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 3lfj_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMWKIVFAR IDDRLIHGQV MTRWMKGFPE ASIVIIDDEL AVDEFMKNIY DATA SEQUENCE TMAAPPGVKV KVFGVDAALK EWSQKTSVEE KVFLLFKNID TCKRVMDGGL DATA SEQUENCE PITTLNIGGV AKTPQRKGIS QSVSLSEDEV KTLLELKTKY NVDVYLQMIP DATA SEQUENCE DSEKIHLTTV VEKYFPE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.464 174.600 -0.226 0.000 1.055 -1 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 -1 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 0 H N 0.933 119.884 119.070 -0.198 0.000 2.871 0 H HA 0.156 4.720 4.556 0.014 0.000 0.355 0 H C 1.392 176.586 175.328 -0.224 0.000 1.092 0 H CA 0.210 56.025 56.048 -0.389 0.000 1.420 0 H CB 0.297 29.684 29.762 -0.625 0.000 1.400 0 H HN 0.563 nan 8.280 nan 0.000 0.604 1 M N 1.786 121.274 119.600 -0.187 0.000 2.144 1 M HA -0.114 4.375 4.480 0.015 0.000 0.260 1 M C -0.513 175.908 176.300 0.202 0.000 1.067 1 M CA 1.531 56.779 55.300 -0.087 0.000 1.095 1 M CB 0.317 32.740 32.600 -0.296 0.000 1.365 1 M HN 0.432 nan 8.290 nan 0.000 0.406 2 W N 0.746 122.114 121.300 0.115 0.000 2.632 2 W HA 0.468 5.139 4.660 0.018 0.000 0.328 2 W C -0.333 176.304 176.519 0.197 0.000 1.044 2 W CA -1.447 55.995 57.345 0.162 0.000 1.225 2 W CB 0.457 30.038 29.460 0.201 0.000 1.396 2 W HN -0.099 nan 8.180 nan 0.000 0.499 3 K N 3.532 124.142 120.400 0.351 0.000 2.263 3 K HA 0.478 4.807 4.320 0.015 0.000 0.272 3 K C -0.545 176.154 176.600 0.165 0.000 1.033 3 K CA -0.483 55.951 56.287 0.244 0.000 0.884 3 K CB 0.532 33.137 32.500 0.175 0.000 1.107 3 K HN 0.474 nan 8.250 nan 0.000 0.460 4 I N 6.137 126.785 120.570 0.130 0.000 2.322 4 I HA -0.019 4.160 4.170 0.015 0.000 0.292 4 I C 1.355 177.460 176.117 -0.020 0.000 1.060 4 I CA -0.377 60.926 61.300 0.005 0.000 1.309 4 I CB 1.170 39.142 38.000 -0.047 0.000 1.415 4 I HN 0.525 nan 8.210 nan 0.000 0.492 5 V N 4.361 124.242 119.914 -0.055 0.000 3.354 5 V HA 0.293 4.423 4.120 0.015 0.000 0.258 5 V C 0.209 176.244 176.094 -0.098 0.000 1.159 5 V CA 0.608 62.909 62.300 0.002 0.000 1.125 5 V CB -0.219 31.667 31.823 0.104 0.000 0.774 5 V HN 0.554 nan 8.190 nan 0.000 0.464 6 F N -0.483 119.103 119.950 -0.608 0.000 2.744 6 F HA 0.767 5.306 4.527 0.019 0.000 0.311 6 F C -0.932 174.336 175.800 -0.887 0.000 1.144 6 F CA -0.464 57.023 58.000 -0.855 0.000 0.938 6 F CB 1.378 39.440 39.000 -1.563 0.000 1.292 6 F HN 0.121 nan 8.300 nan 0.000 0.444 7 A N 3.567 125.701 122.820 -1.143 0.000 2.455 7 A HA 0.876 5.205 4.320 0.015 0.000 0.300 7 A C -1.597 175.528 177.584 -0.765 0.000 1.040 7 A CA -0.698 50.898 52.037 -0.734 0.000 0.697 7 A CB 2.056 20.836 19.000 -0.367 0.000 1.265 7 A HN 0.855 nan 8.150 nan 0.000 0.407 8 R N 2.101 122.369 120.500 -0.388 0.000 2.673 8 R HA 0.716 5.065 4.340 0.015 0.000 0.281 8 R C -1.941 174.340 176.300 -0.032 0.000 0.991 8 R CA -0.633 55.312 56.100 -0.258 0.000 0.896 8 R CB 1.342 31.543 30.300 -0.166 0.000 1.201 8 R HN 0.661 nan 8.270 nan 0.000 0.457 9 I N 3.218 123.755 120.570 -0.056 0.000 2.339 9 I HA 0.295 4.474 4.170 0.015 0.000 0.290 9 I C -0.882 175.240 176.117 0.008 0.000 0.994 9 I CA -0.378 60.931 61.300 0.014 0.000 1.191 9 I CB 1.732 39.704 38.000 -0.046 0.000 1.343 9 I HN 0.519 nan 8.210 nan 0.000 0.458 10 D N 5.611 126.031 120.400 0.033 0.000 2.613 10 D HA 0.072 4.721 4.640 0.015 0.000 0.230 10 D C 0.141 176.460 176.300 0.032 0.000 1.365 10 D CA -0.431 53.600 54.000 0.052 0.000 0.976 10 D CB 1.482 42.349 40.800 0.111 0.000 1.415 10 D HN 0.571 nan 8.370 nan 0.000 0.589 11 D N 2.540 122.951 120.400 0.017 0.000 2.378 11 D HA -0.101 4.548 4.640 0.015 0.000 0.222 11 D C 0.927 177.232 176.300 0.009 0.000 0.980 11 D CA 0.528 54.536 54.000 0.012 0.000 0.907 11 D CB 0.042 40.847 40.800 0.009 0.000 0.899 11 D HN 0.326 nan 8.370 nan 0.000 0.527 12 R N -0.314 120.173 120.500 -0.021 0.000 2.432 12 R HA 0.339 4.689 4.340 0.015 0.000 0.260 12 R C 0.783 177.151 176.300 0.114 0.000 0.935 12 R CA -0.282 55.808 56.100 -0.018 0.000 1.080 12 R CB 0.329 30.451 30.300 -0.295 0.000 1.155 12 R HN 0.056 nan 8.270 nan 0.000 0.531 13 L N -0.099 121.139 121.223 0.025 0.000 5.531 13 L HA -0.359 3.990 4.340 0.015 0.000 0.053 13 L C 0.295 177.135 176.870 -0.049 0.000 2.831 13 L CA 1.275 56.009 54.840 -0.178 0.000 1.552 13 L CB -0.830 40.791 42.059 -0.730 0.000 2.889 13 L HN 0.136 nan 8.230 nan 0.000 0.964 14 I N 1.549 121.978 120.570 -0.234 0.000 2.291 14 I HA 0.246 4.426 4.170 0.015 0.000 0.292 14 I C -0.281 175.975 176.117 0.230 0.000 1.064 14 I CA -0.143 61.151 61.300 -0.010 0.000 1.269 14 I CB 0.217 38.213 38.000 -0.007 0.000 1.418 14 I HN 0.425 nan 8.210 nan 0.000 0.485 15 H N 3.450 122.577 119.070 0.095 0.000 2.930 15 H HA 0.756 5.323 4.556 0.018 0.000 0.371 15 H C 0.306 175.681 175.328 0.078 0.000 1.169 15 H CA -0.293 55.822 56.048 0.112 0.000 1.157 15 H CB 1.195 31.027 29.762 0.117 0.000 1.789 15 H HN 0.656 nan 8.280 nan 0.000 0.547 16 G N 1.634 110.499 108.800 0.107 0.000 2.614 16 G HA2 -0.342 3.628 3.960 0.015 0.000 0.303 16 G HA3 -0.342 3.628 3.960 0.015 0.000 0.303 16 G C 0.428 175.310 174.900 -0.030 0.000 1.270 16 G CA 0.670 45.797 45.100 0.044 0.000 0.988 16 G HN 0.693 nan 8.290 nan 0.000 0.551 17 Q N -0.133 119.641 119.800 -0.043 0.000 2.247 17 Q HA 0.323 4.672 4.340 0.015 0.000 0.204 17 Q C 2.763 178.716 176.000 -0.077 0.000 0.872 17 Q CA 0.643 56.414 55.803 -0.053 0.000 0.951 17 Q CB 0.538 29.253 28.738 -0.038 0.000 1.099 17 Q HN 0.447 nan 8.270 nan 0.000 0.501 18 V N 0.688 120.525 119.914 -0.128 0.000 2.287 18 V HA -0.272 3.858 4.120 0.015 0.000 0.248 18 V C 2.142 178.272 176.094 0.060 0.000 1.053 18 V CA 1.561 63.821 62.300 -0.068 0.000 1.027 18 V CB -0.365 31.329 31.823 -0.216 0.000 0.646 18 V HN 0.350 nan 8.190 nan 0.000 0.447 19 M N -0.661 118.923 119.600 -0.028 0.000 2.394 19 M HA -0.072 4.417 4.480 0.015 0.000 0.264 19 M C 2.191 178.463 176.300 -0.048 0.000 1.073 19 M CA 1.404 56.688 55.300 -0.026 0.000 1.111 19 M CB -1.457 31.054 32.600 -0.149 0.000 1.401 19 M HN 0.412 nan 8.290 nan 0.000 0.448 20 T N 0.413 114.934 114.554 -0.056 0.000 2.746 20 T HA -0.103 4.256 4.350 0.015 0.000 0.267 20 T C 1.969 176.631 174.700 -0.064 0.000 1.039 20 T CA 1.125 63.190 62.100 -0.058 0.000 1.142 20 T CB -0.083 68.753 68.868 -0.054 0.000 0.866 20 T HN 0.403 nan 8.240 nan 0.000 0.444 21 R N -0.177 120.270 120.500 -0.089 0.000 2.073 21 R HA -0.085 4.264 4.340 0.015 0.000 0.234 21 R C 2.348 178.538 176.300 -0.182 0.000 1.134 21 R CA 1.612 57.609 56.100 -0.172 0.000 0.952 21 R CB -0.460 29.682 30.300 -0.263 0.000 0.850 21 R HN 0.446 nan 8.270 nan 0.000 0.433 22 W N 0.508 121.764 121.300 -0.074 0.000 2.358 22 W HA -0.121 4.544 4.660 0.009 0.000 0.303 22 W C 2.235 178.761 176.519 0.011 0.000 1.208 22 W CA 0.499 57.828 57.345 -0.027 0.000 1.274 22 W CB -0.076 29.339 29.460 -0.076 0.000 1.138 22 W HN 0.011 nan 8.180 nan 0.000 0.515 23 M N 0.109 119.770 119.600 0.101 0.000 2.476 23 M HA -0.089 4.400 4.480 0.015 0.000 0.262 23 M C 1.566 177.918 176.300 0.087 0.000 1.079 23 M CA 1.218 56.571 55.300 0.089 0.000 1.104 23 M CB -1.207 31.360 32.600 -0.054 0.000 1.409 23 M HN 0.049 nan 8.290 nan 0.000 0.467 24 K N -0.228 120.174 120.400 0.004 0.000 2.209 24 K HA -0.077 4.253 4.320 0.015 0.000 0.204 24 K C 1.849 178.383 176.600 -0.109 0.000 1.048 24 K CA 1.184 57.440 56.287 -0.052 0.000 0.940 24 K CB -0.365 32.086 32.500 -0.083 0.000 0.729 24 K HN 0.460 nan 8.250 nan 0.000 0.451 25 G N -0.387 108.306 108.800 -0.178 0.000 2.920 25 G HA2 -0.046 3.923 3.960 0.015 0.000 0.208 25 G HA3 -0.046 3.923 3.960 0.015 0.000 0.208 25 G C 0.125 174.509 174.900 -0.860 0.000 1.159 25 G CA 0.050 44.838 45.100 -0.520 0.000 0.784 25 G HN 0.114 nan 8.290 nan 0.000 0.535 26 F N -0.268 119.713 119.950 0.051 0.000 2.646 26 F HA 0.339 4.870 4.527 0.008 0.000 0.336 26 F C -1.823 174.006 175.800 0.047 0.000 1.437 26 F CA -2.076 55.972 58.000 0.080 0.000 1.142 26 F CB 1.880 40.983 39.000 0.172 0.000 1.530 26 F HN -0.123 nan 8.300 nan 0.000 0.591 27 P HA -0.168 nan 4.420 nan 0.000 0.217 27 P C 1.408 178.753 177.300 0.075 0.000 1.148 27 P CA 2.108 65.244 63.100 0.061 0.000 0.828 27 P CB 0.300 32.014 31.700 0.024 0.000 0.783 28 E N -1.317 118.943 120.200 0.101 0.000 2.481 28 E HA 0.488 4.847 4.350 0.015 0.000 0.198 28 E C 0.897 177.551 176.600 0.090 0.000 1.027 28 E CA 0.229 56.679 56.400 0.083 0.000 0.900 28 E CB -0.331 29.416 29.700 0.078 0.000 0.993 28 E HN 0.360 nan 8.360 nan 0.000 0.482 29 A N 0.279 123.172 122.820 0.121 0.000 2.293 29 A HA 0.707 5.036 4.320 0.015 0.000 0.302 29 A C 0.419 178.030 177.584 0.044 0.000 1.119 29 A CA -0.170 51.926 52.037 0.099 0.000 0.823 29 A CB 1.026 20.122 19.000 0.160 0.000 1.097 29 A HN 0.259 nan 8.150 nan 0.000 0.491 30 S N -0.063 115.637 115.700 0.000 0.000 2.690 30 S HA 0.586 5.066 4.470 0.015 0.000 0.291 30 S C -0.228 174.331 174.600 -0.068 0.000 1.138 30 S CA -0.340 57.837 58.200 -0.037 0.000 1.013 30 S CB 0.949 64.121 63.200 -0.046 0.000 1.053 30 S HN 0.516 nan 8.310 nan 0.000 0.539 31 I N 1.923 122.438 120.570 -0.092 0.000 2.315 31 I HA 0.315 4.494 4.170 0.015 0.000 0.291 31 I C -0.959 175.079 176.117 -0.132 0.000 1.006 31 I CA -0.504 60.727 61.300 -0.114 0.000 1.265 31 I CB 1.178 39.087 38.000 -0.153 0.000 1.387 31 I HN 0.186 nan 8.210 nan 0.000 0.475 32 V N 8.007 127.803 119.914 -0.196 0.000 2.334 32 V HA 0.388 4.517 4.120 0.015 0.000 0.281 32 V C 0.156 176.108 176.094 -0.236 0.000 1.016 32 V CA -0.463 61.700 62.300 -0.228 0.000 0.832 32 V CB 1.471 32.975 31.823 -0.532 0.000 0.999 32 V HN 0.478 nan 8.190 nan 0.000 0.439 33 I N 6.126 126.612 120.570 -0.140 0.000 2.342 33 I HA 0.408 4.588 4.170 0.015 0.000 0.291 33 I C -0.287 175.762 176.117 -0.112 0.000 1.010 33 I CA -0.126 61.063 61.300 -0.186 0.000 1.308 33 I CB 1.166 39.080 38.000 -0.143 0.000 1.400 33 I HN 0.430 nan 8.210 nan 0.000 0.488 34 I N 5.980 126.400 120.570 -0.250 0.000 2.354 34 I HA 0.347 4.526 4.170 0.015 0.000 0.286 34 I C -0.936 175.203 176.117 0.037 0.000 1.007 34 I CA -0.103 61.157 61.300 -0.067 0.000 1.167 34 I CB 1.186 39.122 38.000 -0.108 0.000 1.320 34 I HN 0.572 nan 8.210 nan 0.000 0.458 35 D N 3.738 124.190 120.400 0.088 0.000 2.871 35 D HA 0.169 4.819 4.640 0.015 0.000 0.209 35 D C 0.040 176.397 176.300 0.094 0.000 1.292 35 D CA -0.349 53.709 54.000 0.097 0.000 0.869 35 D CB 1.713 42.555 40.800 0.070 0.000 1.663 35 D HN 0.295 nan 8.370 nan 0.000 0.557 36 D N 1.837 122.290 120.400 0.089 0.000 2.178 36 D HA -0.083 4.566 4.640 0.015 0.000 0.202 36 D C 1.278 177.619 176.300 0.067 0.000 0.974 36 D CA 0.915 54.961 54.000 0.077 0.000 0.841 36 D CB 0.384 41.223 40.800 0.065 0.000 0.953 36 D HN 0.571 nan 8.370 nan 0.000 0.478 37 E N -0.028 120.212 120.200 0.068 0.000 2.047 37 E HA -0.122 4.237 4.350 0.015 0.000 0.191 37 E C 2.021 178.667 176.600 0.077 0.000 0.987 37 E CA 0.292 56.731 56.400 0.066 0.000 0.799 37 E CB -0.040 29.700 29.700 0.066 0.000 0.752 37 E HN 0.093 nan 8.360 nan 0.000 0.449 38 L N 0.999 122.277 121.223 0.092 0.000 2.141 38 L HA -0.066 4.284 4.340 0.015 0.000 0.209 38 L C 2.146 179.064 176.870 0.079 0.000 1.094 38 L CA 1.600 56.507 54.840 0.111 0.000 0.763 38 L CB -0.451 41.690 42.059 0.138 0.000 0.908 38 L HN 0.013 nan 8.230 nan 0.000 0.437 39 A N -0.878 121.981 122.820 0.064 0.000 2.024 39 A HA -0.142 4.188 4.320 0.015 0.000 0.220 39 A C 1.998 179.601 177.584 0.031 0.000 1.164 39 A CA 1.940 54.002 52.037 0.041 0.000 0.643 39 A CB -0.950 18.082 19.000 0.054 0.000 0.806 39 A HN 0.513 nan 8.150 nan 0.000 0.451 40 V N -3.368 116.572 119.914 0.042 0.000 3.578 40 V HA 0.219 4.348 4.120 0.015 0.000 0.290 40 V C 0.155 176.274 176.094 0.042 0.000 1.376 40 V CA 0.412 62.734 62.300 0.036 0.000 1.083 40 V CB 0.022 31.865 31.823 0.034 0.000 0.911 40 V HN 0.315 nan 8.190 nan 0.000 0.433 41 D N 1.516 121.950 120.400 0.057 0.000 2.485 41 D HA 0.198 4.847 4.640 0.015 0.000 0.221 41 D C 1.151 177.498 176.300 0.079 0.000 1.112 41 D CA -0.060 53.985 54.000 0.075 0.000 0.911 41 D CB 1.105 41.961 40.800 0.093 0.000 1.019 41 D HN 0.317 nan 8.370 nan 0.000 0.516 42 E N 2.407 122.652 120.200 0.074 0.000 2.150 42 E HA -0.161 4.198 4.350 0.015 0.000 0.193 42 E C 1.467 178.103 176.600 0.061 0.000 0.985 42 E CA 0.505 56.938 56.400 0.054 0.000 0.814 42 E CB 0.025 29.752 29.700 0.045 0.000 0.752 42 E HN 0.562 nan 8.360 nan 0.000 0.466 43 F N 1.187 121.116 119.950 -0.035 0.000 2.075 43 F HA -0.212 4.325 4.527 0.017 0.000 0.297 43 F C 2.256 177.998 175.800 -0.095 0.000 1.113 43 F CA 1.323 59.289 58.000 -0.056 0.000 1.218 43 F CB 0.017 38.986 39.000 -0.052 0.000 0.984 43 F HN -0.066 nan 8.300 nan 0.000 0.472 44 M N 0.250 119.899 119.600 0.082 0.000 2.319 44 M HA -0.106 4.383 4.480 0.015 0.000 0.265 44 M C 1.958 178.156 176.300 -0.169 0.000 1.068 44 M CA 1.287 56.501 55.300 -0.143 0.000 1.118 44 M CB -1.045 31.530 32.600 -0.041 0.000 1.395 44 M HN 0.138 nan 8.290 nan 0.000 0.435 45 K N 0.086 120.477 120.400 -0.016 0.000 2.063 45 K HA -0.199 4.130 4.320 0.015 0.000 0.208 45 K C 1.804 178.374 176.600 -0.050 0.000 1.048 45 K CA 1.660 57.962 56.287 0.025 0.000 0.928 45 K CB -0.303 32.208 32.500 0.018 0.000 0.713 45 K HN 0.263 nan 8.250 nan 0.000 0.442 46 N N 1.127 119.743 118.700 -0.140 0.000 2.106 46 N HA -0.135 4.614 4.740 0.015 0.000 0.188 46 N C 1.657 177.031 175.510 -0.227 0.000 1.029 46 N CA 0.998 53.940 53.050 -0.179 0.000 0.848 46 N CB 0.011 38.359 38.487 -0.233 0.000 1.007 46 N HN -0.015 nan 8.380 nan 0.000 0.423 47 I N 0.233 120.578 120.570 -0.374 0.000 2.151 47 I HA -0.281 3.898 4.170 0.015 0.000 0.243 47 I C 1.570 177.562 176.117 -0.208 0.000 1.080 47 I CA 1.416 62.490 61.300 -0.376 0.000 1.339 47 I CB -1.471 36.209 38.000 -0.533 0.000 1.039 47 I HN 0.226 nan 8.210 nan 0.000 0.409 48 Y N 1.275 121.534 120.300 -0.069 0.000 2.293 48 Y HA -0.130 4.429 4.550 0.015 0.000 0.291 48 Y C 2.853 178.721 175.900 -0.054 0.000 1.137 48 Y CA 1.182 59.257 58.100 -0.042 0.000 1.202 48 Y CB -1.504 36.940 38.460 -0.026 0.000 0.990 48 Y HN 0.157 nan 8.280 nan 0.000 0.537 49 T N -0.219 114.380 114.554 0.075 0.000 2.746 49 T HA -0.157 4.202 4.350 0.015 0.000 0.267 49 T C 1.936 176.633 174.700 -0.005 0.000 1.039 49 T CA 1.378 63.489 62.100 0.018 0.000 1.142 49 T CB -0.189 68.672 68.868 -0.012 0.000 0.866 49 T HN 0.139 nan 8.240 nan 0.000 0.444 50 M N 0.982 120.565 119.600 -0.029 0.000 2.319 50 M HA 0.193 4.683 4.480 0.015 0.000 0.265 50 M C 2.446 178.736 176.300 -0.017 0.000 1.068 50 M CA 0.599 55.877 55.300 -0.037 0.000 1.118 50 M CB -1.250 31.309 32.600 -0.068 0.000 1.395 50 M HN 0.263 nan 8.290 nan 0.000 0.435 51 A N -0.025 122.801 122.820 0.010 0.000 2.251 51 A HA 0.475 4.804 4.320 0.015 0.000 0.209 51 A C 1.247 178.841 177.584 0.017 0.000 1.187 51 A CA 0.362 52.417 52.037 0.029 0.000 0.823 51 A CB -0.517 18.535 19.000 0.086 0.000 0.846 51 A HN 0.357 nan 8.150 nan 0.000 0.486 52 A N 0.943 123.767 122.820 0.007 0.000 2.425 52 A HA 0.507 4.836 4.320 0.015 0.000 0.242 52 A C -2.316 175.250 177.584 -0.030 0.000 1.077 52 A CA -1.012 51.014 52.037 -0.019 0.000 0.781 52 A CB -0.455 18.531 19.000 -0.023 0.000 1.020 52 A HN 0.238 nan 8.150 nan 0.000 0.494 53 P HA 0.218 nan 4.420 nan 0.000 0.266 53 P C -2.467 174.814 177.300 -0.032 0.000 1.195 53 P CA -0.686 62.388 63.100 -0.043 0.000 0.768 53 P CB -0.321 31.345 31.700 -0.056 0.000 0.838 54 P HA 0.026 nan 4.420 nan 0.000 0.262 54 P C 0.978 178.267 177.300 -0.019 0.000 1.182 54 P CA 1.330 64.417 63.100 -0.021 0.000 0.761 54 P CB 0.007 31.696 31.700 -0.019 0.000 0.795 55 G N 1.340 110.131 108.800 -0.015 0.000 2.148 55 G HA2 -0.191 3.778 3.960 0.015 0.000 0.254 55 G HA3 -0.191 3.778 3.960 0.015 0.000 0.254 55 G C -0.089 174.805 174.900 -0.011 0.000 0.981 55 G CA -0.112 44.981 45.100 -0.010 0.000 0.670 55 G HN 0.532 nan 8.290 nan 0.000 0.528 56 V N 0.243 120.146 119.914 -0.019 0.000 2.444 56 V HA 0.794 4.923 4.120 0.015 0.000 0.294 56 V C 0.658 176.736 176.094 -0.026 0.000 1.022 56 V CA -0.342 61.943 62.300 -0.025 0.000 0.850 56 V CB 1.286 33.081 31.823 -0.045 0.000 0.992 56 V HN 0.775 nan 8.190 nan 0.000 0.426 57 K N 3.341 123.730 120.400 -0.019 0.000 2.326 57 K HA 0.660 4.989 4.320 0.015 0.000 0.275 57 K C -0.555 176.027 176.600 -0.030 0.000 1.018 57 K CA -0.182 56.095 56.287 -0.016 0.000 0.962 57 K CB 1.108 33.608 32.500 -0.001 0.000 0.953 57 K HN 0.563 nan 8.250 nan 0.000 0.475 58 V N 3.895 123.793 119.914 -0.027 0.000 2.540 58 V HA 0.529 4.659 4.120 0.015 0.000 0.302 58 V C -0.634 175.446 176.094 -0.024 0.000 1.035 58 V CA -1.135 61.144 62.300 -0.034 0.000 0.873 58 V CB 1.734 33.541 31.823 -0.027 0.000 0.992 58 V HN 0.890 nan 8.190 nan 0.000 0.428 59 K N 3.204 123.594 120.400 -0.018 0.000 2.375 59 K HA 0.761 5.090 4.320 0.015 0.000 0.249 59 K C -1.281 175.306 176.600 -0.021 0.000 0.942 59 K CA -0.698 55.576 56.287 -0.021 0.000 0.806 59 K CB 2.734 35.294 32.500 0.098 0.000 1.227 59 K HN 0.377 nan 8.250 nan 0.000 0.430 60 V N 3.196 123.024 119.914 -0.144 0.000 2.540 60 V HA 0.561 4.691 4.120 0.015 0.000 0.302 60 V C -0.955 175.004 176.094 -0.225 0.000 1.035 60 V CA -0.777 61.477 62.300 -0.076 0.000 0.873 60 V CB 1.032 32.828 31.823 -0.044 0.000 0.992 60 V HN 0.567 nan 8.190 nan 0.000 0.428 61 F N 1.411 121.389 119.950 0.046 0.000 2.576 61 F HA 0.741 5.275 4.527 0.012 0.000 0.313 61 F C 0.918 176.761 175.800 0.071 0.000 1.078 61 F CA -0.583 57.471 58.000 0.090 0.000 0.921 61 F CB 2.017 41.122 39.000 0.175 0.000 1.232 61 F HN 0.632 nan 8.300 nan 0.000 0.459 62 G N 0.821 109.771 108.800 0.250 0.000 2.634 62 G HA2 0.336 4.305 3.960 0.015 0.000 0.255 62 G HA3 0.336 4.305 3.960 0.015 0.000 0.255 62 G C 0.829 175.849 174.900 0.201 0.000 1.205 62 G CA -0.573 44.637 45.100 0.182 0.000 0.884 62 G HN 0.531 nan 8.290 nan 0.000 0.549 63 V N 0.512 120.511 119.914 0.143 0.000 2.255 63 V HA -0.163 3.966 4.120 0.015 0.000 0.247 63 V C 2.583 178.736 176.094 0.099 0.000 1.051 63 V CA 2.379 64.751 62.300 0.121 0.000 1.018 63 V CB -0.497 31.378 31.823 0.086 0.000 0.641 63 V HN 0.639 nan 8.190 nan 0.000 0.445 64 D N 0.292 120.745 120.400 0.088 0.000 2.117 64 D HA -0.111 4.539 4.640 0.015 0.000 0.197 64 D C 2.194 178.546 176.300 0.086 0.000 0.987 64 D CA 1.638 55.681 54.000 0.070 0.000 0.829 64 D CB -0.404 40.432 40.800 0.061 0.000 0.961 64 D HN 0.442 nan 8.370 nan 0.000 0.460 65 A N 0.930 123.837 122.820 0.144 0.000 1.933 65 A HA -0.015 4.314 4.320 0.015 0.000 0.218 65 A C 2.294 179.969 177.584 0.151 0.000 1.175 65 A CA 2.047 54.211 52.037 0.211 0.000 0.628 65 A CB -0.626 18.582 19.000 0.347 0.000 0.814 65 A HN 0.231 nan 8.150 nan 0.000 0.444 66 A N -0.127 122.764 122.820 0.119 0.000 1.877 66 A HA -0.036 4.294 4.320 0.015 0.000 0.216 66 A C 2.153 179.621 177.584 -0.193 0.000 1.186 66 A CA 1.478 53.454 52.037 -0.102 0.000 0.620 66 A CB -0.618 18.459 19.000 0.129 0.000 0.822 66 A HN 0.466 nan 8.150 nan 0.000 0.443 67 L N -0.565 120.633 121.223 -0.043 0.000 2.083 67 L HA -0.200 4.149 4.340 0.015 0.000 0.209 67 L C 2.639 179.511 176.870 0.005 0.000 1.083 67 L CA 1.921 56.761 54.840 0.001 0.000 0.752 67 L CB -0.404 41.668 42.059 0.023 0.000 0.899 67 L HN 0.482 nan 8.230 nan 0.000 0.433 68 K N 0.352 120.732 120.400 -0.033 0.000 2.057 68 K HA -0.255 4.074 4.320 0.015 0.000 0.207 68 K C 2.078 178.590 176.600 -0.147 0.000 1.049 68 K CA 1.704 57.962 56.287 -0.047 0.000 0.931 68 K CB 0.091 32.589 32.500 -0.004 0.000 0.714 68 K HN 0.100 nan 8.250 nan 0.000 0.440 69 E N 0.081 120.120 120.200 -0.268 0.000 2.047 69 E HA -0.201 4.158 4.350 0.015 0.000 0.191 69 E C 1.627 177.817 176.600 -0.684 0.000 0.987 69 E CA 1.585 57.717 56.400 -0.446 0.000 0.799 69 E CB -0.453 28.889 29.700 -0.596 0.000 0.752 69 E HN 0.502 nan 8.360 nan 0.000 0.449 70 W N 1.036 121.702 121.300 -1.057 0.000 2.374 70 W HA -0.152 4.515 4.660 0.012 0.000 0.288 70 W C 2.233 178.570 176.519 -0.303 0.000 1.218 70 W CA 2.275 59.074 57.345 -0.910 0.000 1.245 70 W CB -0.531 28.477 29.460 -0.754 0.000 1.126 70 W HN 0.184 nan 8.180 nan 0.000 0.545 71 S N 0.339 115.831 115.700 -0.346 0.000 2.447 71 S HA -0.107 4.373 4.470 0.015 0.000 0.233 71 S C 0.915 175.302 174.600 -0.355 0.000 1.006 71 S CA 0.432 58.409 58.200 -0.372 0.000 0.957 71 S CB -0.609 62.522 63.200 -0.114 0.000 0.773 71 S HN 0.282 nan 8.310 nan 0.000 0.507 72 Q N 1.731 121.335 119.800 -0.327 0.000 2.392 72 Q HA 0.446 4.795 4.340 0.015 0.000 0.262 72 Q C 0.082 175.891 176.000 -0.318 0.000 1.003 72 Q CA 0.290 55.933 55.803 -0.267 0.000 0.888 72 Q CB 0.450 29.068 28.738 -0.200 0.000 1.260 72 Q HN 0.563 nan 8.270 nan 0.000 0.435 73 K N 0.645 120.881 120.400 -0.273 0.000 2.110 73 K HA 0.616 4.946 4.320 0.015 0.000 0.263 73 K C -0.227 176.274 176.600 -0.166 0.000 0.975 73 K CA -0.548 55.575 56.287 -0.273 0.000 0.895 73 K CB 1.893 34.237 32.500 -0.260 0.000 1.060 73 K HN 0.651 nan 8.250 nan 0.000 0.448 74 T N -1.036 113.436 114.554 -0.136 0.000 2.853 74 T HA 0.377 4.736 4.350 0.015 0.000 0.311 74 T C 0.942 175.611 174.700 -0.052 0.000 1.307 74 T CA 0.376 62.432 62.100 -0.073 0.000 1.019 74 T CB 1.294 70.137 68.868 -0.042 0.000 1.264 74 T HN 0.858 nan 8.240 nan 0.000 0.497 75 S N 0.992 116.675 115.700 -0.028 0.000 2.470 75 S HA 0.214 4.693 4.470 0.015 0.000 0.225 75 S C 0.444 175.046 174.600 0.003 0.000 1.006 75 S CA 0.136 58.326 58.200 -0.016 0.000 0.934 75 S CB 0.078 63.271 63.200 -0.012 0.000 0.778 75 S HN 0.511 nan 8.310 nan 0.000 0.517 76 V N 3.617 123.539 119.914 0.014 0.000 2.380 76 V HA 0.319 4.448 4.120 0.015 0.000 0.286 76 V C -0.192 175.936 176.094 0.056 0.000 1.015 76 V CA -1.058 61.263 62.300 0.034 0.000 0.834 76 V CB 1.324 33.169 31.823 0.037 0.000 1.009 76 V HN 0.524 nan 8.190 nan 0.000 0.428 77 E N 3.534 123.776 120.200 0.070 0.000 2.373 77 E HA 0.384 4.744 4.350 0.015 0.000 0.263 77 E C -0.383 176.298 176.600 0.135 0.000 1.073 77 E CA -0.597 55.869 56.400 0.111 0.000 0.894 77 E CB 1.798 31.570 29.700 0.121 0.000 1.008 77 E HN 0.693 nan 8.360 nan 0.000 0.420 78 E N 2.107 122.424 120.200 0.194 0.000 2.156 78 E HA 0.143 4.502 4.350 0.015 0.000 0.279 78 E C -0.915 175.771 176.600 0.142 0.000 0.965 78 E CA -0.736 55.764 56.400 0.167 0.000 0.789 78 E CB 0.977 30.799 29.700 0.203 0.000 1.098 78 E HN 0.336 nan 8.360 nan 0.000 0.397 79 K N 2.819 123.277 120.400 0.097 0.000 2.379 79 K HA 0.166 4.495 4.320 0.015 0.000 0.284 79 K C -0.362 176.241 176.600 0.005 0.000 1.044 79 K CA -0.280 56.054 56.287 0.079 0.000 0.974 79 K CB 0.946 33.509 32.500 0.106 0.000 0.962 79 K HN 0.364 nan 8.250 nan 0.000 0.474 80 V N 0.888 120.768 119.914 -0.057 0.000 2.656 80 V HA 0.509 4.638 4.120 0.015 0.000 0.307 80 V C -1.039 174.970 176.094 -0.142 0.000 1.051 80 V CA -1.100 61.087 62.300 -0.187 0.000 0.893 80 V CB 1.366 32.866 31.823 -0.538 0.000 0.999 80 V HN 0.679 nan 8.190 nan 0.000 0.426 81 F N 5.211 124.989 119.950 -0.287 0.000 2.361 81 F HA 0.670 5.204 4.527 0.012 0.000 0.364 81 F C -0.239 175.362 175.800 -0.333 0.000 1.120 81 F CA -0.775 57.041 58.000 -0.306 0.000 1.102 81 F CB 0.904 39.727 39.000 -0.295 0.000 1.183 81 F HN 0.538 nan 8.300 nan 0.000 0.476 82 L N 6.835 127.864 121.223 -0.322 0.000 2.331 82 L HA 0.302 4.651 4.340 0.015 0.000 0.278 82 L C -0.782 175.873 176.870 -0.357 0.000 1.106 82 L CA -0.723 53.869 54.840 -0.414 0.000 0.824 82 L CB 1.196 42.971 42.059 -0.473 0.000 1.142 82 L HN 0.531 nan 8.230 nan 0.000 0.443 83 L N 4.372 125.338 121.223 -0.427 0.000 2.349 83 L HA 0.575 4.924 4.340 0.015 0.000 0.278 83 L C -1.041 175.523 176.870 -0.509 0.000 0.996 83 L CA 0.081 54.748 54.840 -0.288 0.000 0.825 83 L CB 1.266 43.247 42.059 -0.129 0.000 1.243 83 L HN 0.188 nan 8.230 nan 0.000 0.412 84 F N 3.381 123.270 119.950 -0.102 0.000 2.507 84 F HA 0.472 5.010 4.527 0.017 0.000 0.327 84 F C 1.254 177.006 175.800 -0.080 0.000 1.068 84 F CA -0.640 57.306 58.000 -0.091 0.000 0.965 84 F CB 1.734 40.669 39.000 -0.109 0.000 1.192 84 F HN 0.498 nan 8.300 nan 0.000 0.476 85 K N 0.581 121.059 120.400 0.130 0.000 2.228 85 K HA -0.021 4.308 4.320 0.015 0.000 0.202 85 K C -0.491 176.145 176.600 0.059 0.000 1.051 85 K CA 0.951 57.277 56.287 0.065 0.000 0.960 85 K CB 0.051 32.584 32.500 0.053 0.000 0.743 85 K HN 0.868 nan 8.250 nan 0.000 0.458 86 N N -2.358 116.383 118.700 0.069 0.000 2.708 86 N HA 0.133 4.882 4.740 0.015 0.000 0.257 86 N C 0.239 175.707 175.510 -0.070 0.000 1.373 86 N CA -0.678 52.373 53.050 0.001 0.000 0.843 86 N CB 0.357 38.845 38.487 0.001 0.000 1.503 86 N HN -0.218 nan 8.380 nan 0.000 0.504 87 I N -0.470 120.038 120.570 -0.104 0.000 2.226 87 I HA -0.218 3.961 4.170 0.015 0.000 0.245 87 I C 1.534 177.540 176.117 -0.185 0.000 1.100 87 I CA 1.617 62.815 61.300 -0.170 0.000 1.374 87 I CB -0.251 37.667 38.000 -0.136 0.000 1.057 87 I HN 0.734 nan 8.210 nan 0.000 0.413 88 D N 0.372 120.702 120.400 -0.116 0.000 2.123 88 D HA -0.184 4.465 4.640 0.015 0.000 0.196 88 D C 2.049 178.279 176.300 -0.117 0.000 0.992 88 D CA 1.688 55.629 54.000 -0.100 0.000 0.833 88 D CB 0.114 40.881 40.800 -0.054 0.000 0.954 88 D HN 0.185 nan 8.370 nan 0.000 0.455 89 T N -1.028 113.468 114.554 -0.098 0.000 2.821 89 T HA -0.162 4.197 4.350 0.015 0.000 0.267 89 T C 2.145 176.694 174.700 -0.251 0.000 1.046 89 T CA 1.072 63.141 62.100 -0.053 0.000 1.139 89 T CB -0.704 68.234 68.868 0.116 0.000 0.871 89 T HN 0.365 nan 8.240 nan 0.000 0.454 90 C N 1.809 120.723 119.300 -0.644 0.000 2.432 90 C HA -0.030 4.439 4.460 0.015 0.000 0.277 90 C C 2.744 177.397 174.990 -0.562 0.000 1.249 90 C CA 1.143 59.467 59.018 -1.156 0.000 1.725 90 C CB -0.955 26.030 27.740 -1.259 0.000 2.028 90 C HN 0.597 nan 8.230 nan 0.000 0.477 91 K N 0.128 120.317 120.400 -0.351 0.000 2.063 91 K HA -0.194 4.135 4.320 0.015 0.000 0.208 91 K C 2.350 178.851 176.600 -0.166 0.000 1.048 91 K CA 1.645 57.808 56.287 -0.208 0.000 0.928 91 K CB -0.344 32.078 32.500 -0.130 0.000 0.713 91 K HN 0.534 nan 8.250 nan 0.000 0.442 92 R N 0.379 120.795 120.500 -0.140 0.000 2.091 92 R HA -0.131 4.218 4.340 0.015 0.000 0.238 92 R C 2.406 178.641 176.300 -0.108 0.000 1.136 92 R CA 1.783 57.830 56.100 -0.089 0.000 0.959 92 R CB -0.506 29.767 30.300 -0.045 0.000 0.856 92 R HN 0.300 nan 8.270 nan 0.000 0.437 93 V N -1.875 117.958 119.914 -0.135 0.000 2.453 93 V HA -0.135 3.994 4.120 0.015 0.000 0.247 93 V C 2.060 177.989 176.094 -0.275 0.000 1.048 93 V CA 1.474 63.690 62.300 -0.140 0.000 1.049 93 V CB -0.523 31.286 31.823 -0.024 0.000 0.672 93 V HN 0.199 nan 8.190 nan 0.000 0.457 94 M N 0.483 119.865 119.600 -0.365 0.000 2.132 94 M HA -0.107 4.382 4.480 0.015 0.000 0.263 94 M C 1.956 177.933 176.300 -0.538 0.000 1.065 94 M CA 2.049 56.995 55.300 -0.590 0.000 1.122 94 M CB -0.697 31.474 32.600 -0.715 0.000 1.365 94 M HN 0.312 nan 8.290 nan 0.000 0.411 95 D N 0.409 120.666 120.400 -0.239 0.000 2.218 95 D HA -0.080 4.569 4.640 0.015 0.000 0.204 95 D C 1.883 178.143 176.300 -0.066 0.000 0.976 95 D CA 1.222 55.195 54.000 -0.045 0.000 0.853 95 D CB -0.418 40.386 40.800 0.008 0.000 0.939 95 D HN 0.454 nan 8.370 nan 0.000 0.481 96 G N -1.016 107.712 108.800 -0.119 0.000 2.920 96 G HA2 0.275 4.244 3.960 0.015 0.000 0.208 96 G HA3 0.275 4.244 3.960 0.015 0.000 0.208 96 G C 1.177 176.010 174.900 -0.112 0.000 1.159 96 G CA 0.471 45.521 45.100 -0.084 0.000 0.784 96 G HN 0.431 nan 8.290 nan 0.000 0.535 97 G N -0.951 107.720 108.800 -0.215 0.000 2.179 97 G HA2 -0.200 3.769 3.960 0.015 0.000 0.220 97 G HA3 -0.200 3.769 3.960 0.015 0.000 0.220 97 G C 0.234 174.801 174.900 -0.555 0.000 0.990 97 G CA 0.026 44.986 45.100 -0.234 0.000 0.646 97 G HN 0.628 nan 8.290 nan 0.000 0.517 98 L N 3.398 124.190 121.223 -0.719 0.000 2.433 98 L HA 0.532 4.881 4.340 0.015 0.000 0.275 98 L C -1.690 174.719 176.870 -0.767 0.000 1.128 98 L CA -1.863 52.328 54.840 -1.081 0.000 0.875 98 L CB 0.274 41.901 42.059 -0.719 0.000 1.171 98 L HN 0.024 nan 8.230 nan 0.000 0.463 99 P HA 0.259 nan 4.420 nan 0.000 0.286 99 P C -0.884 176.230 177.300 -0.309 0.000 1.321 99 P CA 0.048 62.917 63.100 -0.385 0.000 0.790 99 P CB 0.539 32.118 31.700 -0.203 0.000 0.897 100 I N 3.408 123.802 120.570 -0.293 0.000 2.378 100 I HA 0.208 4.387 4.170 0.015 0.000 0.291 100 I C 1.575 177.582 176.117 -0.184 0.000 0.992 100 I CA -0.343 60.812 61.300 -0.242 0.000 1.154 100 I CB 2.199 40.035 38.000 -0.274 0.000 1.315 100 I HN 0.293 nan 8.210 nan 0.000 0.448 101 T N -0.259 114.202 114.554 -0.154 0.000 3.034 101 T HA 0.131 4.490 4.350 0.015 0.000 0.248 101 T C 0.721 175.351 174.700 -0.117 0.000 1.040 101 T CA 0.302 62.346 62.100 -0.094 0.000 1.107 101 T CB 0.245 69.091 68.868 -0.037 0.000 0.932 101 T HN 0.483 nan 8.240 nan 0.000 0.474 102 T N 2.152 116.574 114.554 -0.221 0.000 2.881 102 T HA 0.670 5.030 4.350 0.015 0.000 0.290 102 T C -1.877 172.483 174.700 -0.566 0.000 1.000 102 T CA -0.598 61.312 62.100 -0.317 0.000 0.978 102 T CB 2.110 70.816 68.868 -0.271 0.000 0.997 102 T HN 0.213 nan 8.240 nan 0.000 0.443 103 L N 4.125 125.005 121.223 -0.571 0.000 2.372 103 L HA 0.623 4.972 4.340 0.015 0.000 0.273 103 L C -0.740 175.690 176.870 -0.733 0.000 0.989 103 L CA -0.623 53.855 54.840 -0.603 0.000 0.841 103 L CB 1.335 43.157 42.059 -0.396 0.000 1.225 103 L HN 0.587 nan 8.230 nan 0.000 0.414 104 N N 5.692 123.896 118.700 -0.828 0.000 2.426 104 N HA 0.339 5.088 4.740 0.015 0.000 0.257 104 N C -0.980 174.322 175.510 -0.347 0.000 1.002 104 N CA -0.463 52.172 53.050 -0.692 0.000 0.942 104 N CB 0.695 38.841 38.487 -0.568 0.000 1.112 104 N HN 0.453 nan 8.380 nan 0.000 0.499 105 I N 3.709 124.149 120.570 -0.218 0.000 2.308 105 I HA 0.223 4.402 4.170 0.015 0.000 0.293 105 I C 1.449 177.564 176.117 -0.003 0.000 1.078 105 I CA -0.118 61.122 61.300 -0.100 0.000 1.292 105 I CB 0.036 37.993 38.000 -0.073 0.000 1.423 105 I HN 0.810 nan 8.210 nan 0.000 0.493 106 G N 4.869 113.676 108.800 0.012 0.000 2.608 106 G HA2 0.315 4.284 3.960 0.015 0.000 0.210 106 G HA3 0.315 4.284 3.960 0.015 0.000 0.210 106 G C 0.627 175.599 174.900 0.120 0.000 1.139 106 G CA 0.243 45.404 45.100 0.102 0.000 0.812 106 G HN 0.721 nan 8.290 nan 0.000 0.529 107 G N -0.596 108.248 108.800 0.073 0.000 2.608 107 G HA2 0.480 4.449 3.960 0.015 0.000 0.285 107 G HA3 0.480 4.449 3.960 0.015 0.000 0.285 107 G C -1.944 172.969 174.900 0.022 0.000 1.407 107 G CA -0.243 44.892 45.100 0.059 0.000 1.276 107 G HN 0.435 nan 8.290 nan 0.000 0.587 108 V N 1.679 121.600 119.914 0.012 0.000 2.532 108 V HA 0.697 4.826 4.120 0.015 0.000 0.294 108 V C 0.587 176.683 176.094 0.003 0.000 1.036 108 V CA -0.747 61.554 62.300 0.002 0.000 0.876 108 V CB 1.193 33.013 31.823 -0.006 0.000 1.012 108 V HN 1.253 nan 8.190 nan 0.000 0.432 109 A N 3.690 126.510 122.820 0.000 0.000 2.386 109 A HA 0.577 4.906 4.320 0.015 0.000 0.248 109 A C 0.219 177.808 177.584 0.007 0.000 1.082 109 A CA -0.127 51.911 52.037 0.002 0.000 0.789 109 A CB 0.360 19.359 19.000 -0.002 0.000 1.025 109 A HN 0.840 nan 8.150 nan 0.000 0.490 110 K N 0.851 121.256 120.400 0.009 0.000 2.401 110 K HA 0.361 4.690 4.320 0.015 0.000 0.278 110 K C 0.295 176.903 176.600 0.014 0.000 1.018 110 K CA 1.044 57.339 56.287 0.013 0.000 0.981 110 K CB 0.211 32.718 32.500 0.013 0.000 0.933 110 K HN 0.904 nan 8.250 nan 0.000 0.477 111 T N 1.045 115.609 114.554 0.018 0.000 2.865 111 T HA 0.448 4.808 4.350 0.015 0.000 0.294 111 T C -2.156 172.556 174.700 0.021 0.000 1.119 111 T CA -1.816 60.294 62.100 0.017 0.000 1.007 111 T CB 1.540 70.417 68.868 0.015 0.000 1.225 111 T HN 0.309 nan 8.240 nan 0.000 0.515 112 P HA -0.014 nan 4.420 nan 0.000 0.220 112 P C 1.091 178.407 177.300 0.027 0.000 1.148 112 P CA 0.961 64.073 63.100 0.020 0.000 0.803 112 P CB 0.014 31.723 31.700 0.016 0.000 0.782 113 Q N -1.347 118.471 119.800 0.029 0.000 2.451 113 Q HA 0.061 4.410 4.340 0.015 0.000 0.206 113 Q C 0.509 176.543 176.000 0.057 0.000 0.947 113 Q CA 0.612 56.437 55.803 0.038 0.000 0.937 113 Q CB -0.074 28.681 28.738 0.028 0.000 1.025 113 Q HN 0.261 nan 8.270 nan 0.000 0.511 114 R N 0.281 120.814 120.500 0.056 0.000 2.604 114 R HA 0.400 4.749 4.340 0.015 0.000 0.287 114 R C -0.463 175.888 176.300 0.084 0.000 0.970 114 R CA -0.740 55.409 56.100 0.081 0.000 0.946 114 R CB 1.348 31.682 30.300 0.056 0.000 1.127 114 R HN -0.123 nan 8.270 nan 0.000 0.473 115 K N 0.854 121.333 120.400 0.131 0.000 2.183 115 K HA 0.268 4.597 4.320 0.015 0.000 0.274 115 K C -0.136 176.480 176.600 0.028 0.000 1.009 115 K CA -0.418 55.903 56.287 0.057 0.000 0.888 115 K CB 1.345 33.822 32.500 -0.038 0.000 1.078 115 K HN 0.787 nan 8.250 nan 0.000 0.459 116 G N 3.868 112.667 108.800 -0.002 0.000 2.365 116 G HA2 0.214 4.183 3.960 0.015 0.000 0.249 116 G HA3 0.214 4.183 3.960 0.015 0.000 0.249 116 G C 0.390 175.221 174.900 -0.115 0.000 1.288 116 G CA -0.314 44.771 45.100 -0.025 0.000 0.887 116 G HN 0.764 nan 8.290 nan 0.000 0.524 117 I N 0.956 121.413 120.570 -0.189 0.000 3.739 117 I HA 0.166 4.345 4.170 0.015 0.000 0.272 117 I C 1.234 177.230 176.117 -0.202 0.000 1.167 117 I CA 0.378 61.402 61.300 -0.461 0.000 1.386 117 I CB 0.405 38.097 38.000 -0.514 0.000 1.490 117 I HN 0.593 nan 8.210 nan 0.000 0.452 118 S N -1.009 114.639 115.700 -0.087 0.000 2.697 118 S HA 0.255 4.734 4.470 0.015 0.000 0.289 118 S C 0.384 174.991 174.600 0.010 0.000 1.149 118 S CA -0.569 57.624 58.200 -0.010 0.000 0.850 118 S CB 1.847 65.054 63.200 0.011 0.000 1.151 118 S HN 0.083 nan 8.310 nan 0.000 0.491 119 Q N 0.914 120.733 119.800 0.031 0.000 2.181 119 Q HA -0.118 4.231 4.340 0.015 0.000 0.205 119 Q C 1.852 177.875 176.000 0.037 0.000 0.980 119 Q CA 2.440 58.264 55.803 0.035 0.000 0.862 119 Q CB -0.511 28.253 28.738 0.043 0.000 0.905 119 Q HN 0.884 nan 8.270 nan 0.000 0.429 120 S N -2.129 113.600 115.700 0.048 0.000 2.497 120 S HA 0.186 4.665 4.470 0.015 0.000 0.218 120 S C 0.572 175.195 174.600 0.038 0.000 1.023 120 S CA -0.335 57.899 58.200 0.057 0.000 0.913 120 S CB 0.726 63.985 63.200 0.099 0.000 0.800 120 S HN 0.003 nan 8.310 nan 0.000 0.505 121 V N 1.846 121.772 119.914 0.021 0.000 2.577 121 V HA 0.635 4.764 4.120 0.015 0.000 0.303 121 V C -0.730 175.354 176.094 -0.016 0.000 1.042 121 V CA -0.497 61.806 62.300 0.005 0.000 0.872 121 V CB 1.819 33.645 31.823 0.005 0.000 0.998 121 V HN 0.328 nan 8.190 nan 0.000 0.423 122 S N 5.197 120.895 115.700 -0.003 0.000 2.536 122 S HA 0.874 5.353 4.470 0.015 0.000 0.298 122 S C -0.885 173.735 174.600 0.033 0.000 1.083 122 S CA -0.621 57.585 58.200 0.010 0.000 0.995 122 S CB 1.779 64.990 63.200 0.017 0.000 1.058 122 S HN 0.528 nan 8.310 nan 0.000 0.488 123 L N 1.884 123.163 121.223 0.093 0.000 2.445 123 L HA 0.547 4.896 4.340 0.015 0.000 0.262 123 L C 0.130 177.089 176.870 0.148 0.000 0.974 123 L CA -0.740 54.143 54.840 0.073 0.000 0.822 123 L CB 2.432 44.491 42.059 -0.000 0.000 1.339 123 L HN 0.771 nan 8.230 nan 0.000 0.409 124 S N -0.318 115.411 115.700 0.048 0.000 2.632 124 S HA 0.175 4.654 4.470 0.015 0.000 0.267 124 S C 0.809 175.382 174.600 -0.045 0.000 1.276 124 S CA -0.373 57.872 58.200 0.075 0.000 0.998 124 S CB 1.623 64.840 63.200 0.029 0.000 0.953 124 S HN 0.816 nan 8.310 nan 0.000 0.547 125 E N 0.507 120.737 120.200 0.051 0.000 2.085 125 E HA -0.233 4.126 4.350 0.015 0.000 0.194 125 E C 0.876 177.391 176.600 -0.141 0.000 0.994 125 E CA 1.680 58.031 56.400 -0.082 0.000 0.801 125 E CB -0.217 29.544 29.700 0.102 0.000 0.743 125 E HN 0.740 nan 8.360 nan 0.000 0.453 126 D N 0.362 120.720 120.400 -0.071 0.000 2.144 126 D HA -0.151 4.498 4.640 0.015 0.000 0.199 126 D C 1.717 177.953 176.300 -0.106 0.000 0.984 126 D CA 1.015 54.971 54.000 -0.073 0.000 0.834 126 D CB -0.129 40.647 40.800 -0.041 0.000 0.955 126 D HN 0.320 nan 8.370 nan 0.000 0.465 127 E N -0.090 120.037 120.200 -0.120 0.000 2.072 127 E HA -0.097 4.262 4.350 0.015 0.000 0.191 127 E C 2.240 178.730 176.600 -0.183 0.000 0.985 127 E CA 0.499 56.820 56.400 -0.131 0.000 0.801 127 E CB 0.175 29.810 29.700 -0.107 0.000 0.750 127 E HN 0.062 nan 8.360 nan 0.000 0.452 128 V N 1.124 120.863 119.914 -0.292 0.000 2.407 128 V HA -0.264 3.865 4.120 0.015 0.000 0.248 128 V C 2.255 178.217 176.094 -0.219 0.000 1.055 128 V CA 1.698 63.793 62.300 -0.340 0.000 1.049 128 V CB -0.402 31.012 31.823 -0.681 0.000 0.662 128 V HN 0.107 nan 8.190 nan 0.000 0.455 129 K N -0.571 119.717 120.400 -0.186 0.000 2.063 129 K HA -0.182 4.147 4.320 0.015 0.000 0.208 129 K C 2.303 178.842 176.600 -0.102 0.000 1.048 129 K CA 1.792 58.007 56.287 -0.119 0.000 0.928 129 K CB -1.050 31.395 32.500 -0.091 0.000 0.713 129 K HN 0.744 nan 8.250 nan 0.000 0.442 130 T N 1.511 116.002 114.554 -0.105 0.000 2.777 130 T HA 0.010 4.369 4.350 0.015 0.000 0.266 130 T C 1.841 176.483 174.700 -0.096 0.000 1.040 130 T CA 1.319 63.364 62.100 -0.093 0.000 1.141 130 T CB -0.273 68.539 68.868 -0.094 0.000 0.868 130 T HN 0.162 nan 8.240 nan 0.000 0.444 131 L N 0.378 121.534 121.223 -0.112 0.000 2.046 131 L HA -0.026 4.323 4.340 0.015 0.000 0.208 131 L C 2.473 179.295 176.870 -0.082 0.000 1.077 131 L CA 1.049 55.826 54.840 -0.105 0.000 0.747 131 L CB -0.593 41.397 42.059 -0.114 0.000 0.896 131 L HN 0.252 nan 8.230 nan 0.000 0.432 132 L N -0.303 120.871 121.223 -0.082 0.000 2.083 132 L HA -0.239 4.110 4.340 0.015 0.000 0.209 132 L C 2.641 179.470 176.870 -0.069 0.000 1.083 132 L CA 1.399 56.200 54.840 -0.064 0.000 0.752 132 L CB -0.457 41.564 42.059 -0.063 0.000 0.899 132 L HN 0.361 nan 8.230 nan 0.000 0.433 133 E N 0.574 120.728 120.200 -0.077 0.000 2.106 133 E HA -0.211 4.149 4.350 0.015 0.000 0.192 133 E C 2.356 178.894 176.600 -0.104 0.000 0.984 133 E CA 0.905 57.249 56.400 -0.092 0.000 0.806 133 E CB 0.015 29.664 29.700 -0.084 0.000 0.750 133 E HN 0.467 nan 8.360 nan 0.000 0.458 134 L N 0.586 121.779 121.223 -0.051 0.000 2.046 134 L HA -0.199 4.150 4.340 0.015 0.000 0.208 134 L C 2.855 179.731 176.870 0.009 0.000 1.077 134 L CA 1.596 56.458 54.840 0.037 0.000 0.747 134 L CB -0.625 41.449 42.059 0.025 0.000 0.896 134 L HN 0.064 nan 8.230 nan 0.000 0.432 135 K N -0.183 120.198 120.400 -0.031 0.000 2.032 135 K HA -0.174 4.155 4.320 0.015 0.000 0.209 135 K C 2.079 178.647 176.600 -0.054 0.000 1.048 135 K CA 2.066 58.336 56.287 -0.028 0.000 0.927 135 K CB -0.858 31.628 32.500 -0.024 0.000 0.712 135 K HN 0.449 nan 8.250 nan 0.000 0.441 136 T N 0.914 115.416 114.554 -0.086 0.000 2.708 136 T HA -0.040 4.319 4.350 0.015 0.000 0.266 136 T C 2.002 176.598 174.700 -0.173 0.000 1.037 136 T CA 1.836 63.872 62.100 -0.107 0.000 1.146 136 T CB -0.197 68.609 68.868 -0.103 0.000 0.865 136 T HN 0.482 nan 8.240 nan 0.000 0.435 137 K N -0.252 119.963 120.400 -0.308 0.000 2.116 137 K HA 0.014 4.343 4.320 0.015 0.000 0.203 137 K C 1.298 177.555 176.600 -0.570 0.000 1.052 137 K CA 1.099 57.044 56.287 -0.568 0.000 0.952 137 K CB 0.032 31.914 32.500 -1.030 0.000 0.729 137 K HN 0.404 nan 8.250 nan 0.000 0.446 138 Y N -0.621 119.640 120.300 -0.064 0.000 2.500 138 Y HA 0.179 4.739 4.550 0.016 0.000 0.246 138 Y C 0.155 176.018 175.900 -0.062 0.000 1.146 138 Y CA -0.943 57.115 58.100 -0.071 0.000 1.230 138 Y CB 0.217 38.617 38.460 -0.100 0.000 1.214 138 Y HN 0.049 nan 8.280 nan 0.000 0.526 139 N N 0.343 119.071 118.700 0.046 0.000 2.747 139 N HA -0.191 4.559 4.740 0.015 0.000 0.249 139 N C -0.512 175.013 175.510 0.024 0.000 1.107 139 N CA 0.631 53.697 53.050 0.025 0.000 0.707 139 N CB -1.215 37.286 38.487 0.024 0.000 1.054 139 N HN 0.168 nan 8.380 nan 0.000 0.555 140 V N 0.490 120.417 119.914 0.022 0.000 2.614 140 V HA 0.203 4.332 4.120 0.015 0.000 0.291 140 V C 0.308 176.391 176.094 -0.019 0.000 1.049 140 V CA -0.292 61.993 62.300 -0.024 0.000 1.038 140 V CB 1.077 32.861 31.823 -0.065 0.000 0.980 140 V HN 0.347 nan 8.190 nan 0.000 0.481 141 D N 5.454 125.845 120.400 -0.015 0.000 2.339 141 D HA 0.308 4.957 4.640 0.015 0.000 0.241 141 D C -0.535 175.754 176.300 -0.018 0.000 1.183 141 D CA 0.104 54.135 54.000 0.052 0.000 0.859 141 D CB 1.055 41.933 40.800 0.129 0.000 1.067 141 D HN 0.362 nan 8.370 nan 0.000 0.484 142 V N 6.026 125.948 119.914 0.014 0.000 2.398 142 V HA 0.503 4.632 4.120 0.015 0.000 0.286 142 V C -0.511 175.617 176.094 0.056 0.000 1.026 142 V CA -0.670 61.579 62.300 -0.084 0.000 0.868 142 V CB 0.542 32.322 31.823 -0.071 0.000 0.982 142 V HN 0.507 nan 8.190 nan 0.000 0.443 143 Y N 3.050 123.323 120.300 -0.045 0.000 2.571 143 Y HA 0.831 5.389 4.550 0.013 0.000 0.341 143 Y C -1.463 174.415 175.900 -0.037 0.000 1.076 143 Y CA -1.698 56.366 58.100 -0.060 0.000 1.029 143 Y CB 1.331 39.691 38.460 -0.168 0.000 1.308 143 Y HN 0.344 nan 8.280 nan 0.000 0.461 144 L N 3.244 124.590 121.223 0.205 0.000 2.292 144 L HA 0.549 4.898 4.340 0.015 0.000 0.284 144 L C -0.416 176.619 176.870 0.275 0.000 1.065 144 L CA 0.099 55.036 54.840 0.162 0.000 0.806 144 L CB 1.321 43.437 42.059 0.095 0.000 1.175 144 L HN 0.789 nan 8.230 nan 0.000 0.431 145 Q N 2.622 122.608 119.800 0.310 0.000 2.430 145 Q HA 0.201 4.550 4.340 0.015 0.000 0.253 145 Q C -0.006 176.263 176.000 0.448 0.000 0.945 145 Q CA -0.272 55.763 55.803 0.386 0.000 0.964 145 Q CB 1.545 30.622 28.738 0.564 0.000 1.460 145 Q HN 0.726 nan 8.270 nan 0.000 0.428 146 M N 4.089 123.897 119.600 0.346 0.000 2.098 146 M HA 0.153 4.642 4.480 0.015 0.000 0.262 146 M C 0.375 176.987 176.300 0.521 0.000 1.072 146 M CA 1.507 57.020 55.300 0.355 0.000 1.133 146 M CB 0.502 33.232 32.600 0.217 0.000 1.344 146 M HN 0.640 nan 8.290 nan 0.000 0.414 147 I N -5.154 115.579 120.570 0.272 0.000 3.145 147 I HA 0.404 4.583 4.170 0.015 0.000 0.313 147 I C -2.407 173.432 176.117 -0.463 0.000 1.122 147 I CA -2.335 58.874 61.300 -0.152 0.000 0.987 147 I CB 0.798 38.686 38.000 -0.187 0.000 1.236 147 I HN -0.183 nan 8.210 nan 0.000 0.453 148 P HA -0.080 nan 4.420 nan 0.000 0.219 148 P C 0.247 177.364 177.300 -0.305 0.000 1.146 148 P CA 1.332 63.971 63.100 -0.768 0.000 0.808 148 P CB 0.065 31.302 31.700 -0.770 0.000 0.779 149 D N -1.939 118.318 120.400 -0.238 0.000 2.395 149 D HA 0.056 4.705 4.640 0.015 0.000 0.213 149 D C 0.770 177.028 176.300 -0.069 0.000 1.110 149 D CA 0.322 54.244 54.000 -0.129 0.000 0.835 149 D CB 0.053 40.780 40.800 -0.122 0.000 0.965 149 D HN 0.207 nan 8.370 nan 0.000 0.505 150 S N -0.558 115.114 115.700 -0.045 0.000 2.713 150 S HA 0.244 4.723 4.470 0.015 0.000 0.277 150 S C 0.361 174.980 174.600 0.032 0.000 1.168 150 S CA -0.830 57.375 58.200 0.008 0.000 0.994 150 S CB 1.873 65.097 63.200 0.038 0.000 1.054 150 S HN 0.026 nan 8.310 nan 0.000 0.555 151 E N 0.588 120.814 120.200 0.044 0.000 2.465 151 E HA 0.020 4.379 4.350 0.015 0.000 0.260 151 E C -0.436 176.199 176.600 0.057 0.000 0.980 151 E CA 0.133 56.560 56.400 0.045 0.000 0.927 151 E CB 0.378 30.110 29.700 0.054 0.000 0.934 151 E HN 0.509 nan 8.360 nan 0.000 0.459 152 K N 5.712 126.119 120.400 0.011 0.000 2.265 152 K HA 0.319 4.649 4.320 0.015 0.000 0.267 152 K C -0.976 175.582 176.600 -0.071 0.000 0.994 152 K CA -0.531 55.725 56.287 -0.052 0.000 0.860 152 K CB 0.661 33.024 32.500 -0.228 0.000 1.099 152 K HN 0.488 nan 8.250 nan 0.000 0.448 153 I N 5.381 125.940 120.570 -0.019 0.000 2.382 153 I HA 0.209 4.388 4.170 0.015 0.000 0.285 153 I C 0.244 176.379 176.117 0.030 0.000 1.007 153 I CA -0.926 60.398 61.300 0.041 0.000 1.142 153 I CB 1.094 39.162 38.000 0.114 0.000 1.289 153 I HN 0.574 nan 8.210 nan 0.000 0.453 154 H N 4.765 123.918 119.070 0.138 0.000 2.771 154 H HA 0.028 4.593 4.556 0.015 0.000 0.364 154 H C 0.879 176.288 175.328 0.135 0.000 1.133 154 H CA -0.390 55.752 56.048 0.156 0.000 1.423 154 H CB 1.850 31.679 29.762 0.112 0.000 1.425 154 H HN 0.523 nan 8.280 nan 0.000 0.606 155 L N 2.563 123.923 121.223 0.229 0.000 2.043 155 L HA -0.243 4.106 4.340 0.015 0.000 0.212 155 L C 2.548 179.503 176.870 0.140 0.000 1.075 155 L CA 2.441 57.363 54.840 0.137 0.000 0.752 155 L CB -1.125 40.980 42.059 0.077 0.000 0.891 155 L HN 0.873 nan 8.230 nan 0.000 0.432 156 T N -5.230 109.411 114.554 0.144 0.000 2.788 156 T HA -0.185 4.174 4.350 0.015 0.000 0.268 156 T C 1.757 176.537 174.700 0.134 0.000 1.044 156 T CA 1.824 63.991 62.100 0.110 0.000 1.139 156 T CB -1.164 67.749 68.868 0.075 0.000 0.867 156 T HN 0.391 nan 8.240 nan 0.000 0.454 157 T N 1.619 116.277 114.554 0.172 0.000 2.821 157 T HA 0.014 4.373 4.350 0.015 0.000 0.267 157 T C 2.139 176.984 174.700 0.241 0.000 1.046 157 T CA 0.967 63.175 62.100 0.180 0.000 1.139 157 T CB -0.531 68.457 68.868 0.201 0.000 0.871 157 T HN 0.254 nan 8.240 nan 0.000 0.454 158 V N 1.293 121.373 119.914 0.276 0.000 2.287 158 V HA -0.161 3.968 4.120 0.015 0.000 0.248 158 V C 2.648 179.017 176.094 0.459 0.000 1.053 158 V CA 1.416 63.953 62.300 0.394 0.000 1.027 158 V CB -0.690 31.285 31.823 0.254 0.000 0.646 158 V HN 0.313 nan 8.190 nan 0.000 0.447 159 V N -0.247 119.846 119.914 0.298 0.000 2.295 159 V HA -0.271 3.859 4.120 0.015 0.000 0.246 159 V C 2.406 178.640 176.094 0.234 0.000 1.049 159 V CA 2.160 64.630 62.300 0.285 0.000 1.024 159 V CB -0.671 31.239 31.823 0.144 0.000 0.648 159 V HN 0.609 nan 8.190 nan 0.000 0.447 160 E N -0.110 120.183 120.200 0.155 0.000 2.085 160 E HA -0.239 4.121 4.350 0.015 0.000 0.194 160 E C 2.282 178.900 176.600 0.030 0.000 0.994 160 E CA 1.373 57.823 56.400 0.083 0.000 0.801 160 E CB -0.114 29.622 29.700 0.061 0.000 0.743 160 E HN 0.571 nan 8.360 nan 0.000 0.453 161 K N -0.668 119.738 120.400 0.009 0.000 2.166 161 K HA -0.012 4.317 4.320 0.015 0.000 0.201 161 K C 1.397 177.749 176.600 -0.413 0.000 1.052 161 K CA 0.794 56.936 56.287 -0.241 0.000 0.969 161 K CB 0.250 32.508 32.500 -0.403 0.000 0.761 161 K HN 0.166 nan 8.250 nan 0.000 0.459 162 Y N -1.532 118.752 120.300 -0.027 0.000 2.444 162 Y HA 0.202 4.761 4.550 0.016 0.000 0.252 162 Y C 0.320 175.815 175.900 -0.676 0.000 1.091 162 Y CA -0.155 57.759 58.100 -0.310 0.000 1.276 162 Y CB 0.772 39.053 38.460 -0.299 0.000 1.170 162 Y HN -0.136 nan 8.280 nan 0.000 0.517 163 F N 1.137 121.169 119.950 0.137 0.000 2.576 163 F HA 0.349 4.885 4.527 0.015 0.000 0.365 163 F C -2.532 173.296 175.800 0.046 0.000 1.506 163 F CA -2.368 55.681 58.000 0.082 0.000 1.113 163 F CB 0.458 39.506 39.000 0.079 0.000 1.293 163 F HN -0.222 nan 8.300 nan 0.000 0.540 164 P HA 0.245 nan 4.420 nan 0.000 0.250 164 P C -0.002 177.345 177.300 0.080 0.000 1.161 164 P CA 1.403 64.549 63.100 0.075 0.000 0.863 164 P CB 0.412 32.123 31.700 0.019 0.000 0.827 165 E N 0.000 120.250 120.200 0.083 0.000 2.725 165 E HA 0.000 4.359 4.350 0.015 0.000 0.291 165 E CA 0.000 56.439 56.400 0.065 0.000 0.976 165 E CB 0.000 29.748 29.700 0.079 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440