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 1nye_1_C DATA FIRST_RESID 411 DATA SEQUENCE TTENLYFQGH MTIHKKGQAH WEGDIKRGKG TVSTESGVLN QQPYGFNTRF DATA SEQUENCE EGEKGTNPEE LIGAAHAACF SMALSLMLGE AGFTPTSIDT TADVSLDKVD DATA SEQUENCE AGFAITKIAL KSEVAVPGID ASTFDGIIQK AKAGCPVSQV LKAEITLDYQ DATA SEQUENCE LKS 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 411 T HA 0.000 nan 4.350 nan 0.000 0.228 411 T C 0.000 174.727 174.700 0.045 0.000 1.109 411 T CA 0.000 62.132 62.100 0.054 0.000 1.349 411 T CB 0.000 68.888 68.868 0.033 0.000 0.612 412 T N 1.784 116.351 114.554 0.022 0.000 0.618 412 T HA -0.058 4.292 4.350 -0.000 0.000 0.766 412 T C 0.797 175.460 174.700 -0.061 0.000 0.991 412 T CA 0.504 62.595 62.100 -0.014 0.000 4.037 412 T CB -0.699 68.156 68.868 -0.021 0.000 2.281 412 T HN 1.124 nan 8.240 nan 0.000 0.395 413 E N 2.478 122.635 120.200 -0.071 0.000 2.840 413 E HA -0.330 4.020 4.350 -0.000 0.000 0.219 413 E C 1.312 177.696 176.600 -0.360 0.000 0.850 413 E CA 2.449 58.752 56.400 -0.161 0.000 1.211 413 E CB -0.458 29.169 29.700 -0.123 0.000 1.288 413 E HN 0.964 nan 8.360 nan 0.000 0.485 414 N N 1.129 119.648 118.700 -0.303 0.000 2.354 414 N HA 0.065 4.805 4.740 -0.000 0.000 0.246 414 N C 0.470 175.759 175.510 -0.369 0.000 1.285 414 N CA 0.315 53.122 53.050 -0.406 0.000 0.925 414 N CB 0.710 39.073 38.487 -0.206 0.000 1.174 414 N HN 0.507 nan 8.380 nan 0.000 0.478 415 L N -1.614 119.336 121.223 -0.455 0.000 2.959 415 L HA -0.154 4.186 4.340 -0.000 0.000 0.590 415 L C -1.142 175.634 176.870 -0.158 0.000 1.313 415 L CA -0.133 54.562 54.840 -0.242 0.000 1.058 415 L CB -1.546 40.496 42.059 -0.029 0.000 1.966 415 L HN 0.587 nan 8.230 nan 0.000 0.756 416 Y N -0.796 119.131 120.300 -0.622 0.000 2.658 416 Y HA 0.309 4.859 4.550 -0.000 0.000 0.276 416 Y C 1.246 176.977 175.900 -0.283 0.000 1.167 416 Y CA -0.734 57.140 58.100 -0.377 0.000 1.230 416 Y CB -0.063 38.190 38.460 -0.345 0.000 1.144 416 Y HN 0.287 nan 8.280 nan 0.000 0.529 417 F N -0.882 119.162 119.950 0.156 0.000 2.660 417 F HA 0.213 4.740 4.527 0.000 0.000 0.302 417 F C 1.061 176.904 175.800 0.072 0.000 1.103 417 F CA -0.024 58.029 58.000 0.088 0.000 1.340 417 F CB -0.114 38.917 39.000 0.051 0.000 1.048 417 F HN 0.040 nan 8.300 nan 0.000 0.551 418 Q N 0.114 120.033 119.800 0.198 0.000 2.175 418 Q HA 0.345 4.685 4.340 -0.000 0.000 0.225 418 Q C 0.705 176.763 176.000 0.097 0.000 0.837 418 Q CA -0.281 55.603 55.803 0.135 0.000 1.032 418 Q CB 1.174 29.980 28.738 0.113 0.000 1.137 418 Q HN 0.289 nan 8.270 nan 0.000 0.483 419 G N -0.778 108.082 108.800 0.100 0.000 2.482 419 G HA2 0.388 4.348 3.960 -0.000 0.000 0.317 419 G HA3 0.388 4.348 3.960 -0.000 0.000 0.317 419 G C -0.675 174.317 174.900 0.154 0.000 1.241 419 G CA -0.323 44.832 45.100 0.091 0.000 0.967 419 G HN 0.190 nan 8.290 nan 0.000 0.482 420 H N 0.144 119.220 119.070 0.010 0.000 1.452 420 H HA -0.258 4.298 4.556 -0.000 0.000 0.090 420 H C 1.185 176.526 175.328 0.023 0.000 2.811 420 H CA 2.242 58.298 56.048 0.014 0.000 1.901 420 H CB -0.451 29.317 29.762 0.010 0.000 2.257 420 H HN 1.508 nan 8.280 nan 0.000 0.961 421 M N -2.774 116.909 119.600 0.139 0.000 7.319 421 M HA -0.190 4.290 4.480 -0.000 0.000 0.153 421 M C -1.002 175.308 176.300 0.017 0.000 0.480 421 M CA 1.606 56.967 55.300 0.101 0.000 1.311 421 M CB -0.904 31.758 32.600 0.104 0.000 0.421 421 M HN 1.272 nan 8.290 nan 0.000 0.236 422 T N 1.806 116.361 114.554 0.001 0.000 3.692 422 T HA 0.395 4.745 4.350 -0.000 0.000 0.392 422 T C -1.472 173.167 174.700 -0.103 0.000 0.923 422 T CA -0.068 61.987 62.100 -0.076 0.000 1.017 422 T CB -0.192 68.612 68.868 -0.106 0.000 1.316 422 T HN 0.734 nan 8.240 nan 0.000 0.430 423 I N 5.798 126.282 120.570 -0.144 0.000 2.392 423 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 423 I C 0.422 176.404 176.117 -0.226 0.000 0.985 423 I CA -0.945 60.292 61.300 -0.105 0.000 1.221 423 I CB 1.317 39.290 38.000 -0.046 0.000 1.366 423 I HN 0.543 nan 8.210 nan 0.000 0.467 424 H N 5.123 124.199 119.070 0.009 0.000 2.459 424 H HA 0.530 5.086 4.556 0.000 0.000 0.332 424 H C -0.874 174.457 175.328 0.006 0.000 1.094 424 H CA -0.851 55.201 56.048 0.006 0.000 1.224 424 H CB 1.978 31.745 29.762 0.008 0.000 1.449 424 H HN 0.309 nan 8.280 nan 0.000 0.484 425 K N 2.308 122.771 120.400 0.106 0.000 2.501 425 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 425 K C -0.824 175.811 176.600 0.059 0.000 0.934 425 K CA -0.628 55.696 56.287 0.063 0.000 0.797 425 K CB 2.349 34.866 32.500 0.028 0.000 1.270 425 K HN 0.470 nan 8.250 nan 0.000 0.431 426 K N 0.500 120.927 120.400 0.046 0.000 2.340 426 K HA 0.806 5.126 4.320 -0.000 0.000 0.244 426 K C -0.395 176.219 176.600 0.023 0.000 0.973 426 K CA -1.339 54.970 56.287 0.037 0.000 0.828 426 K CB 2.219 34.742 32.500 0.037 0.000 1.226 426 K HN 0.643 nan 8.250 nan 0.000 0.437 427 G N 0.416 109.227 108.800 0.019 0.000 2.605 427 G HA2 0.462 4.422 3.960 -0.000 0.000 0.296 427 G HA3 0.462 4.422 3.960 -0.000 0.000 0.296 427 G C -1.488 173.424 174.900 0.020 0.000 1.304 427 G CA -0.273 44.834 45.100 0.011 0.000 0.941 427 G HN 0.344 nan 8.290 nan 0.000 0.475 428 Q N -1.086 118.728 119.800 0.024 0.000 2.416 428 Q HA 0.666 5.006 4.340 -0.000 0.000 0.281 428 Q C -1.434 174.605 176.000 0.065 0.000 1.067 428 Q CA -0.914 54.917 55.803 0.048 0.000 0.809 428 Q CB 2.785 31.556 28.738 0.055 0.000 1.418 428 Q HN 0.940 nan 8.270 nan 0.000 0.411 429 A N 1.585 124.472 122.820 0.112 0.000 2.547 429 A HA 0.586 4.906 4.320 -0.000 0.000 0.297 429 A C -2.095 175.655 177.584 0.277 0.000 1.056 429 A CA -0.470 51.676 52.037 0.182 0.000 0.688 429 A CB 1.440 20.522 19.000 0.136 0.000 1.282 429 A HN 0.786 nan 8.150 nan 0.000 0.400 430 H N 0.969 120.188 119.070 0.248 0.000 2.679 430 H HA 0.777 5.333 4.556 -0.000 0.000 0.367 430 H C -1.435 174.080 175.328 0.312 0.000 1.162 430 H CA -0.506 55.673 56.048 0.217 0.000 1.181 430 H CB 1.311 31.143 29.762 0.118 0.000 1.693 430 H HN 0.773 nan 8.280 nan 0.000 0.538 431 W N 3.816 124.722 121.300 -0.657 0.000 3.296 431 W HA 0.362 5.022 4.660 -0.000 0.000 0.314 431 W C -1.753 174.506 176.519 -0.433 0.000 1.238 431 W CA -0.459 56.667 57.345 -0.365 0.000 1.193 431 W CB 2.169 31.543 29.460 -0.144 0.000 1.383 431 W HN 0.786 nan 8.180 nan 0.000 0.545 432 E N 1.776 121.634 120.200 -0.571 0.000 2.340 432 E HA 0.526 4.876 4.350 -0.000 0.000 0.273 432 E C 0.334 176.889 176.600 -0.074 0.000 0.891 432 E CA -0.338 55.948 56.400 -0.190 0.000 0.757 432 E CB 2.337 31.948 29.700 -0.148 0.000 1.231 432 E HN 0.701 nan 8.360 nan 0.000 0.439 433 G N 2.732 111.585 108.800 0.089 0.000 2.581 433 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.289 433 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.289 433 G C 0.130 175.188 174.900 0.264 0.000 1.303 433 G CA 0.197 45.373 45.100 0.125 0.000 0.931 433 G HN 0.770 nan 8.290 nan 0.000 0.555 434 D N -1.158 119.346 120.400 0.172 0.000 2.371 434 D HA -0.025 4.615 4.640 -0.000 0.000 0.231 434 D C 1.792 178.287 176.300 0.327 0.000 1.283 434 D CA 0.916 55.021 54.000 0.176 0.000 0.884 434 D CB 0.144 40.996 40.800 0.088 0.000 1.235 434 D HN 0.251 nan 8.370 nan 0.000 0.503 435 I N 1.307 122.003 120.570 0.210 0.000 2.270 435 I HA -0.124 4.046 4.170 -0.000 0.000 0.239 435 I C 2.343 178.646 176.117 0.310 0.000 1.080 435 I CA 0.902 62.350 61.300 0.246 0.000 1.383 435 I CB -0.554 37.511 38.000 0.108 0.000 1.097 435 I HN 0.345 nan 8.210 nan 0.000 0.420 436 K N 0.771 121.190 120.400 0.032 0.000 2.365 436 K HA -0.014 4.306 4.320 -0.000 0.000 0.197 436 K C 2.044 178.640 176.600 -0.007 0.000 1.042 436 K CA 0.824 57.014 56.287 -0.161 0.000 0.987 436 K CB 0.360 32.564 32.500 -0.493 0.000 0.779 436 K HN 0.053 nan 8.250 nan 0.000 0.484 437 R N -0.071 120.453 120.500 0.041 0.000 2.254 437 R HA 0.176 4.516 4.340 -0.000 0.000 0.193 437 R C 0.666 176.965 176.300 -0.001 0.000 0.929 437 R CA 0.470 56.578 56.100 0.014 0.000 1.038 437 R CB -0.022 30.279 30.300 0.002 0.000 1.009 437 R HN 0.126 nan 8.270 nan 0.000 0.512 438 G N 0.582 109.419 108.800 0.062 0.000 2.606 438 G HA2 0.241 4.201 3.960 -0.000 0.000 0.252 438 G HA3 0.241 4.201 3.960 -0.000 0.000 0.252 438 G C -0.773 173.775 174.900 -0.587 0.000 1.206 438 G CA -0.419 44.590 45.100 -0.152 0.000 0.861 438 G HN 0.033 nan 8.290 nan 0.000 0.561 439 K N -0.620 119.263 120.400 -0.861 0.000 2.281 439 K HA 0.771 5.091 4.320 -0.000 0.000 0.242 439 K C -0.025 175.799 176.600 -1.293 0.000 0.971 439 K CA -0.537 55.225 56.287 -0.875 0.000 0.834 439 K CB 2.093 34.342 32.500 -0.418 0.000 1.181 439 K HN 0.795 nan 8.250 nan 0.000 0.435 440 G N -0.308 107.947 108.800 -0.909 0.000 2.673 440 G HA2 0.501 4.461 3.960 -0.000 0.000 0.292 440 G HA3 0.501 4.461 3.960 -0.000 0.000 0.292 440 G C -1.316 173.583 174.900 -0.001 0.000 1.450 440 G CA -0.508 44.286 45.100 -0.509 0.000 0.837 440 G HN 0.558 nan 8.290 nan 0.000 0.505 441 T N -2.020 112.743 114.554 0.350 0.000 2.909 441 T HA 0.771 5.121 4.350 -0.000 0.000 0.299 441 T C -0.516 174.385 174.700 0.335 0.000 1.073 441 T CA -0.365 61.942 62.100 0.345 0.000 0.999 441 T CB 1.536 70.508 68.868 0.173 0.000 1.098 441 T HN 1.839 nan 8.240 nan 0.000 0.477 442 V N 0.224 120.247 119.914 0.183 0.000 2.540 442 V HA 0.927 5.047 4.120 -0.000 0.000 0.302 442 V C -0.364 175.749 176.094 0.033 0.000 1.035 442 V CA -0.534 61.790 62.300 0.040 0.000 0.873 442 V CB 1.259 33.004 31.823 -0.131 0.000 0.992 442 V HN 1.133 nan 8.190 nan 0.000 0.428 443 S N 2.417 118.134 115.700 0.028 0.000 2.810 443 S HA 0.840 5.310 4.470 -0.000 0.000 0.315 443 S C -0.317 174.289 174.600 0.010 0.000 1.138 443 S CA -0.698 57.514 58.200 0.021 0.000 0.889 443 S CB 2.155 65.373 63.200 0.031 0.000 1.236 443 S HN 0.990 nan 8.310 nan 0.000 0.548 444 T N 0.611 115.171 114.554 0.011 0.000 2.896 444 T HA 0.307 4.657 4.350 -0.000 0.000 0.297 444 T C 0.755 175.463 174.700 0.013 0.000 1.108 444 T CA -0.588 61.517 62.100 0.009 0.000 1.004 444 T CB 1.590 70.460 68.868 0.005 0.000 1.159 444 T HN 0.809 nan 8.240 nan 0.000 0.499 445 E N 0.573 120.782 120.200 0.014 0.000 2.285 445 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 445 E C 1.618 178.227 176.600 0.014 0.000 0.997 445 E CA 1.161 57.571 56.400 0.016 0.000 0.845 445 E CB 0.005 29.716 29.700 0.020 0.000 0.782 445 E HN 0.450 nan 8.360 nan 0.000 0.491 446 S N -0.331 115.377 115.700 0.012 0.000 2.562 446 S HA 0.211 4.681 4.470 -0.000 0.000 0.221 446 S C 1.754 176.360 174.600 0.009 0.000 0.975 446 S CA 0.396 58.603 58.200 0.011 0.000 0.918 446 S CB -0.015 63.191 63.200 0.011 0.000 0.772 446 S HN 0.622 nan 8.310 nan 0.000 0.531 447 G N 0.433 109.239 108.800 0.009 0.000 2.234 447 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 447 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 447 G C 0.806 175.710 174.900 0.007 0.000 0.987 447 G CA 0.264 45.369 45.100 0.008 0.000 0.625 447 G HN 0.735 nan 8.290 nan 0.000 0.532 448 V N 0.511 120.429 119.914 0.007 0.000 2.688 448 V HA 0.062 4.182 4.120 -0.000 0.000 0.256 448 V C 1.356 177.453 176.094 0.005 0.000 1.084 448 V CA 1.877 64.180 62.300 0.006 0.000 1.103 448 V CB -0.267 31.559 31.823 0.005 0.000 0.688 448 V HN 0.469 nan 8.190 nan 0.000 0.480 449 L N 0.597 121.823 121.223 0.006 0.000 2.427 449 L HA 0.391 4.731 4.340 -0.000 0.000 0.264 449 L C 0.954 177.831 176.870 0.012 0.000 0.989 449 L CA -0.234 54.611 54.840 0.007 0.000 0.865 449 L CB 1.255 43.315 42.059 0.002 0.000 1.209 449 L HN -0.002 nan 8.230 nan 0.000 0.430 450 N N 1.980 120.687 118.700 0.013 0.000 2.083 450 N HA -0.075 4.665 4.740 -0.000 0.000 0.190 450 N C 0.519 176.041 175.510 0.019 0.000 1.047 450 N CA 1.631 54.689 53.050 0.013 0.000 0.845 450 N CB 0.467 38.959 38.487 0.008 0.000 1.025 450 N HN 0.672 nan 8.380 nan 0.000 0.428 451 Q N 0.076 119.891 119.800 0.024 0.000 2.163 451 Q HA 0.120 4.460 4.340 -0.000 0.000 0.267 451 Q C -1.050 174.983 176.000 0.054 0.000 0.833 451 Q CA -0.300 55.527 55.803 0.039 0.000 1.033 451 Q CB 1.050 29.800 28.738 0.020 0.000 1.318 451 Q HN 0.293 nan 8.270 nan 0.000 0.396 452 Q N 2.620 122.451 119.800 0.050 0.000 2.308 452 Q HA 0.008 4.348 4.340 -0.000 0.000 0.313 452 Q C -2.175 173.891 176.000 0.111 0.000 1.075 452 Q CA -0.100 55.738 55.803 0.059 0.000 0.995 452 Q CB 0.186 28.949 28.738 0.042 0.000 1.107 452 Q HN 0.234 nan 8.270 nan 0.000 0.380 453 P HA 0.181 nan 4.420 nan 0.000 0.284 453 P C -1.241 176.179 177.300 0.201 0.000 1.253 453 P CA -0.180 62.994 63.100 0.124 0.000 0.800 453 P CB 0.611 32.330 31.700 0.032 0.000 0.961 454 Y N -0.008 120.300 120.300 0.013 0.000 2.615 454 Y HA 0.863 5.413 4.550 -0.000 0.000 0.341 454 Y C -0.602 175.341 175.900 0.070 0.000 1.089 454 Y CA -1.107 57.017 58.100 0.040 0.000 1.049 454 Y CB 1.113 39.610 38.460 0.063 0.000 1.296 454 Y HN 0.753 nan 8.280 nan 0.000 0.470 455 G N 0.359 109.129 108.800 -0.051 0.000 2.554 455 G HA2 0.241 4.201 3.960 -0.000 0.000 0.306 455 G HA3 0.241 4.201 3.960 -0.000 0.000 0.306 455 G C -1.159 173.871 174.900 0.217 0.000 1.320 455 G CA -0.536 44.555 45.100 -0.015 0.000 0.800 455 G HN 0.773 nan 8.290 nan 0.000 0.481 456 F N 1.362 121.442 119.950 0.215 0.000 2.216 456 F HA -0.087 4.440 4.527 0.000 0.000 0.300 456 F C 2.582 178.476 175.800 0.157 0.000 1.085 456 F CA 2.443 60.587 58.000 0.241 0.000 1.326 456 F CB -0.091 39.077 39.000 0.279 0.000 1.027 456 F HN 0.608 nan 8.300 nan 0.000 0.497 457 N N -1.186 117.720 118.700 0.344 0.000 2.120 457 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 457 N C 1.581 177.141 175.510 0.083 0.000 1.024 457 N CA 1.648 54.832 53.050 0.223 0.000 0.852 457 N CB -0.925 37.654 38.487 0.153 0.000 1.003 457 N HN 0.366 nan 8.380 nan 0.000 0.424 458 T N -2.152 112.424 114.554 0.037 0.000 3.067 458 T HA 0.134 4.484 4.350 -0.000 0.000 0.257 458 T C 1.837 176.467 174.700 -0.117 0.000 1.105 458 T CA 0.197 62.290 62.100 -0.012 0.000 1.104 458 T CB 0.122 69.006 68.868 0.026 0.000 0.925 458 T HN 0.168 nan 8.240 nan 0.000 0.498 459 R N -0.066 120.289 120.500 -0.241 0.000 2.105 459 R HA 0.341 4.681 4.340 -0.000 0.000 0.214 459 R C 0.825 176.580 176.300 -0.909 0.000 1.091 459 R CA 0.901 56.640 56.100 -0.601 0.000 1.007 459 R CB -0.250 29.573 30.300 -0.794 0.000 0.912 459 R HN 0.434 nan 8.270 nan 0.000 0.450 460 F N 0.630 120.323 119.950 -0.429 0.000 2.706 460 F HA 0.314 4.841 4.527 -0.000 0.000 0.313 460 F C -0.305 175.398 175.800 -0.162 0.000 1.096 460 F CA -0.420 57.319 58.000 -0.435 0.000 1.219 460 F CB 0.733 39.255 39.000 -0.797 0.000 1.051 460 F HN 0.078 nan 8.300 nan 0.000 0.568 461 E N -1.086 119.143 120.200 0.048 0.000 4.230 461 E HA 0.328 4.678 4.350 -0.000 0.000 0.216 461 E C 1.073 177.702 176.600 0.048 0.000 1.132 461 E CA -0.221 56.237 56.400 0.097 0.000 1.404 461 E CB 0.333 30.140 29.700 0.179 0.000 1.183 461 E HN 0.156 nan 8.360 nan 0.000 0.431 462 G N 1.467 110.270 108.800 0.005 0.000 2.429 462 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.314 462 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.314 462 G C 0.213 175.117 174.900 0.007 0.000 0.957 462 G CA 1.021 46.118 45.100 -0.004 0.000 0.806 462 G HN 0.437 nan 8.290 nan 0.000 0.511 463 E N -0.037 120.173 120.200 0.017 0.000 2.417 463 E HA 0.331 4.681 4.350 -0.000 0.000 0.261 463 E C 0.849 177.455 176.600 0.011 0.000 1.000 463 E CA -0.186 56.228 56.400 0.024 0.000 0.919 463 E CB 0.404 30.128 29.700 0.040 0.000 0.955 463 E HN 0.367 nan 8.360 nan 0.000 0.455 464 K N 2.330 122.736 120.400 0.011 0.000 2.491 464 K HA 0.284 4.604 4.320 -0.000 0.000 0.279 464 K C -0.112 176.495 176.600 0.012 0.000 1.026 464 K CA 0.917 57.208 56.287 0.007 0.000 1.070 464 K CB 0.013 32.517 32.500 0.007 0.000 0.887 464 K HN 0.659 nan 8.250 nan 0.000 0.481 465 G N 2.060 110.865 108.800 0.009 0.000 2.347 465 G HA2 0.032 3.992 3.960 -0.000 0.000 0.303 465 G HA3 0.032 3.992 3.960 -0.000 0.000 0.303 465 G C -0.888 174.023 174.900 0.018 0.000 1.481 465 G CA -0.908 44.205 45.100 0.022 0.000 0.914 465 G HN 0.543 nan 8.290 nan 0.000 0.638 466 T N 1.046 115.619 114.554 0.031 0.000 2.734 466 T HA 0.486 4.836 4.350 -0.000 0.000 0.314 466 T C 0.355 175.057 174.700 0.003 0.000 1.057 466 T CA 0.350 62.454 62.100 0.006 0.000 1.047 466 T CB 0.379 69.245 68.868 -0.003 0.000 0.991 466 T HN 1.276 nan 8.240 nan 0.000 0.540 467 N N -0.648 118.014 118.700 -0.064 0.000 3.171 467 N HA 0.137 4.877 4.740 -0.000 0.000 0.239 467 N C -3.239 172.181 175.510 -0.150 0.000 1.275 467 N CA -1.454 51.533 53.050 -0.104 0.000 0.920 467 N CB 1.326 39.740 38.487 -0.122 0.000 1.554 467 N HN 0.141 nan 8.380 nan 0.000 0.504 468 P HA -0.170 nan 4.420 nan 0.000 0.216 468 P C 0.872 178.106 177.300 -0.110 0.000 1.157 468 P CA 1.849 64.857 63.100 -0.154 0.000 0.880 468 P CB 0.280 31.892 31.700 -0.147 0.000 0.791 469 E N -0.328 119.803 120.200 -0.116 0.000 2.070 469 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 469 E C 2.023 178.587 176.600 -0.060 0.000 1.004 469 E CA 1.442 57.792 56.400 -0.083 0.000 0.805 469 E CB -1.020 28.620 29.700 -0.100 0.000 0.744 469 E HN 0.490 nan 8.360 nan 0.000 0.451 470 E N 0.161 120.320 120.200 -0.068 0.000 2.085 470 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 470 E C 1.755 178.333 176.600 -0.035 0.000 0.994 470 E CA 0.931 57.303 56.400 -0.047 0.000 0.801 470 E CB -0.052 29.618 29.700 -0.050 0.000 0.743 470 E HN 0.104 nan 8.360 nan 0.000 0.453 471 L N 1.168 122.362 121.223 -0.049 0.000 2.017 471 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 471 L C 2.419 179.277 176.870 -0.021 0.000 1.073 471 L CA 1.434 56.250 54.840 -0.039 0.000 0.745 471 L CB -0.745 41.276 42.059 -0.063 0.000 0.894 471 L HN 0.315 nan 8.230 nan 0.000 0.432 472 I N -0.979 119.576 120.570 -0.024 0.000 2.179 472 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 472 I C 2.498 178.639 176.117 0.040 0.000 1.088 472 I CA 1.363 62.660 61.300 -0.004 0.000 1.357 472 I CB -0.950 37.041 38.000 -0.015 0.000 1.051 472 I HN 0.352 nan 8.210 nan 0.000 0.409 473 G N 0.692 109.511 108.800 0.031 0.000 2.476 473 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 473 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 473 G C 1.855 176.787 174.900 0.053 0.000 1.164 473 G CA 1.002 46.129 45.100 0.046 0.000 0.768 473 G HN 0.508 nan 8.290 nan 0.000 0.560 474 A N 1.178 124.016 122.820 0.030 0.000 1.877 474 A HA 0.254 4.574 4.320 -0.000 0.000 0.216 474 A C 2.870 180.487 177.584 0.056 0.000 1.186 474 A CA 2.422 54.478 52.037 0.031 0.000 0.620 474 A CB -0.948 18.060 19.000 0.013 0.000 0.822 474 A HN 0.895 nan 8.150 nan 0.000 0.443 475 A N -1.122 121.730 122.820 0.053 0.000 1.883 475 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 475 A C 2.076 179.730 177.584 0.118 0.000 1.186 475 A CA 2.026 54.097 52.037 0.056 0.000 0.624 475 A CB -1.093 17.921 19.000 0.024 0.000 0.822 475 A HN 0.810 nan 8.150 nan 0.000 0.444 476 H N -0.857 118.222 119.070 0.014 0.000 2.321 476 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 476 H C 2.421 177.787 175.328 0.064 0.000 1.087 476 H CA 1.094 57.160 56.048 0.030 0.000 1.319 476 H CB -0.024 29.739 29.762 0.002 0.000 1.379 476 H HN 0.488 nan 8.280 nan 0.000 0.501 477 A N 1.162 124.058 122.820 0.128 0.000 1.865 477 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 477 A C 2.598 180.271 177.584 0.149 0.000 1.191 477 A CA 1.780 53.858 52.037 0.067 0.000 0.623 477 A CB -1.341 17.674 19.000 0.024 0.000 0.826 477 A HN 0.617 nan 8.150 nan 0.000 0.444 478 A N -0.867 122.021 122.820 0.113 0.000 1.859 478 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 478 A C 2.496 180.141 177.584 0.101 0.000 1.198 478 A CA 2.095 54.185 52.037 0.089 0.000 0.629 478 A CB -1.608 17.428 19.000 0.060 0.000 0.830 478 A HN 0.956 nan 8.150 nan 0.000 0.446 479 C N -1.629 117.746 119.300 0.125 0.000 2.396 479 C HA -0.187 4.273 4.460 -0.000 0.000 0.281 479 C C 2.469 177.535 174.990 0.127 0.000 1.208 479 C CA 1.492 60.576 59.018 0.109 0.000 1.754 479 C CB -1.658 26.154 27.740 0.120 0.000 2.044 479 C HN 0.681 nan 8.230 nan 0.000 0.449 480 F N 1.867 121.864 119.950 0.079 0.000 2.085 480 F HA -0.221 4.305 4.527 -0.000 0.000 0.299 480 F C 2.455 178.249 175.800 -0.009 0.000 1.096 480 F CA 2.495 60.515 58.000 0.033 0.000 1.227 480 F CB -0.656 38.342 39.000 -0.003 0.000 0.983 480 F HN 0.295 nan 8.300 nan 0.000 0.482 481 S N 0.557 116.306 115.700 0.081 0.000 2.368 481 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 481 S C 2.032 176.552 174.600 -0.135 0.000 1.030 481 S CA 1.549 59.727 58.200 -0.036 0.000 0.999 481 S CB -0.489 62.759 63.200 0.079 0.000 0.844 481 S HN 0.576 nan 8.310 nan 0.000 0.459 482 M N 1.466 121.018 119.600 -0.080 0.000 2.059 482 M HA -0.148 4.332 4.480 -0.000 0.000 0.259 482 M C 2.257 178.473 176.300 -0.141 0.000 1.072 482 M CA 1.795 57.045 55.300 -0.083 0.000 1.117 482 M CB -0.489 32.084 32.600 -0.045 0.000 1.320 482 M HN 0.349 nan 8.290 nan 0.000 0.408 483 A N 0.570 123.288 122.820 -0.170 0.000 1.903 483 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 483 A C 2.020 179.430 177.584 -0.291 0.000 1.191 483 A CA 2.022 53.936 52.037 -0.204 0.000 0.638 483 A CB -1.247 17.639 19.000 -0.191 0.000 0.823 483 A HN 0.615 nan 8.150 nan 0.000 0.451 484 L N 0.081 121.021 121.223 -0.471 0.000 1.970 484 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 484 L C 2.663 179.369 176.870 -0.274 0.000 1.071 484 L CA 2.830 57.376 54.840 -0.491 0.000 0.751 484 L CB -1.104 40.559 42.059 -0.660 0.000 0.889 484 L HN 0.410 nan 8.230 nan 0.000 0.432 485 S N -0.853 114.730 115.700 -0.195 0.000 2.380 485 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 485 S C 2.066 176.610 174.600 -0.092 0.000 1.043 485 S CA 1.744 59.882 58.200 -0.104 0.000 1.038 485 S CB -0.674 62.484 63.200 -0.070 0.000 0.872 485 S HN 0.482 nan 8.310 nan 0.000 0.456 486 L N 0.984 122.139 121.223 -0.114 0.000 1.994 486 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 486 L C 2.295 179.109 176.870 -0.094 0.000 1.071 486 L CA 2.210 56.992 54.840 -0.097 0.000 0.745 486 L CB -1.240 40.756 42.059 -0.105 0.000 0.892 486 L HN 0.388 nan 8.230 nan 0.000 0.431 487 M N -0.210 119.313 119.600 -0.128 0.000 2.108 487 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 487 M C 2.413 178.666 176.300 -0.078 0.000 1.066 487 M CA 1.576 56.804 55.300 -0.120 0.000 1.107 487 M CB -1.311 31.181 32.600 -0.179 0.000 1.356 487 M HN 0.301 nan 8.290 nan 0.000 0.406 488 L N -0.835 120.343 121.223 -0.075 0.000 2.141 488 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 488 L C 2.656 179.572 176.870 0.077 0.000 1.094 488 L CA 1.087 55.944 54.840 0.029 0.000 0.763 488 L CB -1.306 40.771 42.059 0.029 0.000 0.908 488 L HN 0.380 nan 8.230 nan 0.000 0.437 489 G N 0.018 108.823 108.800 0.008 0.000 2.418 489 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 489 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 489 G C 1.349 176.235 174.900 -0.023 0.000 1.158 489 G CA 0.404 45.500 45.100 -0.007 0.000 0.771 489 G HN 0.441 nan 8.290 nan 0.000 0.545 490 E N 0.453 120.638 120.200 -0.027 0.000 2.478 490 E HA 0.175 4.525 4.350 -0.000 0.000 0.198 490 E C 2.435 179.025 176.600 -0.017 0.000 1.046 490 E CA 0.357 56.738 56.400 -0.031 0.000 0.870 490 E CB 0.069 29.747 29.700 -0.037 0.000 0.818 490 E HN 0.460 nan 8.360 nan 0.000 0.527 491 A N 0.099 122.931 122.820 0.019 0.000 2.063 491 A HA 0.348 4.668 4.320 -0.000 0.000 0.211 491 A C 1.838 179.357 177.584 -0.108 0.000 1.177 491 A CA 0.814 52.895 52.037 0.073 0.000 0.759 491 A CB 0.266 19.435 19.000 0.282 0.000 0.857 491 A HN 0.315 nan 8.150 nan 0.000 0.468 492 G N -2.370 106.322 108.800 -0.180 0.000 2.192 492 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.193 492 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.193 492 G C -0.054 174.538 174.900 -0.514 0.000 0.999 492 G CA -0.055 44.806 45.100 -0.399 0.000 0.659 492 G HN 0.319 nan 8.290 nan 0.000 0.503 493 F N 0.980 120.928 119.950 -0.003 0.000 2.483 493 F HA 0.760 5.288 4.527 0.000 0.000 0.329 493 F C 0.555 176.357 175.800 0.002 0.000 1.064 493 F CA -0.616 57.390 58.000 0.010 0.000 0.986 493 F CB 2.250 41.270 39.000 0.033 0.000 1.218 493 F HN -0.107 nan 8.300 nan 0.000 0.484 494 T N 3.175 117.854 114.554 0.208 0.000 2.906 494 T HA 0.308 4.658 4.350 -0.000 0.000 0.302 494 T C -2.737 172.029 174.700 0.109 0.000 1.002 494 T CA -1.289 60.878 62.100 0.111 0.000 0.988 494 T CB 1.238 70.142 68.868 0.061 0.000 0.972 494 T HN 0.231 nan 8.240 nan 0.000 0.447 495 P HA 0.107 nan 4.420 nan 0.000 0.267 495 P C 1.031 178.365 177.300 0.057 0.000 1.205 495 P CA -0.146 63.002 63.100 0.080 0.000 0.765 495 P CB 0.894 32.636 31.700 0.070 0.000 0.828 496 T N -0.631 113.956 114.554 0.054 0.000 3.023 496 T HA 0.073 4.423 4.350 -0.000 0.000 0.266 496 T C 0.700 175.421 174.700 0.034 0.000 1.093 496 T CA 0.339 62.463 62.100 0.039 0.000 1.129 496 T CB -0.075 68.813 68.868 0.034 0.000 0.899 496 T HN 0.509 nan 8.240 nan 0.000 0.491 497 S N -0.648 115.077 115.700 0.041 0.000 2.578 497 S HA 0.584 5.054 4.470 -0.000 0.000 0.285 497 S C -2.105 172.527 174.600 0.054 0.000 1.126 497 S CA -0.976 57.248 58.200 0.040 0.000 0.878 497 S CB 0.982 64.202 63.200 0.033 0.000 1.091 497 S HN 0.370 nan 8.310 nan 0.000 0.450 498 I N 3.638 124.241 120.570 0.055 0.000 2.531 498 I HA 0.358 4.528 4.170 -0.000 0.000 0.283 498 I C -1.372 174.791 176.117 0.076 0.000 1.083 498 I CA -0.471 60.874 61.300 0.077 0.000 1.071 498 I CB 1.860 39.901 38.000 0.068 0.000 1.210 498 I HN 0.541 nan 8.210 nan 0.000 0.450 499 D N 5.274 125.723 120.400 0.081 0.000 2.381 499 D HA 0.383 5.023 4.640 -0.000 0.000 0.235 499 D C -0.233 176.113 176.300 0.078 0.000 1.068 499 D CA 0.028 54.068 54.000 0.066 0.000 0.832 499 D CB 2.519 43.347 40.800 0.047 0.000 1.101 499 D HN 0.514 nan 8.370 nan 0.000 0.515 500 T N -0.735 113.863 114.554 0.073 0.000 2.906 500 T HA 0.611 4.961 4.350 -0.000 0.000 0.295 500 T C -0.197 174.504 174.700 0.003 0.000 1.061 500 T CA -0.463 61.665 62.100 0.047 0.000 1.000 500 T CB 2.290 71.209 68.868 0.085 0.000 1.103 500 T HN 0.055 nan 8.240 nan 0.000 0.486 501 T N 1.253 115.783 114.554 -0.040 0.000 2.942 501 T HA 0.798 5.148 4.350 -0.000 0.000 0.289 501 T C -0.936 173.704 174.700 -0.100 0.000 1.044 501 T CA -0.596 61.474 62.100 -0.049 0.000 1.023 501 T CB 1.357 70.203 68.868 -0.037 0.000 1.123 501 T HN 1.143 nan 8.240 nan 0.000 0.512 502 A N 2.160 124.931 122.820 -0.082 0.000 2.457 502 A HA 0.547 4.867 4.320 -0.000 0.000 0.283 502 A C -1.149 176.399 177.584 -0.061 0.000 1.166 502 A CA -0.641 51.332 52.037 -0.107 0.000 0.740 502 A CB 0.788 19.734 19.000 -0.091 0.000 1.181 502 A HN 0.658 nan 8.150 nan 0.000 0.446 503 D N 3.187 123.550 120.400 -0.062 0.000 2.412 503 D HA 0.402 5.042 4.640 -0.000 0.000 0.224 503 D C -0.691 175.594 176.300 -0.026 0.000 1.093 503 D CA 0.041 54.018 54.000 -0.038 0.000 0.850 503 D CB 1.323 42.102 40.800 -0.036 0.000 1.046 503 D HN 0.168 nan 8.370 nan 0.000 0.507 504 V N 3.288 123.191 119.914 -0.018 0.000 2.432 504 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 504 V C 0.424 176.512 176.094 -0.010 0.000 1.043 504 V CA -0.609 61.687 62.300 -0.007 0.000 0.925 504 V CB 1.442 33.261 31.823 -0.007 0.000 0.985 504 V HN 0.519 nan 8.190 nan 0.000 0.466 505 S N 6.295 121.998 115.700 0.004 0.000 2.422 505 S HA 0.486 4.956 4.470 -0.000 0.000 0.308 505 S C -0.511 174.107 174.600 0.029 0.000 1.097 505 S CA -0.439 57.770 58.200 0.014 0.000 1.099 505 S CB 0.999 64.213 63.200 0.023 0.000 0.976 505 S HN 0.556 nan 8.310 nan 0.000 0.471 506 L N 4.236 125.475 121.223 0.026 0.000 2.277 506 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 506 L C -0.997 175.965 176.870 0.154 0.000 1.028 506 L CA -0.157 54.717 54.840 0.056 0.000 0.835 506 L CB 0.880 42.908 42.059 -0.052 0.000 1.215 506 L HN 0.526 nan 8.230 nan 0.000 0.425 507 D N 4.365 124.904 120.400 0.232 0.000 2.252 507 D HA 0.273 4.913 4.640 -0.000 0.000 0.245 507 D C -0.122 176.411 176.300 0.388 0.000 1.009 507 D CA -0.362 53.802 54.000 0.274 0.000 0.870 507 D CB 1.841 42.723 40.800 0.137 0.000 1.251 507 D HN 0.313 nan 8.370 nan 0.000 0.460 508 K N 1.726 122.286 120.400 0.266 0.000 2.167 508 K HA 0.195 4.515 4.320 -0.000 0.000 0.275 508 K C -0.732 175.760 176.600 -0.181 0.000 1.103 508 K CA -0.360 55.781 56.287 -0.244 0.000 0.963 508 K CB -0.328 32.033 32.500 -0.232 0.000 1.243 508 K HN 0.027 nan 8.250 nan 0.000 0.407 509 V N 3.545 123.360 119.914 -0.165 0.000 2.459 509 V HA 0.137 4.257 4.120 -0.000 0.000 0.295 509 V C -0.061 175.955 176.094 -0.130 0.000 1.029 509 V CA -0.422 61.821 62.300 -0.097 0.000 0.874 509 V CB 0.957 32.764 31.823 -0.027 0.000 0.985 509 V HN 0.820 nan 8.190 nan 0.000 0.438 510 D N 3.564 123.902 120.400 -0.103 0.000 3.639 510 D HA -0.267 4.373 4.640 -0.000 0.000 0.162 510 D C 1.246 177.466 176.300 -0.133 0.000 1.054 510 D CA 1.590 55.534 54.000 -0.094 0.000 1.085 510 D CB -0.943 39.817 40.800 -0.068 0.000 0.547 510 D HN 0.837 nan 8.370 nan 0.000 0.595 511 A N 0.498 123.248 122.820 -0.117 0.000 2.275 511 A HA 0.577 4.897 4.320 -0.000 0.000 0.212 511 A C 0.938 178.417 177.584 -0.175 0.000 1.201 511 A CA 1.826 53.786 52.037 -0.129 0.000 0.843 511 A CB -0.095 18.856 19.000 -0.081 0.000 0.873 511 A HN 0.624 nan 8.150 nan 0.000 0.492 512 G N -1.727 106.949 108.800 -0.206 0.000 3.058 512 G HA2 0.565 4.525 3.960 -0.000 0.000 0.282 512 G HA3 0.565 4.525 3.960 -0.000 0.000 0.282 512 G C -1.182 173.499 174.900 -0.365 0.000 1.248 512 G CA -0.620 44.347 45.100 -0.222 0.000 0.822 512 G HN 0.003 nan 8.290 nan 0.000 0.579 513 F N 0.093 120.052 119.950 0.015 0.000 2.538 513 F HA 0.794 5.321 4.527 -0.000 0.000 0.325 513 F C 0.526 176.351 175.800 0.042 0.000 1.066 513 F CA -0.454 57.574 58.000 0.046 0.000 0.946 513 F CB 2.625 41.697 39.000 0.120 0.000 1.199 513 F HN 0.637 nan 8.300 nan 0.000 0.473 514 A N 2.487 125.468 122.820 0.268 0.000 2.488 514 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 514 A C -1.120 176.539 177.584 0.126 0.000 1.044 514 A CA -0.596 51.529 52.037 0.146 0.000 0.693 514 A CB 0.868 19.918 19.000 0.084 0.000 1.272 514 A HN 0.694 nan 8.150 nan 0.000 0.402 515 I N 3.407 124.025 120.570 0.080 0.000 2.293 515 I HA 0.058 4.228 4.170 -0.000 0.000 0.299 515 I C 1.801 177.946 176.117 0.046 0.000 1.153 515 I CA 0.328 61.659 61.300 0.052 0.000 1.302 515 I CB 0.667 38.682 38.000 0.026 0.000 1.460 515 I HN 0.913 nan 8.210 nan 0.000 0.552 516 T N 2.272 116.856 114.554 0.052 0.000 2.942 516 T HA -0.013 4.337 4.350 -0.000 0.000 0.265 516 T C 0.719 175.438 174.700 0.031 0.000 1.062 516 T CA 0.536 62.660 62.100 0.041 0.000 1.139 516 T CB 0.319 69.214 68.868 0.045 0.000 0.883 516 T HN 0.523 nan 8.240 nan 0.000 0.468 517 K N -0.183 120.234 120.400 0.030 0.000 2.568 517 K HA 0.599 4.919 4.320 -0.000 0.000 0.273 517 K C -2.198 174.415 176.600 0.023 0.000 0.951 517 K CA -0.989 55.313 56.287 0.024 0.000 0.854 517 K CB 1.961 34.472 32.500 0.018 0.000 1.424 517 K HN 0.212 nan 8.250 nan 0.000 0.427 518 I N 2.266 122.850 120.570 0.025 0.000 2.499 518 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 518 I C -0.778 175.321 176.117 -0.031 0.000 1.048 518 I CA -0.963 60.347 61.300 0.017 0.000 1.062 518 I CB 2.061 40.116 38.000 0.092 0.000 1.238 518 I HN 0.691 nan 8.210 nan 0.000 0.426 519 A N 7.856 130.641 122.820 -0.058 0.000 2.273 519 A HA 0.763 5.083 4.320 -0.000 0.000 0.315 519 A C -0.727 176.772 177.584 -0.141 0.000 1.256 519 A CA -0.431 51.556 52.037 -0.083 0.000 0.851 519 A CB 0.568 19.537 19.000 -0.052 0.000 1.172 519 A HN 0.704 nan 8.150 nan 0.000 0.508 520 L N 2.632 123.729 121.223 -0.210 0.000 2.264 520 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 520 L C 0.375 177.128 176.870 -0.196 0.000 1.044 520 L CA -0.248 54.410 54.840 -0.304 0.000 0.807 520 L CB 1.315 43.033 42.059 -0.569 0.000 1.192 520 L HN 0.707 nan 8.230 nan 0.000 0.425 521 K N 2.450 122.767 120.400 -0.139 0.000 2.323 521 K HA 0.571 4.891 4.320 -0.000 0.000 0.259 521 K C -1.125 175.460 176.600 -0.026 0.000 0.947 521 K CA -0.281 55.974 56.287 -0.054 0.000 0.819 521 K CB 1.810 34.288 32.500 -0.036 0.000 1.109 521 K HN 0.499 nan 8.250 nan 0.000 0.429 522 S N 3.225 118.959 115.700 0.056 0.000 2.575 522 S HA 0.275 4.745 4.470 -0.000 0.000 0.278 522 S C -1.678 173.027 174.600 0.175 0.000 1.139 522 S CA -0.749 57.520 58.200 0.115 0.000 0.954 522 S CB 1.189 64.487 63.200 0.162 0.000 1.054 522 S HN 0.646 nan 8.310 nan 0.000 0.483 523 E N 3.020 123.296 120.200 0.127 0.000 2.063 523 E HA 0.425 4.775 4.350 -0.000 0.000 0.265 523 E C -0.851 175.819 176.600 0.116 0.000 0.919 523 E CA -0.571 55.894 56.400 0.108 0.000 0.756 523 E CB 1.511 31.245 29.700 0.057 0.000 1.120 523 E HN 0.360 nan 8.360 nan 0.000 0.414 524 V N 1.673 121.675 119.914 0.146 0.000 2.713 524 V HA 0.645 4.765 4.120 -0.000 0.000 0.307 524 V C 0.036 176.162 176.094 0.054 0.000 1.052 524 V CA -0.784 61.601 62.300 0.142 0.000 0.967 524 V CB 1.703 33.704 31.823 0.296 0.000 1.019 524 V HN 0.703 nan 8.190 nan 0.000 0.459 525 A N 3.622 126.475 122.820 0.056 0.000 2.409 525 A HA 0.759 5.079 4.320 -0.000 0.000 0.300 525 A C -1.026 176.577 177.584 0.032 0.000 1.273 525 A CA -0.385 51.663 52.037 0.017 0.000 0.774 525 A CB 0.949 19.961 19.000 0.021 0.000 1.144 525 A HN 0.639 nan 8.150 nan 0.000 0.472 526 V N 4.605 124.518 119.914 -0.002 0.000 2.444 526 V HA 0.313 4.433 4.120 -0.000 0.000 0.294 526 V C -1.728 174.366 176.094 -0.000 0.000 1.022 526 V CA -1.424 60.892 62.300 0.027 0.000 0.850 526 V CB 1.541 33.394 31.823 0.049 0.000 0.992 526 V HN 0.651 nan 8.190 nan 0.000 0.426 527 P HA -0.173 nan 4.420 nan 0.000 0.208 527 P C 0.735 178.060 177.300 0.041 0.000 0.999 527 P CA 1.958 65.093 63.100 0.059 0.000 0.988 527 P CB 0.193 31.958 31.700 0.109 0.000 0.745 528 G N -1.082 107.773 108.800 0.091 0.000 4.138 528 G HA2 0.573 4.533 3.960 -0.000 0.000 0.335 528 G HA3 0.573 4.533 3.960 -0.000 0.000 0.335 528 G C -0.790 174.106 174.900 -0.008 0.000 1.517 528 G CA -0.169 44.970 45.100 0.065 0.000 0.960 528 G HN 0.075 nan 8.290 nan 0.000 0.493 529 I N 2.033 122.480 120.570 -0.204 0.000 2.465 529 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 529 I C -0.559 175.466 176.117 -0.152 0.000 1.014 529 I CA -1.166 59.911 61.300 -0.373 0.000 1.093 529 I CB 2.420 40.071 38.000 -0.583 0.000 1.267 529 I HN 0.444 nan 8.210 nan 0.000 0.431 530 D N 5.796 126.153 120.400 -0.071 0.000 2.390 530 D HA 0.055 4.695 4.640 -0.000 0.000 0.249 530 D C 0.994 177.299 176.300 0.008 0.000 1.144 530 D CA -0.345 53.644 54.000 -0.018 0.000 0.880 530 D CB 1.917 42.727 40.800 0.018 0.000 1.182 530 D HN 0.654 nan 8.370 nan 0.000 0.451 531 A N 2.840 125.658 122.820 -0.002 0.000 2.148 531 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 531 A C 2.198 179.858 177.584 0.127 0.000 1.161 531 A CA 1.896 53.957 52.037 0.041 0.000 0.662 531 A CB -0.465 18.539 19.000 0.007 0.000 0.799 531 A HN 0.631 nan 8.150 nan 0.000 0.466 532 S N -0.696 115.057 115.700 0.089 0.000 2.336 532 S HA -0.131 4.338 4.470 -0.000 0.000 0.216 532 S C 2.314 176.970 174.600 0.094 0.000 1.032 532 S CA 2.101 60.354 58.200 0.089 0.000 0.973 532 S CB -0.745 62.489 63.200 0.058 0.000 0.888 532 S HN 0.833 nan 8.310 nan 0.000 0.455 533 T N -0.564 114.036 114.554 0.077 0.000 2.788 533 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 533 T C 1.637 176.361 174.700 0.039 0.000 1.044 533 T CA 1.381 63.514 62.100 0.055 0.000 1.139 533 T CB -0.863 68.041 68.868 0.059 0.000 0.867 533 T HN 0.397 nan 8.240 nan 0.000 0.454 534 F N 2.835 122.735 119.950 -0.083 0.000 2.134 534 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 534 F C 1.931 177.675 175.800 -0.093 0.000 1.097 534 F CA 1.593 59.523 58.000 -0.116 0.000 1.264 534 F CB -0.676 38.250 39.000 -0.124 0.000 1.001 534 F HN 0.185 nan 8.300 nan 0.000 0.479 535 D N -0.349 120.191 120.400 0.233 0.000 2.218 535 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 535 D C 2.394 178.678 176.300 -0.027 0.000 0.976 535 D CA 1.342 55.426 54.000 0.140 0.000 0.853 535 D CB -0.586 40.359 40.800 0.240 0.000 0.939 535 D HN 0.359 nan 8.370 nan 0.000 0.481 536 G N 0.045 108.825 108.800 -0.033 0.000 2.484 536 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.218 536 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.218 536 G C 1.401 176.226 174.900 -0.125 0.000 1.130 536 G CA 0.335 45.405 45.100 -0.051 0.000 0.784 536 G HN 0.206 nan 8.290 nan 0.000 0.543 537 I N 1.638 122.061 120.570 -0.246 0.000 2.244 537 I HA -0.009 4.161 4.170 -0.000 0.000 0.231 537 I C 2.850 178.752 176.117 -0.359 0.000 1.065 537 I CA 0.656 61.757 61.300 -0.332 0.000 1.358 537 I CB -1.421 36.282 38.000 -0.495 0.000 1.130 537 I HN 0.230 nan 8.210 nan 0.000 0.411 538 I N 0.567 120.807 120.570 -0.550 0.000 2.229 538 I HA -0.305 3.864 4.170 -0.000 0.000 0.250 538 I C 2.325 178.380 176.117 -0.103 0.000 1.096 538 I CA 1.707 62.796 61.300 -0.352 0.000 1.358 538 I CB -1.355 36.401 38.000 -0.407 0.000 1.047 538 I HN 0.265 nan 8.210 nan 0.000 0.422 539 Q N 1.218 120.950 119.800 -0.113 0.000 2.084 539 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 539 Q C 2.243 178.239 176.000 -0.006 0.000 0.978 539 Q CA 1.492 57.284 55.803 -0.018 0.000 0.844 539 Q CB -0.451 28.281 28.738 -0.011 0.000 0.898 539 Q HN 0.626 nan 8.270 nan 0.000 0.426 540 K N 0.415 120.782 120.400 -0.056 0.000 2.002 540 K HA -0.046 4.274 4.320 -0.000 0.000 0.209 540 K C 1.855 178.431 176.600 -0.040 0.000 1.048 540 K CA 1.275 57.532 56.287 -0.050 0.000 0.930 540 K CB -0.287 32.164 32.500 -0.082 0.000 0.714 540 K HN 0.148 nan 8.250 nan 0.000 0.438 541 A N 1.442 124.205 122.820 -0.094 0.000 2.239 541 A HA -0.090 4.230 4.320 -0.000 0.000 0.209 541 A C 1.995 179.646 177.584 0.111 0.000 1.171 541 A CA 0.894 52.852 52.037 -0.132 0.000 0.768 541 A CB -0.128 18.623 19.000 -0.416 0.000 0.790 541 A HN 0.099 nan 8.150 nan 0.000 0.478 542 K N -0.169 120.387 120.400 0.259 0.000 2.099 542 K HA 0.153 4.473 4.320 -0.000 0.000 0.203 542 K C 1.742 178.471 176.600 0.216 0.000 1.047 542 K CA 1.222 57.740 56.287 0.385 0.000 0.963 542 K CB -0.122 32.508 32.500 0.218 0.000 0.759 542 K HN 0.336 nan 8.250 nan 0.000 0.451 543 A N -0.225 122.669 122.820 0.122 0.000 2.220 543 A HA 0.212 4.532 4.320 -0.000 0.000 0.211 543 A C 1.934 179.554 177.584 0.060 0.000 1.176 543 A CA 0.827 52.913 52.037 0.082 0.000 0.834 543 A CB 0.084 19.114 19.000 0.049 0.000 0.868 543 A HN 0.413 nan 8.150 nan 0.000 0.488 544 G N -0.149 108.682 108.800 0.053 0.000 2.545 544 G HA2 0.083 4.043 3.960 -0.000 0.000 0.212 544 G HA3 0.083 4.043 3.960 -0.000 0.000 0.212 544 G C 0.966 175.876 174.900 0.017 0.000 1.144 544 G CA 0.689 45.800 45.100 0.019 0.000 0.813 544 G HN 0.845 nan 8.290 nan 0.000 0.531 545 C N 0.093 119.421 119.300 0.048 0.000 2.641 545 C HA 0.267 4.727 4.460 -0.000 0.000 0.412 545 C C -0.359 174.644 174.990 0.023 0.000 1.312 545 C CA -1.262 57.780 59.018 0.039 0.000 1.838 545 C CB 1.591 29.395 27.740 0.107 0.000 2.682 545 C HN 0.192 nan 8.230 nan 0.000 0.627 546 P HA -0.150 nan 4.420 nan 0.000 0.216 546 P C 1.804 179.074 177.300 -0.050 0.000 1.157 546 P CA 1.764 64.849 63.100 -0.026 0.000 0.880 546 P CB -0.077 31.606 31.700 -0.028 0.000 0.791 547 V N -0.703 119.172 119.914 -0.065 0.000 2.307 547 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 547 V C 2.372 178.300 176.094 -0.276 0.000 1.045 547 V CA 2.282 64.475 62.300 -0.178 0.000 1.024 547 V CB -1.491 30.197 31.823 -0.225 0.000 0.651 547 V HN 0.137 nan 8.190 nan 0.000 0.449 548 S N -0.714 114.858 115.700 -0.212 0.000 2.400 548 S HA -0.241 4.229 4.470 -0.000 0.000 0.232 548 S C 1.990 176.556 174.600 -0.056 0.000 1.025 548 S CA 1.312 59.451 58.200 -0.102 0.000 0.993 548 S CB -0.288 63.006 63.200 0.156 0.000 0.808 548 S HN 0.603 nan 8.310 nan 0.000 0.478 549 Q N 0.130 119.903 119.800 -0.045 0.000 2.187 549 Q HA 0.028 4.368 4.340 -0.000 0.000 0.199 549 Q C 2.032 178.006 176.000 -0.043 0.000 0.957 549 Q CA 0.975 56.760 55.803 -0.031 0.000 0.857 549 Q CB -0.101 28.623 28.738 -0.023 0.000 0.929 549 Q HN 0.471 nan 8.270 nan 0.000 0.453 550 V N 0.628 120.502 119.914 -0.067 0.000 3.406 550 V HA 0.029 4.149 4.120 -0.000 0.000 0.263 550 V C 1.202 177.258 176.094 -0.063 0.000 1.172 550 V CA 0.396 62.660 62.300 -0.060 0.000 1.140 550 V CB -0.170 31.614 31.823 -0.065 0.000 0.784 550 V HN 0.151 nan 8.190 nan 0.000 0.467 551 L N 1.697 122.871 121.223 -0.082 0.000 2.326 551 L HA 0.292 4.632 4.340 -0.000 0.000 0.278 551 L C 1.163 178.015 176.870 -0.031 0.000 1.092 551 L CA -0.063 54.737 54.840 -0.068 0.000 0.810 551 L CB 1.101 43.098 42.059 -0.104 0.000 1.153 551 L HN 0.235 nan 8.230 nan 0.000 0.439 552 K N 2.128 122.517 120.400 -0.017 0.000 2.397 552 K HA 0.398 4.718 4.320 -0.000 0.000 0.202 552 K C 0.177 176.780 176.600 0.005 0.000 1.022 552 K CA -0.289 55.995 56.287 -0.005 0.000 1.141 552 K CB 0.700 33.197 32.500 -0.004 0.000 0.857 552 K HN 0.540 nan 8.250 nan 0.000 0.514 553 A N 1.103 123.928 122.820 0.008 0.000 2.269 553 A HA 0.246 4.566 4.320 -0.000 0.000 0.319 553 A C -0.713 176.885 177.584 0.024 0.000 1.110 553 A CA -0.662 51.386 52.037 0.018 0.000 0.847 553 A CB 0.594 19.608 19.000 0.024 0.000 1.161 553 A HN 0.448 nan 8.150 nan 0.000 0.497 554 E N 0.089 120.303 120.200 0.024 0.000 2.384 554 E HA 0.359 4.709 4.350 -0.000 0.000 0.266 554 E C -1.116 175.501 176.600 0.029 0.000 1.012 554 E CA 0.172 56.585 56.400 0.023 0.000 0.901 554 E CB 0.278 29.989 29.700 0.017 0.000 0.967 554 E HN 0.444 nan 8.360 nan 0.000 0.435 555 I N 3.464 124.052 120.570 0.030 0.000 2.498 555 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 555 I C -0.090 176.025 176.117 -0.002 0.000 1.032 555 I CA -0.741 60.575 61.300 0.028 0.000 1.073 555 I CB 2.041 40.087 38.000 0.076 0.000 1.251 555 I HN 0.491 nan 8.210 nan 0.000 0.426 556 T N 4.127 118.661 114.554 -0.032 0.000 2.924 556 T HA 0.723 5.073 4.350 -0.000 0.000 0.291 556 T C -0.820 173.835 174.700 -0.074 0.000 1.045 556 T CA -0.859 61.221 62.100 -0.033 0.000 1.015 556 T CB 2.443 71.299 68.868 -0.020 0.000 1.103 556 T HN 0.475 nan 8.240 nan 0.000 0.496 557 L N 1.148 122.349 121.223 -0.037 0.000 2.410 557 L HA 0.643 4.983 4.340 -0.000 0.000 0.270 557 L C -1.784 175.123 176.870 0.063 0.000 0.983 557 L CA -0.658 54.161 54.840 -0.036 0.000 0.822 557 L CB 1.969 44.016 42.059 -0.021 0.000 1.285 557 L HN 0.839 nan 8.230 nan 0.000 0.409 558 D N 3.461 123.900 120.400 0.065 0.000 2.787 558 D HA 0.578 5.218 4.640 -0.000 0.000 0.246 558 D C -1.618 174.785 176.300 0.172 0.000 1.150 558 D CA 0.216 54.262 54.000 0.077 0.000 0.864 558 D CB 1.777 42.579 40.800 0.003 0.000 1.481 558 D HN 0.377 nan 8.370 nan 0.000 0.509 559 Y N -0.926 119.382 120.300 0.013 0.000 2.609 559 Y HA 0.582 5.132 4.550 0.000 0.000 0.336 559 Y C -1.698 174.210 175.900 0.013 0.000 1.129 559 Y CA -1.078 57.044 58.100 0.036 0.000 1.040 559 Y CB 1.207 39.735 38.460 0.114 0.000 1.310 559 Y HN 0.159 nan 8.280 nan 0.000 0.460 560 Q N 3.599 123.449 119.800 0.083 0.000 2.325 560 Q HA 0.485 4.825 4.340 -0.000 0.000 0.270 560 Q C -1.661 174.362 176.000 0.038 0.000 1.020 560 Q CA -1.022 54.762 55.803 -0.032 0.000 0.785 560 Q CB 2.958 31.677 28.738 -0.032 0.000 1.259 560 Q HN 0.728 nan 8.270 nan 0.000 0.452 561 L N 3.733 124.917 121.223 -0.065 0.000 2.295 561 L HA 0.433 4.773 4.340 -0.000 0.000 0.281 561 L C -0.953 175.809 176.870 -0.181 0.000 1.018 561 L CA -0.419 54.298 54.840 -0.205 0.000 0.841 561 L CB 0.807 42.570 42.059 -0.493 0.000 1.218 561 L HN 0.601 nan 8.230 nan 0.000 0.424 562 K N 4.054 124.377 120.400 -0.129 0.000 2.297 562 K HA 0.383 4.703 4.320 -0.000 0.000 0.286 562 K C 0.445 176.983 176.600 -0.103 0.000 1.053 562 K CA -0.232 56.000 56.287 -0.091 0.000 0.940 562 K CB 0.850 33.320 32.500 -0.050 0.000 1.019 562 K HN 0.789 nan 8.250 nan 0.000 0.475 563 S N 0.000 115.647 115.700 -0.089 0.000 2.498 563 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 563 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 563 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517