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 1rz0_1_D DATA FIRST_RESID 2 DATA SEQUENCE DDRLFRNAXG KFATGVTVIT TELNGAVHGX TANAFXSVSL NPKLVLVSIG DATA SEQUENCE EKAKXLEKIQ QSKKYAVNIL SQDQKVLSXN FAGQLEKPVD VQFEELGGLP DATA SEQUENCE VIKDALAQIS CQVVNEVQAG DHTLFIGEVT DIKITEQDPL LFFSGKYHQL DATA SEQUENCE AQ 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.343 176.300 0.071 0.000 2.045 2 D CA 0.000 54.024 54.000 0.040 0.000 0.868 2 D CB 0.000 40.822 40.800 0.037 0.000 0.688 3 D N 1.408 121.844 120.400 0.059 0.000 2.172 3 D HA -0.195 4.444 4.640 -0.001 0.000 0.196 3 D C 1.793 178.177 176.300 0.141 0.000 0.999 3 D CA 1.201 55.260 54.000 0.099 0.000 0.856 3 D CB 0.126 40.963 40.800 0.062 0.000 0.934 3 D HN 0.431 nan 8.370 nan 0.000 0.453 4 R N -0.117 120.434 120.500 0.085 0.000 2.081 4 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 4 R C 2.239 178.574 176.300 0.058 0.000 1.131 4 R CA 0.866 57.003 56.100 0.062 0.000 0.960 4 R CB -0.405 29.916 30.300 0.035 0.000 0.856 4 R HN 0.158 nan 8.270 nan 0.000 0.436 5 L N 0.202 121.466 121.223 0.069 0.000 2.046 5 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 5 L C 1.951 178.866 176.870 0.075 0.000 1.077 5 L CA 1.653 56.527 54.840 0.056 0.000 0.747 5 L CB -0.746 41.348 42.059 0.058 0.000 0.896 5 L HN 0.212 nan 8.230 nan 0.000 0.432 6 F N 0.455 120.400 119.950 -0.008 0.000 2.069 6 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 6 F C 2.631 178.426 175.800 -0.008 0.000 1.113 6 F CA 1.907 59.902 58.000 -0.009 0.000 1.214 6 F CB -0.319 38.676 39.000 -0.007 0.000 0.978 6 F HN -0.004 nan 8.300 nan 0.000 0.474 7 R N 0.100 120.612 120.500 0.019 0.000 2.081 7 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 7 R C 2.007 178.228 176.300 -0.131 0.000 1.131 7 R CA 1.449 57.505 56.100 -0.072 0.000 0.960 7 R CB -0.617 29.715 30.300 0.053 0.000 0.856 7 R HN 0.333 nan 8.270 nan 0.000 0.436 8 N N 0.814 119.459 118.700 -0.090 0.000 2.061 8 N HA -0.123 4.616 4.740 -0.001 0.000 0.193 8 N C 0.852 176.271 175.510 -0.152 0.000 1.030 8 N CA 1.245 54.226 53.050 -0.115 0.000 0.856 8 N CB -0.505 37.936 38.487 -0.076 0.000 1.023 8 N HN 0.192 nan 8.380 nan 0.000 0.424 12 K N 0.361 120.667 120.400 -0.157 0.000 2.486 12 K HA 0.226 4.545 4.320 -0.001 0.000 0.194 12 K C -0.060 176.716 176.600 0.292 0.000 1.033 12 K CA -0.349 55.931 56.287 -0.012 0.000 1.004 12 K CB -0.056 32.461 32.500 0.027 0.000 0.798 12 K HN 0.341 nan 8.250 nan 0.000 0.495 13 F N 2.021 122.014 119.950 0.072 0.000 2.375 13 F HA 0.331 4.857 4.527 -0.001 0.000 0.362 13 F C 0.163 176.078 175.800 0.190 0.000 1.129 13 F CA -1.461 56.608 58.000 0.115 0.000 1.154 13 F CB 0.297 39.321 39.000 0.041 0.000 1.205 13 F HN -0.063 nan 8.300 nan 0.000 0.513 14 A N 4.368 127.071 122.820 -0.196 0.000 2.462 14 A HA 0.554 4.874 4.320 -0.001 0.000 0.243 14 A C 0.176 177.562 177.584 -0.331 0.000 1.076 14 A CA 0.483 52.452 52.037 -0.114 0.000 0.773 14 A CB -0.021 18.838 19.000 -0.235 0.000 1.010 14 A HN 0.854 nan 8.150 nan 0.000 0.493 15 T N -0.664 113.880 114.554 -0.018 0.000 2.841 15 T HA 0.703 5.053 4.350 -0.001 0.000 0.296 15 T C 0.424 175.199 174.700 0.125 0.000 1.166 15 T CA -0.128 61.996 62.100 0.039 0.000 1.007 15 T CB 1.093 70.070 68.868 0.182 0.000 1.253 15 T HN 1.383 nan 8.240 nan 0.000 0.511 16 G N -0.266 108.609 108.800 0.126 0.000 2.583 16 G HA2 0.534 4.493 3.960 -0.001 0.000 0.275 16 G HA3 0.534 4.493 3.960 -0.001 0.000 0.275 16 G C -0.912 174.084 174.900 0.159 0.000 1.342 16 G CA -0.553 44.631 45.100 0.139 0.000 1.030 16 G HN 1.007 nan 8.290 nan 0.000 0.520 17 V N -0.333 119.654 119.914 0.122 0.000 2.686 17 V HA 0.637 4.756 4.120 -0.001 0.000 0.306 17 V C 0.188 176.299 176.094 0.029 0.000 1.065 17 V CA -0.295 62.062 62.300 0.094 0.000 0.894 17 V CB 1.625 33.534 31.823 0.143 0.000 1.004 17 V HN 1.231 nan 8.190 nan 0.000 0.424 18 T N 1.161 115.708 114.554 -0.011 0.000 2.926 18 T HA 0.845 5.195 4.350 -0.001 0.000 0.289 18 T C -0.976 173.680 174.700 -0.075 0.000 1.054 18 T CA -0.773 61.277 62.100 -0.083 0.000 1.015 18 T CB 2.036 70.785 68.868 -0.198 0.000 1.167 18 T HN 0.379 nan 8.240 nan 0.000 0.526 19 V N 2.487 122.324 119.914 -0.129 0.000 2.448 19 V HA 0.448 4.567 4.120 -0.001 0.000 0.295 19 V C -0.349 175.631 176.094 -0.191 0.000 1.025 19 V CA -1.066 61.116 62.300 -0.197 0.000 0.859 19 V CB 1.450 33.037 31.823 -0.393 0.000 0.988 19 V HN 0.784 nan 8.190 nan 0.000 0.431 20 I N 4.654 125.129 120.570 -0.157 0.000 2.371 20 I HA 0.420 4.589 4.170 -0.001 0.000 0.290 20 I C 0.637 176.680 176.117 -0.124 0.000 1.028 20 I CA 0.199 61.429 61.300 -0.116 0.000 1.345 20 I CB 1.219 39.136 38.000 -0.139 0.000 1.407 20 I HN 0.783 nan 8.210 nan 0.000 0.501 21 T N 1.794 116.306 114.554 -0.069 0.000 2.912 21 T HA 0.756 5.105 4.350 -0.001 0.000 0.288 21 T C -0.163 174.529 174.700 -0.013 0.000 1.030 21 T CA -0.711 61.349 62.100 -0.066 0.000 1.020 21 T CB 2.735 71.560 68.868 -0.072 0.000 1.056 21 T HN 0.630 nan 8.240 nan 0.000 0.480 22 T N -0.170 114.370 114.554 -0.023 0.000 2.762 22 T HA 0.520 4.869 4.350 -0.001 0.000 0.301 22 T C -2.099 172.586 174.700 -0.024 0.000 1.299 22 T CA -0.678 61.416 62.100 -0.010 0.000 1.005 22 T CB 2.040 70.912 68.868 0.005 0.000 1.377 22 T HN 0.881 nan 8.240 nan 0.000 0.504 23 E N 1.739 121.929 120.200 -0.016 0.000 2.256 23 E HA 0.554 4.903 4.350 -0.001 0.000 0.268 23 E C -1.947 174.669 176.600 0.026 0.000 0.877 23 E CA -0.739 55.649 56.400 -0.020 0.000 0.757 23 E CB 1.707 31.367 29.700 -0.067 0.000 1.183 23 E HN 0.383 nan 8.360 nan 0.000 0.418 24 L N 5.426 126.696 121.223 0.078 0.000 2.427 24 L HA 0.376 4.715 4.340 -0.001 0.000 0.264 24 L C -0.986 175.915 176.870 0.051 0.000 0.989 24 L CA -0.279 54.598 54.840 0.062 0.000 0.865 24 L CB 0.602 42.700 42.059 0.065 0.000 1.209 24 L HN 0.644 nan 8.230 nan 0.000 0.430 25 N N 4.395 123.106 118.700 0.018 0.000 2.641 25 N HA -0.224 4.516 4.740 -0.001 0.000 0.267 25 N C 1.042 176.552 175.510 0.001 0.000 1.087 25 N CA 1.174 54.230 53.050 0.009 0.000 0.731 25 N CB -0.728 37.768 38.487 0.014 0.000 0.886 25 N HN 1.167 nan 8.380 nan 0.000 0.547 26 G N -0.934 107.855 108.800 -0.018 0.000 2.640 26 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.226 26 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.226 26 G C 0.277 175.133 174.900 -0.072 0.000 1.222 26 G CA 0.773 45.851 45.100 -0.037 0.000 0.729 26 G HN 1.340 nan 8.290 nan 0.000 0.516 27 A N 0.744 123.524 122.820 -0.067 0.000 2.450 27 A HA 0.618 4.937 4.320 -0.001 0.000 0.255 27 A C 0.447 177.857 177.584 -0.291 0.000 1.096 27 A CA 0.477 52.410 52.037 -0.173 0.000 0.778 27 A CB 0.860 19.777 19.000 -0.138 0.000 1.031 27 A HN 1.243 nan 8.150 nan 0.000 0.494 28 V N 5.347 125.007 119.914 -0.424 0.000 2.432 28 V HA 0.269 4.389 4.120 -0.001 0.000 0.275 28 V C 0.077 175.840 176.094 -0.552 0.000 1.043 28 V CA -0.228 61.782 62.300 -0.484 0.000 0.925 28 V CB 0.531 31.887 31.823 -0.778 0.000 0.985 28 V HN 0.897 nan 8.190 nan 0.000 0.466 29 H N 2.733 121.735 119.070 -0.114 0.000 2.569 29 H HA 0.742 5.298 4.556 -0.001 0.000 0.357 29 H C 0.229 175.554 175.328 -0.004 0.000 1.153 29 H CA -0.145 55.897 56.048 -0.010 0.000 1.193 29 H CB 2.521 32.274 29.762 -0.016 0.000 1.602 29 H HN 0.812 nan 8.280 nan 0.000 0.523 33 A N 2.724 125.550 122.820 0.010 0.000 2.488 33 A HA 0.745 5.065 4.320 -0.001 0.000 0.298 33 A C 0.366 177.982 177.584 0.054 0.000 1.044 33 A CA -0.775 51.283 52.037 0.035 0.000 0.693 33 A CB 1.070 20.098 19.000 0.046 0.000 1.272 33 A HN 0.779 nan 8.150 nan 0.000 0.402 34 N N 1.070 119.816 118.700 0.078 0.000 2.184 34 N HA 0.145 4.884 4.740 -0.001 0.000 0.206 34 N C 0.394 176.028 175.510 0.206 0.000 1.151 34 N CA 0.641 53.775 53.050 0.141 0.000 0.878 34 N CB 0.649 39.211 38.487 0.125 0.000 1.014 34 N HN 0.684 nan 8.380 nan 0.000 0.512 35 A N 0.882 123.806 122.820 0.174 0.000 3.037 35 A HA 0.441 4.760 4.320 -0.001 0.000 0.272 35 A C -0.846 176.871 177.584 0.222 0.000 1.723 35 A CA -0.510 51.624 52.037 0.162 0.000 1.413 35 A CB -1.228 17.834 19.000 0.103 0.000 1.112 35 A HN 0.432 nan 8.150 nan 0.000 0.606 39 V N 2.600 122.471 119.914 -0.071 0.000 2.854 39 V HA 0.533 4.652 4.120 -0.001 0.000 0.236 39 V C 0.806 176.890 176.094 -0.016 0.000 1.157 39 V CA 0.934 63.208 62.300 -0.042 0.000 1.187 39 V CB 0.928 32.736 31.823 -0.025 0.000 0.949 39 V HN 0.805 nan 8.190 nan 0.000 0.488 40 S N -1.354 114.345 115.700 -0.002 0.000 2.536 40 S HA 0.479 4.948 4.470 -0.001 0.000 0.271 40 S C -0.205 174.402 174.600 0.011 0.000 1.134 40 S CA -0.441 57.762 58.200 0.004 0.000 0.897 40 S CB 2.006 65.210 63.200 0.007 0.000 1.094 40 S HN 0.120 nan 8.310 nan 0.000 0.473 41 L N 3.633 124.862 121.223 0.010 0.000 2.145 41 L HA 0.548 4.887 4.340 -0.001 0.000 0.201 41 L C -0.039 176.838 176.870 0.012 0.000 1.075 41 L CA 1.368 56.216 54.840 0.013 0.000 0.773 41 L CB -0.166 41.900 42.059 0.012 0.000 0.936 41 L HN 0.656 nan 8.230 nan 0.000 0.451 42 N N 1.481 120.187 118.700 0.009 0.000 2.524 42 N HA 0.376 5.116 4.740 -0.001 0.000 0.261 42 N C -2.424 173.091 175.510 0.008 0.000 0.998 42 N CA -0.994 52.061 53.050 0.008 0.000 0.915 42 N CB 1.116 39.608 38.487 0.007 0.000 1.187 42 N HN 0.216 nan 8.380 nan 0.000 0.507 43 P HA 0.246 nan 4.420 nan 0.000 0.277 43 P C -0.541 176.767 177.300 0.013 0.000 1.271 43 P CA -0.414 62.692 63.100 0.010 0.000 0.795 43 P CB 1.482 33.187 31.700 0.009 0.000 1.101 44 K N 0.773 121.181 120.400 0.014 0.000 2.278 44 K HA 0.336 4.655 4.320 -0.001 0.000 0.289 44 K C -0.276 176.339 176.600 0.025 0.000 1.080 44 K CA 0.044 56.343 56.287 0.020 0.000 0.934 44 K CB -0.392 32.120 32.500 0.020 0.000 1.093 44 K HN 0.326 nan 8.250 nan 0.000 0.459 45 L N 2.461 123.702 121.223 0.029 0.000 2.370 45 L HA 0.648 4.987 4.340 -0.001 0.000 0.266 45 L C -0.502 176.397 176.870 0.048 0.000 1.002 45 L CA -1.217 53.646 54.840 0.039 0.000 0.818 45 L CB 1.857 43.936 42.059 0.033 0.000 1.325 45 L HN 0.208 nan 8.230 nan 0.000 0.418 46 V N 2.263 122.229 119.914 0.087 0.000 3.160 46 V HA 0.623 4.742 4.120 -0.001 0.000 0.310 46 V C -1.223 174.964 176.094 0.154 0.000 1.181 46 V CA -0.662 61.700 62.300 0.104 0.000 1.047 46 V CB 3.186 35.169 31.823 0.267 0.000 1.068 46 V HN 0.614 nan 8.190 nan 0.000 0.441 47 L N 2.152 123.433 121.223 0.097 0.000 2.482 47 L HA 0.871 5.211 4.340 -0.001 0.000 0.263 47 L C -1.906 175.074 176.870 0.183 0.000 0.957 47 L CA -0.409 54.524 54.840 0.154 0.000 0.836 47 L CB 2.062 44.143 42.059 0.036 0.000 1.324 47 L HN 0.523 nan 8.230 nan 0.000 0.406 48 V N 2.892 122.932 119.914 0.210 0.000 2.823 48 V HA 0.697 4.817 4.120 -0.001 0.000 0.312 48 V C -0.788 175.398 176.094 0.153 0.000 1.072 48 V CA -0.154 62.240 62.300 0.157 0.000 0.937 48 V CB 2.496 34.310 31.823 -0.015 0.000 1.013 48 V HN 0.846 nan 8.190 nan 0.000 0.430 49 S N 5.740 121.536 115.700 0.160 0.000 2.498 49 S HA 0.750 5.219 4.470 -0.001 0.000 0.317 49 S C -1.016 173.769 174.600 0.308 0.000 1.090 49 S CA -0.486 57.835 58.200 0.201 0.000 1.089 49 S CB 0.723 64.000 63.200 0.128 0.000 0.997 49 S HN 0.552 nan 8.310 nan 0.000 0.470 50 I N 3.808 124.560 120.570 0.303 0.000 2.465 50 I HA 0.458 4.627 4.170 -0.001 0.000 0.291 50 I C 0.945 176.971 176.117 -0.152 0.000 1.014 50 I CA -0.615 60.788 61.300 0.171 0.000 1.093 50 I CB 1.919 40.045 38.000 0.210 0.000 1.267 50 I HN 0.749 nan 8.210 nan 0.000 0.431 51 G N 3.553 112.054 108.800 -0.497 0.000 2.491 51 G HA2 0.081 4.040 3.960 -0.001 0.000 0.238 51 G HA3 0.081 4.040 3.960 -0.001 0.000 0.238 51 G C 0.906 175.602 174.900 -0.340 0.000 1.277 51 G CA -0.259 44.303 45.100 -0.898 0.000 0.851 51 G HN 0.890 nan 8.290 nan 0.000 0.573 52 E N 1.016 121.056 120.200 -0.267 0.000 2.204 52 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 52 E C 1.526 178.084 176.600 -0.069 0.000 0.990 52 E CA 1.107 57.442 56.400 -0.109 0.000 0.821 52 E CB -0.004 29.654 29.700 -0.070 0.000 0.750 52 E HN 0.468 nan 8.360 nan 0.000 0.477 53 K N 0.555 120.908 120.400 -0.077 0.000 2.404 53 K HA 0.240 4.559 4.320 -0.001 0.000 0.194 53 K C 0.119 176.699 176.600 -0.033 0.000 1.023 53 K CA 0.339 56.601 56.287 -0.041 0.000 1.094 53 K CB 0.839 33.321 32.500 -0.029 0.000 0.841 53 K HN 0.191 nan 8.250 nan 0.000 0.523 54 A N 1.562 124.355 122.820 -0.046 0.000 2.409 54 A HA 0.182 4.501 4.320 -0.001 0.000 0.262 54 A C -0.161 177.409 177.584 -0.022 0.000 1.113 54 A CA -0.285 51.737 52.037 -0.026 0.000 0.790 54 A CB 0.229 19.213 19.000 -0.028 0.000 1.046 54 A HN 0.169 nan 8.150 nan 0.000 0.496 58 E N 1.019 121.219 120.200 -0.001 0.000 2.150 58 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 58 E C 1.099 177.661 176.600 -0.062 0.000 0.985 58 E CA 1.019 57.413 56.400 -0.009 0.000 0.814 58 E CB -0.213 29.475 29.700 -0.019 0.000 0.752 58 E HN 0.454 nan 8.360 nan 0.000 0.466 59 K N 0.979 121.306 120.400 -0.121 0.000 2.063 59 K HA -0.056 4.263 4.320 -0.001 0.000 0.208 59 K C 2.375 178.893 176.600 -0.138 0.000 1.048 59 K CA 1.118 57.312 56.287 -0.156 0.000 0.928 59 K CB -0.373 31.991 32.500 -0.226 0.000 0.713 59 K HN 0.315 nan 8.250 nan 0.000 0.442 60 I N 1.105 121.543 120.570 -0.220 0.000 2.353 60 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 60 I C 2.535 178.541 176.117 -0.184 0.000 1.119 60 I CA 0.860 61.973 61.300 -0.312 0.000 1.417 60 I CB -0.252 37.273 38.000 -0.791 0.000 1.078 60 I HN 0.197 nan 8.210 nan 0.000 0.421 61 Q N 0.467 120.227 119.800 -0.067 0.000 2.096 61 Q HA -0.279 4.061 4.340 -0.001 0.000 0.204 61 Q C 2.240 178.269 176.000 0.048 0.000 0.982 61 Q CA 1.726 57.592 55.803 0.105 0.000 0.850 61 Q CB -0.059 28.768 28.738 0.150 0.000 0.901 61 Q HN 0.594 nan 8.270 nan 0.000 0.422 62 Q N -0.481 119.321 119.800 0.003 0.000 2.033 62 Q HA -0.098 4.241 4.340 -0.001 0.000 0.196 62 Q C 2.291 178.290 176.000 -0.002 0.000 0.970 62 Q CA 1.566 57.369 55.803 -0.000 0.000 0.828 62 Q CB -0.013 28.715 28.738 -0.016 0.000 0.895 62 Q HN 0.360 nan 8.270 nan 0.000 0.440 63 S N 0.308 115.998 115.700 -0.017 0.000 2.453 63 S HA -0.047 4.423 4.470 -0.001 0.000 0.231 63 S C 0.753 175.351 174.600 -0.003 0.000 1.005 63 S CA 0.335 58.528 58.200 -0.012 0.000 0.949 63 S CB 0.063 63.252 63.200 -0.018 0.000 0.774 63 S HN 0.176 nan 8.310 nan 0.000 0.510 64 K N 1.071 121.475 120.400 0.006 0.000 3.088 64 K HA -0.177 4.142 4.320 -0.001 0.000 0.273 64 K C -0.340 176.271 176.600 0.017 0.000 1.111 64 K CA 1.499 57.805 56.287 0.033 0.000 0.803 64 K CB -1.964 30.559 32.500 0.039 0.000 1.226 64 K HN 0.909 nan 8.250 nan 0.000 0.485 65 K N -0.830 119.574 120.400 0.006 0.000 2.555 65 K HA 0.593 4.912 4.320 -0.001 0.000 0.279 65 K C -0.864 175.766 176.600 0.050 0.000 0.986 65 K CA -1.090 55.178 56.287 -0.031 0.000 0.880 65 K CB 1.959 34.427 32.500 -0.054 0.000 1.474 65 K HN 0.036 nan 8.250 nan 0.000 0.433 66 Y N -2.312 117.953 120.300 -0.059 0.000 2.604 66 Y HA 0.720 5.269 4.550 -0.001 0.000 0.331 66 Y C -2.010 173.865 175.900 -0.043 0.000 1.158 66 Y CA -1.125 56.933 58.100 -0.070 0.000 1.056 66 Y CB 1.084 39.486 38.460 -0.097 0.000 1.330 66 Y HN 0.875 nan 8.280 nan 0.000 0.457 67 A N 1.587 124.497 122.820 0.150 0.000 2.340 67 A HA 0.823 5.142 4.320 -0.001 0.000 0.331 67 A C -1.560 176.101 177.584 0.128 0.000 1.140 67 A CA -0.941 51.141 52.037 0.074 0.000 0.801 67 A CB 1.464 20.470 19.000 0.010 0.000 1.234 67 A HN 0.819 nan 8.150 nan 0.000 0.469 68 V N 3.324 123.269 119.914 0.052 0.000 2.347 68 V HA 0.281 4.400 4.120 -0.001 0.000 0.280 68 V C -0.455 175.555 176.094 -0.140 0.000 1.021 68 V CA -0.806 61.440 62.300 -0.090 0.000 0.847 68 V CB 1.182 32.844 31.823 -0.268 0.000 0.990 68 V HN 0.841 nan 8.190 nan 0.000 0.444 69 N N 5.808 124.423 118.700 -0.143 0.000 2.546 69 N HA 0.449 5.188 4.740 -0.001 0.000 0.238 69 N C -0.536 174.896 175.510 -0.129 0.000 0.984 69 N CA -0.345 52.635 53.050 -0.116 0.000 0.935 69 N CB 2.130 40.557 38.487 -0.099 0.000 1.122 69 N HN 0.553 nan 8.380 nan 0.000 0.510 70 I N 2.972 123.470 120.570 -0.121 0.000 2.452 70 I HA 0.083 4.252 4.170 -0.001 0.000 0.287 70 I C 0.636 176.727 176.117 -0.044 0.000 1.079 70 I CA -0.216 61.030 61.300 -0.091 0.000 1.387 70 I CB 0.559 38.516 38.000 -0.073 0.000 1.404 70 I HN 0.237 nan 8.210 nan 0.000 0.522 71 L N 6.288 127.497 121.223 -0.023 0.000 2.349 71 L HA 0.224 4.563 4.340 -0.001 0.000 0.275 71 L C 0.881 177.756 176.870 0.007 0.000 1.115 71 L CA -0.246 54.590 54.840 -0.007 0.000 0.820 71 L CB 1.135 43.198 42.059 0.007 0.000 1.135 71 L HN 0.714 nan 8.230 nan 0.000 0.445 72 S N 1.681 117.380 115.700 -0.002 0.000 2.614 72 S HA 0.038 4.507 4.470 -0.001 0.000 0.265 72 S C 0.777 175.380 174.600 0.005 0.000 1.303 72 S CA -0.396 57.806 58.200 0.003 0.000 1.000 72 S CB 1.261 64.457 63.200 -0.006 0.000 0.935 72 S HN 0.752 nan 8.310 nan 0.000 0.551 73 Q N -0.110 119.697 119.800 0.012 0.000 2.308 73 Q HA -0.177 4.162 4.340 -0.001 0.000 0.209 73 Q C 0.264 176.256 176.000 -0.014 0.000 0.985 73 Q CA 1.774 57.584 55.803 0.012 0.000 0.881 73 Q CB -0.188 28.559 28.738 0.015 0.000 0.917 73 Q HN 0.738 nan 8.270 nan 0.000 0.443 74 D N -0.505 119.883 120.400 -0.020 0.000 2.328 74 D HA 0.004 4.643 4.640 -0.001 0.000 0.221 74 D C 0.100 176.371 176.300 -0.048 0.000 1.072 74 D CA 0.437 54.418 54.000 -0.033 0.000 0.850 74 D CB 0.418 41.202 40.800 -0.026 0.000 0.922 74 D HN 0.321 nan 8.370 nan 0.000 0.516 75 Q N -0.245 119.522 119.800 -0.054 0.000 2.141 75 Q HA 0.143 4.482 4.340 -0.001 0.000 0.248 75 Q C 1.372 177.312 176.000 -0.099 0.000 0.834 75 Q CA -0.159 55.610 55.803 -0.057 0.000 1.096 75 Q CB 1.050 29.770 28.738 -0.030 0.000 1.189 75 Q HN 0.011 nan 8.270 nan 0.000 0.471 76 K N 0.493 120.790 120.400 -0.171 0.000 2.103 76 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 76 K C 1.612 178.053 176.600 -0.265 0.000 1.048 76 K CA 1.275 57.349 56.287 -0.354 0.000 0.930 76 K CB 0.154 32.409 32.500 -0.408 0.000 0.716 76 K HN 0.089 nan 8.250 nan 0.000 0.444 77 V N 1.540 121.362 119.914 -0.154 0.000 2.358 77 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 77 V C 2.227 178.278 176.094 -0.072 0.000 1.047 77 V CA 1.534 63.771 62.300 -0.106 0.000 1.035 77 V CB -0.344 31.428 31.823 -0.085 0.000 0.658 77 V HN 0.344 nan 8.190 nan 0.000 0.452 78 L N -0.253 120.951 121.223 -0.032 0.000 2.046 78 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 78 L C 1.894 178.861 176.870 0.162 0.000 1.077 78 L CA 1.032 55.919 54.840 0.080 0.000 0.747 78 L CB -0.572 41.571 42.059 0.140 0.000 0.896 78 L HN 0.375 nan 8.230 nan 0.000 0.432 82 F N 1.594 121.555 119.950 0.018 0.000 2.802 82 F HA 0.451 4.977 4.527 -0.001 0.000 0.300 82 F C 1.739 177.554 175.800 0.025 0.000 1.168 82 F CA 0.859 58.877 58.000 0.031 0.000 1.433 82 F CB 0.146 39.168 39.000 0.036 0.000 1.115 82 F HN 0.286 nan 8.300 nan 0.000 0.582 83 A N -0.531 122.372 122.820 0.138 0.000 2.348 83 A HA 0.495 4.814 4.320 -0.001 0.000 0.224 83 A C 2.000 179.619 177.584 0.057 0.000 1.227 83 A CA 0.525 52.615 52.037 0.089 0.000 0.885 83 A CB -0.796 18.246 19.000 0.069 0.000 0.933 83 A HN 0.459 nan 8.150 nan 0.000 0.506 84 G N -0.368 108.454 108.800 0.036 0.000 2.166 84 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 84 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 84 G C 0.579 175.488 174.900 0.015 0.000 0.986 84 G CA 0.800 45.910 45.100 0.018 0.000 0.683 84 G HN 0.610 nan 8.290 nan 0.000 0.527 85 Q N -0.814 118.999 119.800 0.021 0.000 2.365 85 Q HA 0.397 4.737 4.340 -0.001 0.000 0.203 85 Q C 0.782 176.790 176.000 0.013 0.000 0.929 85 Q CA 0.288 56.108 55.803 0.029 0.000 0.948 85 Q CB 0.354 29.126 28.738 0.056 0.000 1.043 85 Q HN 0.593 nan 8.270 nan 0.000 0.505 86 L N 0.731 121.948 121.223 -0.011 0.000 2.325 86 L HA 0.247 4.586 4.340 -0.001 0.000 0.281 86 L C 0.916 177.770 176.870 -0.027 0.000 1.004 86 L CA -0.600 54.225 54.840 -0.025 0.000 0.823 86 L CB 1.568 43.595 42.059 -0.052 0.000 1.236 86 L HN 0.019 nan 8.230 nan 0.000 0.415 87 E N 1.723 121.912 120.200 -0.018 0.000 2.077 87 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 87 E C 0.556 177.141 176.600 -0.024 0.000 0.989 87 E CA 1.254 57.645 56.400 -0.016 0.000 0.800 87 E CB 0.113 29.808 29.700 -0.009 0.000 0.746 87 E HN 0.332 nan 8.360 nan 0.000 0.452 88 K N 2.140 122.521 120.400 -0.031 0.000 2.264 88 K HA 0.218 4.538 4.320 -0.001 0.000 0.277 88 K C -2.707 173.858 176.600 -0.059 0.000 1.067 88 K CA -2.201 54.063 56.287 -0.038 0.000 0.900 88 K CB 1.084 33.565 32.500 -0.032 0.000 1.124 88 K HN -0.284 nan 8.250 nan 0.000 0.469 89 P HA -0.072 nan 4.420 nan 0.000 0.267 89 P C -0.775 176.463 177.300 -0.103 0.000 1.200 89 P CA -0.567 62.472 63.100 -0.102 0.000 0.772 89 P CB 0.688 32.339 31.700 -0.082 0.000 0.855 90 V N -0.306 119.520 119.914 -0.147 0.000 2.713 90 V HA 0.459 4.578 4.120 -0.001 0.000 0.307 90 V C -0.271 175.759 176.094 -0.107 0.000 1.052 90 V CA -0.841 61.386 62.300 -0.121 0.000 0.967 90 V CB 1.739 33.483 31.823 -0.131 0.000 1.019 90 V HN 0.356 nan 8.190 nan 0.000 0.459 91 D N 3.221 123.576 120.400 -0.074 0.000 2.365 91 D HA 0.367 5.006 4.640 -0.001 0.000 0.237 91 D C -0.308 175.941 176.300 -0.084 0.000 1.190 91 D CA 0.112 54.083 54.000 -0.049 0.000 0.867 91 D CB 0.821 41.603 40.800 -0.030 0.000 1.050 91 D HN 0.574 nan 8.370 nan 0.000 0.491 92 V N 4.693 124.541 119.914 -0.110 0.000 2.509 92 V HA 0.190 4.309 4.120 -0.001 0.000 0.284 92 V C 0.357 176.205 176.094 -0.409 0.000 1.047 92 V CA -0.810 61.316 62.300 -0.291 0.000 0.952 92 V CB 1.571 33.158 31.823 -0.393 0.000 0.988 92 V HN 0.469 nan 8.190 nan 0.000 0.469 93 Q N 4.386 123.968 119.800 -0.363 0.000 2.344 93 Q HA 0.389 4.729 4.340 -0.001 0.000 0.253 93 Q C -0.982 174.801 176.000 -0.362 0.000 1.050 93 Q CA 0.230 55.884 55.803 -0.250 0.000 0.912 93 Q CB 0.553 29.212 28.738 -0.131 0.000 1.258 93 Q HN 0.568 nan 8.270 nan 0.000 0.443 94 F N 1.605 121.566 119.950 0.019 0.000 2.425 94 F HA 0.269 4.796 4.527 -0.001 0.000 0.331 94 F C 1.130 176.929 175.800 -0.002 0.000 1.085 94 F CA -0.608 57.396 58.000 0.007 0.000 1.028 94 F CB 1.345 40.349 39.000 0.006 0.000 1.177 94 F HN 0.454 nan 8.300 nan 0.000 0.487 95 E N 0.050 120.367 120.200 0.195 0.000 2.504 95 E HA 0.582 4.931 4.350 -0.001 0.000 0.235 95 E C -1.448 175.208 176.600 0.093 0.000 0.827 95 E CA -1.103 55.361 56.400 0.106 0.000 0.903 95 E CB 1.700 31.433 29.700 0.056 0.000 1.622 95 E HN 0.557 nan 8.360 nan 0.000 0.392 96 E N -0.090 120.140 120.200 0.049 0.000 2.293 96 E HA 0.526 4.876 4.350 -0.001 0.000 0.270 96 E C -2.050 174.559 176.600 0.015 0.000 0.879 96 E CA -0.851 55.565 56.400 0.027 0.000 0.756 96 E CB 2.084 31.793 29.700 0.015 0.000 1.208 96 E HN 0.329 nan 8.360 nan 0.000 0.428 97 L N 2.873 124.099 121.223 0.005 0.000 2.580 97 L HA 0.471 4.810 4.340 -0.001 0.000 0.266 97 L C 0.071 176.933 176.870 -0.013 0.000 0.955 97 L CA 0.666 55.504 54.840 -0.003 0.000 0.886 97 L CB 1.739 43.797 42.059 -0.001 0.000 1.263 97 L HN 0.673 nan 8.230 nan 0.000 0.406 98 G N 3.137 111.928 108.800 -0.014 0.000 2.283 98 G HA2 0.048 4.007 3.960 -0.001 0.000 0.280 98 G HA3 0.048 4.007 3.960 -0.001 0.000 0.280 98 G C 1.094 175.979 174.900 -0.025 0.000 1.029 98 G CA 0.928 46.015 45.100 -0.021 0.000 0.840 98 G HN 2.246 nan 8.290 nan 0.000 0.505 99 G N -2.474 106.314 108.800 -0.020 0.000 2.176 99 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.253 99 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.253 99 G C 0.235 175.118 174.900 -0.029 0.000 0.979 99 G CA 0.681 45.768 45.100 -0.022 0.000 0.641 99 G HN 1.384 nan 8.290 nan 0.000 0.530 100 L N 1.802 123.008 121.223 -0.029 0.000 2.346 100 L HA 0.592 4.931 4.340 -0.001 0.000 0.274 100 L C -1.908 174.944 176.870 -0.031 0.000 1.007 100 L CA -2.521 52.298 54.840 -0.035 0.000 0.818 100 L CB 2.221 44.260 42.059 -0.034 0.000 1.284 100 L HN -0.119 nan 8.230 nan 0.000 0.424 101 P HA 0.157 nan 4.420 nan 0.000 0.276 101 P C -1.108 176.216 177.300 0.040 0.000 1.235 101 P CA -0.089 62.974 63.100 -0.060 0.000 0.772 101 P CB 1.120 32.648 31.700 -0.287 0.000 0.871 102 V N 1.523 121.525 119.914 0.146 0.000 3.102 102 V HA 0.565 4.684 4.120 -0.001 0.000 0.312 102 V C 0.004 176.216 176.094 0.195 0.000 1.135 102 V CA -1.363 61.015 62.300 0.131 0.000 1.022 102 V CB 1.936 33.788 31.823 0.049 0.000 1.056 102 V HN 0.263 nan 8.190 nan 0.000 0.436 103 I N 1.916 122.530 120.570 0.072 0.000 2.342 103 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 103 I C 0.577 176.668 176.117 -0.044 0.000 1.010 103 I CA -0.294 60.983 61.300 -0.037 0.000 1.308 103 I CB 1.190 39.131 38.000 -0.098 0.000 1.400 103 I HN 0.709 nan 8.210 nan 0.000 0.488 104 K N 5.761 126.121 120.400 -0.066 0.000 2.489 104 K HA -0.061 4.258 4.320 -0.001 0.000 0.278 104 K C -0.041 176.531 176.600 -0.047 0.000 1.000 104 K CA 0.439 56.700 56.287 -0.044 0.000 1.012 104 K CB 0.309 32.778 32.500 -0.051 0.000 0.903 104 K HN 0.658 nan 8.250 nan 0.000 0.485 105 D N -0.069 120.313 120.400 -0.030 0.000 3.077 105 D HA -0.194 4.446 4.640 -0.001 0.000 0.212 105 D C -0.294 175.991 176.300 -0.026 0.000 1.125 105 D CA 1.287 55.271 54.000 -0.027 0.000 0.970 105 D CB -1.470 39.312 40.800 -0.030 0.000 1.110 105 D HN 0.691 nan 8.370 nan 0.000 0.419 106 A N 0.173 122.975 122.820 -0.029 0.000 2.507 106 A HA 0.232 4.552 4.320 -0.001 0.000 0.235 106 A C 1.623 179.195 177.584 -0.020 0.000 1.070 106 A CA 0.326 52.346 52.037 -0.029 0.000 0.768 106 A CB 0.262 19.240 19.000 -0.037 0.000 1.011 106 A HN 0.201 nan 8.150 nan 0.000 0.502 107 L N 1.370 122.583 121.223 -0.016 0.000 2.042 107 L HA 0.183 4.522 4.340 -0.001 0.000 0.210 107 L C 0.971 177.836 176.870 -0.008 0.000 1.076 107 L CA 2.631 57.466 54.840 -0.008 0.000 0.749 107 L CB -0.909 41.150 42.059 -0.000 0.000 0.893 107 L HN 1.085 nan 8.230 nan 0.000 0.432 108 A N -1.316 121.493 122.820 -0.018 0.000 2.594 108 A HA 0.707 5.026 4.320 -0.001 0.000 0.295 108 A C -1.264 176.300 177.584 -0.032 0.000 1.071 108 A CA -0.629 51.398 52.037 -0.017 0.000 0.685 108 A CB 1.041 20.038 19.000 -0.006 0.000 1.285 108 A HN 0.273 nan 8.150 nan 0.000 0.405 109 Q N 0.345 120.132 119.800 -0.022 0.000 2.337 109 Q HA 0.704 5.044 4.340 -0.001 0.000 0.270 109 Q C -1.522 174.468 176.000 -0.018 0.000 1.043 109 Q CA -0.217 55.570 55.803 -0.026 0.000 0.794 109 Q CB 2.693 31.423 28.738 -0.014 0.000 1.281 109 Q HN 0.608 nan 8.270 nan 0.000 0.446 110 I N 1.513 122.069 120.570 -0.024 0.000 2.497 110 I HA 0.289 4.458 4.170 -0.001 0.000 0.284 110 I C -0.710 175.394 176.117 -0.022 0.000 1.060 110 I CA -0.426 60.871 61.300 -0.006 0.000 1.071 110 I CB 2.080 40.093 38.000 0.021 0.000 1.216 110 I HN 0.453 nan 8.210 nan 0.000 0.442 111 S N 4.517 120.194 115.700 -0.038 0.000 2.508 111 S HA 0.626 5.095 4.470 -0.001 0.000 0.284 111 S C -0.579 173.943 174.600 -0.131 0.000 1.192 111 S CA -0.524 57.630 58.200 -0.076 0.000 1.070 111 S CB 1.118 64.285 63.200 -0.054 0.000 1.004 111 S HN 0.619 nan 8.310 nan 0.000 0.493 112 C N 2.713 121.859 119.300 -0.256 0.000 2.712 112 C HA 0.583 5.042 4.460 -0.001 0.000 0.308 112 C C -0.701 174.090 174.990 -0.333 0.000 1.201 112 C CA -1.181 57.623 59.018 -0.356 0.000 1.554 112 C CB 1.691 29.017 27.740 -0.689 0.000 2.117 112 C HN 0.678 nan 8.230 nan 0.000 0.480 113 Q N 1.340 121.015 119.800 -0.209 0.000 2.293 113 Q HA 0.435 4.774 4.340 -0.001 0.000 0.261 113 Q C -0.577 175.371 176.000 -0.087 0.000 0.960 113 Q CA -0.393 55.334 55.803 -0.128 0.000 0.882 113 Q CB 1.947 30.648 28.738 -0.062 0.000 1.275 113 Q HN 0.624 nan 8.270 nan 0.000 0.445 114 V N 3.265 123.171 119.914 -0.013 0.000 2.485 114 V HA -0.009 4.110 4.120 -0.001 0.000 0.287 114 V C 1.325 177.475 176.094 0.094 0.000 1.022 114 V CA 0.264 62.633 62.300 0.116 0.000 1.067 114 V CB 0.474 32.433 31.823 0.226 0.000 0.967 114 V HN 0.729 nan 8.190 nan 0.000 0.479 115 V N 1.234 121.207 119.914 0.099 0.000 3.605 115 V HA 0.427 4.546 4.120 -0.001 0.000 0.284 115 V C 0.488 176.626 176.094 0.075 0.000 1.386 115 V CA 0.284 62.626 62.300 0.069 0.000 1.053 115 V CB -0.525 31.325 31.823 0.044 0.000 0.857 115 V HN 0.864 nan 8.190 nan 0.000 0.436 116 N N -0.253 118.510 118.700 0.105 0.000 2.745 116 N HA 0.372 5.112 4.740 -0.001 0.000 0.256 116 N C -1.846 173.704 175.510 0.066 0.000 1.268 116 N CA -0.467 52.625 53.050 0.070 0.000 0.887 116 N CB 2.381 40.893 38.487 0.041 0.000 1.575 116 N HN 0.325 nan 8.380 nan 0.000 0.496 117 E N 1.588 121.781 120.200 -0.012 0.000 2.241 117 E HA 0.403 4.753 4.350 -0.001 0.000 0.263 117 E C -1.490 175.019 176.600 -0.153 0.000 0.882 117 E CA -0.704 55.602 56.400 -0.157 0.000 0.769 117 E CB 2.628 32.242 29.700 -0.143 0.000 1.185 117 E HN 0.168 nan 8.360 nan 0.000 0.415 118 V N 3.544 123.339 119.914 -0.197 0.000 2.482 118 V HA 0.189 4.308 4.120 -0.001 0.000 0.295 118 V C -0.120 175.888 176.094 -0.144 0.000 1.026 118 V CA -0.813 61.411 62.300 -0.127 0.000 0.856 118 V CB 1.620 33.397 31.823 -0.078 0.000 1.001 118 V HN 0.654 nan 8.190 nan 0.000 0.424 119 Q N 2.970 122.703 119.800 -0.112 0.000 2.332 119 Q HA 0.597 4.936 4.340 -0.001 0.000 0.263 119 Q C -0.206 175.764 176.000 -0.049 0.000 0.979 119 Q CA -0.078 55.674 55.803 -0.085 0.000 0.885 119 Q CB 1.261 29.960 28.738 -0.064 0.000 1.218 119 Q HN 0.954 nan 8.270 nan 0.000 0.405 120 A N 4.001 126.807 122.820 -0.023 0.000 2.599 120 A HA 0.581 4.900 4.320 -0.001 0.000 0.281 120 A C 0.304 177.899 177.584 0.018 0.000 1.137 120 A CA 0.048 52.080 52.037 -0.008 0.000 0.767 120 A CB 0.604 19.597 19.000 -0.011 0.000 1.266 120 A HN 1.074 nan 8.150 nan 0.000 0.420 121 G N 2.476 111.278 108.800 0.004 0.000 2.684 121 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.332 121 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.332 121 G C 0.787 175.713 174.900 0.043 0.000 1.306 121 G CA 1.196 46.303 45.100 0.011 0.000 1.002 121 G HN 0.703 nan 8.290 nan 0.000 0.545 122 D N 0.661 121.115 120.400 0.090 0.000 2.280 122 D HA 0.043 4.682 4.640 -0.001 0.000 0.206 122 D C 1.121 177.508 176.300 0.144 0.000 0.988 122 D CA 1.727 55.820 54.000 0.156 0.000 0.886 122 D CB -0.091 40.907 40.800 0.331 0.000 0.914 122 D HN 0.548 nan 8.370 nan 0.000 0.473 123 H N -2.701 116.364 119.070 -0.009 0.000 2.894 123 H HA 0.509 5.064 4.556 -0.001 0.000 0.368 123 H C -0.593 174.704 175.328 -0.051 0.000 1.181 123 H CA -0.594 55.451 56.048 -0.006 0.000 1.146 123 H CB 1.888 31.658 29.762 0.013 0.000 1.839 123 H HN -0.357 nan 8.280 nan 0.000 0.557 124 T N 2.226 116.790 114.554 0.017 0.000 2.824 124 T HA 0.424 4.774 4.350 -0.001 0.000 0.282 124 T C -0.396 174.177 174.700 -0.212 0.000 0.993 124 T CA -0.785 61.207 62.100 -0.180 0.000 0.967 124 T CB 0.542 69.194 68.868 -0.359 0.000 0.960 124 T HN 0.223 nan 8.240 nan 0.000 0.441 125 L N 3.643 124.727 121.223 -0.232 0.000 2.265 125 L HA 0.496 4.836 4.340 -0.001 0.000 0.288 125 L C -0.791 175.921 176.870 -0.263 0.000 1.058 125 L CA -0.586 54.175 54.840 -0.131 0.000 0.809 125 L CB 0.195 42.218 42.059 -0.059 0.000 1.179 125 L HN 0.569 nan 8.230 nan 0.000 0.429 126 F N 3.993 123.972 119.950 0.048 0.000 2.361 126 F HA 0.433 4.959 4.527 -0.001 0.000 0.364 126 F C 0.396 176.315 175.800 0.199 0.000 1.117 126 F CA -0.410 57.655 58.000 0.108 0.000 1.071 126 F CB 0.960 40.008 39.000 0.079 0.000 1.188 126 F HN 0.284 nan 8.300 nan 0.000 0.464 127 I N 3.133 123.883 120.570 0.299 0.000 2.371 127 I HA 0.412 4.581 4.170 -0.001 0.000 0.290 127 I C 0.703 176.979 176.117 0.264 0.000 1.028 127 I CA -0.032 61.410 61.300 0.237 0.000 1.345 127 I CB 0.768 38.839 38.000 0.119 0.000 1.407 127 I HN 0.680 nan 8.210 nan 0.000 0.501 128 G N 4.742 113.687 108.800 0.241 0.000 2.461 128 G HA2 0.416 4.375 3.960 -0.001 0.000 0.323 128 G HA3 0.416 4.375 3.960 -0.001 0.000 0.323 128 G C -1.090 173.811 174.900 0.002 0.000 1.229 128 G CA -0.451 44.674 45.100 0.042 0.000 0.941 128 G HN 0.625 nan 8.290 nan 0.000 0.477 129 E N 1.782 121.962 120.200 -0.034 0.000 2.229 129 E HA 0.375 4.725 4.350 -0.001 0.000 0.283 129 E C -0.265 176.304 176.600 -0.052 0.000 1.030 129 E CA -0.570 55.816 56.400 -0.022 0.000 0.836 129 E CB 1.244 30.937 29.700 -0.012 0.000 1.068 129 E HN 0.183 nan 8.360 nan 0.000 0.401 130 V N 4.941 124.841 119.914 -0.022 0.000 2.455 130 V HA 0.038 4.157 4.120 -0.001 0.000 0.273 130 V C 1.324 177.404 176.094 -0.023 0.000 1.045 130 V CA 0.511 62.797 62.300 -0.024 0.000 0.976 130 V CB 0.868 32.700 31.823 0.016 0.000 0.993 130 V HN 0.977 nan 8.190 nan 0.000 0.475 131 T N 0.195 114.727 114.554 -0.036 0.000 3.023 131 T HA 0.217 4.567 4.350 -0.001 0.000 0.249 131 T C 0.171 174.861 174.700 -0.017 0.000 1.050 131 T CA 0.129 62.213 62.100 -0.026 0.000 1.088 131 T CB 0.177 69.024 68.868 -0.035 0.000 0.946 131 T HN 0.633 nan 8.240 nan 0.000 0.480 132 D N -0.370 120.020 120.400 -0.017 0.000 2.837 132 D HA 0.653 5.292 4.640 -0.001 0.000 0.220 132 D C -1.575 174.722 176.300 -0.004 0.000 1.236 132 D CA -0.449 53.545 54.000 -0.010 0.000 0.838 132 D CB 2.348 43.140 40.800 -0.013 0.000 1.647 132 D HN 0.216 nan 8.370 nan 0.000 0.486 133 I N 1.405 121.977 120.570 0.002 0.000 2.686 133 I HA 0.442 4.612 4.170 -0.001 0.000 0.295 133 I C -0.967 175.154 176.117 0.006 0.000 1.114 133 I CA -0.740 60.565 61.300 0.007 0.000 1.038 133 I CB 2.072 40.082 38.000 0.017 0.000 1.238 133 I HN 0.081 nan 8.210 nan 0.000 0.420 134 K N 5.744 126.146 120.400 0.004 0.000 2.443 134 K HA 0.729 5.048 4.320 -0.001 0.000 0.252 134 K C -1.629 174.973 176.600 0.004 0.000 0.933 134 K CA -0.259 56.030 56.287 0.003 0.000 0.792 134 K CB 1.910 34.411 32.500 0.001 0.000 1.185 134 K HN 0.431 nan 8.250 nan 0.000 0.425 135 I N 2.304 122.878 120.570 0.006 0.000 2.689 135 I HA 0.462 4.632 4.170 -0.001 0.000 0.299 135 I C -0.213 175.907 176.117 0.005 0.000 1.059 135 I CA -0.622 60.683 61.300 0.008 0.000 1.055 135 I CB 2.410 40.418 38.000 0.013 0.000 1.243 135 I HN 0.753 nan 8.210 nan 0.000 0.425 136 T N -0.047 114.510 114.554 0.004 0.000 2.888 136 T HA 0.442 4.791 4.350 -0.001 0.000 0.288 136 T C -0.110 174.594 174.700 0.006 0.000 1.063 136 T CA -0.727 61.375 62.100 0.003 0.000 1.010 136 T CB 2.012 70.880 68.868 -0.000 0.000 1.214 136 T HN 0.397 nan 8.240 nan 0.000 0.533 137 E N 0.780 120.983 120.200 0.005 0.000 2.411 137 E HA 0.194 4.543 4.350 -0.001 0.000 0.204 137 E C 0.111 176.715 176.600 0.005 0.000 1.059 137 E CA -0.135 56.269 56.400 0.006 0.000 1.112 137 E CB 0.180 29.883 29.700 0.005 0.000 1.168 137 E HN 0.598 nan 8.360 nan 0.000 0.445 138 Q N 0.394 120.197 119.800 0.005 0.000 2.382 138 Q HA 0.130 4.470 4.340 -0.001 0.000 0.229 138 Q C -0.149 175.856 176.000 0.009 0.000 1.006 138 Q CA -0.282 55.523 55.803 0.005 0.000 0.916 138 Q CB 0.846 29.585 28.738 0.001 0.000 1.235 138 Q HN 0.032 nan 8.270 nan 0.000 0.512 139 D N 1.984 122.390 120.400 0.010 0.000 2.304 139 D HA 0.232 4.871 4.640 -0.001 0.000 0.247 139 D C -2.236 174.078 176.300 0.022 0.000 1.089 139 D CA -1.305 52.704 54.000 0.015 0.000 0.910 139 D CB 0.813 41.622 40.800 0.015 0.000 1.199 139 D HN 0.241 nan 8.370 nan 0.000 0.426 140 P HA 0.208 nan 4.420 nan 0.000 0.290 140 P C -0.440 176.900 177.300 0.066 0.000 1.275 140 P CA -0.832 62.294 63.100 0.044 0.000 0.841 140 P CB 1.073 32.801 31.700 0.048 0.000 1.042 141 L N 3.425 124.695 121.223 0.078 0.000 2.410 141 L HA 0.198 4.538 4.340 -0.001 0.000 0.273 141 L C -0.484 176.500 176.870 0.191 0.000 1.152 141 L CA 0.333 55.250 54.840 0.130 0.000 0.855 141 L CB -0.569 41.556 42.059 0.111 0.000 1.129 141 L HN 0.236 nan 8.230 nan 0.000 0.463 142 L N 4.994 126.372 121.223 0.258 0.000 2.330 142 L HA 0.521 4.860 4.340 -0.001 0.000 0.271 142 L C -1.041 176.101 176.870 0.454 0.000 1.013 142 L CA -0.664 54.347 54.840 0.284 0.000 0.816 142 L CB 1.743 43.924 42.059 0.204 0.000 1.287 142 L HN 0.476 nan 8.230 nan 0.000 0.435 143 F N 2.536 122.594 119.950 0.179 0.000 2.539 143 F HA 0.653 5.180 4.527 -0.000 0.000 0.318 143 F C -1.173 174.746 175.800 0.198 0.000 1.135 143 F CA -0.867 57.211 58.000 0.130 0.000 0.915 143 F CB 1.674 40.684 39.000 0.018 0.000 1.176 143 F HN 0.229 nan 8.300 nan 0.000 0.440 144 F N 4.043 123.772 119.950 -0.369 0.000 2.622 144 F HA 0.386 4.912 4.527 -0.001 0.000 0.318 144 F C 0.173 175.749 175.800 -0.373 0.000 1.135 144 F CA -0.572 57.244 58.000 -0.306 0.000 1.015 144 F CB 1.762 40.584 39.000 -0.297 0.000 1.275 144 F HN 0.385 nan 8.300 nan 0.000 0.457 145 S N 4.000 119.028 115.700 -1.120 0.000 3.614 145 S HA -0.076 4.393 4.470 -0.001 0.000 0.360 145 S C 1.085 175.334 174.600 -0.585 0.000 1.023 145 S CA 1.753 59.413 58.200 -0.900 0.000 1.114 145 S CB -1.650 60.943 63.200 -1.011 0.000 0.907 145 S HN 2.491 nan 8.310 nan 0.000 0.470 146 G N -0.423 107.939 108.800 -0.731 0.000 2.162 146 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.260 146 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.260 146 G C -0.152 174.329 174.900 -0.698 0.000 0.976 146 G CA 0.963 45.691 45.100 -0.620 0.000 0.655 146 G HN 0.685 nan 8.290 nan 0.000 0.533 147 K N -0.935 118.954 120.400 -0.851 0.000 2.385 147 K HA 0.552 4.871 4.320 -0.001 0.000 0.248 147 K C -0.698 175.641 176.600 -0.436 0.000 0.955 147 K CA -1.045 54.958 56.287 -0.474 0.000 0.816 147 K CB 1.467 33.814 32.500 -0.255 0.000 1.250 147 K HN 0.053 nan 8.250 nan 0.000 0.434 148 Y N 1.414 121.728 120.300 0.024 0.000 2.411 148 Y HA 0.130 4.680 4.550 -0.002 0.000 0.333 148 Y C 0.876 176.677 175.900 -0.165 0.000 1.186 148 Y CA 0.519 58.688 58.100 0.115 0.000 1.381 148 Y CB 0.490 39.033 38.460 0.138 0.000 1.273 148 Y HN 0.353 nan 8.280 nan 0.000 0.546 149 H N 0.746 119.979 119.070 0.272 0.000 2.960 149 H HA 0.433 4.988 4.556 -0.001 0.000 0.338 149 H C -1.099 174.300 175.328 0.119 0.000 1.261 149 H CA -0.993 55.144 56.048 0.147 0.000 1.136 149 H CB 2.167 31.987 29.762 0.098 0.000 1.875 149 H HN 0.606 nan 8.280 nan 0.000 0.550 150 Q N 0.596 120.526 119.800 0.215 0.000 2.451 150 Q HA 0.433 4.772 4.340 -0.001 0.000 0.281 150 Q C -0.466 175.577 176.000 0.072 0.000 1.099 150 Q CA -0.996 54.877 55.803 0.118 0.000 0.806 150 Q CB 3.062 31.847 28.738 0.079 0.000 1.419 150 Q HN 0.316 nan 8.270 nan 0.000 0.427 151 L N 1.339 122.584 121.223 0.037 0.000 2.456 151 L HA 0.241 4.580 4.340 -0.001 0.000 0.272 151 L C 0.287 177.159 176.870 0.003 0.000 1.189 151 L CA -0.353 54.489 54.840 0.003 0.000 0.846 151 L CB 0.367 42.426 42.059 -0.001 0.000 1.111 151 L HN 0.684 nan 8.230 nan 0.000 0.475 152 A N 3.887 126.699 122.820 -0.015 0.000 2.488 152 A HA 0.269 4.588 4.320 -0.001 0.000 0.249 152 A C -0.040 177.539 177.584 -0.009 0.000 1.083 152 A CA -0.097 51.934 52.037 -0.011 0.000 0.768 152 A CB 0.327 19.312 19.000 -0.024 0.000 1.017 152 A HN 0.811 nan 8.150 nan 0.000 0.496 153 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 153 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481