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 1hl5_1_K DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 T N 1.513 116.107 114.554 0.067 0.000 2.897 2 T HA 0.577 4.927 4.350 0.000 0.000 0.294 2 T C -0.404 174.354 174.700 0.097 0.000 1.004 2 T CA 0.160 62.299 62.100 0.065 0.000 1.106 2 T CB 0.234 69.128 68.868 0.043 0.000 0.949 2 T HN 0.498 nan 8.240 nan 0.000 0.520 3 K N 1.890 122.344 120.400 0.090 0.000 2.426 3 K HA 0.789 5.109 4.320 0.000 0.000 0.251 3 K C -1.014 175.638 176.600 0.087 0.000 0.941 3 K CA -1.147 55.213 56.287 0.122 0.000 0.808 3 K CB 2.433 35.004 32.500 0.119 0.000 1.265 3 K HN 0.776 nan 8.250 nan 0.000 0.432 4 A N 0.996 123.893 122.820 0.128 0.000 2.566 4 A HA 0.830 5.150 4.320 0.000 0.000 0.292 4 A C -1.685 176.013 177.584 0.189 0.000 1.112 4 A CA -0.741 51.347 52.037 0.085 0.000 0.707 4 A CB 2.072 21.030 19.000 -0.070 0.000 1.302 4 A HN 0.404 nan 8.150 nan 0.000 0.409 5 V N -0.806 119.189 119.914 0.134 0.000 3.087 5 V HA 0.691 4.811 4.120 0.000 0.000 0.306 5 V C -1.502 174.668 176.094 0.127 0.000 1.187 5 V CA -0.311 62.060 62.300 0.118 0.000 0.999 5 V CB 1.849 33.678 31.823 0.010 0.000 1.049 5 V HN 1.702 nan 8.190 nan 0.000 0.431 6 C N 5.215 124.587 119.300 0.121 0.000 2.551 6 C HA 0.762 5.222 4.460 0.000 0.000 0.332 6 C C -0.807 174.198 174.990 0.025 0.000 1.139 6 C CA -0.353 58.721 59.018 0.094 0.000 1.328 6 C CB 0.802 28.664 27.740 0.203 0.000 1.903 6 C HN 0.808 nan 8.230 nan 0.000 0.459 7 V N 7.569 127.486 119.914 0.005 0.000 2.364 7 V HA 0.368 4.488 4.120 0.000 0.000 0.272 7 V C 0.072 176.160 176.094 -0.010 0.000 1.036 7 V CA -0.142 62.152 62.300 -0.010 0.000 0.880 7 V CB 1.202 33.017 31.823 -0.014 0.000 0.991 7 V HN 0.732 nan 8.190 nan 0.000 0.460 8 L N 6.727 127.943 121.223 -0.011 0.000 2.275 8 L HA 0.614 4.954 4.340 0.000 0.000 0.288 8 L C 0.065 176.921 176.870 -0.024 0.000 1.046 8 L CA -0.321 54.510 54.840 -0.015 0.000 0.805 8 L CB 0.881 42.938 42.059 -0.004 0.000 1.193 8 L HN 0.478 nan 8.230 nan 0.000 0.426 9 K N 2.167 122.550 120.400 -0.029 0.000 2.477 9 K HA 0.833 5.153 4.320 0.000 0.000 0.255 9 K C -0.274 176.305 176.600 -0.036 0.000 0.952 9 K CA -0.647 55.622 56.287 -0.030 0.000 0.826 9 K CB 2.545 35.031 32.500 -0.024 0.000 1.331 9 K HN 0.708 nan 8.250 nan 0.000 0.437 10 G N -0.021 108.759 108.800 -0.033 0.000 2.815 10 G HA2 0.195 4.155 3.960 0.000 0.000 0.305 10 G HA3 0.195 4.155 3.960 0.000 0.000 0.305 10 G C -0.446 174.439 174.900 -0.025 0.000 1.277 10 G CA -0.361 44.718 45.100 -0.034 0.000 0.795 10 G HN 0.351 nan 8.290 nan 0.000 0.528 11 D N -0.375 120.012 120.400 -0.022 0.000 2.224 11 D HA 0.138 4.778 4.640 0.000 0.000 0.205 11 D C 1.542 177.836 176.300 -0.011 0.000 0.965 11 D CA 1.448 55.440 54.000 -0.014 0.000 0.852 11 D CB 0.154 40.949 40.800 -0.009 0.000 0.947 11 D HN 0.455 nan 8.370 nan 0.000 0.494 12 G N 0.062 108.854 108.800 -0.013 0.000 3.039 12 G HA2 0.327 4.287 3.960 0.000 0.000 0.159 12 G HA3 0.327 4.287 3.960 0.000 0.000 0.159 12 G C -1.786 173.105 174.900 -0.016 0.000 1.284 12 G CA -0.460 44.633 45.100 -0.011 0.000 0.996 12 G HN -0.068 nan 8.290 nan 0.000 0.592 13 P HA 0.178 nan 4.420 nan 0.000 0.249 13 P C 0.077 177.359 177.300 -0.029 0.000 1.229 13 P CA -0.034 63.054 63.100 -0.019 0.000 0.788 13 P CB 0.292 31.982 31.700 -0.015 0.000 1.072 14 V N 1.501 121.392 119.914 -0.037 0.000 2.555 14 V HA 0.253 4.373 4.120 0.000 0.000 0.286 14 V C 0.426 176.494 176.094 -0.043 0.000 1.044 14 V CA 0.166 62.435 62.300 -0.053 0.000 1.026 14 V CB 0.626 32.406 31.823 -0.072 0.000 0.981 14 V HN 0.346 nan 8.190 nan 0.000 0.480 15 Q N 2.768 122.542 119.800 -0.043 0.000 2.472 15 Q HA 0.854 5.194 4.340 0.000 0.000 0.281 15 Q C -0.569 175.410 176.000 -0.034 0.000 0.997 15 Q CA -0.417 55.365 55.803 -0.034 0.000 0.828 15 Q CB 1.752 30.473 28.738 -0.028 0.000 1.443 15 Q HN 1.646 nan 8.270 nan 0.000 0.390 16 G N -0.156 108.626 108.800 -0.029 0.000 2.495 16 G HA2 0.655 4.615 3.960 0.000 0.000 0.294 16 G HA3 0.655 4.615 3.960 0.000 0.000 0.294 16 G C -1.688 173.192 174.900 -0.035 0.000 1.397 16 G CA -0.583 44.497 45.100 -0.033 0.000 0.790 16 G HN 0.955 nan 8.290 nan 0.000 0.486 17 I N 0.702 121.240 120.570 -0.055 0.000 2.499 17 I HA 0.444 4.614 4.170 0.000 0.000 0.288 17 I C -0.934 175.100 176.117 -0.139 0.000 1.048 17 I CA -0.822 60.431 61.300 -0.078 0.000 1.062 17 I CB 2.101 40.053 38.000 -0.080 0.000 1.238 17 I HN 0.160 nan 8.210 nan 0.000 0.426 18 I N 4.929 125.403 120.570 -0.160 0.000 2.465 18 I HA 0.368 4.538 4.170 0.000 0.000 0.291 18 I C -0.506 175.325 176.117 -0.477 0.000 1.014 18 I CA -0.705 60.404 61.300 -0.320 0.000 1.093 18 I CB 1.768 39.645 38.000 -0.204 0.000 1.267 18 I HN 0.583 nan 8.210 nan 0.000 0.431 19 N N 5.361 123.540 118.700 -0.868 0.000 2.456 19 N HA 0.675 5.415 4.740 0.000 0.000 0.296 19 N C -1.321 173.605 175.510 -0.975 0.000 1.102 19 N CA -0.333 52.134 53.050 -0.973 0.000 0.924 19 N CB 1.533 38.941 38.487 -1.798 0.000 1.186 19 N HN 0.230 nan 8.380 nan 0.000 0.492 20 F N 0.107 119.884 119.950 -0.290 0.000 2.551 20 F HA 0.458 4.985 4.527 0.000 0.000 0.316 20 F C 0.100 175.990 175.800 0.150 0.000 1.089 20 F CA -0.787 57.212 58.000 -0.001 0.000 0.915 20 F CB 1.958 40.968 39.000 0.016 0.000 1.186 20 F HN 0.359 nan 8.300 nan 0.000 0.456 21 E N 2.157 122.645 120.200 0.480 0.000 2.290 21 E HA 0.330 4.680 4.350 0.000 0.000 0.274 21 E C -1.801 174.952 176.600 0.256 0.000 0.889 21 E CA -0.699 55.920 56.400 0.366 0.000 0.760 21 E CB 2.013 31.975 29.700 0.436 0.000 1.206 21 E HN 0.731 nan 8.360 nan 0.000 0.419 22 Q N 4.403 124.309 119.800 0.177 0.000 2.337 22 Q HA 0.265 4.605 4.340 0.000 0.000 0.264 22 Q C -0.187 175.868 176.000 0.092 0.000 1.007 22 Q CA -0.365 55.515 55.803 0.129 0.000 0.727 22 Q CB 1.216 30.022 28.738 0.114 0.000 1.256 22 Q HN 0.573 nan 8.270 nan 0.000 0.467 23 K N 1.660 122.105 120.400 0.075 0.000 2.057 23 K HA -0.063 4.257 4.320 0.000 0.000 0.206 23 K C -0.149 176.476 176.600 0.042 0.000 1.050 23 K CA 1.116 57.435 56.287 0.053 0.000 0.935 23 K CB 0.350 32.874 32.500 0.039 0.000 0.715 23 K HN 0.436 nan 8.250 nan 0.000 0.439 24 E N -0.085 120.140 120.200 0.041 0.000 2.256 24 E HA 0.121 4.471 4.350 0.000 0.000 0.267 24 E C -1.210 175.410 176.600 0.033 0.000 0.892 24 E CA -0.453 55.966 56.400 0.032 0.000 0.775 24 E CB 1.866 31.582 29.700 0.026 0.000 1.207 24 E HN 0.059 nan 8.360 nan 0.000 0.420 25 S N 3.657 119.372 115.700 0.025 0.000 2.552 25 S HA -0.007 4.463 4.470 0.000 0.000 0.289 25 S C 0.375 174.986 174.600 0.018 0.000 1.304 25 S CA 0.013 58.226 58.200 0.021 0.000 1.063 25 S CB 0.119 63.327 63.200 0.013 0.000 0.848 25 S HN 0.679 nan 8.310 nan 0.000 0.499 26 N N 0.843 119.555 118.700 0.019 0.000 2.765 26 N HA -0.144 4.596 4.740 0.000 0.000 0.248 26 N C 0.531 176.057 175.510 0.026 0.000 1.063 26 N CA 1.464 54.521 53.050 0.012 0.000 0.862 26 N CB -1.921 36.560 38.487 -0.010 0.000 1.145 26 N HN 0.918 nan 8.380 nan 0.000 0.581 27 G N 0.827 109.649 108.800 0.035 0.000 2.621 27 G HA2 0.469 4.429 3.960 0.000 0.000 0.271 27 G HA3 0.469 4.429 3.960 0.000 0.000 0.271 27 G C -2.406 172.530 174.900 0.060 0.000 1.236 27 G CA -0.610 44.514 45.100 0.041 0.000 0.958 27 G HN -0.023 nan 8.290 nan 0.000 0.512 28 P HA 0.235 nan 4.420 nan 0.000 0.269 28 P C -0.515 176.849 177.300 0.108 0.000 1.215 28 P CA -0.305 62.843 63.100 0.081 0.000 0.780 28 P CB 1.023 32.762 31.700 0.065 0.000 0.898 29 V N 3.526 123.526 119.914 0.142 0.000 2.384 29 V HA 0.242 4.362 4.120 0.000 0.000 0.287 29 V C 0.442 176.666 176.094 0.216 0.000 1.020 29 V CA -0.583 61.836 62.300 0.199 0.000 0.850 29 V CB 1.060 33.030 31.823 0.245 0.000 0.987 29 V HN 0.416 nan 8.190 nan 0.000 0.436 30 K N 3.165 123.707 120.400 0.237 0.000 2.249 30 K HA 0.608 4.928 4.320 0.000 0.000 0.280 30 K C -0.708 176.125 176.600 0.388 0.000 1.033 30 K CA -0.349 56.092 56.287 0.257 0.000 0.946 30 K CB 2.034 34.636 32.500 0.170 0.000 1.005 30 K HN 0.476 nan 8.250 nan 0.000 0.469 31 V N 5.020 125.119 119.914 0.308 0.000 2.525 31 V HA 0.712 4.832 4.120 0.000 0.000 0.299 31 V C -2.035 174.178 176.094 0.198 0.000 1.034 31 V CA -0.385 61.969 62.300 0.090 0.000 0.863 31 V CB 0.503 32.270 31.823 -0.094 0.000 0.999 31 V HN 0.926 nan 8.190 nan 0.000 0.423 32 W N 4.854 126.035 121.300 -0.198 0.000 3.146 32 W HA 0.966 5.626 4.660 0.000 0.000 0.319 32 W C -0.506 175.936 176.519 -0.128 0.000 1.258 32 W CA -0.231 57.034 57.345 -0.133 0.000 1.189 32 W CB 0.863 30.273 29.460 -0.084 0.000 1.412 32 W HN 1.286 nan 8.180 nan 0.000 0.567 33 G N 0.493 109.242 108.800 -0.085 0.000 2.341 33 G HA2 0.449 4.409 3.960 0.000 0.000 0.293 33 G HA3 0.449 4.409 3.960 0.000 0.000 0.293 33 G C -1.714 173.145 174.900 -0.068 0.000 1.298 33 G CA -0.339 44.661 45.100 -0.166 0.000 0.868 33 G HN 1.310 nan 8.290 nan 0.000 0.540 34 S N -0.912 114.748 115.700 -0.067 0.000 2.500 34 S HA 0.808 5.278 4.470 0.000 0.000 0.301 34 S C -0.513 174.051 174.600 -0.059 0.000 1.092 34 S CA -0.724 57.446 58.200 -0.051 0.000 1.030 34 S CB 0.945 64.130 63.200 -0.025 0.000 1.031 34 S HN 0.720 nan 8.310 nan 0.000 0.483 35 I N 4.627 125.157 120.570 -0.067 0.000 2.433 35 I HA 0.473 4.643 4.170 0.000 0.000 0.292 35 I C -0.039 176.038 176.117 -0.066 0.000 1.001 35 I CA -0.738 60.524 61.300 -0.064 0.000 1.119 35 I CB 1.977 39.931 38.000 -0.076 0.000 1.289 35 I HN 0.723 nan 8.210 nan 0.000 0.438 36 K N 3.373 123.740 120.400 -0.056 0.000 2.313 36 K HA 0.812 5.132 4.320 0.000 0.000 0.235 36 K C 0.580 177.146 176.600 -0.058 0.000 1.035 36 K CA -0.370 55.886 56.287 -0.051 0.000 0.868 36 K CB 1.881 34.360 32.500 -0.034 0.000 1.232 36 K HN 0.709 nan 8.250 nan 0.000 0.459 37 G N 0.099 108.870 108.800 -0.048 0.000 2.159 37 G HA2 -0.220 3.740 3.960 0.000 0.000 0.256 37 G HA3 -0.220 3.740 3.960 0.000 0.000 0.256 37 G C -0.195 174.668 174.900 -0.061 0.000 0.977 37 G CA 0.294 45.367 45.100 -0.044 0.000 0.652 37 G HN 0.366 nan 8.290 nan 0.000 0.531 38 L N 1.396 122.563 121.223 -0.094 0.000 2.421 38 L HA 0.568 4.908 4.340 0.000 0.000 0.263 38 L C 1.548 178.415 176.870 -0.005 0.000 1.122 38 L CA -0.295 54.452 54.840 -0.154 0.000 0.804 38 L CB 0.974 42.832 42.059 -0.335 0.000 1.150 38 L HN 0.339 nan 8.230 nan 0.000 0.457 39 T N -1.739 112.883 114.554 0.113 0.000 2.918 39 T HA 0.099 4.449 4.350 0.000 0.000 0.302 39 T C -0.010 174.826 174.700 0.227 0.000 1.045 39 T CA -0.771 61.431 62.100 0.169 0.000 1.114 39 T CB 0.935 69.911 68.868 0.181 0.000 0.965 39 T HN 0.633 nan 8.240 nan 0.000 0.540 40 E N 0.931 121.200 120.200 0.114 0.000 2.452 40 E HA 0.403 4.753 4.350 0.000 0.000 0.261 40 E C 0.802 177.445 176.600 0.071 0.000 0.987 40 E CA 0.695 57.147 56.400 0.086 0.000 0.926 40 E CB -0.477 29.249 29.700 0.042 0.000 0.934 40 E HN 1.138 nan 8.360 nan 0.000 0.452 41 G N 2.451 111.285 108.800 0.057 0.000 2.352 41 G HA2 -0.156 3.804 3.960 0.000 0.000 0.324 41 G HA3 -0.156 3.804 3.960 0.000 0.000 0.324 41 G C -0.937 173.934 174.900 -0.049 0.000 1.249 41 G CA -0.518 44.575 45.100 -0.013 0.000 1.053 41 G HN 0.570 nan 8.290 nan 0.000 0.492 42 L N 1.358 122.496 121.223 -0.142 0.000 2.371 42 L HA 0.565 4.905 4.340 0.000 0.000 0.272 42 L C 0.192 176.846 176.870 -0.360 0.000 1.124 42 L CA -0.570 54.190 54.840 -0.133 0.000 0.816 42 L CB 0.965 42.980 42.059 -0.073 0.000 1.129 42 L HN 0.550 nan 8.230 nan 0.000 0.448 43 H N 1.530 120.620 119.070 0.033 0.000 2.782 43 H HA 0.230 4.786 4.556 0.000 0.000 0.347 43 H C -0.034 175.350 175.328 0.093 0.000 1.038 43 H CA -0.647 55.443 56.048 0.069 0.000 1.255 43 H CB 2.008 31.804 29.762 0.057 0.000 1.623 43 H HN 0.758 nan 8.280 nan 0.000 0.525 44 G N 1.526 110.451 108.800 0.210 0.000 2.484 44 G HA2 0.207 4.167 3.960 0.000 0.000 0.235 44 G HA3 0.207 4.167 3.960 0.000 0.000 0.235 44 G C -0.974 173.967 174.900 0.068 0.000 1.282 44 G CA 0.145 45.301 45.100 0.093 0.000 0.857 44 G HN 0.401 nan 8.290 nan 0.000 0.571 45 F N 1.986 121.665 119.950 -0.452 0.000 2.730 45 F HA 0.488 5.015 4.527 0.000 0.000 0.335 45 F C -0.536 175.112 175.800 -0.254 0.000 1.212 45 F CA -0.820 57.035 58.000 -0.241 0.000 1.016 45 F CB 1.091 40.060 39.000 -0.052 0.000 1.290 45 F HN 0.648 nan 8.300 nan 0.000 0.495 46 H N 2.835 121.867 119.070 -0.062 0.000 2.980 46 H HA 0.681 5.237 4.556 0.000 0.000 0.367 46 H C -1.342 173.932 175.328 -0.089 0.000 1.206 46 H CA -1.455 54.527 56.048 -0.111 0.000 1.126 46 H CB 2.290 31.915 29.762 -0.228 0.000 1.838 46 H HN 0.244 nan 8.280 nan 0.000 0.552 47 V N 2.736 122.686 119.914 0.059 0.000 2.364 47 V HA 0.121 4.241 4.120 0.000 0.000 0.272 47 V C 0.164 176.317 176.094 0.099 0.000 1.036 47 V CA -0.405 61.935 62.300 0.066 0.000 0.880 47 V CB 0.273 32.124 31.823 0.047 0.000 0.991 47 V HN 0.702 nan 8.190 nan 0.000 0.460 48 H N 2.629 121.703 119.070 0.007 0.000 2.495 48 H HA 0.245 4.801 4.556 0.000 0.000 0.350 48 H C 0.818 176.068 175.328 -0.130 0.000 1.202 48 H CA -0.400 55.662 56.048 0.023 0.000 1.322 48 H CB 2.255 32.057 29.762 0.066 0.000 1.544 48 H HN 0.726 nan 8.280 nan 0.000 0.565 49 E N 1.358 121.446 120.200 -0.187 0.000 2.107 49 E HA -0.059 4.291 4.350 0.000 0.000 0.191 49 E C -0.480 175.735 176.600 -0.642 0.000 0.982 49 E CA 0.758 56.840 56.400 -0.530 0.000 0.809 49 E CB 0.322 29.453 29.700 -0.948 0.000 0.756 49 E HN 0.236 nan 8.360 nan 0.000 0.459 50 F N -0.484 119.474 119.950 0.014 0.000 2.443 50 F HA 0.424 4.951 4.527 0.000 0.000 0.335 50 F C 0.948 176.727 175.800 -0.035 0.000 1.104 50 F CA -0.971 57.015 58.000 -0.023 0.000 1.013 50 F CB 1.747 40.747 39.000 0.000 0.000 1.136 50 F HN -0.143 nan 8.300 nan 0.000 0.470 51 G N 1.283 110.154 108.800 0.120 0.000 3.581 51 G HA2 0.078 4.038 3.960 0.000 0.000 0.255 51 G HA3 0.078 4.038 3.960 0.000 0.000 0.255 51 G C -0.704 174.227 174.900 0.052 0.000 1.121 51 G CA -0.122 45.001 45.100 0.037 0.000 1.739 51 G HN 0.504 nan 8.290 nan 0.000 0.646 52 D N 0.202 120.656 120.400 0.090 0.000 2.414 52 D HA 0.114 4.754 4.640 0.000 0.000 0.232 52 D C 0.131 176.450 176.300 0.031 0.000 1.070 52 D CA -0.541 53.489 54.000 0.049 0.000 0.839 52 D CB 0.636 41.464 40.800 0.048 0.000 1.079 52 D HN 0.207 nan 8.370 nan 0.000 0.521 53 N N 2.408 121.112 118.700 0.007 0.000 2.238 53 N HA -0.055 4.685 4.740 0.000 0.000 0.222 53 N C 1.145 176.651 175.510 -0.007 0.000 1.133 53 N CA 0.092 53.140 53.050 -0.003 0.000 0.854 53 N CB 0.555 39.035 38.487 -0.011 0.000 1.041 53 N HN 0.432 nan 8.380 nan 0.000 0.510 54 T N -2.360 112.190 114.554 -0.007 0.000 2.849 54 T HA -0.049 4.301 4.350 0.000 0.000 0.270 54 T C 1.150 175.844 174.700 -0.010 0.000 1.066 54 T CA 0.946 63.039 62.100 -0.012 0.000 1.130 54 T CB -0.063 68.795 68.868 -0.018 0.000 0.864 54 T HN 0.160 nan 8.240 nan 0.000 0.481 55 A N 0.695 123.511 122.820 -0.006 0.000 3.041 55 A HA 0.737 5.058 4.320 0.000 0.000 0.307 55 A C 1.230 178.811 177.584 -0.006 0.000 1.116 55 A CA -0.041 51.993 52.037 -0.005 0.000 1.001 55 A CB -0.855 18.144 19.000 -0.001 0.000 1.112 55 A HN 1.106 nan 8.150 nan 0.000 0.556 56 G N -0.495 108.299 108.800 -0.010 0.000 2.574 56 G HA2 -0.355 3.605 3.960 0.000 0.000 0.282 56 G HA3 -0.355 3.605 3.960 0.000 0.000 0.282 56 G C 1.090 175.976 174.900 -0.023 0.000 1.257 56 G CA 0.181 45.270 45.100 -0.018 0.000 0.956 56 G HN 0.891 nan 8.290 nan 0.000 0.560 57 c N 0.207 118.783 118.600 -0.040 0.000 2.456 57 c HA 0.138 4.708 4.570 0.000 0.000 0.279 57 c C 3.131 177.193 174.090 -0.045 0.000 1.427 57 c CA 1.693 57.980 56.329 -0.069 0.000 1.778 57 c CB -1.559 40.881 42.510 -0.116 0.000 1.842 57 c HN 0.828 nan 8.230 nan 0.000 0.531 58 T N 1.648 116.196 114.554 -0.011 0.000 2.788 58 T HA -0.146 4.204 4.350 0.000 0.000 0.268 58 T C 1.871 176.603 174.700 0.054 0.000 1.044 58 T CA 2.036 64.150 62.100 0.023 0.000 1.139 58 T CB -0.323 68.558 68.868 0.022 0.000 0.867 58 T HN 0.769 nan 8.240 nan 0.000 0.454 59 S N 1.245 116.972 115.700 0.045 0.000 2.607 59 S HA 0.299 4.769 4.470 0.000 0.000 0.224 59 S C 2.051 176.740 174.600 0.150 0.000 0.969 59 S CA 0.385 58.627 58.200 0.069 0.000 0.927 59 S CB -0.282 62.934 63.200 0.026 0.000 0.772 59 S HN 0.478 nan 8.310 nan 0.000 0.533 60 A N 1.391 124.292 122.820 0.136 0.000 2.168 60 A HA 0.508 4.828 4.320 0.000 0.000 0.215 60 A C 1.587 179.367 177.584 0.328 0.000 1.152 60 A CA 0.596 52.750 52.037 0.194 0.000 0.716 60 A CB -1.245 17.785 19.000 0.049 0.000 0.794 60 A HN 1.349 nan 8.150 nan 0.000 0.465 61 G N -0.677 108.329 108.800 0.344 0.000 2.645 61 G HA2 -0.178 3.782 3.960 0.000 0.000 0.239 61 G HA3 -0.178 3.782 3.960 0.000 0.000 0.239 61 G C -2.447 172.626 174.900 0.288 0.000 1.331 61 G CA -0.147 45.170 45.100 0.361 0.000 0.890 61 G HN 0.509 nan 8.290 nan 0.000 0.572 62 P HA 0.317 nan 4.420 nan 0.000 0.306 62 P C -0.167 177.010 177.300 -0.205 0.000 1.309 62 P CA -0.554 62.516 63.100 -0.050 0.000 0.759 62 P CB 0.407 32.029 31.700 -0.131 0.000 1.314 63 H N -1.180 117.589 119.070 -0.501 0.000 2.897 63 H HA 0.030 4.586 4.556 0.000 0.000 0.347 63 H C 0.059 175.177 175.328 -0.350 0.000 1.068 63 H CA -0.626 55.100 56.048 -0.536 0.000 1.426 63 H CB -0.059 29.433 29.762 -0.450 0.000 1.410 63 H HN 0.266 nan 8.280 nan 0.000 0.597 64 F N 3.479 123.283 119.950 -0.244 0.000 2.571 64 F HA -0.017 4.511 4.527 0.000 0.000 0.384 64 F C 0.184 175.854 175.800 -0.216 0.000 1.058 64 F CA -0.464 57.392 58.000 -0.239 0.000 1.200 64 F CB -0.131 38.759 39.000 -0.184 0.000 1.077 64 F HN 0.507 nan 8.300 nan 0.000 0.558 65 N N 7.754 126.168 118.700 -0.476 0.000 2.673 65 N HA 0.315 5.055 4.740 0.000 0.000 0.265 65 N C -2.309 172.962 175.510 -0.398 0.000 1.709 65 N CA -1.328 51.452 53.050 -0.450 0.000 0.792 65 N CB 0.550 38.798 38.487 -0.399 0.000 1.286 65 N HN 0.222 nan 8.380 nan 0.000 0.506 66 P HA 0.010 nan 4.420 nan 0.000 0.229 66 P C 0.872 178.057 177.300 -0.192 0.000 1.160 66 P CA 0.667 63.572 63.100 -0.324 0.000 0.777 66 P CB 0.511 31.991 31.700 -0.365 0.000 0.814 67 L N -1.000 120.090 121.223 -0.222 0.000 2.592 67 L HA 0.142 4.482 4.340 0.000 0.000 0.227 67 L C 0.358 177.190 176.870 -0.063 0.000 1.127 67 L CA -0.036 54.743 54.840 -0.101 0.000 0.884 67 L CB -0.749 41.258 42.059 -0.085 0.000 1.065 67 L HN -0.151 nan 8.230 nan 0.000 0.457 68 S N 0.902 116.560 115.700 -0.071 0.000 3.628 68 S HA -0.178 4.292 4.470 0.000 0.000 0.373 68 S C 0.442 175.046 174.600 0.006 0.000 0.968 68 S CA 0.701 58.884 58.200 -0.029 0.000 1.215 68 S CB -1.096 62.092 63.200 -0.020 0.000 0.912 68 S HN 0.502 nan 8.310 nan 0.000 0.495 69 R N 0.375 120.900 120.500 0.042 0.000 2.797 69 R HA 0.530 4.870 4.340 0.000 0.000 0.251 69 R C 0.299 176.650 176.300 0.085 0.000 1.107 69 R CA -1.006 55.114 56.100 0.034 0.000 1.084 69 R CB 0.912 31.201 30.300 -0.018 0.000 1.205 69 R HN 0.169 nan 8.270 nan 0.000 0.515 70 K N 0.545 120.927 120.400 -0.031 0.000 2.090 70 K HA 0.112 4.432 4.320 0.000 0.000 0.250 70 K C -0.227 176.099 176.600 -0.456 0.000 1.004 70 K CA -0.563 55.678 56.287 -0.077 0.000 0.919 70 K CB 0.576 33.047 32.500 -0.048 0.000 1.045 70 K HN 0.451 nan 8.250 nan 0.000 0.471 71 H N -0.637 118.041 119.070 -0.653 0.000 2.897 71 H HA 0.226 4.782 4.556 0.000 0.000 0.347 71 H C 0.024 175.145 175.328 -0.344 0.000 1.068 71 H CA 1.239 56.833 56.048 -0.756 0.000 1.426 71 H CB 0.520 30.101 29.762 -0.303 0.000 1.410 71 H HN 0.674 nan 8.280 nan 0.000 0.597 72 G N 1.764 110.016 108.800 -0.913 0.000 2.682 72 G HA2 0.491 4.451 3.960 0.000 0.000 0.303 72 G HA3 0.491 4.451 3.960 0.000 0.000 0.303 72 G C -0.453 174.151 174.900 -0.494 0.000 1.341 72 G CA -0.498 44.300 45.100 -0.504 0.000 0.784 72 G HN 0.886 nan 8.290 nan 0.000 0.497 73 G N -0.827 107.846 108.800 -0.213 0.000 2.502 73 G HA2 0.557 4.517 3.960 0.000 0.000 0.305 73 G HA3 0.557 4.517 3.960 0.000 0.000 0.305 73 G C -1.065 173.786 174.900 -0.081 0.000 1.190 73 G CA -0.964 44.072 45.100 -0.106 0.000 0.933 73 G HN 0.326 nan 8.290 nan 0.000 0.503 74 P HA -0.066 nan 4.420 nan 0.000 0.219 74 P C 1.134 178.432 177.300 -0.003 0.000 1.146 74 P CA 1.175 64.277 63.100 0.004 0.000 0.808 74 P CB 0.264 31.997 31.700 0.055 0.000 0.779 75 K N -0.808 119.589 120.400 -0.005 0.000 2.459 75 K HA 0.033 4.353 4.320 0.000 0.000 0.193 75 K C 0.376 176.964 176.600 -0.019 0.000 1.030 75 K CA 0.229 56.513 56.287 -0.005 0.000 1.026 75 K CB -0.145 32.355 32.500 -0.000 0.000 0.809 75 K HN 0.221 nan 8.250 nan 0.000 0.504 76 D N 1.085 121.461 120.400 -0.040 0.000 2.302 76 D HA -0.023 4.617 4.640 0.000 0.000 0.248 76 D C 0.914 177.184 176.300 -0.050 0.000 1.094 76 D CA 0.087 54.056 54.000 -0.051 0.000 0.897 76 D CB 1.767 42.519 40.800 -0.081 0.000 1.200 76 D HN -0.031 nan 8.370 nan 0.000 0.429 77 E N 1.184 121.360 120.200 -0.040 0.000 2.072 77 E HA -0.202 4.148 4.350 0.000 0.000 0.191 77 E C 0.217 176.785 176.600 -0.053 0.000 0.985 77 E CA 1.039 57.418 56.400 -0.034 0.000 0.801 77 E CB 0.118 29.805 29.700 -0.023 0.000 0.750 77 E HN 0.316 nan 8.360 nan 0.000 0.452 78 E N 0.915 121.075 120.200 -0.067 0.000 1.932 78 E HA 0.133 4.484 4.350 0.000 0.000 0.275 78 E C -0.805 175.705 176.600 -0.150 0.000 1.159 78 E CA -0.180 56.167 56.400 -0.089 0.000 0.905 78 E CB -0.156 29.498 29.700 -0.076 0.000 1.059 78 E HN 0.249 nan 8.360 nan 0.000 0.400 79 R N 1.889 122.289 120.500 -0.166 0.000 2.752 79 R HA 0.456 4.796 4.340 0.000 0.000 0.271 79 R C -0.833 175.346 176.300 -0.200 0.000 1.026 79 R CA -0.964 54.978 56.100 -0.264 0.000 0.901 79 R CB 0.710 30.888 30.300 -0.204 0.000 1.243 79 R HN 0.343 nan 8.270 nan 0.000 0.463 80 H N -0.296 118.686 119.070 -0.146 0.000 2.551 80 H HA 0.126 4.682 4.556 0.000 0.000 0.358 80 H C 1.072 176.279 175.328 -0.203 0.000 1.151 80 H CA -0.726 55.226 56.048 -0.160 0.000 1.374 80 H CB 1.769 31.489 29.762 -0.069 0.000 1.473 80 H HN 0.267 nan 8.280 nan 0.000 0.574 81 V N 2.394 122.186 119.914 -0.204 0.000 2.392 81 V HA -0.223 3.897 4.120 0.000 0.000 0.249 81 V C 2.252 178.310 176.094 -0.061 0.000 1.059 81 V CA 2.371 64.510 62.300 -0.267 0.000 1.051 81 V CB -0.676 30.733 31.823 -0.691 0.000 0.658 81 V HN 1.074 nan 8.190 nan 0.000 0.455 82 G N -0.735 108.060 108.800 -0.008 0.000 2.956 82 G HA2 -0.066 3.894 3.960 0.000 0.000 0.207 82 G HA3 -0.066 3.894 3.960 0.000 0.000 0.207 82 G C 0.139 175.046 174.900 0.012 0.000 1.162 82 G CA -0.087 45.049 45.100 0.060 0.000 0.796 82 G HN 0.448 nan 8.290 nan 0.000 0.527 83 D N 0.889 121.295 120.400 0.009 0.000 2.470 83 D HA 0.188 4.828 4.640 0.000 0.000 0.226 83 D C 1.193 177.557 176.300 0.107 0.000 1.196 83 D CA -0.047 53.964 54.000 0.019 0.000 0.979 83 D CB 1.029 41.739 40.800 -0.150 0.000 1.059 83 D HN 0.139 nan 8.370 nan 0.000 0.515 84 L N 1.103 122.456 121.223 0.216 0.000 2.629 84 L HA 0.219 4.559 4.340 0.000 0.000 0.230 84 L C 1.558 178.593 176.870 0.275 0.000 1.151 84 L CA -0.199 54.787 54.840 0.245 0.000 0.924 84 L CB -0.387 41.854 42.059 0.303 0.000 1.137 84 L HN 0.505 nan 8.230 nan 0.000 0.457 85 G N 0.785 109.745 108.800 0.267 0.000 2.498 85 G HA2 -0.252 3.708 3.960 0.000 0.000 0.251 85 G HA3 -0.252 3.708 3.960 0.000 0.000 0.251 85 G C -0.239 174.791 174.900 0.217 0.000 1.170 85 G CA -0.433 44.795 45.100 0.213 0.000 0.944 85 G HN 0.281 nan 8.290 nan 0.000 0.567 86 N N 0.012 118.796 118.700 0.140 0.000 2.362 86 N HA 0.647 5.387 4.740 0.000 0.000 0.299 86 N C 0.011 175.529 175.510 0.013 0.000 1.170 86 N CA 0.285 53.395 53.050 0.099 0.000 0.825 86 N CB 2.136 40.663 38.487 0.066 0.000 1.299 86 N HN 1.300 nan 8.380 nan 0.000 0.502 87 V N -1.717 118.173 119.914 -0.041 0.000 2.815 87 V HA 0.698 4.818 4.120 0.000 0.000 0.314 87 V C -0.004 176.077 176.094 -0.021 0.000 1.064 87 V CA -0.488 61.720 62.300 -0.153 0.000 0.952 87 V CB 1.664 33.230 31.823 -0.429 0.000 1.020 87 V HN 0.523 nan 8.190 nan 0.000 0.439 88 T N 3.306 117.842 114.554 -0.031 0.000 2.770 88 T HA 0.759 5.109 4.350 0.000 0.000 0.283 88 T C 0.080 174.797 174.700 0.029 0.000 0.988 88 T CA 0.130 62.243 62.100 0.021 0.000 0.957 88 T CB 1.208 70.075 68.868 -0.001 0.000 0.930 88 T HN 1.332 nan 8.240 nan 0.000 0.443 89 A N 3.439 126.316 122.820 0.095 0.000 2.310 89 A HA 0.635 4.955 4.320 0.000 0.000 0.299 89 A C 0.355 177.964 177.584 0.041 0.000 1.147 89 A CA -0.845 51.226 52.037 0.057 0.000 0.818 89 A CB 0.317 19.361 19.000 0.073 0.000 1.096 89 A HN 0.870 nan 8.150 nan 0.000 0.495 90 D N 0.925 121.335 120.400 0.017 0.000 2.440 90 D HA 0.205 4.845 4.640 0.000 0.000 0.269 90 D C 0.845 177.155 176.300 0.016 0.000 1.249 90 D CA -0.204 53.803 54.000 0.013 0.000 1.055 90 D CB 0.322 41.124 40.800 0.003 0.000 1.104 90 D HN 0.386 nan 8.370 nan 0.000 0.561 91 K N -1.274 119.133 120.400 0.012 0.000 2.442 91 K HA -0.031 4.289 4.320 0.000 0.000 0.198 91 K C 0.271 176.878 176.600 0.010 0.000 1.042 91 K CA 1.167 57.461 56.287 0.012 0.000 0.958 91 K CB -0.163 32.342 32.500 0.009 0.000 0.766 91 K HN 0.227 nan 8.250 nan 0.000 0.474 92 D N 0.376 120.779 120.400 0.006 0.000 2.340 92 D HA 0.131 4.771 4.640 0.000 0.000 0.217 92 D C 0.684 176.984 176.300 -0.000 0.000 1.081 92 D CA 0.720 54.721 54.000 0.002 0.000 0.842 92 D CB 0.543 41.343 40.800 -0.001 0.000 0.934 92 D HN 0.457 nan 8.370 nan 0.000 0.511 93 G N 0.595 109.397 108.800 0.004 0.000 2.136 93 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 93 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 93 G C 0.264 175.151 174.900 -0.022 0.000 0.989 93 G CA 0.135 45.233 45.100 -0.003 0.000 0.682 93 G HN 0.280 nan 8.290 nan 0.000 0.522 94 V N 0.641 120.545 119.914 -0.017 0.000 2.394 94 V HA 0.765 4.885 4.120 0.000 0.000 0.282 94 V C 0.596 176.671 176.094 -0.033 0.000 1.031 94 V CA -0.202 62.081 62.300 -0.029 0.000 0.881 94 V CB 1.623 33.434 31.823 -0.020 0.000 0.982 94 V HN 1.120 nan 8.190 nan 0.000 0.451 95 A N 3.468 126.255 122.820 -0.056 0.000 2.256 95 A HA 0.534 4.854 4.320 0.000 0.000 0.317 95 A C -0.237 177.301 177.584 -0.077 0.000 1.318 95 A CA -0.571 51.423 52.037 -0.072 0.000 0.894 95 A CB 0.122 19.054 19.000 -0.114 0.000 1.165 95 A HN 0.769 nan 8.150 nan 0.000 0.525 96 D N 3.168 123.536 120.400 -0.055 0.000 2.494 96 D HA 0.228 4.868 4.640 0.000 0.000 0.217 96 D C 0.130 176.400 176.300 -0.050 0.000 1.153 96 D CA 0.247 54.226 54.000 -0.035 0.000 0.954 96 D CB 1.043 41.837 40.800 -0.010 0.000 1.034 96 D HN 0.235 nan 8.370 nan 0.000 0.518 97 V N 1.502 121.363 119.914 -0.089 0.000 2.655 97 V HA 0.158 4.278 4.120 0.000 0.000 0.300 97 V C 0.835 176.921 176.094 -0.013 0.000 1.044 97 V CA 0.305 62.521 62.300 -0.139 0.000 1.095 97 V CB 1.333 32.986 31.823 -0.283 0.000 0.952 97 V HN 0.430 nan 8.190 nan 0.000 0.485 98 S N 5.502 121.192 115.700 -0.017 0.000 2.446 98 S HA 0.605 5.075 4.470 0.000 0.000 0.230 98 S C -1.086 173.534 174.600 0.034 0.000 1.051 98 S CA -0.462 57.767 58.200 0.048 0.000 1.113 98 S CB 0.061 63.274 63.200 0.021 0.000 1.184 98 S HN 0.551 nan 8.310 nan 0.000 0.435 99 I N 2.763 123.379 120.570 0.076 0.000 2.828 99 I HA 0.555 4.725 4.170 0.000 0.000 0.302 99 I C -0.462 175.722 176.117 0.111 0.000 1.101 99 I CA -0.652 60.699 61.300 0.085 0.000 1.031 99 I CB 2.314 40.384 38.000 0.118 0.000 1.231 99 I HN 0.556 nan 8.210 nan 0.000 0.427 100 E N 3.671 123.929 120.200 0.096 0.000 2.248 100 E HA 0.476 4.826 4.350 0.000 0.000 0.267 100 E C -1.969 174.695 176.600 0.107 0.000 0.877 100 E CA -0.519 55.943 56.400 0.102 0.000 0.759 100 E CB 2.388 32.128 29.700 0.066 0.000 1.182 100 E HN 0.579 nan 8.360 nan 0.000 0.418 101 D N 1.423 121.899 120.400 0.127 0.000 2.857 101 D HA 0.306 4.946 4.640 0.000 0.000 0.227 101 D C -0.734 175.635 176.300 0.115 0.000 1.192 101 D CA -0.423 53.649 54.000 0.120 0.000 0.857 101 D CB 2.154 43.042 40.800 0.148 0.000 1.645 101 D HN 0.214 nan 8.370 nan 0.000 0.482 102 S N 0.980 116.736 115.700 0.094 0.000 2.559 102 S HA 0.111 4.581 4.470 0.000 0.000 0.226 102 S C 1.256 175.917 174.600 0.102 0.000 1.000 102 S CA -0.215 58.038 58.200 0.087 0.000 0.948 102 S CB 0.597 63.834 63.200 0.062 0.000 0.870 102 S HN 0.389 nan 8.310 nan 0.000 0.497 103 V N 2.306 122.291 119.914 0.118 0.000 2.492 103 V HA 0.189 4.309 4.120 0.000 0.000 0.241 103 V C 1.131 177.355 176.094 0.217 0.000 1.041 103 V CA 0.504 62.898 62.300 0.156 0.000 1.057 103 V CB -0.356 31.522 31.823 0.092 0.000 0.711 103 V HN 0.530 nan 8.190 nan 0.000 0.468 104 I N -1.199 119.474 120.570 0.171 0.000 3.194 104 I HA 0.452 4.622 4.170 0.000 0.000 0.283 104 I C 0.207 176.437 176.117 0.187 0.000 1.199 104 I CA 0.477 61.896 61.300 0.198 0.000 1.328 104 I CB 0.609 38.717 38.000 0.180 0.000 1.404 104 I HN 0.139 nan 8.210 nan 0.000 0.618 105 S N 1.438 117.239 115.700 0.169 0.000 2.588 105 S HA 0.530 5.000 4.470 0.000 0.000 0.269 105 S C -0.205 174.431 174.600 0.061 0.000 1.157 105 S CA -0.867 57.403 58.200 0.116 0.000 0.824 105 S CB 1.514 64.779 63.200 0.109 0.000 1.126 105 S HN 0.673 nan 8.310 nan 0.000 0.464 106 L N 2.395 123.642 121.223 0.040 0.000 2.700 106 L HA 0.384 4.724 4.340 0.000 0.000 0.234 106 L C 0.373 177.243 176.870 0.001 0.000 1.156 106 L CA -0.056 54.780 54.840 -0.006 0.000 0.946 106 L CB -0.026 42.036 42.059 0.004 0.000 1.216 106 L HN 0.662 nan 8.230 nan 0.000 0.493 107 S N -1.808 113.905 115.700 0.021 0.000 2.615 107 S HA 0.806 5.276 4.470 0.000 0.000 0.269 107 S C -0.062 174.556 174.600 0.030 0.000 1.161 107 S CA -0.129 58.081 58.200 0.017 0.000 0.817 107 S CB 1.929 65.138 63.200 0.014 0.000 1.131 107 S HN 0.336 nan 8.310 nan 0.000 0.467 108 G N 1.454 110.268 108.800 0.025 0.000 2.645 108 G HA2 -0.180 3.780 3.960 0.000 0.000 0.239 108 G HA3 -0.180 3.780 3.960 0.000 0.000 0.239 108 G C -0.075 174.864 174.900 0.064 0.000 1.331 108 G CA 0.603 45.718 45.100 0.025 0.000 0.890 108 G HN 0.827 nan 8.290 nan 0.000 0.572 109 D N -0.228 120.205 120.400 0.054 0.000 2.218 109 D HA 0.002 4.642 4.640 0.000 0.000 0.204 109 D C 1.689 178.206 176.300 0.362 0.000 0.976 109 D CA 1.525 55.613 54.000 0.147 0.000 0.853 109 D CB -0.193 40.660 40.800 0.088 0.000 0.939 109 D HN 0.629 nan 8.370 nan 0.000 0.481 110 H N -0.932 118.219 119.070 0.135 0.000 2.524 110 H HA 0.230 4.786 4.556 0.000 0.000 0.299 110 H C 0.129 175.630 175.328 0.289 0.000 1.074 110 H CA -0.889 55.297 56.048 0.229 0.000 1.115 110 H CB 0.245 30.069 29.762 0.104 0.000 1.522 110 H HN 0.029 nan 8.280 nan 0.000 0.543 111 C N 2.201 121.667 119.300 0.277 0.000 2.648 111 C HA 0.055 4.515 4.460 0.000 0.000 0.419 111 C C 1.979 176.932 174.990 -0.061 0.000 1.352 111 C CA -0.212 58.857 59.018 0.085 0.000 1.816 111 C CB -1.170 26.586 27.740 0.026 0.000 2.598 111 C HN 0.739 nan 8.230 nan 0.000 0.598 112 I N 4.814 125.298 120.570 -0.143 0.000 4.018 112 I HA 0.341 4.511 4.170 0.000 0.000 0.337 112 I C 0.214 176.131 176.117 -0.332 0.000 1.327 112 I CA -0.268 60.842 61.300 -0.316 0.000 1.100 112 I CB -0.414 37.436 38.000 -0.251 0.000 1.025 112 I HN 0.352 nan 8.210 nan 0.000 0.396 113 I N 3.786 124.203 120.570 -0.255 0.000 2.683 113 I HA 0.104 4.274 4.170 0.000 0.000 0.286 113 I C 1.572 177.576 176.117 -0.189 0.000 1.175 113 I CA 1.401 62.571 61.300 -0.217 0.000 1.429 113 I CB -0.287 37.627 38.000 -0.144 0.000 1.371 113 I HN 0.616 nan 8.210 nan 0.000 0.569 114 G N 6.066 114.768 108.800 -0.163 0.000 2.159 114 G HA2 -0.260 3.700 3.960 0.000 0.000 0.256 114 G HA3 -0.260 3.700 3.960 0.000 0.000 0.256 114 G C 0.612 175.430 174.900 -0.137 0.000 0.977 114 G CA -0.091 44.936 45.100 -0.121 0.000 0.652 114 G HN 0.602 nan 8.290 nan 0.000 0.531 115 R N -0.601 119.774 120.500 -0.208 0.000 2.719 115 R HA 0.695 5.035 4.340 0.000 0.000 0.233 115 R C -0.434 175.785 176.300 -0.136 0.000 1.257 115 R CA -0.292 55.679 56.100 -0.215 0.000 1.109 115 R CB 0.611 30.674 30.300 -0.395 0.000 1.447 115 R HN 0.115 nan 8.270 nan 0.000 0.537 116 T N 1.575 116.078 114.554 -0.085 0.000 2.807 116 T HA 0.309 4.659 4.350 0.000 0.000 0.279 116 T C -0.945 173.735 174.700 -0.033 0.000 0.993 116 T CA -0.596 61.477 62.100 -0.046 0.000 0.970 116 T CB 1.131 69.990 68.868 -0.017 0.000 0.950 116 T HN 0.161 nan 8.240 nan 0.000 0.441 117 L N 5.214 126.406 121.223 -0.052 0.000 2.312 117 L HA 0.718 5.058 4.340 0.000 0.000 0.281 117 L C -0.966 175.829 176.870 -0.124 0.000 1.070 117 L CA -0.150 54.637 54.840 -0.089 0.000 0.805 117 L CB 0.901 42.927 42.059 -0.054 0.000 1.174 117 L HN 0.418 nan 8.230 nan 0.000 0.434 118 V N 5.536 125.356 119.914 -0.157 0.000 2.656 118 V HA 0.530 4.650 4.120 0.000 0.000 0.307 118 V C -0.648 175.347 176.094 -0.165 0.000 1.051 118 V CA -0.777 61.393 62.300 -0.217 0.000 0.893 118 V CB 1.926 33.504 31.823 -0.409 0.000 0.999 118 V HN 0.591 nan 8.190 nan 0.000 0.426 119 V N 4.556 124.403 119.914 -0.110 0.000 2.513 119 V HA 0.615 4.735 4.120 0.000 0.000 0.299 119 V C -0.548 175.502 176.094 -0.073 0.000 1.035 119 V CA -0.170 62.157 62.300 0.045 0.000 0.889 119 V CB 1.509 33.415 31.823 0.138 0.000 0.988 119 V HN 0.922 nan 8.190 nan 0.000 0.440 120 H N 3.220 122.363 119.070 0.121 0.000 2.615 120 H HA 0.343 4.899 4.556 0.000 0.000 0.346 120 H C 0.607 176.080 175.328 0.241 0.000 1.200 120 H CA 0.018 56.156 56.048 0.149 0.000 1.264 120 H CB 2.098 31.959 29.762 0.166 0.000 1.699 120 H HN 0.851 nan 8.280 nan 0.000 0.567 121 E N 0.867 121.281 120.200 0.356 0.000 2.077 121 E HA -0.099 4.251 4.350 0.000 0.000 0.193 121 E C -0.317 176.433 176.600 0.249 0.000 0.989 121 E CA 1.288 57.858 56.400 0.284 0.000 0.800 121 E CB 0.391 30.203 29.700 0.187 0.000 0.746 121 E HN 0.375 nan 8.360 nan 0.000 0.452 122 K N -0.972 119.524 120.400 0.161 0.000 2.409 122 K HA 0.549 4.869 4.320 0.000 0.000 0.252 122 K C -1.051 175.540 176.600 -0.016 0.000 1.036 122 K CA -0.629 55.660 56.287 0.004 0.000 0.871 122 K CB 1.716 34.232 32.500 0.027 0.000 1.374 122 K HN 0.041 nan 8.250 nan 0.000 0.459 123 A N 1.112 123.895 122.820 -0.062 0.000 2.483 123 A HA 0.017 4.337 4.320 0.000 0.000 0.238 123 A C -0.290 177.320 177.584 0.042 0.000 1.070 123 A CA 0.198 52.224 52.037 -0.018 0.000 0.770 123 A CB 0.034 19.017 19.000 -0.027 0.000 1.008 123 A HN 0.648 nan 8.150 nan 0.000 0.497 124 D N 1.046 121.504 120.400 0.096 0.000 2.277 124 D HA 0.162 4.802 4.640 0.000 0.000 0.249 124 D C 0.288 176.669 176.300 0.135 0.000 1.134 124 D CA -0.248 53.852 54.000 0.167 0.000 0.863 124 D CB 1.054 42.048 40.800 0.323 0.000 1.143 124 D HN 0.519 nan 8.370 nan 0.000 0.458 125 D N 3.871 124.337 120.400 0.110 0.000 2.349 125 D HA -0.066 4.574 4.640 0.000 0.000 0.224 125 D C 1.186 177.549 176.300 0.106 0.000 1.029 125 D CA -0.059 53.991 54.000 0.083 0.000 0.879 125 D CB -0.527 40.301 40.800 0.047 0.000 0.906 125 D HN 0.567 nan 8.370 nan 0.000 0.528 126 L N -1.495 119.838 121.223 0.183 0.000 4.232 126 L HA -0.223 4.117 4.340 0.000 0.000 0.415 126 L C 1.298 178.219 176.870 0.084 0.000 1.168 126 L CA 0.206 55.116 54.840 0.117 0.000 0.966 126 L CB -2.227 39.861 42.059 0.047 0.000 2.052 126 L HN 0.430 nan 8.230 nan 0.000 0.887 127 G N -0.539 108.375 108.800 0.190 0.000 2.157 127 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 127 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 127 G C 0.566 175.496 174.900 0.050 0.000 0.979 127 G CA 0.515 45.691 45.100 0.127 0.000 0.650 127 G HN 0.501 nan 8.290 nan 0.000 0.529 128 K N 0.264 120.690 120.400 0.044 0.000 2.437 128 K HA 0.333 4.653 4.320 0.000 0.000 0.205 128 K C 1.994 178.605 176.600 0.018 0.000 1.026 128 K CA 0.327 56.627 56.287 0.022 0.000 1.153 128 K CB 0.671 33.181 32.500 0.017 0.000 0.863 128 K HN 0.272 nan 8.250 nan 0.000 0.502 129 G N 0.458 109.270 108.800 0.020 0.000 2.985 129 G HA2 0.080 4.040 3.960 0.000 0.000 0.209 129 G HA3 0.080 4.040 3.960 0.000 0.000 0.209 129 G C 0.936 175.839 174.900 0.005 0.000 1.165 129 G CA 0.316 45.423 45.100 0.011 0.000 0.776 129 G HN 0.369 nan 8.290 nan 0.000 0.541 130 G N 0.097 108.900 108.800 0.004 0.000 2.143 130 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 130 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 130 G C 0.069 174.968 174.900 -0.001 0.000 0.991 130 G CA 0.506 45.607 45.100 0.001 0.000 0.689 130 G HN 1.152 nan 8.290 nan 0.000 0.522 131 N N -1.679 117.019 118.700 -0.003 0.000 2.853 131 N HA 0.433 5.173 4.740 0.000 0.000 0.258 131 N C 0.556 176.060 175.510 -0.010 0.000 1.444 131 N CA -0.332 52.714 53.050 -0.006 0.000 0.837 131 N CB 0.493 38.975 38.487 -0.007 0.000 1.489 131 N HN 0.045 nan 8.380 nan 0.000 0.529 132 E N -0.379 119.814 120.200 -0.011 0.000 2.085 132 E HA -0.269 4.081 4.350 0.000 0.000 0.194 132 E C 0.836 177.419 176.600 -0.027 0.000 0.994 132 E CA 1.432 57.824 56.400 -0.014 0.000 0.801 132 E CB 0.078 29.771 29.700 -0.013 0.000 0.743 132 E HN 0.647 nan 8.360 nan 0.000 0.453 133 E N 0.211 120.391 120.200 -0.034 0.000 2.110 133 E HA -0.168 4.182 4.350 0.000 0.000 0.193 133 E C 1.931 178.481 176.600 -0.084 0.000 0.988 133 E CA 1.306 57.671 56.400 -0.058 0.000 0.804 133 E CB -0.388 29.284 29.700 -0.047 0.000 0.745 133 E HN 0.138 nan 8.360 nan 0.000 0.458 134 S N -0.975 114.694 115.700 -0.051 0.000 2.383 134 S HA -0.174 4.296 4.470 0.000 0.000 0.229 134 S C 1.950 176.537 174.600 -0.021 0.000 1.030 134 S CA 2.049 60.226 58.200 -0.039 0.000 1.002 134 S CB -0.700 62.501 63.200 0.001 0.000 0.829 134 S HN 0.595 nan 8.310 nan 0.000 0.467 135 T N -1.844 112.704 114.554 -0.009 0.000 3.160 135 T HA 0.229 4.579 4.350 0.000 0.000 0.257 135 T C 1.391 176.114 174.700 0.038 0.000 1.147 135 T CA 0.353 62.468 62.100 0.025 0.000 1.064 135 T CB -0.036 68.839 68.868 0.011 0.000 0.949 135 T HN 0.392 nan 8.240 nan 0.000 0.526 136 K N 0.721 121.091 120.400 -0.050 0.000 2.325 136 K HA 0.120 4.440 4.320 0.000 0.000 0.203 136 K C 1.917 178.312 176.600 -0.342 0.000 1.128 136 K CA 1.159 57.399 56.287 -0.079 0.000 0.931 136 K CB 0.547 32.979 32.500 -0.113 0.000 1.125 136 K HN 0.467 nan 8.250 nan 0.000 0.487 137 T N -3.320 110.925 114.554 -0.515 0.000 3.058 137 T HA 0.228 4.578 4.350 0.000 0.000 0.278 137 T C 1.128 175.395 174.700 -0.722 0.000 0.974 137 T CA 0.380 62.074 62.100 -0.677 0.000 0.893 137 T CB 1.034 69.692 68.868 -0.350 0.000 1.138 137 T HN 0.304 nan 8.240 nan 0.000 0.529 138 G N 2.716 111.057 108.800 -0.764 0.000 2.168 138 G HA2 -0.352 3.608 3.960 0.000 0.000 0.257 138 G HA3 -0.352 3.608 3.960 0.000 0.000 0.257 138 G C 0.421 175.262 174.900 -0.099 0.000 0.997 138 G CA 0.156 45.091 45.100 -0.275 0.000 0.708 138 G HN 0.656 nan 8.290 nan 0.000 0.520 139 N N -2.247 116.377 118.700 -0.126 0.000 2.725 139 N HA -0.261 4.479 4.740 0.000 0.000 0.249 139 N C 1.366 176.852 175.510 -0.041 0.000 1.103 139 N CA 1.456 54.470 53.050 -0.061 0.000 0.707 139 N CB -1.323 37.148 38.487 -0.028 0.000 1.043 139 N HN 1.540 nan 8.380 nan 0.000 0.553 140 A N -0.163 122.606 122.820 -0.085 0.000 2.238 140 A HA 0.443 4.763 4.320 0.000 0.000 0.208 140 A C 1.566 179.154 177.584 0.007 0.000 1.177 140 A CA 1.598 53.589 52.037 -0.076 0.000 0.804 140 A CB -0.152 18.732 19.000 -0.195 0.000 0.823 140 A HN 1.149 nan 8.150 nan 0.000 0.482 141 G N -0.272 108.548 108.800 0.034 0.000 2.562 141 G HA2 -0.123 3.837 3.960 0.000 0.000 0.250 141 G HA3 -0.123 3.837 3.960 0.000 0.000 0.250 141 G C 0.413 175.477 174.900 0.274 0.000 1.269 141 G CA 0.328 45.503 45.100 0.125 0.000 0.919 141 G HN 1.746 nan 8.290 nan 0.000 0.574 142 S N -0.303 115.528 115.700 0.218 0.000 2.589 142 S HA 0.538 5.008 4.470 0.000 0.000 0.265 142 S C 0.475 175.193 174.600 0.197 0.000 1.342 142 S CA 0.382 58.697 58.200 0.190 0.000 1.005 142 S CB 0.936 64.197 63.200 0.102 0.000 0.909 142 S HN 0.811 nan 8.310 nan 0.000 0.555 143 R N 1.406 121.926 120.500 0.033 0.000 2.204 143 R HA 0.332 4.672 4.340 0.000 0.000 0.341 143 R C 0.573 176.810 176.300 -0.105 0.000 1.035 143 R CA -0.285 55.709 56.100 -0.176 0.000 0.887 143 R CB 0.303 30.480 30.300 -0.206 0.000 1.114 143 R HN 0.640 nan 8.270 nan 0.000 0.473 144 L N 1.373 122.540 121.223 -0.092 0.000 2.131 144 L HA 0.121 4.461 4.340 0.000 0.000 0.206 144 L C 0.882 177.712 176.870 -0.067 0.000 1.087 144 L CA 0.773 55.583 54.840 -0.049 0.000 0.767 144 L CB -0.006 42.033 42.059 -0.033 0.000 0.917 144 L HN 0.597 nan 8.230 nan 0.000 0.441 145 A N -1.257 121.508 122.820 -0.093 0.000 2.612 145 A HA 0.618 4.938 4.320 0.000 0.000 0.293 145 A C -1.143 176.383 177.584 -0.097 0.000 1.075 145 A CA -0.513 51.478 52.037 -0.076 0.000 0.680 145 A CB 1.332 20.300 19.000 -0.053 0.000 1.279 145 A HN 0.256 nan 8.150 nan 0.000 0.411 146 c N -1.031 117.522 118.600 -0.079 0.000 3.321 146 c HA 1.056 5.626 4.570 0.000 0.000 0.329 146 c C 0.076 174.134 174.090 -0.053 0.000 1.394 146 c CA -0.068 56.210 56.329 -0.086 0.000 1.291 146 c CB 1.208 43.644 42.510 -0.124 0.000 1.606 146 c HN 2.470 nan 8.230 nan 0.000 0.463 147 G N -0.224 108.549 108.800 -0.045 0.000 2.646 147 G HA2 0.624 4.584 3.960 0.000 0.000 0.291 147 G HA3 0.624 4.584 3.960 0.000 0.000 0.291 147 G C -1.705 173.177 174.900 -0.030 0.000 1.445 147 G CA -0.483 44.600 45.100 -0.028 0.000 0.814 147 G HN 1.265 nan 8.290 nan 0.000 0.495 148 V N 1.123 121.019 119.914 -0.029 0.000 2.546 148 V HA 0.316 4.436 4.120 0.000 0.000 0.284 148 V C 0.552 176.616 176.094 -0.051 0.000 1.050 148 V CA -0.370 61.905 62.300 -0.043 0.000 0.981 148 V CB 1.354 33.155 31.823 -0.037 0.000 0.990 148 V HN 0.545 nan 8.190 nan 0.000 0.474 149 I N 4.178 124.690 120.570 -0.096 0.000 2.436 149 I HA 0.427 4.597 4.170 0.000 0.000 0.289 149 I C 0.936 176.976 176.117 -0.129 0.000 1.083 149 I CA 0.626 61.840 61.300 -0.143 0.000 1.372 149 I CB 0.654 38.458 38.000 -0.326 0.000 1.408 149 I HN 0.750 nan 8.210 nan 0.000 0.516 150 G N 6.535 115.288 108.800 -0.079 0.000 2.473 150 G HA2 0.666 4.626 3.960 0.000 0.000 0.321 150 G HA3 0.666 4.626 3.960 0.000 0.000 0.321 150 G C -0.524 174.349 174.900 -0.046 0.000 1.200 150 G CA -0.810 44.255 45.100 -0.058 0.000 0.963 150 G HN 0.459 nan 8.290 nan 0.000 0.483 151 I N 1.206 121.754 120.570 -0.037 0.000 2.618 151 I HA 0.328 4.498 4.170 0.000 0.000 0.284 151 I C 0.921 177.038 176.117 -0.001 0.000 1.146 151 I CA 0.098 61.386 61.300 -0.020 0.000 1.425 151 I CB 1.119 39.109 38.000 -0.017 0.000 1.383 151 I HN 0.492 nan 8.210 nan 0.000 0.562 152 A N 6.353 129.182 122.820 0.015 0.000 2.330 152 A HA 0.472 4.793 4.320 0.000 0.000 0.329 152 A C -0.281 177.321 177.584 0.029 0.000 1.135 152 A CA -0.569 51.483 52.037 0.024 0.000 0.817 152 A CB 1.344 20.365 19.000 0.036 0.000 1.269 152 A HN 0.742 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.817 119.800 0.028 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481