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 1kz6_1_D DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARWNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SYELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVIFGL LTVLNEEQAL YRAGLNGGHN HGNDWGSAAV EMGLKAL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.343 176.300 0.071 0.000 2.045 12 D CA 0.000 54.024 54.000 0.041 0.000 0.868 12 D CB 0.000 40.821 40.800 0.035 0.000 0.688 13 L N 1.928 123.233 121.223 0.137 0.000 2.260 13 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 13 L C -0.079 176.923 176.870 0.220 0.000 1.057 13 L CA -0.153 54.778 54.840 0.153 0.000 0.811 13 L CB 0.787 42.922 42.059 0.127 0.000 1.184 13 L HN -0.346 nan 8.230 nan 0.000 0.429 14 K N 2.937 123.410 120.400 0.123 0.000 2.292 14 K HA 0.522 4.842 4.320 -0.000 0.000 0.257 14 K C 0.119 176.767 176.600 0.081 0.000 0.940 14 K CA -0.449 55.905 56.287 0.111 0.000 0.811 14 K CB 2.237 34.776 32.500 0.064 0.000 1.120 14 K HN 0.693 nan 8.250 nan 0.000 0.428 15 G N 3.707 112.557 108.800 0.084 0.000 4.782 15 G HA2 0.185 4.144 3.960 -0.000 0.000 0.327 15 G HA3 0.185 4.144 3.960 -0.000 0.000 0.327 15 G C -1.441 173.490 174.900 0.052 0.000 1.466 15 G CA -0.983 44.149 45.100 0.054 0.000 1.017 15 G HN 0.252 nan 8.290 nan 0.000 0.543 16 P HA -0.101 nan 4.420 nan 0.000 0.222 16 P C 0.744 178.064 177.300 0.033 0.000 1.147 16 P CA 1.094 64.217 63.100 0.038 0.000 0.790 16 P CB 0.663 32.381 31.700 0.031 0.000 0.780 17 E N -0.912 119.305 120.200 0.030 0.000 2.481 17 E HA 0.176 4.526 4.350 -0.000 0.000 0.198 17 E C 0.538 177.155 176.600 0.028 0.000 1.027 17 E CA -0.355 56.060 56.400 0.024 0.000 0.900 17 E CB 0.082 29.793 29.700 0.018 0.000 0.993 17 E HN 0.295 nan 8.360 nan 0.000 0.482 18 L N 1.639 122.884 121.223 0.036 0.000 2.426 18 L HA 0.229 4.569 4.340 -0.000 0.000 0.271 18 L C 0.396 177.303 176.870 0.061 0.000 1.169 18 L CA 0.158 55.024 54.840 0.044 0.000 0.836 18 L CB 0.532 42.616 42.059 0.042 0.000 1.112 18 L HN -0.104 nan 8.230 nan 0.000 0.465 19 R N 3.855 124.405 120.500 0.082 0.000 2.360 19 R HA 0.545 4.885 4.340 -0.000 0.000 0.318 19 R C -1.029 175.407 176.300 0.227 0.000 0.950 19 R CA -0.712 55.469 56.100 0.135 0.000 0.837 19 R CB 1.575 31.924 30.300 0.081 0.000 1.165 19 R HN 0.380 nan 8.270 nan 0.000 0.458 20 I N 4.094 124.780 120.570 0.192 0.000 2.460 20 I HA 0.349 4.519 4.170 -0.000 0.000 0.298 20 I C -0.360 175.756 176.117 -0.001 0.000 0.989 20 I CA -1.120 60.246 61.300 0.110 0.000 1.173 20 I CB 1.565 39.597 38.000 0.054 0.000 1.338 20 I HN 0.422 nan 8.210 nan 0.000 0.456 21 L N 7.285 128.357 121.223 -0.252 0.000 2.341 21 L HA 0.619 4.959 4.340 -0.000 0.000 0.278 21 L C -0.946 175.775 176.870 -0.247 0.000 1.005 21 L CA -0.058 54.471 54.840 -0.517 0.000 0.818 21 L CB 1.255 42.583 42.059 -1.218 0.000 1.259 21 L HN 0.402 nan 8.230 nan 0.000 0.418 22 I N 5.982 126.462 120.570 -0.151 0.000 2.411 22 I HA 0.409 4.579 4.170 -0.000 0.000 0.284 22 I C -0.994 175.094 176.117 -0.047 0.000 1.012 22 I CA -0.738 60.531 61.300 -0.053 0.000 1.119 22 I CB 1.845 39.867 38.000 0.037 0.000 1.261 22 I HN 0.276 nan 8.210 nan 0.000 0.448 23 V N 6.042 125.915 119.914 -0.069 0.000 2.384 23 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 23 V C -0.598 175.474 176.094 -0.036 0.000 1.020 23 V CA -0.601 61.640 62.300 -0.099 0.000 0.850 23 V CB 1.309 33.062 31.823 -0.117 0.000 0.987 23 V HN 0.821 nan 8.190 nan 0.000 0.436 24 H N 2.584 121.639 119.070 -0.025 0.000 2.821 24 H HA 0.903 5.459 4.556 -0.000 0.000 0.373 24 H C -0.219 175.121 175.328 0.019 0.000 1.165 24 H CA -0.333 55.710 56.048 -0.008 0.000 1.154 24 H CB 1.527 31.298 29.762 0.015 0.000 1.765 24 H HN 0.756 nan 8.280 nan 0.000 0.549 25 A N 1.769 124.700 122.820 0.185 0.000 2.280 25 A HA 0.388 4.708 4.320 -0.000 0.000 0.268 25 A C 0.767 178.539 177.584 0.313 0.000 1.111 25 A CA -0.753 51.391 52.037 0.178 0.000 0.814 25 A CB 0.406 19.508 19.000 0.169 0.000 1.093 25 A HN 0.895 nan 8.150 nan 0.000 0.498 26 R N -1.191 119.467 120.500 0.262 0.000 2.397 26 R HA 0.048 4.388 4.340 -0.000 0.000 0.241 26 R C -0.976 175.439 176.300 0.193 0.000 0.914 26 R CA -0.219 56.017 56.100 0.227 0.000 1.071 26 R CB 0.307 30.694 30.300 0.144 0.000 1.116 26 R HN 0.733 nan 8.270 nan 0.000 0.524 27 W N 2.049 123.398 121.300 0.083 0.000 2.304 27 W HA 0.067 4.727 4.660 -0.000 0.000 0.313 27 W C 0.180 176.736 176.519 0.062 0.000 1.323 27 W CA 0.848 58.234 57.345 0.069 0.000 1.223 27 W CB 0.393 29.900 29.460 0.078 0.000 1.237 27 W HN 0.169 nan 8.180 nan 0.000 0.535 28 N N 2.801 121.601 118.700 0.165 0.000 2.806 28 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 28 N C 0.576 176.131 175.510 0.075 0.000 1.081 28 N CA 0.431 53.562 53.050 0.134 0.000 0.680 28 N CB -1.309 37.312 38.487 0.225 0.000 0.941 28 N HN 0.484 nan 8.380 nan 0.000 0.554 29 L N -0.284 120.953 121.223 0.023 0.000 2.129 29 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 29 L C 2.509 179.377 176.870 -0.003 0.000 1.087 29 L CA 1.692 56.535 54.840 0.006 0.000 0.757 29 L CB -0.281 41.771 42.059 -0.012 0.000 0.896 29 L HN 0.570 nan 8.230 nan 0.000 0.434 30 Q N -0.111 119.690 119.800 0.001 0.000 2.197 30 Q HA -0.252 4.088 4.340 -0.000 0.000 0.207 30 Q C 2.080 178.084 176.000 0.006 0.000 0.984 30 Q CA 1.935 57.738 55.803 0.001 0.000 0.869 30 Q CB 0.048 28.789 28.738 0.005 0.000 0.906 30 Q HN 0.586 nan 8.270 nan 0.000 0.426 31 A N -0.276 122.558 122.820 0.023 0.000 1.973 31 A HA 0.042 4.362 4.320 -0.000 0.000 0.210 31 A C 1.802 179.395 177.584 0.016 0.000 1.200 31 A CA 0.044 52.095 52.037 0.024 0.000 0.707 31 A CB -0.019 19.013 19.000 0.052 0.000 0.862 31 A HN 0.319 nan 8.150 nan 0.000 0.461 32 I N 0.999 121.581 120.570 0.020 0.000 2.127 32 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 32 I C 2.300 178.370 176.117 -0.079 0.000 1.075 32 I CA 1.682 62.974 61.300 -0.012 0.000 1.334 32 I CB -1.633 36.352 38.000 -0.025 0.000 1.040 32 I HN 0.465 nan 8.210 nan 0.000 0.405 33 E N 0.615 120.762 120.200 -0.088 0.000 2.049 33 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 33 E C -0.301 176.257 176.600 -0.071 0.000 1.007 33 E CA 1.670 58.012 56.400 -0.096 0.000 0.809 33 E CB -1.302 28.358 29.700 -0.065 0.000 0.749 33 E HN 0.418 nan 8.360 nan 0.000 0.450 34 P HA -0.163 nan 4.420 nan 0.000 0.216 34 P C 1.362 178.615 177.300 -0.078 0.000 1.150 34 P CA 1.138 64.200 63.100 -0.063 0.000 0.837 34 P CB -0.019 31.644 31.700 -0.062 0.000 0.786 35 L N -1.382 119.803 121.223 -0.063 0.000 2.017 35 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 35 L C 2.359 179.226 176.870 -0.005 0.000 1.073 35 L CA 1.357 56.166 54.840 -0.053 0.000 0.745 35 L CB -1.148 40.956 42.059 0.075 0.000 0.894 35 L HN -0.128 nan 8.230 nan 0.000 0.432 36 V N -0.159 119.747 119.914 -0.014 0.000 2.343 36 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 36 V C 2.504 178.591 176.094 -0.010 0.000 1.051 36 V CA 1.693 63.987 62.300 -0.009 0.000 1.036 36 V CB -0.532 31.233 31.823 -0.096 0.000 0.654 36 V HN 0.396 nan 8.190 nan 0.000 0.451 37 K N 0.213 120.592 120.400 -0.034 0.000 2.032 37 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 37 K C 2.294 178.877 176.600 -0.029 0.000 1.048 37 K CA 1.576 57.846 56.287 -0.028 0.000 0.927 37 K CB -0.782 31.696 32.500 -0.036 0.000 0.712 37 K HN 0.552 nan 8.250 nan 0.000 0.441 38 G N 1.138 109.904 108.800 -0.057 0.000 2.476 38 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 38 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 38 G C 1.609 176.483 174.900 -0.044 0.000 1.164 38 G CA 1.220 46.273 45.100 -0.080 0.000 0.768 38 G HN 0.391 nan 8.290 nan 0.000 0.560 39 A N -0.053 122.759 122.820 -0.013 0.000 1.877 39 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 39 A C 2.645 180.261 177.584 0.053 0.000 1.186 39 A CA 1.972 54.036 52.037 0.046 0.000 0.620 39 A CB -0.712 18.358 19.000 0.117 0.000 0.822 39 A HN 0.278 nan 8.150 nan 0.000 0.443 40 V N 0.082 120.021 119.914 0.041 0.000 2.237 40 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 40 V C 2.432 178.550 176.094 0.039 0.000 1.046 40 V CA 2.346 64.671 62.300 0.043 0.000 1.007 40 V CB -0.990 30.852 31.823 0.033 0.000 0.638 40 V HN 0.636 nan 8.190 nan 0.000 0.445 41 E N -0.121 120.092 120.200 0.021 0.000 2.085 41 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 41 E C 2.284 178.899 176.600 0.024 0.000 0.994 41 E CA 1.913 58.322 56.400 0.014 0.000 0.801 41 E CB -0.286 29.411 29.700 -0.004 0.000 0.743 41 E HN 0.603 nan 8.360 nan 0.000 0.453 42 T N 0.898 115.474 114.554 0.036 0.000 2.777 42 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 42 T C 1.878 176.675 174.700 0.161 0.000 1.040 42 T CA 1.099 63.240 62.100 0.068 0.000 1.141 42 T CB -0.097 68.819 68.868 0.080 0.000 0.868 42 T HN 0.141 nan 8.240 nan 0.000 0.444 43 M N 0.099 119.802 119.600 0.172 0.000 2.159 43 M HA 0.014 4.494 4.480 -0.000 0.000 0.263 43 M C 2.088 178.482 176.300 0.157 0.000 1.063 43 M CA 1.485 56.914 55.300 0.215 0.000 1.110 43 M CB -0.484 32.185 32.600 0.116 0.000 1.374 43 M HN 0.237 nan 8.290 nan 0.000 0.411 44 I N -0.004 120.618 120.570 0.087 0.000 2.185 44 I HA -0.223 3.947 4.170 -0.000 0.000 0.235 44 I C 2.187 178.320 176.117 0.026 0.000 1.069 44 I CA 1.359 62.691 61.300 0.054 0.000 1.354 44 I CB -0.424 37.598 38.000 0.037 0.000 1.093 44 I HN 0.257 nan 8.210 nan 0.000 0.411 45 E N 0.609 120.812 120.200 0.005 0.000 2.160 45 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 45 E C 1.926 178.486 176.600 -0.067 0.000 0.991 45 E CA 1.194 57.581 56.400 -0.023 0.000 0.810 45 E CB -0.015 29.671 29.700 -0.024 0.000 0.742 45 E HN 0.340 nan 8.360 nan 0.000 0.466 46 K N -0.641 119.687 120.400 -0.121 0.000 2.360 46 K HA 0.035 4.355 4.320 -0.000 0.000 0.196 46 K C 0.931 177.223 176.600 -0.515 0.000 1.049 46 K CA 0.231 56.332 56.287 -0.311 0.000 1.049 46 K CB 0.613 32.878 32.500 -0.393 0.000 0.881 46 K HN 0.123 nan 8.250 nan 0.000 0.542 47 H N -0.183 118.895 119.070 0.012 0.000 3.233 47 H HA 0.116 4.672 4.556 -0.000 0.000 0.263 47 H C -0.701 174.636 175.328 0.016 0.000 1.168 47 H CA 0.027 56.084 56.048 0.016 0.000 1.159 47 H CB 0.940 30.715 29.762 0.021 0.000 1.593 47 H HN 0.170 nan 8.280 nan 0.000 0.580 48 D N 0.784 121.232 120.400 0.079 0.000 2.800 48 D HA -0.134 4.506 4.640 -0.000 0.000 0.232 48 D C -0.025 176.316 176.300 0.068 0.000 1.137 48 D CA 0.360 54.395 54.000 0.057 0.000 0.718 48 D CB -1.799 39.028 40.800 0.044 0.000 1.084 48 D HN 0.104 nan 8.370 nan 0.000 0.432 49 V N 0.214 120.178 119.914 0.084 0.000 2.607 49 V HA 0.119 4.239 4.120 -0.000 0.000 0.289 49 V C 1.088 177.215 176.094 0.055 0.000 1.053 49 V CA -0.326 62.017 62.300 0.072 0.000 0.996 49 V CB 1.528 33.399 31.823 0.080 0.000 0.995 49 V HN -0.019 nan 8.190 nan 0.000 0.476 50 K N 3.879 124.307 120.400 0.048 0.000 2.276 50 K HA 0.285 4.605 4.320 -0.000 0.000 0.283 50 K C 1.014 177.640 176.600 0.043 0.000 1.044 50 K CA -0.385 55.926 56.287 0.040 0.000 0.944 50 K CB 1.145 33.666 32.500 0.034 0.000 1.012 50 K HN 0.555 nan 8.250 nan 0.000 0.472 51 L N 3.052 124.298 121.223 0.038 0.000 2.051 51 L HA -0.250 4.090 4.340 -0.000 0.000 0.214 51 L C 2.272 179.167 176.870 0.042 0.000 1.076 51 L CA 1.722 56.585 54.840 0.039 0.000 0.758 51 L CB -0.111 41.967 42.059 0.031 0.000 0.890 51 L HN 0.774 nan 8.230 nan 0.000 0.433 52 E N -1.128 119.095 120.200 0.038 0.000 2.478 52 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 52 E C 0.761 177.392 176.600 0.051 0.000 1.046 52 E CA 0.614 57.038 56.400 0.040 0.000 0.870 52 E CB -0.438 29.281 29.700 0.031 0.000 0.818 52 E HN 0.531 nan 8.360 nan 0.000 0.527 53 N N 0.676 119.410 118.700 0.056 0.000 2.268 53 N HA 0.208 4.948 4.740 -0.000 0.000 0.204 53 N C -0.237 175.334 175.510 0.102 0.000 1.124 53 N CA 0.096 53.189 53.050 0.072 0.000 0.838 53 N CB 0.669 39.193 38.487 0.061 0.000 0.994 53 N HN 0.250 nan 8.380 nan 0.000 0.489 54 I N 1.164 121.787 120.570 0.089 0.000 2.359 54 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 54 I C -0.682 175.486 176.117 0.087 0.000 1.018 54 I CA -0.733 60.618 61.300 0.086 0.000 1.173 54 I CB 1.156 39.194 38.000 0.063 0.000 1.326 54 I HN -0.333 nan 8.210 nan 0.000 0.462 55 D N 7.596 128.058 120.400 0.104 0.000 2.249 55 D HA 0.464 5.104 4.640 -0.000 0.000 0.246 55 D C -0.143 176.168 176.300 0.018 0.000 1.114 55 D CA 0.098 54.149 54.000 0.086 0.000 0.854 55 D CB 1.940 42.840 40.800 0.168 0.000 1.132 55 D HN 0.309 nan 8.370 nan 0.000 0.461 56 I N 2.348 122.940 120.570 0.037 0.000 2.382 56 I HA 0.227 4.397 4.170 -0.000 0.000 0.285 56 I C 0.468 176.596 176.117 0.018 0.000 1.007 56 I CA -0.467 60.860 61.300 0.046 0.000 1.142 56 I CB 1.184 39.240 38.000 0.095 0.000 1.289 56 I HN 0.097 nan 8.210 nan 0.000 0.453 57 E N 3.769 123.942 120.200 -0.046 0.000 2.316 57 E HA 0.705 5.055 4.350 -0.000 0.000 0.258 57 E C -0.840 175.581 176.600 -0.298 0.000 0.952 57 E CA -0.710 55.624 56.400 -0.109 0.000 0.818 57 E CB 2.422 32.071 29.700 -0.085 0.000 1.260 57 E HN 0.635 nan 8.360 nan 0.000 0.416 58 S N -0.692 114.829 115.700 -0.298 0.000 2.607 58 S HA 0.748 5.218 4.470 -0.000 0.000 0.273 58 S C -0.880 173.605 174.600 -0.191 0.000 1.148 58 S CA -0.815 57.115 58.200 -0.449 0.000 0.833 58 S CB 1.297 64.160 63.200 -0.561 0.000 1.130 58 S HN 0.428 nan 8.310 nan 0.000 0.470 59 V N -2.273 117.560 119.914 -0.134 0.000 3.102 59 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 59 V C -2.585 173.529 176.094 0.034 0.000 1.135 59 V CA -2.368 59.914 62.300 -0.030 0.000 1.022 59 V CB 0.824 32.639 31.823 -0.014 0.000 1.056 59 V HN 0.628 nan 8.190 nan 0.000 0.436 60 P HA 0.110 nan 4.420 nan 0.000 0.211 60 P C 0.637 178.069 177.300 0.220 0.000 1.179 60 P CA 2.106 65.288 63.100 0.137 0.000 0.910 60 P CB -0.027 31.751 31.700 0.131 0.000 0.785 61 G N -2.654 106.259 108.800 0.189 0.000 2.816 61 G HA2 0.336 4.296 3.960 -0.000 0.000 0.288 61 G HA3 0.336 4.296 3.960 -0.000 0.000 0.288 61 G C 0.633 175.597 174.900 0.107 0.000 1.334 61 G CA -0.181 45.027 45.100 0.180 0.000 0.978 61 G HN -0.132 nan 8.290 nan 0.000 0.493 62 S N -1.151 114.584 115.700 0.059 0.000 2.419 62 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 62 S C 1.722 176.339 174.600 0.028 0.000 1.016 62 S CA 1.148 59.359 58.200 0.017 0.000 0.974 62 S CB -0.397 62.786 63.200 -0.029 0.000 0.786 62 S HN 0.514 nan 8.310 nan 0.000 0.492 63 Y N 2.187 122.462 120.300 -0.042 0.000 2.333 63 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 63 Y C 1.796 177.687 175.900 -0.016 0.000 1.144 63 Y CA 1.357 59.437 58.100 -0.033 0.000 1.228 63 Y CB -0.011 38.435 38.460 -0.024 0.000 0.985 63 Y HN 0.163 nan 8.280 nan 0.000 0.542 64 E N -0.448 119.816 120.200 0.106 0.000 2.481 64 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 64 E C 1.742 178.319 176.600 -0.039 0.000 1.047 64 E CA 0.117 56.542 56.400 0.042 0.000 0.867 64 E CB -0.222 29.527 29.700 0.082 0.000 0.858 64 E HN 0.301 nan 8.360 nan 0.000 0.513 65 L N 0.971 122.157 121.223 -0.062 0.000 1.990 65 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 65 L C -0.787 176.028 176.870 -0.092 0.000 1.072 65 L CA 2.058 56.851 54.840 -0.078 0.000 0.755 65 L CB -1.543 40.462 42.059 -0.089 0.000 0.889 65 L HN 0.132 nan 8.230 nan 0.000 0.432 66 P HA -0.194 nan 4.420 nan 0.000 0.214 66 P C 1.671 178.922 177.300 -0.081 0.000 1.163 66 P CA 1.443 64.478 63.100 -0.108 0.000 0.883 66 P CB -0.056 31.554 31.700 -0.150 0.000 0.788 67 Q N -1.092 118.659 119.800 -0.081 0.000 2.119 67 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 67 Q C 2.423 178.406 176.000 -0.029 0.000 0.972 67 Q CA 1.602 57.379 55.803 -0.043 0.000 0.847 67 Q CB -1.101 27.623 28.738 -0.023 0.000 0.903 67 Q HN 0.276 nan 8.270 nan 0.000 0.433 68 G N 1.613 110.392 108.800 -0.035 0.000 2.446 68 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 68 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 68 G C 1.468 176.344 174.900 -0.039 0.000 1.168 68 G CA 0.764 45.843 45.100 -0.035 0.000 0.771 68 G HN 0.217 nan 8.290 nan 0.000 0.551 69 I N 0.036 120.574 120.570 -0.053 0.000 2.142 69 I HA -0.146 4.024 4.170 -0.000 0.000 0.240 69 I C 2.846 178.950 176.117 -0.022 0.000 1.078 69 I CA 1.284 62.552 61.300 -0.054 0.000 1.343 69 I CB -0.302 37.659 38.000 -0.066 0.000 1.046 69 I HN 0.124 nan 8.210 nan 0.000 0.405 70 R N 1.316 121.804 120.500 -0.019 0.000 2.096 70 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 70 R C 2.352 178.660 176.300 0.013 0.000 1.139 70 R CA 1.898 57.997 56.100 -0.003 0.000 0.952 70 R CB -0.317 29.977 30.300 -0.010 0.000 0.854 70 R HN 0.379 nan 8.270 nan 0.000 0.436 71 A N 0.086 122.912 122.820 0.009 0.000 1.883 71 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 71 A C 2.264 179.873 177.584 0.041 0.000 1.186 71 A CA 2.006 54.055 52.037 0.020 0.000 0.624 71 A CB -0.624 18.384 19.000 0.013 0.000 0.822 71 A HN 0.450 nan 8.150 nan 0.000 0.444 72 S N -0.152 115.577 115.700 0.049 0.000 2.368 72 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 72 S C 1.789 176.513 174.600 0.207 0.000 1.029 72 S CA 1.390 59.657 58.200 0.111 0.000 0.988 72 S CB -0.592 62.647 63.200 0.066 0.000 0.838 72 S HN 0.755 nan 8.310 nan 0.000 0.462 73 I N -0.662 120.009 120.570 0.168 0.000 3.334 73 I HA 0.161 4.331 4.170 -0.000 0.000 0.282 73 I C 1.769 177.949 176.117 0.105 0.000 1.313 73 I CA 0.685 62.112 61.300 0.211 0.000 1.396 73 I CB -0.283 37.810 38.000 0.155 0.000 1.054 73 I HN 0.161 nan 8.210 nan 0.000 0.495 74 A N 1.495 124.358 122.820 0.072 0.000 2.044 74 A HA 0.161 4.481 4.320 -0.000 0.000 0.213 74 A C 2.419 180.018 177.584 0.025 0.000 1.169 74 A CA 0.220 52.279 52.037 0.037 0.000 0.724 74 A CB -0.168 18.848 19.000 0.027 0.000 0.840 74 A HN 0.400 nan 8.150 nan 0.000 0.463 75 R N -0.487 120.036 120.500 0.038 0.000 2.090 75 R HA 0.138 4.478 4.340 -0.000 0.000 0.219 75 R C -0.187 176.101 176.300 -0.021 0.000 1.100 75 R CA 0.615 56.726 56.100 0.017 0.000 0.991 75 R CB 0.036 30.356 30.300 0.034 0.000 0.893 75 R HN 0.416 nan 8.270 nan 0.000 0.443 76 N N -0.289 118.386 118.700 -0.043 0.000 2.453 76 N HA 0.236 4.976 4.740 -0.000 0.000 0.290 76 N C -1.051 174.258 175.510 -0.336 0.000 1.250 76 N CA -0.345 52.569 53.050 -0.226 0.000 0.815 76 N CB 2.028 40.294 38.487 -0.368 0.000 1.381 76 N HN -0.214 nan 8.380 nan 0.000 0.510 77 T N 1.304 115.590 114.554 -0.447 0.000 2.771 77 T HA 0.515 4.865 4.350 -0.000 0.000 0.281 77 T C -0.949 173.460 174.700 -0.485 0.000 0.982 77 T CA -0.167 61.741 62.100 -0.321 0.000 0.978 77 T CB 0.046 68.816 68.868 -0.164 0.000 0.930 77 T HN 0.223 nan 8.240 nan 0.000 0.447 78 Y N 0.581 120.882 120.300 0.000 0.000 2.570 78 Y HA 0.386 4.936 4.550 0.000 0.000 0.345 78 Y C 1.148 177.048 175.900 0.000 0.000 1.014 78 Y CA -1.245 56.856 58.100 0.002 0.000 1.063 78 Y CB 1.438 39.899 38.460 0.002 0.000 1.272 78 Y HN 0.552 nan 8.280 nan 0.000 0.477 79 D N 0.592 121.095 120.400 0.171 0.000 2.355 79 D HA 0.330 4.970 4.640 -0.000 0.000 0.206 79 D C -0.041 176.305 176.300 0.076 0.000 1.010 79 D CA 0.713 54.767 54.000 0.090 0.000 0.875 79 D CB 0.743 41.580 40.800 0.062 0.000 0.966 79 D HN 0.467 nan 8.370 nan 0.000 0.512 80 A N 0.242 123.115 122.820 0.088 0.000 2.605 80 A HA 0.552 4.872 4.320 -0.000 0.000 0.294 80 A C -1.382 176.203 177.584 0.002 0.000 1.062 80 A CA -0.542 51.518 52.037 0.038 0.000 0.682 80 A CB 1.649 20.662 19.000 0.021 0.000 1.278 80 A HN -0.103 nan 8.150 nan 0.000 0.410 81 V N 1.453 121.347 119.914 -0.034 0.000 2.876 81 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 81 V C -0.739 175.310 176.094 -0.075 0.000 1.085 81 V CA -0.343 61.900 62.300 -0.094 0.000 0.945 81 V CB 1.925 33.683 31.823 -0.109 0.000 1.017 81 V HN 0.731 nan 8.190 nan 0.000 0.428 82 I N 2.723 123.241 120.570 -0.086 0.000 2.410 82 I HA 0.571 4.741 4.170 -0.000 0.000 0.286 82 I C 0.532 176.577 176.117 -0.121 0.000 1.009 82 I CA -0.401 60.847 61.300 -0.087 0.000 1.111 82 I CB 1.951 39.943 38.000 -0.013 0.000 1.262 82 I HN 0.755 nan 8.210 nan 0.000 0.443 83 G N 7.470 116.158 108.800 -0.188 0.000 2.319 83 G HA2 0.718 4.678 3.960 -0.000 0.000 0.308 83 G HA3 0.718 4.678 3.960 -0.000 0.000 0.308 83 G C -0.674 174.046 174.900 -0.300 0.000 1.117 83 G CA -0.302 44.680 45.100 -0.196 0.000 0.903 83 G HN 0.486 nan 8.290 nan 0.000 0.436 84 I N 1.666 122.135 120.570 -0.167 0.000 2.509 84 I HA 0.744 4.914 4.170 -0.000 0.000 0.293 84 I C 0.460 176.541 176.117 -0.060 0.000 1.020 84 I CA -0.588 60.622 61.300 -0.151 0.000 1.088 84 I CB 2.512 40.544 38.000 0.053 0.000 1.267 84 I HN 0.668 nan 8.210 nan 0.000 0.430 85 G N 4.191 112.933 108.800 -0.095 0.000 2.601 85 G HA2 0.586 4.546 3.960 -0.000 0.000 0.291 85 G HA3 0.586 4.546 3.960 -0.000 0.000 0.291 85 G C -2.054 172.846 174.900 0.000 0.000 1.456 85 G CA -0.407 44.684 45.100 -0.015 0.000 0.804 85 G HN 0.300 nan 8.290 nan 0.000 0.499 86 V N 0.978 120.935 119.914 0.071 0.000 2.483 86 V HA 0.565 4.685 4.120 -0.000 0.000 0.297 86 V C -0.346 175.811 176.094 0.105 0.000 1.027 86 V CA -0.546 61.812 62.300 0.097 0.000 0.855 86 V CB 1.406 33.311 31.823 0.137 0.000 0.995 86 V HN 0.619 nan 8.190 nan 0.000 0.424 87 L N 6.139 127.436 121.223 0.123 0.000 2.325 87 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 87 L C -0.721 176.350 176.870 0.334 0.000 1.004 87 L CA -0.349 54.607 54.840 0.193 0.000 0.823 87 L CB 1.872 44.010 42.059 0.132 0.000 1.236 87 L HN 0.479 nan 8.230 nan 0.000 0.415 88 I N 2.961 123.660 120.570 0.215 0.000 2.404 88 I HA 0.289 4.459 4.170 -0.000 0.000 0.293 88 I C 0.025 176.019 176.117 -0.205 0.000 0.992 88 I CA -1.033 60.273 61.300 0.009 0.000 1.149 88 I CB 1.988 40.013 38.000 0.042 0.000 1.315 88 I HN 0.449 nan 8.210 nan 0.000 0.446 89 K N 4.206 124.142 120.400 -0.774 0.000 2.489 89 K HA 0.326 4.646 4.320 -0.000 0.000 0.278 89 K C 0.007 176.457 176.600 -0.250 0.000 1.000 89 K CA 0.303 56.086 56.287 -0.841 0.000 1.012 89 K CB 0.621 32.590 32.500 -0.885 0.000 0.903 89 K HN 0.754 nan 8.250 nan 0.000 0.485 90 G N 1.080 109.832 108.800 -0.080 0.000 3.119 90 G HA2 0.196 4.156 3.960 -0.000 0.000 0.206 90 G HA3 0.196 4.156 3.960 -0.000 0.000 0.206 90 G C -0.009 174.894 174.900 0.005 0.000 1.313 90 G CA -0.448 44.649 45.100 -0.004 0.000 1.010 90 G HN 0.559 nan 8.290 nan 0.000 0.578 91 S N -0.651 115.065 115.700 0.026 0.000 2.461 91 S HA 0.070 4.540 4.470 -0.000 0.000 0.228 91 S C 1.496 176.121 174.600 0.042 0.000 1.005 91 S CA 1.225 59.440 58.200 0.025 0.000 0.942 91 S CB -0.256 62.958 63.200 0.023 0.000 0.776 91 S HN 0.946 nan 8.310 nan 0.000 0.514 92 T N -1.049 113.547 114.554 0.070 0.000 2.864 92 T HA 0.430 4.780 4.350 -0.000 0.000 0.276 92 T C 0.746 175.526 174.700 0.132 0.000 1.006 92 T CA -0.725 61.434 62.100 0.097 0.000 0.970 92 T CB 0.431 69.363 68.868 0.105 0.000 1.420 92 T HN -0.143 nan 8.240 nan 0.000 0.601 93 M N 0.089 119.789 119.600 0.167 0.000 2.495 93 M HA 0.175 4.655 4.480 -0.000 0.000 0.237 93 M C 1.586 178.001 176.300 0.192 0.000 1.131 93 M CA 0.354 55.747 55.300 0.156 0.000 1.032 93 M CB -1.887 30.851 32.600 0.231 0.000 1.513 93 M HN 0.889 nan 8.290 nan 0.000 0.488 94 H N 0.782 119.934 119.070 0.137 0.000 2.321 94 H HA -0.256 4.300 4.556 0.000 0.000 0.295 94 H C 1.762 177.141 175.328 0.085 0.000 1.102 94 H CA 2.625 58.741 56.048 0.113 0.000 1.266 94 H CB -0.307 29.489 29.762 0.057 0.000 1.363 94 H HN 0.315 nan 8.280 nan 0.000 0.492 95 F N 1.411 121.317 119.950 -0.073 0.000 2.065 95 F HA -0.205 4.322 4.527 0.000 0.000 0.298 95 F C 2.161 177.854 175.800 -0.177 0.000 1.112 95 F CA 2.122 60.040 58.000 -0.138 0.000 1.212 95 F CB -0.376 38.588 39.000 -0.060 0.000 0.975 95 F HN 0.229 nan 8.300 nan 0.000 0.476 96 E N -0.525 119.531 120.200 -0.239 0.000 2.058 96 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 96 E C 1.998 178.280 176.600 -0.530 0.000 0.997 96 E CA 2.098 58.219 56.400 -0.465 0.000 0.801 96 E CB -0.665 28.755 29.700 -0.466 0.000 0.746 96 E HN 0.571 nan 8.360 nan 0.000 0.450 97 Y N -0.170 120.035 120.300 -0.158 0.000 2.263 97 Y HA -0.068 4.482 4.550 -0.000 0.000 0.292 97 Y C 2.023 177.829 175.900 -0.156 0.000 1.130 97 Y CA 0.345 58.365 58.100 -0.133 0.000 1.179 97 Y CB -0.174 38.235 38.460 -0.086 0.000 0.998 97 Y HN 0.056 nan 8.280 nan 0.000 0.532 98 I N -0.837 119.638 120.570 -0.158 0.000 2.202 98 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 98 I C 2.285 178.320 176.117 -0.136 0.000 1.091 98 I CA 1.295 62.513 61.300 -0.136 0.000 1.368 98 I CB -1.430 36.371 38.000 -0.333 0.000 1.058 98 I HN 0.101 nan 8.210 nan 0.000 0.410 99 S N 0.281 115.799 115.700 -0.304 0.000 2.365 99 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 99 S C 1.950 176.484 174.600 -0.110 0.000 1.039 99 S CA 1.657 59.696 58.200 -0.269 0.000 1.033 99 S CB -0.308 62.576 63.200 -0.527 0.000 0.887 99 S HN 0.472 nan 8.310 nan 0.000 0.447 100 E N 0.907 121.042 120.200 -0.107 0.000 2.051 100 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 100 E C 2.196 178.823 176.600 0.046 0.000 0.991 100 E CA 1.019 57.414 56.400 -0.009 0.000 0.799 100 E CB -0.239 29.445 29.700 -0.027 0.000 0.748 100 E HN 0.486 nan 8.360 nan 0.000 0.449 101 A N 0.351 123.186 122.820 0.025 0.000 1.902 101 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 101 A C 2.375 179.942 177.584 -0.029 0.000 1.181 101 A CA 1.442 53.488 52.037 0.016 0.000 0.623 101 A CB -0.556 18.504 19.000 0.101 0.000 0.818 101 A HN 0.224 nan 8.150 nan 0.000 0.443 102 V N -0.933 118.960 119.914 -0.036 0.000 2.379 102 V HA -0.176 3.943 4.120 -0.000 0.000 0.245 102 V C 2.467 178.596 176.094 0.059 0.000 1.044 102 V CA 1.689 63.966 62.300 -0.039 0.000 1.036 102 V CB -0.613 31.189 31.823 -0.035 0.000 0.664 102 V HN 0.370 nan 8.190 nan 0.000 0.453 103 V N -0.345 119.627 119.914 0.098 0.000 2.407 103 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 103 V C 2.358 178.391 176.094 -0.103 0.000 1.055 103 V CA 2.425 64.727 62.300 0.004 0.000 1.049 103 V CB -0.515 31.233 31.823 -0.125 0.000 0.662 103 V HN 0.677 nan 8.190 nan 0.000 0.455 104 H N -0.254 118.764 119.070 -0.088 0.000 2.403 104 H HA 0.107 4.663 4.556 -0.000 0.000 0.298 104 H C 2.190 177.473 175.328 -0.075 0.000 1.059 104 H CA 1.358 57.356 56.048 -0.084 0.000 1.363 104 H CB -0.696 29.027 29.762 -0.065 0.000 1.410 104 H HN 0.483 nan 8.280 nan 0.000 0.528 105 G N 0.510 109.331 108.800 0.036 0.000 2.446 105 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 105 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 105 G C 1.626 176.503 174.900 -0.038 0.000 1.168 105 G CA 0.851 45.932 45.100 -0.032 0.000 0.771 105 G HN 0.281 nan 8.290 nan 0.000 0.551 106 L N -0.587 120.620 121.223 -0.026 0.000 2.046 106 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 106 L C 2.847 179.696 176.870 -0.036 0.000 1.077 106 L CA 1.483 56.314 54.840 -0.015 0.000 0.747 106 L CB -0.401 41.693 42.059 0.058 0.000 0.896 106 L HN 0.273 nan 8.230 nan 0.000 0.432 107 M N 0.069 119.627 119.600 -0.070 0.000 2.080 107 M HA -0.232 4.248 4.480 -0.000 0.000 0.260 107 M C 2.385 178.648 176.300 -0.061 0.000 1.068 107 M CA 1.790 57.032 55.300 -0.096 0.000 1.109 107 M CB -0.495 32.002 32.600 -0.172 0.000 1.342 107 M HN 0.021 nan 8.290 nan 0.000 0.405 108 R N -0.765 119.709 120.500 -0.044 0.000 2.073 108 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 108 R C 1.881 178.166 176.300 -0.024 0.000 1.134 108 R CA 1.901 57.985 56.100 -0.026 0.000 0.952 108 R CB -0.515 29.778 30.300 -0.011 0.000 0.850 108 R HN 0.358 nan 8.270 nan 0.000 0.433 109 V N 0.607 120.504 119.914 -0.027 0.000 2.287 109 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 109 V C 2.442 178.525 176.094 -0.018 0.000 1.053 109 V CA 2.155 64.441 62.300 -0.023 0.000 1.027 109 V CB -0.957 30.849 31.823 -0.029 0.000 0.646 109 V HN 0.691 nan 8.190 nan 0.000 0.447 110 G N -0.525 108.261 108.800 -0.023 0.000 2.418 110 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 110 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 110 G C 1.565 176.454 174.900 -0.017 0.000 1.158 110 G CA 0.860 45.949 45.100 -0.019 0.000 0.771 110 G HN 0.475 nan 8.290 nan 0.000 0.545 111 L N 0.243 121.453 121.223 -0.023 0.000 2.217 111 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 111 L C 2.286 179.148 176.870 -0.013 0.000 1.107 111 L CA 0.723 55.551 54.840 -0.020 0.000 0.783 111 L CB -0.208 41.835 42.059 -0.026 0.000 0.919 111 L HN 0.079 nan 8.230 nan 0.000 0.442 112 D N -0.587 119.807 120.400 -0.011 0.000 2.137 112 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 112 D C 2.381 178.680 176.300 -0.002 0.000 0.970 112 D CA 1.632 55.629 54.000 -0.007 0.000 0.837 112 D CB 0.077 40.873 40.800 -0.007 0.000 0.981 112 D HN 0.275 nan 8.370 nan 0.000 0.475 113 S N -1.181 114.519 115.700 -0.000 0.000 2.478 113 S HA 0.215 4.685 4.470 -0.000 0.000 0.222 113 S C 1.848 176.453 174.600 0.008 0.000 1.008 113 S CA 0.892 59.096 58.200 0.007 0.000 0.928 113 S CB 0.448 63.656 63.200 0.014 0.000 0.781 113 S HN 0.288 nan 8.310 nan 0.000 0.518 114 G N 0.455 109.257 108.800 0.003 0.000 2.179 114 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 114 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 114 G C 0.015 174.920 174.900 0.009 0.000 0.977 114 G CA 0.134 45.236 45.100 0.004 0.000 0.641 114 G HN 0.771 nan 8.290 nan 0.000 0.533 115 V N 1.574 121.496 119.914 0.014 0.000 2.439 115 V HA 0.466 4.586 4.120 -0.000 0.000 0.282 115 V C -1.633 174.468 176.094 0.012 0.000 1.039 115 V CA -1.726 60.588 62.300 0.024 0.000 0.913 115 V CB 1.580 33.429 31.823 0.044 0.000 0.983 115 V HN 0.088 nan 8.190 nan 0.000 0.460 116 P HA 0.157 nan 4.420 nan 0.000 0.267 116 P C -0.813 176.484 177.300 -0.005 0.000 1.205 116 P CA 0.129 63.230 63.100 0.002 0.000 0.765 116 P CB 0.558 32.261 31.700 0.005 0.000 0.828 117 V N 5.799 125.705 119.914 -0.014 0.000 2.407 117 V HA 0.261 4.381 4.120 -0.000 0.000 0.291 117 V C 0.117 176.198 176.094 -0.022 0.000 1.018 117 V CA -0.673 61.612 62.300 -0.025 0.000 0.842 117 V CB 1.429 33.237 31.823 -0.025 0.000 0.996 117 V HN 0.384 nan 8.190 nan 0.000 0.426 118 I N 4.760 125.304 120.570 -0.043 0.000 2.371 118 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 118 I C -0.022 176.002 176.117 -0.155 0.000 1.028 118 I CA -0.386 60.877 61.300 -0.062 0.000 1.345 118 I CB 0.795 38.767 38.000 -0.046 0.000 1.407 118 I HN 0.546 nan 8.210 nan 0.000 0.501 119 F N 5.889 125.654 119.950 -0.308 0.000 2.541 119 F HA 0.430 4.957 4.527 -0.000 0.000 0.347 119 F C 1.049 176.390 175.800 -0.765 0.000 1.242 119 F CA -0.494 57.274 58.000 -0.386 0.000 1.123 119 F CB 0.287 39.144 39.000 -0.238 0.000 1.354 119 F HN 0.516 nan 8.300 nan 0.000 0.621 120 G N 6.898 114.915 108.800 -1.304 0.000 4.294 120 G HA2 0.352 4.312 3.960 -0.000 0.000 0.301 120 G HA3 0.352 4.312 3.960 -0.000 0.000 0.301 120 G C -1.065 173.002 174.900 -1.389 0.000 1.321 120 G CA -0.265 43.477 45.100 -2.264 0.000 1.190 120 G HN 0.486 nan 8.290 nan 0.000 0.600 121 L N 0.887 121.327 121.223 -1.305 0.000 2.296 121 L HA 0.570 4.910 4.340 -0.000 0.000 0.286 121 L C -0.356 176.296 176.870 -0.362 0.000 1.023 121 L CA -0.699 53.638 54.840 -0.838 0.000 0.812 121 L CB 1.458 42.806 42.059 -1.184 0.000 1.223 121 L HN 0.032 nan 8.230 nan 0.000 0.421 122 L N 4.221 125.398 121.223 -0.078 0.000 2.289 122 L HA 0.497 4.837 4.340 -0.000 0.000 0.285 122 L C -0.060 176.874 176.870 0.107 0.000 1.049 122 L CA -0.511 54.372 54.840 0.072 0.000 0.804 122 L CB 1.444 43.566 42.059 0.106 0.000 1.195 122 L HN 0.670 nan 8.230 nan 0.000 0.428 123 T N 0.563 115.221 114.554 0.174 0.000 3.155 123 T HA 0.509 4.859 4.350 -0.000 0.000 0.384 123 T C -0.279 174.608 174.700 0.312 0.000 1.351 123 T CA -0.695 61.587 62.100 0.303 0.000 1.198 123 T CB 0.561 69.575 68.868 0.243 0.000 1.106 123 T HN 0.317 nan 8.240 nan 0.000 0.564 124 V N 1.403 121.447 119.914 0.218 0.000 3.093 124 V HA 0.612 4.732 4.120 -0.000 0.000 0.320 124 V C 1.051 177.066 176.094 -0.131 0.000 1.093 124 V CA -1.206 61.131 62.300 0.061 0.000 1.016 124 V CB 1.339 33.191 31.823 0.049 0.000 1.096 124 V HN 0.651 nan 8.190 nan 0.000 0.452 125 L N 1.118 122.264 121.223 -0.129 0.000 2.375 125 L HA 0.286 4.626 4.340 -0.000 0.000 0.215 125 L C 0.573 177.355 176.870 -0.147 0.000 1.108 125 L CA 0.849 55.567 54.840 -0.203 0.000 0.830 125 L CB -0.428 41.556 42.059 -0.126 0.000 0.959 125 L HN 1.043 nan 8.230 nan 0.000 0.457 126 N N -3.259 115.394 118.700 -0.077 0.000 2.927 126 N HA 0.061 4.801 4.740 -0.000 0.000 0.248 126 N C 0.155 175.664 175.510 -0.002 0.000 1.443 126 N CA -0.675 52.351 53.050 -0.040 0.000 0.870 126 N CB 0.869 39.335 38.487 -0.036 0.000 1.444 126 N HN -0.192 nan 8.380 nan 0.000 0.519 127 E N 0.190 120.401 120.200 0.018 0.000 2.070 127 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 127 E C 0.848 177.470 176.600 0.037 0.000 1.004 127 E CA 1.984 58.407 56.400 0.039 0.000 0.805 127 E CB -0.121 29.603 29.700 0.041 0.000 0.744 127 E HN 0.658 nan 8.360 nan 0.000 0.451 128 E N 0.465 120.678 120.200 0.022 0.000 2.070 128 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 128 E C 2.181 178.810 176.600 0.048 0.000 1.004 128 E CA 1.759 58.175 56.400 0.026 0.000 0.805 128 E CB -0.255 29.440 29.700 -0.008 0.000 0.744 128 E HN 0.452 nan 8.360 nan 0.000 0.451 129 Q N -0.367 119.450 119.800 0.027 0.000 2.124 129 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 129 Q C 2.202 178.251 176.000 0.082 0.000 0.977 129 Q CA 1.348 57.181 55.803 0.050 0.000 0.850 129 Q CB -0.217 28.535 28.738 0.022 0.000 0.901 129 Q HN 0.324 nan 8.270 nan 0.000 0.429 130 A N 1.085 123.941 122.820 0.060 0.000 1.855 130 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 130 A C 2.102 179.712 177.584 0.043 0.000 1.191 130 A CA 1.016 53.083 52.037 0.051 0.000 0.613 130 A CB -0.697 18.341 19.000 0.064 0.000 0.829 130 A HN 0.266 nan 8.150 nan 0.000 0.442 131 L N -2.136 119.124 121.223 0.062 0.000 2.083 131 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 131 L C 2.608 179.521 176.870 0.072 0.000 1.083 131 L CA 1.769 56.641 54.840 0.053 0.000 0.752 131 L CB -0.685 41.409 42.059 0.059 0.000 0.899 131 L HN 0.563 nan 8.230 nan 0.000 0.433 132 Y N 1.194 121.480 120.300 -0.023 0.000 2.165 132 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 132 Y C 2.487 178.369 175.900 -0.030 0.000 1.155 132 Y CA 1.529 59.621 58.100 -0.014 0.000 1.164 132 Y CB -0.118 38.341 38.460 -0.002 0.000 0.978 132 Y HN 0.004 nan 8.280 nan 0.000 0.513 133 R N -0.572 119.905 120.500 -0.039 0.000 2.313 133 R HA 0.197 4.537 4.340 -0.000 0.000 0.199 133 R C 1.509 177.661 176.300 -0.247 0.000 0.958 133 R CA 0.498 56.433 56.100 -0.274 0.000 1.047 133 R CB -0.001 29.993 30.300 -0.509 0.000 0.955 133 R HN 0.286 nan 8.270 nan 0.000 0.481 134 A N -0.249 122.480 122.820 -0.153 0.000 2.348 134 A HA 0.370 4.690 4.320 -0.000 0.000 0.224 134 A C 1.327 178.820 177.584 -0.152 0.000 1.227 134 A CA 0.469 52.419 52.037 -0.145 0.000 0.885 134 A CB 0.347 19.303 19.000 -0.074 0.000 0.933 134 A HN 0.348 nan 8.150 nan 0.000 0.506 135 G N -1.316 107.380 108.800 -0.173 0.000 2.213 135 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.226 135 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.226 135 G C 0.051 174.885 174.900 -0.111 0.000 0.992 135 G CA 0.124 45.127 45.100 -0.163 0.000 0.632 135 G HN 0.267 nan 8.290 nan 0.000 0.511 136 L N 0.887 122.071 121.223 -0.067 0.000 2.475 136 L HA 0.432 4.772 4.340 -0.000 0.000 0.253 136 L C 1.255 178.150 176.870 0.040 0.000 1.198 136 L CA 0.224 55.058 54.840 -0.010 0.000 0.814 136 L CB -0.384 41.684 42.059 0.015 0.000 1.134 136 L HN 0.375 nan 8.230 nan 0.000 0.478 137 N N 1.374 120.117 118.700 0.072 0.000 2.708 137 N HA -0.239 4.501 4.740 -0.000 0.000 0.251 137 N C 1.014 176.640 175.510 0.193 0.000 1.017 137 N CA 1.041 54.169 53.050 0.131 0.000 0.742 137 N CB -1.140 37.450 38.487 0.170 0.000 0.943 137 N HN 1.021 nan 8.380 nan 0.000 0.539 138 G N -2.623 106.228 108.800 0.085 0.000 2.179 138 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 138 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 138 G C 0.555 175.409 174.900 -0.077 0.000 0.977 138 G CA 0.762 45.908 45.100 0.076 0.000 0.641 138 G HN 0.881 nan 8.290 nan 0.000 0.533 139 G N -1.057 107.498 108.800 -0.408 0.000 2.543 139 G HA2 0.570 4.530 3.960 -0.000 0.000 0.290 139 G HA3 0.570 4.530 3.960 -0.000 0.000 0.290 139 G C -0.413 174.260 174.900 -0.379 0.000 1.310 139 G CA 0.011 44.499 45.100 -1.021 0.000 1.025 139 G HN 0.870 nan 8.290 nan 0.000 0.502 140 H N -0.239 118.595 119.070 -0.392 0.000 2.458 140 H HA 0.367 4.923 4.556 -0.000 0.000 0.330 140 H C -0.109 175.158 175.328 -0.100 0.000 1.111 140 H CA -0.889 55.042 56.048 -0.196 0.000 1.245 140 H CB 1.110 30.770 29.762 -0.170 0.000 1.456 140 H HN 0.317 nan 8.280 nan 0.000 0.488 141 N N 3.078 121.415 118.700 -0.606 0.000 2.399 141 N HA -0.023 4.717 4.740 -0.000 0.000 0.259 141 N C 0.054 175.065 175.510 -0.832 0.000 1.160 141 N CA 0.175 52.904 53.050 -0.535 0.000 0.946 141 N CB 0.103 38.375 38.487 -0.359 0.000 1.156 141 N HN 0.667 nan 8.380 nan 0.000 0.489 142 H N 1.742 120.291 119.070 -0.869 0.000 2.521 142 H HA 0.052 4.608 4.556 0.000 0.000 0.286 142 H C 1.784 176.188 175.328 -1.541 0.000 1.034 142 H CA 1.123 56.539 56.048 -1.054 0.000 1.278 142 H CB 0.017 29.258 29.762 -0.868 0.000 1.386 142 H HN 0.711 nan 8.280 nan 0.000 0.567 143 G N 0.248 108.441 108.800 -1.011 0.000 2.422 143 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 143 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 143 G C 1.495 176.175 174.900 -0.366 0.000 1.146 143 G CA 0.820 45.524 45.100 -0.660 0.000 0.769 143 G HN 0.480 nan 8.290 nan 0.000 0.547 144 N N 0.853 119.342 118.700 -0.352 0.000 2.069 144 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 144 N C 1.624 177.071 175.510 -0.105 0.000 1.031 144 N CA 1.208 54.160 53.050 -0.163 0.000 0.852 144 N CB -0.150 38.259 38.487 -0.131 0.000 1.018 144 N HN 0.183 nan 8.380 nan 0.000 0.423 145 D N 0.504 120.777 120.400 -0.212 0.000 2.123 145 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 145 D C 1.722 178.070 176.300 0.079 0.000 0.992 145 D CA 0.912 54.869 54.000 -0.072 0.000 0.833 145 D CB -0.369 40.359 40.800 -0.120 0.000 0.954 145 D HN 0.434 nan 8.370 nan 0.000 0.455 146 W N 1.472 122.780 121.300 0.014 0.000 2.363 146 W HA 0.020 4.680 4.660 -0.000 0.000 0.296 146 W C 2.588 179.104 176.519 -0.006 0.000 1.212 146 W CA 0.805 58.156 57.345 0.010 0.000 1.260 146 W CB -1.553 27.910 29.460 0.007 0.000 1.131 146 W HN 0.025 nan 8.180 nan 0.000 0.530 147 G N 0.235 109.147 108.800 0.187 0.000 2.446 147 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 147 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 147 G C 1.754 176.663 174.900 0.014 0.000 1.168 147 G CA 1.689 46.851 45.100 0.104 0.000 0.771 147 G HN 0.245 nan 8.290 nan 0.000 0.551 148 S N 1.050 116.762 115.700 0.020 0.000 2.382 148 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 148 S C 2.774 177.312 174.600 -0.104 0.000 1.027 148 S CA 1.159 59.285 58.200 -0.124 0.000 0.991 148 S CB -0.365 62.892 63.200 0.095 0.000 0.823 148 S HN 0.602 nan 8.310 nan 0.000 0.469 149 A N 1.660 124.494 122.820 0.024 0.000 1.902 149 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 149 A C 2.360 179.949 177.584 0.008 0.000 1.181 149 A CA 1.719 53.781 52.037 0.042 0.000 0.623 149 A CB -1.085 17.987 19.000 0.121 0.000 0.818 149 A HN 0.514 nan 8.150 nan 0.000 0.443 150 A N -0.596 122.232 122.820 0.014 0.000 1.902 150 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 150 A C 2.235 179.796 177.584 -0.038 0.000 1.181 150 A CA 1.793 53.829 52.037 -0.001 0.000 0.623 150 A CB -0.946 18.064 19.000 0.017 0.000 0.818 150 A HN 0.391 nan 8.150 nan 0.000 0.443 151 V N -0.007 119.843 119.914 -0.107 0.000 2.343 151 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 151 V C 2.536 178.568 176.094 -0.104 0.000 1.051 151 V CA 2.358 64.570 62.300 -0.147 0.000 1.036 151 V CB -0.689 30.907 31.823 -0.379 0.000 0.654 151 V HN 0.772 nan 8.190 nan 0.000 0.451 152 E N -0.461 119.676 120.200 -0.106 0.000 2.051 152 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 152 E C 2.305 178.893 176.600 -0.020 0.000 0.991 152 E CA 1.369 57.739 56.400 -0.049 0.000 0.799 152 E CB -0.058 29.623 29.700 -0.031 0.000 0.748 152 E HN 0.349 nan 8.360 nan 0.000 0.449 153 M N 0.006 119.598 119.600 -0.014 0.000 2.229 153 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 153 M C 2.369 178.670 176.300 0.001 0.000 1.063 153 M CA 1.385 56.684 55.300 -0.002 0.000 1.114 153 M CB -1.236 31.366 32.600 0.002 0.000 1.387 153 M HN 0.247 nan 8.290 nan 0.000 0.420 154 G N 0.200 109.000 108.800 -0.001 0.000 2.418 154 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 154 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 154 G C 1.701 176.607 174.900 0.009 0.000 1.158 154 G CA 0.446 45.552 45.100 0.010 0.000 0.771 154 G HN 0.404 nan 8.290 nan 0.000 0.545 155 L N -0.104 121.121 121.223 0.003 0.000 2.072 155 L HA 0.024 4.364 4.340 -0.000 0.000 0.205 155 L C 2.881 179.755 176.870 0.007 0.000 1.079 155 L CA 1.041 55.885 54.840 0.007 0.000 0.752 155 L CB -0.291 41.772 42.059 0.006 0.000 0.906 155 L HN 0.128 nan 8.230 nan 0.000 0.436 156 K N 0.372 120.775 120.400 0.005 0.000 2.209 156 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 156 K C 2.018 178.622 176.600 0.005 0.000 1.048 156 K CA 1.155 57.445 56.287 0.005 0.000 0.940 156 K CB -0.180 32.322 32.500 0.004 0.000 0.729 156 K HN 0.267 nan 8.250 nan 0.000 0.451 157 A N 1.352 124.175 122.820 0.006 0.000 2.168 157 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 157 A C 0.683 178.271 177.584 0.007 0.000 1.152 157 A CA 0.396 52.437 52.037 0.007 0.000 0.716 157 A CB -0.453 18.554 19.000 0.011 0.000 0.794 157 A HN 0.308 nan 8.150 nan 0.000 0.465 158 L N 0.000 121.228 121.223 0.008 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.844 54.840 0.007 0.000 0.813 158 L CB 0.000 42.062 42.059 0.006 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502