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 2ftz_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHMKXEXV EERIREILRP GWDLLTEEAM LYSATVGGXR IRPLLVLTLG DATA SEQUENCE EDLGVEEEXL LDVAVAVELF HTASLIHDDL PPIDNADFRR GXPSCHRTYG DATA SEQUENCE EDIALLAGDG LFFLAFSQIS XIGNSXIFEE FSETAYXLLL GEAMDVEFER DATA SEQUENCE RXMEVSQEMV ERMYAFXTGA LFAFCFSAPF ILXGXDHTXM XLLGEXFGVA DATA SEQUENCE FQIYDDLXDI LGSFXXXXXX XXXXXEXVTL VXXVGIQXAR EMADXYYEEV DATA SEQUENCE LXGIESEGLF RTLFLLXELX QMVEER 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.096 175.328 -0.388 0.000 0.993 -3 H CA 0.000 55.758 56.048 -0.484 0.000 1.023 -3 H CB 0.000 29.554 29.762 -0.347 0.000 1.292 -2 H N 1.142 120.105 119.070 -0.179 0.000 2.260 -2 H HA -0.231 4.326 4.556 0.001 0.000 0.288 -2 H C 1.424 176.690 175.328 -0.104 0.000 1.094 -2 H CA 2.020 57.944 56.048 -0.206 0.000 1.197 -2 H CB -1.037 28.577 29.762 -0.247 0.000 1.346 -2 H HN 0.486 nan 8.280 nan 0.000 0.486 -1 H N 0.138 119.269 119.070 0.103 0.000 2.421 -1 H HA -0.089 4.468 4.556 0.001 0.000 0.298 -1 H C 2.840 178.162 175.328 -0.009 0.000 1.087 -1 H CA 1.448 57.542 56.048 0.077 0.000 1.330 -1 H CB -1.279 28.564 29.762 0.134 0.000 1.388 -1 H HN 0.864 nan 8.280 nan 0.000 0.526 0 H N -0.338 118.743 119.070 0.019 0.000 2.326 0 H HA -0.008 4.548 4.556 0.001 0.000 0.301 0 H C 2.695 177.984 175.328 -0.065 0.000 1.081 0 H CA 3.046 59.078 56.048 -0.026 0.000 1.334 0 H CB -1.043 28.685 29.762 -0.056 0.000 1.385 0 H HN 0.445 nan 8.280 nan 0.000 0.504 1 M N 1.790 121.286 119.600 -0.173 0.000 2.082 1 M HA 0.002 4.483 4.480 0.001 0.000 0.258 1 M C 1.848 178.117 176.300 -0.051 0.000 1.069 1 M CA 2.165 57.376 55.300 -0.149 0.000 1.102 1 M CB -1.035 31.422 32.600 -0.239 0.000 1.336 1 M HN 0.634 nan 8.290 nan 0.000 0.404 7 E N 1.178 121.390 120.200 0.020 0.000 2.058 7 E HA -0.285 4.066 4.350 0.001 0.000 0.194 7 E C 1.887 178.496 176.600 0.015 0.000 0.997 7 E CA 2.040 58.451 56.400 0.018 0.000 0.801 7 E CB 0.013 29.724 29.700 0.017 0.000 0.746 7 E HN 0.782 nan 8.360 nan 0.000 0.450 8 E N 0.495 120.703 120.200 0.013 0.000 2.077 8 E HA -0.219 4.132 4.350 0.001 0.000 0.193 8 E C 2.199 178.806 176.600 0.012 0.000 0.989 8 E CA 1.063 57.470 56.400 0.012 0.000 0.800 8 E CB 0.080 29.785 29.700 0.010 0.000 0.746 8 E HN -0.090 nan 8.360 nan 0.000 0.452 9 R N 0.825 121.333 120.500 0.013 0.000 2.075 9 R HA -0.047 4.293 4.340 0.001 0.000 0.232 9 R C 2.135 178.445 176.300 0.016 0.000 1.126 9 R CA 1.335 57.443 56.100 0.014 0.000 0.963 9 R CB -0.602 29.706 30.300 0.015 0.000 0.858 9 R HN 0.276 nan 8.270 nan 0.000 0.435 10 I N 0.215 120.795 120.570 0.017 0.000 2.163 10 I HA -0.306 3.865 4.170 0.001 0.000 0.243 10 I C 2.312 178.437 176.117 0.014 0.000 1.085 10 I CA 1.634 62.944 61.300 0.016 0.000 1.347 10 I CB -0.236 37.774 38.000 0.016 0.000 1.044 10 I HN 0.183 nan 8.210 nan 0.000 0.408 11 R N 0.310 120.818 120.500 0.013 0.000 2.096 11 R HA -0.216 4.125 4.340 0.001 0.000 0.235 11 R C 2.220 178.527 176.300 0.013 0.000 1.127 11 R CA 1.529 57.637 56.100 0.013 0.000 0.968 11 R CB -0.312 29.996 30.300 0.013 0.000 0.861 11 R HN 0.434 nan 8.270 nan 0.000 0.440 12 E N 1.046 121.254 120.200 0.012 0.000 2.051 12 E HA -0.196 4.155 4.350 0.001 0.000 0.192 12 E C 1.857 178.466 176.600 0.015 0.000 0.991 12 E CA 1.250 57.657 56.400 0.011 0.000 0.799 12 E CB -0.022 29.684 29.700 0.011 0.000 0.748 12 E HN 0.285 nan 8.360 nan 0.000 0.449 13 I N 0.744 121.326 120.570 0.020 0.000 2.286 13 I HA -0.242 3.929 4.170 0.001 0.000 0.248 13 I C 1.919 178.055 176.117 0.031 0.000 1.115 13 I CA 0.887 62.204 61.300 0.028 0.000 1.392 13 I CB -0.014 38.004 38.000 0.030 0.000 1.065 13 I HN 0.201 nan 8.210 nan 0.000 0.418 14 L N 0.381 121.618 121.223 0.023 0.000 2.628 14 L HA 0.130 4.471 4.340 0.001 0.000 0.229 14 L C 1.125 178.007 176.870 0.021 0.000 1.137 14 L CA -0.174 54.679 54.840 0.022 0.000 0.909 14 L CB -0.322 41.744 42.059 0.011 0.000 1.137 14 L HN 0.122 nan 8.230 nan 0.000 0.470 15 R N 2.523 123.033 120.500 0.016 0.000 2.446 15 R HA 0.121 4.461 4.340 0.001 0.000 0.314 15 R C -2.095 174.208 176.300 0.005 0.000 1.003 15 R CA -1.349 54.756 56.100 0.007 0.000 1.018 15 R CB 0.362 30.660 30.300 -0.003 0.000 0.945 15 R HN -0.086 nan 8.270 nan 0.000 0.419 16 P HA 0.030 nan 4.420 nan 0.000 0.267 16 P C 0.011 177.279 177.300 -0.054 0.000 1.200 16 P CA 0.120 63.226 63.100 0.010 0.000 0.772 16 P CB 1.112 32.823 31.700 0.019 0.000 0.855 17 G N -0.208 108.531 108.800 -0.102 0.000 2.945 17 G HA2 0.040 4.000 3.960 0.001 0.000 0.225 17 G HA3 0.040 4.000 3.960 0.001 0.000 0.225 17 G C -0.006 174.485 174.900 -0.683 0.000 1.046 17 G CA -0.142 44.711 45.100 -0.411 0.000 0.842 17 G HN 0.496 nan 8.290 nan 0.000 0.543 18 W N 0.352 121.655 121.300 0.004 0.000 2.684 18 W HA 0.358 5.018 4.660 0.000 0.000 0.381 18 W C 0.409 176.931 176.519 0.004 0.000 0.975 18 W CA -0.428 56.920 57.345 0.005 0.000 1.789 18 W CB 0.775 30.238 29.460 0.005 0.000 1.161 18 W HN 0.159 nan 8.180 nan 0.000 0.564 19 D N 1.216 121.688 120.400 0.121 0.000 2.772 19 D HA -0.194 4.446 4.640 0.001 0.000 0.233 19 D C -0.684 175.676 176.300 0.100 0.000 1.143 19 D CA 0.827 54.878 54.000 0.086 0.000 0.700 19 D CB -1.118 39.723 40.800 0.070 0.000 1.076 19 D HN 0.149 nan 8.370 nan 0.000 0.430 20 L N 0.453 121.745 121.223 0.114 0.000 2.309 20 L HA 0.351 4.691 4.340 0.001 0.000 0.282 20 L C 1.972 178.864 176.870 0.037 0.000 1.036 20 L CA -1.090 53.799 54.840 0.081 0.000 0.806 20 L CB 1.264 43.377 42.059 0.090 0.000 1.220 20 L HN -0.003 nan 8.230 nan 0.000 0.429 21 L N 1.359 122.598 121.223 0.027 0.000 2.127 21 L HA -0.202 4.138 4.340 0.001 0.000 0.211 21 L C 2.228 179.014 176.870 -0.140 0.000 1.089 21 L CA 1.382 56.221 54.840 -0.002 0.000 0.757 21 L CB -0.502 41.599 42.059 0.070 0.000 0.899 21 L HN 0.815 nan 8.230 nan 0.000 0.434 22 T N -0.769 113.733 114.554 -0.085 0.000 2.746 22 T HA -0.198 4.152 4.350 0.001 0.000 0.267 22 T C 1.707 176.334 174.700 -0.123 0.000 1.039 22 T CA 1.413 63.445 62.100 -0.113 0.000 1.142 22 T CB -0.146 68.695 68.868 -0.044 0.000 0.866 22 T HN 0.436 nan 8.240 nan 0.000 0.444 23 E N 0.764 120.933 120.200 -0.052 0.000 2.051 23 E HA -0.164 4.187 4.350 0.001 0.000 0.192 23 E C 2.334 178.892 176.600 -0.069 0.000 0.991 23 E CA 1.001 57.388 56.400 -0.022 0.000 0.799 23 E CB -0.128 29.602 29.700 0.051 0.000 0.748 23 E HN 0.576 nan 8.360 nan 0.000 0.449 24 E N 0.671 120.810 120.200 -0.101 0.000 2.085 24 E HA -0.228 4.123 4.350 0.001 0.000 0.194 24 E C 2.045 178.484 176.600 -0.268 0.000 0.994 24 E CA 1.035 57.371 56.400 -0.107 0.000 0.801 24 E CB -0.054 29.625 29.700 -0.035 0.000 0.743 24 E HN 0.221 nan 8.360 nan 0.000 0.453 25 A N 0.912 123.354 122.820 -0.629 0.000 1.902 25 A HA -0.185 4.136 4.320 0.001 0.000 0.217 25 A C 2.213 179.676 177.584 -0.201 0.000 1.181 25 A CA 1.655 53.237 52.037 -0.757 0.000 0.623 25 A CB -0.510 17.977 19.000 -0.855 0.000 0.818 25 A HN 0.290 nan 8.150 nan 0.000 0.443 26 M N -1.268 118.238 119.600 -0.157 0.000 2.080 26 M HA -0.165 4.315 4.480 0.001 0.000 0.260 26 M C 2.223 178.502 176.300 -0.036 0.000 1.068 26 M CA 1.648 56.894 55.300 -0.089 0.000 1.109 26 M CB -0.503 32.047 32.600 -0.083 0.000 1.342 26 M HN 0.463 nan 8.290 nan 0.000 0.405 27 L N -0.314 120.902 121.223 -0.011 0.000 2.046 27 L HA -0.198 4.143 4.340 0.001 0.000 0.208 27 L C 2.367 179.278 176.870 0.068 0.000 1.077 27 L CA 1.850 56.704 54.840 0.024 0.000 0.747 27 L CB -1.043 41.037 42.059 0.035 0.000 0.896 27 L HN 0.270 nan 8.230 nan 0.000 0.432 28 Y N -0.125 120.164 120.300 -0.018 0.000 2.081 28 Y HA -0.304 4.247 4.550 0.001 0.000 0.280 28 Y C 2.634 178.549 175.900 0.025 0.000 1.163 28 Y CA 2.242 60.369 58.100 0.045 0.000 1.135 28 Y CB -0.621 37.928 38.460 0.148 0.000 0.970 28 Y HN 0.242 nan 8.280 nan 0.000 0.498 29 S N 0.200 115.943 115.700 0.071 0.000 2.382 29 S HA -0.181 4.290 4.470 0.001 0.000 0.228 29 S C 2.126 176.660 174.600 -0.111 0.000 1.027 29 S CA 1.063 59.230 58.200 -0.055 0.000 0.991 29 S CB -0.743 62.463 63.200 0.010 0.000 0.823 29 S HN 0.643 nan 8.310 nan 0.000 0.469 30 A N 0.947 123.722 122.820 -0.074 0.000 2.119 30 A HA -0.003 4.317 4.320 0.001 0.000 0.217 30 A C 2.105 179.658 177.584 -0.051 0.000 1.153 30 A CA 1.606 53.608 52.037 -0.058 0.000 0.692 30 A CB -0.513 18.464 19.000 -0.037 0.000 0.799 30 A HN 0.595 nan 8.150 nan 0.000 0.458 31 T N -3.557 110.949 114.554 -0.079 0.000 3.040 31 T HA 0.152 4.503 4.350 0.001 0.000 0.266 31 T C 1.390 176.021 174.700 -0.114 0.000 1.005 31 T CA 0.717 62.778 62.100 -0.066 0.000 0.906 31 T CB -0.402 68.447 68.868 -0.031 0.000 1.082 31 T HN 0.433 nan 8.240 nan 0.000 0.531 32 V N -0.529 119.255 119.914 -0.218 0.000 2.594 32 V HA 0.480 4.600 4.120 0.001 0.000 0.253 32 V C 1.390 177.414 176.094 -0.117 0.000 1.069 32 V CA 1.047 63.191 62.300 -0.260 0.000 1.082 32 V CB -1.343 30.221 31.823 -0.431 0.000 0.680 32 V HN 0.830 nan 8.190 nan 0.000 0.469 33 G N -2.074 106.684 108.800 -0.071 0.000 2.435 33 G HA2 0.621 4.582 3.960 0.001 0.000 0.228 33 G HA3 0.621 4.582 3.960 0.001 0.000 0.228 33 G C -0.182 174.727 174.900 0.015 0.000 1.198 33 G CA -0.027 45.064 45.100 -0.015 0.000 0.948 33 G HN 1.636 nan 8.290 nan 0.000 0.487 37 I N 1.568 122.208 120.570 0.117 0.000 2.226 37 I HA -0.165 4.005 4.170 0.001 0.000 0.245 37 I C 2.139 178.329 176.117 0.123 0.000 1.100 37 I CA 1.889 63.282 61.300 0.155 0.000 1.374 37 I CB 0.129 38.313 38.000 0.307 0.000 1.057 37 I HN 0.149 nan 8.210 nan 0.000 0.413 38 R N 0.862 121.387 120.500 0.042 0.000 2.070 38 R HA -0.076 4.265 4.340 0.001 0.000 0.233 38 R C -0.325 175.986 176.300 0.018 0.000 1.137 38 R CA 2.019 58.109 56.100 -0.017 0.000 0.945 38 R CB -2.009 28.152 30.300 -0.232 0.000 0.845 38 R HN 0.405 nan 8.270 nan 0.000 0.430 39 P HA -0.163 nan 4.420 nan 0.000 0.217 39 P C 1.341 178.652 177.300 0.019 0.000 1.150 39 P CA 1.007 64.124 63.100 0.028 0.000 0.832 39 P CB 0.020 31.742 31.700 0.036 0.000 0.787 40 L N -0.509 120.725 121.223 0.019 0.000 2.046 40 L HA -0.122 4.219 4.340 0.001 0.000 0.208 40 L C 2.619 179.472 176.870 -0.027 0.000 1.077 40 L CA 1.605 56.442 54.840 -0.004 0.000 0.747 40 L CB -1.540 40.502 42.059 -0.029 0.000 0.896 40 L HN -0.169 nan 8.230 nan 0.000 0.432 41 L N -2.050 119.159 121.223 -0.023 0.000 2.017 41 L HA -0.236 4.104 4.340 0.001 0.000 0.208 41 L C 2.416 179.232 176.870 -0.089 0.000 1.073 41 L CA 1.138 55.930 54.840 -0.080 0.000 0.745 41 L CB -0.610 41.412 42.059 -0.062 0.000 0.894 41 L HN 0.088 nan 8.230 nan 0.000 0.432 42 V N 0.069 119.959 119.914 -0.041 0.000 2.287 42 V HA -0.315 3.805 4.120 0.001 0.000 0.248 42 V C 2.360 178.427 176.094 -0.045 0.000 1.053 42 V CA 1.844 64.117 62.300 -0.046 0.000 1.027 42 V CB -0.421 31.394 31.823 -0.014 0.000 0.646 42 V HN 0.348 nan 8.190 nan 0.000 0.447 43 L N -0.497 120.711 121.223 -0.024 0.000 2.093 43 L HA -0.150 4.191 4.340 0.001 0.000 0.208 43 L C 2.608 179.469 176.870 -0.016 0.000 1.085 43 L CA 1.885 56.717 54.840 -0.014 0.000 0.755 43 L CB -0.966 41.097 42.059 0.006 0.000 0.904 43 L HN 0.365 nan 8.230 nan 0.000 0.435 44 T N 0.161 114.705 114.554 -0.018 0.000 2.777 44 T HA -0.123 4.228 4.350 0.001 0.000 0.266 44 T C 2.004 176.677 174.700 -0.045 0.000 1.040 44 T CA 1.053 63.147 62.100 -0.009 0.000 1.141 44 T CB -0.196 68.672 68.868 -0.001 0.000 0.868 44 T HN 0.159 nan 8.240 nan 0.000 0.444 45 L N 0.693 121.863 121.223 -0.088 0.000 2.046 45 L HA -0.019 4.321 4.340 0.001 0.000 0.208 45 L C 2.983 179.804 176.870 -0.082 0.000 1.077 45 L CA 1.374 56.154 54.840 -0.100 0.000 0.747 45 L CB -0.864 41.117 42.059 -0.130 0.000 0.896 45 L HN 0.373 nan 8.230 nan 0.000 0.432 46 G N -0.772 107.984 108.800 -0.074 0.000 2.422 46 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 46 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 46 G C 1.388 176.247 174.900 -0.068 0.000 1.146 46 G CA 0.520 45.573 45.100 -0.078 0.000 0.769 46 G HN 0.398 nan 8.290 nan 0.000 0.547 47 E N 0.543 120.716 120.200 -0.044 0.000 2.038 47 E HA -0.142 4.209 4.350 0.001 0.000 0.195 47 E C 2.124 178.703 176.600 -0.035 0.000 1.000 47 E CA 1.101 57.483 56.400 -0.029 0.000 0.803 47 E CB -0.133 29.563 29.700 -0.006 0.000 0.750 47 E HN 0.245 nan 8.360 nan 0.000 0.448 48 D N 0.476 120.853 120.400 -0.037 0.000 2.190 48 D HA -0.149 4.492 4.640 0.001 0.000 0.200 48 D C 1.870 178.123 176.300 -0.078 0.000 0.992 48 D CA 0.976 54.953 54.000 -0.039 0.000 0.854 48 D CB 0.017 40.787 40.800 -0.050 0.000 0.936 48 D HN 0.182 nan 8.370 nan 0.000 0.462 49 L N -1.016 120.135 121.223 -0.120 0.000 2.477 49 L HA 0.165 4.506 4.340 0.001 0.000 0.220 49 L C 1.268 178.060 176.870 -0.131 0.000 1.106 49 L CA 0.383 55.115 54.840 -0.179 0.000 0.851 49 L CB 0.182 42.069 42.059 -0.287 0.000 0.994 49 L HN 0.065 nan 8.230 nan 0.000 0.462 50 G N 1.070 109.816 108.800 -0.090 0.000 2.212 50 G HA2 -0.220 3.741 3.960 0.001 0.000 0.255 50 G HA3 -0.220 3.741 3.960 0.001 0.000 0.255 50 G C -0.024 174.833 174.900 -0.072 0.000 1.062 50 G CA -0.008 45.052 45.100 -0.068 0.000 0.815 50 G HN 0.075 nan 8.290 nan 0.000 0.497 51 V N 0.614 120.480 119.914 -0.079 0.000 2.649 51 V HA 0.310 4.430 4.120 0.001 0.000 0.292 51 V C 1.202 177.264 176.094 -0.053 0.000 1.055 51 V CA -0.758 61.497 62.300 -0.075 0.000 1.023 51 V CB 1.819 33.589 31.823 -0.088 0.000 0.992 51 V HN 0.481 nan 8.190 nan 0.000 0.480 52 E N 3.736 123.908 120.200 -0.046 0.000 2.652 52 E HA -0.098 4.252 4.350 0.001 0.000 0.255 52 E C 1.248 177.831 176.600 -0.028 0.000 0.952 52 E CA 0.293 56.673 56.400 -0.033 0.000 0.947 52 E CB 0.669 30.351 29.700 -0.030 0.000 0.912 52 E HN 0.884 nan 8.360 nan 0.000 0.489 53 E N 2.610 122.797 120.200 -0.021 0.000 2.153 53 E HA -0.151 4.199 4.350 0.001 0.000 0.194 53 E C 0.821 177.414 176.600 -0.012 0.000 0.988 53 E CA 0.531 56.922 56.400 -0.016 0.000 0.811 53 E CB 0.010 29.703 29.700 -0.011 0.000 0.746 53 E HN 0.327 nan 8.360 nan 0.000 0.466 57 L N 0.807 122.027 121.223 -0.005 0.000 2.093 57 L HA -0.032 4.308 4.340 0.001 0.000 0.208 57 L C 1.764 178.637 176.870 0.007 0.000 1.085 57 L CA 2.197 57.039 54.840 0.003 0.000 0.755 57 L CB -0.622 41.439 42.059 0.004 0.000 0.904 57 L HN 0.310 nan 8.230 nan 0.000 0.435 58 D N -0.868 119.535 120.400 0.004 0.000 2.117 58 D HA -0.160 4.481 4.640 0.001 0.000 0.197 58 D C 2.339 178.636 176.300 -0.004 0.000 0.987 58 D CA 1.615 55.617 54.000 0.003 0.000 0.829 58 D CB -0.235 40.570 40.800 0.009 0.000 0.961 58 D HN 0.252 nan 8.370 nan 0.000 0.460 59 V N 1.472 121.391 119.914 0.007 0.000 2.295 59 V HA -0.254 3.866 4.120 0.001 0.000 0.246 59 V C 2.552 178.682 176.094 0.061 0.000 1.049 59 V CA 1.904 64.227 62.300 0.038 0.000 1.024 59 V CB -0.871 30.974 31.823 0.037 0.000 0.648 59 V HN 0.187 nan 8.190 nan 0.000 0.447 60 A N -0.301 122.543 122.820 0.039 0.000 1.877 60 A HA -0.167 4.154 4.320 0.001 0.000 0.216 60 A C 2.391 180.005 177.584 0.049 0.000 1.186 60 A CA 2.178 54.242 52.037 0.045 0.000 0.620 60 A CB -0.727 18.288 19.000 0.025 0.000 0.822 60 A HN 0.336 nan 8.150 nan 0.000 0.443 61 V N -0.176 119.758 119.914 0.033 0.000 2.358 61 V HA -0.218 3.902 4.120 0.001 0.000 0.246 61 V C 3.057 179.173 176.094 0.037 0.000 1.047 61 V CA 1.789 64.109 62.300 0.033 0.000 1.035 61 V CB -1.253 30.583 31.823 0.021 0.000 0.658 61 V HN 0.627 nan 8.190 nan 0.000 0.452 62 A N 0.798 123.620 122.820 0.003 0.000 1.892 62 A HA -0.210 4.110 4.320 0.001 0.000 0.218 62 A C 2.440 180.081 177.584 0.095 0.000 1.188 62 A CA 2.642 54.654 52.037 -0.042 0.000 0.631 62 A CB -0.939 17.892 19.000 -0.282 0.000 0.822 62 A HN 0.663 nan 8.150 nan 0.000 0.447 63 V N -1.905 118.090 119.914 0.135 0.000 2.343 63 V HA -0.219 3.901 4.120 0.001 0.000 0.247 63 V C 2.208 178.419 176.094 0.195 0.000 1.051 63 V CA 2.764 65.188 62.300 0.206 0.000 1.036 63 V CB -0.966 30.971 31.823 0.189 0.000 0.654 63 V HN 0.513 nan 8.190 nan 0.000 0.451 64 E N 0.703 120.986 120.200 0.138 0.000 2.106 64 E HA -0.062 4.289 4.350 0.001 0.000 0.192 64 E C 1.983 178.666 176.600 0.138 0.000 0.984 64 E CA 1.523 58.008 56.400 0.142 0.000 0.806 64 E CB -0.497 29.258 29.700 0.093 0.000 0.750 64 E HN 0.698 nan 8.360 nan 0.000 0.458 65 L N -0.549 120.740 121.223 0.110 0.000 2.056 65 L HA -0.107 4.234 4.340 0.001 0.000 0.207 65 L C 2.231 179.123 176.870 0.036 0.000 1.078 65 L CA 1.114 55.983 54.840 0.049 0.000 0.749 65 L CB -0.447 41.645 42.059 0.055 0.000 0.901 65 L HN 0.193 nan 8.230 nan 0.000 0.433 66 F N 0.275 120.252 119.950 0.046 0.000 2.102 66 F HA -0.286 4.241 4.527 0.001 0.000 0.298 66 F C 2.743 178.567 175.800 0.040 0.000 1.105 66 F CA 2.014 60.068 58.000 0.090 0.000 1.239 66 F CB -0.247 38.847 39.000 0.158 0.000 0.991 66 F HN 0.111 nan 8.300 nan 0.000 0.474 67 H N -0.155 119.013 119.070 0.163 0.000 2.289 67 H HA -0.171 4.385 4.556 0.001 0.000 0.296 67 H C 2.144 177.420 175.328 -0.087 0.000 1.091 67 H CA 2.628 58.700 56.048 0.040 0.000 1.274 67 H CB -0.812 28.966 29.762 0.026 0.000 1.364 67 H HN 0.244 nan 8.280 nan 0.000 0.490 68 T N 0.473 114.897 114.554 -0.217 0.000 2.665 68 T HA -0.248 4.103 4.350 0.001 0.000 0.268 68 T C 2.253 176.703 174.700 -0.417 0.000 1.035 68 T CA 1.906 63.824 62.100 -0.304 0.000 1.151 68 T CB -0.943 67.816 68.868 -0.182 0.000 0.862 68 T HN 0.573 nan 8.240 nan 0.000 0.438 69 A N 1.851 124.310 122.820 -0.602 0.000 1.902 69 A HA -0.127 4.194 4.320 0.001 0.000 0.217 69 A C 2.622 179.661 177.584 -0.908 0.000 1.181 69 A CA 2.333 53.739 52.037 -1.053 0.000 0.623 69 A CB -0.981 16.793 19.000 -2.043 0.000 0.818 69 A HN 0.634 nan 8.150 nan 0.000 0.443 70 S N -0.116 115.218 115.700 -0.610 0.000 2.402 70 S HA -0.065 4.405 4.470 0.001 0.000 0.229 70 S C 1.867 176.377 174.600 -0.150 0.000 1.021 70 S CA 1.398 59.471 58.200 -0.211 0.000 0.974 70 S CB -0.653 62.523 63.200 -0.040 0.000 0.800 70 S HN 0.457 nan 8.310 nan 0.000 0.484 71 L N 0.586 121.667 121.223 -0.237 0.000 2.072 71 L HA 0.068 4.408 4.340 0.001 0.000 0.205 71 L C 2.627 179.453 176.870 -0.074 0.000 1.079 71 L CA 1.013 55.762 54.840 -0.152 0.000 0.752 71 L CB -0.612 41.312 42.059 -0.224 0.000 0.906 71 L HN 0.291 nan 8.230 nan 0.000 0.436 72 I N -0.565 119.933 120.570 -0.119 0.000 2.118 72 I HA -0.384 3.786 4.170 0.001 0.000 0.241 72 I C 2.544 178.719 176.117 0.096 0.000 1.070 72 I CA 1.686 62.975 61.300 -0.018 0.000 1.327 72 I CB -0.542 37.406 38.000 -0.087 0.000 1.034 72 I HN 0.328 nan 8.210 nan 0.000 0.405 73 H N 0.188 119.198 119.070 -0.100 0.000 2.357 73 H HA -0.164 4.392 4.556 0.001 0.000 0.301 73 H C 1.843 177.149 175.328 -0.037 0.000 1.082 73 H CA 1.077 57.094 56.048 -0.052 0.000 1.342 73 H CB 0.064 29.827 29.762 0.001 0.000 1.389 73 H HN 0.337 nan 8.280 nan 0.000 0.511 74 D N 0.609 121.065 120.400 0.095 0.000 2.149 74 D HA -0.137 4.503 4.640 0.001 0.000 0.198 74 D C 1.557 177.876 176.300 0.032 0.000 0.990 74 D CA 1.105 55.132 54.000 0.046 0.000 0.839 74 D CB -0.363 40.458 40.800 0.036 0.000 0.948 74 D HN 0.385 nan 8.370 nan 0.000 0.460 75 D N -0.013 120.419 120.400 0.053 0.000 2.269 75 D HA 0.004 4.644 4.640 0.001 0.000 0.208 75 D C 0.834 177.137 176.300 0.006 0.000 0.963 75 D CA 0.043 54.101 54.000 0.097 0.000 0.864 75 D CB 0.020 40.934 40.800 0.190 0.000 0.936 75 D HN 0.235 nan 8.370 nan 0.000 0.505 76 L N 1.122 122.270 121.223 -0.124 0.000 2.499 76 L HA -0.027 4.313 4.340 0.001 0.000 0.281 76 L C -1.040 175.625 176.870 -0.342 0.000 1.234 76 L CA -1.047 53.558 54.840 -0.392 0.000 0.839 76 L CB 0.131 42.031 42.059 -0.264 0.000 1.104 76 L HN -0.148 nan 8.230 nan 0.000 0.500 77 P HA -0.132 nan 4.420 nan 0.000 0.216 77 P C -1.415 175.812 177.300 -0.121 0.000 1.153 77 P CA 1.356 64.327 63.100 -0.216 0.000 0.858 77 P CB -0.655 30.935 31.700 -0.183 0.000 0.789 78 P HA -0.063 nan 4.420 nan 0.000 0.223 78 P C 1.092 178.355 177.300 -0.061 0.000 1.151 78 P CA 1.163 64.215 63.100 -0.079 0.000 0.787 78 P CB -0.189 31.459 31.700 -0.087 0.000 0.788 79 I N -0.581 119.947 120.570 -0.069 0.000 5.826 79 I HA 0.085 4.256 4.170 0.001 0.000 0.231 79 I C 1.382 177.487 176.117 -0.021 0.000 0.892 79 I CA 0.786 62.062 61.300 -0.040 0.000 1.799 79 I CB -1.227 36.752 38.000 -0.036 0.000 1.433 79 I HN -0.184 nan 8.210 nan 0.000 0.466 80 D N 0.324 120.718 120.400 -0.010 0.000 2.367 80 D HA -0.007 4.633 4.640 0.001 0.000 0.207 80 D C 0.223 176.539 176.300 0.026 0.000 1.034 80 D CA 0.208 54.218 54.000 0.016 0.000 0.861 80 D CB -0.209 40.611 40.800 0.033 0.000 0.943 80 D HN 0.319 nan 8.370 nan 0.000 0.515 81 N N 0.549 119.249 118.700 -0.000 0.000 2.714 81 N HA -0.218 4.523 4.740 0.001 0.000 0.253 81 N C -0.844 174.730 175.510 0.107 0.000 1.024 81 N CA 0.645 53.708 53.050 0.021 0.000 0.726 81 N CB -1.132 37.361 38.487 0.011 0.000 0.908 81 N HN 0.154 nan 8.380 nan 0.000 0.542 82 A N 0.404 123.318 122.820 0.156 0.000 2.354 82 A HA 0.308 4.629 4.320 0.001 0.000 0.281 82 A C 1.005 178.646 177.584 0.095 0.000 1.174 82 A CA -0.209 51.915 52.037 0.145 0.000 0.828 82 A CB 0.417 19.499 19.000 0.136 0.000 1.099 82 A HN 0.366 nan 8.150 nan 0.000 0.516 83 D N 1.087 121.485 120.400 -0.005 0.000 2.277 83 D HA 0.110 4.750 4.640 0.001 0.000 0.208 83 D C -0.388 175.496 176.300 -0.694 0.000 0.962 83 D CA 1.519 55.326 54.000 -0.322 0.000 0.865 83 D CB 0.006 40.636 40.800 -0.284 0.000 0.939 83 D HN 0.516 nan 8.370 nan 0.000 0.510 84 F N -0.885 119.072 119.950 0.012 0.000 2.588 84 F HA 0.529 5.056 4.527 0.000 0.000 0.314 84 F C 0.058 175.875 175.800 0.028 0.000 1.069 84 F CA -1.264 56.745 58.000 0.016 0.000 0.931 84 F CB 1.837 40.847 39.000 0.018 0.000 1.260 84 F HN -0.479 nan 8.300 nan 0.000 0.465 85 R N 1.203 121.837 120.500 0.224 0.000 2.518 85 R HA 0.631 4.971 4.340 0.001 0.000 0.287 85 R C -0.102 176.257 176.300 0.099 0.000 1.135 85 R CA 0.013 56.189 56.100 0.127 0.000 0.967 85 R CB 1.104 31.451 30.300 0.079 0.000 1.212 85 R HN 0.895 nan 8.270 nan 0.000 0.422 86 R N 1.463 122.012 120.500 0.080 0.000 3.776 86 R HA 0.025 4.365 4.340 0.001 0.000 0.312 86 R C 1.200 177.532 176.300 0.052 0.000 1.181 86 R CA 1.613 57.744 56.100 0.051 0.000 0.836 86 R CB -2.922 27.388 30.300 0.017 0.000 1.324 86 R HN 2.508 nan 8.270 nan 0.000 0.501 90 S N -0.695 114.888 115.700 -0.195 0.000 2.589 90 S HA 0.081 4.551 4.470 0.001 0.000 0.265 90 S C 1.305 175.862 174.600 -0.071 0.000 1.342 90 S CA 0.090 58.221 58.200 -0.115 0.000 1.005 90 S CB 0.794 63.816 63.200 -0.297 0.000 0.909 90 S HN 0.710 nan 8.310 nan 0.000 0.555 91 C N 1.965 121.324 119.300 0.099 0.000 2.393 91 C HA -0.169 4.291 4.460 0.001 0.000 0.276 91 C C 2.871 177.923 174.990 0.103 0.000 1.215 91 C CA 1.628 60.764 59.018 0.196 0.000 1.743 91 C CB -1.972 25.890 27.740 0.202 0.000 2.044 91 C HN 1.058 nan 8.230 nan 0.000 0.464 92 H N -0.330 118.772 119.070 0.053 0.000 2.423 92 H HA 0.003 4.559 4.556 0.000 0.000 0.297 92 H C 1.953 177.260 175.328 -0.035 0.000 1.075 92 H CA 1.098 57.156 56.048 0.016 0.000 1.342 92 H CB -0.600 29.159 29.762 -0.005 0.000 1.395 92 H HN 0.421 nan 8.280 nan 0.000 0.530 93 R N 0.522 120.703 120.500 -0.532 0.000 2.148 93 R HA 0.005 4.345 4.340 0.001 0.000 0.223 93 R C 1.921 178.043 176.300 -0.295 0.000 1.088 93 R CA 1.191 57.062 56.100 -0.381 0.000 0.985 93 R CB -0.394 29.613 30.300 -0.488 0.000 0.880 93 R HN 0.432 nan 8.270 nan 0.000 0.451 94 T N -0.607 113.747 114.554 -0.333 0.000 2.939 94 T HA 0.006 4.357 4.350 0.001 0.000 0.254 94 T C 1.060 175.351 174.700 -0.682 0.000 1.041 94 T CA 1.002 62.763 62.100 -0.565 0.000 1.142 94 T CB -0.067 68.299 68.868 -0.837 0.000 0.874 94 T HN 0.219 nan 8.240 nan 0.000 0.452 95 Y N 0.662 120.855 120.300 -0.179 0.000 2.426 95 Y HA 0.493 5.044 4.550 0.001 0.000 0.249 95 Y C 1.273 177.137 175.900 -0.059 0.000 1.103 95 Y CA -0.050 57.979 58.100 -0.117 0.000 1.256 95 Y CB 0.845 39.239 38.460 -0.110 0.000 1.208 95 Y HN 0.357 nan 8.280 nan 0.000 0.519 96 G N 0.778 109.627 108.800 0.082 0.000 2.617 96 G HA2 -0.197 3.763 3.960 0.001 0.000 0.686 96 G HA3 -0.197 3.763 3.960 0.001 0.000 0.686 96 G C 0.103 175.069 174.900 0.110 0.000 1.214 96 G CA -0.183 44.961 45.100 0.074 0.000 0.796 96 G HN 0.197 nan 8.290 nan 0.000 0.654 97 E N -0.076 120.175 120.200 0.086 0.000 2.150 97 E HA -0.149 4.201 4.350 0.001 0.000 0.193 97 E C 2.225 178.839 176.600 0.023 0.000 0.985 97 E CA 1.888 58.321 56.400 0.055 0.000 0.814 97 E CB 0.026 29.723 29.700 -0.005 0.000 0.752 97 E HN 0.598 nan 8.360 nan 0.000 0.466 98 D N 0.956 121.369 120.400 0.022 0.000 2.084 98 D HA -0.221 4.420 4.640 0.001 0.000 0.194 98 D C 1.891 178.204 176.300 0.021 0.000 0.990 98 D CA 0.964 54.972 54.000 0.013 0.000 0.826 98 D CB -0.496 40.311 40.800 0.012 0.000 0.971 98 D HN 0.235 nan 8.370 nan 0.000 0.453 99 I N 1.469 122.062 120.570 0.039 0.000 2.252 99 I HA -0.121 4.050 4.170 0.001 0.000 0.245 99 I C 2.656 178.782 176.117 0.014 0.000 1.102 99 I CA 0.955 62.270 61.300 0.026 0.000 1.385 99 I CB -1.422 36.612 38.000 0.055 0.000 1.064 99 I HN 0.082 nan 8.210 nan 0.000 0.414 100 A N 0.783 123.638 122.820 0.058 0.000 1.902 100 A HA -0.205 4.115 4.320 0.001 0.000 0.217 100 A C 2.332 179.955 177.584 0.064 0.000 1.181 100 A CA 1.423 53.503 52.037 0.071 0.000 0.623 100 A CB -0.887 18.205 19.000 0.153 0.000 0.818 100 A HN 0.379 nan 8.150 nan 0.000 0.443 101 L N -0.179 121.068 121.223 0.041 0.000 2.012 101 L HA -0.131 4.209 4.340 0.001 0.000 0.210 101 L C 2.289 179.230 176.870 0.117 0.000 1.073 101 L CA 1.817 56.681 54.840 0.040 0.000 0.748 101 L CB -0.464 41.568 42.059 -0.044 0.000 0.891 101 L HN 0.402 nan 8.230 nan 0.000 0.431 102 L N -0.706 120.542 121.223 0.042 0.000 2.056 102 L HA -0.153 4.187 4.340 0.001 0.000 0.207 102 L C 2.697 179.548 176.870 -0.032 0.000 1.078 102 L CA 1.087 55.938 54.840 0.019 0.000 0.749 102 L CB -0.958 41.106 42.059 0.008 0.000 0.901 102 L HN 0.394 nan 8.230 nan 0.000 0.433 103 A N 0.435 123.222 122.820 -0.055 0.000 1.908 103 A HA -0.154 4.166 4.320 0.001 0.000 0.218 103 A C 2.401 179.855 177.584 -0.216 0.000 1.181 103 A CA 1.835 53.801 52.037 -0.119 0.000 0.627 103 A CB -1.253 17.672 19.000 -0.124 0.000 0.818 103 A HN 0.450 nan 8.150 nan 0.000 0.445 104 G N -0.243 108.422 108.800 -0.224 0.000 2.421 104 G HA2 -0.242 3.718 3.960 0.001 0.000 0.216 104 G HA3 -0.242 3.718 3.960 0.001 0.000 0.216 104 G C 1.155 175.603 174.900 -0.753 0.000 1.171 104 G CA 1.239 45.976 45.100 -0.605 0.000 0.775 104 G HN 0.453 nan 8.290 nan 0.000 0.543 105 D N 0.682 120.874 120.400 -0.346 0.000 2.104 105 D HA -0.066 4.574 4.640 0.001 0.000 0.194 105 D C 2.672 178.572 176.300 -0.667 0.000 0.994 105 D CA 1.344 55.096 54.000 -0.414 0.000 0.830 105 D CB -0.898 39.776 40.800 -0.211 0.000 0.959 105 D HN 0.287 nan 8.370 nan 0.000 0.452 106 G N 0.744 109.352 108.800 -0.320 0.000 2.476 106 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 106 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 106 G C 1.785 176.609 174.900 -0.127 0.000 1.164 106 G CA 0.542 45.560 45.100 -0.135 0.000 0.768 106 G HN 0.262 nan 8.290 nan 0.000 0.560 107 L N -0.754 120.312 121.223 -0.260 0.000 2.046 107 L HA -0.025 4.316 4.340 0.001 0.000 0.208 107 L C 2.742 179.510 176.870 -0.170 0.000 1.077 107 L CA 0.828 55.519 54.840 -0.249 0.000 0.747 107 L CB -0.421 41.403 42.059 -0.391 0.000 0.896 107 L HN 0.121 nan 8.230 nan 0.000 0.432 108 F N -0.707 119.095 119.950 -0.245 0.000 2.134 108 F HA -0.220 4.308 4.527 0.001 0.000 0.299 108 F C 2.270 178.257 175.800 0.313 0.000 1.097 108 F CA 1.223 59.178 58.000 -0.075 0.000 1.264 108 F CB -0.932 37.932 39.000 -0.226 0.000 1.001 108 F HN -0.058 nan 8.300 nan 0.000 0.479 109 F N -0.010 120.185 119.950 0.409 0.000 2.134 109 F HA -0.146 4.381 4.527 0.001 0.000 0.299 109 F C 2.361 178.317 175.800 0.260 0.000 1.097 109 F CA 0.684 58.882 58.000 0.329 0.000 1.264 109 F CB -1.623 37.478 39.000 0.168 0.000 1.001 109 F HN -0.065 nan 8.300 nan 0.000 0.479 110 L N -0.438 120.985 121.223 0.333 0.000 2.083 110 L HA -0.215 4.125 4.340 0.001 0.000 0.209 110 L C 2.683 179.659 176.870 0.177 0.000 1.083 110 L CA 1.115 56.077 54.840 0.203 0.000 0.752 110 L CB -0.983 41.147 42.059 0.119 0.000 0.899 110 L HN 0.142 nan 8.230 nan 0.000 0.433 111 A N 0.072 123.022 122.820 0.218 0.000 1.858 111 A HA -0.220 4.100 4.320 0.001 0.000 0.216 111 A C 2.015 179.600 177.584 0.001 0.000 1.190 111 A CA 1.542 53.663 52.037 0.139 0.000 0.617 111 A CB -0.882 18.329 19.000 0.351 0.000 0.827 111 A HN 0.285 nan 8.150 nan 0.000 0.443 112 F N 1.030 121.119 119.950 0.232 0.000 2.161 112 F HA -0.172 4.355 4.527 0.000 0.000 0.300 112 F C 2.834 178.615 175.800 -0.031 0.000 1.089 112 F CA 1.689 59.754 58.000 0.109 0.000 1.282 112 F CB -0.450 38.679 39.000 0.216 0.000 1.010 112 F HN 0.143 nan 8.300 nan 0.000 0.485 113 S N -0.546 115.271 115.700 0.196 0.000 2.368 113 S HA -0.200 4.270 4.470 0.001 0.000 0.225 113 S C 2.003 176.615 174.600 0.020 0.000 1.030 113 S CA 1.029 59.277 58.200 0.080 0.000 0.999 113 S CB -0.286 62.972 63.200 0.096 0.000 0.844 113 S HN 0.343 nan 8.310 nan 0.000 0.459 114 Q N 0.925 120.727 119.800 0.005 0.000 2.084 114 Q HA 0.040 4.380 4.340 0.001 0.000 0.202 114 Q C 2.209 178.182 176.000 -0.045 0.000 0.978 114 Q CA 0.891 56.680 55.803 -0.023 0.000 0.844 114 Q CB -0.652 28.063 28.738 -0.039 0.000 0.898 114 Q HN 0.428 nan 8.270 nan 0.000 0.426 115 I N 1.248 121.731 120.570 -0.145 0.000 2.208 115 I HA -0.155 4.016 4.170 0.001 0.000 0.245 115 I C 1.613 177.826 176.117 0.160 0.000 1.097 115 I CA 0.774 62.020 61.300 -0.090 0.000 1.363 115 I CB -1.350 36.422 38.000 -0.380 0.000 1.051 115 I HN 0.138 nan 8.210 nan 0.000 0.413 119 G N 3.089 112.055 108.800 0.277 0.000 2.198 119 G HA2 -0.274 3.687 3.960 0.001 0.000 0.257 119 G HA3 -0.274 3.687 3.960 0.001 0.000 0.257 119 G C -0.220 174.577 174.900 -0.173 0.000 1.042 119 G CA 0.568 45.779 45.100 0.185 0.000 0.791 119 G HN 0.398 nan 8.290 nan 0.000 0.502 120 N N 0.237 118.538 118.700 -0.664 0.000 2.479 120 N HA 0.514 5.254 4.740 0.001 0.000 0.261 120 N C 0.488 175.317 175.510 -1.136 0.000 0.979 120 N CA 0.032 52.696 53.050 -0.645 0.000 0.930 120 N CB 1.383 39.636 38.487 -0.391 0.000 1.172 120 N HN 0.098 nan 8.380 nan 0.000 0.499 124 F N 2.481 122.510 119.950 0.131 0.000 2.102 124 F HA -0.125 4.403 4.527 0.001 0.000 0.298 124 F C 2.575 178.484 175.800 0.182 0.000 1.105 124 F CA 2.079 60.173 58.000 0.157 0.000 1.239 124 F CB -0.908 38.162 39.000 0.115 0.000 0.991 124 F HN 0.215 nan 8.300 nan 0.000 0.474 125 E N 0.169 120.550 120.200 0.303 0.000 2.051 125 E HA -0.188 4.163 4.350 0.001 0.000 0.192 125 E C 2.154 178.857 176.600 0.171 0.000 0.991 125 E CA 1.392 57.910 56.400 0.197 0.000 0.799 125 E CB 0.026 29.804 29.700 0.130 0.000 0.748 125 E HN 0.229 nan 8.360 nan 0.000 0.449 126 E N 0.022 120.336 120.200 0.191 0.000 2.077 126 E HA -0.188 4.162 4.350 0.001 0.000 0.193 126 E C 1.902 178.587 176.600 0.142 0.000 0.989 126 E CA 0.795 57.320 56.400 0.208 0.000 0.800 126 E CB -0.400 29.469 29.700 0.281 0.000 0.746 126 E HN 0.328 nan 8.360 nan 0.000 0.452 127 F N 1.909 121.818 119.950 -0.068 0.000 2.134 127 F HA -0.183 4.345 4.527 0.000 0.000 0.299 127 F C 2.483 178.086 175.800 -0.328 0.000 1.097 127 F CA 1.380 59.045 58.000 -0.558 0.000 1.264 127 F CB -0.139 38.517 39.000 -0.573 0.000 1.001 127 F HN -0.124 nan 8.300 nan 0.000 0.479 128 S N -0.327 115.407 115.700 0.057 0.000 2.368 128 S HA -0.235 4.236 4.470 0.001 0.000 0.224 128 S C 1.949 176.536 174.600 -0.021 0.000 1.029 128 S CA 1.351 59.638 58.200 0.145 0.000 0.988 128 S CB -0.431 62.910 63.200 0.235 0.000 0.838 128 S HN 0.595 nan 8.310 nan 0.000 0.462 129 E N 0.743 120.925 120.200 -0.030 0.000 2.077 129 E HA -0.144 4.206 4.350 0.001 0.000 0.193 129 E C 1.798 178.322 176.600 -0.126 0.000 0.989 129 E CA 1.523 57.902 56.400 -0.034 0.000 0.800 129 E CB -0.180 29.520 29.700 -0.000 0.000 0.746 129 E HN 0.378 nan 8.360 nan 0.000 0.452 130 T N 0.664 115.068 114.554 -0.250 0.000 2.684 130 T HA -0.171 4.180 4.350 0.001 0.000 0.267 130 T C 1.868 176.291 174.700 -0.462 0.000 1.036 130 T CA 1.420 63.297 62.100 -0.371 0.000 1.148 130 T CB -0.423 68.128 68.868 -0.529 0.000 0.863 130 T HN 0.381 nan 8.240 nan 0.000 0.436 131 A N 0.550 122.996 122.820 -0.623 0.000 1.883 131 A HA -0.049 4.271 4.320 0.001 0.000 0.217 131 A C 1.308 178.835 177.584 -0.096 0.000 1.186 131 A CA 1.066 52.841 52.037 -0.437 0.000 0.624 131 A CB -0.890 17.935 19.000 -0.291 0.000 0.822 131 A HN 0.527 nan 8.150 nan 0.000 0.444 135 L N 0.281 121.417 121.223 -0.145 0.000 2.017 135 L HA -0.106 4.235 4.340 0.001 0.000 0.208 135 L C 2.281 179.024 176.870 -0.212 0.000 1.073 135 L CA 2.059 56.798 54.840 -0.169 0.000 0.745 135 L CB -0.458 41.480 42.059 -0.201 0.000 0.894 135 L HN 0.331 nan 8.230 nan 0.000 0.432 136 L N -0.112 120.897 121.223 -0.355 0.000 2.013 136 L HA -0.198 4.143 4.340 0.001 0.000 0.212 136 L C 2.674 179.528 176.870 -0.026 0.000 1.073 136 L CA 1.487 56.192 54.840 -0.225 0.000 0.753 136 L CB -1.294 40.608 42.059 -0.263 0.000 0.890 136 L HN 0.397 nan 8.230 nan 0.000 0.432 137 G N -0.423 108.416 108.800 0.065 0.000 2.446 137 G HA2 -0.347 3.614 3.960 0.001 0.000 0.217 137 G HA3 -0.347 3.614 3.960 0.001 0.000 0.217 137 G C 1.433 176.311 174.900 -0.036 0.000 1.168 137 G CA 1.035 46.186 45.100 0.085 0.000 0.771 137 G HN 0.350 nan 8.290 nan 0.000 0.551 138 E N 1.038 121.216 120.200 -0.036 0.000 2.051 138 E HA -0.014 4.337 4.350 0.001 0.000 0.192 138 E C 2.706 179.253 176.600 -0.088 0.000 0.991 138 E CA 1.593 57.966 56.400 -0.045 0.000 0.799 138 E CB -0.660 29.032 29.700 -0.013 0.000 0.748 138 E HN 0.292 nan 8.360 nan 0.000 0.449 139 A N 0.335 123.094 122.820 -0.102 0.000 1.908 139 A HA -0.223 4.098 4.320 0.001 0.000 0.218 139 A C 2.342 179.800 177.584 -0.209 0.000 1.181 139 A CA 2.102 54.069 52.037 -0.117 0.000 0.627 139 A CB -0.635 18.306 19.000 -0.097 0.000 0.818 139 A HN 0.389 nan 8.150 nan 0.000 0.445 140 M N -1.089 118.319 119.600 -0.320 0.000 2.117 140 M HA -0.153 4.327 4.480 0.001 0.000 0.262 140 M C 1.947 177.714 176.300 -0.888 0.000 1.065 140 M CA 1.845 56.676 55.300 -0.780 0.000 1.114 140 M CB -0.439 31.660 32.600 -0.836 0.000 1.361 140 M HN 0.400 nan 8.290 nan 0.000 0.408 141 D N 0.158 120.306 120.400 -0.420 0.000 2.097 141 D HA -0.125 4.515 4.640 0.001 0.000 0.195 141 D C 1.893 178.136 176.300 -0.095 0.000 0.989 141 D CA 1.221 55.109 54.000 -0.186 0.000 0.827 141 D CB 0.011 40.772 40.800 -0.065 0.000 0.966 141 D HN 0.065 nan 8.370 nan 0.000 0.456 142 V N 0.831 120.689 119.914 -0.093 0.000 2.295 142 V HA -0.215 3.905 4.120 0.001 0.000 0.246 142 V C 2.367 178.456 176.094 -0.009 0.000 1.049 142 V CA 1.950 64.229 62.300 -0.035 0.000 1.024 142 V CB -0.459 31.341 31.823 -0.038 0.000 0.648 142 V HN 0.270 nan 8.190 nan 0.000 0.447 143 E N -0.566 119.607 120.200 -0.044 0.000 2.072 143 E HA -0.159 4.192 4.350 0.001 0.000 0.191 143 E C 2.202 178.914 176.600 0.185 0.000 0.985 143 E CA 1.131 57.554 56.400 0.037 0.000 0.801 143 E CB -0.181 29.527 29.700 0.014 0.000 0.750 143 E HN 0.512 nan 8.360 nan 0.000 0.452 144 F N 1.576 121.540 119.950 0.023 0.000 2.171 144 F HA -0.152 4.375 4.527 0.001 0.000 0.300 144 F C 2.362 178.175 175.800 0.022 0.000 1.090 144 F CA 1.086 59.099 58.000 0.021 0.000 1.293 144 F CB -0.830 38.187 39.000 0.027 0.000 1.013 144 F HN 0.112 nan 8.300 nan 0.000 0.486 145 E N 0.239 120.568 120.200 0.215 0.000 2.107 145 E HA -0.166 4.185 4.350 0.001 0.000 0.191 145 E C 2.054 178.708 176.600 0.090 0.000 0.982 145 E CA 1.090 57.566 56.400 0.126 0.000 0.809 145 E CB 0.093 29.848 29.700 0.091 0.000 0.756 145 E HN 0.332 nan 8.360 nan 0.000 0.459 146 R N -0.618 119.932 120.500 0.084 0.000 2.307 146 R HA 0.227 4.567 4.340 0.001 0.000 0.200 146 R C 0.784 177.117 176.300 0.054 0.000 0.893 146 R CA -0.199 55.935 56.100 0.056 0.000 1.042 146 R CB 0.578 30.901 30.300 0.040 0.000 1.059 146 R HN -0.067 nan 8.270 nan 0.000 0.530 150 E N 0.992 121.156 120.200 -0.062 0.000 2.259 150 E HA 0.597 4.947 4.350 0.001 0.000 0.281 150 E C -1.122 175.372 176.600 -0.177 0.000 1.037 150 E CA -0.698 55.645 56.400 -0.095 0.000 0.854 150 E CB 1.184 30.841 29.700 -0.071 0.000 1.051 150 E HN 0.570 nan 8.360 nan 0.000 0.409 151 V N 3.317 123.090 119.914 -0.235 0.000 2.349 151 V HA 0.412 4.532 4.120 0.001 0.000 0.284 151 V C 0.521 176.442 176.094 -0.287 0.000 1.014 151 V CA -0.471 61.582 62.300 -0.413 0.000 0.826 151 V CB 0.907 32.366 31.823 -0.606 0.000 1.009 151 V HN 0.902 nan 8.190 nan 0.000 0.431 152 S N 3.254 118.805 115.700 -0.249 0.000 2.614 152 S HA 0.190 4.660 4.470 0.001 0.000 0.265 152 S C 1.075 175.575 174.600 -0.166 0.000 1.303 152 S CA -0.017 58.084 58.200 -0.166 0.000 1.000 152 S CB 1.347 64.474 63.200 -0.122 0.000 0.935 152 S HN 0.748 nan 8.310 nan 0.000 0.551 153 Q N 0.418 120.144 119.800 -0.124 0.000 2.096 153 Q HA -0.245 4.095 4.340 0.001 0.000 0.204 153 Q C 2.051 177.983 176.000 -0.114 0.000 0.982 153 Q CA 2.073 57.805 55.803 -0.118 0.000 0.850 153 Q CB -0.320 28.360 28.738 -0.097 0.000 0.901 153 Q HN 0.955 nan 8.270 nan 0.000 0.422 154 E N -0.168 119.975 120.200 -0.094 0.000 2.085 154 E HA -0.231 4.119 4.350 0.001 0.000 0.194 154 E C 2.011 178.564 176.600 -0.078 0.000 0.994 154 E CA 1.457 57.811 56.400 -0.078 0.000 0.801 154 E CB -0.099 29.565 29.700 -0.061 0.000 0.743 154 E HN 0.454 nan 8.360 nan 0.000 0.453 155 M N -0.038 119.508 119.600 -0.089 0.000 2.117 155 M HA -0.168 4.313 4.480 0.001 0.000 0.262 155 M C 2.281 178.623 176.300 0.070 0.000 1.065 155 M CA 1.089 56.367 55.300 -0.037 0.000 1.114 155 M CB 0.008 32.497 32.600 -0.184 0.000 1.361 155 M HN 0.066 nan 8.290 nan 0.000 0.408 156 V N 0.286 120.183 119.914 -0.028 0.000 2.358 156 V HA -0.239 3.881 4.120 0.001 0.000 0.246 156 V C 2.034 178.078 176.094 -0.082 0.000 1.047 156 V CA 1.875 64.191 62.300 0.026 0.000 1.035 156 V CB -0.790 30.968 31.823 -0.109 0.000 0.658 156 V HN 0.480 nan 8.190 nan 0.000 0.452 157 E N -0.027 120.084 120.200 -0.148 0.000 2.110 157 E HA -0.251 4.099 4.350 0.001 0.000 0.193 157 E C 2.422 178.985 176.600 -0.061 0.000 0.988 157 E CA 1.218 57.533 56.400 -0.142 0.000 0.804 157 E CB -0.211 29.433 29.700 -0.094 0.000 0.745 157 E HN 0.468 nan 8.360 nan 0.000 0.458 158 R N 0.779 121.213 120.500 -0.109 0.000 2.081 158 R HA -0.135 4.206 4.340 0.001 0.000 0.235 158 R C 2.446 178.551 176.300 -0.326 0.000 1.131 158 R CA 1.266 57.189 56.100 -0.295 0.000 0.960 158 R CB -0.168 29.902 30.300 -0.384 0.000 0.856 158 R HN 0.165 nan 8.270 nan 0.000 0.436 159 M N 0.055 119.616 119.600 -0.065 0.000 2.108 159 M HA -0.227 4.253 4.480 0.001 0.000 0.261 159 M C 1.431 177.855 176.300 0.207 0.000 1.066 159 M CA 1.810 57.141 55.300 0.052 0.000 1.107 159 M CB -0.500 32.203 32.600 0.171 0.000 1.356 159 M HN 0.166 nan 8.290 nan 0.000 0.406 160 Y N 0.375 120.682 120.300 0.012 0.000 2.181 160 Y HA -0.111 4.440 4.550 0.001 0.000 0.288 160 Y C 2.766 178.705 175.900 0.064 0.000 1.146 160 Y CA 1.565 59.694 58.100 0.049 0.000 1.164 160 Y CB -1.458 37.029 38.460 0.045 0.000 0.982 160 Y HN 0.395 nan 8.280 nan 0.000 0.515 161 A N -0.202 122.734 122.820 0.193 0.000 1.933 161 A HA -0.088 4.232 4.320 0.001 0.000 0.218 161 A C 0.992 178.770 177.584 0.323 0.000 1.175 161 A CA 0.801 52.937 52.037 0.165 0.000 0.628 161 A CB -0.861 18.185 19.000 0.078 0.000 0.814 161 A HN 0.163 nan 8.150 nan 0.000 0.444 165 G N 1.361 110.273 108.800 0.186 0.000 2.422 165 G HA2 0.102 4.062 3.960 0.001 0.000 0.218 165 G HA3 0.102 4.062 3.960 0.001 0.000 0.218 165 G C 1.671 176.650 174.900 0.132 0.000 1.146 165 G CA 1.317 46.517 45.100 0.167 0.000 0.769 165 G HN 0.664 nan 8.290 nan 0.000 0.547 166 A N 0.341 123.219 122.820 0.097 0.000 1.902 166 A HA 0.074 4.395 4.320 0.001 0.000 0.217 166 A C 2.315 179.901 177.584 0.004 0.000 1.181 166 A CA 1.582 53.636 52.037 0.028 0.000 0.623 166 A CB -0.383 18.588 19.000 -0.048 0.000 0.818 166 A HN 0.387 nan 8.150 nan 0.000 0.443 167 L N -1.673 119.520 121.223 -0.049 0.000 2.109 167 L HA 0.044 4.385 4.340 0.001 0.000 0.207 167 L C 2.075 178.894 176.870 -0.086 0.000 1.086 167 L CA 1.625 56.389 54.840 -0.127 0.000 0.760 167 L CB -0.826 41.091 42.059 -0.237 0.000 0.910 167 L HN 0.349 nan 8.230 nan 0.000 0.437 168 F N -0.205 119.759 119.950 0.024 0.000 2.186 168 F HA -0.113 4.414 4.527 0.001 0.000 0.299 168 F C 2.510 178.295 175.800 -0.025 0.000 1.090 168 F CA 1.097 59.114 58.000 0.027 0.000 1.307 168 F CB -1.270 37.748 39.000 0.030 0.000 1.019 168 F HN 0.164 nan 8.300 nan 0.000 0.489 169 A N -0.240 122.641 122.820 0.102 0.000 1.908 169 A HA -0.269 4.052 4.320 0.001 0.000 0.218 169 A C 2.142 179.800 177.584 0.123 0.000 1.181 169 A CA 1.746 53.797 52.037 0.024 0.000 0.627 169 A CB -1.434 17.581 19.000 0.025 0.000 0.818 169 A HN 0.399 nan 8.150 nan 0.000 0.445 170 F N 0.339 120.303 119.950 0.024 0.000 2.146 170 F HA -0.202 4.326 4.527 0.001 0.000 0.298 170 F C 2.448 178.299 175.800 0.086 0.000 1.096 170 F CA 1.580 59.599 58.000 0.033 0.000 1.275 170 F CB -0.581 38.406 39.000 -0.023 0.000 1.008 170 F HN 0.302 nan 8.300 nan 0.000 0.480 171 C N 0.158 119.535 119.300 0.127 0.000 2.413 171 C HA -0.187 4.273 4.460 0.001 0.000 0.277 171 C C 2.652 177.688 174.990 0.076 0.000 1.265 171 C CA 0.860 59.924 59.018 0.077 0.000 1.752 171 C CB -1.717 26.149 27.740 0.210 0.000 1.998 171 C HN 0.483 nan 8.230 nan 0.000 0.489 172 F N 1.086 120.978 119.950 -0.097 0.000 2.206 172 F HA -0.085 4.442 4.527 0.001 0.000 0.298 172 F C 2.681 178.400 175.800 -0.135 0.000 1.090 172 F CA 1.533 59.462 58.000 -0.119 0.000 1.323 172 F CB -0.814 38.107 39.000 -0.132 0.000 1.028 172 F HN 0.094 nan 8.300 nan 0.000 0.492 173 S N -0.377 115.336 115.700 0.021 0.000 2.362 173 S HA -0.048 4.422 4.470 0.001 0.000 0.221 173 S C 2.371 176.884 174.600 -0.144 0.000 1.032 173 S CA 0.869 59.044 58.200 -0.041 0.000 0.973 173 S CB -0.616 62.541 63.200 -0.072 0.000 0.849 173 S HN 0.309 nan 8.310 nan 0.000 0.465 174 A N 2.306 124.875 122.820 -0.418 0.000 1.908 174 A HA -0.045 4.276 4.320 0.001 0.000 0.218 174 A C -0.213 177.249 177.584 -0.203 0.000 1.181 174 A CA 1.570 53.313 52.037 -0.490 0.000 0.627 174 A CB -1.838 16.624 19.000 -0.897 0.000 0.818 174 A HN 0.385 nan 8.150 nan 0.000 0.445 175 P HA -0.112 nan 4.420 nan 0.000 0.217 175 P C 1.022 178.308 177.300 -0.024 0.000 1.150 175 P CA 0.909 63.979 63.100 -0.050 0.000 0.832 175 P CB -0.154 31.531 31.700 -0.026 0.000 0.787 176 F N -0.775 119.111 119.950 -0.107 0.000 2.134 176 F HA -0.116 4.412 4.527 0.001 0.000 0.299 176 F C 2.266 178.030 175.800 -0.061 0.000 1.097 176 F CA 1.169 59.135 58.000 -0.056 0.000 1.264 176 F CB -1.243 37.761 39.000 0.006 0.000 1.001 176 F HN -0.181 nan 8.300 nan 0.000 0.479 177 I N -0.525 120.079 120.570 0.057 0.000 2.208 177 I HA -0.256 3.915 4.170 0.001 0.000 0.245 177 I C 1.368 177.442 176.117 -0.073 0.000 1.097 177 I CA 0.625 61.889 61.300 -0.060 0.000 1.363 177 I CB -0.564 37.306 38.000 -0.216 0.000 1.051 177 I HN -0.060 nan 8.210 nan 0.000 0.413 183 H N 1.378 120.474 119.070 0.045 0.000 2.652 183 H HA 0.291 4.848 4.556 0.001 0.000 0.274 183 H C 0.139 175.401 175.328 -0.110 0.000 1.021 183 H CA 0.010 56.025 56.048 -0.054 0.000 1.187 183 H CB -0.118 29.645 29.762 0.003 0.000 1.505 183 H HN 0.197 nan 8.280 nan 0.000 0.530 189 L N 1.225 122.343 121.223 -0.175 0.000 2.046 189 L HA 0.125 4.466 4.340 0.001 0.000 0.208 189 L C 2.242 178.783 176.870 -0.549 0.000 1.077 189 L CA 2.583 57.295 54.840 -0.214 0.000 0.747 189 L CB -1.152 40.884 42.059 -0.038 0.000 0.896 189 L HN 0.450 nan 8.230 nan 0.000 0.432 190 G N -1.628 106.640 108.800 -0.886 0.000 2.408 190 G HA2 -0.216 3.744 3.960 0.001 0.000 0.217 190 G HA3 -0.216 3.744 3.960 0.001 0.000 0.217 190 G C 0.956 175.537 174.900 -0.531 0.000 1.150 190 G CA 0.283 44.498 45.100 -1.475 0.000 0.776 190 G HN 0.449 nan 8.290 nan 0.000 0.542 194 G N 1.143 109.810 108.800 -0.221 0.000 2.418 194 G HA2 -0.125 3.835 3.960 0.001 0.000 0.217 194 G HA3 -0.125 3.835 3.960 0.001 0.000 0.217 194 G C 1.446 176.343 174.900 -0.005 0.000 1.158 194 G CA 1.582 46.628 45.100 -0.090 0.000 0.771 194 G HN 0.316 nan 8.290 nan 0.000 0.545 195 V N 1.665 121.562 119.914 -0.029 0.000 2.287 195 V HA -0.172 3.948 4.120 0.001 0.000 0.248 195 V C 3.347 179.483 176.094 0.069 0.000 1.053 195 V CA 2.114 64.464 62.300 0.082 0.000 1.027 195 V CB -1.002 30.844 31.823 0.039 0.000 0.646 195 V HN 0.474 nan 8.190 nan 0.000 0.447 196 A N -0.634 122.159 122.820 -0.045 0.000 1.908 196 A HA -0.256 4.064 4.320 0.001 0.000 0.218 196 A C 2.125 179.511 177.584 -0.329 0.000 1.181 196 A CA 2.095 54.016 52.037 -0.193 0.000 0.627 196 A CB -0.758 18.205 19.000 -0.061 0.000 0.818 196 A HN 0.520 nan 8.150 nan 0.000 0.445 197 F N 0.393 120.100 119.950 -0.405 0.000 2.095 197 F HA -0.226 4.301 4.527 0.000 0.000 0.298 197 F C 2.491 178.234 175.800 -0.096 0.000 1.104 197 F CA 2.351 60.179 58.000 -0.287 0.000 1.232 197 F CB -0.254 38.415 39.000 -0.552 0.000 0.987 197 F HN 0.312 nan 8.300 nan 0.000 0.475 198 Q N 0.893 120.775 119.800 0.138 0.000 2.050 198 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 198 Q C 2.057 178.054 176.000 -0.005 0.000 0.980 198 Q CA 2.284 58.101 55.803 0.022 0.000 0.840 198 Q CB -0.634 27.993 28.738 -0.184 0.000 0.898 198 Q HN 0.615 nan 8.270 nan 0.000 0.424 199 I N -0.428 120.172 120.570 0.050 0.000 2.163 199 I HA -0.308 3.862 4.170 0.001 0.000 0.243 199 I C 1.660 177.760 176.117 -0.029 0.000 1.085 199 I CA 1.218 62.539 61.300 0.034 0.000 1.347 199 I CB -0.399 37.557 38.000 -0.073 0.000 1.044 199 I HN 0.227 nan 8.210 nan 0.000 0.408 200 Y N 0.778 121.034 120.300 -0.074 0.000 2.274 200 Y HA -0.242 4.308 4.550 0.000 0.000 0.290 200 Y C 2.324 178.119 175.900 -0.175 0.000 1.145 200 Y CA 0.915 58.924 58.100 -0.151 0.000 1.203 200 Y CB -0.964 37.353 38.460 -0.238 0.000 0.984 200 Y HN 0.203 nan 8.280 nan 0.000 0.533 201 D N -0.030 120.333 120.400 -0.061 0.000 2.097 201 D HA -0.151 4.489 4.640 0.001 0.000 0.195 201 D C 1.703 177.989 176.300 -0.023 0.000 0.989 201 D CA 1.474 55.429 54.000 -0.075 0.000 0.827 201 D CB -0.295 40.466 40.800 -0.065 0.000 0.966 201 D HN 0.263 nan 8.370 nan 0.000 0.456 202 D N 0.141 120.545 120.400 0.007 0.000 2.104 202 D HA -0.090 4.551 4.640 0.001 0.000 0.194 202 D C 1.180 177.484 176.300 0.006 0.000 0.994 202 D CA 0.459 54.477 54.000 0.029 0.000 0.830 202 D CB -0.228 40.626 40.800 0.089 0.000 0.959 202 D HN 0.237 nan 8.370 nan 0.000 0.452 206 I N 1.427 121.900 120.570 -0.162 0.000 2.142 206 I HA -0.172 3.998 4.170 0.001 0.000 0.240 206 I C 2.365 178.078 176.117 -0.672 0.000 1.078 206 I CA 1.060 62.198 61.300 -0.270 0.000 1.343 206 I CB -0.161 37.732 38.000 -0.179 0.000 1.046 206 I HN -0.036 nan 8.210 nan 0.000 0.405 207 L N 0.487 121.345 121.223 -0.608 0.000 2.079 207 L HA -0.174 4.166 4.340 0.001 0.000 0.210 207 L C 2.664 179.210 176.870 -0.539 0.000 1.081 207 L CA 1.648 56.033 54.840 -0.758 0.000 0.752 207 L CB -1.205 40.657 42.059 -0.329 0.000 0.896 207 L HN 0.359 nan 8.230 nan 0.000 0.433 208 G N -0.293 108.329 108.800 -0.296 0.000 2.408 208 G HA2 -0.279 3.681 3.960 0.001 0.000 0.217 208 G HA3 -0.279 3.681 3.960 0.001 0.000 0.217 208 G C 1.770 176.613 174.900 -0.095 0.000 1.150 208 G CA 0.921 45.935 45.100 -0.145 0.000 0.776 208 G HN 0.509 nan 8.290 nan 0.000 0.542 209 S N 0.177 115.799 115.700 -0.129 0.000 2.440 209 S HA 0.026 4.497 4.470 0.001 0.000 0.238 209 S C 1.072 175.782 174.600 0.183 0.000 1.010 209 S CA 0.262 58.468 58.200 0.011 0.000 0.972 209 S CB -0.454 62.761 63.200 0.026 0.000 0.774 209 S HN 0.034 nan 8.310 nan 0.000 0.501 225 T N 1.425 116.071 114.554 0.154 0.000 2.930 225 T HA 0.706 5.057 4.350 0.001 0.000 0.290 225 T C 0.503 175.249 174.700 0.078 0.000 1.052 225 T CA -0.610 61.623 62.100 0.221 0.000 1.017 225 T CB 2.173 71.160 68.868 0.198 0.000 1.137 225 T HN 0.355 nan 8.240 nan 0.000 0.511 226 L N 1.794 123.014 121.223 -0.004 0.000 2.093 226 L HA 0.198 4.539 4.340 0.001 0.000 0.208 226 L C 1.271 178.108 176.870 -0.055 0.000 1.085 226 L CA 1.237 55.965 54.840 -0.186 0.000 0.755 226 L CB -0.644 41.160 42.059 -0.425 0.000 0.904 226 L HN 0.692 nan 8.230 nan 0.000 0.435 231 G N 0.653 109.440 108.800 -0.023 0.000 2.690 231 G HA2 -0.083 3.877 3.960 0.001 0.000 0.686 231 G HA3 -0.083 3.877 3.960 0.001 0.000 0.686 231 G C 0.086 174.982 174.900 -0.006 0.000 1.277 231 G CA -0.107 44.988 45.100 -0.009 0.000 0.799 231 G HN 0.678 nan 8.290 nan 0.000 0.613 232 I N 0.551 121.125 120.570 0.007 0.000 2.163 232 I HA -0.125 4.045 4.170 0.001 0.000 0.243 232 I C 2.089 178.209 176.117 0.005 0.000 1.085 232 I CA 1.992 63.300 61.300 0.013 0.000 1.347 232 I CB -0.204 37.811 38.000 0.025 0.000 1.044 232 I HN 0.755 nan 8.210 nan 0.000 0.408 236 R N 0.751 121.237 120.500 -0.024 0.000 2.081 236 R HA -0.130 4.210 4.340 0.001 0.000 0.235 236 R C 1.787 178.081 176.300 -0.010 0.000 1.131 236 R CA 2.024 58.130 56.100 0.011 0.000 0.960 236 R CB -0.207 30.124 30.300 0.050 0.000 0.856 236 R HN 0.719 nan 8.270 nan 0.000 0.436 237 E N 0.004 120.184 120.200 -0.033 0.000 2.085 237 E HA -0.242 4.108 4.350 0.001 0.000 0.194 237 E C 2.103 178.636 176.600 -0.112 0.000 0.994 237 E CA 1.881 58.249 56.400 -0.053 0.000 0.801 237 E CB -0.104 29.562 29.700 -0.056 0.000 0.743 237 E HN 0.388 nan 8.360 nan 0.000 0.453 238 M N 0.341 119.842 119.600 -0.165 0.000 2.086 238 M HA -0.175 4.305 4.480 0.001 0.000 0.261 238 M C 2.540 178.653 176.300 -0.312 0.000 1.067 238 M CA 1.567 56.681 55.300 -0.310 0.000 1.116 238 M CB -0.298 32.134 32.600 -0.280 0.000 1.348 238 M HN 0.146 nan 8.290 nan 0.000 0.407 239 A N 0.094 122.798 122.820 -0.192 0.000 1.883 239 A HA -0.123 4.197 4.320 0.001 0.000 0.217 239 A C 1.011 178.575 177.584 -0.032 0.000 1.186 239 A CA 1.415 53.316 52.037 -0.226 0.000 0.624 239 A CB -0.785 17.812 19.000 -0.671 0.000 0.822 239 A HN 0.353 nan 8.150 nan 0.000 0.444 243 Y N 1.827 122.253 120.300 0.210 0.000 2.242 243 Y HA -0.151 4.400 4.550 0.001 0.000 0.291 243 Y C 2.454 178.460 175.900 0.177 0.000 1.137 243 Y CA 2.509 60.735 58.100 0.211 0.000 1.181 243 Y CB 0.184 38.789 38.460 0.242 0.000 0.989 243 Y HN 0.168 nan 8.280 nan 0.000 0.527 244 E N 0.654 121.047 120.200 0.322 0.000 2.077 244 E HA -0.206 4.144 4.350 0.001 0.000 0.193 244 E C 1.876 178.556 176.600 0.135 0.000 0.989 244 E CA 1.949 58.472 56.400 0.205 0.000 0.800 244 E CB -0.190 29.597 29.700 0.145 0.000 0.746 244 E HN 0.585 nan 8.360 nan 0.000 0.452 245 E N -0.533 119.745 120.200 0.132 0.000 2.058 245 E HA -0.179 4.172 4.350 0.001 0.000 0.194 245 E C 2.163 178.802 176.600 0.066 0.000 0.997 245 E CA 1.587 58.046 56.400 0.098 0.000 0.801 245 E CB -0.108 29.668 29.700 0.127 0.000 0.746 245 E HN 0.121 nan 8.360 nan 0.000 0.450 246 V N 1.654 121.601 119.914 0.055 0.000 2.287 246 V HA -0.209 3.912 4.120 0.001 0.000 0.248 246 V C 1.642 177.744 176.094 0.013 0.000 1.053 246 V CA 1.136 63.451 62.300 0.026 0.000 1.027 246 V CB -0.499 31.313 31.823 -0.019 0.000 0.646 246 V HN 0.169 nan 8.190 nan 0.000 0.447 250 I N 2.071 122.615 120.570 -0.044 0.000 2.179 250 I HA -0.052 4.119 4.170 0.001 0.000 0.242 250 I C 2.397 178.424 176.117 -0.149 0.000 1.088 250 I CA 2.073 63.314 61.300 -0.099 0.000 1.357 250 I CB -0.831 37.097 38.000 -0.121 0.000 1.051 250 I HN 0.473 nan 8.210 nan 0.000 0.409 251 E N 1.112 121.239 120.200 -0.121 0.000 2.077 251 E HA -0.222 4.129 4.350 0.001 0.000 0.193 251 E C 2.313 178.825 176.600 -0.146 0.000 0.989 251 E CA 1.876 58.181 56.400 -0.158 0.000 0.800 251 E CB 0.074 29.763 29.700 -0.018 0.000 0.746 251 E HN 0.508 nan 8.360 nan 0.000 0.452 252 S N 0.188 115.848 115.700 -0.067 0.000 2.419 252 S HA -0.123 4.347 4.470 0.001 0.000 0.233 252 S C 1.571 176.143 174.600 -0.047 0.000 1.016 252 S CA 0.919 59.098 58.200 -0.035 0.000 0.974 252 S CB -0.102 63.093 63.200 -0.008 0.000 0.786 252 S HN 0.240 nan 8.310 nan 0.000 0.492 253 E N 0.937 121.095 120.200 -0.069 0.000 2.502 253 E HA 0.167 4.518 4.350 0.001 0.000 0.194 253 E C 1.331 177.856 176.600 -0.124 0.000 1.062 253 E CA 0.529 56.909 56.400 -0.033 0.000 0.867 253 E CB -0.237 29.495 29.700 0.053 0.000 0.888 253 E HN 0.756 nan 8.360 nan 0.000 0.510 254 G N 1.803 110.423 108.800 -0.300 0.000 2.160 254 G HA2 -0.283 3.677 3.960 0.001 0.000 0.251 254 G HA3 -0.283 3.677 3.960 0.001 0.000 0.251 254 G C 0.287 174.783 174.900 -0.673 0.000 1.008 254 G CA 0.161 44.923 45.100 -0.563 0.000 0.724 254 G HN 0.260 nan 8.290 nan 0.000 0.514 255 L N 0.447 121.353 121.223 -0.528 0.000 2.466 255 L HA 0.421 4.761 4.340 0.001 0.000 0.248 255 L C 1.566 178.280 176.870 -0.259 0.000 1.240 255 L CA -0.875 53.792 54.840 -0.288 0.000 1.180 255 L CB -0.339 41.627 42.059 -0.156 0.000 1.413 255 L HN 0.076 nan 8.230 nan 0.000 0.406 256 F N 0.317 120.315 119.950 0.079 0.000 2.206 256 F HA -0.041 4.486 4.527 0.001 0.000 0.298 256 F C 2.428 178.369 175.800 0.236 0.000 1.090 256 F CA 0.951 59.057 58.000 0.177 0.000 1.323 256 F CB -0.261 38.835 39.000 0.160 0.000 1.028 256 F HN 0.293 nan 8.300 nan 0.000 0.492 257 R N -0.460 120.191 120.500 0.252 0.000 2.081 257 R HA -0.106 4.234 4.340 0.001 0.000 0.235 257 R C 2.063 178.471 176.300 0.180 0.000 1.131 257 R CA 1.898 58.108 56.100 0.183 0.000 0.960 257 R CB -1.061 29.294 30.300 0.093 0.000 0.856 257 R HN 0.197 nan 8.270 nan 0.000 0.436 258 T N 1.765 116.364 114.554 0.074 0.000 2.777 258 T HA -0.110 4.240 4.350 0.001 0.000 0.266 258 T C 1.738 176.443 174.700 0.008 0.000 1.040 258 T CA 0.925 63.011 62.100 -0.024 0.000 1.141 258 T CB -0.210 68.567 68.868 -0.150 0.000 0.868 258 T HN 0.063 nan 8.240 nan 0.000 0.444 259 L N 0.531 121.784 121.223 0.049 0.000 2.012 259 L HA -0.013 4.327 4.340 0.001 0.000 0.210 259 L C 1.955 178.838 176.870 0.021 0.000 1.073 259 L CA 1.784 56.634 54.840 0.017 0.000 0.748 259 L CB -0.835 41.239 42.059 0.025 0.000 0.891 259 L HN 0.170 nan 8.230 nan 0.000 0.431 260 F N -1.365 118.648 119.950 0.104 0.000 2.186 260 F HA -0.167 4.360 4.527 0.001 0.000 0.299 260 F C 2.224 178.107 175.800 0.138 0.000 1.090 260 F CA 1.351 59.420 58.000 0.115 0.000 1.307 260 F CB -0.680 38.373 39.000 0.090 0.000 1.019 260 F HN 0.141 nan 8.300 nan 0.000 0.489 261 L N 0.000 121.393 121.223 0.282 0.000 2.012 261 L HA -0.105 4.235 4.340 0.001 0.000 0.210 261 L C 1.060 178.019 176.870 0.148 0.000 1.073 261 L CA 1.516 56.462 54.840 0.177 0.000 0.748 261 L CB -0.633 41.449 42.059 0.037 0.000 0.891 261 L HN -0.079 nan 8.230 nan 0.000 0.431 268 M N 0.715 120.284 119.600 -0.052 0.000 2.108 268 M HA -0.145 4.335 4.480 0.001 0.000 0.261 268 M C 1.996 178.223 176.300 -0.122 0.000 1.066 268 M CA 1.774 57.041 55.300 -0.054 0.000 1.107 268 M CB -0.203 32.391 32.600 -0.010 0.000 1.356 268 M HN 0.116 nan 8.290 nan 0.000 0.406 269 V N 0.399 120.187 119.914 -0.210 0.000 2.343 269 V HA -0.254 3.866 4.120 0.001 0.000 0.247 269 V C 2.025 177.940 176.094 -0.299 0.000 1.051 269 V CA 1.939 64.038 62.300 -0.336 0.000 1.036 269 V CB -0.757 30.674 31.823 -0.653 0.000 0.654 269 V HN 0.489 nan 8.190 nan 0.000 0.451 270 E N -0.222 119.822 120.200 -0.261 0.000 2.204 270 E HA -0.207 4.143 4.350 0.001 0.000 0.194 270 E C 1.981 178.509 176.600 -0.121 0.000 0.989 270 E CA 1.085 57.371 56.400 -0.191 0.000 0.824 270 E CB -0.072 29.535 29.700 -0.156 0.000 0.756 270 E HN 0.680 nan 8.360 nan 0.000 0.477 271 E N 0.315 120.454 120.200 -0.100 0.000 2.489 271 E HA 0.021 4.372 4.350 0.001 0.000 0.193 271 E C 0.386 176.950 176.600 -0.059 0.000 1.057 271 E CA -0.166 56.197 56.400 -0.062 0.000 0.866 271 E CB 0.306 29.981 29.700 -0.041 0.000 0.916 271 E HN 0.109 nan 8.360 nan 0.000 0.500 272 R N 0.000 120.450 120.500 -0.083 0.000 2.786 272 R HA 0.000 4.340 4.340 0.001 0.000 0.208 272 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 272 R CB 0.000 30.240 30.300 -0.101 0.000 0.687 272 R HN 0.000 nan 8.270 nan 0.000 0.535