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 1jzw_1_A DATA FIRST_RESID 3 DATA SEQUENCE NITIYHNPAX GTSRNTLEMI RNSGTEPTII LYLENPPSRD ELVKLIADMG DATA SEQUENCE ISVRALLRKN VEPYEQLGLA EDKFTDDQLI DFMLQHPILI NRPIVVTPLG DATA SEQUENCE TRLCRPSEVV LDILQDAQKG AFTKEDGEKV VDEAGKRL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.500 175.510 -0.017 0.000 1.280 3 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 3 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 4 I N 1.396 121.950 120.570 -0.026 0.000 2.569 4 I HA 0.424 4.594 4.170 0.000 0.000 0.296 4 I C -0.223 175.866 176.117 -0.045 0.000 1.028 4 I CA -0.551 60.731 61.300 -0.029 0.000 1.082 4 I CB 2.331 40.310 38.000 -0.034 0.000 1.264 4 I HN 0.153 nan 8.210 nan 0.000 0.429 5 T N 6.299 120.825 114.554 -0.046 0.000 2.841 5 T HA 0.575 4.925 4.350 0.000 0.000 0.283 5 T C -0.744 173.898 174.700 -0.096 0.000 1.000 5 T CA -0.388 61.652 62.100 -0.101 0.000 0.977 5 T CB 1.856 70.652 68.868 -0.120 0.000 0.979 5 T HN 0.419 nan 8.240 nan 0.000 0.446 6 I N 2.735 123.220 120.570 -0.141 0.000 2.436 6 I HA 0.476 4.646 4.170 0.000 0.000 0.289 6 I C -1.382 174.674 176.117 -0.102 0.000 1.010 6 I CA -1.169 60.099 61.300 -0.052 0.000 1.098 6 I CB 1.188 39.171 38.000 -0.029 0.000 1.266 6 I HN 0.619 nan 8.210 nan 0.000 0.434 7 Y N 6.894 127.241 120.300 0.079 0.000 2.556 7 Y HA 0.281 4.831 4.550 0.000 0.000 0.352 7 Y C -0.056 175.995 175.900 0.253 0.000 1.006 7 Y CA -0.069 58.117 58.100 0.144 0.000 1.277 7 Y CB -0.090 38.362 38.460 -0.013 0.000 1.136 7 Y HN 0.506 nan 8.280 nan 0.000 0.523 8 H N 2.838 122.108 119.070 0.333 0.000 2.492 8 H HA 0.416 4.972 4.556 0.000 0.000 0.345 8 H C -1.109 174.400 175.328 0.301 0.000 1.136 8 H CA -1.278 54.917 56.048 0.244 0.000 1.202 8 H CB 1.194 31.022 29.762 0.109 0.000 1.524 8 H HN 0.511 nan 8.280 nan 0.000 0.506 9 N N 5.299 123.902 118.700 -0.161 0.000 2.569 9 N HA 0.226 4.966 4.740 0.000 0.000 0.254 9 N C -2.229 172.937 175.510 -0.572 0.000 1.004 9 N CA -2.156 50.742 53.050 -0.253 0.000 0.904 9 N CB 1.751 40.263 38.487 0.041 0.000 1.165 9 N HN 0.442 nan 8.380 nan 0.000 0.513 10 P HA -0.035 nan 4.420 nan 0.000 0.221 10 P C -0.001 177.227 177.300 -0.119 0.000 1.145 10 P CA 0.830 63.721 63.100 -0.349 0.000 0.795 10 P CB 0.296 31.905 31.700 -0.152 0.000 0.775 14 T N 1.201 115.800 114.554 0.074 0.000 2.746 14 T HA -0.080 4.270 4.350 0.000 0.000 0.267 14 T C 2.478 177.239 174.700 0.101 0.000 1.039 14 T CA 2.076 64.221 62.100 0.075 0.000 1.142 14 T CB -0.223 68.676 68.868 0.052 0.000 0.866 14 T HN 0.254 nan 8.240 nan 0.000 0.444 15 S N 0.363 116.143 115.700 0.133 0.000 2.368 15 S HA -0.045 4.425 4.470 0.000 0.000 0.224 15 S C 2.231 176.992 174.600 0.268 0.000 1.029 15 S CA 0.855 59.190 58.200 0.224 0.000 0.988 15 S CB -0.122 63.235 63.200 0.263 0.000 0.838 15 S HN 0.395 nan 8.310 nan 0.000 0.462 16 R N 1.018 121.667 120.500 0.248 0.000 2.073 16 R HA 0.005 4.345 4.340 0.000 0.000 0.234 16 R C 2.144 178.534 176.300 0.150 0.000 1.134 16 R CA 1.552 57.783 56.100 0.218 0.000 0.952 16 R CB -0.456 29.947 30.300 0.172 0.000 0.850 16 R HN 0.400 nan 8.270 nan 0.000 0.433 17 N N 0.008 118.802 118.700 0.156 0.000 2.104 17 N HA -0.123 4.617 4.740 0.000 0.000 0.190 17 N C 1.705 177.270 175.510 0.091 0.000 1.024 17 N CA 1.707 54.882 53.050 0.208 0.000 0.853 17 N CB -0.456 38.158 38.487 0.213 0.000 1.008 17 N HN 0.199 nan 8.380 nan 0.000 0.424 18 T N 1.929 116.505 114.554 0.036 0.000 2.708 18 T HA -0.117 4.233 4.350 0.000 0.000 0.266 18 T C 1.984 176.641 174.700 -0.071 0.000 1.037 18 T CA 0.660 62.736 62.100 -0.039 0.000 1.146 18 T CB -0.365 68.503 68.868 0.000 0.000 0.865 18 T HN 0.097 nan 8.240 nan 0.000 0.435 19 L N 1.597 122.785 121.223 -0.057 0.000 2.046 19 L HA -0.064 4.276 4.340 0.000 0.000 0.208 19 L C 2.279 179.110 176.870 -0.065 0.000 1.077 19 L CA 1.828 56.594 54.840 -0.123 0.000 0.747 19 L CB -0.644 41.245 42.059 -0.284 0.000 0.896 19 L HN 0.104 nan 8.230 nan 0.000 0.432 20 E N -0.788 119.424 120.200 0.021 0.000 2.150 20 E HA -0.206 4.144 4.350 0.000 0.000 0.193 20 E C 2.241 178.851 176.600 0.017 0.000 0.985 20 E CA 1.363 57.834 56.400 0.118 0.000 0.814 20 E CB -0.326 29.562 29.700 0.313 0.000 0.752 20 E HN 0.582 nan 8.360 nan 0.000 0.466 21 M N 0.212 119.638 119.600 -0.289 0.000 2.175 21 M HA -0.112 4.368 4.480 0.000 0.000 0.264 21 M C 2.297 178.447 176.300 -0.250 0.000 1.063 21 M CA 1.085 56.045 55.300 -0.567 0.000 1.119 21 M CB -0.219 31.943 32.600 -0.731 0.000 1.377 21 M HN 0.050 nan 8.290 nan 0.000 0.415 22 I N -0.224 120.248 120.570 -0.162 0.000 2.127 22 I HA -0.354 3.816 4.170 0.000 0.000 0.241 22 I C 2.397 178.473 176.117 -0.069 0.000 1.075 22 I CA 1.571 62.809 61.300 -0.102 0.000 1.334 22 I CB -0.464 37.485 38.000 -0.085 0.000 1.040 22 I HN 0.256 nan 8.210 nan 0.000 0.405 23 R N 0.386 120.857 120.500 -0.049 0.000 2.127 23 R HA -0.189 4.151 4.340 0.000 0.000 0.238 23 R C 2.027 178.328 176.300 0.001 0.000 1.134 23 R CA 1.565 57.654 56.100 -0.017 0.000 0.975 23 R CB -0.655 29.648 30.300 0.004 0.000 0.865 23 R HN 0.502 nan 8.270 nan 0.000 0.447 24 N N 0.644 119.349 118.700 0.008 0.000 2.512 24 N HA -0.097 4.643 4.740 0.000 0.000 0.183 24 N C 1.064 176.575 175.510 0.002 0.000 1.073 24 N CA 0.906 53.980 53.050 0.039 0.000 0.911 24 N CB 0.196 38.748 38.487 0.108 0.000 0.964 24 N HN 0.187 nan 8.380 nan 0.000 0.447 25 S N -1.180 114.502 115.700 -0.030 0.000 2.593 25 S HA 0.223 4.693 4.470 0.000 0.000 0.217 25 S C 1.249 175.840 174.600 -0.016 0.000 0.966 25 S CA 0.497 58.680 58.200 -0.028 0.000 0.914 25 S CB 0.449 63.623 63.200 -0.044 0.000 0.776 25 S HN 0.379 nan 8.310 nan 0.000 0.523 26 G N 0.555 109.348 108.800 -0.011 0.000 2.159 26 G HA2 -0.171 3.789 3.960 0.000 0.000 0.227 26 G HA3 -0.171 3.789 3.960 0.000 0.000 0.227 26 G C 0.124 175.016 174.900 -0.013 0.000 0.986 26 G CA 0.162 45.257 45.100 -0.008 0.000 0.651 26 G HN 1.317 nan 8.290 nan 0.000 0.523 27 T N -1.550 112.992 114.554 -0.020 0.000 2.893 27 T HA 0.641 4.992 4.350 0.000 0.000 0.291 27 T C -0.563 174.121 174.700 -0.028 0.000 1.028 27 T CA 0.062 62.149 62.100 -0.022 0.000 0.995 27 T CB 2.518 71.372 68.868 -0.023 0.000 1.051 27 T HN 0.431 nan 8.240 nan 0.000 0.470 28 E N 4.267 124.451 120.200 -0.026 0.000 2.130 28 E HA 0.482 4.832 4.350 0.000 0.000 0.284 28 E C -2.199 174.377 176.600 -0.039 0.000 1.018 28 E CA -1.925 54.456 56.400 -0.032 0.000 0.817 28 E CB 0.764 30.449 29.700 -0.025 0.000 1.078 28 E HN 0.555 nan 8.360 nan 0.000 0.396 29 P HA 0.174 nan 4.420 nan 0.000 0.278 29 P C -0.672 176.591 177.300 -0.061 0.000 1.258 29 P CA -0.624 62.441 63.100 -0.058 0.000 0.811 29 P CB 0.911 32.567 31.700 -0.072 0.000 1.063 30 T N 1.877 116.392 114.554 -0.066 0.000 2.834 30 T HA 0.262 4.612 4.350 0.000 0.000 0.298 30 T C 0.527 175.167 174.700 -0.100 0.000 0.966 30 T CA 0.264 62.320 62.100 -0.074 0.000 1.141 30 T CB -0.418 68.403 68.868 -0.079 0.000 0.905 30 T HN 0.197 nan 8.240 nan 0.000 0.535 31 I N 4.445 124.969 120.570 -0.077 0.000 2.339 31 I HA 0.404 4.574 4.170 0.000 0.000 0.290 31 I C -0.078 176.006 176.117 -0.055 0.000 0.994 31 I CA -0.571 60.693 61.300 -0.061 0.000 1.191 31 I CB 1.174 39.162 38.000 -0.020 0.000 1.343 31 I HN 0.453 nan 8.210 nan 0.000 0.458 32 I N 7.280 127.792 120.570 -0.097 0.000 2.355 32 I HA 0.262 4.432 4.170 0.000 0.000 0.288 32 I C -0.197 175.976 176.117 0.093 0.000 0.999 32 I CA -0.594 60.662 61.300 -0.074 0.000 1.163 32 I CB 1.307 39.124 38.000 -0.305 0.000 1.316 32 I HN 0.372 nan 8.210 nan 0.000 0.454 33 L N 7.387 128.655 121.223 0.076 0.000 2.404 33 L HA 0.053 4.393 4.340 0.000 0.000 0.277 33 L C 1.103 177.980 176.870 0.012 0.000 1.184 33 L CA -0.315 54.546 54.840 0.036 0.000 1.013 33 L CB -0.579 41.466 42.059 -0.023 0.000 1.318 33 L HN 0.687 nan 8.230 nan 0.000 0.435 34 Y N 0.897 121.275 120.300 0.131 0.000 2.403 34 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 34 Y C 1.696 177.648 175.900 0.088 0.000 1.143 34 Y CA 0.588 58.792 58.100 0.172 0.000 1.257 34 Y CB -0.352 38.262 38.460 0.257 0.000 0.984 34 Y HN 0.376 nan 8.280 nan 0.000 0.550 35 L N 0.501 121.305 121.223 -0.698 0.000 2.201 35 L HA -0.116 4.224 4.340 0.000 0.000 0.212 35 L C 2.100 178.877 176.870 -0.156 0.000 1.105 35 L CA 1.611 56.192 54.840 -0.431 0.000 0.775 35 L CB -0.342 41.448 42.059 -0.449 0.000 0.913 35 L HN 0.377 nan 8.230 nan 0.000 0.440 36 E N -0.710 119.418 120.200 -0.120 0.000 2.201 36 E HA 0.058 4.408 4.350 0.000 0.000 0.193 36 E C 0.278 176.876 176.600 -0.003 0.000 0.957 36 E CA 0.246 56.616 56.400 -0.051 0.000 0.858 36 E CB 0.315 29.986 29.700 -0.048 0.000 0.816 36 E HN 0.370 nan 8.360 nan 0.000 0.475 37 N N 2.052 120.770 118.700 0.030 0.000 2.813 37 N HA 0.196 4.936 4.740 0.000 0.000 0.282 37 N C -2.672 172.926 175.510 0.147 0.000 1.748 37 N CA -0.929 52.165 53.050 0.072 0.000 0.860 37 N CB 1.441 39.967 38.487 0.064 0.000 1.204 37 N HN 0.082 nan 8.380 nan 0.000 0.490 38 P HA 0.204 nan 4.420 nan 0.000 0.272 38 P C -2.423 174.974 177.300 0.162 0.000 1.230 38 P CA -0.756 62.456 63.100 0.186 0.000 0.788 38 P CB -0.070 31.703 31.700 0.123 0.000 0.949 39 P HA 0.012 nan 4.420 nan 0.000 0.272 39 P C 0.237 177.567 177.300 0.051 0.000 1.230 39 P CA 0.036 63.195 63.100 0.099 0.000 0.788 39 P CB 0.263 31.943 31.700 -0.033 0.000 0.949 40 S N 1.175 116.903 115.700 0.047 0.000 2.596 40 S HA 0.107 4.577 4.470 0.000 0.000 0.260 40 S C 1.465 176.070 174.600 0.007 0.000 1.336 40 S CA -0.383 57.832 58.200 0.025 0.000 0.993 40 S CB 0.634 63.849 63.200 0.025 0.000 0.923 40 S HN 0.518 nan 8.310 nan 0.000 0.567 41 R N 0.390 120.890 120.500 0.000 0.000 2.080 41 R HA -0.148 4.192 4.340 0.000 0.000 0.236 41 R C 1.385 177.680 176.300 -0.009 0.000 1.137 41 R CA 2.173 58.268 56.100 -0.008 0.000 0.943 41 R CB -0.687 29.606 30.300 -0.011 0.000 0.846 41 R HN 0.770 nan 8.270 nan 0.000 0.431 42 D N 0.294 120.693 120.400 -0.002 0.000 2.104 42 D HA -0.176 4.464 4.640 0.000 0.000 0.194 42 D C 1.790 178.089 176.300 -0.001 0.000 0.994 42 D CA 1.602 55.601 54.000 -0.001 0.000 0.830 42 D CB -0.187 40.616 40.800 0.005 0.000 0.959 42 D HN 0.454 nan 8.370 nan 0.000 0.452 43 E N -0.119 120.085 120.200 0.006 0.000 2.110 43 E HA -0.145 4.205 4.350 0.000 0.000 0.193 43 E C 2.085 178.667 176.600 -0.029 0.000 0.988 43 E CA 0.320 56.724 56.400 0.008 0.000 0.804 43 E CB -0.070 29.653 29.700 0.039 0.000 0.745 43 E HN 0.138 nan 8.360 nan 0.000 0.458 44 L N 0.840 122.037 121.223 -0.043 0.000 2.056 44 L HA -0.121 4.219 4.340 0.000 0.000 0.207 44 L C 2.205 179.041 176.870 -0.056 0.000 1.078 44 L CA 1.241 56.034 54.840 -0.078 0.000 0.749 44 L CB -0.223 41.796 42.059 -0.066 0.000 0.901 44 L HN -0.071 nan 8.230 nan 0.000 0.433 45 V N 0.167 120.062 119.914 -0.032 0.000 2.392 45 V HA -0.337 3.783 4.120 0.000 0.000 0.249 45 V C 2.675 178.756 176.094 -0.022 0.000 1.059 45 V CA 2.215 64.501 62.300 -0.023 0.000 1.051 45 V CB -0.816 30.999 31.823 -0.014 0.000 0.658 45 V HN 0.548 nan 8.190 nan 0.000 0.455 46 K N -0.095 120.294 120.400 -0.019 0.000 2.057 46 K HA -0.126 4.195 4.320 0.000 0.000 0.206 46 K C 2.178 178.766 176.600 -0.020 0.000 1.050 46 K CA 1.379 57.659 56.287 -0.012 0.000 0.935 46 K CB -0.190 32.310 32.500 -0.001 0.000 0.715 46 K HN 0.396 nan 8.250 nan 0.000 0.439 47 L N 0.974 122.173 121.223 -0.040 0.000 2.012 47 L HA -0.234 4.107 4.340 0.000 0.000 0.210 47 L C 2.488 179.326 176.870 -0.054 0.000 1.073 47 L CA 1.372 56.176 54.840 -0.059 0.000 0.748 47 L CB -0.451 41.526 42.059 -0.137 0.000 0.891 47 L HN 0.224 nan 8.230 nan 0.000 0.431 48 I N -0.207 120.330 120.570 -0.055 0.000 2.179 48 I HA -0.303 3.867 4.170 0.000 0.000 0.242 48 I C 2.805 178.907 176.117 -0.025 0.000 1.088 48 I CA 1.265 62.541 61.300 -0.041 0.000 1.357 48 I CB -0.485 37.495 38.000 -0.035 0.000 1.051 48 I HN 0.220 nan 8.210 nan 0.000 0.409 49 A N 0.329 123.137 122.820 -0.019 0.000 1.933 49 A HA -0.234 4.086 4.320 0.000 0.000 0.218 49 A C 1.907 179.485 177.584 -0.010 0.000 1.175 49 A CA 2.062 54.093 52.037 -0.011 0.000 0.628 49 A CB -0.552 18.443 19.000 -0.007 0.000 0.814 49 A HN 0.351 nan 8.150 nan 0.000 0.444 50 D N -0.705 119.688 120.400 -0.011 0.000 2.224 50 D HA -0.052 4.588 4.640 0.000 0.000 0.205 50 D C 1.811 178.105 176.300 -0.009 0.000 0.965 50 D CA 0.908 54.904 54.000 -0.007 0.000 0.852 50 D CB -0.270 40.529 40.800 -0.002 0.000 0.947 50 D HN 0.468 nan 8.370 nan 0.000 0.494 51 M N -0.572 119.018 119.600 -0.016 0.000 2.492 51 M HA 0.056 4.536 4.480 0.000 0.000 0.262 51 M C 1.002 177.294 176.300 -0.013 0.000 1.090 51 M CA 0.601 55.891 55.300 -0.017 0.000 1.110 51 M CB 0.202 32.785 32.600 -0.028 0.000 1.407 51 M HN 0.045 nan 8.290 nan 0.000 0.470 52 G N 2.997 111.791 108.800 -0.011 0.000 2.356 52 G HA2 -0.250 3.710 3.960 0.000 0.000 0.296 52 G HA3 -0.250 3.710 3.960 0.000 0.000 0.296 52 G C 0.006 174.902 174.900 -0.007 0.000 1.022 52 G CA 0.713 45.809 45.100 -0.007 0.000 0.961 52 G HN 0.650 nan 8.290 nan 0.000 0.510 53 I N -3.043 117.522 120.570 -0.009 0.000 3.170 53 I HA 0.880 5.050 4.170 0.000 0.000 0.312 53 I C 0.609 176.725 176.117 -0.002 0.000 1.085 53 I CA -0.785 60.511 61.300 -0.006 0.000 0.999 53 I CB 1.902 39.895 38.000 -0.011 0.000 1.233 53 I HN 0.270 nan 8.210 nan 0.000 0.467 54 S N 1.517 117.219 115.700 0.004 0.000 2.614 54 S HA 0.257 4.727 4.470 0.000 0.000 0.265 54 S C 1.015 175.623 174.600 0.013 0.000 1.303 54 S CA -0.613 57.594 58.200 0.012 0.000 1.000 54 S CB 1.614 64.826 63.200 0.020 0.000 0.935 54 S HN 0.549 nan 8.310 nan 0.000 0.551 55 V N 1.793 121.719 119.914 0.019 0.000 2.332 55 V HA -0.196 3.924 4.120 0.000 0.000 0.248 55 V C 2.870 178.984 176.094 0.034 0.000 1.055 55 V CA 2.415 64.728 62.300 0.022 0.000 1.038 55 V CB -1.156 30.687 31.823 0.033 0.000 0.651 55 V HN 0.984 nan 8.190 nan 0.000 0.450 56 R N 0.395 120.924 120.500 0.048 0.000 2.115 56 R HA -0.110 4.230 4.340 0.000 0.000 0.230 56 R C 2.183 178.514 176.300 0.051 0.000 1.111 56 R CA 1.421 57.561 56.100 0.066 0.000 0.976 56 R CB -0.393 29.955 30.300 0.080 0.000 0.870 56 R HN 0.483 nan 8.270 nan 0.000 0.445 57 A N 0.792 123.629 122.820 0.030 0.000 2.070 57 A HA -0.117 4.203 4.320 0.000 0.000 0.220 57 A C 1.887 179.469 177.584 -0.003 0.000 1.159 57 A CA 0.833 52.878 52.037 0.013 0.000 0.656 57 A CB -0.313 18.690 19.000 0.005 0.000 0.800 57 A HN 0.378 nan 8.150 nan 0.000 0.453 58 L N -0.507 120.713 121.223 -0.005 0.000 2.395 58 L HA 0.250 4.590 4.340 0.000 0.000 0.218 58 L C 0.625 177.484 176.870 -0.018 0.000 1.130 58 L CA 0.527 55.351 54.840 -0.027 0.000 0.826 58 L CB -0.434 41.601 42.059 -0.040 0.000 0.941 58 L HN 0.318 nan 8.230 nan 0.000 0.451 59 L N 1.286 122.520 121.223 0.019 0.000 2.462 59 L HA 0.070 4.410 4.340 0.000 0.000 0.272 59 L C 0.708 177.549 176.870 -0.048 0.000 1.166 59 L CA 0.144 55.010 54.840 0.044 0.000 0.880 59 L CB 0.169 42.329 42.059 0.168 0.000 1.142 59 L HN 0.156 nan 8.230 nan 0.000 0.473 60 R N 4.372 124.828 120.500 -0.075 0.000 2.298 60 R HA 0.214 4.554 4.340 0.000 0.000 0.310 60 R C -0.388 175.660 176.300 -0.419 0.000 1.068 60 R CA -0.463 55.538 56.100 -0.165 0.000 0.957 60 R CB 0.611 30.868 30.300 -0.072 0.000 1.003 60 R HN 0.524 nan 8.270 nan 0.000 0.454 61 K N 2.788 122.839 120.400 -0.582 0.000 2.102 61 K HA 0.149 4.469 4.320 0.000 0.000 0.244 61 K C 0.043 176.356 176.600 -0.478 0.000 1.021 61 K CA -0.666 55.010 56.287 -1.019 0.000 0.913 61 K CB 0.517 32.566 32.500 -0.751 0.000 1.062 61 K HN 0.733 nan 8.250 nan 0.000 0.485 62 N N -0.989 117.517 118.700 -0.323 0.000 2.815 62 N HA -0.146 4.594 4.740 0.000 0.000 0.249 62 N C -0.951 174.518 175.510 -0.068 0.000 1.114 62 N CA 1.005 53.986 53.050 -0.115 0.000 0.717 62 N CB -1.460 36.963 38.487 -0.106 0.000 1.074 62 N HN 0.422 nan 8.380 nan 0.000 0.555 63 V N -3.605 116.284 119.914 -0.041 0.000 2.914 63 V HA 0.409 4.530 4.120 0.000 0.000 0.314 63 V C 1.479 177.587 176.094 0.023 0.000 1.084 63 V CA -0.679 61.618 62.300 -0.005 0.000 0.963 63 V CB 2.319 34.143 31.823 0.002 0.000 1.025 63 V HN 0.133 nan 8.190 nan 0.000 0.432 64 E N 2.417 122.622 120.200 0.008 0.000 2.049 64 E HA -0.146 4.204 4.350 0.000 0.000 0.198 64 E C -0.670 175.905 176.600 -0.043 0.000 1.007 64 E CA 2.535 58.930 56.400 -0.008 0.000 0.809 64 E CB -0.667 29.029 29.700 -0.007 0.000 0.749 64 E HN 0.817 nan 8.360 nan 0.000 0.450 65 P HA -0.178 nan 4.420 nan 0.000 0.218 65 P C 1.102 178.269 177.300 -0.221 0.000 1.149 65 P CA 1.214 64.175 63.100 -0.231 0.000 0.817 65 P CB -0.273 31.220 31.700 -0.345 0.000 0.785 66 Y N 1.720 121.888 120.300 -0.221 0.000 2.181 66 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 66 Y C 2.337 178.123 175.900 -0.191 0.000 1.146 66 Y CA 1.853 59.819 58.100 -0.224 0.000 1.164 66 Y CB -0.583 37.791 38.460 -0.143 0.000 0.982 66 Y HN -0.050 nan 8.280 nan 0.000 0.515 67 E N -0.292 119.953 120.200 0.075 0.000 2.017 67 E HA -0.265 4.085 4.350 0.000 0.000 0.193 67 E C 2.176 178.725 176.600 -0.085 0.000 0.997 67 E CA 1.796 58.207 56.400 0.018 0.000 0.804 67 E CB -0.226 29.498 29.700 0.040 0.000 0.757 67 E HN 0.601 nan 8.360 nan 0.000 0.448 68 Q N -0.039 119.695 119.800 -0.109 0.000 2.245 68 Q HA 0.016 4.356 4.340 0.000 0.000 0.201 68 Q C 1.847 177.748 176.000 -0.164 0.000 0.955 68 Q CA 0.523 56.259 55.803 -0.111 0.000 0.870 68 Q CB 0.225 28.907 28.738 -0.094 0.000 0.945 68 Q HN 0.274 nan 8.270 nan 0.000 0.461 69 L N -0.506 120.546 121.223 -0.286 0.000 2.591 69 L HA 0.171 4.511 4.340 0.000 0.000 0.228 69 L C 1.007 177.686 176.870 -0.318 0.000 1.133 69 L CA 0.263 54.876 54.840 -0.378 0.000 0.880 69 L CB -0.063 41.549 42.059 -0.745 0.000 1.033 69 L HN 0.320 nan 8.230 nan 0.000 0.450 70 G N 0.334 108.983 108.800 -0.253 0.000 2.160 70 G HA2 -0.294 3.666 3.960 0.000 0.000 0.251 70 G HA3 -0.294 3.666 3.960 0.000 0.000 0.251 70 G C 0.767 175.530 174.900 -0.228 0.000 1.008 70 G CA 0.329 45.343 45.100 -0.143 0.000 0.724 70 G HN 0.375 nan 8.290 nan 0.000 0.514 71 L N -0.542 120.270 121.223 -0.685 0.000 2.465 71 L HA 0.110 4.450 4.340 0.000 0.000 0.224 71 L C 3.022 179.504 176.870 -0.647 0.000 1.145 71 L CA 1.028 55.333 54.840 -0.891 0.000 0.834 71 L CB -0.540 40.795 42.059 -1.207 0.000 0.944 71 L HN 0.418 nan 8.230 nan 0.000 0.451 72 A N 0.188 122.660 122.820 -0.579 0.000 2.024 72 A HA -0.133 4.187 4.320 0.000 0.000 0.220 72 A C 0.996 178.589 177.584 0.014 0.000 1.164 72 A CA 0.877 52.840 52.037 -0.124 0.000 0.643 72 A CB -0.334 18.686 19.000 0.033 0.000 0.806 72 A HN 0.453 nan 8.150 nan 0.000 0.451 73 E N 0.175 120.407 120.200 0.053 0.000 2.343 73 E HA 0.238 4.588 4.350 0.000 0.000 0.269 73 E C -0.888 175.796 176.600 0.139 0.000 1.047 73 E CA -0.502 55.949 56.400 0.085 0.000 0.874 73 E CB 0.658 30.390 29.700 0.053 0.000 1.033 73 E HN 0.153 nan 8.360 nan 0.000 0.409 74 D N 2.162 122.599 120.400 0.061 0.000 2.688 74 D HA 0.040 4.680 4.640 0.000 0.000 0.228 74 D C -0.497 175.773 176.300 -0.049 0.000 1.116 74 D CA 0.162 54.195 54.000 0.055 0.000 1.023 74 D CB -0.190 40.631 40.800 0.035 0.000 1.100 74 D HN 0.282 nan 8.370 nan 0.000 0.487 75 K N 1.277 121.559 120.400 -0.197 0.000 2.619 75 K HA 0.186 4.506 4.320 0.000 0.000 0.201 75 K C -0.728 175.413 176.600 -0.765 0.000 1.090 75 K CA -0.367 55.627 56.287 -0.488 0.000 1.063 75 K CB 0.644 32.781 32.500 -0.605 0.000 0.810 75 K HN 0.094 nan 8.250 nan 0.000 0.506 76 F N 1.079 121.048 119.950 0.032 0.000 2.529 76 F HA 0.218 4.745 4.527 0.000 0.000 0.320 76 F C 0.910 176.739 175.800 0.049 0.000 1.118 76 F CA -1.164 56.875 58.000 0.065 0.000 0.915 76 F CB 1.595 40.662 39.000 0.112 0.000 1.161 76 F HN -0.115 nan 8.300 nan 0.000 0.445 77 T N -2.028 112.640 114.554 0.191 0.000 2.813 77 T HA 0.097 4.447 4.350 0.000 0.000 0.297 77 T C 0.771 175.546 174.700 0.126 0.000 1.036 77 T CA -0.578 61.592 62.100 0.117 0.000 1.044 77 T CB 0.850 69.757 68.868 0.066 0.000 0.993 77 T HN 0.501 nan 8.240 nan 0.000 0.535 78 D N 0.393 120.842 120.400 0.082 0.000 2.133 78 D HA -0.123 4.517 4.640 0.000 0.000 0.195 78 D C 1.768 178.099 176.300 0.052 0.000 0.997 78 D CA 1.355 55.395 54.000 0.067 0.000 0.840 78 D CB -0.245 40.580 40.800 0.042 0.000 0.947 78 D HN 0.641 nan 8.370 nan 0.000 0.452 79 D N 0.191 120.611 120.400 0.032 0.000 2.178 79 D HA -0.105 4.535 4.640 0.000 0.000 0.202 79 D C 2.014 178.302 176.300 -0.019 0.000 0.974 79 D CA 0.582 54.585 54.000 0.004 0.000 0.841 79 D CB 0.039 40.835 40.800 -0.006 0.000 0.953 79 D HN 0.379 nan 8.370 nan 0.000 0.478 80 Q N 0.252 120.056 119.800 0.006 0.000 2.084 80 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 80 Q C 2.541 178.511 176.000 -0.049 0.000 0.978 80 Q CA 0.724 56.488 55.803 -0.066 0.000 0.844 80 Q CB 0.019 28.829 28.738 0.120 0.000 0.898 80 Q HN 0.314 nan 8.270 nan 0.000 0.426 81 L N 0.132 121.431 121.223 0.126 0.000 2.046 81 L HA -0.192 4.148 4.340 0.000 0.000 0.208 81 L C 2.287 179.222 176.870 0.109 0.000 1.077 81 L CA 0.895 55.840 54.840 0.175 0.000 0.747 81 L CB -0.438 41.698 42.059 0.128 0.000 0.896 81 L HN 0.258 nan 8.230 nan 0.000 0.432 82 I N -0.020 120.576 120.570 0.044 0.000 2.163 82 I HA -0.329 3.841 4.170 0.000 0.000 0.243 82 I C 2.158 178.277 176.117 0.004 0.000 1.085 82 I CA 1.382 62.694 61.300 0.020 0.000 1.347 82 I CB -0.384 37.616 38.000 -0.000 0.000 1.044 82 I HN 0.290 nan 8.210 nan 0.000 0.408 83 D N 0.325 120.688 120.400 -0.063 0.000 2.178 83 D HA -0.150 4.490 4.640 0.000 0.000 0.202 83 D C 2.107 178.363 176.300 -0.074 0.000 0.974 83 D CA 1.341 55.273 54.000 -0.113 0.000 0.841 83 D CB -0.141 40.535 40.800 -0.207 0.000 0.953 83 D HN 0.233 nan 8.370 nan 0.000 0.478 84 F N 0.835 120.815 119.950 0.049 0.000 2.134 84 F HA -0.052 4.475 4.527 0.000 0.000 0.299 84 F C 2.591 178.483 175.800 0.153 0.000 1.097 84 F CA 0.721 58.797 58.000 0.127 0.000 1.264 84 F CB -0.612 38.394 39.000 0.011 0.000 1.001 84 F HN -0.111 nan 8.300 nan 0.000 0.479 85 M N -0.580 119.171 119.600 0.252 0.000 2.108 85 M HA -0.241 4.239 4.480 0.000 0.000 0.261 85 M C 2.201 178.570 176.300 0.116 0.000 1.066 85 M CA 1.706 57.105 55.300 0.165 0.000 1.107 85 M CB -0.663 31.991 32.600 0.089 0.000 1.356 85 M HN 0.155 nan 8.290 nan 0.000 0.406 86 L N -0.642 120.619 121.223 0.064 0.000 2.141 86 L HA -0.198 4.142 4.340 0.000 0.000 0.209 86 L C 2.498 179.354 176.870 -0.023 0.000 1.094 86 L CA 0.812 55.665 54.840 0.021 0.000 0.763 86 L CB -0.588 41.468 42.059 -0.005 0.000 0.908 86 L HN 0.322 nan 8.230 nan 0.000 0.437 87 Q N -0.866 118.897 119.800 -0.062 0.000 2.389 87 Q HA 0.051 4.391 4.340 0.000 0.000 0.204 87 Q C 0.147 175.783 176.000 -0.608 0.000 0.944 87 Q CA 0.828 56.455 55.803 -0.294 0.000 0.908 87 Q CB 0.336 28.884 28.738 -0.317 0.000 1.002 87 Q HN 0.582 nan 8.270 nan 0.000 0.493 88 H N -0.810 118.317 119.070 0.095 0.000 2.488 88 H HA 0.216 4.772 4.556 0.000 0.000 0.237 88 H C -1.936 173.444 175.328 0.087 0.000 1.395 88 H CA -1.700 54.396 56.048 0.081 0.000 1.491 88 H CB 1.284 31.093 29.762 0.079 0.000 1.567 88 H HN -0.051 nan 8.280 nan 0.000 0.508 89 P HA -0.114 nan 4.420 nan 0.000 0.221 89 P C 1.655 179.099 177.300 0.240 0.000 1.145 89 P CA 0.745 63.951 63.100 0.177 0.000 0.795 89 P CB 0.410 32.191 31.700 0.135 0.000 0.775 90 I N -1.058 119.616 120.570 0.174 0.000 2.850 90 I HA -0.164 4.006 4.170 0.000 0.000 0.266 90 I C 1.525 177.739 176.117 0.162 0.000 1.257 90 I CA 0.839 62.241 61.300 0.171 0.000 1.465 90 I CB -0.118 37.937 38.000 0.091 0.000 1.091 90 I HN -0.095 nan 8.210 nan 0.000 0.467 91 L N 0.597 121.913 121.223 0.155 0.000 2.376 91 L HA -0.006 4.334 4.340 0.000 0.000 0.219 91 L C 0.800 177.720 176.870 0.083 0.000 1.133 91 L CA 0.390 55.300 54.840 0.117 0.000 0.816 91 L CB -0.218 41.924 42.059 0.137 0.000 0.933 91 L HN 0.120 nan 8.230 nan 0.000 0.449 92 I N 0.729 121.358 120.570 0.098 0.000 2.379 92 I HA 0.010 4.180 4.170 0.000 0.000 0.290 92 I C 0.567 176.620 176.117 -0.107 0.000 1.063 92 I CA -0.213 61.068 61.300 -0.031 0.000 1.351 92 I CB 0.267 38.211 38.000 -0.093 0.000 1.410 92 I HN 0.111 nan 8.210 nan 0.000 0.505 93 N N 6.911 125.548 118.700 -0.106 0.000 2.326 93 N HA 0.279 5.019 4.740 0.000 0.000 0.239 93 N C -0.424 174.978 175.510 -0.180 0.000 1.301 93 N CA -0.002 52.988 53.050 -0.101 0.000 0.909 93 N CB 0.689 39.132 38.487 -0.073 0.000 1.156 93 N HN 0.560 nan 8.380 nan 0.000 0.462 94 R N 0.191 120.627 120.500 -0.106 0.000 2.739 94 R HA 0.558 4.898 4.340 0.000 0.000 0.271 94 R C -3.269 173.027 176.300 -0.007 0.000 1.010 94 R CA -1.539 54.498 56.100 -0.105 0.000 0.897 94 R CB 0.871 31.146 30.300 -0.042 0.000 1.236 94 R HN 0.331 nan 8.270 nan 0.000 0.466 95 P HA 0.415 nan 4.420 nan 0.000 0.286 95 P C -0.309 177.000 177.300 0.015 0.000 1.261 95 P CA -0.594 62.535 63.100 0.049 0.000 0.821 95 P CB 1.168 32.939 31.700 0.119 0.000 1.013 96 I N 2.054 122.639 120.570 0.026 0.000 2.365 96 I HA 0.278 4.448 4.170 0.000 0.000 0.291 96 I C 0.110 176.321 176.117 0.157 0.000 1.004 96 I CA -0.761 60.567 61.300 0.047 0.000 1.311 96 I CB 1.395 39.358 38.000 -0.062 0.000 1.401 96 I HN 0.009 nan 8.210 nan 0.000 0.491 97 V N 6.971 126.940 119.914 0.091 0.000 2.540 97 V HA 0.410 4.530 4.120 0.000 0.000 0.302 97 V C -0.237 175.899 176.094 0.070 0.000 1.035 97 V CA -0.702 61.645 62.300 0.078 0.000 0.873 97 V CB 2.165 34.002 31.823 0.024 0.000 0.992 97 V HN 0.376 nan 8.190 nan 0.000 0.428 98 V N 4.016 123.974 119.914 0.073 0.000 2.417 98 V HA 0.737 4.857 4.120 0.000 0.000 0.291 98 V C 0.282 176.388 176.094 0.021 0.000 1.024 98 V CA -0.223 62.111 62.300 0.055 0.000 0.861 98 V CB 1.759 33.633 31.823 0.085 0.000 0.985 98 V HN 1.067 nan 8.190 nan 0.000 0.436 99 T N 2.123 116.684 114.554 0.011 0.000 2.888 99 T HA 0.539 4.890 4.350 0.000 0.000 0.288 99 T C -2.313 172.388 174.700 0.001 0.000 1.063 99 T CA -2.094 60.006 62.100 -0.001 0.000 1.010 99 T CB 2.214 71.077 68.868 -0.009 0.000 1.214 99 T HN 0.316 nan 8.240 nan 0.000 0.533 100 P HA 0.099 nan 4.420 nan 0.000 0.223 100 P C 1.198 178.497 177.300 -0.001 0.000 1.144 100 P CA 0.775 63.874 63.100 -0.001 0.000 0.783 100 P CB -0.023 31.675 31.700 -0.003 0.000 0.771 101 L N -3.151 118.070 121.223 -0.003 0.000 2.529 101 L HA 0.318 4.658 4.340 0.000 0.000 0.223 101 L C 1.255 178.124 176.870 -0.002 0.000 1.113 101 L CA 0.276 55.114 54.840 -0.004 0.000 0.861 101 L CB -0.212 41.843 42.059 -0.007 0.000 1.012 101 L HN 0.097 nan 8.230 nan 0.000 0.461 102 G N -1.088 107.712 108.800 0.001 0.000 2.345 102 G HA2 0.139 4.099 3.960 0.000 0.000 0.285 102 G HA3 0.139 4.099 3.960 0.000 0.000 0.285 102 G C -1.272 173.632 174.900 0.007 0.000 1.297 102 G CA -0.623 44.478 45.100 0.003 0.000 0.875 102 G HN -0.235 nan 8.290 nan 0.000 0.506 103 T N 1.156 115.713 114.554 0.006 0.000 2.881 103 T HA 0.793 5.143 4.350 0.000 0.000 0.290 103 T C -0.555 174.146 174.700 0.001 0.000 1.000 103 T CA -0.685 61.421 62.100 0.011 0.000 0.978 103 T CB 1.707 70.583 68.868 0.013 0.000 0.997 103 T HN 0.592 nan 8.240 nan 0.000 0.443 104 R N 1.633 122.135 120.500 0.002 0.000 2.771 104 R HA 0.451 4.791 4.340 0.000 0.000 0.274 104 R C -1.288 175.006 176.300 -0.011 0.000 0.987 104 R CA -1.087 55.008 56.100 -0.008 0.000 0.908 104 R CB 2.099 32.394 30.300 -0.009 0.000 1.213 104 R HN 0.493 nan 8.270 nan 0.000 0.468 105 L N 1.969 123.179 121.223 -0.022 0.000 2.342 105 L HA 0.229 4.570 4.340 0.000 0.000 0.285 105 L C -0.492 176.367 176.870 -0.018 0.000 1.095 105 L CA -0.160 54.662 54.840 -0.029 0.000 0.843 105 L CB 0.172 42.207 42.059 -0.041 0.000 1.201 105 L HN 0.599 nan 8.230 nan 0.000 0.445 106 C N 6.248 125.542 119.300 -0.010 0.000 2.484 106 C HA 0.390 4.850 4.460 0.000 0.000 0.494 106 C C 0.601 175.590 174.990 -0.003 0.000 1.052 106 C CA -0.563 58.450 59.018 -0.007 0.000 1.307 106 C CB -1.896 25.841 27.740 -0.006 0.000 1.464 106 C HN 0.669 nan 8.230 nan 0.000 0.564 107 R N 2.742 123.238 120.500 -0.007 0.000 2.422 107 R HA 0.393 4.733 4.340 0.000 0.000 0.307 107 R C -2.372 173.926 176.300 -0.003 0.000 1.004 107 R CA -0.834 55.264 56.100 -0.003 0.000 0.882 107 R CB 1.704 31.998 30.300 -0.010 0.000 1.164 107 R HN 0.446 nan 8.270 nan 0.000 0.489 108 P HA 0.055 nan 4.420 nan 0.000 0.274 108 P C 0.584 177.888 177.300 0.007 0.000 1.256 108 P CA -0.423 62.682 63.100 0.009 0.000 0.795 108 P CB 0.948 32.656 31.700 0.014 0.000 1.038 109 S N -0.080 115.630 115.700 0.016 0.000 2.400 109 S HA -0.202 4.268 4.470 0.000 0.000 0.232 109 S C 1.428 176.010 174.600 -0.029 0.000 1.025 109 S CA 1.211 59.413 58.200 0.003 0.000 0.993 109 S CB -0.945 62.271 63.200 0.027 0.000 0.808 109 S HN 0.693 nan 8.310 nan 0.000 0.478 110 E N 1.728 121.917 120.200 -0.018 0.000 2.472 110 E HA -0.027 4.323 4.350 0.000 0.000 0.200 110 E C 1.784 178.361 176.600 -0.038 0.000 1.046 110 E CA 0.657 57.032 56.400 -0.042 0.000 0.871 110 E CB -0.849 28.843 29.700 -0.012 0.000 0.806 110 E HN 0.478 nan 8.360 nan 0.000 0.533 111 V N 1.545 121.444 119.914 -0.026 0.000 2.439 111 V HA -0.258 3.862 4.120 0.000 0.000 0.253 111 V C 2.496 178.570 176.094 -0.033 0.000 1.074 111 V CA 1.674 63.960 62.300 -0.023 0.000 1.076 111 V CB -0.645 31.169 31.823 -0.016 0.000 0.664 111 V HN 0.253 nan 8.190 nan 0.000 0.461 112 V N -0.235 119.651 119.914 -0.047 0.000 2.688 112 V HA -0.222 3.898 4.120 0.000 0.000 0.256 112 V C 2.100 178.157 176.094 -0.062 0.000 1.084 112 V CA 1.840 64.107 62.300 -0.055 0.000 1.103 112 V CB -0.275 31.504 31.823 -0.074 0.000 0.688 112 V HN 0.559 nan 8.190 nan 0.000 0.480 113 L N -0.295 120.887 121.223 -0.068 0.000 2.265 113 L HA -0.155 4.185 4.340 0.000 0.000 0.215 113 L C 2.189 179.035 176.870 -0.040 0.000 1.117 113 L CA 1.492 56.295 54.840 -0.062 0.000 0.782 113 L CB -0.723 41.302 42.059 -0.057 0.000 0.914 113 L HN 0.339 nan 8.230 nan 0.000 0.441 114 D N 0.562 120.943 120.400 -0.032 0.000 2.144 114 D HA -0.142 4.498 4.640 0.000 0.000 0.199 114 D C 1.949 178.237 176.300 -0.021 0.000 0.984 114 D CA 1.420 55.407 54.000 -0.022 0.000 0.834 114 D CB 0.030 40.820 40.800 -0.017 0.000 0.955 114 D HN 0.555 nan 8.370 nan 0.000 0.465 115 I N -2.557 117.999 120.570 -0.024 0.000 4.018 115 I HA 0.188 4.358 4.170 0.000 0.000 0.337 115 I C 0.100 176.203 176.117 -0.023 0.000 1.327 115 I CA -0.244 61.044 61.300 -0.019 0.000 1.100 115 I CB 0.044 38.036 38.000 -0.014 0.000 1.025 115 I HN -0.242 nan 8.210 nan 0.000 0.396 116 L N 1.949 123.152 121.223 -0.032 0.000 2.360 116 L HA 0.206 4.546 4.340 0.000 0.000 0.276 116 L C 1.242 178.096 176.870 -0.026 0.000 1.121 116 L CA 0.207 55.026 54.840 -0.035 0.000 0.845 116 L CB 1.255 43.284 42.059 -0.050 0.000 1.143 116 L HN 0.242 nan 8.230 nan 0.000 0.452 117 Q N 1.034 120.821 119.800 -0.022 0.000 2.083 117 Q HA -0.048 4.293 4.340 0.000 0.000 0.198 117 Q C -0.321 175.670 176.000 -0.016 0.000 0.969 117 Q CA 0.856 56.650 55.803 -0.016 0.000 0.838 117 Q CB 0.309 29.039 28.738 -0.013 0.000 0.900 117 Q HN 0.629 nan 8.270 nan 0.000 0.436 118 D N 0.043 120.432 120.400 -0.018 0.000 2.163 118 D HA 0.365 5.005 4.640 0.000 0.000 0.248 118 D C -0.679 175.610 176.300 -0.018 0.000 1.035 118 D CA -0.206 53.785 54.000 -0.015 0.000 0.872 118 D CB 1.269 42.061 40.800 -0.013 0.000 1.183 118 D HN 0.119 nan 8.370 nan 0.000 0.445 119 A N 2.289 125.101 122.820 -0.013 0.000 2.520 119 A HA 0.012 4.332 4.320 0.000 0.000 0.235 119 A C 0.669 178.246 177.584 -0.011 0.000 1.065 119 A CA -0.266 51.764 52.037 -0.012 0.000 0.764 119 A CB 0.119 19.117 19.000 -0.004 0.000 1.002 119 A HN 0.394 nan 8.150 nan 0.000 0.502 120 Q N 0.787 120.579 119.800 -0.013 0.000 2.326 120 Q HA -0.046 4.294 4.340 0.000 0.000 0.314 120 Q C 0.485 176.496 176.000 0.019 0.000 1.091 120 Q CA 0.742 56.545 55.803 -0.000 0.000 0.974 120 Q CB 0.347 29.094 28.738 0.015 0.000 1.220 120 Q HN 0.737 nan 8.270 nan 0.000 0.398 121 K N 0.318 120.735 120.400 0.028 0.000 2.426 121 K HA 0.145 4.465 4.320 0.000 0.000 0.193 121 K C 0.700 177.321 176.600 0.034 0.000 1.028 121 K CA 0.534 56.837 56.287 0.026 0.000 1.047 121 K CB 0.557 33.071 32.500 0.023 0.000 0.821 121 K HN 0.726 nan 8.250 nan 0.000 0.513 122 G N -0.276 108.555 108.800 0.052 0.000 2.488 122 G HA2 0.501 4.461 3.960 0.000 0.000 0.301 122 G HA3 0.501 4.461 3.960 0.000 0.000 0.301 122 G C -1.595 173.353 174.900 0.079 0.000 1.339 122 G CA -0.611 44.520 45.100 0.052 0.000 0.803 122 G HN 0.063 nan 8.290 nan 0.000 0.482 123 A N -0.753 122.104 122.820 0.062 0.000 2.520 123 A HA 0.538 4.858 4.320 0.000 0.000 0.235 123 A C -0.807 176.852 177.584 0.126 0.000 1.065 123 A CA 0.407 52.489 52.037 0.075 0.000 0.764 123 A CB 0.085 19.104 19.000 0.031 0.000 1.002 123 A HN 1.528 nan 8.150 nan 0.000 0.502 124 F N 0.927 120.877 119.950 -0.000 0.000 2.539 124 F HA 0.545 5.072 4.527 0.000 0.000 0.318 124 F C -0.154 175.646 175.800 0.001 0.000 1.135 124 F CA -0.029 57.971 58.000 -0.000 0.000 0.915 124 F CB 2.211 41.211 39.000 -0.001 0.000 1.176 124 F HN 0.488 nan 8.300 nan 0.000 0.440 125 T N 5.810 119.998 114.554 -0.611 0.000 2.812 125 T HA 0.341 4.691 4.350 0.000 0.000 0.282 125 T C -0.410 173.934 174.700 -0.594 0.000 0.990 125 T CA -0.868 61.002 62.100 -0.383 0.000 0.960 125 T CB 1.418 70.150 68.868 -0.227 0.000 0.948 125 T HN 0.486 nan 8.240 nan 0.000 0.438 126 K N 1.710 122.000 120.400 -0.183 0.000 2.234 126 K HA 0.031 4.352 4.320 0.000 0.000 0.251 126 K C 1.660 178.202 176.600 -0.096 0.000 1.011 126 K CA -0.188 56.076 56.287 -0.038 0.000 0.889 126 K CB 0.607 33.167 32.500 0.100 0.000 1.011 126 K HN 0.788 nan 8.250 nan 0.000 0.505 127 E N 0.823 121.007 120.200 -0.027 0.000 2.268 127 E HA -0.191 4.159 4.350 0.000 0.000 0.195 127 E C 0.545 177.131 176.600 -0.022 0.000 0.995 127 E CA 1.382 57.762 56.400 -0.034 0.000 0.836 127 E CB -0.028 29.676 29.700 0.006 0.000 0.763 127 E HN 0.599 nan 8.360 nan 0.000 0.491 128 D N 0.017 120.413 120.400 -0.006 0.000 2.328 128 D HA 0.071 4.711 4.640 0.000 0.000 0.226 128 D C 1.288 177.579 176.300 -0.015 0.000 1.066 128 D CA 0.564 54.561 54.000 -0.006 0.000 0.861 128 D CB 0.440 41.243 40.800 0.006 0.000 0.912 128 D HN 0.356 nan 8.370 nan 0.000 0.521 129 G N 0.479 109.260 108.800 -0.032 0.000 2.176 129 G HA2 -0.284 3.676 3.960 0.000 0.000 0.232 129 G HA3 -0.284 3.676 3.960 0.000 0.000 0.232 129 G C -0.036 174.849 174.900 -0.026 0.000 0.986 129 G CA 0.021 45.098 45.100 -0.038 0.000 0.643 129 G HN 0.544 nan 8.290 nan 0.000 0.522 130 E N 1.408 121.603 120.200 -0.009 0.000 2.328 130 E HA 0.313 4.663 4.350 0.000 0.000 0.265 130 E C 0.372 176.982 176.600 0.017 0.000 1.057 130 E CA -0.166 56.241 56.400 0.011 0.000 0.916 130 E CB 0.215 29.933 29.700 0.031 0.000 0.993 130 E HN 0.366 nan 8.360 nan 0.000 0.446 131 K N 2.968 123.378 120.400 0.016 0.000 2.298 131 K HA 0.113 4.434 4.320 0.000 0.000 0.280 131 K C 0.399 177.041 176.600 0.069 0.000 1.032 131 K CA -0.519 55.783 56.287 0.025 0.000 0.958 131 K CB 1.583 34.092 32.500 0.015 0.000 0.978 131 K HN 0.355 nan 8.250 nan 0.000 0.472 132 V N 1.800 121.790 119.914 0.126 0.000 2.854 132 V HA 0.013 4.133 4.120 0.000 0.000 0.236 132 V C 0.114 176.275 176.094 0.112 0.000 1.157 132 V CA 0.197 62.586 62.300 0.149 0.000 1.187 132 V CB 1.121 33.104 31.823 0.267 0.000 0.949 132 V HN 0.655 nan 8.190 nan 0.000 0.488 133 V N -0.212 119.785 119.914 0.138 0.000 2.789 133 V HA 0.726 4.846 4.120 0.000 0.000 0.311 133 V C -0.981 175.159 176.094 0.077 0.000 1.073 133 V CA -0.954 61.399 62.300 0.088 0.000 0.921 133 V CB 1.805 33.675 31.823 0.078 0.000 1.009 133 V HN 0.461 nan 8.190 nan 0.000 0.426 134 D N 1.983 122.412 120.400 0.048 0.000 2.447 134 D HA 0.235 4.875 4.640 0.000 0.000 0.265 134 D C 0.831 177.151 176.300 0.035 0.000 1.250 134 D CA -0.294 53.727 54.000 0.035 0.000 1.046 134 D CB 0.639 41.453 40.800 0.023 0.000 1.095 134 D HN 0.478 nan 8.370 nan 0.000 0.555 135 E N -0.625 119.590 120.200 0.025 0.000 2.204 135 E HA -0.077 4.273 4.350 0.000 0.000 0.194 135 E C 1.817 178.429 176.600 0.021 0.000 0.989 135 E CA 1.105 57.519 56.400 0.023 0.000 0.824 135 E CB -0.477 29.232 29.700 0.015 0.000 0.756 135 E HN 0.597 nan 8.360 nan 0.000 0.477 136 A N -0.492 122.339 122.820 0.018 0.000 2.168 136 A HA 0.158 4.478 4.320 0.000 0.000 0.215 136 A C 1.732 179.326 177.584 0.016 0.000 1.152 136 A CA 1.419 53.465 52.037 0.015 0.000 0.716 136 A CB -0.140 18.867 19.000 0.012 0.000 0.794 136 A HN 0.304 nan 8.150 nan 0.000 0.465 137 G N -1.150 107.663 108.800 0.022 0.000 2.176 137 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 137 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 137 G C 0.226 175.137 174.900 0.019 0.000 0.986 137 G CA 0.334 45.447 45.100 0.022 0.000 0.643 137 G HN 0.660 nan 8.290 nan 0.000 0.522 138 K N 0.905 121.317 120.400 0.019 0.000 2.322 138 K HA 0.388 4.708 4.320 0.000 0.000 0.283 138 K C 0.623 177.236 176.600 0.022 0.000 1.042 138 K CA -0.802 55.495 56.287 0.017 0.000 0.958 138 K CB 0.300 32.809 32.500 0.014 0.000 0.984 138 K HN 0.016 nan 8.250 nan 0.000 0.473 139 R N 4.105 124.616 120.500 0.019 0.000 2.484 139 R HA 0.090 4.430 4.340 0.000 0.000 0.293 139 R C -0.053 176.260 176.300 0.023 0.000 1.023 139 R CA 0.273 56.386 56.100 0.022 0.000 1.037 139 R CB -0.279 30.029 30.300 0.014 0.000 0.951 139 R HN 0.559 nan 8.270 nan 0.000 0.418 140 L N 0.000 121.240 121.223 0.029 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.855 54.840 0.024 0.000 0.813 140 L CB 0.000 42.075 42.059 0.026 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502