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 1vq5_1_L 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 0.000 174.693 174.700 -0.012 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 S N 1.539 117.232 115.700 -0.012 0.000 2.693 2 S HA 0.511 4.981 4.470 -0.000 0.000 0.276 2 S C 1.360 175.948 174.600 -0.020 0.000 1.192 2 S CA -0.807 57.385 58.200 -0.013 0.000 0.994 2 S CB 1.703 64.898 63.200 -0.009 0.000 1.012 2 S HN 0.829 nan 8.310 nan 0.000 0.550 3 K N 0.951 121.339 120.400 -0.020 0.000 2.002 3 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 3 K C 2.141 178.715 176.600 -0.044 0.000 1.048 3 K CA 1.436 57.706 56.287 -0.029 0.000 0.930 3 K CB -0.364 32.124 32.500 -0.019 0.000 0.714 3 K HN 0.681 nan 8.250 nan 0.000 0.438 4 K N 0.759 121.142 120.400 -0.028 0.000 2.044 4 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 4 K C 2.071 178.643 176.600 -0.047 0.000 1.049 4 K CA 1.925 58.196 56.287 -0.027 0.000 0.927 4 K CB -0.101 32.401 32.500 0.003 0.000 0.713 4 K HN -0.072 nan 8.250 nan 0.000 0.443 5 K N 0.984 121.364 120.400 -0.032 0.000 2.360 5 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 5 K C 1.308 177.879 176.600 -0.049 0.000 1.046 5 K CA 1.296 57.565 56.287 -0.030 0.000 0.945 5 K CB 0.082 32.571 32.500 -0.018 0.000 0.750 5 K HN 0.096 nan 8.250 nan 0.000 0.464 6 R N -0.446 120.013 120.500 -0.067 0.000 2.359 6 R HA 0.110 4.450 4.340 -0.000 0.000 0.231 6 R C 1.103 177.327 176.300 -0.127 0.000 0.913 6 R CA -0.040 56.015 56.100 -0.075 0.000 1.075 6 R CB 0.362 30.628 30.300 -0.056 0.000 1.087 6 R HN 0.175 nan 8.270 nan 0.000 0.515 7 Q N 0.471 120.139 119.800 -0.219 0.000 2.245 7 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 7 Q C 0.387 176.198 176.000 -0.316 0.000 0.955 7 Q CA 0.705 56.241 55.803 -0.445 0.000 0.870 7 Q CB 0.126 28.235 28.738 -1.047 0.000 0.945 7 Q HN 0.059 nan 8.270 nan 0.000 0.461 8 R N 0.805 121.226 120.500 -0.133 0.000 2.457 8 R HA 0.137 4.477 4.340 -0.000 0.000 0.335 8 R C 0.835 177.131 176.300 -0.007 0.000 1.003 8 R CA 0.997 57.093 56.100 -0.007 0.000 1.003 8 R CB -0.439 29.868 30.300 0.012 0.000 0.950 8 R HN 0.492 nan 8.270 nan 0.000 0.428 9 G N 1.026 109.841 108.800 0.025 0.000 2.255 9 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.196 9 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.196 9 G C 0.719 175.630 174.900 0.017 0.000 0.998 9 G CA 0.214 45.324 45.100 0.016 0.000 0.656 9 G HN 0.562 nan 8.290 nan 0.000 0.490 10 S N 0.294 116.004 115.700 0.017 0.000 2.558 10 S HA 0.256 4.726 4.470 -0.000 0.000 0.217 10 S C 1.591 176.238 174.600 0.079 0.000 0.975 10 S CA 1.355 59.570 58.200 0.026 0.000 0.912 10 S CB 0.308 63.497 63.200 -0.019 0.000 0.776 10 S HN 1.446 nan 8.310 nan 0.000 0.526 11 R N 0.428 120.999 120.500 0.119 0.000 1.200 11 R HA -0.289 4.051 4.340 -0.000 0.000 0.019 11 R C 1.273 177.658 176.300 0.142 0.000 0.961 11 R CA 2.723 58.884 56.100 0.102 0.000 1.980 11 R CB -2.644 27.679 30.300 0.038 0.000 0.141 11 R HN 0.653 nan 8.270 nan 0.000 0.730 12 T N -2.164 112.470 114.554 0.133 0.000 3.107 12 T HA 0.154 4.504 4.350 -0.000 0.000 0.249 12 T C 0.397 175.218 174.700 0.202 0.000 1.096 12 T CA 0.630 62.807 62.100 0.129 0.000 1.012 12 T CB -0.358 68.565 68.868 0.091 0.000 0.977 12 T HN 0.631 nan 8.240 nan 0.000 0.527 13 H N 1.296 120.377 119.070 0.018 0.000 2.557 13 H HA -0.211 4.344 4.556 -0.000 0.000 0.319 13 H C 1.544 176.884 175.328 0.021 0.000 1.102 13 H CA 0.354 56.412 56.048 0.017 0.000 1.126 13 H CB -1.590 28.183 29.762 0.018 0.000 1.498 13 H HN 0.803 nan 8.280 nan 0.000 0.411 14 G N -1.184 107.675 108.800 0.099 0.000 2.168 14 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 14 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 14 G C 1.199 176.144 174.900 0.075 0.000 0.977 14 G CA 0.574 45.714 45.100 0.067 0.000 0.659 14 G HN 0.804 nan 8.290 nan 0.000 0.533 15 G N -0.595 108.257 108.800 0.086 0.000 2.712 15 G HA2 0.519 4.479 3.960 -0.000 0.000 0.212 15 G HA3 0.519 4.479 3.960 -0.000 0.000 0.212 15 G C 1.586 176.522 174.900 0.059 0.000 1.142 15 G CA 1.598 46.744 45.100 0.077 0.000 0.789 15 G HN 2.085 nan 8.290 nan 0.000 0.535 16 G N -0.299 108.534 108.800 0.055 0.000 2.503 16 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.235 16 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.235 16 G C 0.377 175.307 174.900 0.049 0.000 1.179 16 G CA 0.277 45.406 45.100 0.047 0.000 0.944 16 G HN 1.163 nan 8.290 nan 0.000 0.580 17 S N 0.929 116.655 115.700 0.043 0.000 2.552 17 S HA 0.231 4.701 4.470 -0.000 0.000 0.289 17 S C 1.729 176.373 174.600 0.073 0.000 1.304 17 S CA 0.917 59.158 58.200 0.069 0.000 1.063 17 S CB 0.318 63.545 63.200 0.045 0.000 0.848 17 S HN 1.696 nan 8.310 nan 0.000 0.499 18 H N 4.176 123.230 119.070 -0.027 0.000 2.568 18 H HA 0.112 4.668 4.556 -0.000 0.000 0.281 18 H C 0.791 176.084 175.328 -0.059 0.000 1.028 18 H CA 1.006 57.031 56.048 -0.039 0.000 1.199 18 H CB -0.108 29.637 29.762 -0.027 0.000 1.352 18 H HN 0.678 nan 8.280 nan 0.000 0.605 19 K N 0.075 120.267 120.400 -0.347 0.000 2.404 19 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 19 K C 1.089 177.529 176.600 -0.267 0.000 1.023 19 K CA -0.067 55.988 56.287 -0.387 0.000 1.094 19 K CB 0.465 32.821 32.500 -0.240 0.000 0.841 19 K HN 0.250 nan 8.250 nan 0.000 0.523 20 N N 1.499 120.046 118.700 -0.256 0.000 2.178 20 N HA -0.049 4.691 4.740 -0.000 0.000 0.189 20 N C 0.412 175.506 175.510 -0.693 0.000 1.048 20 N CA 0.861 53.654 53.050 -0.428 0.000 0.855 20 N CB -0.059 38.238 38.487 -0.317 0.000 1.028 20 N HN 0.010 nan 8.380 nan 0.000 0.441 21 R N 2.032 122.272 120.500 -0.435 0.000 2.853 21 R HA 0.132 4.472 4.340 -0.000 0.000 0.238 21 R C 0.713 176.917 176.300 -0.160 0.000 1.538 21 R CA 0.231 56.170 56.100 -0.268 0.000 1.166 21 R CB 0.291 30.540 30.300 -0.084 0.000 1.201 21 R HN 0.245 nan 8.270 nan 0.000 0.606 22 R N -0.071 120.337 120.500 -0.153 0.000 2.328 22 R HA 0.368 4.708 4.340 -0.000 0.000 0.114 22 R C 1.084 177.377 176.300 -0.010 0.000 1.543 22 R CA -0.328 55.725 56.100 -0.078 0.000 1.352 22 R CB -0.125 30.119 30.300 -0.093 0.000 1.142 22 R HN 0.443 nan 8.270 nan 0.000 0.443 23 G N -0.589 108.215 108.800 0.006 0.000 2.574 23 G HA2 0.348 4.308 3.960 -0.000 0.000 0.248 23 G HA3 0.348 4.308 3.960 -0.000 0.000 0.248 23 G C 0.525 175.462 174.900 0.062 0.000 1.422 23 G CA 0.181 45.298 45.100 0.028 0.000 1.051 23 G HN 0.472 nan 8.290 nan 0.000 0.560 24 A N -0.892 121.959 122.820 0.050 0.000 2.178 24 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 24 A C 2.387 180.015 177.584 0.072 0.000 1.157 24 A CA 1.937 54.009 52.037 0.059 0.000 0.689 24 A CB -0.815 18.212 19.000 0.044 0.000 0.787 24 A HN 0.941 nan 8.150 nan 0.000 0.465 25 G N -1.296 107.546 108.800 0.069 0.000 2.432 25 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 25 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 25 G C 1.432 176.402 174.900 0.117 0.000 1.135 25 G CA 1.217 46.357 45.100 0.068 0.000 0.767 25 G HN 0.712 nan 8.290 nan 0.000 0.550 26 H N 0.861 119.937 119.070 0.009 0.000 2.521 26 H HA 0.128 4.684 4.556 -0.000 0.000 0.286 26 H C 2.216 177.560 175.328 0.027 0.000 1.034 26 H CA 0.811 56.866 56.048 0.011 0.000 1.278 26 H CB 0.118 29.882 29.762 0.002 0.000 1.386 26 H HN 0.332 nan 8.280 nan 0.000 0.567 27 R N -1.159 119.356 120.500 0.024 0.000 2.432 27 R HA 0.240 4.580 4.340 -0.000 0.000 0.260 27 R C 0.859 177.188 176.300 0.048 0.000 0.935 27 R CA 0.404 56.487 56.100 -0.028 0.000 1.080 27 R CB 0.647 30.945 30.300 -0.004 0.000 1.155 27 R HN 0.314 nan 8.270 nan 0.000 0.531 28 G N 1.238 110.093 108.800 0.092 0.000 2.221 28 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.265 28 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.265 28 G C 0.359 175.403 174.900 0.240 0.000 1.041 28 G CA 0.175 45.388 45.100 0.189 0.000 0.807 28 G HN 0.774 nan 8.290 nan 0.000 0.502 29 G N -1.968 106.908 108.800 0.127 0.000 2.592 29 G HA2 0.342 4.302 3.960 -0.000 0.000 0.685 29 G HA3 0.342 4.302 3.960 -0.000 0.000 0.685 29 G C -0.411 174.529 174.900 0.067 0.000 1.278 29 G CA 0.067 45.230 45.100 0.105 0.000 0.822 29 G HN 0.940 nan 8.290 nan 0.000 0.652 30 R N 0.913 121.443 120.500 0.050 0.000 2.522 30 R HA 0.500 4.840 4.340 -0.000 0.000 0.284 30 R C 1.765 178.083 176.300 0.030 0.000 1.032 30 R CA 2.458 58.579 56.100 0.035 0.000 1.049 30 R CB 0.329 30.646 30.300 0.029 0.000 0.956 30 R HN 2.480 nan 8.270 nan 0.000 0.422 31 G N 3.164 111.979 108.800 0.026 0.000 2.622 31 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.307 31 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.307 31 G C -0.012 174.906 174.900 0.031 0.000 1.226 31 G CA 0.472 45.587 45.100 0.025 0.000 0.997 31 G HN 0.681 nan 8.290 nan 0.000 0.551 32 D N 2.445 122.863 120.400 0.031 0.000 2.352 32 D HA 0.461 5.101 4.640 -0.000 0.000 0.236 32 D C 1.324 177.604 176.300 -0.033 0.000 1.148 32 D CA 0.823 54.842 54.000 0.032 0.000 0.844 32 D CB -0.366 40.465 40.800 0.052 0.000 0.933 32 D HN 0.826 nan 8.370 nan 0.000 0.507 33 A N -0.342 122.471 122.820 -0.013 0.000 2.531 33 A HA 0.402 4.722 4.320 -0.000 0.000 0.236 33 A C 1.627 179.149 177.584 -0.104 0.000 1.062 33 A CA 0.731 52.759 52.037 -0.015 0.000 0.760 33 A CB 0.120 19.149 19.000 0.049 0.000 0.995 33 A HN 0.388 nan 8.150 nan 0.000 0.501 34 G N 1.816 110.542 108.800 -0.123 0.000 2.184 34 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 34 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 34 G C 0.779 175.463 174.900 -0.359 0.000 0.975 34 G CA 0.953 45.850 45.100 -0.337 0.000 0.642 34 G HN 1.591 nan 8.290 nan 0.000 0.536 35 R N 1.007 121.296 120.500 -0.352 0.000 2.377 35 R HA 0.133 4.473 4.340 -0.000 0.000 0.207 35 R C 1.373 177.475 176.300 -0.330 0.000 1.075 35 R CA 1.870 57.602 56.100 -0.614 0.000 1.035 35 R CB -0.295 29.439 30.300 -0.942 0.000 0.857 35 R HN 0.484 nan 8.270 nan 0.000 0.475 36 D N -1.857 118.446 120.400 -0.162 0.000 2.520 36 D HA 0.116 4.756 4.640 -0.000 0.000 0.223 36 D C 0.550 176.833 176.300 -0.028 0.000 1.186 36 D CA -0.219 53.740 54.000 -0.068 0.000 0.821 36 D CB 0.328 41.087 40.800 -0.068 0.000 1.072 36 D HN 0.025 nan 8.370 nan 0.000 0.518 37 K N 0.407 120.805 120.400 -0.003 0.000 4.450 37 K HA 0.111 4.431 4.320 -0.000 0.000 0.247 37 K C 1.807 178.520 176.600 0.189 0.000 1.242 37 K CA 0.094 56.433 56.287 0.087 0.000 1.820 37 K CB -0.555 32.057 32.500 0.187 0.000 2.701 37 K HN 0.093 nan 8.250 nan 0.000 0.569 38 H N 1.304 120.443 119.070 0.115 0.000 2.546 38 H HA 0.139 4.694 4.556 -0.000 0.000 0.277 38 H C -0.259 175.187 175.328 0.196 0.000 1.004 38 H CA 0.784 56.926 56.048 0.155 0.000 1.231 38 H CB 0.180 30.000 29.762 0.098 0.000 1.382 38 H HN 0.327 nan 8.280 nan 0.000 0.580 39 E N 0.579 120.706 120.200 -0.121 0.000 3.858 39 E HA 0.118 4.468 4.350 -0.000 0.000 0.208 39 E C 0.127 176.701 176.600 -0.044 0.000 1.041 39 E CA -0.444 55.927 56.400 -0.047 0.000 1.368 39 E CB 0.003 29.628 29.700 -0.125 0.000 1.176 39 E HN 0.405 nan 8.360 nan 0.000 0.448 40 F N -0.473 119.392 119.950 -0.142 0.000 2.325 40 F HA 0.036 4.562 4.527 -0.000 0.000 0.299 40 F C 1.044 176.854 175.800 0.016 0.000 1.090 40 F CA 0.153 58.066 58.000 -0.146 0.000 1.392 40 F CB -0.431 38.437 39.000 -0.219 0.000 1.053 40 F HN 0.027 nan 8.300 nan 0.000 0.521 41 H N 2.693 121.109 119.070 -1.089 0.000 3.115 41 H HA -0.077 4.479 4.556 -0.000 0.000 0.324 41 H C 0.410 175.599 175.328 -0.231 0.000 1.007 41 H CA 0.989 56.586 56.048 -0.753 0.000 1.385 41 H CB -0.366 29.013 29.762 -0.638 0.000 1.351 41 H HN 0.502 nan 8.280 nan 0.000 0.592 42 N N 1.063 119.734 118.700 -0.047 0.000 2.735 42 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 42 N C -0.987 174.432 175.510 -0.151 0.000 1.083 42 N CA 0.234 53.239 53.050 -0.076 0.000 0.703 42 N CB -1.066 37.351 38.487 -0.117 0.000 1.005 42 N HN 0.616 nan 8.380 nan 0.000 0.550 43 H N 0.122 119.182 119.070 -0.017 0.000 2.538 43 H HA 0.257 4.813 4.556 -0.000 0.000 0.353 43 H C -0.302 175.036 175.328 0.017 0.000 1.109 43 H CA -0.727 55.320 56.048 -0.002 0.000 1.192 43 H CB 1.000 30.765 29.762 0.004 0.000 1.555 43 H HN 0.032 nan 8.280 nan 0.000 0.518 44 E N 4.475 124.748 120.200 0.122 0.000 2.452 44 E HA 0.020 4.370 4.350 -0.000 0.000 0.261 44 E C -1.982 174.677 176.600 0.098 0.000 0.987 44 E CA -1.222 55.227 56.400 0.081 0.000 0.926 44 E CB 0.306 30.039 29.700 0.055 0.000 0.934 44 E HN 0.478 nan 8.360 nan 0.000 0.452 45 P HA 0.009 nan 4.420 nan 0.000 0.269 45 P C 0.050 177.375 177.300 0.041 0.000 1.217 45 P CA 0.049 63.186 63.100 0.060 0.000 0.783 45 P CB 0.664 32.392 31.700 0.046 0.000 0.898 46 L N 0.585 121.822 121.223 0.025 0.000 2.464 46 L HA 0.573 4.913 4.340 -0.000 0.000 0.264 46 L C 1.256 178.134 176.870 0.012 0.000 1.199 46 L CA 0.554 55.401 54.840 0.012 0.000 0.818 46 L CB -0.224 41.834 42.059 -0.003 0.000 1.102 46 L HN 0.816 nan 8.230 nan 0.000 0.473 47 G N 0.890 109.697 108.800 0.011 0.000 2.362 47 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.656 47 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.656 47 G C -1.571 173.339 174.900 0.017 0.000 1.376 47 G CA -0.962 44.145 45.100 0.012 0.000 0.971 47 G HN 0.446 nan 8.290 nan 0.000 0.636 48 K N -0.193 120.218 120.400 0.018 0.000 2.130 48 K HA 0.736 5.056 4.320 -0.000 0.000 0.268 48 K C -0.401 176.217 176.600 0.031 0.000 0.983 48 K CA -0.589 55.713 56.287 0.025 0.000 0.893 48 K CB 1.846 34.362 32.500 0.026 0.000 1.066 48 K HN 0.505 nan 8.250 nan 0.000 0.450 49 S N 1.120 116.843 115.700 0.038 0.000 2.677 49 S HA 0.599 5.069 4.470 -0.000 0.000 0.283 49 S C -0.272 174.369 174.600 0.069 0.000 1.159 49 S CA 0.300 58.527 58.200 0.046 0.000 1.001 49 S CB 0.914 64.134 63.200 0.034 0.000 1.032 49 S HN 0.959 nan 8.310 nan 0.000 0.487 50 G N 3.680 112.544 108.800 0.106 0.000 2.601 50 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.252 50 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.252 50 G C -0.531 174.539 174.900 0.284 0.000 1.294 50 G CA 0.479 45.698 45.100 0.198 0.000 0.912 50 G HN 1.868 nan 8.290 nan 0.000 0.574 51 F N -2.287 117.664 119.950 0.002 0.000 2.711 51 F HA 0.879 5.406 4.527 -0.000 0.000 0.313 51 F C -0.699 175.102 175.800 0.001 0.000 1.141 51 F CA -1.406 56.595 58.000 0.001 0.000 0.941 51 F CB 1.342 40.343 39.000 0.002 0.000 1.349 51 F HN 0.611 nan 8.300 nan 0.000 0.464 52 K N 1.424 121.665 120.400 -0.266 0.000 2.318 52 K HA 0.564 4.884 4.320 -0.000 0.000 0.249 52 K C -1.168 175.311 176.600 -0.202 0.000 0.942 52 K CA -1.065 55.008 56.287 -0.357 0.000 0.808 52 K CB 2.697 35.109 32.500 -0.146 0.000 1.189 52 K HN 0.607 nan 8.250 nan 0.000 0.428 53 R N 1.912 122.284 120.500 -0.213 0.000 2.486 53 R HA 0.305 4.645 4.340 -0.000 0.000 0.286 53 R C -2.253 174.036 176.300 -0.019 0.000 0.999 53 R CA -1.942 54.140 56.100 -0.031 0.000 0.993 53 R CB 0.472 30.758 30.300 -0.024 0.000 1.084 53 R HN 0.415 nan 8.270 nan 0.000 0.487 54 P HA -0.107 nan 4.420 nan 0.000 0.264 54 P C -0.129 177.166 177.300 -0.008 0.000 1.183 54 P CA 0.374 63.479 63.100 0.007 0.000 0.763 54 P CB 0.622 32.334 31.700 0.020 0.000 0.807 55 Q N 2.485 122.276 119.800 -0.015 0.000 2.173 55 Q HA -0.223 4.117 4.340 -0.000 0.000 0.208 55 Q C 1.591 177.581 176.000 -0.017 0.000 0.989 55 Q CA 1.982 57.773 55.803 -0.021 0.000 0.872 55 Q CB -0.286 28.440 28.738 -0.020 0.000 0.909 55 Q HN 0.632 nan 8.270 nan 0.000 0.420 56 K N -0.321 120.074 120.400 -0.008 0.000 2.505 56 K HA 0.085 4.405 4.320 -0.000 0.000 0.192 56 K C 0.944 177.544 176.600 -0.000 0.000 1.025 56 K CA 0.353 56.637 56.287 -0.005 0.000 1.086 56 K CB 0.577 33.077 32.500 -0.002 0.000 0.840 56 K HN -0.038 nan 8.250 nan 0.000 0.514 57 V N 0.708 120.622 119.914 0.001 0.000 3.528 57 V HA 0.051 4.170 4.120 -0.000 0.000 0.294 57 V C 0.309 176.405 176.094 0.003 0.000 1.404 57 V CA -0.071 62.234 62.300 0.009 0.000 1.065 57 V CB -0.044 31.791 31.823 0.019 0.000 0.904 57 V HN 0.304 nan 8.190 nan 0.000 0.435 58 Q N 0.885 120.678 119.800 -0.012 0.000 2.259 58 Q HA 0.460 4.800 4.340 -0.000 0.000 0.249 58 Q C -0.497 175.485 176.000 -0.031 0.000 0.914 58 Q CA 0.045 55.834 55.803 -0.024 0.000 0.904 58 Q CB 1.641 30.355 28.738 -0.040 0.000 1.213 58 Q HN 0.480 nan 8.270 nan 0.000 0.428 59 E N 1.504 121.682 120.200 -0.038 0.000 2.171 59 E HA 0.175 4.525 4.350 -0.000 0.000 0.271 59 E C -1.212 175.306 176.600 -0.136 0.000 0.916 59 E CA -0.431 55.926 56.400 -0.072 0.000 0.774 59 E CB 1.688 31.372 29.700 -0.027 0.000 1.128 59 E HN 0.393 nan 8.360 nan 0.000 0.403 60 E N 2.512 122.600 120.200 -0.186 0.000 2.114 60 E HA 0.455 4.805 4.350 -0.000 0.000 0.266 60 E C -1.403 174.985 176.600 -0.353 0.000 0.896 60 E CA -0.694 55.581 56.400 -0.208 0.000 0.750 60 E CB 0.992 30.608 29.700 -0.140 0.000 1.121 60 E HN 0.537 nan 8.360 nan 0.000 0.413 61 A N 3.472 126.040 122.820 -0.420 0.000 2.328 61 A HA 0.611 4.931 4.320 -0.000 0.000 0.284 61 A C -0.088 177.338 177.584 -0.263 0.000 1.160 61 A CA -0.217 51.475 52.037 -0.574 0.000 0.818 61 A CB 0.987 19.673 19.000 -0.523 0.000 1.087 61 A HN 0.677 nan 8.150 nan 0.000 0.504 62 A N 3.049 125.745 122.820 -0.207 0.000 2.310 62 A HA 0.585 4.905 4.320 -0.000 0.000 0.300 62 A C 0.758 178.305 177.584 -0.061 0.000 1.269 62 A CA 0.247 52.222 52.037 -0.103 0.000 0.909 62 A CB -0.481 18.473 19.000 -0.077 0.000 1.144 62 A HN 1.300 nan 8.150 nan 0.000 0.540 63 T N 0.150 114.674 114.554 -0.050 0.000 2.936 63 T HA 0.790 5.140 4.350 -0.000 0.000 0.282 63 T C -0.196 174.487 174.700 -0.029 0.000 1.003 63 T CA -0.740 61.340 62.100 -0.033 0.000 1.005 63 T CB 1.287 70.141 68.868 -0.024 0.000 1.097 63 T HN 0.998 nan 8.240 nan 0.000 0.532 64 I N 0.113 120.669 120.570 -0.024 0.000 2.752 64 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 64 I C -1.856 174.259 176.117 -0.004 0.000 1.507 64 I CA -0.775 60.516 61.300 -0.015 0.000 1.038 64 I CB 2.072 40.062 38.000 -0.017 0.000 1.390 64 I HN 0.679 nan 8.210 nan 0.000 0.435 65 D N 6.141 126.543 120.400 0.003 0.000 2.255 65 D HA 0.193 4.833 4.640 -0.000 0.000 0.249 65 D C 1.396 177.708 176.300 0.021 0.000 1.078 65 D CA -0.132 53.876 54.000 0.013 0.000 0.896 65 D CB 2.390 43.195 40.800 0.009 0.000 1.194 65 D HN 0.473 nan 8.370 nan 0.000 0.429 66 V N 2.289 122.225 119.914 0.036 0.000 2.380 66 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 66 V C 2.273 178.383 176.094 0.027 0.000 1.063 66 V CA 1.880 64.207 62.300 0.044 0.000 1.055 66 V CB -0.740 31.117 31.823 0.056 0.000 0.657 66 V HN 0.634 nan 8.190 nan 0.000 0.455 67 R N 0.609 121.119 120.500 0.017 0.000 2.154 67 R HA -0.274 4.066 4.340 -0.000 0.000 0.248 67 R C 2.385 178.688 176.300 0.006 0.000 1.155 67 R CA 2.277 58.381 56.100 0.008 0.000 0.979 67 R CB -0.402 29.900 30.300 0.004 0.000 0.869 67 R HN 0.811 nan 8.270 nan 0.000 0.452 68 E N 0.339 120.542 120.200 0.005 0.000 2.028 68 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 68 E C 2.066 178.663 176.600 -0.006 0.000 0.984 68 E CA 1.303 57.703 56.400 -0.002 0.000 0.800 68 E CB -0.068 29.630 29.700 -0.004 0.000 0.758 68 E HN 0.417 nan 8.360 nan 0.000 0.448 69 I N 1.237 121.807 120.570 -0.001 0.000 2.069 69 I HA -0.310 3.860 4.170 -0.000 0.000 0.237 69 I C 2.403 178.506 176.117 -0.023 0.000 1.053 69 I CA 1.838 63.132 61.300 -0.012 0.000 1.311 69 I CB -0.557 37.449 38.000 0.009 0.000 1.030 69 I HN 0.185 nan 8.210 nan 0.000 0.398 70 D N 0.950 121.358 120.400 0.013 0.000 2.154 70 D HA -0.262 4.378 4.640 -0.000 0.000 0.190 70 D C 2.006 178.344 176.300 0.064 0.000 1.003 70 D CA 1.743 55.782 54.000 0.065 0.000 0.849 70 D CB -0.032 40.800 40.800 0.055 0.000 0.942 70 D HN 0.348 nan 8.370 nan 0.000 0.446 71 E N -0.894 119.321 120.200 0.024 0.000 2.401 71 E HA -0.093 4.257 4.350 -0.000 0.000 0.199 71 E C 0.657 177.252 176.600 -0.009 0.000 1.023 71 E CA 0.508 56.920 56.400 0.019 0.000 0.859 71 E CB 0.049 29.753 29.700 0.005 0.000 0.780 71 E HN 0.408 nan 8.360 nan 0.000 0.523 72 N N -0.070 118.603 118.700 -0.045 0.000 2.197 72 N HA -0.002 4.738 4.740 -0.000 0.000 0.228 72 N C 1.610 177.025 175.510 -0.158 0.000 1.212 72 N CA 0.295 53.299 53.050 -0.076 0.000 0.883 72 N CB 1.124 39.580 38.487 -0.052 0.000 1.107 72 N HN 0.048 nan 8.380 nan 0.000 0.519 73 V N -0.087 119.663 119.914 -0.273 0.000 2.282 73 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 73 V C 2.647 178.410 176.094 -0.551 0.000 1.057 73 V CA 2.448 64.405 62.300 -0.571 0.000 1.032 73 V CB -1.824 29.358 31.823 -1.069 0.000 0.645 73 V HN 0.301 nan 8.190 nan 0.000 0.447 74 T N 0.469 114.790 114.554 -0.387 0.000 2.643 74 T HA -0.164 4.186 4.350 -0.000 0.000 0.264 74 T C 1.971 176.630 174.700 -0.068 0.000 1.045 74 T CA 2.044 64.053 62.100 -0.152 0.000 1.155 74 T CB -1.017 67.809 68.868 -0.070 0.000 0.863 74 T HN 0.499 nan 8.240 nan 0.000 0.420 75 L N 0.507 121.689 121.223 -0.069 0.000 2.263 75 L HA 0.076 4.416 4.340 -0.000 0.000 0.216 75 L C 1.832 178.683 176.870 -0.032 0.000 1.111 75 L CA 0.912 55.730 54.840 -0.036 0.000 0.773 75 L CB -0.954 41.084 42.059 -0.034 0.000 0.906 75 L HN 0.282 nan 8.230 nan 0.000 0.439 76 L N 0.619 121.808 121.223 -0.057 0.000 2.955 76 L HA 0.161 4.501 4.340 -0.000 0.000 0.238 76 L C 2.065 178.938 176.870 0.005 0.000 1.359 76 L CA -0.458 54.361 54.840 -0.035 0.000 1.214 76 L CB -0.224 41.799 42.059 -0.060 0.000 1.600 76 L HN 0.126 nan 8.230 nan 0.000 0.442 77 A N 0.741 123.574 122.820 0.023 0.000 1.986 77 A HA -0.181 4.138 4.320 -0.000 0.000 0.220 77 A C 2.071 179.688 177.584 0.054 0.000 1.171 77 A CA 1.605 53.677 52.037 0.058 0.000 0.640 77 A CB -0.188 18.838 19.000 0.043 0.000 0.811 77 A HN 0.527 nan 8.150 nan 0.000 0.451 78 A N -0.200 122.640 122.820 0.034 0.000 2.426 78 A HA 0.335 4.655 4.320 -0.000 0.000 0.247 78 A C -0.322 177.284 177.584 0.036 0.000 1.389 78 A CA 0.132 52.187 52.037 0.029 0.000 1.129 78 A CB -0.380 18.631 19.000 0.018 0.000 0.928 78 A HN 0.383 nan 8.150 nan 0.000 0.557 79 D N 0.077 120.511 120.400 0.057 0.000 2.990 79 D HA 0.179 4.819 4.640 -0.000 0.000 0.227 79 D C -1.460 174.904 176.300 0.106 0.000 1.249 79 D CA -0.486 53.556 54.000 0.069 0.000 0.891 79 D CB 1.231 42.066 40.800 0.060 0.000 1.647 79 D HN 0.122 nan 8.370 nan 0.000 0.530 80 D N 0.565 121.013 120.400 0.080 0.000 3.277 80 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 80 D C -0.208 176.146 176.300 0.089 0.000 1.057 80 D CA 1.013 55.054 54.000 0.068 0.000 0.751 80 D CB 0.553 41.387 40.800 0.056 0.000 1.155 80 D HN -0.063 nan 8.370 nan 0.000 0.536 81 V N 1.218 121.132 119.914 0.000 0.000 2.581 81 V HA 0.860 4.980 4.120 -0.000 0.000 0.303 81 V C 0.561 176.566 176.094 -0.147 0.000 1.041 81 V CA -0.490 61.722 62.300 -0.148 0.000 0.907 81 V CB 1.585 33.290 31.823 -0.196 0.000 0.994 81 V HN 0.761 nan 8.190 nan 0.000 0.442 82 A N 2.761 125.451 122.820 -0.216 0.000 2.566 82 A HA 0.781 5.101 4.320 -0.000 0.000 0.291 82 A C -0.123 177.371 177.584 -0.149 0.000 1.278 82 A CA -0.507 51.452 52.037 -0.131 0.000 0.711 82 A CB 0.724 19.687 19.000 -0.062 0.000 1.332 82 A HN 0.926 nan 8.150 nan 0.000 0.478 90 R N 1.704 122.333 120.500 0.214 0.000 2.507 90 R HA 0.738 5.078 4.340 -0.000 0.000 0.298 90 R C -2.426 173.943 176.300 0.116 0.000 1.087 90 R CA -0.422 55.755 56.100 0.127 0.000 0.917 90 R CB 1.880 32.225 30.300 0.076 0.000 1.173 90 R HN 0.653 nan 8.270 nan 0.000 0.472 91 V N 3.951 123.927 119.914 0.104 0.000 2.540 91 V HA 0.321 4.441 4.120 -0.000 0.000 0.302 91 V C -0.920 175.220 176.094 0.076 0.000 1.035 91 V CA -0.701 61.646 62.300 0.078 0.000 0.873 91 V CB 1.890 33.746 31.823 0.055 0.000 0.992 91 V HN 0.763 nan 8.190 nan 0.000 0.428 92 D N 5.338 125.775 120.400 0.061 0.000 2.411 92 D HA 0.158 4.798 4.640 -0.000 0.000 0.225 92 D C 1.212 177.539 176.300 0.046 0.000 1.156 92 D CA -0.042 53.994 54.000 0.060 0.000 0.874 92 D CB 1.761 42.590 40.800 0.047 0.000 1.034 92 D HN 0.414 nan 8.370 nan 0.000 0.502 93 V N 5.688 125.632 119.914 0.051 0.000 2.252 93 V HA -0.370 3.750 4.120 -0.000 0.000 0.255 93 V C 2.529 178.628 176.094 0.008 0.000 1.071 93 V CA 2.001 64.314 62.300 0.022 0.000 1.050 93 V CB -0.585 31.234 31.823 -0.006 0.000 0.654 93 V HN 0.636 nan 8.190 nan 0.000 0.448 94 R N 0.084 120.590 120.500 0.009 0.000 2.174 94 R HA -0.216 4.124 4.340 -0.000 0.000 0.253 94 R C 1.767 178.071 176.300 0.007 0.000 1.165 94 R CA 1.849 57.953 56.100 0.007 0.000 0.984 94 R CB -0.494 29.815 30.300 0.015 0.000 0.873 94 R HN 0.639 nan 8.270 nan 0.000 0.456 95 D N -0.588 119.819 120.400 0.012 0.000 2.340 95 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 95 D C 1.429 177.732 176.300 0.005 0.000 1.039 95 D CA 0.556 54.562 54.000 0.010 0.000 0.866 95 D CB 0.562 41.371 40.800 0.015 0.000 0.913 95 D HN 0.103 nan 8.370 nan 0.000 0.523 96 V N 0.190 120.105 119.914 0.003 0.000 2.690 96 V HA 0.007 4.127 4.120 -0.000 0.000 0.240 96 V C 1.123 177.213 176.094 -0.007 0.000 1.078 96 V CA 0.253 62.552 62.300 -0.002 0.000 1.102 96 V CB 0.425 32.248 31.823 -0.001 0.000 0.800 96 V HN -0.107 nan 8.190 nan 0.000 0.479 97 V N 2.289 122.197 119.914 -0.010 0.000 2.529 97 V HA 0.067 4.187 4.120 -0.000 0.000 0.292 97 V C 0.445 176.530 176.094 -0.016 0.000 1.028 97 V CA -0.051 62.239 62.300 -0.015 0.000 1.074 97 V CB 0.130 31.940 31.823 -0.021 0.000 0.958 97 V HN 0.497 nan 8.190 nan 0.000 0.481 98 E N 3.221 123.411 120.200 -0.017 0.000 2.345 98 E HA 0.300 4.650 4.350 -0.000 0.000 0.259 98 E C 0.477 177.064 176.600 -0.023 0.000 1.117 98 E CA -0.214 56.175 56.400 -0.017 0.000 0.913 98 E CB 0.398 30.088 29.700 -0.016 0.000 1.057 98 E HN 0.783 nan 8.360 nan 0.000 0.432 99 E N -1.120 119.066 120.200 -0.023 0.000 3.673 99 E HA -0.287 4.063 4.350 -0.000 0.000 0.309 99 E C 0.159 176.739 176.600 -0.034 0.000 0.819 99 E CA 0.638 57.020 56.400 -0.029 0.000 1.111 99 E CB -1.528 28.151 29.700 -0.035 0.000 1.561 99 E HN 0.502 nan 8.360 nan 0.000 0.450 100 A N 0.394 123.198 122.820 -0.027 0.000 2.346 100 A HA 0.002 4.321 4.320 -0.000 0.000 0.242 100 A C 1.055 178.628 177.584 -0.018 0.000 1.323 100 A CA 0.636 52.658 52.037 -0.025 0.000 0.940 100 A CB 0.056 19.046 19.000 -0.016 0.000 0.943 100 A HN 0.308 nan 8.150 nan 0.000 0.501 101 D N -0.421 119.966 120.400 -0.022 0.000 2.766 101 D HA -0.063 4.577 4.640 -0.000 0.000 0.284 101 D C 0.414 176.700 176.300 -0.022 0.000 1.050 101 D CA 0.590 54.580 54.000 -0.016 0.000 0.945 101 D CB -0.290 40.502 40.800 -0.013 0.000 1.272 101 D HN 0.611 nan 8.370 nan 0.000 0.482 102 D N 1.567 121.949 120.400 -0.030 0.000 2.336 102 D HA 0.127 4.767 4.640 -0.000 0.000 0.229 102 D C 0.428 176.695 176.300 -0.055 0.000 1.061 102 D CA -0.012 53.967 54.000 -0.036 0.000 0.875 102 D CB 0.336 41.115 40.800 -0.034 0.000 0.904 102 D HN -0.025 nan 8.370 nan 0.000 0.525 103 A N 0.653 123.434 122.820 -0.065 0.000 2.305 103 A HA 0.146 4.466 4.320 -0.000 0.000 0.322 103 A C 0.829 178.348 177.584 -0.108 0.000 1.187 103 A CA -0.622 51.348 52.037 -0.111 0.000 0.825 103 A CB 1.139 20.065 19.000 -0.123 0.000 1.164 103 A HN -0.117 nan 8.150 nan 0.000 0.498 104 D N 0.005 120.302 120.400 -0.172 0.000 2.351 104 D HA -0.010 4.629 4.640 -0.000 0.000 0.216 104 D C -0.424 175.891 176.300 0.025 0.000 0.968 104 D CA 1.890 55.832 54.000 -0.097 0.000 0.899 104 D CB -0.018 40.708 40.800 -0.124 0.000 0.907 104 D HN 0.616 nan 8.370 nan 0.000 0.514 105 Y N -4.160 116.122 120.300 -0.030 0.000 2.927 105 Y HA 0.292 4.842 4.550 -0.000 0.000 0.392 105 Y C -1.752 174.114 175.900 -0.057 0.000 1.159 105 Y CA -1.446 56.630 58.100 -0.040 0.000 1.220 105 Y CB 0.423 38.859 38.460 -0.040 0.000 1.506 105 Y HN -0.342 nan 8.280 nan 0.000 0.481 106 V N 2.161 122.221 119.914 0.244 0.000 2.435 106 V HA 0.636 4.756 4.120 -0.000 0.000 0.290 106 V C -0.395 175.747 176.094 0.079 0.000 1.030 106 V CA -0.813 61.544 62.300 0.095 0.000 0.881 106 V CB 1.384 33.211 31.823 0.006 0.000 0.983 106 V HN 0.769 nan 8.190 nan 0.000 0.445 107 K N 3.124 123.537 120.400 0.021 0.000 2.378 107 K HA 0.720 5.039 4.320 -0.000 0.000 0.252 107 K C -1.660 174.855 176.600 -0.141 0.000 0.931 107 K CA -0.572 55.670 56.287 -0.074 0.000 0.794 107 K CB 2.318 34.867 32.500 0.082 0.000 1.181 107 K HN 0.474 nan 8.250 nan 0.000 0.425 108 V N 5.764 125.514 119.914 -0.273 0.000 2.407 108 V HA 0.361 4.481 4.120 -0.000 0.000 0.278 108 V C -0.106 175.978 176.094 -0.017 0.000 1.037 108 V CA -0.718 61.501 62.300 -0.135 0.000 0.900 108 V CB 1.120 32.872 31.823 -0.119 0.000 0.983 108 V HN 0.687 nan 8.190 nan 0.000 0.459 109 L N 3.505 124.737 121.223 0.015 0.000 2.334 109 L HA 0.620 4.960 4.340 -0.000 0.000 0.272 109 L C 1.087 177.987 176.870 0.051 0.000 1.020 109 L CA -0.538 54.322 54.840 0.035 0.000 0.812 109 L CB 1.580 43.650 42.059 0.019 0.000 1.264 109 L HN 0.740 nan 8.230 nan 0.000 0.439 110 G N 1.491 110.323 108.800 0.054 0.000 3.717 110 G HA2 0.477 4.437 3.960 -0.000 0.000 0.258 110 G HA3 0.477 4.437 3.960 -0.000 0.000 0.258 110 G C -0.034 174.884 174.900 0.031 0.000 1.088 110 G CA -0.080 45.050 45.100 0.049 0.000 1.737 110 G HN 0.610 nan 8.290 nan 0.000 0.648 111 A N 0.475 123.310 122.820 0.025 0.000 2.304 111 A HA 0.950 5.270 4.320 -0.000 0.000 0.323 111 A C 0.801 178.392 177.584 0.012 0.000 1.195 111 A CA 0.233 52.279 52.037 0.015 0.000 0.826 111 A CB 0.815 19.822 19.000 0.011 0.000 1.184 111 A HN 2.001 nan 8.150 nan 0.000 0.496 112 G N 1.326 110.131 108.800 0.007 0.000 2.610 112 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.304 112 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.304 112 G C -0.548 174.352 174.900 -0.001 0.000 1.309 112 G CA -0.255 44.846 45.100 0.001 0.000 0.906 112 G HN 0.994 nan 8.290 nan 0.000 0.521 113 Q N -1.584 118.210 119.800 -0.011 0.000 2.204 113 Q HA 0.681 5.021 4.340 -0.000 0.000 0.254 113 Q C -0.387 175.597 176.000 -0.027 0.000 0.981 113 Q CA -0.859 54.931 55.803 -0.021 0.000 0.897 113 Q CB 2.383 31.101 28.738 -0.034 0.000 1.273 113 Q HN 0.686 nan 8.270 nan 0.000 0.464 114 V N 1.819 121.711 119.914 -0.037 0.000 2.398 114 V HA 0.317 4.437 4.120 -0.000 0.000 0.282 114 V C -0.332 175.699 176.094 -0.104 0.000 1.014 114 V CA -0.617 61.658 62.300 -0.043 0.000 0.838 114 V CB 1.094 32.918 31.823 0.002 0.000 1.018 114 V HN 0.691 nan 8.190 nan 0.000 0.432 115 R N 3.174 123.520 120.500 -0.256 0.000 2.721 115 R HA 0.430 4.770 4.340 -0.000 0.000 0.296 115 R C -0.220 175.690 176.300 -0.650 0.000 1.174 115 R CA -0.157 55.698 56.100 -0.408 0.000 1.129 115 R CB 0.041 30.067 30.300 -0.456 0.000 1.316 115 R HN 0.708 nan 8.270 nan 0.000 0.571 116 H N -0.276 118.823 119.070 0.047 0.000 2.948 116 H HA 0.209 4.765 4.556 -0.000 0.000 0.315 116 H C -0.793 174.594 175.328 0.098 0.000 1.360 116 H CA -0.990 55.115 56.048 0.095 0.000 1.125 116 H CB 0.983 30.812 29.762 0.111 0.000 1.844 116 H HN 0.072 nan 8.280 nan 0.000 0.529 117 E N 1.722 122.097 120.200 0.291 0.000 2.081 117 E HA 0.403 4.753 4.350 -0.000 0.000 0.281 117 E C -0.423 176.307 176.600 0.217 0.000 0.986 117 E CA -0.292 56.216 56.400 0.181 0.000 0.796 117 E CB 1.206 30.980 29.700 0.124 0.000 1.085 117 E HN 0.158 nan 8.360 nan 0.000 0.398 118 L N 2.326 123.641 121.223 0.153 0.000 2.346 118 L HA 0.422 4.762 4.340 -0.000 0.000 0.276 118 L C -0.104 176.821 176.870 0.092 0.000 1.006 118 L CA -0.706 54.221 54.840 0.145 0.000 0.817 118 L CB 2.185 44.316 42.059 0.121 0.000 1.272 118 L HN 0.405 nan 8.230 nan 0.000 0.421 119 T N 4.293 118.905 114.554 0.097 0.000 2.963 119 T HA 0.513 4.863 4.350 -0.000 0.000 0.343 119 T C -0.232 174.516 174.700 0.081 0.000 1.146 119 T CA -0.338 61.799 62.100 0.061 0.000 1.016 119 T CB 0.174 69.075 68.868 0.055 0.000 1.046 119 T HN 0.242 nan 8.240 nan 0.000 0.496 120 L N 4.192 125.464 121.223 0.083 0.000 2.309 120 L HA 0.629 4.969 4.340 -0.000 0.000 0.282 120 L C -0.171 176.838 176.870 0.231 0.000 1.036 120 L CA -0.914 54.028 54.840 0.169 0.000 0.806 120 L CB 1.450 43.672 42.059 0.270 0.000 1.220 120 L HN 0.468 nan 8.230 nan 0.000 0.429 121 I N 3.065 123.773 120.570 0.230 0.000 2.382 121 I HA 0.656 4.826 4.170 -0.000 0.000 0.285 121 I C -0.100 176.140 176.117 0.206 0.000 1.007 121 I CA -0.148 61.289 61.300 0.228 0.000 1.142 121 I CB 1.587 39.660 38.000 0.121 0.000 1.289 121 I HN 0.715 nan 8.210 nan 0.000 0.453 122 A N 4.373 127.344 122.820 0.251 0.000 2.594 122 A HA 0.465 4.785 4.320 -0.000 0.000 0.291 122 A C -0.015 177.515 177.584 -0.090 0.000 1.105 122 A CA -0.595 51.396 52.037 -0.077 0.000 0.694 122 A CB 1.364 20.065 19.000 -0.497 0.000 1.291 122 A HN 0.622 nan 8.150 nan 0.000 0.410 123 D N -0.064 120.256 120.400 -0.134 0.000 2.312 123 D HA 0.068 4.708 4.640 -0.000 0.000 0.211 123 D C -0.330 175.842 176.300 -0.214 0.000 0.964 123 D CA 1.853 55.784 54.000 -0.115 0.000 0.877 123 D CB 0.330 41.090 40.800 -0.066 0.000 0.924 123 D HN 0.611 nan 8.370 nan 0.000 0.515 124 D N -1.715 118.463 120.400 -0.370 0.000 2.706 124 D HA 0.302 4.941 4.640 -0.000 0.000 0.227 124 D C -1.766 174.192 176.300 -0.570 0.000 1.233 124 D CA -0.566 53.246 54.000 -0.314 0.000 0.768 124 D CB 0.956 41.570 40.800 -0.311 0.000 1.490 124 D HN -0.297 nan 8.370 nan 0.000 0.458 125 F N 0.566 120.504 119.950 -0.021 0.000 2.613 125 F HA 0.603 5.130 4.527 -0.000 0.000 0.314 125 F C 0.337 176.138 175.800 0.000 0.000 1.075 125 F CA -0.775 57.225 58.000 -0.001 0.000 0.945 125 F CB 2.223 41.222 39.000 -0.001 0.000 1.310 125 F HN 0.276 nan 8.300 nan 0.000 0.467 126 S N -0.517 115.303 115.700 0.199 0.000 2.593 126 S HA 0.407 4.877 4.470 -0.000 0.000 0.297 126 S C 0.593 175.258 174.600 0.108 0.000 1.112 126 S CA -0.730 57.539 58.200 0.115 0.000 1.043 126 S CB 1.852 65.099 63.200 0.078 0.000 1.054 126 S HN 0.755 nan 8.310 nan 0.000 0.516 127 E N 1.815 122.055 120.200 0.068 0.000 2.055 127 E HA -0.198 4.152 4.350 -0.000 0.000 0.209 127 E C 2.158 178.785 176.600 0.045 0.000 1.036 127 E CA 1.586 58.014 56.400 0.046 0.000 0.849 127 E CB -0.916 28.802 29.700 0.031 0.000 0.767 127 E HN 0.928 nan 8.360 nan 0.000 0.461 128 G N 0.578 109.404 108.800 0.044 0.000 2.517 128 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.222 128 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.222 128 G C 1.554 176.485 174.900 0.052 0.000 1.109 128 G CA 1.182 46.306 45.100 0.040 0.000 0.746 128 G HN 0.382 nan 8.290 nan 0.000 0.576 129 A N 0.414 123.284 122.820 0.084 0.000 1.874 129 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 129 A C 2.435 180.065 177.584 0.078 0.000 1.189 129 A CA 1.418 53.528 52.037 0.120 0.000 0.615 129 A CB -0.293 18.845 19.000 0.231 0.000 0.830 129 A HN 0.334 nan 8.150 nan 0.000 0.443 130 R N -0.170 120.356 120.500 0.043 0.000 2.070 130 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 130 R C 2.207 178.490 176.300 -0.028 0.000 1.138 130 R CA 1.678 57.750 56.100 -0.046 0.000 0.936 130 R CB -0.432 29.830 30.300 -0.064 0.000 0.839 130 R HN 0.645 nan 8.270 nan 0.000 0.429 131 E N 0.597 120.793 120.200 -0.007 0.000 2.086 131 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 131 E C 1.981 178.580 176.600 -0.002 0.000 1.012 131 E CA 1.556 57.953 56.400 -0.005 0.000 0.812 131 E CB -0.022 29.679 29.700 0.003 0.000 0.743 131 E HN 0.300 nan 8.360 nan 0.000 0.453 132 K N 0.272 120.677 120.400 0.008 0.000 2.025 132 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 132 K C 2.154 178.759 176.600 0.009 0.000 1.049 132 K CA 1.056 57.349 56.287 0.010 0.000 0.933 132 K CB -0.051 32.461 32.500 0.020 0.000 0.714 132 K HN -0.008 nan 8.250 nan 0.000 0.438 133 V N 1.973 121.892 119.914 0.009 0.000 2.913 133 V HA -0.182 3.938 4.120 -0.000 0.000 0.260 133 V C 1.714 177.802 176.094 -0.010 0.000 1.098 133 V CA 1.618 63.921 62.300 0.006 0.000 1.121 133 V CB -0.488 31.334 31.823 -0.003 0.000 0.714 133 V HN 0.323 nan 8.190 nan 0.000 0.487 134 E N 0.337 120.524 120.200 -0.021 0.000 2.079 134 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 134 E C 2.367 178.962 176.600 -0.009 0.000 0.961 134 E CA 0.772 57.158 56.400 -0.023 0.000 0.823 134 E CB -0.474 29.205 29.700 -0.035 0.000 0.789 134 E HN 0.548 nan 8.360 nan 0.000 0.459 135 G N 1.449 110.245 108.800 -0.007 0.000 2.499 135 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.221 135 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.221 135 G C 1.278 176.179 174.900 0.001 0.000 1.109 135 G CA 0.844 45.942 45.100 -0.003 0.000 0.749 135 G HN 0.292 nan 8.290 nan 0.000 0.568 136 A N -0.005 122.819 122.820 0.006 0.000 2.532 136 A HA 0.556 4.876 4.320 -0.000 0.000 0.273 136 A C 1.442 179.041 177.584 0.025 0.000 1.342 136 A CA 0.726 52.770 52.037 0.012 0.000 0.929 136 A CB -0.696 18.312 19.000 0.013 0.000 1.051 136 A HN 1.581 nan 8.150 nan 0.000 0.521 137 G N -0.979 107.831 108.800 0.016 0.000 2.392 137 G HA2 0.249 4.209 3.960 -0.000 0.000 0.290 137 G HA3 0.249 4.209 3.960 -0.000 0.000 0.290 137 G C 0.391 175.307 174.900 0.027 0.000 1.032 137 G CA 0.397 45.508 45.100 0.019 0.000 1.269 137 G HN 1.685 nan 8.290 nan 0.000 0.511 138 G N -1.059 107.749 108.800 0.014 0.000 2.663 138 G HA2 1.067 5.027 3.960 -0.000 0.000 0.299 138 G HA3 1.067 5.027 3.960 -0.000 0.000 0.299 138 G C -0.413 174.478 174.900 -0.015 0.000 1.372 138 G CA 0.520 45.629 45.100 0.015 0.000 0.781 138 G HN 1.935 nan 8.290 nan 0.000 0.491 139 S N -1.974 113.710 115.700 -0.027 0.000 2.588 139 S HA 0.758 5.228 4.470 -0.000 0.000 0.275 139 S C -1.604 172.925 174.600 -0.119 0.000 1.130 139 S CA -0.775 57.384 58.200 -0.069 0.000 0.855 139 S CB 2.000 65.169 63.200 -0.051 0.000 1.116 139 S HN 1.020 nan 8.310 nan 0.000 0.472 140 V N 1.547 121.326 119.914 -0.225 0.000 2.409 140 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 140 V C -0.617 175.277 176.094 -0.335 0.000 1.020 140 V CA -0.415 61.621 62.300 -0.439 0.000 0.848 140 V CB 1.433 32.713 31.823 -0.906 0.000 0.990 140 V HN 0.970 nan 8.190 nan 0.000 0.430 141 E N 4.101 124.206 120.200 -0.158 0.000 2.109 141 E HA 0.338 4.688 4.350 -0.000 0.000 0.278 141 E C -1.012 175.662 176.600 0.123 0.000 0.954 141 E CA -0.837 55.552 56.400 -0.019 0.000 0.779 141 E CB 1.990 31.707 29.700 0.030 0.000 1.093 141 E HN 0.375 nan 8.360 nan 0.000 0.401 142 L N 4.050 125.336 121.223 0.106 0.000 2.283 142 L HA 0.158 4.498 4.340 -0.000 0.000 0.287 142 L C 0.090 177.026 176.870 0.110 0.000 1.073 142 L CA 0.288 55.244 54.840 0.192 0.000 0.822 142 L CB 0.660 42.797 42.059 0.130 0.000 1.186 142 L HN 0.457 nan 8.230 nan 0.000 0.436 143 T N 3.572 118.191 114.554 0.109 0.000 2.709 143 T HA -0.079 4.271 4.350 -0.000 0.000 0.345 143 T C 1.053 175.774 174.700 0.035 0.000 1.086 143 T CA 0.143 62.278 62.100 0.059 0.000 1.084 143 T CB 0.266 69.159 68.868 0.042 0.000 1.000 143 T HN 0.602 nan 8.240 nan 0.000 0.549 144 D N 0.156 120.572 120.400 0.026 0.000 2.117 144 D HA -0.068 4.571 4.640 -0.000 0.000 0.198 144 D C 2.195 178.501 176.300 0.009 0.000 0.982 144 D CA 0.710 54.720 54.000 0.016 0.000 0.828 144 D CB -0.074 40.735 40.800 0.015 0.000 0.967 144 D HN 0.377 nan 8.370 nan 0.000 0.464 145 L N 1.115 122.343 121.223 0.008 0.000 2.012 145 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 145 L C 2.183 179.037 176.870 -0.026 0.000 1.073 145 L CA 1.823 56.663 54.840 -0.001 0.000 0.748 145 L CB -0.592 41.473 42.059 0.010 0.000 0.891 145 L HN 0.012 nan 8.230 nan 0.000 0.431 146 G N -0.665 108.117 108.800 -0.030 0.000 2.740 146 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.208 146 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.208 146 G C 0.696 175.579 174.900 -0.028 0.000 1.148 146 G CA 0.100 45.168 45.100 -0.053 0.000 0.795 146 G HN 0.572 nan 8.290 nan 0.000 0.526 147 E N 0.442 120.632 120.200 -0.015 0.000 2.422 147 E HA 0.100 4.449 4.350 -0.000 0.000 0.267 147 E C 0.313 176.903 176.600 -0.016 0.000 1.466 147 E CA -0.041 56.354 56.400 -0.008 0.000 1.767 147 E CB 0.096 29.796 29.700 0.000 0.000 1.471 147 E HN 0.582 nan 8.360 nan 0.000 0.446 148 E N 0.689 120.869 120.200 -0.032 0.000 2.558 148 E HA 0.102 4.452 4.350 -0.000 0.000 0.205 148 E C 0.183 176.765 176.600 -0.030 0.000 1.006 148 E CA -0.219 56.161 56.400 -0.032 0.000 0.961 148 E CB 0.567 30.237 29.700 -0.051 0.000 1.044 148 E HN -0.037 nan 8.360 nan 0.000 0.465 149 R N 2.140 122.627 120.500 -0.022 0.000 4.138 149 R HA 0.220 4.559 4.340 -0.000 0.000 0.206 149 R C -0.210 176.086 176.300 -0.006 0.000 1.667 149 R CA 0.263 56.354 56.100 -0.014 0.000 1.481 149 R CB -0.351 29.945 30.300 -0.005 0.000 1.388 149 R HN 0.330 nan 8.270 nan 0.000 0.776 150 Q N 0.000 119.797 119.800 -0.006 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 150 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481