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 1qvg_1_K DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 2 S N 1.909 117.605 115.700 -0.006 0.000 2.669 2 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 2 S C 1.428 176.021 174.600 -0.011 0.000 1.225 2 S CA -0.808 57.389 58.200 -0.006 0.000 0.991 2 S CB 1.731 64.930 63.200 -0.001 0.000 0.987 2 S HN 0.804 nan 8.310 nan 0.000 0.552 3 K N 1.029 121.423 120.400 -0.010 0.000 2.009 3 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 3 K C 2.042 178.628 176.600 -0.023 0.000 1.049 3 K CA 1.519 57.796 56.287 -0.016 0.000 0.929 3 K CB -0.388 32.107 32.500 -0.009 0.000 0.714 3 K HN 0.651 nan 8.250 nan 0.000 0.440 4 K N 0.519 120.915 120.400 -0.006 0.000 2.089 4 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 4 K C 2.110 178.700 176.600 -0.017 0.000 1.048 4 K CA 1.774 58.062 56.287 0.002 0.000 0.926 4 K CB -0.127 32.388 32.500 0.025 0.000 0.714 4 K HN -0.027 nan 8.250 nan 0.000 0.448 5 K N 1.209 121.600 120.400 -0.013 0.000 2.280 5 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 5 K C 1.402 177.982 176.600 -0.034 0.000 1.047 5 K CA 1.258 57.536 56.287 -0.016 0.000 0.942 5 K CB 0.088 32.582 32.500 -0.009 0.000 0.739 5 K HN 0.042 nan 8.250 nan 0.000 0.457 6 R N -0.420 120.050 120.500 -0.050 0.000 2.317 6 R HA 0.094 4.434 4.340 -0.000 0.000 0.208 6 R C 1.102 177.333 176.300 -0.116 0.000 0.914 6 R CA 0.020 56.082 56.100 -0.063 0.000 1.060 6 R CB 0.338 30.609 30.300 -0.048 0.000 1.015 6 R HN 0.176 nan 8.270 nan 0.000 0.498 7 Q N 0.433 120.125 119.800 -0.181 0.000 2.311 7 Q HA 0.023 4.363 4.340 -0.000 0.000 0.203 7 Q C 0.402 176.173 176.000 -0.382 0.000 0.954 7 Q CA 0.707 56.267 55.803 -0.403 0.000 0.885 7 Q CB 0.119 28.415 28.738 -0.737 0.000 0.963 7 Q HN 0.072 nan 8.270 nan 0.000 0.471 8 R N 0.518 120.921 120.500 -0.161 0.000 2.484 8 R HA 0.165 4.505 4.340 -0.000 0.000 0.293 8 R C 0.919 177.193 176.300 -0.044 0.000 1.023 8 R CA 0.987 57.059 56.100 -0.048 0.000 1.037 8 R CB -0.098 30.201 30.300 -0.001 0.000 0.951 8 R HN 0.467 nan 8.270 nan 0.000 0.418 9 G N 1.242 110.038 108.800 -0.007 0.000 2.175 9 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.244 9 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.244 9 G C 0.663 175.555 174.900 -0.013 0.000 0.982 9 G CA 0.530 45.627 45.100 -0.005 0.000 0.641 9 G HN 0.627 nan 8.290 nan 0.000 0.527 10 S N -0.248 115.431 115.700 -0.036 0.000 2.548 10 S HA 0.300 4.770 4.470 -0.000 0.000 0.215 10 S C 1.579 176.200 174.600 0.034 0.000 0.976 10 S CA 1.144 59.327 58.200 -0.029 0.000 0.908 10 S CB 0.256 63.400 63.200 -0.093 0.000 0.781 10 S HN 1.582 nan 8.310 nan 0.000 0.519 11 R N 0.463 121.012 120.500 0.083 0.000 1.247 11 R HA -0.286 4.053 4.340 -0.000 0.000 0.031 11 R C 1.279 177.690 176.300 0.185 0.000 0.958 11 R CA 2.758 58.926 56.100 0.113 0.000 1.979 11 R CB -2.701 27.630 30.300 0.051 0.000 0.185 11 R HN 0.637 nan 8.270 nan 0.000 0.728 12 T N -2.045 112.600 114.554 0.150 0.000 3.129 12 T HA 0.124 4.474 4.350 -0.000 0.000 0.251 12 T C 0.500 175.332 174.700 0.221 0.000 1.117 12 T CA 0.702 62.894 62.100 0.153 0.000 1.034 12 T CB -0.358 68.570 68.868 0.101 0.000 0.968 12 T HN 0.623 nan 8.240 nan 0.000 0.526 13 H N 1.245 120.327 119.070 0.020 0.000 2.594 13 H HA -0.212 4.344 4.556 -0.000 0.000 0.316 13 H C 1.495 176.836 175.328 0.021 0.000 1.107 13 H CA 0.543 56.602 56.048 0.018 0.000 1.133 13 H CB -1.652 28.121 29.762 0.019 0.000 1.459 13 H HN 0.820 nan 8.280 nan 0.000 0.411 14 G N -1.368 107.485 108.800 0.088 0.000 2.148 14 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 14 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 14 G C 1.073 176.015 174.900 0.071 0.000 0.981 14 G CA 0.485 45.621 45.100 0.061 0.000 0.670 14 G HN 0.813 nan 8.290 nan 0.000 0.528 15 G N -0.783 108.066 108.800 0.082 0.000 2.939 15 G HA2 0.558 4.518 3.960 -0.000 0.000 0.210 15 G HA3 0.558 4.518 3.960 -0.000 0.000 0.210 15 G C 1.518 176.449 174.900 0.053 0.000 1.160 15 G CA 1.567 46.711 45.100 0.073 0.000 0.770 15 G HN 2.039 nan 8.290 nan 0.000 0.543 16 G N -0.006 108.823 108.800 0.049 0.000 2.496 16 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.243 16 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.243 16 G C 0.389 175.312 174.900 0.038 0.000 1.176 16 G CA 0.197 45.320 45.100 0.039 0.000 0.940 16 G HN 1.103 nan 8.290 nan 0.000 0.573 17 S N 1.132 116.845 115.700 0.023 0.000 2.544 17 S HA 0.183 4.653 4.470 -0.000 0.000 0.290 17 S C 1.730 176.335 174.600 0.009 0.000 1.276 17 S CA 0.924 59.141 58.200 0.029 0.000 1.075 17 S CB 0.167 63.366 63.200 -0.001 0.000 0.849 17 S HN 1.560 nan 8.310 nan 0.000 0.494 18 H N 4.598 123.654 119.070 -0.023 0.000 2.566 18 H HA 0.017 4.573 4.556 -0.000 0.000 0.285 18 H C 0.959 176.255 175.328 -0.053 0.000 1.041 18 H CA 1.393 57.423 56.048 -0.030 0.000 1.207 18 H CB 0.041 29.792 29.762 -0.018 0.000 1.353 18 H HN 0.663 nan 8.280 nan 0.000 0.604 19 K N -0.014 120.100 120.400 -0.478 0.000 2.400 19 K HA 0.008 4.328 4.320 -0.000 0.000 0.194 19 K C 1.472 177.878 176.600 -0.325 0.000 1.033 19 K CA 0.077 56.073 56.287 -0.486 0.000 1.021 19 K CB 0.385 32.709 32.500 -0.292 0.000 0.808 19 K HN 0.310 nan 8.250 nan 0.000 0.505 20 N N 1.447 119.967 118.700 -0.301 0.000 2.081 20 N HA -0.076 4.664 4.740 -0.000 0.000 0.191 20 N C 0.416 175.510 175.510 -0.693 0.000 1.053 20 N CA 0.883 53.651 53.050 -0.470 0.000 0.846 20 N CB -0.152 38.104 38.487 -0.385 0.000 1.032 20 N HN 0.012 nan 8.380 nan 0.000 0.431 21 R N 2.094 122.326 120.500 -0.448 0.000 3.097 21 R HA 0.059 4.399 4.340 -0.000 0.000 0.212 21 R C 0.736 176.940 176.300 -0.160 0.000 1.651 21 R CA 0.320 56.260 56.100 -0.265 0.000 1.134 21 R CB 0.144 30.392 30.300 -0.087 0.000 1.241 21 R HN 0.257 nan 8.270 nan 0.000 0.640 22 R N -0.240 120.168 120.500 -0.154 0.000 2.366 22 R HA 0.377 4.717 4.340 -0.000 0.000 0.113 22 R C 0.985 177.282 176.300 -0.006 0.000 1.519 22 R CA -0.218 55.838 56.100 -0.074 0.000 1.310 22 R CB 0.000 30.246 30.300 -0.091 0.000 1.109 22 R HN 0.438 nan 8.270 nan 0.000 0.432 23 G N -0.856 107.952 108.800 0.012 0.000 2.828 23 G HA2 0.404 4.363 3.960 -0.000 0.000 0.244 23 G HA3 0.404 4.363 3.960 -0.000 0.000 0.244 23 G C 0.470 175.410 174.900 0.066 0.000 1.365 23 G CA 0.065 45.185 45.100 0.034 0.000 1.041 23 G HN 0.460 nan 8.290 nan 0.000 0.560 24 A N -0.933 121.918 122.820 0.051 0.000 2.148 24 A HA 0.018 4.338 4.320 -0.000 0.000 0.222 24 A C 2.439 180.063 177.584 0.067 0.000 1.161 24 A CA 2.384 54.454 52.037 0.056 0.000 0.662 24 A CB -0.960 18.065 19.000 0.041 0.000 0.799 24 A HN 1.093 nan 8.150 nan 0.000 0.466 25 G N -1.360 107.478 108.800 0.064 0.000 2.422 25 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 25 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 25 G C 1.415 176.377 174.900 0.103 0.000 1.146 25 G CA 1.259 46.394 45.100 0.059 0.000 0.769 25 G HN 0.765 nan 8.290 nan 0.000 0.547 26 H N 0.645 119.715 119.070 0.001 0.000 2.545 26 H HA 0.145 4.701 4.556 -0.000 0.000 0.282 26 H C 2.317 177.656 175.328 0.018 0.000 1.020 26 H CA 0.830 56.880 56.048 0.002 0.000 1.243 26 H CB 0.084 29.842 29.762 -0.006 0.000 1.377 26 H HN 0.309 nan 8.280 nan 0.000 0.581 27 R N -1.219 119.291 120.500 0.018 0.000 2.365 27 R HA 0.215 4.555 4.340 -0.000 0.000 0.223 27 R C 0.895 177.220 176.300 0.041 0.000 0.899 27 R CA 0.474 56.556 56.100 -0.030 0.000 1.059 27 R CB 0.738 31.038 30.300 -0.000 0.000 1.086 27 R HN 0.367 nan 8.270 nan 0.000 0.522 28 G N 1.153 110.001 108.800 0.081 0.000 2.147 28 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.244 28 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.244 28 G C 0.341 175.372 174.900 0.218 0.000 1.005 28 G CA 0.101 45.304 45.100 0.172 0.000 0.713 28 G HN 0.752 nan 8.290 nan 0.000 0.515 29 G N -1.844 107.024 108.800 0.114 0.000 2.539 29 G HA2 0.341 4.301 3.960 -0.000 0.000 0.686 29 G HA3 0.341 4.301 3.960 -0.000 0.000 0.686 29 G C -0.455 174.483 174.900 0.063 0.000 1.258 29 G CA 0.078 45.235 45.100 0.095 0.000 0.846 29 G HN 0.967 nan 8.290 nan 0.000 0.647 30 R N 0.757 121.285 120.500 0.048 0.000 2.489 30 R HA 0.532 4.872 4.340 -0.000 0.000 0.287 30 R C 1.686 178.005 176.300 0.032 0.000 1.053 30 R CA 2.321 58.443 56.100 0.035 0.000 1.036 30 R CB 0.480 30.797 30.300 0.029 0.000 0.966 30 R HN 2.470 nan 8.270 nan 0.000 0.432 31 G N 3.143 111.960 108.800 0.029 0.000 2.622 31 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.307 31 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.307 31 G C 0.004 174.929 174.900 0.041 0.000 1.226 31 G CA 0.488 45.606 45.100 0.030 0.000 0.997 31 G HN 0.665 nan 8.290 nan 0.000 0.551 32 D N 2.430 122.858 120.400 0.046 0.000 2.352 32 D HA 0.482 5.122 4.640 -0.000 0.000 0.236 32 D C 1.272 177.563 176.300 -0.014 0.000 1.148 32 D CA 0.826 54.863 54.000 0.062 0.000 0.844 32 D CB -0.370 40.489 40.800 0.099 0.000 0.933 32 D HN 0.847 nan 8.370 nan 0.000 0.507 33 A N -0.144 122.672 122.820 -0.005 0.000 2.546 33 A HA 0.403 4.723 4.320 -0.000 0.000 0.243 33 A C 1.595 179.111 177.584 -0.114 0.000 1.063 33 A CA 0.727 52.755 52.037 -0.014 0.000 0.757 33 A CB -0.008 19.021 19.000 0.048 0.000 0.991 33 A HN 0.404 nan 8.150 nan 0.000 0.503 34 G N 2.387 111.097 108.800 -0.150 0.000 2.136 34 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 34 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 34 G C 0.760 175.405 174.900 -0.425 0.000 0.989 34 G CA 0.856 45.732 45.100 -0.374 0.000 0.682 34 G HN 1.525 nan 8.290 nan 0.000 0.522 35 R N 0.767 121.038 120.500 -0.382 0.000 2.303 35 R HA 0.037 4.377 4.340 -0.000 0.000 0.225 35 R C 1.617 177.693 176.300 -0.372 0.000 1.114 35 R CA 2.145 57.845 56.100 -0.666 0.000 1.007 35 R CB -0.347 29.572 30.300 -0.635 0.000 0.861 35 R HN 0.493 nan 8.270 nan 0.000 0.471 36 D N -1.305 118.974 120.400 -0.201 0.000 2.441 36 D HA 0.087 4.727 4.640 -0.000 0.000 0.210 36 D C 0.669 176.934 176.300 -0.058 0.000 1.102 36 D CA -0.081 53.858 54.000 -0.101 0.000 0.840 36 D CB 0.277 41.027 40.800 -0.082 0.000 0.990 36 D HN 0.037 nan 8.370 nan 0.000 0.505 37 K N 0.602 120.972 120.400 -0.051 0.000 4.501 37 K HA 0.110 4.430 4.320 -0.000 0.000 0.199 37 K C 2.012 178.693 176.600 0.136 0.000 1.152 37 K CA 0.097 56.419 56.287 0.060 0.000 1.896 37 K CB -0.768 31.834 32.500 0.169 0.000 2.663 37 K HN 0.108 nan 8.250 nan 0.000 0.544 38 H N 1.473 120.589 119.070 0.076 0.000 2.456 38 H HA 0.051 4.607 4.556 -0.000 0.000 0.296 38 H C 0.066 175.432 175.328 0.063 0.000 1.079 38 H CA 1.018 57.119 56.048 0.088 0.000 1.322 38 H CB 0.008 29.803 29.762 0.056 0.000 1.388 38 H HN 0.369 nan 8.280 nan 0.000 0.538 39 E N 0.910 120.920 120.200 -0.316 0.000 2.609 39 E HA 0.097 4.447 4.350 -0.000 0.000 0.208 39 E C 0.647 177.109 176.600 -0.230 0.000 1.013 39 E CA -0.443 55.835 56.400 -0.203 0.000 1.093 39 E CB -0.120 29.453 29.700 -0.211 0.000 1.129 39 E HN 0.465 nan 8.360 nan 0.000 0.450 40 F N 0.491 120.267 119.950 -0.289 0.000 2.202 40 F HA -0.108 4.419 4.527 -0.000 0.000 0.301 40 F C 1.066 176.806 175.800 -0.100 0.000 1.082 40 F CA 0.475 58.309 58.000 -0.276 0.000 1.313 40 F CB -0.782 38.048 39.000 -0.283 0.000 1.024 40 F HN 0.011 nan 8.300 nan 0.000 0.495 41 H N 2.839 121.421 119.070 -0.812 0.000 3.195 41 H HA -0.095 4.461 4.556 -0.000 0.000 0.302 41 H C 0.362 175.667 175.328 -0.038 0.000 0.950 41 H CA 1.000 56.752 56.048 -0.493 0.000 1.398 41 H CB -0.648 28.808 29.762 -0.510 0.000 1.377 41 H HN 0.528 nan 8.280 nan 0.000 0.572 42 N N 1.445 120.220 118.700 0.125 0.000 2.758 42 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 42 N C -1.173 174.346 175.510 0.014 0.000 1.076 42 N CA 0.328 53.419 53.050 0.068 0.000 0.696 42 N CB -1.154 37.336 38.487 0.004 0.000 0.979 42 N HN 0.628 nan 8.380 nan 0.000 0.550 43 H N -0.095 118.997 119.070 0.037 0.000 2.667 43 H HA 0.294 4.850 4.556 -0.000 0.000 0.353 43 H C -0.345 175.005 175.328 0.037 0.000 1.072 43 H CA -0.655 55.410 56.048 0.028 0.000 1.214 43 H CB 1.041 30.820 29.762 0.029 0.000 1.600 43 H HN 0.114 nan 8.280 nan 0.000 0.527 44 E N 4.496 124.758 120.200 0.103 0.000 2.442 44 E HA 0.029 4.378 4.350 -0.000 0.000 0.262 44 E C -1.897 174.757 176.600 0.090 0.000 1.004 44 E CA -1.405 55.039 56.400 0.074 0.000 0.928 44 E CB 0.350 30.073 29.700 0.039 0.000 0.937 44 E HN 0.437 nan 8.360 nan 0.000 0.446 45 P HA -0.040 nan 4.420 nan 0.000 0.269 45 P C -0.189 177.129 177.300 0.030 0.000 1.217 45 P CA 0.186 63.312 63.100 0.044 0.000 0.783 45 P CB 0.567 32.282 31.700 0.025 0.000 0.898 46 L N 0.612 121.843 121.223 0.014 0.000 2.473 46 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 46 L C 1.274 178.149 176.870 0.007 0.000 1.215 46 L CA 0.684 55.529 54.840 0.008 0.000 0.823 46 L CB -0.489 41.566 42.059 -0.007 0.000 1.099 46 L HN 0.815 nan 8.230 nan 0.000 0.483 47 G N 0.844 109.649 108.800 0.008 0.000 2.375 47 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.663 47 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.663 47 G C -1.489 173.419 174.900 0.014 0.000 1.391 47 G CA -0.975 44.130 45.100 0.009 0.000 0.949 47 G HN 0.460 nan 8.290 nan 0.000 0.646 48 K N -0.226 120.183 120.400 0.016 0.000 2.118 48 K HA 0.732 5.051 4.320 -0.000 0.000 0.267 48 K C -0.265 176.352 176.600 0.027 0.000 0.991 48 K CA -0.571 55.730 56.287 0.022 0.000 0.916 48 K CB 1.819 34.333 32.500 0.024 0.000 1.041 48 K HN 0.524 nan 8.250 nan 0.000 0.455 49 S N 0.970 116.690 115.700 0.033 0.000 2.750 49 S HA 0.548 5.018 4.470 -0.000 0.000 0.276 49 S C -0.294 174.339 174.600 0.055 0.000 1.165 49 S CA 0.302 58.525 58.200 0.038 0.000 1.047 49 S CB 0.579 63.793 63.200 0.025 0.000 1.056 49 S HN 0.985 nan 8.310 nan 0.000 0.481 50 G N 3.743 112.599 108.800 0.094 0.000 2.593 50 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.237 50 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.237 50 G C -0.622 174.426 174.900 0.248 0.000 1.312 50 G CA 0.311 45.512 45.100 0.169 0.000 0.896 50 G HN 1.864 nan 8.290 nan 0.000 0.574 51 F N -1.995 117.955 119.950 0.000 0.000 2.685 51 F HA 0.902 5.428 4.527 -0.000 0.000 0.315 51 F C -0.661 175.139 175.800 -0.000 0.000 1.126 51 F CA -1.381 56.619 58.000 0.000 0.000 0.950 51 F CB 1.452 40.452 39.000 0.000 0.000 1.360 51 F HN 0.612 nan 8.300 nan 0.000 0.469 52 K N 1.383 121.728 120.400 -0.092 0.000 2.375 52 K HA 0.520 4.840 4.320 -0.000 0.000 0.249 52 K C -1.227 175.343 176.600 -0.050 0.000 0.942 52 K CA -1.068 55.082 56.287 -0.227 0.000 0.806 52 K CB 2.703 35.145 32.500 -0.096 0.000 1.227 52 K HN 0.623 nan 8.250 nan 0.000 0.430 53 R N 2.491 122.925 120.500 -0.110 0.000 2.349 53 R HA 0.231 4.571 4.340 -0.000 0.000 0.299 53 R C -2.213 174.096 176.300 0.016 0.000 1.027 53 R CA -1.863 54.259 56.100 0.036 0.000 0.958 53 R CB 0.409 30.725 30.300 0.027 0.000 1.047 53 R HN 0.408 nan 8.270 nan 0.000 0.468 54 P HA -0.151 nan 4.420 nan 0.000 0.259 54 P C -0.110 177.193 177.300 0.005 0.000 1.163 54 P CA 0.505 63.619 63.100 0.022 0.000 0.760 54 P CB 0.631 32.349 31.700 0.030 0.000 0.762 55 Q N 3.007 122.805 119.800 -0.004 0.000 2.182 55 Q HA -0.233 4.107 4.340 -0.000 0.000 0.213 55 Q C 1.501 177.495 176.000 -0.010 0.000 1.000 55 Q CA 2.214 58.010 55.803 -0.013 0.000 0.889 55 Q CB -0.437 28.293 28.738 -0.013 0.000 0.932 55 Q HN 0.649 nan 8.270 nan 0.000 0.415 56 K N -0.103 120.295 120.400 -0.003 0.000 2.589 56 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 56 K C 0.495 177.098 176.600 0.004 0.000 1.029 56 K CA 0.231 56.517 56.287 -0.001 0.000 1.177 56 K CB 0.605 33.106 32.500 0.002 0.000 0.902 56 K HN -0.038 nan 8.250 nan 0.000 0.501 57 V N 0.725 120.642 119.914 0.006 0.000 3.252 57 V HA 0.086 4.206 4.120 -0.000 0.000 0.320 57 V C -0.224 175.874 176.094 0.008 0.000 1.459 57 V CA -0.320 61.988 62.300 0.014 0.000 1.095 57 V CB 0.055 31.893 31.823 0.025 0.000 0.997 57 V HN 0.327 nan 8.190 nan 0.000 0.469 58 Q N 0.817 120.613 119.800 -0.007 0.000 2.282 58 Q HA 0.549 4.889 4.340 -0.000 0.000 0.260 58 Q C -0.662 175.319 176.000 -0.031 0.000 0.964 58 Q CA -0.213 55.577 55.803 -0.021 0.000 0.880 58 Q CB 2.328 31.045 28.738 -0.035 0.000 1.286 58 Q HN 0.456 nan 8.270 nan 0.000 0.445 59 E N 1.622 121.797 120.200 -0.041 0.000 2.171 59 E HA 0.185 4.535 4.350 -0.000 0.000 0.271 59 E C -1.139 175.371 176.600 -0.150 0.000 0.916 59 E CA -0.399 55.953 56.400 -0.080 0.000 0.774 59 E CB 1.717 31.394 29.700 -0.038 0.000 1.128 59 E HN 0.382 nan 8.360 nan 0.000 0.403 60 E N 2.421 122.500 120.200 -0.201 0.000 2.102 60 E HA 0.415 4.765 4.350 -0.000 0.000 0.263 60 E C -1.364 175.013 176.600 -0.371 0.000 0.894 60 E CA -0.691 55.575 56.400 -0.223 0.000 0.746 60 E CB 0.979 30.592 29.700 -0.145 0.000 1.129 60 E HN 0.555 nan 8.360 nan 0.000 0.416 61 A N 3.506 126.057 122.820 -0.450 0.000 2.362 61 A HA 0.559 4.879 4.320 -0.000 0.000 0.276 61 A C 0.076 177.507 177.584 -0.256 0.000 1.153 61 A CA -0.160 51.531 52.037 -0.578 0.000 0.813 61 A CB 0.745 19.450 19.000 -0.492 0.000 1.081 61 A HN 0.669 nan 8.150 nan 0.000 0.507 62 A N 3.478 126.183 122.820 -0.191 0.000 2.350 62 A HA 0.556 4.876 4.320 -0.000 0.000 0.293 62 A C 0.801 178.350 177.584 -0.059 0.000 1.231 62 A CA 0.320 52.299 52.037 -0.096 0.000 0.883 62 A CB -0.554 18.406 19.000 -0.068 0.000 1.133 62 A HN 1.311 nan 8.150 nan 0.000 0.533 63 T N 0.511 115.034 114.554 -0.052 0.000 2.943 63 T HA 0.747 5.097 4.350 -0.000 0.000 0.284 63 T C -0.257 174.424 174.700 -0.032 0.000 1.015 63 T CA -0.683 61.395 62.100 -0.036 0.000 1.042 63 T CB 1.231 70.082 68.868 -0.028 0.000 1.055 63 T HN 0.859 nan 8.240 nan 0.000 0.500 64 I N 0.504 121.056 120.570 -0.030 0.000 2.787 64 I HA 0.354 4.524 4.170 -0.000 0.000 0.294 64 I C -1.726 174.385 176.117 -0.010 0.000 1.365 64 I CA -0.810 60.478 61.300 -0.020 0.000 1.029 64 I CB 2.178 40.165 38.000 -0.022 0.000 1.313 64 I HN 0.695 nan 8.210 nan 0.000 0.431 65 D N 6.018 126.417 120.400 -0.001 0.000 2.175 65 D HA 0.209 4.849 4.640 -0.000 0.000 0.248 65 D C 1.374 177.686 176.300 0.020 0.000 1.047 65 D CA -0.224 53.783 54.000 0.011 0.000 0.883 65 D CB 2.496 43.302 40.800 0.009 0.000 1.180 65 D HN 0.476 nan 8.370 nan 0.000 0.438 66 V N 2.066 122.002 119.914 0.036 0.000 2.317 66 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 66 V C 2.344 178.456 176.094 0.030 0.000 1.065 66 V CA 1.962 64.289 62.300 0.045 0.000 1.049 66 V CB -0.836 31.021 31.823 0.057 0.000 0.651 66 V HN 0.656 nan 8.190 nan 0.000 0.450 67 R N 0.780 121.292 120.500 0.021 0.000 2.133 67 R HA -0.290 4.050 4.340 -0.000 0.000 0.247 67 R C 2.425 178.730 176.300 0.009 0.000 1.151 67 R CA 2.395 58.503 56.100 0.013 0.000 0.971 67 R CB -0.443 29.862 30.300 0.008 0.000 0.866 67 R HN 0.810 nan 8.270 nan 0.000 0.447 68 E N 0.335 120.539 120.200 0.005 0.000 2.028 68 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 68 E C 2.111 178.707 176.600 -0.006 0.000 0.984 68 E CA 1.344 57.742 56.400 -0.002 0.000 0.800 68 E CB -0.094 29.603 29.700 -0.005 0.000 0.758 68 E HN 0.426 nan 8.360 nan 0.000 0.448 69 I N 1.253 121.823 120.570 -0.000 0.000 2.052 69 I HA -0.329 3.841 4.170 -0.000 0.000 0.235 69 I C 2.408 178.513 176.117 -0.021 0.000 1.046 69 I CA 1.986 63.282 61.300 -0.007 0.000 1.308 69 I CB -0.509 37.502 38.000 0.018 0.000 1.031 69 I HN 0.222 nan 8.210 nan 0.000 0.395 70 D N 0.662 121.069 120.400 0.012 0.000 2.158 70 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 70 D C 2.019 178.344 176.300 0.041 0.000 0.995 70 D CA 1.415 55.444 54.000 0.049 0.000 0.846 70 D CB 0.026 40.870 40.800 0.073 0.000 0.941 70 D HN 0.341 nan 8.370 nan 0.000 0.456 71 E N -0.837 119.371 120.200 0.013 0.000 2.338 71 E HA -0.062 4.288 4.350 -0.000 0.000 0.197 71 E C 0.295 176.881 176.600 -0.024 0.000 1.007 71 E CA 0.480 56.884 56.400 0.008 0.000 0.849 71 E CB 0.087 29.788 29.700 0.001 0.000 0.774 71 E HN 0.402 nan 8.360 nan 0.000 0.506 72 N N 0.318 118.982 118.700 -0.059 0.000 2.451 72 N HA 0.019 4.759 4.740 -0.000 0.000 0.271 72 N C 1.232 176.642 175.510 -0.166 0.000 1.410 72 N CA 0.179 53.176 53.050 -0.088 0.000 0.884 72 N CB 1.286 39.739 38.487 -0.057 0.000 1.332 72 N HN 0.007 nan 8.380 nan 0.000 0.498 73 V N -1.005 118.734 119.914 -0.290 0.000 2.307 73 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 73 V C 2.613 178.377 176.094 -0.550 0.000 1.045 73 V CA 2.188 64.161 62.300 -0.545 0.000 1.024 73 V CB -1.576 29.633 31.823 -1.024 0.000 0.651 73 V HN 0.304 nan 8.190 nan 0.000 0.449 74 T N 0.561 114.837 114.554 -0.465 0.000 2.684 74 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 74 T C 1.946 176.580 174.700 -0.110 0.000 1.036 74 T CA 2.086 64.046 62.100 -0.232 0.000 1.148 74 T CB -1.000 67.790 68.868 -0.131 0.000 0.863 74 T HN 0.507 nan 8.240 nan 0.000 0.436 75 L N 0.262 121.423 121.223 -0.104 0.000 2.353 75 L HA 0.172 4.512 4.340 -0.000 0.000 0.220 75 L C 1.561 178.402 176.870 -0.049 0.000 1.133 75 L CA 0.705 55.510 54.840 -0.058 0.000 0.798 75 L CB -0.851 41.177 42.059 -0.051 0.000 0.922 75 L HN 0.266 nan 8.230 nan 0.000 0.445 76 L N 0.728 121.908 121.223 -0.072 0.000 2.934 76 L HA 0.214 4.554 4.340 -0.000 0.000 0.233 76 L C 1.947 178.812 176.870 -0.008 0.000 1.358 76 L CA -0.476 54.338 54.840 -0.043 0.000 1.233 76 L CB 0.029 42.052 42.059 -0.060 0.000 1.594 76 L HN 0.103 nan 8.230 nan 0.000 0.439 77 A N 0.816 123.639 122.820 0.004 0.000 1.986 77 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 77 A C 2.034 179.639 177.584 0.037 0.000 1.171 77 A CA 1.604 53.661 52.037 0.033 0.000 0.640 77 A CB -0.147 18.868 19.000 0.025 0.000 0.811 77 A HN 0.547 nan 8.150 nan 0.000 0.451 78 A N -0.272 122.562 122.820 0.022 0.000 2.543 78 A HA 0.366 4.686 4.320 -0.000 0.000 0.258 78 A C -0.344 177.257 177.584 0.028 0.000 1.391 78 A CA 0.021 52.071 52.037 0.022 0.000 1.066 78 A CB -0.285 18.723 19.000 0.013 0.000 0.972 78 A HN 0.354 nan 8.150 nan 0.000 0.560 79 D N 0.119 120.546 120.400 0.045 0.000 2.966 79 D HA 0.167 4.807 4.640 -0.000 0.000 0.222 79 D C -1.476 174.879 176.300 0.092 0.000 1.292 79 D CA -0.453 53.581 54.000 0.057 0.000 0.907 79 D CB 1.204 42.033 40.800 0.048 0.000 1.621 79 D HN 0.131 nan 8.370 nan 0.000 0.557 80 D N 0.535 120.979 120.400 0.072 0.000 3.360 80 D HA -0.054 4.586 4.640 -0.000 0.000 0.192 80 D C -0.292 176.063 176.300 0.091 0.000 1.037 80 D CA 1.099 55.138 54.000 0.065 0.000 0.720 80 D CB 0.570 41.400 40.800 0.050 0.000 1.140 80 D HN -0.064 nan 8.370 nan 0.000 0.529 81 V N 1.215 121.135 119.914 0.010 0.000 2.680 81 V HA 0.876 4.996 4.120 -0.000 0.000 0.309 81 V C 0.517 176.519 176.094 -0.152 0.000 1.052 81 V CA -0.393 61.827 62.300 -0.133 0.000 0.908 81 V CB 1.604 33.326 31.823 -0.170 0.000 1.001 81 V HN 0.773 nan 8.190 nan 0.000 0.431 82 A N 2.491 125.175 122.820 -0.227 0.000 3.613 82 A HA 0.924 5.244 4.320 -0.000 0.000 0.276 82 A C 0.209 177.695 177.584 -0.164 0.000 1.115 82 A CA 0.181 52.131 52.037 -0.144 0.000 0.652 82 A CB 0.027 18.982 19.000 -0.076 0.000 1.498 82 A HN 1.134 nan 8.150 nan 0.000 0.710 90 R N 1.908 122.523 120.500 0.193 0.000 2.451 90 R HA 0.811 5.151 4.340 -0.000 0.000 0.307 90 R C -2.384 173.984 176.300 0.114 0.000 0.965 90 R CA -0.559 55.612 56.100 0.119 0.000 0.865 90 R CB 2.028 32.367 30.300 0.066 0.000 1.174 90 R HN 0.664 nan 8.270 nan 0.000 0.455 91 V N 4.219 124.196 119.914 0.104 0.000 2.638 91 V HA 0.274 4.394 4.120 -0.000 0.000 0.306 91 V C -1.140 175.001 176.094 0.079 0.000 1.052 91 V CA -0.791 61.558 62.300 0.081 0.000 0.885 91 V CB 1.984 33.846 31.823 0.065 0.000 0.999 91 V HN 0.789 nan 8.190 nan 0.000 0.424 92 D N 4.998 125.436 120.400 0.063 0.000 2.336 92 D HA 0.165 4.805 4.640 -0.000 0.000 0.249 92 D C 1.132 177.461 176.300 0.048 0.000 1.213 92 D CA 0.079 54.116 54.000 0.062 0.000 0.870 92 D CB 1.936 42.765 40.800 0.048 0.000 1.076 92 D HN 0.384 nan 8.370 nan 0.000 0.483 93 V N 5.724 125.668 119.914 0.051 0.000 2.324 93 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 93 V C 2.494 178.591 176.094 0.006 0.000 1.060 93 V CA 1.695 64.008 62.300 0.021 0.000 1.042 93 V CB -0.510 31.307 31.823 -0.009 0.000 0.650 93 V HN 0.594 nan 8.190 nan 0.000 0.450 94 R N 0.244 120.749 120.500 0.009 0.000 2.185 94 R HA -0.187 4.153 4.340 -0.000 0.000 0.247 94 R C 1.786 178.091 176.300 0.008 0.000 1.159 94 R CA 1.721 57.826 56.100 0.008 0.000 0.988 94 R CB -0.384 29.926 30.300 0.016 0.000 0.871 94 R HN 0.618 nan 8.270 nan 0.000 0.458 95 D N -0.589 119.818 120.400 0.012 0.000 2.348 95 D HA -0.014 4.626 4.640 -0.000 0.000 0.211 95 D C 1.557 177.860 176.300 0.005 0.000 0.998 95 D CA 0.615 54.621 54.000 0.010 0.000 0.873 95 D CB 0.507 41.316 40.800 0.015 0.000 0.925 95 D HN 0.089 nan 8.370 nan 0.000 0.524 96 V N 0.571 120.487 119.914 0.004 0.000 2.436 96 V HA -0.025 4.095 4.120 -0.000 0.000 0.240 96 V C 1.243 177.333 176.094 -0.007 0.000 1.040 96 V CA 0.314 62.613 62.300 -0.002 0.000 1.052 96 V CB 0.001 31.823 31.823 -0.001 0.000 0.707 96 V HN -0.099 nan 8.190 nan 0.000 0.469 97 V N 2.302 122.210 119.914 -0.010 0.000 2.557 97 V HA -0.012 4.108 4.120 -0.000 0.000 0.301 97 V C 0.469 176.554 176.094 -0.015 0.000 1.026 97 V CA 0.198 62.489 62.300 -0.015 0.000 1.137 97 V CB -0.329 31.481 31.823 -0.021 0.000 0.917 97 V HN 0.521 nan 8.190 nan 0.000 0.484 98 E N 3.475 123.665 120.200 -0.016 0.000 2.374 98 E HA 0.328 4.678 4.350 -0.000 0.000 0.260 98 E C 0.473 177.060 176.600 -0.021 0.000 1.101 98 E CA -0.236 56.154 56.400 -0.016 0.000 0.907 98 E CB 0.376 30.067 29.700 -0.016 0.000 1.014 98 E HN 0.773 nan 8.360 nan 0.000 0.427 99 E N -0.888 119.299 120.200 -0.021 0.000 3.628 99 E HA -0.288 4.062 4.350 -0.000 0.000 0.309 99 E C 0.345 176.928 176.600 -0.029 0.000 0.839 99 E CA 0.538 56.922 56.400 -0.026 0.000 1.123 99 E CB -1.576 28.105 29.700 -0.032 0.000 1.568 99 E HN 0.533 nan 8.360 nan 0.000 0.440 100 A N 0.210 123.017 122.820 -0.021 0.000 2.261 100 A HA -0.076 4.244 4.320 -0.000 0.000 0.208 100 A C 1.394 178.970 177.584 -0.012 0.000 1.223 100 A CA 0.977 53.004 52.037 -0.017 0.000 0.833 100 A CB 0.098 19.092 19.000 -0.009 0.000 0.830 100 A HN 0.303 nan 8.150 nan 0.000 0.483 101 D N 0.038 120.429 120.400 -0.015 0.000 2.725 101 D HA -0.077 4.563 4.640 -0.000 0.000 0.269 101 D C 0.575 176.865 176.300 -0.017 0.000 1.018 101 D CA 0.846 54.840 54.000 -0.011 0.000 0.956 101 D CB -0.362 40.433 40.800 -0.009 0.000 1.141 101 D HN 0.610 nan 8.370 nan 0.000 0.478 102 D N 1.499 121.885 120.400 -0.024 0.000 2.352 102 D HA 0.079 4.719 4.640 -0.000 0.000 0.232 102 D C 0.394 176.666 176.300 -0.046 0.000 1.055 102 D CA 0.017 53.999 54.000 -0.030 0.000 0.891 102 D CB 0.126 40.909 40.800 -0.029 0.000 0.897 102 D HN -0.037 nan 8.370 nan 0.000 0.529 103 A N 0.591 123.380 122.820 -0.051 0.000 2.306 103 A HA 0.165 4.485 4.320 -0.000 0.000 0.314 103 A C 0.791 178.328 177.584 -0.079 0.000 1.164 103 A CA -0.624 51.361 52.037 -0.087 0.000 0.822 103 A CB 1.210 20.155 19.000 -0.091 0.000 1.130 103 A HN -0.081 nan 8.150 nan 0.000 0.496 104 D N -0.071 120.243 120.400 -0.144 0.000 2.371 104 D HA 0.041 4.681 4.640 -0.000 0.000 0.221 104 D C -0.618 175.710 176.300 0.047 0.000 0.986 104 D CA 1.539 55.487 54.000 -0.085 0.000 0.899 104 D CB -0.055 40.664 40.800 -0.134 0.000 0.902 104 D HN 0.572 nan 8.370 nan 0.000 0.530 105 Y N -4.036 116.247 120.300 -0.029 0.000 2.860 105 Y HA 0.234 4.784 4.550 -0.000 0.000 0.389 105 Y C -1.861 174.004 175.900 -0.057 0.000 1.143 105 Y CA -1.504 56.574 58.100 -0.038 0.000 1.330 105 Y CB 0.068 38.507 38.460 -0.035 0.000 1.481 105 Y HN -0.325 nan 8.280 nan 0.000 0.511 106 V N 2.973 123.034 119.914 0.245 0.000 2.481 106 V HA 0.602 4.722 4.120 -0.000 0.000 0.286 106 V C -0.202 175.933 176.094 0.069 0.000 1.042 106 V CA -0.626 61.733 62.300 0.098 0.000 0.928 106 V CB 1.362 33.185 31.823 0.000 0.000 0.986 106 V HN 0.768 nan 8.190 nan 0.000 0.462 107 K N 3.489 123.897 120.400 0.014 0.000 2.443 107 K HA 0.677 4.997 4.320 -0.000 0.000 0.252 107 K C -1.620 174.882 176.600 -0.164 0.000 0.933 107 K CA -0.558 55.673 56.287 -0.094 0.000 0.792 107 K CB 2.243 34.798 32.500 0.092 0.000 1.185 107 K HN 0.464 nan 8.250 nan 0.000 0.425 108 V N 5.701 125.421 119.914 -0.323 0.000 2.481 108 V HA 0.380 4.499 4.120 -0.000 0.000 0.286 108 V C -0.051 176.021 176.094 -0.037 0.000 1.042 108 V CA -0.678 61.521 62.300 -0.169 0.000 0.928 108 V CB 1.186 32.912 31.823 -0.161 0.000 0.986 108 V HN 0.692 nan 8.190 nan 0.000 0.462 109 L N 3.211 124.437 121.223 0.005 0.000 2.330 109 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 109 L C 1.009 177.908 176.870 0.049 0.000 1.013 109 L CA -0.594 54.264 54.840 0.031 0.000 0.816 109 L CB 1.675 43.743 42.059 0.015 0.000 1.287 109 L HN 0.741 nan 8.230 nan 0.000 0.435 110 G N 1.319 110.151 108.800 0.052 0.000 3.636 110 G HA2 0.488 4.448 3.960 -0.000 0.000 0.260 110 G HA3 0.488 4.448 3.960 -0.000 0.000 0.260 110 G C -0.102 174.817 174.900 0.032 0.000 1.014 110 G CA -0.071 45.058 45.100 0.049 0.000 1.797 110 G HN 0.595 nan 8.290 nan 0.000 0.637 111 A N 0.605 123.440 122.820 0.026 0.000 2.271 111 A HA 0.938 5.258 4.320 -0.000 0.000 0.317 111 A C 0.807 178.400 177.584 0.015 0.000 1.245 111 A CA 0.256 52.303 52.037 0.017 0.000 0.857 111 A CB 0.763 19.770 19.000 0.012 0.000 1.175 111 A HN 1.963 nan 8.150 nan 0.000 0.512 112 G N 1.658 110.464 108.800 0.011 0.000 2.472 112 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.205 112 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.205 112 G C -0.479 174.424 174.900 0.006 0.000 1.270 112 G CA -0.150 44.954 45.100 0.007 0.000 0.974 112 G HN 0.960 nan 8.290 nan 0.000 0.542 113 Q N -1.591 118.210 119.800 0.001 0.000 2.252 113 Q HA 0.726 5.066 4.340 -0.000 0.000 0.256 113 Q C -0.658 175.339 176.000 -0.004 0.000 1.020 113 Q CA -0.906 54.894 55.803 -0.006 0.000 0.913 113 Q CB 2.548 31.275 28.738 -0.019 0.000 1.286 113 Q HN 0.768 nan 8.270 nan 0.000 0.480 114 V N 1.400 121.306 119.914 -0.013 0.000 2.445 114 V HA 0.313 4.433 4.120 -0.000 0.000 0.283 114 V C -0.308 175.751 176.094 -0.059 0.000 1.014 114 V CA -0.576 61.720 62.300 -0.007 0.000 0.852 114 V CB 1.108 32.944 31.823 0.023 0.000 1.021 114 V HN 0.687 nan 8.190 nan 0.000 0.435 115 R N 2.229 122.632 120.500 -0.162 0.000 2.426 115 R HA 0.375 4.715 4.340 -0.000 0.000 0.263 115 R C -0.129 175.826 176.300 -0.575 0.000 0.961 115 R CA -0.061 55.833 56.100 -0.344 0.000 1.086 115 R CB 0.167 30.214 30.300 -0.422 0.000 1.186 115 R HN 0.682 nan 8.270 nan 0.000 0.537 116 H N 0.277 119.380 119.070 0.055 0.000 3.016 116 H HA 0.141 4.697 4.556 -0.000 0.000 0.362 116 H C -0.729 174.668 175.328 0.116 0.000 1.233 116 H CA -1.019 55.097 56.048 0.113 0.000 1.124 116 H CB 1.396 31.241 29.762 0.138 0.000 1.850 116 H HN 0.136 nan 8.280 nan 0.000 0.549 117 E N 2.368 122.736 120.200 0.279 0.000 2.180 117 E HA 0.440 4.790 4.350 -0.000 0.000 0.283 117 E C -0.478 176.250 176.600 0.215 0.000 1.061 117 E CA -0.276 56.228 56.400 0.172 0.000 0.861 117 E CB 0.900 30.666 29.700 0.110 0.000 1.056 117 E HN 0.215 nan 8.360 nan 0.000 0.407 118 L N 2.831 124.148 121.223 0.157 0.000 2.386 118 L HA 0.399 4.739 4.340 -0.000 0.000 0.271 118 L C -0.392 176.535 176.870 0.096 0.000 0.993 118 L CA -0.935 53.999 54.840 0.155 0.000 0.819 118 L CB 2.350 44.496 42.059 0.145 0.000 1.294 118 L HN 0.525 nan 8.230 nan 0.000 0.414 119 T N 4.263 118.875 114.554 0.097 0.000 2.874 119 T HA 0.509 4.859 4.350 -0.000 0.000 0.321 119 T C -0.159 174.589 174.700 0.081 0.000 1.075 119 T CA -0.307 61.829 62.100 0.060 0.000 0.966 119 T CB 0.207 69.104 68.868 0.048 0.000 1.001 119 T HN 0.248 nan 8.240 nan 0.000 0.476 120 L N 4.332 125.604 121.223 0.082 0.000 2.295 120 L HA 0.606 4.946 4.340 -0.000 0.000 0.285 120 L C -0.190 176.814 176.870 0.222 0.000 1.035 120 L CA -0.854 54.087 54.840 0.167 0.000 0.806 120 L CB 1.355 43.577 42.059 0.272 0.000 1.214 120 L HN 0.486 nan 8.230 nan 0.000 0.426 121 I N 3.215 123.926 120.570 0.234 0.000 2.382 121 I HA 0.675 4.845 4.170 -0.000 0.000 0.286 121 I C -0.014 176.249 176.117 0.244 0.000 1.002 121 I CA -0.128 61.319 61.300 0.245 0.000 1.135 121 I CB 1.633 39.709 38.000 0.127 0.000 1.288 121 I HN 0.716 nan 8.210 nan 0.000 0.448 122 A N 4.548 127.569 122.820 0.335 0.000 2.567 122 A HA 0.498 4.818 4.320 -0.000 0.000 0.289 122 A C -0.198 177.376 177.584 -0.017 0.000 1.177 122 A CA -0.541 51.478 52.037 -0.030 0.000 0.694 122 A CB 1.324 19.999 19.000 -0.543 0.000 1.292 122 A HN 0.605 nan 8.150 nan 0.000 0.425 123 D N -0.255 120.065 120.400 -0.134 0.000 2.333 123 D HA 0.169 4.809 4.640 -0.000 0.000 0.208 123 D C -0.594 175.578 176.300 -0.212 0.000 0.984 123 D CA 1.450 55.378 54.000 -0.119 0.000 0.873 123 D CB 0.493 41.234 40.800 -0.099 0.000 0.935 123 D HN 0.543 nan 8.370 nan 0.000 0.521 124 D N -1.558 118.631 120.400 -0.352 0.000 2.720 124 D HA 0.276 4.916 4.640 -0.000 0.000 0.239 124 D C -1.759 174.220 176.300 -0.535 0.000 1.218 124 D CA -0.529 53.313 54.000 -0.263 0.000 0.748 124 D CB 0.931 41.569 40.800 -0.269 0.000 1.387 124 D HN -0.307 nan 8.370 nan 0.000 0.438 125 F N 0.361 120.302 119.950 -0.016 0.000 2.629 125 F HA 0.642 5.169 4.527 -0.000 0.000 0.316 125 F C 0.455 176.259 175.800 0.006 0.000 1.081 125 F CA -0.788 57.214 58.000 0.005 0.000 0.954 125 F CB 1.897 40.898 39.000 0.003 0.000 1.337 125 F HN 0.254 nan 8.300 nan 0.000 0.474 126 S N -0.922 114.900 115.700 0.204 0.000 2.681 126 S HA 0.420 4.890 4.470 -0.000 0.000 0.299 126 S C 0.609 175.276 174.600 0.111 0.000 1.113 126 S CA -0.715 57.557 58.200 0.120 0.000 1.013 126 S CB 1.883 65.131 63.200 0.080 0.000 1.076 126 S HN 0.730 nan 8.310 nan 0.000 0.534 127 E N 1.412 121.654 120.200 0.071 0.000 2.035 127 E HA -0.185 4.165 4.350 -0.000 0.000 0.204 127 E C 2.195 178.824 176.600 0.049 0.000 1.025 127 E CA 1.574 58.004 56.400 0.049 0.000 0.835 127 E CB -0.974 28.747 29.700 0.034 0.000 0.764 127 E HN 0.902 nan 8.360 nan 0.000 0.457 128 G N 0.938 109.766 108.800 0.047 0.000 2.556 128 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.220 128 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.220 128 G C 1.639 176.572 174.900 0.055 0.000 1.156 128 G CA 1.557 46.683 45.100 0.043 0.000 0.766 128 G HN 0.414 nan 8.290 nan 0.000 0.583 129 A N 0.560 123.432 122.820 0.087 0.000 1.858 129 A HA -0.032 4.287 4.320 -0.000 0.000 0.216 129 A C 2.458 180.098 177.584 0.094 0.000 1.190 129 A CA 1.881 53.992 52.037 0.124 0.000 0.617 129 A CB -0.468 18.663 19.000 0.219 0.000 0.827 129 A HN 0.391 nan 8.150 nan 0.000 0.443 130 R N -0.451 120.088 120.500 0.064 0.000 2.088 130 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 130 R C 2.262 178.555 176.300 -0.012 0.000 1.136 130 R CA 1.715 57.800 56.100 -0.024 0.000 0.926 130 R CB -0.527 29.741 30.300 -0.053 0.000 0.837 130 R HN 0.690 nan 8.270 nan 0.000 0.429 131 E N 0.753 120.954 120.200 0.002 0.000 2.068 131 E HA -0.295 4.055 4.350 -0.000 0.000 0.207 131 E C 2.005 178.608 176.600 0.006 0.000 1.032 131 E CA 1.844 58.245 56.400 0.002 0.000 0.839 131 E CB -0.134 29.571 29.700 0.008 0.000 0.758 131 E HN 0.299 nan 8.360 nan 0.000 0.457 132 K N 0.321 120.731 120.400 0.017 0.000 2.044 132 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 132 K C 2.232 178.844 176.600 0.019 0.000 1.049 132 K CA 1.510 57.808 56.287 0.019 0.000 0.927 132 K CB -0.256 32.260 32.500 0.027 0.000 0.713 132 K HN 0.016 nan 8.250 nan 0.000 0.443 133 V N 1.849 121.777 119.914 0.023 0.000 2.490 133 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 133 V C 1.923 178.022 176.094 0.007 0.000 1.061 133 V CA 1.730 64.044 62.300 0.023 0.000 1.064 133 V CB -0.438 31.396 31.823 0.019 0.000 0.670 133 V HN 0.342 nan 8.190 nan 0.000 0.461 134 E N 0.424 120.618 120.200 -0.009 0.000 2.051 134 E HA -0.050 4.300 4.350 -0.000 0.000 0.189 134 E C 2.334 178.933 176.600 -0.003 0.000 0.979 134 E CA 0.943 57.335 56.400 -0.014 0.000 0.803 134 E CB -0.492 29.193 29.700 -0.026 0.000 0.761 134 E HN 0.598 nan 8.360 nan 0.000 0.451 135 G N 1.099 109.899 108.800 -0.000 0.000 2.527 135 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 135 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 135 G C 1.182 176.085 174.900 0.005 0.000 1.117 135 G CA 0.764 45.865 45.100 0.001 0.000 0.759 135 G HN 0.290 nan 8.290 nan 0.000 0.556 136 A N -0.332 122.495 122.820 0.012 0.000 2.610 136 A HA 0.570 4.889 4.320 -0.000 0.000 0.286 136 A C 1.466 179.068 177.584 0.030 0.000 1.306 136 A CA 0.734 52.782 52.037 0.019 0.000 0.942 136 A CB -0.403 18.611 19.000 0.024 0.000 1.112 136 A HN 1.495 nan 8.150 nan 0.000 0.527 137 G N -0.781 108.031 108.800 0.020 0.000 2.324 137 G HA2 0.141 4.101 3.960 -0.000 0.000 0.292 137 G HA3 0.141 4.101 3.960 -0.000 0.000 0.292 137 G C 0.448 175.365 174.900 0.027 0.000 1.079 137 G CA 0.420 45.531 45.100 0.019 0.000 1.026 137 G HN 1.488 nan 8.290 nan 0.000 0.506 138 G N -1.163 107.649 108.800 0.020 0.000 2.730 138 G HA2 1.008 4.967 3.960 -0.000 0.000 0.289 138 G HA3 1.008 4.967 3.960 -0.000 0.000 0.289 138 G C -0.240 174.656 174.900 -0.008 0.000 1.341 138 G CA 0.366 45.480 45.100 0.023 0.000 0.932 138 G HN 1.713 nan 8.290 nan 0.000 0.481 139 S N -1.835 113.855 115.700 -0.017 0.000 2.569 139 S HA 0.739 5.209 4.470 -0.000 0.000 0.280 139 S C -1.459 173.081 174.600 -0.101 0.000 1.111 139 S CA -0.769 57.397 58.200 -0.057 0.000 0.887 139 S CB 2.123 65.297 63.200 -0.043 0.000 1.095 139 S HN 0.804 nan 8.310 nan 0.000 0.476 140 V N 1.854 121.649 119.914 -0.199 0.000 2.407 140 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 140 V C -0.635 175.253 176.094 -0.343 0.000 1.018 140 V CA -0.422 61.637 62.300 -0.401 0.000 0.842 140 V CB 1.331 32.697 31.823 -0.763 0.000 0.996 140 V HN 0.983 nan 8.190 nan 0.000 0.426 141 E N 3.942 124.028 120.200 -0.191 0.000 2.156 141 E HA 0.421 4.771 4.350 -0.000 0.000 0.279 141 E C -1.028 175.592 176.600 0.033 0.000 0.965 141 E CA -0.829 55.531 56.400 -0.068 0.000 0.789 141 E CB 2.185 31.886 29.700 0.001 0.000 1.098 141 E HN 0.361 nan 8.360 nan 0.000 0.397 142 L N 3.079 124.324 121.223 0.036 0.000 2.305 142 L HA 0.189 4.529 4.340 -0.000 0.000 0.281 142 L C 0.148 177.076 176.870 0.097 0.000 1.085 142 L CA 0.292 55.215 54.840 0.140 0.000 0.813 142 L CB 1.272 43.381 42.059 0.083 0.000 1.157 142 L HN 0.500 nan 8.230 nan 0.000 0.436 143 T N 2.940 117.559 114.554 0.109 0.000 2.734 143 T HA 0.003 4.353 4.350 -0.000 0.000 0.314 143 T C 0.986 175.705 174.700 0.032 0.000 1.057 143 T CA -0.278 61.858 62.100 0.060 0.000 1.047 143 T CB 0.324 69.220 68.868 0.047 0.000 0.991 143 T HN 0.584 nan 8.240 nan 0.000 0.540 144 D N 0.310 120.724 120.400 0.023 0.000 2.178 144 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 144 D C 2.065 178.369 176.300 0.006 0.000 0.980 144 D CA 0.713 54.721 54.000 0.014 0.000 0.842 144 D CB 0.007 40.815 40.800 0.014 0.000 0.948 144 D HN 0.334 nan 8.370 nan 0.000 0.472 145 L N 0.928 122.154 121.223 0.005 0.000 2.093 145 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 145 L C 2.322 179.169 176.870 -0.037 0.000 1.085 145 L CA 1.285 56.120 54.840 -0.009 0.000 0.755 145 L CB -0.427 41.632 42.059 -0.001 0.000 0.904 145 L HN 0.004 nan 8.230 nan 0.000 0.435 146 G N -0.684 108.099 108.800 -0.028 0.000 2.527 146 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 146 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 146 G C 0.917 175.804 174.900 -0.022 0.000 1.117 146 G CA 0.203 45.283 45.100 -0.033 0.000 0.759 146 G HN 0.521 nan 8.290 nan 0.000 0.556 147 E N 0.646 120.838 120.200 -0.013 0.000 2.441 147 E HA 0.048 4.397 4.350 -0.000 0.000 0.210 147 E C -0.003 176.587 176.600 -0.016 0.000 1.306 147 E CA 0.086 56.481 56.400 -0.009 0.000 1.307 147 E CB -0.052 29.647 29.700 -0.002 0.000 1.297 147 E HN 0.571 nan 8.360 nan 0.000 0.440 148 E N 1.211 121.393 120.200 -0.030 0.000 3.582 148 E HA 0.173 4.523 4.350 -0.000 0.000 0.217 148 E C -0.263 176.318 176.600 -0.030 0.000 1.092 148 E CA -0.169 56.213 56.400 -0.030 0.000 1.365 148 E CB 0.639 30.313 29.700 -0.045 0.000 1.278 148 E HN -0.006 nan 8.360 nan 0.000 0.439 149 R N 1.988 122.477 120.500 -0.018 0.000 2.724 149 R HA 0.313 4.653 4.340 -0.000 0.000 0.284 149 R C -0.487 175.810 176.300 -0.005 0.000 1.481 149 R CA -0.002 56.091 56.100 -0.012 0.000 1.652 149 R CB 0.810 31.105 30.300 -0.008 0.000 1.175 149 R HN 0.291 nan 8.270 nan 0.000 0.613 150 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 150 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481