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 3hks_1_A DATA FIRST_RESID 16 DATA SEQUENCE SKTYPQSAGN IRKGGHIVIK NRPCKVVEVS TSKTGKHGHA KCHFVAIDIF DATA SEQUENCE TAKKLEDIVP SSHNCDVPHV NRVDYQLIDI TEDGFVSLLT DSGGTKDDLK DATA SEQUENCE LPTDDGLTAQ MRLGFDEGKD IVVSVMSSMG EEQICAVKEV GGGK 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.715 174.600 0.191 0.000 1.055 16 S CA 0.000 58.276 58.200 0.127 0.000 1.107 16 S CB 0.000 63.242 63.200 0.070 0.000 0.593 17 K N 1.816 122.308 120.400 0.153 0.000 2.365 17 K HA 0.173 4.515 4.320 0.035 0.000 0.197 17 K C 0.457 177.170 176.600 0.187 0.000 1.042 17 K CA 1.248 57.643 56.287 0.179 0.000 0.987 17 K CB 0.499 33.056 32.500 0.094 0.000 0.779 17 K HN 0.664 nan 8.250 nan 0.000 0.484 18 T N -2.150 112.469 114.554 0.108 0.000 2.883 18 T HA 0.496 4.868 4.350 0.035 0.000 0.296 18 T C -0.986 173.715 174.700 0.002 0.000 1.117 18 T CA -1.032 61.024 62.100 -0.072 0.000 1.006 18 T CB 1.186 69.988 68.868 -0.110 0.000 1.191 18 T HN 0.096 nan 8.240 nan 0.000 0.508 19 Y N -1.139 119.062 120.300 -0.165 0.000 2.545 19 Y HA 0.831 5.402 4.550 0.035 0.000 0.348 19 Y C -3.114 172.743 175.900 -0.072 0.000 1.002 19 Y CA -3.330 54.714 58.100 -0.093 0.000 1.039 19 Y CB 1.230 39.626 38.460 -0.106 0.000 1.271 19 Y HN 0.484 nan 8.280 nan 0.000 0.467 20 P HA 0.240 nan 4.420 nan 0.000 0.286 20 P C -1.514 175.844 177.300 0.096 0.000 1.269 20 P CA -0.285 62.835 63.100 0.034 0.000 0.787 20 P CB 2.032 33.755 31.700 0.037 0.000 0.920 21 Q N 1.904 121.727 119.800 0.038 0.000 2.309 21 Q HA 0.386 4.748 4.340 0.035 0.000 0.273 21 Q C -0.696 175.335 176.000 0.052 0.000 1.040 21 Q CA -0.647 55.201 55.803 0.075 0.000 0.834 21 Q CB 1.896 30.699 28.738 0.108 0.000 1.345 21 Q HN 0.540 nan 8.270 nan 0.000 0.414 22 S N 1.774 117.517 115.700 0.071 0.000 2.549 22 S HA 0.210 4.701 4.470 0.035 0.000 0.286 22 S C 1.152 175.819 174.600 0.112 0.000 1.314 22 S CA 0.215 58.468 58.200 0.087 0.000 1.062 22 S CB 1.365 64.614 63.200 0.082 0.000 0.865 22 S HN 0.780 nan 8.310 nan 0.000 0.498 23 A N 3.793 126.706 122.820 0.155 0.000 1.986 23 A HA 0.044 4.385 4.320 0.035 0.000 0.220 23 A C 2.200 179.946 177.584 0.269 0.000 1.171 23 A CA 1.700 53.901 52.037 0.273 0.000 0.640 23 A CB -1.646 17.551 19.000 0.328 0.000 0.811 23 A HN 1.228 nan 8.150 nan 0.000 0.451 24 G N -0.891 108.002 108.800 0.156 0.000 2.509 24 G HA2 -0.187 3.794 3.960 0.035 0.000 0.218 24 G HA3 -0.187 3.794 3.960 0.035 0.000 0.218 24 G C 1.244 176.210 174.900 0.110 0.000 1.124 24 G CA 0.838 46.006 45.100 0.114 0.000 0.776 24 G HN 0.543 nan 8.290 nan 0.000 0.547 25 N N 0.086 118.854 118.700 0.113 0.000 2.373 25 N HA 0.083 4.844 4.740 0.035 0.000 0.181 25 N C 0.514 176.082 175.510 0.098 0.000 1.082 25 N CA -0.081 53.024 53.050 0.093 0.000 0.885 25 N CB 0.507 39.042 38.487 0.080 0.000 0.977 25 N HN 0.139 nan 8.380 nan 0.000 0.462 26 I N 2.297 122.946 120.570 0.131 0.000 2.556 26 I HA 0.066 4.258 4.170 0.035 0.000 0.284 26 I C 0.648 176.852 176.117 0.144 0.000 1.114 26 I CA 0.280 61.642 61.300 0.103 0.000 1.418 26 I CB 0.283 38.299 38.000 0.027 0.000 1.394 26 I HN -0.177 nan 8.210 nan 0.000 0.552 27 R N 4.210 124.755 120.500 0.075 0.000 2.803 27 R HA 0.333 4.694 4.340 0.035 0.000 0.276 27 R C -0.270 176.050 176.300 0.033 0.000 0.978 27 R CA -1.218 54.921 56.100 0.065 0.000 0.939 27 R CB 1.715 32.039 30.300 0.041 0.000 1.179 27 R HN 0.493 nan 8.270 nan 0.000 0.472 28 K N 0.458 120.880 120.400 0.038 0.000 2.491 28 K HA 0.006 4.347 4.320 0.035 0.000 0.279 28 K C 0.693 177.272 176.600 -0.034 0.000 1.026 28 K CA 1.693 57.984 56.287 0.007 0.000 1.070 28 K CB 0.045 32.554 32.500 0.014 0.000 0.887 28 K HN 0.796 nan 8.250 nan 0.000 0.481 29 G N 2.418 111.167 108.800 -0.085 0.000 2.234 29 G HA2 -0.230 3.752 3.960 0.035 0.000 0.235 29 G HA3 -0.230 3.752 3.960 0.035 0.000 0.235 29 G C 0.424 175.194 174.900 -0.217 0.000 0.997 29 G CA -0.050 44.975 45.100 -0.126 0.000 0.623 29 G HN 0.959 nan 8.290 nan 0.000 0.514 30 G N -0.831 107.853 108.800 -0.193 0.000 2.535 30 G HA2 0.606 4.587 3.960 0.035 0.000 0.282 30 G HA3 0.606 4.587 3.960 0.035 0.000 0.282 30 G C -0.466 174.165 174.900 -0.449 0.000 1.350 30 G CA -0.201 44.774 45.100 -0.207 0.000 1.039 30 G HN 0.552 nan 8.290 nan 0.000 0.509 31 H N -1.898 117.112 119.070 -0.100 0.000 2.731 31 H HA 0.728 5.305 4.556 0.035 0.000 0.368 31 H C -0.535 174.658 175.328 -0.224 0.000 1.168 31 H CA -0.590 55.371 56.048 -0.145 0.000 1.181 31 H CB 2.457 32.145 29.762 -0.124 0.000 1.743 31 H HN 0.436 nan 8.280 nan 0.000 0.547 32 I N 0.886 121.391 120.570 -0.109 0.000 2.841 32 I HA 0.306 4.497 4.170 0.035 0.000 0.298 32 I C -1.325 174.704 176.117 -0.146 0.000 1.304 32 I CA -1.009 60.157 61.300 -0.222 0.000 1.019 32 I CB 1.865 39.624 38.000 -0.401 0.000 1.282 32 I HN 0.329 nan 8.210 nan 0.000 0.432 33 V N 7.225 127.050 119.914 -0.148 0.000 2.432 33 V HA 0.439 4.581 4.120 0.035 0.000 0.275 33 V C -0.049 176.001 176.094 -0.073 0.000 1.043 33 V CA -0.129 62.117 62.300 -0.090 0.000 0.925 33 V CB 1.128 32.903 31.823 -0.081 0.000 0.985 33 V HN 0.359 nan 8.190 nan 0.000 0.466 34 I N 5.492 126.038 120.570 -0.040 0.000 2.466 34 I HA 0.436 4.627 4.170 0.035 0.000 0.289 34 I C 0.146 176.263 176.117 -0.001 0.000 1.026 34 I CA -0.940 60.350 61.300 -0.017 0.000 1.078 34 I CB 1.867 39.863 38.000 -0.006 0.000 1.249 34 I HN 0.563 nan 8.210 nan 0.000 0.429 35 K N 5.231 125.633 120.400 0.003 0.000 3.156 35 K HA -0.286 4.055 4.320 0.035 0.000 0.266 35 K C 0.377 176.982 176.600 0.009 0.000 0.966 35 K CA 0.866 57.158 56.287 0.008 0.000 0.719 35 K CB -1.504 31.003 32.500 0.013 0.000 1.333 35 K HN 1.036 nan 8.250 nan 0.000 0.468 36 N N -0.138 118.565 118.700 0.004 0.000 2.741 36 N HA -0.203 4.559 4.740 0.035 0.000 0.251 36 N C -0.960 174.562 175.510 0.021 0.000 1.112 36 N CA 0.850 53.904 53.050 0.007 0.000 0.750 36 N CB -0.039 38.453 38.487 0.008 0.000 1.119 36 N HN 0.291 nan 8.380 nan 0.000 0.561 37 R N 0.544 121.057 120.500 0.023 0.000 2.494 37 R HA 0.454 4.815 4.340 0.035 0.000 0.305 37 R C -2.491 173.830 176.300 0.035 0.000 0.959 37 R CA -1.697 54.432 56.100 0.048 0.000 0.864 37 R CB 1.379 31.710 30.300 0.050 0.000 1.159 37 R HN 0.087 nan 8.270 nan 0.000 0.446 38 P HA 0.219 nan 4.420 nan 0.000 0.282 38 P C -0.576 176.729 177.300 0.009 0.000 1.274 38 P CA -0.256 62.854 63.100 0.016 0.000 0.770 38 P CB 0.584 32.295 31.700 0.019 0.000 0.867 39 C N 3.806 123.119 119.300 0.022 0.000 2.634 39 C HA 0.505 4.986 4.460 0.035 0.000 0.313 39 C C 0.358 175.379 174.990 0.051 0.000 1.198 39 C CA -0.672 58.359 59.018 0.022 0.000 1.605 39 C CB 1.763 29.495 27.740 -0.013 0.000 2.196 39 C HN 0.525 nan 8.230 nan 0.000 0.486 40 K N 1.524 121.921 120.400 -0.006 0.000 2.201 40 K HA 0.532 4.873 4.320 0.035 0.000 0.278 40 K C -0.708 175.790 176.600 -0.169 0.000 1.027 40 K CA -0.256 55.898 56.287 -0.221 0.000 0.909 40 K CB 0.732 33.103 32.500 -0.215 0.000 1.062 40 K HN 0.572 nan 8.250 nan 0.000 0.465 41 V N 6.182 125.969 119.914 -0.211 0.000 2.479 41 V HA -0.020 4.121 4.120 0.035 0.000 0.281 41 V C 1.140 177.200 176.094 -0.056 0.000 1.031 41 V CA -0.060 62.182 62.300 -0.096 0.000 1.038 41 V CB 0.795 32.569 31.823 -0.081 0.000 0.981 41 V HN 0.805 nan 8.190 nan 0.000 0.478 42 V N 1.508 121.417 119.914 -0.009 0.000 3.523 42 V HA 0.420 4.562 4.120 0.035 0.000 0.255 42 V C 0.502 176.609 176.094 0.021 0.000 1.226 42 V CA 0.379 62.677 62.300 -0.003 0.000 1.092 42 V CB -0.093 31.727 31.823 -0.006 0.000 0.817 42 V HN 0.817 nan 8.190 nan 0.000 0.458 43 E N 0.116 120.348 120.200 0.053 0.000 2.290 43 E HA 0.695 5.067 4.350 0.035 0.000 0.274 43 E C -1.786 174.871 176.600 0.095 0.000 0.889 43 E CA -0.551 55.881 56.400 0.053 0.000 0.760 43 E CB 3.083 32.803 29.700 0.034 0.000 1.206 43 E HN 0.127 nan 8.360 nan 0.000 0.419 44 V N 2.041 121.991 119.914 0.060 0.000 2.531 44 V HA 0.569 4.711 4.120 0.035 0.000 0.301 44 V C -0.392 175.674 176.094 -0.047 0.000 1.034 44 V CA -0.632 61.681 62.300 0.021 0.000 0.865 44 V CB 1.540 33.409 31.823 0.076 0.000 0.995 44 V HN 0.801 nan 8.190 nan 0.000 0.424 45 S N 2.374 118.012 115.700 -0.104 0.000 2.599 45 S HA 0.915 5.406 4.470 0.035 0.000 0.287 45 S C -0.410 174.107 174.600 -0.137 0.000 1.105 45 S CA -0.547 57.577 58.200 -0.128 0.000 0.899 45 S CB 2.361 65.461 63.200 -0.167 0.000 1.100 45 S HN 0.929 nan 8.310 nan 0.000 0.482 46 T N -1.095 113.379 114.554 -0.134 0.000 2.908 46 T HA 0.866 5.238 4.350 0.035 0.000 0.290 46 T C -0.315 174.309 174.700 -0.127 0.000 1.034 46 T CA -0.590 61.471 62.100 -0.065 0.000 1.010 46 T CB 1.315 70.159 68.868 -0.040 0.000 1.068 46 T HN 1.437 nan 8.240 nan 0.000 0.481 47 S N 0.452 116.143 115.700 -0.014 0.000 2.564 47 S HA 0.758 5.249 4.470 0.035 0.000 0.274 47 S C -1.303 173.310 174.600 0.022 0.000 1.124 47 S CA -1.056 57.132 58.200 -0.021 0.000 0.869 47 S CB 2.157 65.348 63.200 -0.015 0.000 1.105 47 S HN 1.078 nan 8.310 nan 0.000 0.472 48 K N 0.789 121.183 120.400 -0.011 0.000 2.482 48 K HA 0.436 4.777 4.320 0.035 0.000 0.251 48 K C -1.241 175.340 176.600 -0.031 0.000 0.936 48 K CA -0.418 55.857 56.287 -0.020 0.000 0.791 48 K CB 1.963 34.437 32.500 -0.043 0.000 1.213 48 K HN 0.721 nan 8.250 nan 0.000 0.428 49 T N 3.028 117.566 114.554 -0.026 0.000 2.840 49 T HA 0.290 4.662 4.350 0.035 0.000 0.276 49 T C 0.441 175.109 174.700 -0.053 0.000 0.912 49 T CA 0.818 62.901 62.100 -0.027 0.000 1.116 49 T CB 0.007 68.870 68.868 -0.008 0.000 0.895 49 T HN 0.930 nan 8.240 nan 0.000 0.570 50 G N 3.978 112.740 108.800 -0.064 0.000 2.697 50 G HA2 -0.298 3.683 3.960 0.035 0.000 0.240 50 G HA3 -0.298 3.683 3.960 0.035 0.000 0.240 50 G C 0.705 175.500 174.900 -0.176 0.000 1.346 50 G CA 0.117 45.157 45.100 -0.099 0.000 0.887 50 G HN 0.637 nan 8.290 nan 0.000 0.569 51 K N -0.315 119.898 120.400 -0.312 0.000 2.217 51 K HA 0.029 4.370 4.320 0.035 0.000 0.202 51 K C 1.539 177.814 176.600 -0.541 0.000 1.051 51 K CA 1.623 57.619 56.287 -0.485 0.000 0.952 51 K CB -0.039 32.035 32.500 -0.709 0.000 0.736 51 K HN 0.602 nan 8.250 nan 0.000 0.453 52 H N -0.474 118.539 119.070 -0.094 0.000 2.542 52 H HA 0.227 4.804 4.556 0.035 0.000 0.283 52 H C 0.843 176.011 175.328 -0.267 0.000 1.059 52 H CA -0.081 55.883 56.048 -0.139 0.000 1.162 52 H CB 0.122 29.832 29.762 -0.087 0.000 1.539 52 H HN 0.136 nan 8.280 nan 0.000 0.543 53 G N 0.220 108.902 108.800 -0.196 0.000 2.588 53 G HA2 0.265 4.247 3.960 0.035 0.000 0.281 53 G HA3 0.265 4.247 3.960 0.035 0.000 0.281 53 G C -0.914 173.712 174.900 -0.457 0.000 1.236 53 G CA -0.407 44.536 45.100 -0.261 0.000 0.969 53 G HN 0.336 nan 8.290 nan 0.000 0.504 54 H N -0.925 118.151 119.070 0.010 0.000 2.495 54 H HA 0.560 5.137 4.556 0.035 0.000 0.348 54 H C 0.537 175.860 175.328 -0.007 0.000 1.113 54 H CA -0.090 55.962 56.048 0.006 0.000 1.195 54 H CB 1.667 31.435 29.762 0.010 0.000 1.521 54 H HN 0.716 nan 8.280 nan 0.000 0.509 55 A N 3.047 125.922 122.820 0.090 0.000 2.531 55 A HA 0.155 4.496 4.320 0.035 0.000 0.236 55 A C -0.090 177.513 177.584 0.032 0.000 1.062 55 A CA -0.016 52.046 52.037 0.043 0.000 0.760 55 A CB -0.027 18.990 19.000 0.028 0.000 0.995 55 A HN 0.738 nan 8.150 nan 0.000 0.501 56 K N 0.926 121.339 120.400 0.022 0.000 2.164 56 K HA 0.477 4.818 4.320 0.035 0.000 0.258 56 K C -1.166 175.421 176.600 -0.020 0.000 0.951 56 K CA -0.465 55.800 56.287 -0.036 0.000 0.844 56 K CB 1.673 34.126 32.500 -0.078 0.000 1.099 56 K HN 0.658 nan 8.250 nan 0.000 0.435 57 C N 2.497 121.698 119.300 -0.165 0.000 2.295 57 C HA 0.317 4.798 4.460 0.035 0.000 0.331 57 C C -0.194 174.450 174.990 -0.577 0.000 1.280 57 C CA -0.783 58.021 59.018 -0.357 0.000 1.746 57 C CB -0.515 26.904 27.740 -0.536 0.000 2.328 57 C HN 0.709 nan 8.230 nan 0.000 0.521 58 H N 2.498 121.226 119.070 -0.569 0.000 2.541 58 H HA 0.356 4.933 4.556 0.035 0.000 0.316 58 H C -0.988 174.068 175.328 -0.455 0.000 1.043 58 H CA -0.189 55.623 56.048 -0.393 0.000 1.232 58 H CB 0.844 30.489 29.762 -0.195 0.000 1.406 58 H HN 0.487 nan 8.280 nan 0.000 0.469 59 F N 2.062 122.047 119.950 0.058 0.000 2.421 59 F HA 0.269 4.818 4.527 0.036 0.000 0.337 59 F C 0.272 176.085 175.800 0.022 0.000 1.105 59 F CA -0.835 57.181 58.000 0.027 0.000 1.049 59 F CB 1.504 40.505 39.000 0.000 0.000 1.139 59 F HN 0.160 nan 8.300 nan 0.000 0.479 60 V N 2.875 122.912 119.914 0.206 0.000 2.417 60 V HA 0.880 5.022 4.120 0.035 0.000 0.291 60 V C -0.238 175.912 176.094 0.093 0.000 1.024 60 V CA -0.708 61.663 62.300 0.118 0.000 0.861 60 V CB 1.151 33.016 31.823 0.069 0.000 0.985 60 V HN 0.938 nan 8.190 nan 0.000 0.436 61 A N 5.550 128.403 122.820 0.056 0.000 2.556 61 A HA 0.921 5.262 4.320 0.035 0.000 0.294 61 A C -1.347 176.240 177.584 0.004 0.000 1.091 61 A CA -0.573 51.472 52.037 0.013 0.000 0.704 61 A CB 1.717 20.706 19.000 -0.018 0.000 1.300 61 A HN 0.570 nan 8.150 nan 0.000 0.406 62 I N 2.050 122.613 120.570 -0.011 0.000 2.389 62 I HA 0.224 4.416 4.170 0.035 0.000 0.288 62 I C -0.234 175.879 176.117 -0.008 0.000 0.999 62 I CA -0.398 60.899 61.300 -0.006 0.000 1.129 62 I CB 1.349 39.343 38.000 -0.011 0.000 1.288 62 I HN 0.751 nan 8.210 nan 0.000 0.444 63 D N 6.388 126.791 120.400 0.006 0.000 2.520 63 D HA -0.051 4.611 4.640 0.035 0.000 0.243 63 D C 1.458 177.740 176.300 -0.029 0.000 1.160 63 D CA 0.141 54.148 54.000 0.012 0.000 0.877 63 D CB 1.038 41.866 40.800 0.047 0.000 1.150 63 D HN 0.598 nan 8.370 nan 0.000 0.494 64 I N 0.929 121.426 120.570 -0.123 0.000 3.001 64 I HA -0.110 4.081 4.170 0.035 0.000 0.268 64 I C 0.729 176.597 176.117 -0.415 0.000 1.267 64 I CA 0.653 61.779 61.300 -0.291 0.000 1.472 64 I CB -0.186 37.569 38.000 -0.409 0.000 1.089 64 I HN 0.101 nan 8.210 nan 0.000 0.468 65 F N 1.501 121.462 119.950 0.018 0.000 2.553 65 F HA 0.086 4.633 4.527 0.033 0.000 0.282 65 F C 2.644 178.449 175.800 0.008 0.000 1.089 65 F CA 1.105 59.111 58.000 0.010 0.000 1.411 65 F CB -0.485 38.518 39.000 0.004 0.000 1.125 65 F HN 0.116 nan 8.300 nan 0.000 0.610 66 T N -2.870 111.789 114.554 0.175 0.000 3.022 66 T HA 0.511 4.882 4.350 0.035 0.000 0.250 66 T C 1.527 176.263 174.700 0.060 0.000 1.060 66 T CA 0.509 62.672 62.100 0.104 0.000 1.013 66 T CB 0.199 69.120 68.868 0.088 0.000 0.982 66 T HN 0.332 nan 8.240 nan 0.000 0.508 67 A N 0.701 123.547 122.820 0.043 0.000 3.153 67 A HA -0.208 4.133 4.320 0.035 0.000 0.265 67 A C 0.427 178.024 177.584 0.021 0.000 1.212 67 A CA 1.370 53.420 52.037 0.022 0.000 1.018 67 A CB -2.570 16.442 19.000 0.021 0.000 1.130 67 A HN 0.678 nan 8.150 nan 0.000 0.873 68 K N 0.138 120.555 120.400 0.028 0.000 2.326 68 K HA 0.301 4.643 4.320 0.035 0.000 0.275 68 K C 0.310 176.922 176.600 0.021 0.000 1.018 68 K CA 0.116 56.417 56.287 0.025 0.000 0.962 68 K CB 0.640 33.157 32.500 0.029 0.000 0.953 68 K HN 0.440 nan 8.250 nan 0.000 0.475 69 K N 3.828 124.239 120.400 0.019 0.000 2.276 69 K HA 0.224 4.566 4.320 0.035 0.000 0.283 69 K C -0.951 175.663 176.600 0.023 0.000 1.044 69 K CA -0.192 56.106 56.287 0.020 0.000 0.944 69 K CB 0.411 32.922 32.500 0.019 0.000 1.012 69 K HN 0.421 nan 8.250 nan 0.000 0.472 70 L N 3.023 124.262 121.223 0.026 0.000 2.333 70 L HA 0.518 4.879 4.340 0.035 0.000 0.263 70 L C -0.637 176.260 176.870 0.045 0.000 1.014 70 L CA -0.875 53.983 54.840 0.030 0.000 0.820 70 L CB 2.400 44.474 42.059 0.025 0.000 1.352 70 L HN 0.735 nan 8.230 nan 0.000 0.421 71 E N 0.193 120.424 120.200 0.051 0.000 2.393 71 E HA 0.541 4.912 4.350 0.035 0.000 0.273 71 E C -1.784 174.864 176.600 0.081 0.000 0.918 71 E CA -0.817 55.629 56.400 0.077 0.000 0.773 71 E CB 2.945 32.682 29.700 0.062 0.000 1.275 71 E HN 0.328 nan 8.360 nan 0.000 0.451 72 D N 0.763 121.238 120.400 0.125 0.000 2.655 72 D HA 0.457 5.118 4.640 0.035 0.000 0.229 72 D C -1.503 174.834 176.300 0.062 0.000 1.229 72 D CA -0.460 53.607 54.000 0.112 0.000 0.807 72 D CB 1.765 42.666 40.800 0.169 0.000 1.514 72 D HN 0.326 nan 8.370 nan 0.000 0.444 73 I N 1.744 122.287 120.570 -0.046 0.000 2.418 73 I HA 0.453 4.644 4.170 0.035 0.000 0.287 73 I C -0.632 175.407 176.117 -0.131 0.000 1.008 73 I CA -0.861 60.303 61.300 -0.227 0.000 1.104 73 I CB 1.939 39.706 38.000 -0.387 0.000 1.264 73 I HN 0.008 nan 8.210 nan 0.000 0.438 74 V N 7.034 126.874 119.914 -0.123 0.000 2.638 74 V HA 0.400 4.541 4.120 0.035 0.000 0.306 74 V C -2.448 173.581 176.094 -0.108 0.000 1.052 74 V CA -2.116 60.164 62.300 -0.032 0.000 0.885 74 V CB 1.974 33.909 31.823 0.186 0.000 0.999 74 V HN 0.519 nan 8.190 nan 0.000 0.424 75 P HA 0.062 nan 4.420 nan 0.000 0.265 75 P C 1.007 178.273 177.300 -0.056 0.000 1.193 75 P CA 0.199 63.179 63.100 -0.199 0.000 0.765 75 P CB 0.617 32.014 31.700 -0.505 0.000 0.823 76 S N 1.308 117.005 115.700 -0.006 0.000 2.440 76 S HA -0.178 4.313 4.470 0.035 0.000 0.238 76 S C 1.609 176.259 174.600 0.084 0.000 1.010 76 S CA 1.538 59.769 58.200 0.050 0.000 0.972 76 S CB -1.094 62.135 63.200 0.048 0.000 0.774 76 S HN 0.538 nan 8.310 nan 0.000 0.501 77 S N -0.124 115.628 115.700 0.086 0.000 2.548 77 S HA 0.187 4.678 4.470 0.035 0.000 0.215 77 S C 0.262 174.993 174.600 0.218 0.000 0.976 77 S CA -0.532 57.740 58.200 0.119 0.000 0.908 77 S CB -0.405 62.839 63.200 0.074 0.000 0.781 77 S HN 0.538 nan 8.310 nan 0.000 0.519 78 H N 2.614 121.695 119.070 0.019 0.000 2.505 78 H HA 0.518 5.095 4.556 0.035 0.000 0.351 78 H C 0.004 175.350 175.328 0.031 0.000 1.151 78 H CA -0.997 55.062 56.048 0.019 0.000 1.339 78 H CB 0.314 30.087 29.762 0.018 0.000 1.483 78 H HN 0.216 nan 8.280 nan 0.000 0.558 79 N N 0.636 119.399 118.700 0.105 0.000 2.530 79 N HA 0.085 4.846 4.740 0.035 0.000 0.273 79 N C -0.405 175.137 175.510 0.054 0.000 1.173 79 N CA -0.091 52.995 53.050 0.060 0.000 0.967 79 N CB 0.676 39.173 38.487 0.017 0.000 1.109 79 N HN 0.395 nan 8.380 nan 0.000 0.453 80 C N 0.530 119.839 119.300 0.015 0.000 2.382 80 C HA 0.265 4.746 4.460 0.035 0.000 0.363 80 C C 0.362 175.293 174.990 -0.098 0.000 1.213 80 C CA -0.791 58.197 59.018 -0.051 0.000 2.363 80 C CB 0.614 28.275 27.740 -0.133 0.000 2.397 80 C HN 0.575 nan 8.230 nan 0.000 0.573 81 D N 1.446 121.774 120.400 -0.120 0.000 2.277 81 D HA 0.331 4.992 4.640 0.035 0.000 0.249 81 D C -0.549 175.586 176.300 -0.275 0.000 1.134 81 D CA 0.224 54.121 54.000 -0.172 0.000 0.863 81 D CB 1.297 42.027 40.800 -0.116 0.000 1.143 81 D HN 0.188 nan 8.370 nan 0.000 0.458 82 V N 5.562 125.192 119.914 -0.474 0.000 2.370 82 V HA 0.293 4.434 4.120 0.035 0.000 0.283 82 V C -2.057 173.647 176.094 -0.649 0.000 1.023 82 V CA -1.609 60.315 62.300 -0.626 0.000 0.857 82 V CB 1.774 33.022 31.823 -0.959 0.000 0.985 82 V HN 0.397 nan 8.190 nan 0.000 0.443 83 P HA 0.217 nan 4.420 nan 0.000 0.279 83 P C -0.583 176.590 177.300 -0.211 0.000 1.239 83 P CA -0.328 62.634 63.100 -0.230 0.000 0.789 83 P CB 0.591 32.220 31.700 -0.118 0.000 0.933 84 H N 0.975 120.047 119.070 0.004 0.000 2.848 84 H HA 0.192 4.769 4.556 0.035 0.000 0.341 84 H C -0.091 175.212 175.328 -0.043 0.000 1.060 84 H CA 0.270 56.354 56.048 0.060 0.000 1.444 84 H CB 0.573 30.392 29.762 0.096 0.000 1.446 84 H HN 0.140 nan 8.280 nan 0.000 0.583 85 V N 4.857 124.787 119.914 0.027 0.000 2.483 85 V HA 0.211 4.352 4.120 0.035 0.000 0.297 85 V C -0.145 175.939 176.094 -0.017 0.000 1.027 85 V CA -0.812 61.426 62.300 -0.103 0.000 0.855 85 V CB 1.688 33.247 31.823 -0.441 0.000 0.995 85 V HN 0.765 nan 8.190 nan 0.000 0.424 86 N N 2.746 121.455 118.700 0.015 0.000 2.272 86 N HA 0.718 5.479 4.740 0.035 0.000 0.305 86 N C -0.832 174.698 175.510 0.033 0.000 1.103 86 N CA -0.940 52.128 53.050 0.029 0.000 0.791 86 N CB 2.296 40.806 38.487 0.038 0.000 1.356 86 N HN 0.609 nan 8.380 nan 0.000 0.486 87 R N 1.850 122.364 120.500 0.024 0.000 2.476 87 R HA 0.591 4.952 4.340 0.035 0.000 0.305 87 R C -1.879 174.422 176.300 0.002 0.000 0.965 87 R CA -0.525 55.592 56.100 0.029 0.000 0.867 87 R CB 0.931 31.244 30.300 0.021 0.000 1.176 87 R HN 0.303 nan 8.270 nan 0.000 0.447 88 V N 3.596 123.514 119.914 0.006 0.000 2.588 88 V HA 0.303 4.444 4.120 0.035 0.000 0.304 88 V C -0.784 175.203 176.094 -0.178 0.000 1.042 88 V CA -0.970 61.247 62.300 -0.138 0.000 0.877 88 V CB 2.095 33.785 31.823 -0.222 0.000 0.996 88 V HN 0.737 nan 8.190 nan 0.000 0.425 89 D N 2.959 123.207 120.400 -0.253 0.000 2.225 89 D HA 0.556 5.218 4.640 0.035 0.000 0.248 89 D C -1.042 175.061 176.300 -0.328 0.000 1.096 89 D CA 0.313 54.221 54.000 -0.154 0.000 0.863 89 D CB 1.278 42.034 40.800 -0.073 0.000 1.156 89 D HN 0.427 nan 8.370 nan 0.000 0.450 90 Y N 0.142 120.452 120.300 0.017 0.000 2.512 90 Y HA 0.278 4.845 4.550 0.028 0.000 0.348 90 Y C 0.423 176.335 175.900 0.020 0.000 0.990 90 Y CA -1.041 57.069 58.100 0.016 0.000 1.033 90 Y CB 1.394 39.862 38.460 0.014 0.000 1.259 90 Y HN 0.066 nan 8.280 nan 0.000 0.461 91 Q N 2.136 122.043 119.800 0.179 0.000 2.314 91 Q HA 0.315 4.676 4.340 0.035 0.000 0.258 91 Q C -0.994 175.078 176.000 0.120 0.000 0.954 91 Q CA -0.704 55.174 55.803 0.125 0.000 0.890 91 Q CB 1.256 30.050 28.738 0.095 0.000 1.210 91 Q HN 0.492 nan 8.270 nan 0.000 0.410 92 L N 4.804 126.087 121.223 0.100 0.000 2.313 92 L HA 0.175 4.536 4.340 0.035 0.000 0.282 92 L C 0.110 177.042 176.870 0.103 0.000 1.092 92 L CA 0.625 55.502 54.840 0.062 0.000 0.831 92 L CB 0.418 42.505 42.059 0.047 0.000 1.159 92 L HN 0.773 nan 8.230 nan 0.000 0.442 93 I N -0.121 120.480 120.570 0.050 0.000 4.154 93 I HA 0.559 4.751 4.170 0.035 0.000 0.334 93 I C -0.480 175.684 176.117 0.078 0.000 1.371 93 I CA -0.145 61.233 61.300 0.129 0.000 1.110 93 I CB 0.554 38.611 38.000 0.094 0.000 1.085 93 I HN 0.507 nan 8.210 nan 0.000 0.398 94 D N 0.925 121.177 120.400 -0.247 0.000 2.706 94 D HA 0.501 5.162 4.640 0.035 0.000 0.227 94 D C -1.543 174.360 176.300 -0.662 0.000 1.233 94 D CA -0.276 53.404 54.000 -0.532 0.000 0.768 94 D CB 2.398 43.114 40.800 -0.139 0.000 1.490 94 D HN 0.155 nan 8.370 nan 0.000 0.458 95 I N 2.372 122.454 120.570 -0.813 0.000 2.410 95 I HA 0.303 4.494 4.170 0.035 0.000 0.286 95 I C 0.657 176.679 176.117 -0.158 0.000 1.009 95 I CA -0.739 60.329 61.300 -0.387 0.000 1.111 95 I CB 1.847 39.638 38.000 -0.350 0.000 1.262 95 I HN 0.378 nan 8.210 nan 0.000 0.443 96 T N 1.102 115.627 114.554 -0.048 0.000 2.828 96 T HA 0.182 4.553 4.350 0.035 0.000 0.290 96 T C 1.008 175.729 174.700 0.035 0.000 1.019 96 T CA -0.533 61.583 62.100 0.026 0.000 1.031 96 T CB 1.322 70.244 68.868 0.091 0.000 1.001 96 T HN 0.481 nan 8.240 nan 0.000 0.531 97 E N 1.049 121.277 120.200 0.047 0.000 2.265 97 E HA -0.098 4.273 4.350 0.035 0.000 0.196 97 E C 1.373 177.995 176.600 0.035 0.000 0.996 97 E CA 1.068 57.491 56.400 0.039 0.000 0.832 97 E CB -0.193 29.530 29.700 0.039 0.000 0.756 97 E HN 0.890 nan 8.360 nan 0.000 0.491 98 D N -1.012 119.426 120.400 0.065 0.000 2.340 98 D HA 0.095 4.756 4.640 0.035 0.000 0.217 98 D C 1.156 177.445 176.300 -0.018 0.000 1.081 98 D CA 0.505 54.539 54.000 0.057 0.000 0.842 98 D CB 0.216 41.092 40.800 0.127 0.000 0.934 98 D HN 0.146 nan 8.370 nan 0.000 0.511 99 G N -0.305 108.477 108.800 -0.030 0.000 2.159 99 G HA2 -0.233 3.748 3.960 0.035 0.000 0.227 99 G HA3 -0.233 3.748 3.960 0.035 0.000 0.227 99 G C -0.129 174.643 174.900 -0.213 0.000 0.986 99 G CA -0.340 44.679 45.100 -0.135 0.000 0.651 99 G HN 0.274 nan 8.290 nan 0.000 0.523 100 F N -0.062 119.846 119.950 -0.070 0.000 2.380 100 F HA 0.608 5.155 4.527 0.033 0.000 0.325 100 F C 0.896 176.627 175.800 -0.115 0.000 1.136 100 F CA -0.453 57.497 58.000 -0.084 0.000 1.171 100 F CB 1.549 40.505 39.000 -0.074 0.000 1.230 100 F HN -0.026 nan 8.300 nan 0.000 0.554 101 V N 1.531 121.497 119.914 0.087 0.000 2.555 101 V HA 0.377 4.518 4.120 0.035 0.000 0.302 101 V C -0.499 175.567 176.094 -0.046 0.000 1.038 101 V CA -0.733 61.541 62.300 -0.044 0.000 0.887 101 V CB 1.880 33.656 31.823 -0.078 0.000 0.991 101 V HN 0.718 nan 8.190 nan 0.000 0.434 102 S N 5.444 121.086 115.700 -0.098 0.000 2.437 102 S HA 0.773 5.264 4.470 0.035 0.000 0.305 102 S C -0.937 173.614 174.600 -0.081 0.000 1.109 102 S CA -0.503 57.647 58.200 -0.083 0.000 1.099 102 S CB 0.348 63.508 63.200 -0.067 0.000 1.004 102 S HN 0.544 nan 8.310 nan 0.000 0.475 103 L N 4.345 125.514 121.223 -0.091 0.000 2.365 103 L HA 0.596 4.958 4.340 0.035 0.000 0.273 103 L C -0.713 176.169 176.870 0.021 0.000 1.000 103 L CA -1.117 53.682 54.840 -0.069 0.000 0.819 103 L CB 1.807 43.694 42.059 -0.286 0.000 1.284 103 L HN 0.503 nan 8.230 nan 0.000 0.418 104 L N 2.053 123.342 121.223 0.111 0.000 2.290 104 L HA 0.404 4.766 4.340 0.035 0.000 0.284 104 L C 0.183 177.188 176.870 0.225 0.000 1.078 104 L CA 0.680 55.597 54.840 0.128 0.000 0.815 104 L CB 1.402 43.520 42.059 0.098 0.000 1.162 104 L HN 0.514 nan 8.230 nan 0.000 0.435 105 T N 2.677 117.337 114.554 0.176 0.000 2.922 105 T HA 0.178 4.550 4.350 0.035 0.000 0.285 105 T C 0.721 175.471 174.700 0.084 0.000 1.005 105 T CA 0.106 62.320 62.100 0.190 0.000 1.061 105 T CB 1.072 70.029 68.868 0.148 0.000 1.007 105 T HN 0.777 nan 8.240 nan 0.000 0.502 106 D N 0.777 121.197 120.400 0.034 0.000 2.351 106 D HA -0.098 4.564 4.640 0.035 0.000 0.216 106 D C 1.675 177.981 176.300 0.010 0.000 0.968 106 D CA 0.825 54.825 54.000 0.001 0.000 0.899 106 D CB -0.223 40.555 40.800 -0.036 0.000 0.907 106 D HN 0.415 nan 8.370 nan 0.000 0.514 107 S N -1.835 113.878 115.700 0.022 0.000 2.575 107 S HA 0.403 4.894 4.470 0.035 0.000 0.215 107 S C 1.751 176.364 174.600 0.021 0.000 0.966 107 S CA -0.012 58.199 58.200 0.018 0.000 0.911 107 S CB -0.145 63.066 63.200 0.018 0.000 0.780 107 S HN 0.591 nan 8.310 nan 0.000 0.514 108 G N 0.164 108.981 108.800 0.028 0.000 2.132 108 G HA2 -0.075 3.907 3.960 0.035 0.000 0.234 108 G HA3 -0.075 3.907 3.960 0.035 0.000 0.234 108 G C 0.385 175.302 174.900 0.029 0.000 0.989 108 G CA -0.184 44.932 45.100 0.028 0.000 0.676 108 G HN 1.021 nan 8.290 nan 0.000 0.522 109 G N -1.004 107.818 108.800 0.037 0.000 2.568 109 G HA2 0.872 4.854 3.960 0.035 0.000 0.293 109 G HA3 0.872 4.854 3.960 0.035 0.000 0.293 109 G C 0.154 175.076 174.900 0.037 0.000 1.347 109 G CA 0.561 45.679 45.100 0.031 0.000 1.039 109 G HN 1.437 nan 8.290 nan 0.000 0.523 110 T N -2.553 112.013 114.554 0.019 0.000 2.893 110 T HA 0.634 5.005 4.350 0.035 0.000 0.293 110 T C -0.822 173.866 174.700 -0.020 0.000 1.027 110 T CA -0.865 61.238 62.100 0.005 0.000 0.988 110 T CB 2.204 71.067 68.868 -0.009 0.000 1.043 110 T HN 0.561 nan 8.240 nan 0.000 0.461 111 K N 1.651 122.016 120.400 -0.058 0.000 2.449 111 K HA 0.416 4.757 4.320 0.035 0.000 0.257 111 K C -0.972 175.552 176.600 -0.126 0.000 0.989 111 K CA -0.594 55.626 56.287 -0.112 0.000 0.916 111 K CB 0.802 33.169 32.500 -0.222 0.000 1.136 111 K HN 0.536 nan 8.250 nan 0.000 0.439 112 D N 2.486 122.831 120.400 -0.091 0.000 2.479 112 D HA -0.031 4.631 4.640 0.035 0.000 0.218 112 D C 0.187 176.468 176.300 -0.033 0.000 1.177 112 D CA 0.152 54.106 54.000 -0.076 0.000 0.830 112 D CB 0.787 41.521 40.800 -0.111 0.000 1.014 112 D HN 0.677 nan 8.370 nan 0.000 0.503 113 D N -0.297 120.095 120.400 -0.014 0.000 2.348 113 D HA -0.042 4.619 4.640 0.035 0.000 0.211 113 D C 0.807 177.208 176.300 0.169 0.000 0.998 113 D CA 0.074 54.111 54.000 0.062 0.000 0.873 113 D CB 0.272 41.076 40.800 0.007 0.000 0.925 113 D HN 0.179 nan 8.370 nan 0.000 0.524 114 L N 0.230 121.506 121.223 0.089 0.000 2.399 114 L HA 0.357 4.719 4.340 0.035 0.000 0.266 114 L C 0.802 177.679 176.870 0.011 0.000 1.114 114 L CA -0.588 54.266 54.840 0.024 0.000 0.804 114 L CB 1.159 43.186 42.059 -0.054 0.000 1.146 114 L HN -0.229 nan 8.230 nan 0.000 0.451 115 K N 1.438 121.758 120.400 -0.133 0.000 2.280 115 K HA 0.548 4.889 4.320 0.035 0.000 0.234 115 K C -0.827 175.680 176.600 -0.154 0.000 1.028 115 K CA -1.045 55.088 56.287 -0.255 0.000 0.882 115 K CB 1.588 33.833 32.500 -0.426 0.000 1.194 115 K HN 0.333 nan 8.250 nan 0.000 0.458 116 L N 3.300 124.431 121.223 -0.153 0.000 2.525 116 L HA 0.051 4.412 4.340 0.035 0.000 0.278 116 L C -1.795 175.026 176.870 -0.082 0.000 1.218 116 L CA -1.334 53.446 54.840 -0.099 0.000 0.878 116 L CB -0.215 41.790 42.059 -0.090 0.000 1.127 116 L HN 0.383 nan 8.230 nan 0.000 0.492 117 P HA 0.036 nan 4.420 nan 0.000 0.272 117 P C 0.613 177.893 177.300 -0.032 0.000 1.230 117 P CA -0.408 62.672 63.100 -0.033 0.000 0.788 117 P CB 0.550 32.245 31.700 -0.007 0.000 0.949 118 T N -2.979 111.560 114.554 -0.026 0.000 2.915 118 T HA -0.124 4.248 4.350 0.035 0.000 0.269 118 T C 0.759 175.453 174.700 -0.010 0.000 1.071 118 T CA 0.553 62.640 62.100 -0.022 0.000 1.132 118 T CB -0.711 68.146 68.868 -0.018 0.000 0.878 118 T HN 0.399 nan 8.240 nan 0.000 0.479 119 D N 2.127 122.526 120.400 -0.001 0.000 2.451 119 D HA -0.026 4.636 4.640 0.035 0.000 0.254 119 D C 0.212 176.513 176.300 0.001 0.000 1.204 119 D CA 0.072 54.075 54.000 0.004 0.000 0.896 119 D CB 0.679 41.487 40.800 0.012 0.000 1.136 119 D HN 0.174 nan 8.370 nan 0.000 0.499 120 D N 3.093 123.494 120.400 0.001 0.000 2.178 120 D HA -0.080 4.582 4.640 0.035 0.000 0.202 120 D C 1.905 178.208 176.300 0.005 0.000 0.974 120 D CA 0.846 54.846 54.000 0.001 0.000 0.841 120 D CB -0.074 40.726 40.800 0.001 0.000 0.953 120 D HN 0.663 nan 8.370 nan 0.000 0.478 121 G N 0.596 109.401 108.800 0.008 0.000 2.404 121 G HA2 -0.182 3.799 3.960 0.035 0.000 0.215 121 G HA3 -0.182 3.799 3.960 0.035 0.000 0.215 121 G C 1.557 176.465 174.900 0.014 0.000 1.174 121 G CA 0.170 45.276 45.100 0.011 0.000 0.780 121 G HN 0.149 nan 8.290 nan 0.000 0.537 122 L N 0.972 122.203 121.223 0.013 0.000 2.046 122 L HA 0.002 4.363 4.340 0.035 0.000 0.208 122 L C 3.105 179.982 176.870 0.012 0.000 1.077 122 L CA 1.814 56.663 54.840 0.016 0.000 0.747 122 L CB -1.156 40.912 42.059 0.016 0.000 0.896 122 L HN 0.154 nan 8.230 nan 0.000 0.432 123 T N -0.650 113.907 114.554 0.004 0.000 2.777 123 T HA -0.138 4.233 4.350 0.035 0.000 0.266 123 T C 1.921 176.626 174.700 0.009 0.000 1.040 123 T CA 1.260 63.359 62.100 -0.002 0.000 1.141 123 T CB -0.240 68.621 68.868 -0.012 0.000 0.868 123 T HN 0.414 nan 8.240 nan 0.000 0.444 124 A N 1.236 124.064 122.820 0.013 0.000 1.902 124 A HA -0.167 4.174 4.320 0.035 0.000 0.217 124 A C 2.256 179.858 177.584 0.030 0.000 1.181 124 A CA 1.550 53.600 52.037 0.020 0.000 0.623 124 A CB -0.638 18.372 19.000 0.017 0.000 0.818 124 A HN 0.541 nan 8.150 nan 0.000 0.443 125 Q N -1.011 118.806 119.800 0.028 0.000 2.096 125 Q HA -0.175 4.186 4.340 0.035 0.000 0.204 125 Q C 2.234 178.263 176.000 0.049 0.000 0.982 125 Q CA 1.861 57.685 55.803 0.035 0.000 0.850 125 Q CB -0.284 28.473 28.738 0.031 0.000 0.901 125 Q HN 0.737 nan 8.270 nan 0.000 0.422 126 M N -0.272 119.353 119.600 0.043 0.000 2.099 126 M HA -0.166 4.335 4.480 0.035 0.000 0.262 126 M C 2.187 178.539 176.300 0.087 0.000 1.067 126 M CA 1.554 56.885 55.300 0.050 0.000 1.124 126 M CB -0.213 32.394 32.600 0.011 0.000 1.353 126 M HN 0.088 nan 8.290 nan 0.000 0.410 127 R N 0.083 120.625 120.500 0.070 0.000 2.073 127 R HA -0.135 4.226 4.340 0.035 0.000 0.234 127 R C 2.210 178.589 176.300 0.131 0.000 1.134 127 R CA 1.235 57.397 56.100 0.104 0.000 0.952 127 R CB -0.678 29.660 30.300 0.062 0.000 0.850 127 R HN 0.245 nan 8.270 nan 0.000 0.433 128 L N 0.476 121.751 121.223 0.086 0.000 2.017 128 L HA -0.019 4.342 4.340 0.035 0.000 0.208 128 L C 2.200 179.115 176.870 0.075 0.000 1.073 128 L CA 2.164 57.044 54.840 0.067 0.000 0.745 128 L CB -1.010 41.075 42.059 0.044 0.000 0.894 128 L HN 0.187 nan 8.230 nan 0.000 0.432 129 G N -1.274 107.579 108.800 0.089 0.000 2.440 129 G HA2 -0.359 3.622 3.960 0.035 0.000 0.218 129 G HA3 -0.359 3.622 3.960 0.035 0.000 0.218 129 G C 1.563 176.537 174.900 0.124 0.000 1.154 129 G CA 0.939 46.093 45.100 0.090 0.000 0.767 129 G HN 0.447 nan 8.290 nan 0.000 0.552 130 F N 1.948 121.906 119.950 0.013 0.000 2.146 130 F HA -0.010 4.525 4.527 0.014 0.000 0.298 130 F C 2.198 178.005 175.800 0.012 0.000 1.096 130 F CA 1.643 59.651 58.000 0.014 0.000 1.275 130 F CB -0.096 38.913 39.000 0.015 0.000 1.008 130 F HN 0.079 nan 8.300 nan 0.000 0.480 131 D N 0.211 120.623 120.400 0.020 0.000 2.178 131 D HA -0.158 4.504 4.640 0.035 0.000 0.201 131 D C 1.915 178.154 176.300 -0.102 0.000 0.980 131 D CA 1.358 55.316 54.000 -0.070 0.000 0.842 131 D CB -0.368 40.443 40.800 0.020 0.000 0.948 131 D HN 0.498 nan 8.370 nan 0.000 0.472 132 E N -0.394 119.772 120.200 -0.056 0.000 2.481 132 E HA 0.144 4.515 4.350 0.035 0.000 0.195 132 E C 1.094 177.652 176.600 -0.070 0.000 1.047 132 E CA 0.339 56.711 56.400 -0.046 0.000 0.867 132 E CB 0.223 29.916 29.700 -0.011 0.000 0.858 132 E HN 0.250 nan 8.360 nan 0.000 0.513 133 G N 2.379 111.104 108.800 -0.125 0.000 2.160 133 G HA2 -0.299 3.682 3.960 0.035 0.000 0.251 133 G HA3 -0.299 3.682 3.960 0.035 0.000 0.251 133 G C 0.057 174.928 174.900 -0.049 0.000 1.008 133 G CA 0.225 45.250 45.100 -0.125 0.000 0.724 133 G HN 0.103 nan 8.290 nan 0.000 0.514 134 K N 0.285 120.677 120.400 -0.014 0.000 2.126 134 K HA 0.290 4.631 4.320 0.035 0.000 0.257 134 K C -0.444 176.184 176.600 0.046 0.000 1.007 134 K CA -0.685 55.613 56.287 0.018 0.000 0.928 134 K CB 0.713 33.230 32.500 0.029 0.000 1.013 134 K HN 0.068 nan 8.250 nan 0.000 0.473 135 D N 2.500 122.926 120.400 0.043 0.000 2.344 135 D HA 0.138 4.799 4.640 0.035 0.000 0.253 135 D C -0.077 176.262 176.300 0.064 0.000 1.255 135 D CA 0.158 54.191 54.000 0.055 0.000 0.894 135 D CB 0.361 41.185 40.800 0.040 0.000 1.067 135 D HN 0.162 nan 8.370 nan 0.000 0.492 136 I N 2.735 123.357 120.570 0.087 0.000 2.354 136 I HA 0.229 4.420 4.170 0.035 0.000 0.292 136 I C 0.175 176.341 176.117 0.081 0.000 0.989 136 I CA -0.793 60.558 61.300 0.084 0.000 1.188 136 I CB 1.659 39.721 38.000 0.104 0.000 1.342 136 I HN -0.061 nan 8.210 nan 0.000 0.457 137 V N 7.227 127.183 119.914 0.069 0.000 2.398 137 V HA 0.434 4.575 4.120 0.035 0.000 0.286 137 V C 0.052 176.193 176.094 0.079 0.000 1.026 137 V CA -0.693 61.651 62.300 0.073 0.000 0.868 137 V CB 2.273 34.127 31.823 0.051 0.000 0.982 137 V HN 0.423 nan 8.190 nan 0.000 0.443 138 V N 3.772 123.752 119.914 0.110 0.000 2.409 138 V HA 0.413 4.554 4.120 0.035 0.000 0.291 138 V C 0.168 176.356 176.094 0.158 0.000 1.020 138 V CA -0.356 62.013 62.300 0.115 0.000 0.848 138 V CB 2.007 33.892 31.823 0.102 0.000 0.990 138 V HN 0.902 nan 8.190 nan 0.000 0.430 139 S N 3.941 119.709 115.700 0.114 0.000 2.499 139 S HA 0.593 5.084 4.470 0.035 0.000 0.279 139 S C -0.239 174.446 174.600 0.141 0.000 1.219 139 S CA -0.492 57.776 58.200 0.114 0.000 1.062 139 S CB 1.480 64.721 63.200 0.067 0.000 0.978 139 S HN 0.472 nan 8.310 nan 0.000 0.489 140 V N 4.677 124.706 119.914 0.192 0.000 2.448 140 V HA 0.404 4.546 4.120 0.035 0.000 0.295 140 V C -0.181 176.009 176.094 0.161 0.000 1.025 140 V CA -0.591 61.824 62.300 0.191 0.000 0.859 140 V CB 1.614 33.595 31.823 0.264 0.000 0.988 140 V HN 0.895 nan 8.190 nan 0.000 0.431 141 M N 5.072 124.765 119.600 0.156 0.000 2.157 141 M HA 0.552 5.054 4.480 0.035 0.000 0.354 141 M C -0.128 176.321 176.300 0.248 0.000 1.170 141 M CA -0.041 55.347 55.300 0.148 0.000 1.060 141 M CB 1.228 33.881 32.600 0.088 0.000 1.615 141 M HN 0.824 nan 8.290 nan 0.000 0.460 142 S N 3.033 118.851 115.700 0.197 0.000 2.538 142 S HA 0.808 5.300 4.470 0.035 0.000 0.288 142 S C -0.868 173.862 174.600 0.216 0.000 1.108 142 S CA -0.728 57.616 58.200 0.240 0.000 0.971 142 S CB 2.037 65.327 63.200 0.150 0.000 1.041 142 S HN 0.694 nan 8.310 nan 0.000 0.483 143 S N 2.647 118.532 115.700 0.308 0.000 2.563 143 S HA 0.492 4.983 4.470 0.035 0.000 0.279 143 S C -0.386 174.338 174.600 0.206 0.000 1.155 143 S CA -0.611 57.716 58.200 0.211 0.000 0.928 143 S CB 0.373 63.653 63.200 0.133 0.000 1.107 143 S HN 1.069 nan 8.310 nan 0.000 0.462 144 M N 3.058 122.732 119.600 0.123 0.000 2.360 144 M HA -0.206 4.295 4.480 0.035 0.000 0.202 144 M C 0.908 177.237 176.300 0.049 0.000 0.390 144 M CA 1.131 56.481 55.300 0.084 0.000 0.470 144 M CB -2.001 30.648 32.600 0.082 0.000 1.637 144 M HN 1.447 nan 8.290 nan 0.000 0.885 145 G N 0.224 109.049 108.800 0.040 0.000 2.148 145 G HA2 -0.271 3.710 3.960 0.035 0.000 0.254 145 G HA3 -0.271 3.710 3.960 0.035 0.000 0.254 145 G C -0.269 174.602 174.900 -0.048 0.000 0.981 145 G CA 0.831 45.932 45.100 0.003 0.000 0.670 145 G HN 0.692 nan 8.290 nan 0.000 0.528 146 E N 0.045 120.198 120.200 -0.078 0.000 2.248 146 E HA 0.638 5.009 4.350 0.035 0.000 0.267 146 E C -0.536 175.894 176.600 -0.283 0.000 0.877 146 E CA -0.766 55.460 56.400 -0.290 0.000 0.759 146 E CB 1.302 30.684 29.700 -0.531 0.000 1.182 146 E HN 0.376 nan 8.360 nan 0.000 0.418 147 E N 2.656 122.672 120.200 -0.306 0.000 2.314 147 E HA 0.257 4.628 4.350 0.035 0.000 0.272 147 E C -1.389 175.174 176.600 -0.063 0.000 0.884 147 E CA -0.777 55.584 56.400 -0.066 0.000 0.753 147 E CB 2.572 32.266 29.700 -0.010 0.000 1.213 147 E HN 0.348 nan 8.360 nan 0.000 0.432 148 Q N 2.647 122.534 119.800 0.145 0.000 2.271 148 Q HA 0.376 4.737 4.340 0.035 0.000 0.268 148 Q C -1.350 174.725 176.000 0.125 0.000 1.021 148 Q CA -0.598 55.291 55.803 0.144 0.000 0.802 148 Q CB 1.549 30.483 28.738 0.328 0.000 1.282 148 Q HN 0.575 nan 8.270 nan 0.000 0.431 149 I N 4.036 124.646 120.570 0.067 0.000 2.505 149 I HA -0.016 4.175 4.170 0.035 0.000 0.287 149 I C 1.071 177.229 176.117 0.068 0.000 1.104 149 I CA -0.092 61.244 61.300 0.061 0.000 1.387 149 I CB 0.350 38.366 38.000 0.026 0.000 1.404 149 I HN 0.860 nan 8.210 nan 0.000 0.528 150 C N 3.673 123.017 119.300 0.073 0.000 3.580 150 C HA 0.785 5.266 4.460 0.035 0.000 0.337 150 C C 0.638 175.657 174.990 0.048 0.000 1.412 150 C CA -0.068 58.988 59.018 0.063 0.000 1.797 150 C CB -0.780 26.999 27.740 0.066 0.000 2.470 150 C HN 0.767 nan 8.230 nan 0.000 0.691 151 A N 0.214 123.064 122.820 0.050 0.000 2.594 151 A HA 0.772 5.113 4.320 0.035 0.000 0.295 151 A C -1.558 176.053 177.584 0.045 0.000 1.071 151 A CA -0.251 51.811 52.037 0.042 0.000 0.685 151 A CB 1.198 20.221 19.000 0.038 0.000 1.285 151 A HN 0.575 nan 8.150 nan 0.000 0.405 152 V N 1.851 121.789 119.914 0.039 0.000 2.733 152 V HA 0.656 4.797 4.120 0.035 0.000 0.306 152 V C -0.562 175.555 176.094 0.038 0.000 1.084 152 V CA -0.582 61.743 62.300 0.041 0.000 0.905 152 V CB 1.954 33.799 31.823 0.038 0.000 1.010 152 V HN 1.119 nan 8.190 nan 0.000 0.424 153 K N 2.535 122.959 120.400 0.040 0.000 2.508 153 K HA 0.778 5.119 4.320 0.035 0.000 0.260 153 K C -1.011 175.613 176.600 0.040 0.000 0.949 153 K CA -0.971 55.337 56.287 0.035 0.000 0.834 153 K CB 2.995 35.513 32.500 0.030 0.000 1.365 153 K HN 0.716 nan 8.250 nan 0.000 0.437 154 E N 0.570 120.791 120.200 0.035 0.000 2.216 154 E HA 0.281 4.652 4.350 0.035 0.000 0.279 154 E C 0.240 176.857 176.600 0.029 0.000 0.997 154 E CA -1.112 55.309 56.400 0.036 0.000 0.817 154 E CB 1.637 31.358 29.700 0.034 0.000 1.096 154 E HN 0.486 nan 8.360 nan 0.000 0.393 155 V N -0.279 119.653 119.914 0.030 0.000 3.346 155 V HA 0.617 4.759 4.120 0.035 0.000 0.309 155 V C 0.578 176.684 176.094 0.020 0.000 1.457 155 V CA 0.444 62.758 62.300 0.023 0.000 1.069 155 V CB -0.373 31.465 31.823 0.023 0.000 0.944 155 V HN 0.936 nan 8.190 nan 0.000 0.449 156 G N -1.312 107.500 108.800 0.021 0.000 2.350 156 G HA2 0.536 4.517 3.960 0.035 0.000 0.276 156 G HA3 0.536 4.517 3.960 0.035 0.000 0.276 156 G C 0.157 175.066 174.900 0.015 0.000 1.313 156 G CA 0.148 45.257 45.100 0.016 0.000 0.903 156 G HN 1.871 nan 8.290 nan 0.000 0.490 157 G N -1.493 107.312 108.800 0.009 0.000 2.645 157 G HA2 0.484 4.465 3.960 0.035 0.000 0.239 157 G HA3 0.484 4.465 3.960 0.035 0.000 0.239 157 G C 1.283 176.182 174.900 -0.001 0.000 1.331 157 G CA 1.223 46.326 45.100 0.004 0.000 0.890 157 G HN 3.158 nan 8.290 nan 0.000 0.572 158 G N -2.060 106.734 108.800 -0.010 0.000 2.347 158 G HA2 0.526 4.507 3.960 0.035 0.000 0.477 158 G HA3 0.526 4.507 3.960 0.035 0.000 0.477 158 G C -0.670 174.216 174.900 -0.023 0.000 1.349 158 G CA 0.349 45.440 45.100 -0.015 0.000 1.000 158 G HN 0.975 nan 8.290 nan 0.000 0.605 159 K N 0.000 120.384 120.400 -0.027 0.000 2.780 159 K HA 0.000 4.341 4.320 0.035 0.000 0.191 159 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 159 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543