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 2xm3_1_F DATA FIRST_RESID 9 DATA SEQUENCE EMKKGRGYVY QLEYHLIWCV KYRHQVLVGE VADGLKDILR DIAAQNGLEV DATA SEQUENCE ITMEVMPDHV HLLLSATPQQ AIPDFVKALK GASARRMFVA YPQLKEKLWG DATA SEQUENCE GNLWNPSYCI LTVSENTRAQ IQKYIE 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.517 176.600 -0.138 0.000 1.382 9 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 9 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 10 M N 1.744 121.255 119.600 -0.149 0.000 2.283 10 M HA 0.486 4.966 4.480 -0.000 0.000 0.314 10 M C -0.138 176.010 176.300 -0.254 0.000 1.153 10 M CA 0.040 55.218 55.300 -0.204 0.000 1.084 10 M CB 0.776 33.280 32.600 -0.161 0.000 1.468 10 M HN -0.013 nan 8.290 nan 0.000 0.474 11 K N 0.884 121.013 120.400 -0.451 0.000 2.267 11 K HA 0.566 4.886 4.320 -0.000 0.000 0.246 11 K C -0.918 175.352 176.600 -0.550 0.000 0.954 11 K CA -0.795 55.154 56.287 -0.564 0.000 0.824 11 K CB 2.236 34.216 32.500 -0.867 0.000 1.167 11 K HN 0.447 nan 8.250 nan 0.000 0.431 12 K N 0.539 120.783 120.400 -0.261 0.000 2.324 12 K HA 0.525 4.845 4.320 -0.000 0.000 0.253 12 K C -0.472 176.164 176.600 0.060 0.000 0.932 12 K CA -0.880 55.359 56.287 -0.082 0.000 0.799 12 K CB 2.153 34.611 32.500 -0.070 0.000 1.154 12 K HN 0.738 nan 8.250 nan 0.000 0.425 13 G N 0.521 109.348 108.800 0.045 0.000 2.816 13 G HA2 0.224 4.184 3.960 -0.000 0.000 0.288 13 G HA3 0.224 4.184 3.960 -0.000 0.000 0.288 13 G C 0.266 174.882 174.900 -0.473 0.000 1.334 13 G CA -0.554 44.476 45.100 -0.117 0.000 0.978 13 G HN 0.541 nan 8.290 nan 0.000 0.493 14 R N -0.519 119.706 120.500 -0.457 0.000 2.096 14 R HA -0.020 4.320 4.340 -0.000 0.000 0.240 14 R C 1.661 177.713 176.300 -0.414 0.000 1.139 14 R CA 2.422 58.323 56.100 -0.331 0.000 0.952 14 R CB -0.657 29.545 30.300 -0.163 0.000 0.854 14 R HN 0.619 nan 8.270 nan 0.000 0.436 15 G N -1.640 106.712 108.800 -0.747 0.000 4.432 15 G HA2 0.371 4.331 3.960 -0.000 0.000 0.294 15 G HA3 0.371 4.331 3.960 -0.000 0.000 0.294 15 G C -1.247 173.540 174.900 -0.188 0.000 1.141 15 G CA -0.039 44.864 45.100 -0.327 0.000 0.895 15 G HN 0.334 nan 8.290 nan 0.000 0.548 16 Y N -2.460 117.897 120.300 0.096 0.000 2.732 16 Y HA 0.610 5.160 4.550 -0.000 0.000 0.342 16 Y C -1.015 175.000 175.900 0.193 0.000 1.203 16 Y CA -2.223 55.955 58.100 0.131 0.000 1.092 16 Y CB 0.728 39.263 38.460 0.125 0.000 1.345 16 Y HN 0.431 nan 8.280 nan 0.000 0.458 17 V N 0.062 120.193 119.914 0.363 0.000 2.709 17 V HA 0.981 5.101 4.120 -0.000 0.000 0.308 17 V C -1.416 174.831 176.094 0.254 0.000 1.062 17 V CA -1.057 61.364 62.300 0.202 0.000 0.901 17 V CB 1.403 33.266 31.823 0.067 0.000 1.003 17 V HN 1.388 nan 8.190 nan 0.000 0.425 18 Y N 1.187 121.523 120.300 0.060 0.000 2.689 18 Y HA 0.872 5.422 4.550 -0.000 0.000 0.333 18 Y C -1.037 174.838 175.900 -0.042 0.000 1.208 18 Y CA -1.142 56.962 58.100 0.007 0.000 1.055 18 Y CB 1.898 40.374 38.460 0.026 0.000 1.304 18 Y HN 0.747 nan 8.280 nan 0.000 0.455 19 Q N 1.831 121.676 119.800 0.076 0.000 2.526 19 Q HA 0.569 4.909 4.340 -0.000 0.000 0.238 19 Q C -2.564 173.434 176.000 -0.003 0.000 0.866 19 Q CA -0.322 55.471 55.803 -0.015 0.000 0.801 19 Q CB 1.341 30.013 28.738 -0.110 0.000 1.380 19 Q HN 0.829 nan 8.270 nan 0.000 0.446 20 L N 3.115 124.343 121.223 0.008 0.000 2.377 20 L HA 0.631 4.971 4.340 -0.000 0.000 0.270 20 L C -0.281 176.362 176.870 -0.378 0.000 0.991 20 L CA -0.426 54.287 54.840 -0.211 0.000 0.851 20 L CB 1.813 43.786 42.059 -0.144 0.000 1.218 20 L HN 0.542 nan 8.230 nan 0.000 0.420 21 E N 2.396 122.284 120.200 -0.520 0.000 2.277 21 E HA 0.659 5.009 4.350 -0.000 0.000 0.266 21 E C -1.735 174.499 176.600 -0.611 0.000 0.901 21 E CA -0.857 55.273 56.400 -0.449 0.000 0.782 21 E CB 2.794 32.334 29.700 -0.267 0.000 1.228 21 E HN 0.295 nan 8.360 nan 0.000 0.424 22 Y N -0.193 120.037 120.300 -0.116 0.000 2.513 22 Y HA 0.282 4.832 4.550 0.000 0.000 0.340 22 Y C -0.340 175.517 175.900 -0.070 0.000 1.055 22 Y CA -1.106 56.968 58.100 -0.043 0.000 1.020 22 Y CB 1.568 40.081 38.460 0.090 0.000 1.301 22 Y HN 0.451 nan 8.280 nan 0.000 0.453 23 H N 2.894 122.135 119.070 0.286 0.000 2.489 23 H HA 0.499 5.055 4.556 -0.000 0.000 0.322 23 H C -1.269 174.226 175.328 0.279 0.000 1.091 23 H CA -0.578 55.635 56.048 0.274 0.000 1.291 23 H CB 2.166 32.065 29.762 0.228 0.000 1.436 23 H HN 0.503 nan 8.280 nan 0.000 0.480 24 L N 5.312 126.781 121.223 0.410 0.000 2.381 24 L HA 0.504 4.844 4.340 -0.000 0.000 0.274 24 L C -1.288 175.776 176.870 0.324 0.000 0.988 24 L CA -0.333 54.721 54.840 0.357 0.000 0.824 24 L CB 0.936 43.206 42.059 0.351 0.000 1.263 24 L HN 0.491 nan 8.230 nan 0.000 0.410 25 I N 4.406 125.148 120.570 0.287 0.000 2.647 25 I HA 0.654 4.824 4.170 -0.000 0.000 0.295 25 I C -1.483 174.779 176.117 0.243 0.000 1.078 25 I CA -0.504 60.876 61.300 0.132 0.000 1.048 25 I CB 2.019 40.042 38.000 0.039 0.000 1.239 25 I HN 0.827 nan 8.210 nan 0.000 0.421 26 W N 4.360 125.652 121.300 -0.012 0.000 3.248 26 W HA 0.744 5.404 4.660 0.000 0.000 0.311 26 W C -1.884 174.629 176.519 -0.011 0.000 1.258 26 W CA -0.836 56.477 57.345 -0.053 0.000 1.191 26 W CB 0.225 29.585 29.460 -0.166 0.000 1.389 26 W HN 0.447 nan 8.180 nan 0.000 0.561 27 C N 1.004 120.466 119.300 0.269 0.000 2.505 27 C HA 0.773 5.233 4.460 -0.000 0.000 0.358 27 C C 0.561 175.831 174.990 0.466 0.000 1.226 27 C CA -0.829 58.347 59.018 0.263 0.000 1.900 27 C CB 1.211 29.055 27.740 0.172 0.000 2.306 27 C HN 0.548 nan 8.230 nan 0.000 0.512 28 V N 1.888 122.039 119.914 0.396 0.000 2.686 28 V HA 0.147 4.267 4.120 -0.000 0.000 0.295 28 V C 0.415 176.572 176.094 0.105 0.000 1.055 28 V CA -0.069 62.437 62.300 0.343 0.000 1.050 28 V CB 0.723 32.666 31.823 0.202 0.000 0.984 28 V HN 0.846 nan 8.190 nan 0.000 0.482 29 K N 3.701 124.070 120.400 -0.051 0.000 2.489 29 K HA 0.002 4.322 4.320 -0.000 0.000 0.278 29 K C 0.019 176.287 176.600 -0.553 0.000 1.000 29 K CA 0.617 56.667 56.287 -0.395 0.000 1.012 29 K CB -0.401 31.734 32.500 -0.609 0.000 0.903 29 K HN 0.632 nan 8.250 nan 0.000 0.485 30 Y N 1.023 121.197 120.300 -0.210 0.000 4.916 30 Y HA -0.390 4.160 4.550 -0.000 0.000 0.247 30 Y C 0.691 176.469 175.900 -0.204 0.000 0.962 30 Y CA 0.763 58.671 58.100 -0.320 0.000 1.933 30 Y CB -1.508 36.490 38.460 -0.769 0.000 1.451 30 Y HN 0.864 nan 8.280 nan 0.000 0.539 31 R N 0.503 120.998 120.500 -0.008 0.000 3.525 31 R HA -0.200 4.140 4.340 -0.000 0.000 0.276 31 R C -0.705 175.710 176.300 0.191 0.000 1.116 31 R CA 0.724 56.881 56.100 0.095 0.000 0.745 31 R CB -1.387 28.972 30.300 0.098 0.000 1.185 31 R HN 0.456 nan 8.270 nan 0.000 0.454 32 H N 1.157 120.299 119.070 0.120 0.000 2.886 32 H HA 0.035 4.591 4.556 -0.000 0.000 0.329 32 H C 0.564 175.932 175.328 0.067 0.000 1.044 32 H CA 0.151 56.255 56.048 0.093 0.000 1.456 32 H CB 0.677 30.495 29.762 0.094 0.000 1.464 32 H HN 0.267 nan 8.280 nan 0.000 0.573 33 Q N 3.105 123.003 119.800 0.163 0.000 3.179 33 Q HA 0.068 4.408 4.340 -0.000 0.000 0.328 33 Q C 1.170 177.199 176.000 0.050 0.000 1.336 33 Q CA -0.203 55.652 55.803 0.086 0.000 0.939 33 Q CB 0.122 28.894 28.738 0.057 0.000 1.658 33 Q HN 0.540 nan 8.270 nan 0.000 0.486 34 V N -2.756 117.193 119.914 0.058 0.000 3.354 34 V HA 0.065 4.185 4.120 -0.000 0.000 0.258 34 V C 0.841 176.918 176.094 -0.028 0.000 1.159 34 V CA 0.397 62.706 62.300 0.014 0.000 1.125 34 V CB -0.194 31.639 31.823 0.017 0.000 0.774 34 V HN 0.413 nan 8.190 nan 0.000 0.464 35 L N 3.880 125.088 121.223 -0.024 0.000 2.437 35 L HA 0.422 4.762 4.340 -0.000 0.000 0.243 35 L C -0.082 176.751 176.870 -0.062 0.000 1.346 35 L CA -0.163 54.644 54.840 -0.056 0.000 1.233 35 L CB -0.235 41.809 42.059 -0.025 0.000 1.436 35 L HN 0.385 nan 8.230 nan 0.000 0.416 36 V N -2.302 117.578 119.914 -0.057 0.000 3.074 36 V HA 0.977 5.097 4.120 -0.000 0.000 0.314 36 V C 0.905 176.976 176.094 -0.039 0.000 1.117 36 V CA -0.099 62.176 62.300 -0.042 0.000 1.014 36 V CB 1.175 32.984 31.823 -0.023 0.000 1.057 36 V HN 0.576 nan 8.190 nan 0.000 0.438 37 G N 2.120 110.906 108.800 -0.022 0.000 2.652 37 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.318 37 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.318 37 G C 0.801 175.699 174.900 -0.003 0.000 1.295 37 G CA 1.375 46.472 45.100 -0.005 0.000 0.999 37 G HN 1.716 nan 8.290 nan 0.000 0.548 38 E N 0.027 120.246 120.200 0.032 0.000 2.409 38 E HA 0.055 4.405 4.350 -0.000 0.000 0.198 38 E C 2.353 178.975 176.600 0.036 0.000 1.024 38 E CA 1.490 57.937 56.400 0.078 0.000 0.861 38 E CB -0.150 29.636 29.700 0.143 0.000 0.788 38 E HN 0.408 nan 8.360 nan 0.000 0.521 39 V N 1.415 121.255 119.914 -0.123 0.000 2.488 39 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 39 V C 2.572 178.416 176.094 -0.418 0.000 1.046 39 V CA 1.527 63.506 62.300 -0.535 0.000 1.053 39 V CB -0.516 31.075 31.823 -0.387 0.000 0.679 39 V HN 0.474 nan 8.190 nan 0.000 0.458 40 A N 0.339 123.045 122.820 -0.190 0.000 1.858 40 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 40 A C 2.003 179.538 177.584 -0.082 0.000 1.190 40 A CA 1.996 53.963 52.037 -0.117 0.000 0.617 40 A CB -0.740 18.213 19.000 -0.078 0.000 0.827 40 A HN 0.511 nan 8.150 nan 0.000 0.443 41 D N -0.215 120.157 120.400 -0.046 0.000 2.133 41 D HA -0.162 4.478 4.640 -0.000 0.000 0.192 41 D C 2.002 178.324 176.300 0.038 0.000 1.001 41 D CA 1.761 55.764 54.000 0.006 0.000 0.844 41 D CB -0.843 39.979 40.800 0.037 0.000 0.944 41 D HN 0.472 nan 8.370 nan 0.000 0.447 42 G N 0.519 109.356 108.800 0.061 0.000 2.422 42 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 42 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 42 G C 1.628 176.589 174.900 0.100 0.000 1.140 42 G CA 0.464 45.670 45.100 0.177 0.000 0.775 42 G HN 0.230 nan 8.290 nan 0.000 0.545 43 L N 0.630 121.852 121.223 -0.002 0.000 2.017 43 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 43 L C 2.726 179.641 176.870 0.074 0.000 1.073 43 L CA 1.929 56.802 54.840 0.056 0.000 0.745 43 L CB -0.533 41.561 42.059 0.057 0.000 0.894 43 L HN 0.124 nan 8.230 nan 0.000 0.432 44 K N -0.302 120.120 120.400 0.036 0.000 2.020 44 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 44 K C 1.798 178.423 176.600 0.041 0.000 1.050 44 K CA 1.940 58.241 56.287 0.025 0.000 0.929 44 K CB -0.500 32.003 32.500 0.005 0.000 0.714 44 K HN 0.400 nan 8.250 nan 0.000 0.443 45 D N 0.821 121.252 120.400 0.051 0.000 2.104 45 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 45 D C 1.926 178.265 176.300 0.065 0.000 0.994 45 D CA 1.013 55.046 54.000 0.055 0.000 0.830 45 D CB -0.239 40.599 40.800 0.065 0.000 0.959 45 D HN 0.107 nan 8.370 nan 0.000 0.452 46 I N 0.705 121.327 120.570 0.087 0.000 2.208 46 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 46 I C 2.550 178.721 176.117 0.089 0.000 1.097 46 I CA 0.807 62.164 61.300 0.095 0.000 1.363 46 I CB -0.924 37.151 38.000 0.125 0.000 1.051 46 I HN 0.071 nan 8.210 nan 0.000 0.413 47 L N -0.072 121.208 121.223 0.096 0.000 2.072 47 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 47 L C 2.816 179.718 176.870 0.054 0.000 1.079 47 L CA 1.049 55.945 54.840 0.092 0.000 0.752 47 L CB -0.467 41.660 42.059 0.114 0.000 0.906 47 L HN 0.156 nan 8.230 nan 0.000 0.436 48 R N 0.040 120.563 120.500 0.039 0.000 2.091 48 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 48 R C 1.900 178.213 176.300 0.022 0.000 1.136 48 R CA 1.737 57.849 56.100 0.021 0.000 0.959 48 R CB -0.338 29.972 30.300 0.017 0.000 0.856 48 R HN 0.362 nan 8.270 nan 0.000 0.437 49 D N 0.426 120.845 120.400 0.032 0.000 2.117 49 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 49 D C 1.909 178.225 176.300 0.028 0.000 0.982 49 D CA 1.081 55.099 54.000 0.030 0.000 0.828 49 D CB -0.155 40.667 40.800 0.037 0.000 0.967 49 D HN 0.243 nan 8.370 nan 0.000 0.464 50 I N 1.138 121.729 120.570 0.036 0.000 2.226 50 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 50 I C 2.489 178.616 176.117 0.017 0.000 1.100 50 I CA 0.930 62.249 61.300 0.031 0.000 1.374 50 I CB -0.312 37.712 38.000 0.041 0.000 1.057 50 I HN -0.078 nan 8.210 nan 0.000 0.413 51 A N 1.089 123.916 122.820 0.012 0.000 1.865 51 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 51 A C 2.600 180.179 177.584 -0.010 0.000 1.191 51 A CA 2.039 54.071 52.037 -0.010 0.000 0.623 51 A CB -0.955 18.034 19.000 -0.019 0.000 0.826 51 A HN 0.426 nan 8.150 nan 0.000 0.444 52 A N -0.634 122.185 122.820 -0.001 0.000 1.917 52 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 52 A C 2.099 179.686 177.584 0.004 0.000 1.182 52 A CA 1.858 53.895 52.037 0.001 0.000 0.633 52 A CB -0.683 18.320 19.000 0.006 0.000 0.819 52 A HN 0.683 nan 8.150 nan 0.000 0.448 53 Q N -0.627 119.178 119.800 0.008 0.000 2.291 53 Q HA -0.040 4.300 4.340 -0.000 0.000 0.205 53 Q C 0.887 176.892 176.000 0.008 0.000 0.970 53 Q CA 1.066 56.875 55.803 0.010 0.000 0.876 53 Q CB -0.071 28.676 28.738 0.014 0.000 0.935 53 Q HN 0.658 nan 8.270 nan 0.000 0.455 54 N N -0.516 118.186 118.700 0.005 0.000 2.203 54 N HA 0.077 4.817 4.740 -0.000 0.000 0.207 54 N C 0.049 175.557 175.510 -0.002 0.000 1.130 54 N CA 0.635 53.688 53.050 0.005 0.000 0.861 54 N CB 1.404 39.897 38.487 0.010 0.000 1.005 54 N HN 0.249 nan 8.380 nan 0.000 0.507 55 G N 1.664 110.461 108.800 -0.005 0.000 2.353 55 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.294 55 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.294 55 G C -0.614 174.269 174.900 -0.028 0.000 1.077 55 G CA -0.067 45.028 45.100 -0.007 0.000 1.098 55 G HN 0.132 nan 8.290 nan 0.000 0.511 56 L N -0.203 120.991 121.223 -0.047 0.000 2.386 56 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 56 L C 0.275 177.104 176.870 -0.068 0.000 0.993 56 L CA -0.883 53.902 54.840 -0.092 0.000 0.819 56 L CB 1.968 43.934 42.059 -0.155 0.000 1.294 56 L HN 0.519 nan 8.230 nan 0.000 0.414 57 E N 1.899 122.058 120.200 -0.068 0.000 2.227 57 E HA 0.447 4.797 4.350 -0.000 0.000 0.282 57 E C -1.358 175.202 176.600 -0.066 0.000 1.015 57 E CA -0.528 55.842 56.400 -0.051 0.000 0.823 57 E CB 1.773 31.451 29.700 -0.036 0.000 1.081 57 E HN 0.337 nan 8.360 nan 0.000 0.396 58 V N 7.015 126.897 119.914 -0.054 0.000 2.350 58 V HA 0.162 4.282 4.120 -0.000 0.000 0.276 58 V C 0.929 176.991 176.094 -0.053 0.000 1.028 58 V CA -0.145 62.119 62.300 -0.059 0.000 0.860 58 V CB 1.109 32.903 31.823 -0.049 0.000 0.990 58 V HN 0.805 nan 8.190 nan 0.000 0.453 59 I N 2.889 123.423 120.570 -0.060 0.000 2.494 59 I HA 0.067 4.237 4.170 -0.000 0.000 0.250 59 I C 0.773 176.862 176.117 -0.046 0.000 1.112 59 I CA 1.143 62.414 61.300 -0.048 0.000 1.438 59 I CB 0.399 38.369 38.000 -0.049 0.000 1.111 59 I HN 0.610 nan 8.210 nan 0.000 0.431 60 T N 1.184 115.696 114.554 -0.069 0.000 2.909 60 T HA 0.581 4.931 4.350 -0.000 0.000 0.299 60 T C -0.854 173.747 174.700 -0.164 0.000 1.073 60 T CA -0.476 61.572 62.100 -0.087 0.000 0.999 60 T CB 2.612 71.450 68.868 -0.050 0.000 1.098 60 T HN 0.008 nan 8.240 nan 0.000 0.477 61 M N 2.564 122.076 119.600 -0.147 0.000 2.221 61 M HA 0.445 4.925 4.480 -0.000 0.000 0.259 61 M C -1.935 174.286 176.300 -0.132 0.000 1.001 61 M CA -0.282 54.916 55.300 -0.170 0.000 1.009 61 M CB 1.393 33.928 32.600 -0.109 0.000 1.939 61 M HN 0.564 nan 8.290 nan 0.000 0.477 62 E N 3.000 123.109 120.200 -0.152 0.000 2.210 62 E HA 0.566 4.916 4.350 -0.000 0.000 0.266 62 E C -1.572 174.947 176.600 -0.135 0.000 0.883 62 E CA -0.913 55.436 56.400 -0.086 0.000 0.761 62 E CB 3.505 33.212 29.700 0.011 0.000 1.156 62 E HN 0.466 nan 8.360 nan 0.000 0.412 63 V N 5.233 125.063 119.914 -0.140 0.000 2.376 63 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 63 V C -0.746 175.226 176.094 -0.203 0.000 1.015 63 V CA -0.415 61.774 62.300 -0.185 0.000 0.834 63 V CB 1.118 32.865 31.823 -0.128 0.000 1.001 63 V HN 0.707 nan 8.190 nan 0.000 0.428 64 M N 6.859 126.252 119.600 -0.344 0.000 2.613 64 M HA 0.474 4.954 4.480 -0.000 0.000 0.301 64 M C -1.557 174.597 176.300 -0.243 0.000 1.205 64 M CA -2.062 53.029 55.300 -0.349 0.000 0.950 64 M CB 1.273 33.481 32.600 -0.654 0.000 1.585 64 M HN 0.276 nan 8.290 nan 0.000 0.490 65 P HA -0.195 nan 4.420 nan 0.000 0.216 65 P C 0.224 177.512 177.300 -0.021 0.000 1.154 65 P CA 1.712 64.776 63.100 -0.060 0.000 0.865 65 P CB 0.068 31.753 31.700 -0.025 0.000 0.789 66 D N -3.775 116.616 120.400 -0.014 0.000 2.433 66 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 66 D C 0.584 176.971 176.300 0.145 0.000 1.114 66 D CA -0.079 53.978 54.000 0.096 0.000 0.837 66 D CB -0.497 40.393 40.800 0.150 0.000 0.984 66 D HN 0.335 nan 8.370 nan 0.000 0.505 67 H N -2.560 116.500 119.070 -0.016 0.000 3.014 67 H HA 0.619 5.175 4.556 -0.000 0.000 0.337 67 H C -1.881 173.277 175.328 -0.284 0.000 1.320 67 H CA -1.043 54.924 56.048 -0.134 0.000 1.128 67 H CB 0.921 30.611 29.762 -0.119 0.000 1.862 67 H HN -0.162 nan 8.280 nan 0.000 0.536 68 V N 1.470 121.083 119.914 -0.501 0.000 2.680 68 V HA 0.285 4.405 4.120 -0.000 0.000 0.309 68 V C -0.967 174.841 176.094 -0.476 0.000 1.052 68 V CA -0.478 61.409 62.300 -0.688 0.000 0.908 68 V CB 1.658 32.736 31.823 -1.241 0.000 1.001 68 V HN 0.945 nan 8.190 nan 0.000 0.431 69 H N 4.843 123.704 119.070 -0.347 0.000 2.744 69 H HA 0.707 5.263 4.556 -0.000 0.000 0.339 69 H C -1.616 173.639 175.328 -0.121 0.000 1.004 69 H CA -0.553 55.391 56.048 -0.173 0.000 1.257 69 H CB 1.152 30.881 29.762 -0.056 0.000 1.552 69 H HN 0.510 nan 8.280 nan 0.000 0.522 70 L N 5.120 126.141 121.223 -0.336 0.000 2.341 70 L HA 0.440 4.780 4.340 -0.000 0.000 0.267 70 L C -0.807 175.943 176.870 -0.199 0.000 1.009 70 L CA -1.111 53.536 54.840 -0.321 0.000 0.819 70 L CB 2.420 44.438 42.059 -0.069 0.000 1.323 70 L HN 0.514 nan 8.230 nan 0.000 0.425 71 L N 3.874 124.998 121.223 -0.165 0.000 2.342 71 L HA 0.565 4.905 4.340 -0.000 0.000 0.276 71 L C -1.158 175.669 176.870 -0.073 0.000 0.997 71 L CA -0.388 54.432 54.840 -0.033 0.000 0.838 71 L CB 1.232 43.293 42.059 0.004 0.000 1.224 71 L HN 0.541 nan 8.230 nan 0.000 0.416 72 L N 2.978 124.169 121.223 -0.052 0.000 2.322 72 L HA 0.571 4.911 4.340 -0.000 0.000 0.269 72 L C -0.091 176.735 176.870 -0.074 0.000 1.012 72 L CA -0.512 54.281 54.840 -0.077 0.000 0.815 72 L CB 2.034 44.013 42.059 -0.133 0.000 1.295 72 L HN 0.480 nan 8.230 nan 0.000 0.438 73 S N 0.628 116.276 115.700 -0.086 0.000 2.532 73 S HA 0.886 5.356 4.470 -0.000 0.000 0.299 73 S C -0.886 173.682 174.600 -0.053 0.000 1.105 73 S CA -0.251 57.907 58.200 -0.070 0.000 1.018 73 S CB 1.531 64.698 63.200 -0.054 0.000 1.021 73 S HN 0.770 nan 8.310 nan 0.000 0.483 74 A N 3.102 125.915 122.820 -0.011 0.000 2.552 74 A HA 0.853 5.173 4.320 -0.000 0.000 0.288 74 A C -0.226 177.356 177.584 -0.003 0.000 1.193 74 A CA -0.709 51.323 52.037 -0.009 0.000 0.713 74 A CB 1.230 20.207 19.000 -0.037 0.000 1.305 74 A HN 0.644 nan 8.150 nan 0.000 0.424 75 T N 1.181 115.676 114.554 -0.097 0.000 2.899 75 T HA 0.445 4.795 4.350 -0.000 0.000 0.284 75 T C -1.823 172.643 174.700 -0.391 0.000 1.004 75 T CA -0.937 60.946 62.100 -0.362 0.000 1.043 75 T CB 1.152 69.902 68.868 -0.197 0.000 1.013 75 T HN 0.372 nan 8.240 nan 0.000 0.518 76 P HA -0.044 nan 4.420 nan 0.000 0.218 76 P C 1.023 178.137 177.300 -0.310 0.000 1.149 76 P CA 0.906 63.715 63.100 -0.485 0.000 0.817 76 P CB 0.216 31.453 31.700 -0.772 0.000 0.785 77 Q N -1.051 118.563 119.800 -0.311 0.000 2.451 77 Q HA 0.017 4.357 4.340 -0.000 0.000 0.206 77 Q C 0.579 176.535 176.000 -0.073 0.000 0.947 77 Q CA 0.612 56.313 55.803 -0.170 0.000 0.937 77 Q CB -0.466 28.188 28.738 -0.140 0.000 1.025 77 Q HN 0.444 nan 8.270 nan 0.000 0.511 78 Q N 0.751 120.531 119.800 -0.033 0.000 2.553 78 Q HA 0.455 4.795 4.340 -0.000 0.000 0.221 78 Q C -0.663 175.429 176.000 0.153 0.000 1.219 78 Q CA -0.451 55.398 55.803 0.077 0.000 0.955 78 Q CB 0.675 29.471 28.738 0.095 0.000 1.399 78 Q HN 0.183 nan 8.270 nan 0.000 0.551 79 A N 2.209 125.036 122.820 0.013 0.000 2.445 79 A HA 0.093 4.413 4.320 -0.000 0.000 0.242 79 A C 1.075 178.407 177.584 -0.419 0.000 1.075 79 A CA -0.234 51.736 52.037 -0.113 0.000 0.777 79 A CB 0.268 19.193 19.000 -0.126 0.000 1.013 79 A HN 0.852 nan 8.150 nan 0.000 0.493 80 I N 1.983 122.166 120.570 -0.645 0.000 2.091 80 I HA -0.197 3.973 4.170 -0.000 0.000 0.239 80 I C -0.598 174.831 176.117 -1.146 0.000 1.061 80 I CA 1.881 62.388 61.300 -1.323 0.000 1.317 80 I CB -1.234 36.344 38.000 -0.704 0.000 1.031 80 I HN 0.503 nan 8.210 nan 0.000 0.401 81 P HA -0.172 nan 4.420 nan 0.000 0.215 81 P C 0.976 178.017 177.300 -0.432 0.000 1.157 81 P CA 1.631 64.478 63.100 -0.422 0.000 0.874 81 P CB -0.076 31.497 31.700 -0.213 0.000 0.790 82 D N -0.802 119.378 120.400 -0.367 0.000 2.084 82 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 82 D C 1.815 177.990 176.300 -0.209 0.000 0.990 82 D CA 1.287 55.147 54.000 -0.233 0.000 0.826 82 D CB -1.003 39.718 40.800 -0.132 0.000 0.971 82 D HN 0.300 nan 8.370 nan 0.000 0.453 83 F N 0.549 120.380 119.950 -0.199 0.000 2.325 83 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 83 F C 2.078 177.718 175.800 -0.267 0.000 1.090 83 F CA 0.255 58.137 58.000 -0.197 0.000 1.392 83 F CB -1.103 37.798 39.000 -0.164 0.000 1.053 83 F HN -0.211 nan 8.300 nan 0.000 0.521 84 V N 1.309 120.962 119.914 -0.435 0.000 2.358 84 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 84 V C 2.699 178.536 176.094 -0.429 0.000 1.047 84 V CA 2.179 64.176 62.300 -0.505 0.000 1.035 84 V CB -0.840 30.390 31.823 -0.988 0.000 0.658 84 V HN 0.441 nan 8.190 nan 0.000 0.452 85 K N 0.595 120.788 120.400 -0.345 0.000 2.063 85 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 85 K C 2.173 178.672 176.600 -0.168 0.000 1.048 85 K CA 1.775 57.925 56.287 -0.229 0.000 0.928 85 K CB -0.370 32.032 32.500 -0.164 0.000 0.713 85 K HN 0.409 nan 8.250 nan 0.000 0.442 86 A N 1.322 124.067 122.820 -0.126 0.000 1.858 86 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 86 A C 2.179 179.716 177.584 -0.077 0.000 1.190 86 A CA 1.561 53.559 52.037 -0.066 0.000 0.617 86 A CB -0.730 18.258 19.000 -0.019 0.000 0.827 86 A HN 0.336 nan 8.150 nan 0.000 0.443 87 L N -0.671 120.480 121.223 -0.119 0.000 2.046 87 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 87 L C 2.666 179.368 176.870 -0.279 0.000 1.077 87 L CA 1.565 56.321 54.840 -0.140 0.000 0.747 87 L CB -0.375 41.612 42.059 -0.121 0.000 0.896 87 L HN 0.326 nan 8.230 nan 0.000 0.432 88 K N -0.132 119.959 120.400 -0.515 0.000 1.995 88 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 88 K C 2.135 178.718 176.600 -0.028 0.000 1.041 88 K CA 1.245 57.178 56.287 -0.590 0.000 0.942 88 K CB -0.789 31.215 32.500 -0.825 0.000 0.731 88 K HN 0.314 nan 8.250 nan 0.000 0.439 89 G N 1.755 110.522 108.800 -0.056 0.000 2.628 89 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 89 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 89 G C 1.739 176.680 174.900 0.068 0.000 1.240 89 G CA 1.837 46.955 45.100 0.030 0.000 0.792 89 G HN 0.392 nan 8.290 nan 0.000 0.593 90 A N 0.971 123.816 122.820 0.042 0.000 1.917 90 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 90 A C 2.784 180.428 177.584 0.100 0.000 1.182 90 A CA 3.185 55.258 52.037 0.060 0.000 0.633 90 A CB -0.972 18.052 19.000 0.041 0.000 0.819 90 A HN 0.999 nan 8.150 nan 0.000 0.448 91 S N 0.079 115.867 115.700 0.147 0.000 2.399 91 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 91 S C 2.031 176.736 174.600 0.175 0.000 1.022 91 S CA 1.487 59.820 58.200 0.222 0.000 0.983 91 S CB -0.640 62.780 63.200 0.367 0.000 0.803 91 S HN 0.934 nan 8.310 nan 0.000 0.480 92 A N 2.490 125.407 122.820 0.161 0.000 1.854 92 A HA 0.100 4.420 4.320 -0.000 0.000 0.214 92 A C 2.270 179.824 177.584 -0.050 0.000 1.192 92 A CA 1.517 53.467 52.037 -0.145 0.000 0.611 92 A CB -0.809 18.118 19.000 -0.122 0.000 0.832 92 A HN 0.495 nan 8.150 nan 0.000 0.442 93 R N 0.194 120.744 120.500 0.083 0.000 2.159 93 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 93 R C 2.030 178.405 176.300 0.125 0.000 1.131 93 R CA 1.858 58.038 56.100 0.133 0.000 0.982 93 R CB -0.416 29.943 30.300 0.098 0.000 0.868 93 R HN 0.581 nan 8.270 nan 0.000 0.453 94 R N -1.407 119.145 120.500 0.088 0.000 2.128 94 R HA 0.152 4.492 4.340 -0.000 0.000 0.211 94 R C 2.052 178.415 176.300 0.104 0.000 1.067 94 R CA 0.765 56.923 56.100 0.096 0.000 1.010 94 R CB -0.095 30.263 30.300 0.095 0.000 0.922 94 R HN 0.206 nan 8.270 nan 0.000 0.457 95 M N 0.075 119.687 119.600 0.021 0.000 2.213 95 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 95 M C 1.695 178.019 176.300 0.040 0.000 1.062 95 M CA 1.545 56.845 55.300 0.000 0.000 1.105 95 M CB -0.477 31.966 32.600 -0.261 0.000 1.385 95 M HN 0.036 nan 8.290 nan 0.000 0.417 96 F N -0.162 119.825 119.950 0.062 0.000 2.146 96 F HA -0.128 4.399 4.527 0.000 0.000 0.298 96 F C 2.473 178.312 175.800 0.065 0.000 1.096 96 F CA 0.842 58.873 58.000 0.052 0.000 1.275 96 F CB -1.335 37.673 39.000 0.013 0.000 1.008 96 F HN -0.140 nan 8.300 nan 0.000 0.480 97 V N 0.050 120.106 119.914 0.237 0.000 2.216 97 V HA -0.306 3.814 4.120 -0.000 0.000 0.243 97 V C 2.623 178.749 176.094 0.053 0.000 1.044 97 V CA 2.039 64.415 62.300 0.125 0.000 0.995 97 V CB -1.449 30.428 31.823 0.090 0.000 0.633 97 V HN 0.317 nan 8.190 nan 0.000 0.446 98 A N -1.492 121.337 122.820 0.016 0.000 1.978 98 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 98 A C 0.960 178.245 177.584 -0.499 0.000 1.170 98 A CA 1.499 53.399 52.037 -0.227 0.000 0.636 98 A CB -0.498 18.367 19.000 -0.225 0.000 0.810 98 A HN 0.664 nan 8.150 nan 0.000 0.448 99 Y N -0.935 119.394 120.300 0.048 0.000 2.787 99 Y HA 0.301 4.851 4.550 -0.000 0.000 0.352 99 Y C -1.824 174.137 175.900 0.102 0.000 1.027 99 Y CA -2.204 55.926 58.100 0.050 0.000 1.219 99 Y CB 1.134 39.602 38.460 0.014 0.000 1.110 99 Y HN 0.156 nan 8.280 nan 0.000 0.614 100 P HA -0.199 nan 4.420 nan 0.000 0.221 100 P C 1.095 178.503 177.300 0.179 0.000 1.150 100 P CA 1.243 64.444 63.100 0.169 0.000 0.800 100 P CB 0.450 32.203 31.700 0.089 0.000 0.787 101 Q N 0.246 120.144 119.800 0.164 0.000 2.443 101 Q HA -0.105 4.235 4.340 -0.000 0.000 0.213 101 Q C 2.032 178.136 176.000 0.174 0.000 0.982 101 Q CA 1.009 56.900 55.803 0.146 0.000 0.894 101 Q CB -1.344 27.468 28.738 0.124 0.000 0.947 101 Q HN 0.328 nan 8.270 nan 0.000 0.480 102 L N 0.458 121.817 121.223 0.227 0.000 2.141 102 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 102 L C 2.521 179.586 176.870 0.325 0.000 1.094 102 L CA 1.078 56.068 54.840 0.249 0.000 0.763 102 L CB -0.352 41.849 42.059 0.236 0.000 0.908 102 L HN 0.149 nan 8.230 nan 0.000 0.437 103 K N 0.190 120.773 120.400 0.304 0.000 2.360 103 K HA -0.191 4.129 4.320 -0.000 0.000 0.201 103 K C 1.814 178.584 176.600 0.283 0.000 1.046 103 K CA 1.022 57.437 56.287 0.212 0.000 0.945 103 K CB 0.011 32.561 32.500 0.082 0.000 0.750 103 K HN 0.426 nan 8.250 nan 0.000 0.464 104 E N 0.413 120.758 120.200 0.243 0.000 2.058 104 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 104 E C 1.454 178.298 176.600 0.406 0.000 0.997 104 E CA 1.287 57.836 56.400 0.248 0.000 0.801 104 E CB 0.129 29.923 29.700 0.157 0.000 0.746 104 E HN 0.201 nan 8.360 nan 0.000 0.450 105 K N -0.324 120.262 120.400 0.309 0.000 2.355 105 K HA 0.187 4.507 4.320 -0.000 0.000 0.198 105 K C 0.363 177.018 176.600 0.090 0.000 1.039 105 K CA 0.063 56.498 56.287 0.248 0.000 1.075 105 K CB 0.844 33.378 32.500 0.056 0.000 0.870 105 K HN 0.036 nan 8.250 nan 0.000 0.540 106 L N 1.841 123.159 121.223 0.159 0.000 2.839 106 L HA 0.290 4.630 4.340 -0.000 0.000 0.259 106 L C -0.489 176.384 176.870 0.004 0.000 1.369 106 L CA -1.040 53.833 54.840 0.056 0.000 0.845 106 L CB -0.032 42.184 42.059 0.262 0.000 1.181 106 L HN 0.136 nan 8.230 nan 0.000 0.529 107 W N -0.762 120.583 121.300 0.075 0.000 1.966 107 W HA 0.671 5.331 4.660 -0.000 0.000 0.367 107 W C 1.120 177.649 176.519 0.016 0.000 1.451 107 W CA 0.217 57.547 57.345 -0.024 0.000 1.538 107 W CB 0.033 29.485 29.460 -0.014 0.000 1.251 107 W HN 0.226 nan 8.180 nan 0.000 0.671 108 G N -1.325 107.538 108.800 0.104 0.000 2.234 108 G HA2 0.075 4.035 3.960 -0.000 0.000 0.235 108 G HA3 0.075 4.035 3.960 -0.000 0.000 0.235 108 G C 1.197 176.086 174.900 -0.018 0.000 0.997 108 G CA 0.728 45.838 45.100 0.017 0.000 0.623 108 G HN 2.361 nan 8.290 nan 0.000 0.514 109 G N -0.739 108.005 108.800 -0.093 0.000 2.147 109 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 109 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 109 G C -0.215 174.711 174.900 0.042 0.000 1.005 109 G CA 0.652 45.694 45.100 -0.098 0.000 0.713 109 G HN 1.314 nan 8.290 nan 0.000 0.515 110 N N -0.462 118.289 118.700 0.085 0.000 2.461 110 N HA 0.422 5.162 4.740 -0.000 0.000 0.284 110 N C 0.625 176.174 175.510 0.065 0.000 1.049 110 N CA -0.619 52.473 53.050 0.069 0.000 0.889 110 N CB 1.795 40.250 38.487 -0.053 0.000 1.365 110 N HN 0.124 nan 8.380 nan 0.000 0.499 111 L N 1.422 122.574 121.223 -0.119 0.000 2.298 111 L HA 0.410 4.750 4.340 -0.000 0.000 0.209 111 L C -0.330 176.226 176.870 -0.522 0.000 1.084 111 L CA 0.963 55.465 54.840 -0.564 0.000 0.816 111 L CB 0.164 41.441 42.059 -1.305 0.000 0.967 111 L HN 0.472 nan 8.230 nan 0.000 0.460 112 W N -0.298 120.982 121.300 -0.035 0.000 2.719 112 W HA 0.369 5.029 4.660 -0.000 0.000 0.352 112 W C 0.176 176.655 176.519 -0.068 0.000 1.085 112 W CA -1.048 56.293 57.345 -0.005 0.000 1.187 112 W CB 0.485 29.938 29.460 -0.012 0.000 1.417 112 W HN -0.105 nan 8.180 nan 0.000 0.557 113 N N 2.690 121.554 118.700 0.274 0.000 2.492 113 N HA 0.042 4.782 4.740 -0.000 0.000 0.262 113 N C -1.013 174.556 175.510 0.099 0.000 1.202 113 N CA -0.807 52.298 53.050 0.092 0.000 0.926 113 N CB 1.229 39.788 38.487 0.120 0.000 1.078 113 N HN 0.122 nan 8.380 nan 0.000 0.454 114 P HA -0.039 nan 4.420 nan 0.000 0.234 114 P C -0.521 176.797 177.300 0.029 0.000 1.167 114 P CA 0.652 63.766 63.100 0.024 0.000 0.763 114 P CB 0.322 32.018 31.700 -0.006 0.000 0.835 115 S N -0.268 115.449 115.700 0.028 0.000 2.690 115 S HA 0.565 5.035 4.470 -0.000 0.000 0.291 115 S C -0.463 174.193 174.600 0.093 0.000 1.138 115 S CA -0.384 57.808 58.200 -0.014 0.000 1.013 115 S CB 0.612 63.775 63.200 -0.061 0.000 1.053 115 S HN 0.175 nan 8.310 nan 0.000 0.539 116 Y N -1.619 118.677 120.300 -0.007 0.000 2.553 116 Y HA 0.755 5.305 4.550 -0.000 0.000 0.347 116 Y C -0.692 175.229 175.900 0.035 0.000 1.019 116 Y CA -1.480 56.642 58.100 0.036 0.000 1.032 116 Y CB 0.417 38.864 38.460 -0.021 0.000 1.284 116 Y HN 0.682 nan 8.280 nan 0.000 0.466 117 C N 5.075 124.520 119.300 0.242 0.000 2.345 117 C HA 0.855 5.315 4.460 -0.000 0.000 0.323 117 C C -0.776 174.366 174.990 0.255 0.000 1.276 117 C CA -0.714 58.387 59.018 0.138 0.000 1.543 117 C CB -0.518 27.266 27.740 0.074 0.000 2.211 117 C HN 0.898 nan 8.230 nan 0.000 0.493 118 I N 6.142 126.846 120.570 0.223 0.000 2.619 118 I HA 0.740 4.910 4.170 -0.000 0.000 0.292 118 I C -1.487 174.760 176.117 0.217 0.000 1.100 118 I CA -0.523 60.933 61.300 0.260 0.000 1.043 118 I CB 1.616 39.785 38.000 0.283 0.000 1.239 118 I HN 0.729 nan 8.210 nan 0.000 0.420 119 L N 5.822 127.208 121.223 0.271 0.000 2.436 119 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 119 L C -0.127 176.911 176.870 0.280 0.000 0.974 119 L CA -0.786 54.199 54.840 0.241 0.000 0.826 119 L CB 2.131 44.318 42.059 0.213 0.000 1.291 119 L HN 0.587 nan 8.230 nan 0.000 0.406 120 T N -0.205 114.482 114.554 0.222 0.000 2.898 120 T HA 0.639 4.989 4.350 -0.000 0.000 0.301 120 T C -0.088 174.628 174.700 0.027 0.000 1.049 120 T CA -0.601 61.564 62.100 0.110 0.000 1.095 120 T CB 1.674 70.582 68.868 0.067 0.000 0.976 120 T HN 0.306 nan 8.240 nan 0.000 0.539 121 V N 0.946 120.805 119.914 -0.091 0.000 2.969 121 V HA 0.613 4.733 4.120 -0.000 0.000 0.304 121 V C -0.225 175.793 176.094 -0.128 0.000 1.192 121 V CA -1.028 61.222 62.300 -0.084 0.000 0.962 121 V CB 2.269 33.981 31.823 -0.184 0.000 1.045 121 V HN 1.127 nan 8.190 nan 0.000 0.428 122 S N 1.173 116.825 115.700 -0.080 0.000 2.593 122 S HA 0.433 4.903 4.470 -0.000 0.000 0.297 122 S C 0.716 175.273 174.600 -0.073 0.000 1.112 122 S CA -0.268 57.879 58.200 -0.089 0.000 1.043 122 S CB 1.963 65.122 63.200 -0.069 0.000 1.054 122 S HN 0.928 nan 8.310 nan 0.000 0.516 123 E N 2.054 122.206 120.200 -0.080 0.000 2.216 123 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 123 E C 0.005 176.577 176.600 -0.046 0.000 0.988 123 E CA 0.461 56.824 56.400 -0.061 0.000 0.834 123 E CB 0.098 29.756 29.700 -0.069 0.000 0.772 123 E HN 0.606 nan 8.360 nan 0.000 0.479 124 N N 1.059 119.726 118.700 -0.054 0.000 2.489 124 N HA 0.063 4.803 4.740 -0.000 0.000 0.284 124 N C -0.124 175.369 175.510 -0.028 0.000 1.158 124 N CA 0.102 53.126 53.050 -0.043 0.000 0.965 124 N CB 1.479 39.929 38.487 -0.061 0.000 1.195 124 N HN 0.064 nan 8.380 nan 0.000 0.506 125 T N -1.914 112.631 114.554 -0.016 0.000 2.828 125 T HA 0.201 4.551 4.350 -0.000 0.000 0.290 125 T C 1.397 176.095 174.700 -0.003 0.000 1.019 125 T CA -0.371 61.725 62.100 -0.006 0.000 1.031 125 T CB 1.377 70.245 68.868 -0.001 0.000 1.001 125 T HN 0.419 nan 8.240 nan 0.000 0.531 126 R N 1.261 121.762 120.500 0.002 0.000 2.094 126 R HA -0.093 4.247 4.340 -0.000 0.000 0.239 126 R C 2.725 179.033 176.300 0.012 0.000 1.137 126 R CA 2.180 58.284 56.100 0.007 0.000 0.943 126 R CB -1.296 29.009 30.300 0.008 0.000 0.850 126 R HN 0.889 nan 8.270 nan 0.000 0.433 127 A N 0.062 122.889 122.820 0.012 0.000 1.940 127 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 127 A C 2.071 179.669 177.584 0.023 0.000 1.176 127 A CA 1.740 53.786 52.037 0.016 0.000 0.631 127 A CB -0.534 18.474 19.000 0.013 0.000 0.814 127 A HN 0.528 nan 8.150 nan 0.000 0.446 128 Q N -0.736 119.075 119.800 0.018 0.000 2.119 128 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 128 Q C 2.008 178.034 176.000 0.043 0.000 0.972 128 Q CA 1.457 57.275 55.803 0.025 0.000 0.847 128 Q CB -0.265 28.476 28.738 0.006 0.000 0.903 128 Q HN 0.765 nan 8.270 nan 0.000 0.433 129 I N 0.335 120.920 120.570 0.026 0.000 2.286 129 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 129 I C 2.640 178.808 176.117 0.086 0.000 1.104 129 I CA 0.965 62.286 61.300 0.036 0.000 1.397 129 I CB -0.275 37.725 38.000 -0.000 0.000 1.072 129 I HN 0.264 nan 8.210 nan 0.000 0.417 130 Q N 1.661 121.495 119.800 0.057 0.000 2.112 130 Q HA -0.305 4.035 4.340 -0.000 0.000 0.206 130 Q C 2.250 178.290 176.000 0.066 0.000 0.987 130 Q CA 2.069 57.904 55.803 0.055 0.000 0.858 130 Q CB -0.064 28.695 28.738 0.034 0.000 0.905 130 Q HN 0.389 nan 8.270 nan 0.000 0.420 131 K N -0.709 119.733 120.400 0.071 0.000 2.057 131 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 131 K C 1.985 178.641 176.600 0.094 0.000 1.050 131 K CA 1.392 57.718 56.287 0.066 0.000 0.935 131 K CB -0.392 32.143 32.500 0.057 0.000 0.715 131 K HN 0.315 nan 8.250 nan 0.000 0.439 132 Y N 1.186 121.484 120.300 -0.003 0.000 2.224 132 Y HA -0.139 4.411 4.550 -0.000 0.000 0.289 132 Y C 1.786 177.686 175.900 -0.000 0.000 1.146 132 Y CA 1.589 59.688 58.100 -0.003 0.000 1.182 132 Y CB 0.045 38.503 38.460 -0.004 0.000 0.983 132 Y HN 0.023 nan 8.280 nan 0.000 0.524 133 I N -0.220 120.454 120.570 0.174 0.000 2.286 133 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 133 I C 0.615 176.739 176.117 0.013 0.000 1.104 133 I CA 1.081 62.437 61.300 0.093 0.000 1.397 133 I CB -0.356 37.711 38.000 0.112 0.000 1.072 133 I HN 0.267 nan 8.210 nan 0.000 0.417 134 E N 0.000 120.208 120.200 0.014 0.000 2.725 134 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 134 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 134 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440