K HN 0.080 nan 8.250 nan 0.000 0.438 426 L N 0.307 121.555 121.223 0.041 0.000 2.191 426 L HA -0.126 4.214 4.340 0.000 0.000 0.212 426 L C 2.468 179.328 176.870 -0.017 0.000 1.103 426 L CA 0.977 55.819 54.840 0.003 0.000 0.769 426 L CB -0.521 41.536 42.059 -0.004 0.000 0.908 426 L HN 0.226 nan 8.230 nan 0.000 0.438 427 A N 0.443 123.276 122.820 0.021 0.000 1.877 427 A HA -0.166 4.154 4.320 0.000 0.000 0.216 427 A C 2.591 180.162 177.584 -0.021 0.000 1.186 427 A CA 1.780 53.828 52.037 0.018 0.000 0.620 427 A CB -0.743 18.309 19.000 0.087 0.000 0.822 427 A HN 0.374 nan 8.150 nan 0.000 0.443 428 A N -0.134 122.678 122.820 -0.014 0.000 1.933 428 A HA -0.173 4.147 4.320 0.000 0.000 0.218 428 A C 1.897 179.423 177.584 -0.097 0.000 1.175 428 A CA 1.686 53.706 52.037 -0.029 0.000 0.628 428 A CB -0.534 18.462 19.000 -0.006 0.000 0.814 428 A HN 0.668 nan 8.150 nan 0.000 0.444 429 E N 0.130 120.259 120.200 -0.120 0.000 2.047 429 E HA -0.154 4.196 4.350 0.000 0.000 0.191 429 E C 0.772 177.102 176.600 -0.451 0.000 0.987 429 E CA 1.206 57.487 56.400 -0.198 0.000 0.799 429 E CB -0.235 29.398 29.700 -0.112 0.000 0.752 429 E HN 0.528 nan 8.360 nan 0.000 0.449 430 N N 0.717 119.221 118.700 -0.327 0.000 2.421 430 N HA -0.029 4.711 4.740 0.000 0.000 0.201 430 N C -0.727 174.610 175.510 -0.288 0.000 1.198 430 N CA 0.340 53.193 53.050 -0.328 0.000 0.838 430 N CB -0.080 38.342 38.487 -0.108 0.000 1.011 430 N HN 0.228 nan 8.380 nan 0.000 0.463 431 H N -2.712 116.367 119.070 0.015 0.000 2.791 431 H HA -0.177 4.380 4.556 0.000 0.000 0.302 431 H C -0.542 174.787 175.328 0.002 0.000 1.198 431 H CA 0.335 56.389 56.048 0.009 0.000 1.145 431 H CB -2.373 27.398 29.762 0.015 0.000 1.385 431 H HN 0.245 nan 8.280 nan 0.000 0.409 432 C N 1.491 120.814 119.300 0.039 0.000 2.329 432 C HA 0.461 4.921 4.460 0.000 0.000 0.329 432 C C 0.809 175.794 174.990 -0.008 0.000 1.275 432 C CA -0.972 58.055 59.018 0.015 0.000 1.726 432 C CB 1.037 28.779 27.740 0.003 0.000 2.291 432 C HN 0.413 nan 8.230 nan 0.000 0.514 433 L N 5.626 126.830 121.223 -0.032 0.000 2.261 433 L HA 0.426 4.767 4.340 0.000 0.000 0.289 433 L C 0.522 177.323 176.870 -0.115 0.000 1.059 433 L CA 0.310 55.118 54.840 -0.053 0.000 0.816 433 L CB 0.030 42.067 42.059 -0.037 0.000 1.191 433 L HN 0.564 nan 8.230 nan 0.000 0.431 434 R N 4.358 124.780 120.500 -0.130 0.000 2.537 434 R HA 0.115 4.455 4.340 0.000 0.000 0.280 434 R C 0.399 176.497 176.300 -0.337 0.000 1.058 434 R CA 0.039 55.976 56.100 -0.273 0.000 1.057 434 R CB 0.574 30.761 30.300 -0.189 0.000 0.973 434 R HN 0.720 nan 8.270 nan 0.000 0.438 435 I N 3.102 123.308 120.570 -0.607 0.000 3.700 435 I HA 0.068 4.238 4.170 0.000 0.000 0.232 435 I C 0.649 176.389 176.117 -0.628 0.000 1.033 435 I CA 1.093 61.997 61.300 -0.660 0.000 1.525 435 I CB -0.753 36.590 38.000 -1.093 0.000 1.411 435 I HN 0.597 nan 8.210 nan 0.000 0.458 436 K N 0.207 120.065 120.400 -0.904 0.000 2.578 436 K HA 0.559 4.880 4.320 0.000 0.000 0.287 436 K C -1.458 174.893 176.600 -0.414 0.000 1.010 436 K CA -0.686 55.292 56.287 -0.516 0.000 0.889 436 K CB 2.022 34.352 32.500 -0.282 0.000 1.514 436 K HN -0.018 nan 8.250 nan 0.000 0.424 437 I N 2.205 122.616 120.570 -0.265 0.000 2.355 437 I HA 0.226 4.396 4.170 0.000 0.000 0.288 437 I C -0.386 175.663 176.117 -0.113 0.000 0.999 437 I CA -0.915 60.235 61.300 -0.250 0.000 1.163 437 I CB 1.309 39.054 38.000 -0.424 0.000 1.316 437 I HN 0.378 nan 8.210 nan 0.000 0.454 438 L N 7.285 128.483 121.223 -0.042 0.000 2.657 438 L HA 0.405 4.745 4.340 0.000 0.000 0.239 438 L C 1.164 178.001 176.870 -0.055 0.000 1.215 438 L CA -0.105 54.725 54.840 -0.016 0.000 1.161 438 L CB -0.315 41.754 42.059 0.017 0.000 1.436 438 L HN 1.046 nan 8.230 nan 0.000 0.414 439 G N 1.977 110.728 108.800 -0.082 0.000 4.269 439 G HA2 -0.369 3.591 3.960 0.000 0.000 0.290 439 G HA3 -0.369 3.591 3.960 0.000 0.000 0.290 439 G C 0.581 175.320 174.900 -0.268 0.000 1.570 439 G CA 0.378 45.409 45.100 -0.115 0.000 1.072 439 G HN 0.622 nan 8.290 nan 0.000 0.681 440 D N 0.318 120.467 120.400 -0.418 0.000 2.433 440 D HA 0.263 4.903 4.640 0.000 0.000 0.211 440 D C 0.869 177.187 176.300 0.030 0.000 1.114 440 D CA 0.671 54.458 54.000 -0.356 0.000 0.837 440 D CB -0.377 39.862 40.800 -0.936 0.000 0.984 440 D HN 0.729 nan 8.370 nan 0.000 0.505 441 C N 1.810 121.114 119.300 0.006 0.000 2.303 441 C HA 0.533 4.993 4.460 0.000 0.000 0.341 441 C C -0.770 174.319 174.990 0.164 0.000 1.244 441 C CA -0.738 58.351 59.018 0.118 0.000 1.765 441 C CB -1.645 26.134 27.740 0.067 0.000 2.379 441 C HN 0.306 nan 8.230 nan 0.000 0.530 442 Y N 7.244 127.630 120.300 0.143 0.000 2.341 442 Y HA 0.683 5.233 4.550 0.000 0.000 0.337 442 Y C -0.695 175.261 175.900 0.093 0.000 1.014 442 Y CA -0.584 57.576 58.100 0.100 0.000 1.111 442 Y CB 0.847 39.507 38.460 0.333 0.000 1.194 442 Y HN 0.766 nan 8.280 nan 0.000 0.462 443 Y N 4.312 124.215 120.300 -0.661 0.000 2.479 443 Y HA 0.693 5.243 4.550 0.000 0.000 0.338 443 Y C -1.265 174.220 175.900 -0.692 0.000 1.055 443 Y CA -2.206 55.459 58.100 -0.725 0.000 1.023 443 Y CB 0.322 38.016 38.460 -1.278 0.000 1.287 443 Y HN 0.849 nan 8.280 nan 0.000 0.447 444 C N 2.207 121.263 119.300 -0.407 0.000 3.154 444 C HA 1.008 5.468 4.460 0.000 0.000 0.312 444 C C -0.372 174.491 174.990 -0.212 0.000 1.349 444 C CA -0.552 58.264 59.018 -0.336 0.000 1.518 444 C CB 1.289 28.930 27.740 -0.164 0.000 1.934 444 C HN 1.449 nan 8.230 nan 0.000 0.462 445 V N -0.922 118.891 119.914 -0.168 0.000 3.040 445 V HA 0.905 5.025 4.120 0.000 0.000 0.312 445 V C -0.466 175.582 176.094 -0.077 0.000 1.115 445 V CA -0.208 62.022 62.300 -0.118 0.000 0.998 445 V CB 1.425 33.164 31.823 -0.140 0.000 1.042 445 V HN 1.384 nan 8.190 nan 0.000 0.433 446 S N 1.018 116.678 115.700 -0.067 0.000 2.500 446 S HA 0.795 5.265 4.470 0.000 0.000 0.301 446 S C 0.596 175.149 174.600 -0.079 0.000 1.092 446 S CA 0.618 58.804 58.200 -0.024 0.000 1.030 446 S CB 1.035 64.262 63.200 0.044 0.000 1.031 446 S HN 2.791 nan 8.310 nan 0.000 0.483 447 G N 2.861 111.633 108.800 -0.046 0.000 2.175 447 G HA2 -0.096 3.864 3.960 0.000 0.000 0.182 447 G HA3 -0.096 3.864 3.960 0.000 0.000 0.182 447 G C -0.524 174.314 174.900 -0.103 0.000 1.003 447 G CA -0.115 44.936 45.100 -0.081 0.000 0.666 447 G HN 0.709 nan 8.290 nan 0.000 0.506 448 L N 0.646 121.808 121.223 -0.103 0.000 2.388 448 L HA 0.528 4.868 4.340 0.000 0.000 0.264 448 L C -1.120 175.695 176.870 -0.091 0.000 0.998 448 L CA -1.908 52.844 54.840 -0.147 0.000 0.817 448 L CB 2.572 44.536 42.059 -0.158 0.000 1.338 448 L HN -0.039 nan 8.230 nan 0.000 0.414 449 P HA 0.001 nan 4.420 nan 0.000 0.235 449 P C 0.015 177.269 177.300 -0.076 0.000 1.177 449 P CA 0.330 63.338 63.100 -0.153 0.000 0.785 449 P CB 0.579 32.213 31.700 -0.110 0.000 0.885 450 E N 1.094 121.274 120.200 -0.032 0.000 2.227 450 E HA 0.470 4.820 4.350 0.000 0.000 0.282 450 E C -0.390 176.216 176.600 0.010 0.000 1.015 450 E CA -0.701 55.704 56.400 0.009 0.000 0.823 450 E CB 0.793 30.492 29.700 -0.000 0.000 1.081 450 E HN 0.119 nan 8.360 nan 0.000 0.396 451 A N 4.987 127.832 122.820 0.042 0.000 2.507 451 A HA 0.333 4.653 4.320 0.000 0.000 0.235 451 A C 0.047 177.652 177.584 0.035 0.000 1.070 451 A CA 0.282 52.346 52.037 0.045 0.000 0.768 451 A CB 0.211 19.248 19.000 0.062 0.000 1.011 451 A HN 0.714 nan 8.150 nan 0.000 0.502 452 R N 0.944 121.481 120.500 0.061 0.000 2.561 452 R HA 0.512 4.852 4.340 0.000 0.000 0.266 452 R C -0.072 176.298 176.300 0.116 0.000 1.091 452 R CA 0.006 56.143 56.100 0.062 0.000 0.927 452 R CB 1.289 31.614 30.300 0.043 0.000 1.240 452 R HN 0.844 nan 8.270 nan 0.000 0.449 453 A N 2.031 124.880 122.820 0.048 0.000 2.275 453 A HA 0.034 4.354 4.320 0.000 0.000 0.212 453 A C 0.886 178.444 177.584 -0.043 0.000 1.201 453 A CA 0.699 52.739 52.037 0.006 0.000 0.843 453 A CB -0.006 19.008 19.000 0.024 0.000 0.873 453 A HN 0.760 nan 8.150 nan 0.000 0.492 454 D N -0.627 119.778 120.400 0.008 0.000 2.349 454 D HA -0.027 4.613 4.640 0.000 0.000 0.214 454 D C 1.552 177.938 176.300 0.142 0.000 1.063 454 D CA 0.625 54.679 54.000 0.090 0.000 0.847 454 D CB -0.220 40.594 40.800 0.023 0.000 0.933 454 D HN 0.705 nan 8.370 nan 0.000 0.513 455 H N -0.063 119.048 119.070 0.069 0.000 2.325 455 H HA -0.169 4.387 4.556 0.000 0.000 0.293 455 H C 1.783 177.102 175.328 -0.014 0.000 1.106 455 H CA 2.291 58.339 56.048 0.000 0.000 1.247 455 H CB -0.878 28.829 29.762 -0.091 0.000 1.359 455 H HN 0.040 nan 8.280 nan 0.000 0.488 456 A N 0.962 123.700 122.820 -0.137 0.000 1.877 456 A HA -0.222 4.099 4.320 0.000 0.000 0.216 456 A C 2.139 179.682 177.584 -0.069 0.000 1.186 456 A CA 1.741 53.734 52.037 -0.074 0.000 0.620 456 A CB -1.047 17.812 19.000 -0.235 0.000 0.822 456 A HN 0.752 nan 8.150 nan 0.000 0.443 457 H N -0.815 118.289 119.070 0.058 0.000 2.387 457 H HA -0.140 4.416 4.556 0.000 0.000 0.299 457 H C 2.188 177.567 175.328 0.086 0.000 1.099 457 H CA 1.520 57.646 56.048 0.130 0.000 1.315 457 H CB -0.735 29.126 29.762 0.165 0.000 1.380 457 H HN 0.536 nan 8.280 nan 0.000 0.513 458 C N -0.336 119.088 119.300 0.206 0.000 2.432 458 C HA -0.179 4.281 4.460 0.000 0.000 0.277 458 C C 2.975 178.003 174.990 0.063 0.000 1.249 458 C CA 0.787 59.892 59.018 0.144 0.000 1.725 458 C CB -0.889 26.951 27.740 0.167 0.000 2.028 458 C HN 0.695 nan 8.230 nan 0.000 0.477 459 C N 0.667 119.994 119.300 0.044 0.000 2.435 459 C HA -0.047 4.413 4.460 0.000 0.000 0.279 459 C C 2.738 177.703 174.990 -0.042 0.000 1.321 459 C CA 1.081 60.102 59.018 0.003 0.000 1.752 459 C CB -1.266 26.482 27.740 0.014 0.000 1.959 459 C HN 0.565 nan 8.230 nan 0.000 0.500 460 V N 0.577 120.440 119.914 -0.085 0.000 2.307 460 V HA -0.163 3.957 4.120 0.000 0.000 0.245 460 V C 2.507 178.488 176.094 -0.188 0.000 1.045 460 V CA 1.734 63.905 62.300 -0.216 0.000 1.024 460 V CB -0.750 30.784 31.823 -0.482 0.000 0.651 460 V HN 0.444 nan 8.190 nan 0.000 0.449 461 E N -0.294 119.851 120.200 -0.093 0.000 2.204 461 E HA -0.226 4.124 4.350 0.000 0.000 0.195 461 E C 1.987 178.565 176.600 -0.037 0.000 0.990 461 E CA 1.423 57.811 56.400 -0.020 0.000 0.821 461 E CB -0.329 29.412 29.700 0.068 0.000 0.750 461 E HN 0.596 nan 8.360 nan 0.000 0.477 462 M N 0.148 119.719 119.600 -0.048 0.000 2.059 462 M HA -0.059 4.421 4.480 0.000 0.000 0.259 462 M C 2.119 178.353 176.300 -0.110 0.000 1.072 462 M CA 2.259 57.516 55.300 -0.072 0.000 1.117 462 M CB -0.829 31.736 32.600 -0.058 0.000 1.320 462 M HN 0.048 nan 8.290 nan 0.000 0.408 463 G N 0.241 108.981 108.800 -0.101 0.000 2.442 463 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 463 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 463 G C 1.451 176.298 174.900 -0.088 0.000 1.141 463 G CA 1.254 46.290 45.100 -0.106 0.000 0.763 463 G HN 0.459 nan 8.290 nan 0.000 0.554 464 M N 0.986 120.542 119.600 -0.072 0.000 2.082 464 M HA -0.077 4.404 4.480 0.000 0.000 0.258 464 M C 2.032 178.313 176.300 -0.032 0.000 1.069 464 M CA 1.383 56.659 55.300 -0.040 0.000 1.102 464 M CB -0.965 31.623 32.600 -0.020 0.000 1.336 464 M HN 0.120 nan 8.290 nan 0.000 0.404 465 D N -0.067 120.306 120.400 -0.045 0.000 2.149 465 D HA -0.050 4.590 4.640 0.000 0.000 0.201 465 D C 2.133 178.404 176.300 -0.050 0.000 0.972 465 D CA 1.033 55.012 54.000 -0.036 0.000 0.835 465 D CB -0.183 40.594 40.800 -0.039 0.000 0.966 465 D HN 0.345 nan 8.370 nan 0.000 0.476 466 M N 0.201 119.720 119.600 -0.135 0.000 2.084 466 M HA -0.127 4.354 4.480 0.000 0.000 0.259 466 M C 2.375 178.652 176.300 -0.038 0.000 1.072 466 M CA 1.291 56.459 55.300 -0.221 0.000 1.107 466 M CB -0.421 31.876 32.600 -0.505 0.000 1.299 466 M HN -0.038 nan 8.290 nan 0.000 0.413 467 I N -0.059 120.484 120.570 -0.045 0.000 2.236 467 I HA -0.335 3.835 4.170 0.000 0.000 0.249 467 I C 2.487 178.618 176.117 0.023 0.000 1.102 467 I CA 1.637 62.940 61.300 0.004 0.000 1.365 467 I CB -0.626 37.372 38.000 -0.003 0.000 1.051 467 I HN 0.460 nan 8.210 nan 0.000 0.420 468 E N 1.138 121.348 120.200 0.016 0.000 2.072 468 E HA -0.188 4.162 4.350 0.000 0.000 0.190 468 E C 2.319 178.937 176.600 0.031 0.000 0.982 468 E CA 1.089 57.501 56.400 0.020 0.000 0.803 468 E CB -0.009 29.699 29.700 0.014 0.000 0.755 468 E HN 0.471 nan 8.360 nan 0.000 0.453 469 A N 1.094 123.948 122.820 0.057 0.000 1.933 469 A HA -0.157 4.163 4.320 0.000 0.000 0.218 469 A C 2.121 179.734 177.584 0.049 0.000 1.175 469 A CA 1.236 53.317 52.037 0.073 0.000 0.628 469 A CB -0.626 18.472 19.000 0.162 0.000 0.814 469 A HN 0.335 nan 8.150 nan 0.000 0.444 470 I N -0.206 120.416 120.570 0.085 0.000 2.286 470 I HA -0.226 3.944 4.170 0.000 0.000 0.248 470 I C 2.604 178.720 176.117 -0.002 0.000 1.115 470 I CA 1.347 62.666 61.300 0.032 0.000 1.392 470 I CB -0.281 37.765 38.000 0.076 0.000 1.065 470 I HN 0.215 nan 8.210 nan 0.000 0.418 471 S N 0.976 116.682 115.700 0.010 0.000 2.355 471 S HA -0.084 4.386 4.470 0.000 0.000 0.222 471 S C 1.999 176.594 174.600 -0.008 0.000 1.031 471 S CA 1.163 59.364 58.200 0.002 0.000 0.993 471 S CB -0.338 62.866 63.200 0.008 0.000 0.859 471 S HN 0.330 nan 8.310 nan 0.000 0.453 472 L N 1.082 122.300 121.223 -0.009 0.000 1.989 472 L HA -0.121 4.219 4.340 0.000 0.000 0.211 472 L C 2.399 179.250 176.870 -0.032 0.000 1.071 472 L CA 1.084 55.914 54.840 -0.017 0.000 0.749 472 L CB -1.039 41.012 42.059 -0.015 0.000 0.890 472 L HN 0.192 nan 8.230 nan 0.000 0.431 473 V N 0.016 119.899 119.914 -0.051 0.000 2.287 473 V HA -0.318 3.802 4.120 0.000 0.000 0.248 473 V C 2.702 178.762 176.094 -0.055 0.000 1.053 473 V CA 2.142 64.398 62.300 -0.074 0.000 1.027 473 V CB -0.707 31.038 31.823 -0.131 0.000 0.646 473 V HN 0.460 nan 8.190 nan 0.000 0.447 474 R N -0.215 120.258 120.500 -0.044 0.000 2.152 474 R HA -0.186 4.154 4.340 0.000 0.000 0.232 474 R C 2.177 178.464 176.300 -0.021 0.000 1.117 474 R CA 1.777 57.859 56.100 -0.030 0.000 0.981 474 R CB -0.086 30.203 30.300 -0.019 0.000 0.870 474 R HN 0.655 nan 8.270 nan 0.000 0.451 475 E N 0.182 120.370 120.200 -0.020 0.000 2.060 475 E HA -0.145 4.205 4.350 0.000 0.000 0.189 475 E C 1.958 178.548 176.600 -0.017 0.000 0.974 475 E CA 1.439 57.831 56.400 -0.015 0.000 0.808 475 E CB -0.039 29.654 29.700 -0.011 0.000 0.768 475 E HN 0.485 nan 8.360 nan 0.000 0.453 476 M N -0.727 118.860 119.600 -0.022 0.000 2.562 476 M HA 0.137 4.617 4.480 0.000 0.000 0.257 476 M C 1.283 177.568 176.300 -0.024 0.000 1.099 476 M CA 1.148 56.434 55.300 -0.022 0.000 1.099 476 M CB 0.332 32.918 32.600 -0.025 0.000 1.427 476 M HN -0.177 nan 8.290 nan 0.000 0.489 477 T N -0.232 114.305 114.554 -0.027 0.000 3.056 477 T HA 0.424 4.774 4.350 0.000 0.000 0.243 477 T C 1.445 176.132 174.700 -0.021 0.000 0.995 477 T CA 0.902 62.985 62.100 -0.027 0.000 1.091 477 T CB 0.583 69.428 68.868 -0.038 0.000 0.990 477 T HN 0.658 nan 8.240 nan 0.000 0.464 478 G N 1.015 109.803 108.800 -0.019 0.000 2.284 478 G HA2 -0.233 3.728 3.960 0.000 0.000 0.216 478 G HA3 -0.233 3.728 3.960 0.000 0.000 0.216 478 G C 0.289 175.181 174.900 -0.013 0.000 1.009 478 G CA -0.047 45.044 45.100 -0.014 0.000 0.625 478 G HN 0.518 nan 8.290 nan 0.000 0.501 479 V N 1.588 121.492 119.914 -0.016 0.000 2.872 479 V HA 0.278 4.398 4.120 0.000 0.000 0.307 479 V C 1.047 177.135 176.094 -0.009 0.000 1.072 479 V CA 0.690 62.983 62.300 -0.012 0.000 1.148 479 V CB 1.381 33.195 31.823 -0.014 0.000 0.954 479 V HN 0.464 nan 8.190 nan 0.000 0.490 480 N N 3.768 122.467 118.700 -0.001 0.000 3.124 480 N HA 0.162 4.902 4.740 0.000 0.000 0.284 480 N C -0.756 174.764 175.510 0.016 0.000 1.209 480 N CA -0.168 52.886 53.050 0.006 0.000 1.149 480 N CB -0.033 38.459 38.487 0.008 0.000 1.434 480 N HN 0.424 nan 8.380 nan 0.000 0.529 481 V N 2.239 122.157 119.914 0.006 0.000 2.383 481 V HA 0.446 4.566 4.120 0.000 0.000 0.275 481 V C -0.014 176.089 176.094 0.016 0.000 1.036 481 V CA -0.837 61.469 62.300 0.010 0.000 0.889 481 V CB 0.851 32.655 31.823 -0.031 0.000 0.985 481 V HN 0.458 nan 8.190 nan 0.000 0.459 482 N N 5.215 123.936 118.700 0.036 0.000 2.260 482 N HA 0.674 5.414 4.740 0.000 0.000 0.293 482 N C -1.180 174.364 175.510 0.057 0.000 1.058 482 N CA -0.568 52.506 53.050 0.040 0.000 0.824 482 N CB 2.721 41.229 38.487 0.034 0.000 1.551 482 N HN 0.536 nan 8.380 nan 0.000 0.475 483 M N 1.227 120.865 119.600 0.063 0.000 2.591 483 M HA 0.476 4.957 4.480 0.000 0.000 0.306 483 M C -0.324 176.016 176.300 0.067 0.000 1.190 483 M CA -0.657 54.691 55.300 0.081 0.000 0.889 483 M CB 2.949 35.620 32.600 0.118 0.000 1.728 483 M HN 0.118 nan 8.290 nan 0.000 0.458 484 R N 0.825 121.368 120.500 0.073 0.000 2.474 484 R HA 0.762 5.102 4.340 0.000 0.000 0.295 484 R C -1.251 175.102 176.300 0.088 0.000 0.980 484 R CA -0.801 55.338 56.100 0.064 0.000 0.934 484 R CB 1.824 32.155 30.300 0.052 0.000 1.101 484 R HN 0.418 nan 8.270 nan 0.000 0.469 485 V N 1.136 121.103 119.914 0.090 0.000 2.604 485 V HA 0.634 4.755 4.120 0.000 0.000 0.305 485 V C 0.219 176.401 176.094 0.148 0.000 1.043 485 V CA -0.787 61.577 62.300 0.106 0.000 0.888 485 V CB 1.993 33.851 31.823 0.059 0.000 0.995 485 V HN 0.970 nan 8.190 nan 0.000 0.429 486 G N 4.186 113.091 108.800 0.175 0.000 2.566 486 G HA2 0.820 4.780 3.960 0.000 0.000 0.311 486 G HA3 0.820 4.780 3.960 0.000 0.000 0.311 486 G C -1.272 173.737 174.900 0.182 0.000 1.322 486 G CA -0.482 44.726 45.100 0.179 0.000 0.969 486 G HN 0.578 nan 8.290 nan 0.000 0.490 487 I N 0.758 121.410 120.570 0.137 0.000 2.769 487 I HA 0.531 4.701 4.170 0.000 0.000 0.298 487 I C -0.805 175.420 176.117 0.180 0.000 1.128 487 I CA -0.960 60.426 61.300 0.143 0.000 1.031 487 I CB 2.953 41.005 38.000 0.086 0.000 1.235 487 I HN 0.701 nan 8.210 nan 0.000 0.423 488 H N 2.515 121.633 119.070 0.080 0.000 3.064 488 H HA 0.614 5.170 4.556 0.000 0.000 0.352 488 H C -1.793 173.586 175.328 0.084 0.000 1.260 488 H CA -0.382 55.713 56.048 0.079 0.000 1.160 488 H CB 2.086 31.887 29.762 0.064 0.000 1.879 488 H HN 0.520 nan 8.280 nan 0.000 0.544 489 S N 1.461 116.732 115.700 -0.714 0.000 2.542 489 S HA 0.856 5.326 4.470 0.000 0.000 0.293 489 S C -0.203 174.163 174.600 -0.390 0.000 1.089 489 S CA -0.023 57.951 58.200 -0.377 0.000 0.961 489 S CB 1.759 64.917 63.200 -0.070 0.000 1.062 489 S HN 1.106 nan 8.310 nan 0.000 0.483 490 G N 1.721 110.418 108.800 -0.171 0.000 2.452 490 G HA2 0.359 4.320 3.960 0.000 0.000 0.224 490 G HA3 0.359 4.320 3.960 0.000 0.000 0.224 490 G C -1.766 173.109 174.900 -0.042 0.000 1.208 490 G CA -0.940 44.138 45.100 -0.037 0.000 0.946 490 G HN 0.830 nan 8.290 nan 0.000 0.481 491 R N -0.995 119.506 120.500 0.001 0.000 2.598 491 R HA 0.844 5.184 4.340 0.000 0.000 0.279 491 R C -0.361 175.925 176.300 -0.025 0.000 0.984 491 R CA -0.505 55.578 56.100 -0.029 0.000 0.999 491 R CB 2.064 32.337 30.300 -0.045 0.000 1.114 491 R HN 1.459 nan 8.270 nan 0.000 0.493 492 V N -1.695 118.193 119.914 -0.044 0.000 3.087 492 V HA 0.483 4.603 4.120 0.000 0.000 0.306 492 V C -1.214 174.878 176.094 -0.004 0.000 1.187 492 V CA -1.047 61.247 62.300 -0.010 0.000 0.999 492 V CB 1.903 33.722 31.823 -0.008 0.000 1.049 492 V HN 0.965 nan 8.190 nan 0.000 0.431 493 H N 1.380 120.544 119.070 0.157 0.000 2.479 493 H HA 0.861 5.417 4.556 0.000 0.000 0.335 493 H C -0.026 175.436 175.328 0.224 0.000 1.142 493 H CA 0.270 56.456 56.048 0.230 0.000 1.234 493 H CB 1.671 31.601 29.762 0.280 0.000 1.503 493 H HN 1.237 nan 8.280 nan 0.000 0.510 494 C N 1.768 121.285 119.300 0.363 0.000 3.086 494 C HA 0.989 5.449 4.460 0.000 0.000 0.311 494 C C 0.430 175.577 174.990 0.262 0.000 1.260 494 C CA 0.220 59.264 59.018 0.043 0.000 1.426 494 C CB 0.973 28.588 27.740 -0.208 0.000 1.826 494 C HN 1.083 nan 8.230 nan 0.000 0.474 495 G N 0.589 109.446 108.800 0.095 0.000 2.439 495 G HA2 0.604 4.564 3.960 0.000 0.000 0.186 495 G HA3 0.604 4.564 3.960 0.000 0.000 0.186 495 G C -0.995 174.047 174.900 0.237 0.000 1.260 495 G CA 0.662 45.950 45.100 0.314 0.000 1.020 495 G HN 2.350 nan 8.290 nan 0.000 0.470 496 V N -1.683 118.289 119.914 0.096 0.000 3.130 496 V HA 0.945 5.065 4.120 0.000 0.000 0.310 496 V C -0.528 175.472 176.094 -0.157 0.000 1.158 496 V CA -1.079 61.147 62.300 -0.123 0.000 1.029 496 V CB 1.678 33.050 31.823 -0.752 0.000 1.057 496 V HN 0.982 nan 8.190 nan 0.000 0.436 497 L N 1.400 122.563 121.223 -0.100 0.000 2.371 497 L HA 0.941 5.282 4.340 0.000 0.000 0.262 497 L C 0.688 177.613 176.870 0.092 0.000 1.006 497 L CA 0.037 54.853 54.840 -0.040 0.000 0.818 497 L CB 1.910 43.946 42.059 -0.038 0.000 1.354 497 L HN 1.468 nan 8.230 nan 0.000 0.415 498 G N 0.526 109.408 108.800 0.135 0.000 2.681 498 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 498 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 498 G C -0.008 175.141 174.900 0.416 0.000 1.353 498 G CA -0.002 45.224 45.100 0.209 0.000 0.872 498 G HN 0.549 nan 8.290 nan 0.000 0.557 499 L N -0.452 120.944 121.223 0.289 0.000 2.515 499 L HA 0.326 4.666 4.340 0.000 0.000 0.202 499 L C 1.552 178.431 176.870 0.014 0.000 1.056 499 L CA 0.012 54.978 54.840 0.209 0.000 0.847 499 L CB -0.162 41.978 42.059 0.134 0.000 1.131 499 L HN 0.401 nan 8.230 nan 0.000 0.484 500 R N 1.626 122.157 120.500 0.053 0.000 2.486 500 R HA 0.280 4.620 4.340 0.000 0.000 0.286 500 R C -0.430 175.906 176.300 0.060 0.000 0.999 500 R CA -0.639 55.454 56.100 -0.012 0.000 0.993 500 R CB 0.822 31.125 30.300 0.004 0.000 1.084 500 R HN 0.056 nan 8.270 nan 0.000 0.487 501 K N 1.558 121.960 120.400 0.003 0.000 4.405 501 K HA -0.169 4.151 4.320 0.000 0.000 0.287 501 K C -0.693 176.043 176.600 0.227 0.000 0.905 501 K CA 0.680 57.011 56.287 0.074 0.000 0.867 501 K CB -0.725 31.814 32.500 0.065 0.000 1.652 501 K HN 0.466 nan 8.250 nan 0.000 0.435 502 W N 1.645 122.949 121.300 0.006 0.000 2.158 502 W HA 0.181 4.841 4.660 0.000 0.000 0.339 502 W C 0.855 177.393 176.519 0.032 0.000 1.294 502 W CA 0.081 57.438 57.345 0.021 0.000 1.231 502 W CB 0.360 29.814 29.460 -0.009 0.000 1.143 502 W HN 0.277 nan 8.180 nan 0.000 0.571 503 Q N 2.869 122.814 119.800 0.241 0.000 2.334 503 Q HA 0.086 4.426 4.340 0.000 0.000 0.249 503 Q C -0.984 175.076 176.000 0.101 0.000 0.909 503 Q CA -0.969 54.917 55.803 0.139 0.000 0.823 503 Q CB 1.860 30.648 28.738 0.082 0.000 1.353 503 Q HN 0.225 nan 8.270 nan 0.000 0.433 504 F N 2.755 122.659 119.950 -0.077 0.000 2.623 504 F HA -0.001 4.526 4.527 0.000 0.000 0.386 504 F C 0.092 175.739 175.800 -0.254 0.000 1.068 504 F CA 1.143 59.053 58.000 -0.150 0.000 1.265 504 F CB 0.306 39.216 39.000 -0.150 0.000 1.026 504 F HN 0.539 nan 8.300 nan 0.000 0.568 505 D N 3.074 122.932 120.400 -0.904 0.000 2.664 505 D HA 0.634 5.274 4.640 0.000 0.000 0.292 505 D C -1.532 173.844 176.300 -1.541 0.000 1.214 505 D CA -0.123 53.236 54.000 -1.069 0.000 0.932 505 D CB 2.217 42.532 40.800 -0.808 0.000 1.420 505 D HN 0.361 nan 8.370 nan 0.000 0.471 506 V N -2.155 116.935 119.914 -1.373 0.000 2.876 506 V HA 0.856 4.976 4.120 0.000 0.000 0.312 506 V C -1.274 174.257 176.094 -0.939 0.000 1.085 506 V CA -0.744 60.947 62.300 -1.016 0.000 0.945 506 V CB 2.530 34.066 31.823 -0.477 0.000 1.017 506 V HN 0.519 nan 8.190 nan 0.000 0.428 507 W N 1.781 123.091 121.300 0.017 0.000 3.274 507 W HA 0.780 5.440 4.660 0.001 0.000 0.327 507 W C -0.282 176.285 176.519 0.081 0.000 1.172 507 W CA 0.068 57.442 57.345 0.047 0.000 1.217 507 W CB 2.004 31.484 29.460 0.034 0.000 1.376 507 W HN 1.243 nan 8.180 nan 0.000 0.507 508 S N 0.142 116.006 115.700 0.273 0.000 2.735 508 S HA 0.016 4.486 4.470 0.000 0.000 0.276 508 S C -0.135 174.539 174.600 0.122 0.000 0.957 508 S CA -0.719 57.592 58.200 0.185 0.000 0.933 508 S CB 0.667 63.948 63.200 0.135 0.000 1.182 508 S HN 0.349 nan 8.310 nan 0.000 0.459 509 N N 1.187 119.943 118.700 0.093 0.000 2.205 509 N HA -0.075 4.665 4.740 0.000 0.000 0.186 509 N C 0.880 176.415 175.510 0.043 0.000 1.015 509 N CA 1.769 54.854 53.050 0.057 0.000 0.862 509 N CB -0.648 37.856 38.487 0.029 0.000 0.986 509 N HN 0.651 nan 8.380 nan 0.000 0.429 510 D N -0.039 120.414 120.400 0.089 0.000 2.219 510 D HA -0.050 4.590 4.640 0.000 0.000 0.205 510 D C 1.901 178.298 176.300 0.162 0.000 0.970 510 D CA 0.412 54.511 54.000 0.164 0.000 0.851 510 D CB 0.076 41.029 40.800 0.255 0.000 0.943 510 D HN 0.098 nan 8.370 nan 0.000 0.488 511 V N 0.581 120.563 119.914 0.113 0.000 2.535 511 V HA -0.132 3.988 4.120 0.000 0.000 0.246 511 V C 2.421 178.507 176.094 -0.014 0.000 1.045 511 V CA 1.437 63.807 62.300 0.117 0.000 1.058 511 V CB -0.735 31.157 31.823 0.115 0.000 0.689 511 V HN 0.152 nan 8.190 nan 0.000 0.461 512 T N 1.181 115.710 114.554 -0.040 0.000 2.720 512 T HA -0.194 4.156 4.350 0.000 0.000 0.268 512 T C 1.920 176.501 174.700 -0.198 0.000 1.037 512 T CA 1.868 63.888 62.100 -0.134 0.000 1.144 512 T CB -0.343 68.490 68.868 -0.059 0.000 0.864 512 T HN 0.295 nan 8.240 nan 0.000 0.444 513 L N 1.645 122.787 121.223 -0.135 0.000 2.017 513 L HA 0.136 4.476 4.340 0.000 0.000 0.208 513 L C 2.638 179.407 176.870 -0.169 0.000 1.073 513 L CA 1.883 56.634 54.840 -0.148 0.000 0.745 513 L CB -1.225 40.659 42.059 -0.291 0.000 0.894 513 L HN 0.220 nan 8.230 nan 0.000 0.432 514 A N -0.354 122.391 122.820 -0.125 0.000 1.940 514 A HA -0.306 4.014 4.320 0.000 0.000 0.219 514 A C 2.296 179.655 177.584 -0.375 0.000 1.176 514 A CA 2.015 54.034 52.037 -0.031 0.000 0.631 514 A CB -1.137 18.010 19.000 0.245 0.000 0.814 514 A HN 0.737 nan 8.150 nan 0.000 0.446 515 N N -1.368 116.826 118.700 -0.843 0.000 2.166 515 N HA -0.210 4.530 4.740 0.000 0.000 0.186 515 N C 1.582 176.683 175.510 -0.682 0.000 1.019 515 N CA 1.212 53.494 53.050 -1.280 0.000 0.856 515 N CB -0.321 37.450 38.487 -1.193 0.000 0.993 515 N HN 0.666 nan 8.380 nan 0.000 0.426 516 H N -0.224 118.576 119.070 -0.451 0.000 2.495 516 H HA 0.044 4.600 4.556 0.000 0.000 0.287 516 H C 1.842 177.099 175.328 -0.118 0.000 1.033 516 H CA 0.659 56.531 56.048 -0.294 0.000 1.307 516 H CB 0.296 29.841 29.762 -0.363 0.000 1.401 516 H HN 0.326 nan 8.280 nan 0.000 0.555 517 M N 0.369 119.970 119.600 0.001 0.000 2.229 517 M HA -0.111 4.369 4.480 0.000 0.000 0.264 517 M C 2.210 178.614 176.300 0.174 0.000 1.063 517 M CA 0.942 56.302 55.300 0.100 0.000 1.114 517 M CB -0.520 32.095 32.600 0.025 0.000 1.387 517 M HN 0.316 nan 8.290 nan 0.000 0.420 518 E N 0.663 120.880 120.200 0.029 0.000 2.107 518 E HA -0.105 4.245 4.350 0.000 0.000 0.191 518 E C 1.837 178.445 176.600 0.014 0.000 0.982 518 E CA 1.382 57.807 56.400 0.042 0.000 0.809 518 E CB 0.110 29.810 29.700 0.000 0.000 0.756 518 E HN 0.362 nan 8.360 nan 0.000 0.459 519 A N 0.790 123.584 122.820 -0.043 0.000 1.898 519 A HA -0.028 4.292 4.320 0.000 0.000 0.216 519 A C 2.273 179.866 177.584 0.015 0.000 1.181 519 A CA 1.557 53.573 52.037 -0.034 0.000 0.620 519 A CB -0.787 18.164 19.000 -0.082 0.000 0.819 519 A HN 0.357 nan 8.150 nan 0.000 0.442 520 G N -0.576 108.262 108.800 0.064 0.000 3.314 520 G HA2 0.429 4.389 3.960 0.000 0.000 0.238 520 G HA3 0.429 4.389 3.960 0.000 0.000 0.238 520 G C 0.633 175.468 174.900 -0.108 0.000 1.184 520 G CA 0.512 45.641 45.100 0.048 0.000 0.806 520 G HN 0.698 nan 8.290 nan 0.000 0.536 521 G N -0.191 108.573 108.800 -0.059 0.000 2.543 521 G HA2 0.549 4.509 3.960 0.000 0.000 0.290 521 G HA3 0.549 4.509 3.960 0.000 0.000 0.290 521 G C -0.516 174.285 174.900 -0.164 0.000 1.310 521 G CA -0.690 44.306 45.100 -0.174 0.000 1.025 521 G HN 0.195 nan 8.290 nan 0.000 0.502 522 K N -0.309 120.020 120.400 -0.117 0.000 2.397 522 K HA 0.532 4.852 4.320 0.000 0.000 0.253 522 K C -0.154 176.437 176.600 -0.015 0.000 0.932 522 K CA -0.635 55.611 56.287 -0.068 0.000 0.795 522 K CB 2.196 34.648 32.500 -0.079 0.000 1.159 522 K HN 0.634 nan 8.250 nan 0.000 0.424 523 A N 1.557 124.375 122.820 -0.003 0.000 2.573 523 A HA 0.272 4.592 4.320 0.000 0.000 0.250 523 A C 1.091 178.685 177.584 0.016 0.000 1.049 523 A CA 1.279 53.325 52.037 0.014 0.000 0.767 523 A CB -0.933 18.076 19.000 0.015 0.000 0.965 523 A HN 1.000 nan 8.150 nan 0.000 0.514 524 G N 2.248 111.062 108.800 0.024 0.000 2.221 524 G HA2 -0.193 3.768 3.960 0.000 0.000 0.265 524 G HA3 -0.193 3.768 3.960 0.000 0.000 0.265 524 G C 0.100 175.014 174.900 0.022 0.000 1.041 524 G CA 0.565 45.679 45.100 0.023 0.000 0.807 524 G HN 0.921 nan 8.290 nan 0.000 0.502 525 R N -1.094 119.421 120.500 0.026 0.000 2.707 525 R HA 0.531 4.871 4.340 0.000 0.000 0.272 525 R C -0.366 175.964 176.300 0.051 0.000 1.011 525 R CA -1.048 55.072 56.100 0.033 0.000 0.893 525 R CB 1.131 31.448 30.300 0.028 0.000 1.233 525 R HN 0.177 nan 8.270 nan 0.000 0.464 526 I N 2.291 122.898 120.570 0.060 0.000 2.297 526 I HA 0.206 4.376 4.170 0.000 0.000 0.291 526 I C 0.379 176.590 176.117 0.157 0.000 1.033 526 I CA -0.283 61.065 61.300 0.080 0.000 1.253 526 I CB 0.655 38.668 38.000 0.023 0.000 1.396 526 I HN 0.264 nan 8.210 nan 0.000 0.476 527 H N 8.150 127.251 119.070 0.052 0.000 2.552 527 H HA 0.559 5.115 4.556 0.000 0.000 0.311 527 H C -0.752 174.631 175.328 0.093 0.000 1.071 527 H CA -0.662 55.428 56.048 0.069 0.000 1.307 527 H CB 1.196 30.991 29.762 0.054 0.000 1.416 527 H HN 0.587 nan 8.280 nan 0.000 0.464 528 I N 1.564 122.127 120.570 -0.010 0.000 2.934 528 I HA 0.457 4.627 4.170 0.000 0.000 0.306 528 I C 0.032 176.153 176.117 0.006 0.000 1.110 528 I CA -0.985 60.322 61.300 0.011 0.000 1.019 528 I CB 2.374 40.437 38.000 0.105 0.000 1.227 528 I HN 0.462 nan 8.210 nan 0.000 0.434 529 T N -0.489 114.124 114.554 0.098 0.000 2.849 529 T HA 0.319 4.670 4.350 0.000 0.000 0.276 529 T C 0.741 175.633 174.700 0.320 0.000 0.971 529 T CA -0.468 61.721 62.100 0.148 0.000 0.949 529 T CB 1.673 70.700 68.868 0.264 0.000 1.093 529 T HN 0.897 nan 8.240 nan 0.000 0.545 530 K N -0.189 120.406 120.400 0.325 0.000 2.155 530 K HA 0.042 4.362 4.320 0.000 0.000 0.203 530 K C 2.399 179.110 176.600 0.186 0.000 1.052 530 K CA 0.948 57.487 56.287 0.420 0.000 0.948 530 K CB -0.767 31.944 32.500 0.353 0.000 0.728 530 K HN 0.695 nan 8.250 nan 0.000 0.448 531 A N 0.430 123.345 122.820 0.157 0.000 1.972 531 A HA -0.120 4.200 4.320 0.000 0.000 0.219 531 A C 2.060 179.697 177.584 0.089 0.000 1.169 531 A CA 2.013 54.093 52.037 0.072 0.000 0.635 531 A CB -0.734 18.313 19.000 0.079 0.000 0.810 531 A HN 0.369 nan 8.150 nan 0.000 0.446 532 T N -0.291 114.340 114.554 0.128 0.000 2.896 532 T HA -0.045 4.306 4.350 0.000 0.000 0.263 532 T C 1.760 176.522 174.700 0.103 0.000 1.050 532 T CA 1.219 63.415 62.100 0.160 0.000 1.140 532 T CB -0.256 68.677 68.868 0.109 0.000 0.877 532 T HN 0.279 nan 8.240 nan 0.000 0.457 533 L N 2.149 123.401 121.223 0.050 0.000 2.131 533 L HA -0.070 4.270 4.340 0.000 0.000 0.210 533 L C 2.519 179.338 176.870 -0.085 0.000 1.092 533 L CA 1.713 56.521 54.840 -0.054 0.000 0.759 533 L CB -0.728 41.213 42.059 -0.197 0.000 0.903 533 L HN 0.319 nan 8.230 nan 0.000 0.435 534 S N -2.238 113.393 115.700 -0.116 0.000 2.447 534 S HA -0.164 4.306 4.470 0.000 0.000 0.233 534 S C 1.622 176.072 174.600 -0.251 0.000 1.006 534 S CA 0.766 58.836 58.200 -0.216 0.000 0.957 534 S CB -0.733 62.277 63.200 -0.316 0.000 0.773 534 S HN 0.515 nan 8.310 nan 0.000 0.507 535 Y N 0.312 120.563 120.300 -0.082 0.000 2.457 535 Y HA 0.488 5.038 4.550 0.000 0.000 0.263 535 Y C 1.350 177.100 175.900 -0.251 0.000 1.164 535 Y CA -0.429 57.586 58.100 -0.141 0.000 1.274 535 Y CB 0.008 38.370 38.460 -0.162 0.000 1.097 535 Y HN 0.240 nan 8.280 nan 0.000 0.523 536 L N -0.018 121.158 121.223 -0.078 0.000 2.509 536 L HA 0.064 4.404 4.340 0.000 0.000 0.222 536 L C 0.596 177.490 176.870 0.040 0.000 1.123 536 L CA 0.716 55.469 54.840 -0.145 0.000 0.856 536 L CB -0.783 41.270 42.059 -0.011 0.000 0.985 536 L HN 0.264 nan 8.230 nan 0.000 0.456 537 N N -0.373 118.348 118.700 0.035 0.000 2.681 537 N HA -0.259 4.481 4.740 0.000 0.000 0.250 537 N C 0.865 176.389 175.510 0.023 0.000 1.133 537 N CA 0.206 53.285 53.050 0.049 0.000 0.732 537 N CB -1.159 37.394 38.487 0.110 0.000 1.107 537 N HN 0.491 nan 8.380 nan 0.000 0.559 538 G N -0.414 108.389 108.800 0.004 0.000 2.272 538 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 538 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 538 G C 0.197 175.077 174.900 -0.033 0.000 1.067 538 G CA 0.622 45.711 45.100 -0.017 0.000 0.902 538 G HN 0.532 nan 8.290 nan 0.000 0.500 539 D N -1.190 119.182 120.400 -0.046 0.000 2.259 539 D HA 0.190 4.830 4.640 0.000 0.000 0.216 539 D C 0.853 176.958 176.300 -0.324 0.000 0.961 539 D CA 0.909 54.776 54.000 -0.222 0.000 0.878 539 D CB 0.101 40.696 40.800 -0.342 0.000 1.009 539 D HN 0.593 nan 8.370 nan 0.000 0.490 540 Y N 1.283 121.595 120.300 0.021 0.000 2.334 540 Y HA 0.338 4.888 4.550 0.000 0.000 0.328 540 Y C 0.592 176.488 175.900 -0.006 0.000 1.130 540 Y CA -0.749 57.359 58.100 0.013 0.000 1.163 540 Y CB 0.826 39.298 38.460 0.019 0.000 1.207 540 Y HN -0.266 nan 8.280 nan 0.000 0.471 541 E N 2.723 123.006 120.200 0.138 0.000 2.259 541 E HA 0.381 4.731 4.350 0.000 0.000 0.281 541 E C -0.591 176.060 176.600 0.084 0.000 1.037 541 E CA -0.473 55.972 56.400 0.075 0.000 0.854 541 E CB 1.183 30.916 29.700 0.054 0.000 1.051 541 E HN 0.509 nan 8.360 nan 0.000 0.409 542 V N 0.191 120.133 119.914 0.047 0.000 3.204 542 V HA 0.693 4.814 4.120 0.000 0.000 0.316 542 V C -0.409 175.743 176.094 0.098 0.000 1.160 542 V CA -0.883 61.457 62.300 0.068 0.000 1.044 542 V CB 1.806 33.634 31.823 0.008 0.000 1.136 542 V HN 0.831 nan 8.190 nan 0.000 0.455 543 E N -0.411 119.894 120.200 0.175 0.000 2.412 543 E HA 0.598 4.948 4.350 0.000 0.000 0.279 543 E C -3.296 173.466 176.600 0.270 0.000 0.984 543 E CA -2.360 54.151 56.400 0.185 0.000 0.788 543 E CB 1.848 31.620 29.700 0.121 0.000 1.277 543 E HN 0.431 nan 8.360 nan 0.000 0.455 544 P HA 0.054 nan 4.420 nan 0.000 0.262 544 P C 0.339 177.692 177.300 0.088 0.000 1.199 544 P CA 0.449 63.632 63.100 0.138 0.000 0.763 544 P CB 0.811 32.563 31.700 0.087 0.000 0.790 545 G N 1.603 110.432 108.800 0.049 0.000 2.603 545 G HA2 -0.092 3.869 3.960 0.000 0.000 0.214 545 G HA3 -0.092 3.869 3.960 0.000 0.000 0.214 545 G C 0.382 175.307 174.900 0.042 0.000 1.140 545 G CA 0.180 45.336 45.100 0.094 0.000 0.800 545 G HN 0.596 nan 8.290 nan 0.000 0.533 546 C N 0.164 119.468 119.300 0.007 0.000 4.356 546 C HA -0.187 4.273 4.460 0.000 0.000 0.296 546 C C 2.429 177.431 174.990 0.019 0.000 1.424 546 C CA -0.117 58.900 59.018 -0.002 0.000 2.000 546 C CB -1.973 25.764 27.740 -0.004 0.000 1.262 546 C HN 0.607 nan 8.230 nan 0.000 0.789 547 G N 0.527 109.381 108.800 0.089 0.000 2.479 547 G HA2 0.091 4.051 3.960 0.000 0.000 0.220 547 G HA3 0.091 4.051 3.960 0.000 0.000 0.220 547 G C 1.482 176.428 174.900 0.077 0.000 1.115 547 G CA 1.125 46.316 45.100 0.152 0.000 0.757 547 G HN 0.932 nan 8.290 nan 0.000 0.560 548 G N 1.386 110.203 108.800 0.028 0.000 2.422 548 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 548 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 548 G C 1.564 176.469 174.900 0.008 0.000 1.146 548 G CA 1.074 46.179 45.100 0.009 0.000 0.769 548 G HN 0.661 nan 8.290 nan 0.000 0.547 549 E N -0.238 119.965 120.200 0.004 0.000 2.481 549 E HA 0.081 4.431 4.350 0.000 0.000 0.195 549 E C 2.197 178.800 176.600 0.004 0.000 1.047 549 E CA 0.084 56.484 56.400 0.001 0.000 0.867 549 E CB 0.054 29.752 29.700 -0.005 0.000 0.858 549 E HN 0.414 nan 8.360 nan 0.000 0.513 550 R N 0.407 120.913 120.500 0.011 0.000 2.225 550 R HA 0.114 4.454 4.340 0.000 0.000 0.194 550 R C 0.231 176.551 176.300 0.033 0.000 0.957 550 R CA 0.175 56.281 56.100 0.009 0.000 1.042 550 R CB 0.506 30.796 30.300 -0.017 0.000 1.004 550 R HN -0.005 nan 8.270 nan 0.000 0.509 551 N N -0.460 118.275 118.700 0.057 0.000 2.352 551 N HA 0.140 4.880 4.740 0.000 0.000 0.291 551 N C -0.126 175.432 175.510 0.080 0.000 1.040 551 N CA 0.146 53.250 53.050 0.090 0.000 0.864 551 N CB 2.152 40.724 38.487 0.142 0.000 1.440 551 N HN 0.083 nan 8.380 nan 0.000 0.483 552 A N 3.613 126.478 122.820 0.074 0.000 1.978 552 A HA -0.191 4.129 4.320 0.000 0.000 0.220 552 A C 1.645 179.244 177.584 0.025 0.000 1.170 552 A CA 1.179 53.238 52.037 0.037 0.000 0.636 552 A CB -0.755 18.265 19.000 0.033 0.000 0.810 552 A HN 0.816 nan 8.150 nan 0.000 0.448 553 Y N 0.407 120.650 120.300 -0.096 0.000 2.181 553 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 553 Y C 2.009 177.872 175.900 -0.062 0.000 1.146 553 Y CA 1.876 59.874 58.100 -0.171 0.000 1.164 553 Y CB -0.186 37.885 38.460 -0.648 0.000 0.982 553 Y HN 0.236 nan 8.280 nan 0.000 0.515 554 L N 0.147 121.447 121.223 0.129 0.000 2.046 554 L HA -0.240 4.100 4.340 0.000 0.000 0.208 554 L C 2.560 179.425 176.870 -0.008 0.000 1.077 554 L CA 1.865 56.749 54.840 0.072 0.000 0.747 554 L CB -0.599 41.515 42.059 0.091 0.000 0.896 554 L HN 0.151 nan 8.230 nan 0.000 0.432 555 K N 0.775 121.160 120.400 -0.026 0.000 1.984 555 K HA -0.189 4.131 4.320 0.000 0.000 0.209 555 K C 1.893 178.420 176.600 -0.121 0.000 1.046 555 K CA 1.562 57.815 56.287 -0.058 0.000 0.934 555 K CB -0.069 32.403 32.500 -0.046 0.000 0.717 555 K HN 0.253 nan 8.250 nan 0.000 0.438 556 E N -0.666 119.417 120.200 -0.195 0.000 2.333 556 E HA -0.202 4.148 4.350 0.000 0.000 0.200 556 E C 0.893 177.188 176.600 -0.510 0.000 1.010 556 E CA 1.162 57.355 56.400 -0.345 0.000 0.841 556 E CB -0.080 29.364 29.700 -0.426 0.000 0.757 556 E HN 0.521 nan 8.360 nan 0.000 0.508 557 H N -1.135 117.783 119.070 -0.253 0.000 2.592 557 H HA 0.209 4.765 4.556 0.000 0.000 0.279 557 H C -0.256 174.983 175.328 -0.150 0.000 1.089 557 H CA -0.055 55.843 56.048 -0.250 0.000 1.150 557 H CB 0.813 30.334 29.762 -0.400 0.000 1.575 557 H HN -0.086 nan 8.280 nan 0.000 0.547 558 S N 1.218 116.891 115.700 -0.045 0.000 3.697 558 S HA -0.139 4.331 4.470 0.000 0.000 0.388 558 S C -0.129 174.459 174.600 -0.020 0.000 0.941 558 S CA 0.159 58.339 58.200 -0.033 0.000 1.247 558 S CB -1.400 61.784 63.200 -0.027 0.000 0.904 558 S HN 0.305 nan 8.310 nan 0.000 0.518 559 I N 1.520 122.075 120.570 -0.025 0.000 2.437 559 I HA 0.366 4.537 4.170 0.000 0.000 0.298 559 I C 0.783 176.856 176.117 -0.073 0.000 0.984 559 I CA -0.355 60.926 61.300 -0.032 0.000 1.214 559 I CB 1.267 39.252 38.000 -0.026 0.000 1.365 559 I HN 0.295 nan 8.210 nan 0.000 0.469 560 E N 4.135 124.271 120.200 -0.105 0.000 2.092 560 E HA 0.308 4.658 4.350 0.000 0.000 0.271 560 E C -0.271 176.043 176.600 -0.477 0.000 0.919 560 E CA -0.430 55.817 56.400 -0.254 0.000 0.760 560 E CB 1.436 31.023 29.700 -0.188 0.000 1.106 560 E HN 0.650 nan 8.360 nan 0.000 0.408 561 T N -0.187 114.055 114.554 -0.520 0.000 2.944 561 T HA 0.672 5.022 4.350 0.000 0.000 0.284 561 T C -0.335 173.896 174.700 -0.780 0.000 1.010 561 T CA -0.563 61.230 62.100 -0.512 0.000 1.025 561 T CB 0.733 69.497 68.868 -0.174 0.000 1.079 561 T HN 0.186 nan 8.240 nan 0.000 0.516 562 F N -0.643 119.337 119.950 0.051 0.000 2.626 562 F HA 0.667 5.194 4.527 0.000 0.000 0.311 562 F C -0.650 175.238 175.800 0.146 0.000 1.088 562 F CA -1.342 56.713 58.000 0.092 0.000 0.949 562 F CB 1.884 40.915 39.000 0.052 0.000 1.322 562 F HN 0.472 nan 8.300 nan 0.000 0.461 563 L N 3.028 124.445 121.223 0.323 0.000 2.354 563 L HA 0.567 4.907 4.340 0.000 0.000 0.269 563 L C -0.762 176.204 176.870 0.159 0.000 1.005 563 L CA -1.051 53.920 54.840 0.219 0.000 0.819 563 L CB 1.872 44.026 42.059 0.158 0.000 1.311 563 L HN 0.369 nan 8.230 nan 0.000 0.423 564 I N 2.288 122.925 120.570 0.112 0.000 2.612 564 I HA 0.345 4.515 4.170 0.000 0.000 0.295 564 I C 0.390 176.552 176.117 0.076 0.000 1.011 564 I CA -0.240 61.107 61.300 0.079 0.000 1.326 564 I CB 1.445 39.460 38.000 0.024 0.000 1.427 564 I HN 0.444 nan 8.210 nan 0.000 0.537 565 L N 0.000 121.272 121.223 0.082 0.000 2.949 565 L HA 0.000 4.340 4.340 0.000 0.000 0.249 565 L CA 0.000 54.883 54.840 0.072 0.000 0.813 565 L CB 0.000 42.102 42.059 0.072 0.000 0.961 565 L HN 0.000 nan 8.230 nan 0.000 0.502