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 3ek5_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAMSELSYRR ILLKLSGEAL MGDGDYGIDP KVINRLAHEV IEAQQAGAQV DATA SEQUENCE ALVIGGGNIF RGAGLAASGM DRVTGDHMGM LATVINALAM QDALEKLGAK DATA SEQUENCE VRVMSAIKIN DVCEDFIRRR AIRHLEKGRI AIFAAGTGNP FFTTDSGAAL DATA SEQUENCE RAIEIGADLL LKATKVDGVY DKDPKKHSDA VRYDSLTYDE VIMQGLEVMD DATA SEQUENCE TAAFALARDS DLPLRIFGMS EPGVLLRILH GAQIGTLVQG RS 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.548 175.510 0.063 0.000 1.280 -1 N CA 0.000 53.109 53.050 0.099 0.000 0.885 -1 N CB 0.000 38.523 38.487 0.061 0.000 1.341 0 A N 1.509 124.340 122.820 0.019 0.000 2.522 0 A HA 0.103 4.421 4.320 -0.003 0.000 0.256 0 A C 1.319 178.918 177.584 0.024 0.000 1.086 0 A CA 0.266 52.304 52.037 0.003 0.000 0.763 0 A CB 0.011 18.992 19.000 -0.031 0.000 1.024 0 A HN 0.273 nan 8.150 nan 0.000 0.502 1 M N 2.846 122.464 119.600 0.030 0.000 2.629 1 M HA -0.133 4.346 4.480 -0.003 0.000 0.257 1 M C 2.039 178.354 176.300 0.025 0.000 1.071 1 M CA 1.514 56.837 55.300 0.039 0.000 1.077 1 M CB -0.282 32.336 32.600 0.030 0.000 1.423 1 M HN 1.006 nan 8.290 nan 0.000 0.508 2 S N -0.702 115.000 115.700 0.003 0.000 2.522 2 S HA -0.050 4.419 4.470 -0.003 0.000 0.227 2 S C 1.275 175.862 174.600 -0.022 0.000 0.986 2 S CA 0.514 58.707 58.200 -0.012 0.000 0.929 2 S CB -0.254 62.934 63.200 -0.021 0.000 0.769 2 S HN 0.542 nan 8.310 nan 0.000 0.529 3 E N 0.612 120.795 120.200 -0.028 0.000 2.478 3 E HA 0.220 4.568 4.350 -0.003 0.000 0.194 3 E C -0.205 176.457 176.600 0.103 0.000 1.045 3 E CA -0.152 56.208 56.400 -0.067 0.000 0.868 3 E CB -0.001 29.483 29.700 -0.360 0.000 0.885 3 E HN 0.532 nan 8.360 nan 0.000 0.505 4 L N 1.665 122.959 121.223 0.118 0.000 2.500 4 L HA 0.018 4.356 4.340 -0.003 0.000 0.272 4 L C 0.978 177.858 176.870 0.017 0.000 1.149 4 L CA -0.105 54.807 54.840 0.121 0.000 0.897 4 L CB 0.925 43.035 42.059 0.084 0.000 1.178 4 L HN 0.055 nan 8.230 nan 0.000 0.473 5 S N 2.493 118.180 115.700 -0.021 0.000 2.528 5 S HA 0.095 4.564 4.470 -0.003 0.000 0.219 5 S C -0.446 173.825 174.600 -0.548 0.000 0.985 5 S CA 0.460 58.495 58.200 -0.274 0.000 0.914 5 S CB 0.033 63.033 63.200 -0.334 0.000 0.776 5 S HN 0.422 nan 8.310 nan 0.000 0.526 6 Y N -0.385 119.914 120.300 -0.001 0.000 2.433 6 Y HA 0.531 5.079 4.550 -0.003 0.000 0.337 6 Y C 0.622 176.519 175.900 -0.006 0.000 1.026 6 Y CA -1.187 56.908 58.100 -0.009 0.000 1.037 6 Y CB 1.335 39.779 38.460 -0.027 0.000 1.245 6 Y HN -0.234 nan 8.280 nan 0.000 0.443 7 R N 1.642 122.232 120.500 0.150 0.000 2.074 7 R HA 0.244 4.582 4.340 -0.003 0.000 0.218 7 R C -0.029 176.318 176.300 0.079 0.000 1.137 7 R CA 0.852 57.005 56.100 0.089 0.000 0.998 7 R CB 0.333 30.669 30.300 0.060 0.000 0.895 7 R HN 0.671 nan 8.270 nan 0.000 0.442 8 R N 1.294 121.846 120.500 0.086 0.000 2.343 8 R HA 0.405 4.744 4.340 -0.003 0.000 0.320 8 R C -0.817 175.519 176.300 0.061 0.000 0.956 8 R CA -0.571 55.570 56.100 0.068 0.000 0.836 8 R CB 0.624 30.967 30.300 0.071 0.000 1.151 8 R HN 0.391 nan 8.270 nan 0.000 0.450 9 I N 1.315 121.906 120.570 0.034 0.000 2.892 9 I HA 0.578 4.746 4.170 -0.003 0.000 0.306 9 I C -1.620 174.509 176.117 0.019 0.000 1.078 9 I CA -1.363 59.936 61.300 -0.001 0.000 1.032 9 I CB 2.248 40.212 38.000 -0.059 0.000 1.229 9 I HN 0.551 nan 8.210 nan 0.000 0.435 10 L N 4.719 125.953 121.223 0.019 0.000 2.376 10 L HA 0.596 4.934 4.340 -0.003 0.000 0.275 10 L C -1.578 175.312 176.870 0.035 0.000 0.987 10 L CA -0.844 54.028 54.840 0.053 0.000 0.828 10 L CB 1.781 43.902 42.059 0.103 0.000 1.249 10 L HN 0.708 nan 8.230 nan 0.000 0.409 11 L N 5.807 127.052 121.223 0.038 0.000 2.307 11 L HA 0.568 4.906 4.340 -0.003 0.000 0.284 11 L C -0.964 175.946 176.870 0.067 0.000 1.023 11 L CA 0.006 54.880 54.840 0.058 0.000 0.810 11 L CB 1.163 43.253 42.059 0.052 0.000 1.231 11 L HN 0.526 nan 8.230 nan 0.000 0.423 12 K N 5.448 125.897 120.400 0.083 0.000 2.376 12 K HA 0.618 4.936 4.320 -0.003 0.000 0.257 12 K C -1.916 174.712 176.600 0.046 0.000 0.939 12 K CA -0.488 55.838 56.287 0.065 0.000 0.809 12 K CB 1.307 33.848 32.500 0.069 0.000 1.121 12 K HN 0.674 nan 8.250 nan 0.000 0.425 13 L N 1.421 122.660 121.223 0.026 0.000 2.350 13 L HA 0.417 4.755 4.340 -0.003 0.000 0.260 13 L C 0.094 176.966 176.870 0.003 0.000 1.015 13 L CA -0.775 54.066 54.840 0.000 0.000 0.821 13 L CB 1.863 43.917 42.059 -0.010 0.000 1.370 13 L HN 0.706 nan 8.230 nan 0.000 0.416 14 S N -0.476 115.219 115.700 -0.008 0.000 2.584 14 S HA 0.355 4.823 4.470 -0.003 0.000 0.273 14 S C 1.228 175.824 174.600 -0.008 0.000 1.311 14 S CA -0.083 58.116 58.200 -0.002 0.000 1.034 14 S CB 1.317 64.514 63.200 -0.005 0.000 0.939 14 S HN 0.839 nan 8.310 nan 0.000 0.513 15 G N 1.720 110.518 108.800 -0.003 0.000 2.475 15 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.220 15 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.220 15 G C 1.000 175.881 174.900 -0.033 0.000 1.125 15 G CA 0.955 46.045 45.100 -0.016 0.000 0.755 15 G HN 0.803 nan 8.290 nan 0.000 0.565 16 E N 0.703 120.887 120.200 -0.027 0.000 2.265 16 E HA 0.059 4.408 4.350 -0.003 0.000 0.196 16 E C 2.698 179.278 176.600 -0.034 0.000 0.996 16 E CA 0.902 57.282 56.400 -0.034 0.000 0.832 16 E CB -0.366 29.320 29.700 -0.023 0.000 0.756 16 E HN 0.421 nan 8.360 nan 0.000 0.491 17 A N 0.706 123.507 122.820 -0.032 0.000 1.902 17 A HA -0.150 4.169 4.320 -0.003 0.000 0.217 17 A C 2.030 179.596 177.584 -0.029 0.000 1.181 17 A CA 1.071 53.089 52.037 -0.033 0.000 0.623 17 A CB -0.631 18.347 19.000 -0.037 0.000 0.818 17 A HN 0.248 nan 8.150 nan 0.000 0.443 18 L N -1.189 120.016 121.223 -0.031 0.000 2.549 18 L HA -0.117 4.221 4.340 -0.003 0.000 0.230 18 L C 2.550 179.400 176.870 -0.033 0.000 1.162 18 L CA 0.664 55.486 54.840 -0.030 0.000 0.834 18 L CB -0.483 41.555 42.059 -0.035 0.000 0.947 18 L HN 0.467 nan 8.230 nan 0.000 0.452 19 M N -0.815 118.762 119.600 -0.037 0.000 2.200 19 M HA -0.014 4.464 4.480 -0.003 0.000 0.265 19 M C 1.715 178.007 176.300 -0.014 0.000 1.066 19 M CA 1.232 56.513 55.300 -0.032 0.000 1.127 19 M CB -0.231 32.347 32.600 -0.035 0.000 1.379 19 M HN 0.443 nan 8.290 nan 0.000 0.420 20 G N 1.241 110.033 108.800 -0.014 0.000 2.596 20 G HA2 -0.423 3.535 3.960 -0.003 0.000 0.304 20 G HA3 -0.423 3.535 3.960 -0.003 0.000 0.304 20 G C 0.168 175.066 174.900 -0.004 0.000 1.189 20 G CA 0.791 45.886 45.100 -0.008 0.000 0.986 20 G HN 0.565 nan 8.290 nan 0.000 0.548 21 D N 1.166 121.566 120.400 0.001 0.000 2.301 21 D HA 0.363 5.001 4.640 -0.003 0.000 0.206 21 D C 1.674 177.980 176.300 0.010 0.000 0.979 21 D CA 1.226 55.228 54.000 0.004 0.000 0.874 21 D CB -0.971 39.831 40.800 0.003 0.000 0.968 21 D HN 0.940 nan 8.370 nan 0.000 0.510 22 G N 0.053 108.863 108.800 0.017 0.000 2.712 22 G HA2 0.090 4.048 3.960 -0.003 0.000 0.258 22 G HA3 0.090 4.048 3.960 -0.003 0.000 0.258 22 G C 0.117 175.041 174.900 0.040 0.000 1.241 22 G CA -0.281 44.839 45.100 0.032 0.000 0.923 22 G HN 0.010 nan 8.290 nan 0.000 0.548 23 D N -1.524 118.917 120.400 0.069 0.000 2.431 23 D HA 0.181 4.820 4.640 -0.003 0.000 0.213 23 D C -0.790 175.610 176.300 0.166 0.000 1.130 23 D CA 0.397 54.445 54.000 0.081 0.000 0.834 23 D CB 0.639 41.477 40.800 0.063 0.000 0.985 23 D HN 0.267 nan 8.370 nan 0.000 0.504 24 Y N -0.222 120.072 120.300 -0.010 0.000 2.565 24 Y HA 0.369 4.916 4.550 -0.004 0.000 0.330 24 Y C 0.652 176.552 175.900 0.000 0.000 1.150 24 Y CA 0.123 58.219 58.100 -0.007 0.000 1.055 24 Y CB 1.082 39.537 38.460 -0.009 0.000 1.337 24 Y HN 0.140 nan 8.280 nan 0.000 0.457 25 G N 3.453 111.852 108.800 -0.668 0.000 2.566 25 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.280 25 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.280 25 G C -1.027 173.789 174.900 -0.140 0.000 1.225 25 G CA 0.080 44.958 45.100 -0.370 0.000 0.966 25 G HN 0.857 nan 8.290 nan 0.000 0.560 26 I N 1.174 121.715 120.570 -0.048 0.000 2.406 26 I HA 0.297 4.465 4.170 -0.003 0.000 0.290 26 I C -0.801 175.314 176.117 -0.003 0.000 0.999 26 I CA -0.616 60.667 61.300 -0.029 0.000 1.124 26 I CB 1.807 39.795 38.000 -0.020 0.000 1.289 26 I HN 0.466 nan 8.210 nan 0.000 0.441 27 D N 9.409 129.806 120.400 -0.006 0.000 2.325 27 D HA 0.174 4.813 4.640 -0.003 0.000 0.251 27 D C -1.513 174.789 176.300 0.002 0.000 1.196 27 D CA -2.152 51.849 54.000 0.003 0.000 0.866 27 D CB 1.705 42.505 40.800 0.001 0.000 1.101 27 D HN 0.247 nan 8.370 nan 0.000 0.476 28 P HA -0.135 nan 4.420 nan 0.000 0.222 28 P C 1.230 178.532 177.300 0.004 0.000 1.147 28 P CA 0.474 63.577 63.100 0.005 0.000 0.790 28 P CB 0.556 32.259 31.700 0.006 0.000 0.780 29 K N 0.311 120.713 120.400 0.003 0.000 2.026 29 K HA -0.053 4.265 4.320 -0.003 0.000 0.208 29 K C 2.040 178.643 176.600 0.005 0.000 1.048 29 K CA 0.937 57.225 56.287 0.002 0.000 0.929 29 K CB -0.947 31.554 32.500 0.002 0.000 0.713 29 K HN 0.015 nan 8.250 nan 0.000 0.439 30 V N 1.381 121.298 119.914 0.004 0.000 2.307 30 V HA -0.228 3.890 4.120 -0.003 0.000 0.245 30 V C 2.415 178.514 176.094 0.008 0.000 1.045 30 V CA 1.428 63.731 62.300 0.005 0.000 1.024 30 V CB -0.354 31.468 31.823 -0.003 0.000 0.651 30 V HN 0.237 nan 8.190 nan 0.000 0.449 31 I N 0.799 121.372 120.570 0.005 0.000 2.264 31 I HA -0.240 3.928 4.170 -0.003 0.000 0.248 31 I C 2.160 178.286 176.117 0.016 0.000 1.111 31 I CA 1.714 63.018 61.300 0.007 0.000 1.382 31 I CB -0.334 37.667 38.000 0.002 0.000 1.060 31 I HN 0.319 nan 8.210 nan 0.000 0.418 32 N N 0.387 119.098 118.700 0.017 0.000 2.171 32 N HA -0.165 4.574 4.740 -0.003 0.000 0.184 32 N C 1.992 177.534 175.510 0.053 0.000 1.021 32 N CA 1.194 54.259 53.050 0.025 0.000 0.854 32 N CB -0.495 37.996 38.487 0.008 0.000 0.994 32 N HN 0.400 nan 8.380 nan 0.000 0.426 33 R N 0.851 121.380 120.500 0.048 0.000 2.115 33 R HA 0.044 4.382 4.340 -0.003 0.000 0.230 33 R C 2.145 178.499 176.300 0.090 0.000 1.111 33 R CA 0.583 56.733 56.100 0.082 0.000 0.976 33 R CB -0.238 30.097 30.300 0.058 0.000 0.870 33 R HN 0.182 nan 8.270 nan 0.000 0.445 34 L N 0.264 121.519 121.223 0.053 0.000 2.027 34 L HA -0.094 4.244 4.340 -0.003 0.000 0.206 34 L C 2.373 179.267 176.870 0.040 0.000 1.074 34 L CA 1.606 56.470 54.840 0.039 0.000 0.745 34 L CB -0.558 41.514 42.059 0.020 0.000 0.898 34 L HN 0.358 nan 8.230 nan 0.000 0.433 35 A N -1.196 121.652 122.820 0.047 0.000 1.940 35 A HA -0.310 4.009 4.320 -0.003 0.000 0.219 35 A C 2.219 179.845 177.584 0.070 0.000 1.176 35 A CA 1.829 53.892 52.037 0.043 0.000 0.631 35 A CB -1.040 17.985 19.000 0.041 0.000 0.814 35 A HN 0.665 nan 8.150 nan 0.000 0.446 36 H N -0.634 118.436 119.070 0.001 0.000 2.357 36 H HA -0.090 4.464 4.556 -0.003 0.000 0.301 36 H C 1.802 177.132 175.328 0.004 0.000 1.082 36 H CA 1.478 57.527 56.048 0.003 0.000 1.342 36 H CB 0.092 29.857 29.762 0.005 0.000 1.389 36 H HN 0.434 nan 8.280 nan 0.000 0.511 37 E N 0.477 120.628 120.200 -0.081 0.000 2.085 37 E HA -0.114 4.234 4.350 -0.003 0.000 0.194 37 E C 2.551 179.088 176.600 -0.106 0.000 0.994 37 E CA 0.804 57.132 56.400 -0.120 0.000 0.801 37 E CB -0.237 29.455 29.700 -0.014 0.000 0.743 37 E HN 0.337 nan 8.360 nan 0.000 0.453 38 V N 1.447 121.328 119.914 -0.056 0.000 2.307 38 V HA -0.214 3.904 4.120 -0.003 0.000 0.245 38 V C 2.466 178.523 176.094 -0.061 0.000 1.045 38 V CA 1.329 63.601 62.300 -0.047 0.000 1.024 38 V CB -0.411 31.396 31.823 -0.026 0.000 0.651 38 V HN 0.172 nan 8.190 nan 0.000 0.449 39 I N -0.081 120.453 120.570 -0.060 0.000 2.264 39 I HA -0.268 3.901 4.170 -0.003 0.000 0.248 39 I C 2.599 178.666 176.117 -0.083 0.000 1.111 39 I CA 1.739 63.009 61.300 -0.051 0.000 1.382 39 I CB -0.246 37.746 38.000 -0.013 0.000 1.060 39 I HN 0.423 nan 8.210 nan 0.000 0.418 40 E N 0.946 121.051 120.200 -0.159 0.000 2.077 40 E HA -0.246 4.102 4.350 -0.003 0.000 0.193 40 E C 2.291 178.825 176.600 -0.109 0.000 0.989 40 E CA 1.263 57.562 56.400 -0.167 0.000 0.800 40 E CB -0.013 29.520 29.700 -0.280 0.000 0.746 40 E HN 0.509 nan 8.360 nan 0.000 0.452 41 A N 0.916 123.674 122.820 -0.104 0.000 1.933 41 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 41 A C 2.101 179.651 177.584 -0.057 0.000 1.175 41 A CA 1.542 53.526 52.037 -0.089 0.000 0.628 41 A CB -0.535 18.416 19.000 -0.082 0.000 0.814 41 A HN 0.348 nan 8.150 nan 0.000 0.444 42 Q N -0.773 119.000 119.800 -0.045 0.000 2.119 42 Q HA -0.223 4.115 4.340 -0.003 0.000 0.201 42 Q C 2.159 178.150 176.000 -0.015 0.000 0.972 42 Q CA 1.645 57.433 55.803 -0.025 0.000 0.847 42 Q CB -0.106 28.618 28.738 -0.023 0.000 0.903 42 Q HN 0.802 nan 8.270 nan 0.000 0.433 43 Q N -0.717 119.071 119.800 -0.020 0.000 2.224 43 Q HA -0.061 4.277 4.340 -0.003 0.000 0.203 43 Q C 1.722 177.728 176.000 0.010 0.000 0.970 43 Q CA 1.040 56.841 55.803 -0.004 0.000 0.865 43 Q CB 0.013 28.748 28.738 -0.005 0.000 0.922 43 Q HN 0.388 nan 8.270 nan 0.000 0.445 44 A N -0.194 122.627 122.820 0.003 0.000 2.239 44 A HA 0.159 4.478 4.320 -0.003 0.000 0.209 44 A C 1.487 179.098 177.584 0.045 0.000 1.171 44 A CA 1.033 53.092 52.037 0.036 0.000 0.768 44 A CB -0.380 18.610 19.000 -0.016 0.000 0.790 44 A HN 0.481 nan 8.150 nan 0.000 0.478 45 G N -2.676 106.138 108.800 0.023 0.000 2.179 45 G HA2 0.156 4.114 3.960 -0.003 0.000 0.220 45 G HA3 0.156 4.114 3.960 -0.003 0.000 0.220 45 G C 0.376 175.289 174.900 0.022 0.000 0.990 45 G CA 0.157 45.272 45.100 0.026 0.000 0.646 45 G HN 1.512 nan 8.290 nan 0.000 0.517 46 A N -0.142 122.684 122.820 0.010 0.000 2.351 46 A HA 0.691 5.010 4.320 -0.003 0.000 0.257 46 A C 0.425 178.016 177.584 0.012 0.000 1.087 46 A CA 0.232 52.276 52.037 0.012 0.000 0.798 46 A CB 0.360 19.357 19.000 -0.005 0.000 1.033 46 A HN 0.481 nan 8.150 nan 0.000 0.488 47 Q N 0.575 120.389 119.800 0.022 0.000 2.340 47 Q HA 0.505 4.844 4.340 -0.003 0.000 0.259 47 Q C -1.269 174.741 176.000 0.017 0.000 0.964 47 Q CA -0.458 55.359 55.803 0.024 0.000 0.900 47 Q CB 1.927 30.689 28.738 0.040 0.000 1.228 47 Q HN 0.457 nan 8.270 nan 0.000 0.449 48 V N 1.862 121.775 119.914 -0.001 0.000 2.409 48 V HA 0.714 4.832 4.120 -0.003 0.000 0.291 48 V C -0.364 175.705 176.094 -0.041 0.000 1.020 48 V CA -0.665 61.625 62.300 -0.018 0.000 0.848 48 V CB 1.406 33.211 31.823 -0.031 0.000 0.990 48 V HN 0.830 nan 8.190 nan 0.000 0.430 49 A N 5.073 127.875 122.820 -0.030 0.000 2.340 49 A HA 0.966 5.284 4.320 -0.003 0.000 0.331 49 A C -1.270 176.273 177.584 -0.068 0.000 1.140 49 A CA -0.582 51.400 52.037 -0.092 0.000 0.801 49 A CB 1.499 20.522 19.000 0.039 0.000 1.234 49 A HN 0.703 nan 8.150 nan 0.000 0.469 50 L N 1.577 122.716 121.223 -0.140 0.000 2.408 50 L HA 0.709 5.047 4.340 -0.003 0.000 0.268 50 L C -1.190 175.672 176.870 -0.015 0.000 0.986 50 L CA -0.287 54.517 54.840 -0.060 0.000 0.820 50 L CB 2.409 44.420 42.059 -0.080 0.000 1.303 50 L HN 0.444 nan 8.230 nan 0.000 0.411 51 V N 5.717 125.655 119.914 0.040 0.000 2.532 51 V HA 0.515 4.634 4.120 -0.003 0.000 0.294 51 V C -0.563 175.556 176.094 0.042 0.000 1.036 51 V CA -0.375 61.967 62.300 0.069 0.000 0.876 51 V CB 1.730 33.617 31.823 0.108 0.000 1.012 51 V HN 0.538 nan 8.190 nan 0.000 0.432 52 I N 3.548 124.136 120.570 0.030 0.000 2.433 52 I HA 0.654 4.822 4.170 -0.003 0.000 0.292 52 I C 1.050 177.178 176.117 0.019 0.000 1.001 52 I CA -0.461 60.850 61.300 0.018 0.000 1.119 52 I CB 2.062 40.065 38.000 0.005 0.000 1.289 52 I HN 0.660 nan 8.210 nan 0.000 0.438 53 G N 2.796 111.606 108.800 0.017 0.000 2.611 53 G HA2 0.379 4.338 3.960 -0.003 0.000 0.273 53 G HA3 0.379 4.338 3.960 -0.003 0.000 0.273 53 G C 0.758 175.668 174.900 0.016 0.000 1.305 53 G CA 0.034 45.146 45.100 0.020 0.000 1.010 53 G HN 0.841 nan 8.290 nan 0.000 0.509 54 G N -1.654 107.163 108.800 0.029 0.000 3.228 54 G HA2 0.338 4.296 3.960 -0.003 0.000 0.245 54 G HA3 0.338 4.296 3.960 -0.003 0.000 0.245 54 G C 1.330 176.271 174.900 0.069 0.000 1.051 54 G CA 1.051 46.173 45.100 0.036 0.000 0.809 54 G HN 0.932 nan 8.290 nan 0.000 0.531 55 G N 1.921 110.762 108.800 0.068 0.000 2.462 55 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.220 55 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.220 55 G C 1.484 176.379 174.900 -0.009 0.000 1.121 55 G CA 1.188 46.334 45.100 0.076 0.000 0.758 55 G HN 0.681 nan 8.290 nan 0.000 0.559 56 N N -0.289 118.371 118.700 -0.065 0.000 2.443 56 N HA 0.044 4.783 4.740 -0.003 0.000 0.184 56 N C 1.829 177.112 175.510 -0.378 0.000 1.037 56 N CA 0.878 53.821 53.050 -0.179 0.000 0.896 56 N CB -0.129 38.251 38.487 -0.178 0.000 0.959 56 N HN 0.441 nan 8.380 nan 0.000 0.442 57 I N -1.474 118.959 120.570 -0.228 0.000 3.812 57 I HA 0.117 4.285 4.170 -0.003 0.000 0.292 57 I C -0.034 176.129 176.117 0.076 0.000 1.206 57 I CA -0.319 60.828 61.300 -0.254 0.000 1.370 57 I CB 0.331 38.268 38.000 -0.105 0.000 1.328 57 I HN 0.027 nan 8.210 nan 0.000 0.453 58 F N 5.781 125.719 119.950 -0.020 0.000 2.652 58 F HA 0.303 4.830 4.527 -0.000 0.000 0.352 58 F C 0.583 176.403 175.800 0.033 0.000 1.259 58 F CA -0.330 57.687 58.000 0.027 0.000 1.249 58 F CB -0.385 38.620 39.000 0.008 0.000 1.628 58 F HN -0.018 nan 8.300 nan 0.000 0.654 59 R N 3.310 123.673 120.500 -0.227 0.000 2.733 59 R HA 0.813 5.151 4.340 -0.003 0.000 0.272 59 R C -0.718 175.513 176.300 -0.115 0.000 1.029 59 R CA -0.613 55.341 56.100 -0.243 0.000 0.888 59 R CB 1.343 31.596 30.300 -0.078 0.000 1.251 59 R HN 0.757 nan 8.270 nan 0.000 0.464 60 G N -0.548 108.182 108.800 -0.117 0.000 2.650 60 G HA2 0.215 4.173 3.960 -0.003 0.000 0.686 60 G HA3 0.215 4.173 3.960 -0.003 0.000 0.686 60 G C 0.463 175.301 174.900 -0.104 0.000 1.205 60 G CA -0.088 44.968 45.100 -0.074 0.000 0.781 60 G HN 1.050 nan 8.290 nan 0.000 0.648 61 A N 0.285 123.063 122.820 -0.071 0.000 1.948 61 A HA 0.186 4.504 4.320 -0.003 0.000 0.220 61 A C 2.815 180.366 177.584 -0.054 0.000 1.177 61 A CA 2.952 54.953 52.037 -0.061 0.000 0.636 61 A CB -0.832 18.143 19.000 -0.041 0.000 0.815 61 A HN 2.390 nan 8.150 nan 0.000 0.449 62 G N -0.685 108.086 108.800 -0.049 0.000 2.402 62 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.216 62 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.216 62 G C 1.552 176.442 174.900 -0.017 0.000 1.162 62 G CA 1.048 46.131 45.100 -0.029 0.000 0.777 62 G HN 0.431 nan 8.290 nan 0.000 0.539 63 L N 0.257 121.454 121.223 -0.044 0.000 2.121 63 L HA 0.293 4.632 4.340 -0.003 0.000 0.200 63 L C 2.198 179.017 176.870 -0.085 0.000 1.077 63 L CA 0.758 55.592 54.840 -0.010 0.000 0.766 63 L CB -0.107 41.955 42.059 0.004 0.000 0.931 63 L HN 0.182 nan 8.230 nan 0.000 0.452 64 A N 0.765 123.346 122.820 -0.398 0.000 3.126 64 A HA 0.593 4.911 4.320 -0.003 0.000 0.268 64 A C 0.284 177.767 177.584 -0.169 0.000 1.605 64 A CA -0.318 51.416 52.037 -0.505 0.000 1.305 64 A CB -0.825 17.602 19.000 -0.956 0.000 1.160 64 A HN 0.214 nan 8.150 nan 0.000 0.609 65 A N 0.467 123.258 122.820 -0.048 0.000 2.409 65 A HA 0.470 4.788 4.320 -0.003 0.000 0.267 65 A C 1.448 179.035 177.584 0.004 0.000 1.127 65 A CA 0.164 52.189 52.037 -0.019 0.000 0.795 65 A CB 0.066 19.066 19.000 0.001 0.000 1.061 65 A HN 0.642 nan 8.150 nan 0.000 0.502 66 S N 2.395 118.092 115.700 -0.004 0.000 2.409 66 S HA -0.195 4.273 4.470 -0.003 0.000 0.237 66 S C 1.547 176.158 174.600 0.020 0.000 1.060 66 S CA 2.133 60.337 58.200 0.007 0.000 1.052 66 S CB -0.075 63.126 63.200 0.001 0.000 0.871 66 S HN 1.121 nan 8.310 nan 0.000 0.465 67 G N 0.989 109.800 108.800 0.019 0.000 3.820 67 G HA2 0.469 4.427 3.960 -0.003 0.000 0.293 67 G HA3 0.469 4.427 3.960 -0.003 0.000 0.293 67 G C 0.083 175.000 174.900 0.029 0.000 1.152 67 G CA -0.513 44.601 45.100 0.023 0.000 0.921 67 G HN 0.506 nan 8.290 nan 0.000 0.544 68 M N -1.452 118.171 119.600 0.038 0.000 2.267 68 M HA 0.543 5.022 4.480 -0.003 0.000 0.303 68 M C -0.452 175.869 176.300 0.035 0.000 1.164 68 M CA -0.719 54.607 55.300 0.044 0.000 1.060 68 M CB 0.818 33.458 32.600 0.067 0.000 1.455 68 M HN -0.075 nan 8.290 nan 0.000 0.483 69 D N 0.721 121.137 120.400 0.026 0.000 2.434 69 D HA 0.019 4.658 4.640 -0.003 0.000 0.252 69 D C 1.067 177.344 176.300 -0.038 0.000 1.185 69 D CA 0.071 54.075 54.000 0.006 0.000 0.886 69 D CB 0.827 41.632 40.800 0.008 0.000 1.148 69 D HN 0.700 nan 8.370 nan 0.000 0.483 70 R N 3.180 123.647 120.500 -0.056 0.000 2.091 70 R HA -0.140 4.199 4.340 -0.003 0.000 0.238 70 R C 1.347 177.440 176.300 -0.344 0.000 1.136 70 R CA 1.711 57.716 56.100 -0.160 0.000 0.959 70 R CB -0.697 29.532 30.300 -0.119 0.000 0.856 70 R HN 0.483 nan 8.270 nan 0.000 0.437 71 V N 0.281 119.993 119.914 -0.338 0.000 2.283 71 V HA -0.223 3.895 4.120 -0.003 0.000 0.243 71 V C 2.403 178.193 176.094 -0.506 0.000 1.039 71 V CA 2.250 64.258 62.300 -0.486 0.000 1.016 71 V CB -1.086 30.552 31.823 -0.309 0.000 0.650 71 V HN 0.703 nan 8.190 nan 0.000 0.449 72 T N -0.864 113.556 114.554 -0.224 0.000 2.759 72 T HA -0.130 4.219 4.350 -0.003 0.000 0.269 72 T C 2.002 176.615 174.700 -0.145 0.000 1.042 72 T CA 1.655 63.705 62.100 -0.084 0.000 1.140 72 T CB -0.960 67.927 68.868 0.031 0.000 0.864 72 T HN 0.475 nan 8.240 nan 0.000 0.455 73 G N 1.604 110.299 108.800 -0.175 0.000 2.476 73 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.218 73 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.218 73 G C 1.394 175.935 174.900 -0.598 0.000 1.164 73 G CA 1.114 46.055 45.100 -0.265 0.000 0.768 73 G HN 0.483 nan 8.290 nan 0.000 0.560 74 D N -0.177 119.927 120.400 -0.493 0.000 2.144 74 D HA -0.050 4.588 4.640 -0.003 0.000 0.200 74 D C 2.243 178.345 176.300 -0.330 0.000 0.978 74 D CA 0.707 54.427 54.000 -0.466 0.000 0.833 74 D CB -0.335 40.184 40.800 -0.468 0.000 0.961 74 D HN 0.297 nan 8.370 nan 0.000 0.470 75 H N 0.093 119.024 119.070 -0.232 0.000 2.353 75 H HA 0.001 4.562 4.556 0.008 0.000 0.300 75 H C 2.255 177.478 175.328 -0.176 0.000 1.090 75 H CA 0.744 56.699 56.048 -0.155 0.000 1.327 75 H CB -0.385 29.318 29.762 -0.098 0.000 1.383 75 H HN 0.210 nan 8.280 nan 0.000 0.508 76 M N -0.335 119.189 119.600 -0.126 0.000 2.080 76 M HA -0.125 4.353 4.480 -0.003 0.000 0.260 76 M C 2.655 178.823 176.300 -0.219 0.000 1.068 76 M CA 1.860 57.069 55.300 -0.151 0.000 1.109 76 M CB -0.565 31.958 32.600 -0.128 0.000 1.342 76 M HN 0.323 nan 8.290 nan 0.000 0.405 77 G N -0.096 108.410 108.800 -0.490 0.000 2.418 77 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.217 77 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.217 77 G C 1.505 176.339 174.900 -0.110 0.000 1.158 77 G CA 0.811 45.730 45.100 -0.303 0.000 0.771 77 G HN 0.362 nan 8.290 nan 0.000 0.545 78 M N -0.104 119.442 119.600 -0.091 0.000 2.080 78 M HA 0.002 4.481 4.480 -0.003 0.000 0.260 78 M C 2.574 178.871 176.300 -0.004 0.000 1.068 78 M CA 1.230 56.517 55.300 -0.021 0.000 1.109 78 M CB -0.439 32.173 32.600 0.021 0.000 1.342 78 M HN 0.152 nan 8.290 nan 0.000 0.405 79 L N -0.406 120.814 121.223 -0.005 0.000 2.141 79 L HA -0.129 4.209 4.340 -0.003 0.000 0.209 79 L C 2.833 179.715 176.870 0.020 0.000 1.094 79 L CA 0.846 55.693 54.840 0.010 0.000 0.763 79 L CB -0.888 41.181 42.059 0.015 0.000 0.908 79 L HN 0.297 nan 8.230 nan 0.000 0.437 80 A N -0.424 122.409 122.820 0.022 0.000 1.902 80 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 80 A C 2.378 179.972 177.584 0.016 0.000 1.181 80 A CA 2.383 54.440 52.037 0.033 0.000 0.623 80 A CB -0.920 18.116 19.000 0.059 0.000 0.818 80 A HN 0.332 nan 8.150 nan 0.000 0.443 81 T N -0.446 114.115 114.554 0.012 0.000 2.833 81 T HA -0.095 4.254 4.350 -0.003 0.000 0.269 81 T C 1.780 176.490 174.700 0.018 0.000 1.054 81 T CA 1.551 63.660 62.100 0.014 0.000 1.135 81 T CB -0.290 68.588 68.868 0.016 0.000 0.869 81 T HN 0.182 nan 8.240 nan 0.000 0.466 82 V N 0.970 120.896 119.914 0.020 0.000 2.548 82 V HA -0.029 4.089 4.120 -0.003 0.000 0.249 82 V C 2.250 178.355 176.094 0.017 0.000 1.055 82 V CA 1.064 63.377 62.300 0.023 0.000 1.065 82 V CB -0.483 31.355 31.823 0.024 0.000 0.681 82 V HN 0.505 nan 8.190 nan 0.000 0.462 83 I N 0.626 121.205 120.570 0.016 0.000 2.202 83 I HA -0.235 3.933 4.170 -0.003 0.000 0.242 83 I C 2.253 178.373 176.117 0.005 0.000 1.091 83 I CA 1.908 63.216 61.300 0.013 0.000 1.368 83 I CB -0.649 37.363 38.000 0.019 0.000 1.058 83 I HN 0.382 nan 8.210 nan 0.000 0.410 84 N N 0.982 119.681 118.700 -0.001 0.000 2.061 84 N HA -0.220 4.518 4.740 -0.003 0.000 0.193 84 N C 1.966 177.473 175.510 -0.005 0.000 1.030 84 N CA 1.398 54.443 53.050 -0.008 0.000 0.856 84 N CB -0.235 38.245 38.487 -0.011 0.000 1.023 84 N HN 0.360 nan 8.380 nan 0.000 0.424 85 A N 1.108 123.928 122.820 -0.000 0.000 1.933 85 A HA -0.094 4.225 4.320 -0.003 0.000 0.218 85 A C 2.159 179.738 177.584 -0.008 0.000 1.175 85 A CA 1.047 53.081 52.037 -0.005 0.000 0.628 85 A CB -0.667 18.336 19.000 0.005 0.000 0.814 85 A HN 0.188 nan 8.150 nan 0.000 0.444 86 L N -0.887 120.335 121.223 -0.001 0.000 2.056 86 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 86 L C 3.124 179.992 176.870 -0.003 0.000 1.078 86 L CA 0.985 55.824 54.840 -0.002 0.000 0.749 86 L CB -0.593 41.469 42.059 0.005 0.000 0.901 86 L HN 0.441 nan 8.230 nan 0.000 0.433 87 A N -0.393 122.426 122.820 -0.002 0.000 1.908 87 A HA -0.250 4.068 4.320 -0.003 0.000 0.218 87 A C 2.308 179.889 177.584 -0.006 0.000 1.181 87 A CA 1.727 53.763 52.037 -0.002 0.000 0.627 87 A CB -0.417 18.581 19.000 -0.003 0.000 0.818 87 A HN 0.276 nan 8.150 nan 0.000 0.445 88 M N -0.712 118.883 119.600 -0.010 0.000 2.175 88 M HA -0.150 4.328 4.480 -0.003 0.000 0.264 88 M C 2.294 178.584 176.300 -0.017 0.000 1.063 88 M CA 1.857 57.149 55.300 -0.013 0.000 1.119 88 M CB -1.218 31.371 32.600 -0.019 0.000 1.377 88 M HN 0.746 nan 8.290 nan 0.000 0.415 89 Q N -0.132 119.656 119.800 -0.020 0.000 2.084 89 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 89 Q C 1.774 177.764 176.000 -0.018 0.000 0.978 89 Q CA 1.732 57.520 55.803 -0.025 0.000 0.844 89 Q CB -0.091 28.632 28.738 -0.025 0.000 0.898 89 Q HN 0.482 nan 8.270 nan 0.000 0.426 90 D N -0.759 119.634 120.400 -0.011 0.000 2.149 90 D HA -0.100 4.538 4.640 -0.003 0.000 0.201 90 D C 1.654 177.952 176.300 -0.004 0.000 0.972 90 D CA 1.079 55.075 54.000 -0.007 0.000 0.835 90 D CB 0.177 40.976 40.800 -0.003 0.000 0.966 90 D HN 0.386 nan 8.370 nan 0.000 0.476 91 A N 0.879 123.697 122.820 -0.003 0.000 1.898 91 A HA -0.065 4.253 4.320 -0.003 0.000 0.216 91 A C 2.470 180.056 177.584 0.004 0.000 1.181 91 A CA 0.650 52.688 52.037 0.002 0.000 0.620 91 A CB -0.691 18.312 19.000 0.005 0.000 0.819 91 A HN 0.276 nan 8.150 nan 0.000 0.442 92 L N -0.627 120.595 121.223 -0.002 0.000 2.093 92 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 92 L C 2.547 179.413 176.870 -0.006 0.000 1.085 92 L CA 1.332 56.169 54.840 -0.004 0.000 0.755 92 L CB -0.439 41.611 42.059 -0.016 0.000 0.904 92 L HN 0.464 nan 8.230 nan 0.000 0.435 93 E N 0.021 120.215 120.200 -0.010 0.000 2.152 93 E HA -0.176 4.172 4.350 -0.003 0.000 0.192 93 E C 2.026 178.623 176.600 -0.004 0.000 0.983 93 E CA 0.669 57.062 56.400 -0.011 0.000 0.818 93 E CB 0.081 29.771 29.700 -0.015 0.000 0.758 93 E HN 0.425 nan 8.360 nan 0.000 0.467 94 K N 0.519 120.918 120.400 -0.001 0.000 2.283 94 K HA -0.040 4.278 4.320 -0.003 0.000 0.202 94 K C 1.570 178.173 176.600 0.006 0.000 1.048 94 K CA 0.620 56.908 56.287 0.002 0.000 0.948 94 K CB 0.093 32.594 32.500 0.002 0.000 0.742 94 K HN 0.115 nan 8.250 nan 0.000 0.458 95 L N -0.284 120.945 121.223 0.010 0.000 2.685 95 L HA 0.170 4.508 4.340 -0.003 0.000 0.233 95 L C 0.979 177.859 176.870 0.015 0.000 1.173 95 L CA 0.073 54.925 54.840 0.019 0.000 0.961 95 L CB 0.277 42.357 42.059 0.035 0.000 1.217 95 L HN 0.354 nan 8.230 nan 0.000 0.478 96 G N -0.041 108.763 108.800 0.007 0.000 2.176 96 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.253 96 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.253 96 G C 0.475 175.374 174.900 -0.002 0.000 0.979 96 G CA 0.005 45.107 45.100 0.003 0.000 0.641 96 G HN 0.510 nan 8.290 nan 0.000 0.530 97 A N 0.097 122.915 122.820 -0.004 0.000 2.386 97 A HA 0.612 4.930 4.320 -0.003 0.000 0.248 97 A C 0.513 178.083 177.584 -0.023 0.000 1.082 97 A CA 0.425 52.454 52.037 -0.013 0.000 0.789 97 A CB 0.373 19.363 19.000 -0.016 0.000 1.025 97 A HN 0.368 nan 8.150 nan 0.000 0.490 98 K N 1.198 121.580 120.400 -0.031 0.000 2.240 98 K HA 0.528 4.846 4.320 -0.003 0.000 0.271 98 K C -1.178 175.380 176.600 -0.070 0.000 1.018 98 K CA -0.340 55.920 56.287 -0.045 0.000 0.874 98 K CB 1.601 34.077 32.500 -0.041 0.000 1.098 98 K HN 0.440 nan 8.250 nan 0.000 0.458 99 V N 3.432 123.296 119.914 -0.083 0.000 2.815 99 V HA 0.518 4.637 4.120 -0.003 0.000 0.314 99 V C -0.375 175.630 176.094 -0.148 0.000 1.064 99 V CA -1.033 61.205 62.300 -0.104 0.000 0.952 99 V CB 1.922 33.700 31.823 -0.076 0.000 1.020 99 V HN 0.654 nan 8.190 nan 0.000 0.439 100 R N 2.132 122.525 120.500 -0.178 0.000 2.507 100 R HA 0.475 4.814 4.340 -0.003 0.000 0.298 100 R C -1.302 174.931 176.300 -0.112 0.000 1.087 100 R CA -0.524 55.455 56.100 -0.202 0.000 0.917 100 R CB 1.571 31.598 30.300 -0.454 0.000 1.173 100 R HN 0.470 nan 8.270 nan 0.000 0.472 101 V N 4.922 124.803 119.914 -0.054 0.000 2.530 101 V HA 0.419 4.538 4.120 -0.003 0.000 0.282 101 V C 0.569 176.709 176.094 0.075 0.000 1.048 101 V CA 0.022 62.317 62.300 -0.008 0.000 0.997 101 V CB 1.049 32.873 31.823 0.002 0.000 0.987 101 V HN 0.576 nan 8.190 nan 0.000 0.477 102 M N 4.143 123.841 119.600 0.164 0.000 2.327 102 M HA 0.418 4.896 4.480 -0.003 0.000 0.298 102 M C -0.485 176.005 176.300 0.316 0.000 1.065 102 M CA -0.102 55.381 55.300 0.305 0.000 0.916 102 M CB 2.251 35.174 32.600 0.538 0.000 1.630 102 M HN 0.600 nan 8.290 nan 0.000 0.442 103 S N 1.057 116.896 115.700 0.232 0.000 2.501 103 S HA 0.701 5.169 4.470 -0.003 0.000 0.301 103 S C 0.685 175.378 174.600 0.154 0.000 1.096 103 S CA -0.297 57.999 58.200 0.160 0.000 1.063 103 S CB 1.721 64.982 63.200 0.101 0.000 1.042 103 S HN 0.782 nan 8.310 nan 0.000 0.494 104 A N 4.000 126.871 122.820 0.085 0.000 2.119 104 A HA 0.263 4.582 4.320 -0.003 0.000 0.216 104 A C 0.880 178.497 177.584 0.055 0.000 1.152 104 A CA 0.556 52.626 52.037 0.054 0.000 0.708 104 A CB -0.721 18.258 19.000 -0.035 0.000 0.805 104 A HN 0.914 nan 8.150 nan 0.000 0.460 105 I N -3.941 116.658 120.570 0.047 0.000 2.530 105 I HA 0.437 4.605 4.170 -0.003 0.000 0.297 105 I C -0.680 175.455 176.117 0.031 0.000 1.011 105 I CA -1.052 60.265 61.300 0.029 0.000 1.107 105 I CB 1.681 39.683 38.000 0.003 0.000 1.285 105 I HN -0.215 nan 8.210 nan 0.000 0.436 106 K N 6.413 126.826 120.400 0.022 0.000 2.402 106 K HA 0.362 4.680 4.320 -0.003 0.000 0.285 106 K C -0.467 176.141 176.600 0.014 0.000 1.054 106 K CA 0.265 56.566 56.287 0.023 0.000 1.001 106 K CB 0.617 33.126 32.500 0.015 0.000 0.946 106 K HN 0.629 nan 8.250 nan 0.000 0.473 107 I N 2.908 123.491 120.570 0.022 0.000 2.931 107 I HA 0.033 4.202 4.170 -0.003 0.000 0.322 107 I C 0.196 176.326 176.117 0.021 0.000 1.446 107 I CA -0.329 60.980 61.300 0.016 0.000 0.825 107 I CB 0.396 38.405 38.000 0.016 0.000 2.195 107 I HN 0.559 nan 8.210 nan 0.000 0.608 108 N N 1.328 120.039 118.700 0.019 0.000 2.348 108 N HA -0.183 4.555 4.740 -0.003 0.000 0.185 108 N C 1.348 176.869 175.510 0.018 0.000 1.019 108 N CA 1.196 54.258 53.050 0.021 0.000 0.880 108 N CB 0.166 38.665 38.487 0.020 0.000 0.965 108 N HN 0.428 nan 8.380 nan 0.000 0.437 109 D N 0.134 120.542 120.400 0.013 0.000 2.092 109 D HA -0.119 4.519 4.640 -0.003 0.000 0.193 109 D C 1.808 178.116 176.300 0.014 0.000 0.994 109 D CA 1.178 55.185 54.000 0.011 0.000 0.828 109 D CB -0.188 40.617 40.800 0.009 0.000 0.963 109 D HN 0.128 nan 8.370 nan 0.000 0.450 110 V N 0.575 120.499 119.914 0.016 0.000 2.788 110 V HA -0.025 4.094 4.120 -0.003 0.000 0.251 110 V C 1.125 177.231 176.094 0.020 0.000 1.068 110 V CA 0.756 63.066 62.300 0.016 0.000 1.090 110 V CB -0.135 31.698 31.823 0.017 0.000 0.710 110 V HN 0.440 nan 8.190 nan 0.000 0.467 111 C N -1.322 117.995 119.300 0.028 0.000 3.253 111 C HA 0.504 4.963 4.460 -0.003 0.000 0.342 111 C C -0.419 174.601 174.990 0.050 0.000 1.306 111 C CA -1.479 57.560 59.018 0.036 0.000 1.207 111 C CB 0.935 28.700 27.740 0.042 0.000 1.479 111 C HN 0.577 nan 8.230 nan 0.000 0.469 112 E N 1.116 121.355 120.200 0.064 0.000 2.374 112 E HA 0.500 4.848 4.350 -0.003 0.000 0.260 112 E C -0.742 175.921 176.600 0.106 0.000 1.101 112 E CA -0.134 56.314 56.400 0.080 0.000 0.907 112 E CB 0.518 30.276 29.700 0.098 0.000 1.014 112 E HN 0.718 nan 8.360 nan 0.000 0.427 113 D N 0.410 120.866 120.400 0.093 0.000 2.253 113 D HA 0.159 4.797 4.640 -0.003 0.000 0.249 113 D C -0.739 175.655 176.300 0.157 0.000 1.049 113 D CA -0.784 53.289 54.000 0.122 0.000 0.929 113 D CB 0.417 41.267 40.800 0.083 0.000 1.176 113 D HN 0.414 nan 8.370 nan 0.000 0.437 114 F N 1.004 120.997 119.950 0.071 0.000 2.571 114 F HA 0.217 4.740 4.527 -0.006 0.000 0.390 114 F C -0.615 175.197 175.800 0.019 0.000 1.043 114 F CA -0.089 57.950 58.000 0.066 0.000 1.164 114 F CB -0.044 38.954 39.000 -0.003 0.000 1.049 114 F HN 0.256 nan 8.300 nan 0.000 0.552 115 I N 8.218 128.311 120.570 -0.794 0.000 2.439 115 I HA 0.250 4.418 4.170 -0.003 0.000 0.285 115 I C 0.967 176.489 176.117 -0.992 0.000 1.021 115 I CA -0.776 60.058 61.300 -0.777 0.000 1.091 115 I CB 1.776 39.572 38.000 -0.340 0.000 1.242 115 I HN 0.680 nan 8.210 nan 0.000 0.439 116 R N 5.923 125.828 120.500 -0.992 0.000 2.136 116 R HA -0.211 4.127 4.340 -0.003 0.000 0.242 116 R C 1.851 178.004 176.300 -0.245 0.000 1.131 116 R CA 2.337 58.144 56.100 -0.489 0.000 0.937 116 R CB -0.020 30.192 30.300 -0.146 0.000 0.863 116 R HN 0.569 nan 8.270 nan 0.000 0.435 117 R N -0.273 120.102 120.500 -0.208 0.000 2.120 117 R HA -0.098 4.240 4.340 -0.003 0.000 0.234 117 R C 2.609 178.806 176.300 -0.172 0.000 1.123 117 R CA 1.416 57.431 56.100 -0.141 0.000 0.975 117 R CB -0.427 29.803 30.300 -0.117 0.000 0.866 117 R HN 0.306 nan 8.270 nan 0.000 0.446 118 R N 0.714 121.069 120.500 -0.241 0.000 2.066 118 R HA -0.033 4.305 4.340 -0.003 0.000 0.232 118 R C 2.382 178.458 176.300 -0.373 0.000 1.131 118 R CA 1.328 57.230 56.100 -0.330 0.000 0.955 118 R CB -0.295 29.822 30.300 -0.305 0.000 0.851 118 R HN 0.244 nan 8.270 nan 0.000 0.432 119 A N 1.040 123.769 122.820 -0.152 0.000 1.940 119 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 119 A C 2.110 179.765 177.584 0.119 0.000 1.176 119 A CA 1.308 53.431 52.037 0.143 0.000 0.631 119 A CB -0.466 18.806 19.000 0.453 0.000 0.814 119 A HN 0.242 nan 8.150 nan 0.000 0.446 120 I N -1.520 119.074 120.570 0.041 0.000 2.202 120 I HA -0.212 3.957 4.170 -0.003 0.000 0.242 120 I C 2.657 178.783 176.117 0.015 0.000 1.091 120 I CA 1.532 62.862 61.300 0.051 0.000 1.368 120 I CB -0.223 37.792 38.000 0.025 0.000 1.058 120 I HN 0.228 nan 8.210 nan 0.000 0.410 121 R N 0.520 120.982 120.500 -0.063 0.000 2.117 121 R HA -0.208 4.131 4.340 -0.003 0.000 0.243 121 R C 2.160 178.466 176.300 0.009 0.000 1.143 121 R CA 1.845 57.909 56.100 -0.061 0.000 0.968 121 R CB -0.720 29.502 30.300 -0.129 0.000 0.863 121 R HN 0.498 nan 8.270 nan 0.000 0.444 122 H N -1.359 117.728 119.070 0.028 0.000 2.357 122 H HA -0.093 4.460 4.556 -0.004 0.000 0.301 122 H C 1.480 176.820 175.328 0.021 0.000 1.082 122 H CA 0.929 56.990 56.048 0.022 0.000 1.342 122 H CB 0.131 29.909 29.762 0.025 0.000 1.389 122 H HN 0.045 nan 8.280 nan 0.000 0.511 123 L N 1.227 122.548 121.223 0.163 0.000 2.046 123 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 123 L C 2.110 179.023 176.870 0.071 0.000 1.077 123 L CA 1.605 56.505 54.840 0.100 0.000 0.747 123 L CB -0.949 41.169 42.059 0.100 0.000 0.896 123 L HN 0.355 nan 8.230 nan 0.000 0.432 124 E N -0.388 119.850 120.200 0.063 0.000 2.058 124 E HA -0.241 4.107 4.350 -0.003 0.000 0.194 124 E C 1.833 178.459 176.600 0.044 0.000 0.997 124 E CA 1.240 57.667 56.400 0.044 0.000 0.801 124 E CB -0.119 29.600 29.700 0.031 0.000 0.746 124 E HN 0.410 nan 8.360 nan 0.000 0.450 125 K N -0.570 119.865 120.400 0.059 0.000 2.555 125 K HA 0.011 4.330 4.320 -0.003 0.000 0.193 125 K C 0.820 177.444 176.600 0.041 0.000 1.032 125 K CA 0.451 56.770 56.287 0.053 0.000 1.004 125 K CB 0.341 32.885 32.500 0.073 0.000 0.804 125 K HN 0.298 nan 8.250 nan 0.000 0.496 126 G N 1.700 110.523 108.800 0.040 0.000 2.141 126 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.242 126 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.242 126 G C -0.241 174.666 174.900 0.012 0.000 0.982 126 G CA -0.208 44.906 45.100 0.024 0.000 0.662 126 G HN 0.272 nan 8.290 nan 0.000 0.527 127 R N -0.478 120.033 120.500 0.018 0.000 2.531 127 R HA 0.639 4.977 4.340 -0.003 0.000 0.273 127 R C 0.741 177.024 176.300 -0.029 0.000 1.070 127 R CA -0.567 55.521 56.100 -0.020 0.000 1.112 127 R CB 0.907 31.172 30.300 -0.058 0.000 1.049 127 R HN 0.286 nan 8.270 nan 0.000 0.508 128 I N 1.982 122.516 120.570 -0.061 0.000 2.371 128 I HA 0.191 4.359 4.170 -0.003 0.000 0.290 128 I C 0.232 176.268 176.117 -0.134 0.000 1.028 128 I CA -0.203 61.048 61.300 -0.081 0.000 1.345 128 I CB 1.346 39.302 38.000 -0.075 0.000 1.407 128 I HN 0.607 nan 8.210 nan 0.000 0.501 129 A N 8.382 131.089 122.820 -0.189 0.000 2.274 129 A HA 0.726 5.044 4.320 -0.003 0.000 0.309 129 A C -0.374 176.888 177.584 -0.536 0.000 1.226 129 A CA -0.443 51.376 52.037 -0.364 0.000 0.853 129 A CB 0.308 19.048 19.000 -0.434 0.000 1.146 129 A HN 0.684 nan 8.150 nan 0.000 0.518 130 I N 2.780 123.074 120.570 -0.459 0.000 2.382 130 I HA 0.338 4.507 4.170 -0.003 0.000 0.286 130 I C -1.304 174.650 176.117 -0.272 0.000 1.002 130 I CA -0.288 60.813 61.300 -0.332 0.000 1.135 130 I CB 1.267 39.181 38.000 -0.143 0.000 1.288 130 I HN 0.456 nan 8.210 nan 0.000 0.448 131 F N 4.785 124.741 119.950 0.010 0.000 2.415 131 F HA 0.695 5.219 4.527 -0.005 0.000 0.348 131 F C 0.576 176.362 175.800 -0.023 0.000 1.119 131 F CA -0.730 57.262 58.000 -0.014 0.000 1.069 131 F CB 1.655 40.605 39.000 -0.084 0.000 1.124 131 F HN 0.420 nan 8.300 nan 0.000 0.472 132 A N 2.110 125.044 122.820 0.190 0.000 2.354 132 A HA 0.810 5.128 4.320 -0.003 0.000 0.321 132 A C 0.312 177.933 177.584 0.061 0.000 1.125 132 A CA -0.345 51.749 52.037 0.096 0.000 0.799 132 A CB 1.056 20.099 19.000 0.072 0.000 1.293 132 A HN 1.800 nan 8.150 nan 0.000 0.452 133 A N -0.207 122.634 122.820 0.035 0.000 2.925 133 A HA 0.278 4.596 4.320 -0.003 0.000 0.265 133 A C 2.108 179.691 177.584 -0.001 0.000 1.419 133 A CA 1.548 53.596 52.037 0.019 0.000 0.807 133 A CB -2.021 16.995 19.000 0.027 0.000 1.043 133 A HN 3.204 nan 8.150 nan 0.000 0.600 134 G N -1.046 107.747 108.800 -0.012 0.000 2.651 134 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.315 134 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.315 134 G C 1.480 176.319 174.900 -0.101 0.000 1.258 134 G CA 2.291 47.370 45.100 -0.034 0.000 1.002 134 G HN 2.337 nan 8.290 nan 0.000 0.551 135 T N -1.855 112.639 114.554 -0.101 0.000 3.069 135 T HA 0.481 4.829 4.350 -0.003 0.000 0.252 135 T C 2.294 176.929 174.700 -0.108 0.000 1.053 135 T CA 1.458 63.452 62.100 -0.178 0.000 0.964 135 T CB 0.435 69.116 68.868 -0.312 0.000 1.005 135 T HN 2.752 nan 8.240 nan 0.000 0.532 136 G N 1.515 110.293 108.800 -0.037 0.000 2.176 136 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.253 136 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.253 136 G C -0.152 174.784 174.900 0.060 0.000 0.979 136 G CA -0.152 44.956 45.100 0.013 0.000 0.641 136 G HN 0.616 nan 8.290 nan 0.000 0.530 137 N N 1.392 120.135 118.700 0.072 0.000 2.370 137 N HA 0.560 5.298 4.740 -0.003 0.000 0.303 137 N C -2.478 173.172 175.510 0.233 0.000 1.103 137 N CA -1.227 51.935 53.050 0.186 0.000 0.848 137 N CB 2.413 41.050 38.487 0.251 0.000 1.235 137 N HN 0.142 nan 8.380 nan 0.000 0.496 138 P HA 0.195 nan 4.420 nan 0.000 0.273 138 P C -0.190 177.124 177.300 0.022 0.000 1.250 138 P CA -0.040 62.980 63.100 -0.133 0.000 0.793 138 P CB 0.525 31.968 31.700 -0.428 0.000 1.011 139 F N -4.671 115.227 119.950 -0.086 0.000 2.825 139 F HA -0.221 4.304 4.527 -0.003 0.000 0.358 139 F C 0.226 175.777 175.800 -0.415 0.000 0.639 139 F CA 0.784 58.640 58.000 -0.239 0.000 1.153 139 F CB -2.702 36.107 39.000 -0.318 0.000 1.610 139 F HN 0.086 nan 8.300 nan 0.000 0.305 140 F N 0.694 120.690 119.950 0.077 0.000 2.458 140 F HA 0.521 5.046 4.527 -0.004 0.000 0.336 140 F C 1.028 176.837 175.800 0.015 0.000 1.114 140 F CA -0.707 57.324 58.000 0.052 0.000 0.987 140 F CB 1.250 40.272 39.000 0.037 0.000 1.130 140 F HN -0.058 nan 8.300 nan 0.000 0.458 141 T N -1.543 113.110 114.554 0.166 0.000 2.766 141 T HA 0.100 4.448 4.350 -0.003 0.000 0.295 141 T C 1.218 175.977 174.700 0.098 0.000 1.024 141 T CA -0.415 61.746 62.100 0.101 0.000 1.018 141 T CB 0.885 69.805 68.868 0.087 0.000 1.002 141 T HN 0.637 nan 8.240 nan 0.000 0.532 142 T N 0.918 115.510 114.554 0.064 0.000 2.720 142 T HA -0.135 4.213 4.350 -0.003 0.000 0.268 142 T C 1.528 176.263 174.700 0.057 0.000 1.037 142 T CA 1.663 63.794 62.100 0.051 0.000 1.144 142 T CB -0.603 68.290 68.868 0.042 0.000 0.864 142 T HN 0.671 nan 8.240 nan 0.000 0.444 143 D N 0.839 121.281 120.400 0.070 0.000 2.158 143 D HA -0.062 4.576 4.640 -0.003 0.000 0.197 143 D C 2.433 178.782 176.300 0.081 0.000 0.995 143 D CA 0.932 54.980 54.000 0.080 0.000 0.846 143 D CB -0.384 40.474 40.800 0.096 0.000 0.941 143 D HN 0.257 nan 8.370 nan 0.000 0.456 144 S N -0.339 115.422 115.700 0.102 0.000 2.356 144 S HA -0.090 4.379 4.470 -0.003 0.000 0.223 144 S C 2.083 176.691 174.600 0.013 0.000 1.032 144 S CA 1.250 59.512 58.200 0.103 0.000 1.005 144 S CB -0.536 62.802 63.200 0.229 0.000 0.867 144 S HN 0.421 nan 8.310 nan 0.000 0.449 145 G N 1.114 109.912 108.800 -0.005 0.000 2.422 145 G HA2 -0.080 3.879 3.960 -0.003 0.000 0.218 145 G HA3 -0.080 3.879 3.960 -0.003 0.000 0.218 145 G C 1.520 176.363 174.900 -0.095 0.000 1.146 145 G CA 0.978 46.026 45.100 -0.087 0.000 0.769 145 G HN 0.571 nan 8.290 nan 0.000 0.547 146 A N 1.095 123.903 122.820 -0.020 0.000 1.898 146 A HA 0.338 4.656 4.320 -0.003 0.000 0.216 146 A C 2.804 180.382 177.584 -0.010 0.000 1.181 146 A CA 2.149 54.189 52.037 0.005 0.000 0.620 146 A CB -0.740 18.289 19.000 0.047 0.000 0.819 146 A HN 0.730 nan 8.150 nan 0.000 0.442 147 A N -0.460 122.360 122.820 0.000 0.000 1.930 147 A HA 0.020 4.338 4.320 -0.003 0.000 0.217 147 A C 2.163 179.718 177.584 -0.050 0.000 1.175 147 A CA 1.298 53.335 52.037 -0.001 0.000 0.627 147 A CB -0.566 18.450 19.000 0.027 0.000 0.815 147 A HN 0.480 nan 8.150 nan 0.000 0.443 148 L N -0.792 120.376 121.223 -0.093 0.000 1.990 148 L HA -0.211 4.128 4.340 -0.003 0.000 0.213 148 L C 2.743 179.496 176.870 -0.195 0.000 1.072 148 L CA 1.725 56.477 54.840 -0.146 0.000 0.755 148 L CB -0.433 41.503 42.059 -0.205 0.000 0.889 148 L HN 0.349 nan 8.230 nan 0.000 0.432 149 R N -0.270 120.059 120.500 -0.284 0.000 2.096 149 R HA -0.106 4.232 4.340 -0.003 0.000 0.235 149 R C 2.156 178.373 176.300 -0.139 0.000 1.127 149 R CA 1.336 57.183 56.100 -0.423 0.000 0.968 149 R CB -0.872 29.034 30.300 -0.657 0.000 0.861 149 R HN 0.460 nan 8.270 nan 0.000 0.440 150 A N 1.225 124.017 122.820 -0.046 0.000 1.877 150 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 150 A C 2.323 179.917 177.584 0.017 0.000 1.186 150 A CA 1.339 53.390 52.037 0.024 0.000 0.620 150 A CB -0.536 18.483 19.000 0.031 0.000 0.822 150 A HN 0.205 nan 8.150 nan 0.000 0.443 151 I N -0.589 119.974 120.570 -0.012 0.000 2.226 151 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 151 I C 2.479 178.598 176.117 0.003 0.000 1.100 151 I CA 1.628 62.922 61.300 -0.009 0.000 1.374 151 I CB -0.468 37.514 38.000 -0.030 0.000 1.057 151 I HN 0.401 nan 8.210 nan 0.000 0.413 152 E N 0.912 121.107 120.200 -0.008 0.000 2.153 152 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 152 E C 2.029 178.677 176.600 0.081 0.000 0.988 152 E CA 1.399 57.821 56.400 0.038 0.000 0.811 152 E CB -0.103 29.635 29.700 0.063 0.000 0.746 152 E HN 0.664 nan 8.360 nan 0.000 0.466 153 I N -3.703 116.922 120.570 0.093 0.000 3.793 153 I HA 0.319 4.487 4.170 -0.003 0.000 0.315 153 I C 1.120 177.292 176.117 0.090 0.000 1.275 153 I CA 0.480 61.858 61.300 0.129 0.000 1.214 153 I CB 0.142 38.268 38.000 0.210 0.000 1.018 153 I HN 0.081 nan 8.210 nan 0.000 0.439 154 G N 1.871 110.709 108.800 0.063 0.000 2.160 154 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.251 154 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.251 154 G C 0.497 175.433 174.900 0.060 0.000 1.008 154 G CA 0.097 45.228 45.100 0.052 0.000 0.724 154 G HN 0.987 nan 8.290 nan 0.000 0.514 155 A N -0.162 122.699 122.820 0.068 0.000 2.587 155 A HA 0.401 4.720 4.320 -0.003 0.000 0.233 155 A C 1.282 178.910 177.584 0.073 0.000 1.049 155 A CA 1.005 53.084 52.037 0.071 0.000 0.754 155 A CB 0.304 19.344 19.000 0.066 0.000 0.977 155 A HN 0.329 nan 8.150 nan 0.000 0.509 156 D N -0.336 120.121 120.400 0.095 0.000 2.347 156 D HA 0.189 4.827 4.640 -0.003 0.000 0.213 156 D C -0.229 176.168 176.300 0.161 0.000 0.985 156 D CA 0.895 54.985 54.000 0.150 0.000 0.879 156 D CB 0.168 41.099 40.800 0.219 0.000 0.919 156 D HN 0.302 nan 8.370 nan 0.000 0.526 157 L N 0.460 121.704 121.223 0.035 0.000 2.643 157 L HA 0.313 4.652 4.340 -0.003 0.000 0.257 157 L C -2.105 174.713 176.870 -0.086 0.000 0.922 157 L CA -0.543 54.237 54.840 -0.101 0.000 0.909 157 L CB 1.986 43.751 42.059 -0.491 0.000 1.424 157 L HN -0.196 nan 8.230 nan 0.000 0.422 158 L N 5.243 126.435 121.223 -0.053 0.000 2.280 158 L HA 0.639 4.977 4.340 -0.003 0.000 0.287 158 L C -1.351 175.505 176.870 -0.025 0.000 1.023 158 L CA -0.508 54.324 54.840 -0.014 0.000 0.819 158 L CB 0.971 43.050 42.059 0.034 0.000 1.212 158 L HN 0.672 nan 8.230 nan 0.000 0.420 159 L N 6.047 127.263 121.223 -0.012 0.000 2.265 159 L HA 0.432 4.770 4.340 -0.003 0.000 0.289 159 L C -0.177 176.806 176.870 0.189 0.000 1.033 159 L CA -0.186 54.686 54.840 0.053 0.000 0.814 159 L CB 1.184 43.231 42.059 -0.020 0.000 1.203 159 L HN 0.511 nan 8.230 nan 0.000 0.423 160 K N 3.584 124.114 120.400 0.217 0.000 2.263 160 K HA 0.677 4.996 4.320 -0.003 0.000 0.272 160 K C -0.532 176.140 176.600 0.120 0.000 1.033 160 K CA -0.495 55.885 56.287 0.155 0.000 0.884 160 K CB 1.316 33.881 32.500 0.109 0.000 1.107 160 K HN 0.635 nan 8.250 nan 0.000 0.460 161 A N 3.458 126.252 122.820 -0.043 0.000 2.320 161 A HA 0.422 4.741 4.320 -0.003 0.000 0.287 161 A C 0.041 177.492 177.584 -0.222 0.000 1.181 161 A CA -0.254 51.542 52.037 -0.402 0.000 0.831 161 A CB 0.473 19.213 19.000 -0.434 0.000 1.102 161 A HN 0.899 nan 8.150 nan 0.000 0.513 162 T N -0.126 114.290 114.554 -0.231 0.000 2.669 162 T HA 0.492 4.840 4.350 -0.003 0.000 0.283 162 T C 0.760 175.393 174.700 -0.112 0.000 1.019 162 T CA -0.530 61.502 62.100 -0.114 0.000 1.039 162 T CB 0.953 69.793 68.868 -0.047 0.000 1.374 162 T HN 0.420 nan 8.240 nan 0.000 0.523 163 K N -0.108 120.255 120.400 -0.061 0.000 2.007 163 K HA 0.220 4.539 4.320 -0.003 0.000 0.206 163 K C 0.666 177.249 176.600 -0.029 0.000 1.047 163 K CA 0.676 56.934 56.287 -0.048 0.000 0.937 163 K CB -0.333 32.147 32.500 -0.032 0.000 0.718 163 K HN 0.373 nan 8.250 nan 0.000 0.438 164 V N 3.737 123.649 119.914 -0.003 0.000 2.715 164 V HA -0.055 4.063 4.120 -0.003 0.000 0.299 164 V C 0.403 176.546 176.094 0.083 0.000 1.054 164 V CA -0.040 62.288 62.300 0.047 0.000 1.077 164 V CB 0.982 32.848 31.823 0.072 0.000 0.972 164 V HN 0.432 nan 8.190 nan 0.000 0.484 165 D N 1.840 122.331 120.400 0.151 0.000 2.413 165 D HA 0.386 5.025 4.640 -0.003 0.000 0.237 165 D C 0.494 176.887 176.300 0.154 0.000 1.171 165 D CA 0.655 54.738 54.000 0.139 0.000 0.839 165 D CB 0.424 41.306 40.800 0.137 0.000 0.950 165 D HN 0.786 nan 8.370 nan 0.000 0.499 166 G N -1.565 107.332 108.800 0.163 0.000 2.356 166 G HA2 0.253 4.211 3.960 -0.003 0.000 0.266 166 G HA3 0.253 4.211 3.960 -0.003 0.000 0.266 166 G C -1.894 173.081 174.900 0.124 0.000 1.312 166 G CA -0.432 44.722 45.100 0.090 0.000 0.922 166 G HN 0.146 nan 8.290 nan 0.000 0.480 167 V N 1.105 121.057 119.914 0.064 0.000 2.378 167 V HA 0.590 4.708 4.120 -0.003 0.000 0.288 167 V C -0.930 175.234 176.094 0.117 0.000 1.016 167 V CA -0.634 61.761 62.300 0.158 0.000 0.840 167 V CB 0.821 32.738 31.823 0.156 0.000 0.994 167 V HN 0.572 nan 8.190 nan 0.000 0.431 168 Y N 2.484 122.827 120.300 0.072 0.000 2.376 168 Y HA 0.278 4.826 4.550 -0.003 0.000 0.325 168 Y C 1.501 177.378 175.900 -0.039 0.000 1.199 168 Y CA -0.814 57.257 58.100 -0.048 0.000 1.206 168 Y CB 0.971 39.402 38.460 -0.048 0.000 1.229 168 Y HN 0.812 nan 8.280 nan 0.000 0.480 169 D N -0.522 119.791 120.400 -0.144 0.000 2.218 169 D HA -0.082 4.556 4.640 -0.003 0.000 0.204 169 D C 0.230 176.547 176.300 0.029 0.000 0.976 169 D CA 1.342 55.314 54.000 -0.046 0.000 0.853 169 D CB 0.285 40.947 40.800 -0.231 0.000 0.939 169 D HN 0.163 nan 8.370 nan 0.000 0.481 170 K N -0.613 119.798 120.400 0.018 0.000 2.533 170 K HA 0.270 4.588 4.320 -0.003 0.000 0.272 170 K C -1.892 174.712 176.600 0.006 0.000 0.985 170 K CA -0.986 55.266 56.287 -0.059 0.000 0.876 170 K CB 1.745 34.083 32.500 -0.270 0.000 1.452 170 K HN -0.185 nan 8.250 nan 0.000 0.439 171 D N 2.765 123.180 120.400 0.025 0.000 2.426 171 D HA 0.050 4.689 4.640 -0.003 0.000 0.261 171 D C -1.734 174.581 176.300 0.024 0.000 1.245 171 D CA -1.452 52.570 54.000 0.037 0.000 0.917 171 D CB 1.001 41.852 40.800 0.085 0.000 1.123 171 D HN 0.170 nan 8.370 nan 0.000 0.508 172 P HA -0.055 nan 4.420 nan 0.000 0.221 172 P C 0.785 178.010 177.300 -0.125 0.000 1.150 172 P CA 0.854 63.824 63.100 -0.217 0.000 0.800 172 P CB 0.237 31.578 31.700 -0.599 0.000 0.787 173 K N -0.294 120.040 120.400 -0.111 0.000 2.555 173 K HA -0.015 4.304 4.320 -0.003 0.000 0.193 173 K C 1.295 177.856 176.600 -0.065 0.000 1.032 173 K CA 0.866 57.105 56.287 -0.079 0.000 1.004 173 K CB -0.013 32.446 32.500 -0.069 0.000 0.804 173 K HN 0.196 nan 8.250 nan 0.000 0.496 174 K N -1.013 119.359 120.400 -0.046 0.000 2.529 174 K HA 0.135 4.453 4.320 -0.003 0.000 0.215 174 K C -0.337 176.034 176.600 -0.381 0.000 1.286 174 K CA -0.007 56.190 56.287 -0.150 0.000 0.997 174 K CB 1.027 33.479 32.500 -0.080 0.000 1.063 174 K HN 0.066 nan 8.250 nan 0.000 0.590 175 H N -0.169 118.873 119.070 -0.046 0.000 2.924 175 H HA 0.160 4.714 4.556 -0.003 0.000 0.333 175 H C 0.013 175.320 175.328 -0.035 0.000 0.979 175 H CA -0.415 55.613 56.048 -0.032 0.000 1.326 175 H CB 2.189 31.939 29.762 -0.020 0.000 1.600 175 H HN -0.046 nan 8.280 nan 0.000 0.520 176 S N 1.273 117.004 115.700 0.051 0.000 2.481 176 S HA -0.142 4.326 4.470 -0.003 0.000 0.231 176 S C 1.317 175.944 174.600 0.045 0.000 0.996 176 S CA 0.996 59.211 58.200 0.026 0.000 0.942 176 S CB 0.038 63.242 63.200 0.006 0.000 0.768 176 S HN 0.688 nan 8.310 nan 0.000 0.520 177 D N 1.994 122.435 120.400 0.069 0.000 2.354 177 D HA 0.237 4.876 4.640 -0.003 0.000 0.209 177 D C 0.735 177.065 176.300 0.050 0.000 1.015 177 D CA 0.151 54.182 54.000 0.052 0.000 0.867 177 D CB -0.557 40.273 40.800 0.051 0.000 0.933 177 D HN 0.320 nan 8.370 nan 0.000 0.520 178 A N 0.571 123.436 122.820 0.074 0.000 2.603 178 A HA 0.275 4.594 4.320 -0.003 0.000 0.235 178 A C 0.075 177.745 177.584 0.143 0.000 1.035 178 A CA 0.079 52.168 52.037 0.086 0.000 0.755 178 A CB 0.305 19.357 19.000 0.086 0.000 0.954 178 A HN 0.122 nan 8.150 nan 0.000 0.511 179 V N 3.254 123.209 119.914 0.069 0.000 2.823 179 V HA 0.464 4.582 4.120 -0.003 0.000 0.312 179 V C 0.408 176.280 176.094 -0.370 0.000 1.072 179 V CA -0.821 61.439 62.300 -0.065 0.000 0.937 179 V CB 1.955 33.689 31.823 -0.149 0.000 1.013 179 V HN 1.006 nan 8.190 nan 0.000 0.430 180 R N 2.864 123.016 120.500 -0.581 0.000 2.234 180 R HA 0.345 4.683 4.340 -0.003 0.000 0.324 180 R C -1.177 174.861 176.300 -0.436 0.000 1.054 180 R CA -0.319 55.260 56.100 -0.869 0.000 0.912 180 R CB 0.384 30.175 30.300 -0.848 0.000 1.030 180 R HN 0.675 nan 8.270 nan 0.000 0.455 181 Y N 2.892 123.050 120.300 -0.237 0.000 2.497 181 Y HA -0.105 4.443 4.550 -0.003 0.000 0.334 181 Y C 1.305 177.142 175.900 -0.105 0.000 1.199 181 Y CA -0.045 57.981 58.100 -0.123 0.000 1.425 181 Y CB 0.719 39.129 38.460 -0.083 0.000 1.291 181 Y HN 0.665 nan 8.280 nan 0.000 0.562 182 D N 0.209 120.673 120.400 0.106 0.000 2.213 182 D HA -0.021 4.617 4.640 -0.003 0.000 0.205 182 D C 0.107 176.439 176.300 0.054 0.000 0.961 182 D CA 1.070 55.100 54.000 0.051 0.000 0.853 182 D CB 0.248 41.070 40.800 0.037 0.000 0.967 182 D HN 0.486 nan 8.370 nan 0.000 0.496 183 S N -1.285 114.455 115.700 0.066 0.000 2.587 183 S HA 0.679 5.148 4.470 -0.003 0.000 0.269 183 S C -1.173 173.387 174.600 -0.068 0.000 1.154 183 S CA -1.003 57.200 58.200 0.006 0.000 0.824 183 S CB 1.947 65.150 63.200 0.004 0.000 1.118 183 S HN 0.000 nan 8.310 nan 0.000 0.462 184 L N 1.326 122.478 121.223 -0.118 0.000 2.556 184 L HA 0.597 4.936 4.340 -0.003 0.000 0.257 184 L C -0.014 176.777 176.870 -0.132 0.000 0.955 184 L CA -0.726 53.995 54.840 -0.198 0.000 0.850 184 L CB 2.779 44.661 42.059 -0.296 0.000 1.398 184 L HN 1.094 nan 8.230 nan 0.000 0.412 185 T N -2.575 111.924 114.554 -0.092 0.000 2.849 185 T HA 0.228 4.577 4.350 -0.003 0.000 0.284 185 T C 1.030 175.732 174.700 0.004 0.000 1.004 185 T CA -0.018 62.066 62.100 -0.028 0.000 1.021 185 T CB 0.674 69.555 68.868 0.022 0.000 1.013 185 T HN 0.423 nan 8.240 nan 0.000 0.527 186 Y N 0.438 120.753 120.300 0.025 0.000 2.207 186 Y HA -0.135 4.413 4.550 -0.003 0.000 0.287 186 Y C 2.479 178.467 175.900 0.148 0.000 1.156 186 Y CA 1.825 59.967 58.100 0.070 0.000 1.182 186 Y CB -0.160 38.231 38.460 -0.115 0.000 0.979 186 Y HN 0.685 nan 8.280 nan 0.000 0.521 187 D N -0.152 120.379 120.400 0.218 0.000 2.097 187 D HA -0.146 4.493 4.640 -0.003 0.000 0.197 187 D C 1.861 178.217 176.300 0.094 0.000 0.984 187 D CA 1.352 55.438 54.000 0.144 0.000 0.826 187 D CB -0.295 40.556 40.800 0.086 0.000 0.973 187 D HN 0.467 nan 8.370 nan 0.000 0.460 188 E N 0.415 120.638 120.200 0.038 0.000 2.160 188 E HA -0.125 4.224 4.350 -0.003 0.000 0.195 188 E C 2.247 178.827 176.600 -0.033 0.000 0.991 188 E CA 0.519 56.904 56.400 -0.026 0.000 0.810 188 E CB 0.122 29.760 29.700 -0.103 0.000 0.742 188 E HN 0.103 nan 8.360 nan 0.000 0.466 189 V N 1.543 121.464 119.914 0.011 0.000 2.307 189 V HA -0.250 3.868 4.120 -0.003 0.000 0.245 189 V C 2.235 178.319 176.094 -0.018 0.000 1.045 189 V CA 1.233 63.522 62.300 -0.018 0.000 1.024 189 V CB -0.346 31.493 31.823 0.026 0.000 0.651 189 V HN 0.262 nan 8.190 nan 0.000 0.449 190 I N -0.561 120.057 120.570 0.079 0.000 2.127 190 I HA -0.274 3.894 4.170 -0.003 0.000 0.241 190 I C 2.428 178.562 176.117 0.030 0.000 1.075 190 I CA 2.051 63.391 61.300 0.067 0.000 1.334 190 I CB -1.131 36.956 38.000 0.144 0.000 1.040 190 I HN 0.371 nan 8.210 nan 0.000 0.405 191 M N 1.016 120.637 119.600 0.035 0.000 2.082 191 M HA -0.235 4.243 4.480 -0.003 0.000 0.258 191 M C 1.943 178.248 176.300 0.008 0.000 1.069 191 M CA 1.858 57.171 55.300 0.021 0.000 1.102 191 M CB -0.657 31.954 32.600 0.019 0.000 1.336 191 M HN 0.233 nan 8.290 nan 0.000 0.404 192 Q N -0.368 119.431 119.800 -0.002 0.000 2.373 192 Q HA 0.252 4.590 4.340 -0.003 0.000 0.206 192 Q C 0.701 176.700 176.000 -0.003 0.000 0.942 192 Q CA 0.343 56.148 55.803 0.003 0.000 0.953 192 Q CB -0.329 28.413 28.738 0.008 0.000 1.022 192 Q HN 0.779 nan 8.270 nan 0.000 0.502 193 G N 1.656 110.447 108.800 -0.015 0.000 2.390 193 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.299 193 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.299 193 G C -0.187 174.689 174.900 -0.041 0.000 1.002 193 G CA 0.198 45.282 45.100 -0.028 0.000 0.979 193 G HN 0.287 nan 8.290 nan 0.000 0.513 194 L N -0.160 121.024 121.223 -0.064 0.000 2.312 194 L HA 0.425 4.764 4.340 -0.003 0.000 0.281 194 L C 0.417 177.206 176.870 -0.136 0.000 1.070 194 L CA -1.022 53.780 54.840 -0.063 0.000 0.805 194 L CB 1.053 43.092 42.059 -0.032 0.000 1.174 194 L HN 0.006 nan 8.230 nan 0.000 0.434 195 E N 2.306 122.450 120.200 -0.094 0.000 2.257 195 E HA 0.145 4.493 4.350 -0.003 0.000 0.278 195 E C 0.245 176.770 176.600 -0.124 0.000 1.049 195 E CA 0.007 56.336 56.400 -0.118 0.000 0.876 195 E CB 1.831 31.497 29.700 -0.056 0.000 1.035 195 E HN 0.374 nan 8.360 nan 0.000 0.419 196 V N 2.963 122.752 119.914 -0.207 0.000 3.103 196 V HA 0.258 4.376 4.120 -0.003 0.000 0.229 196 V C 0.572 176.663 176.094 -0.005 0.000 1.304 196 V CA 0.535 62.772 62.300 -0.105 0.000 1.298 196 V CB 0.349 32.093 31.823 -0.132 0.000 1.093 196 V HN 0.527 nan 8.190 nan 0.000 0.489 197 M N 0.350 119.942 119.600 -0.015 0.000 2.618 197 M HA 0.381 4.859 4.480 -0.003 0.000 0.281 197 M C -1.556 174.774 176.300 0.050 0.000 1.267 197 M CA -0.774 54.580 55.300 0.090 0.000 0.845 197 M CB 2.321 35.060 32.600 0.232 0.000 1.732 197 M HN 0.314 nan 8.290 nan 0.000 0.461 198 D N 0.408 120.851 120.400 0.072 0.000 2.419 198 D HA -0.020 4.619 4.640 -0.003 0.000 0.236 198 D C 0.404 176.768 176.300 0.106 0.000 1.165 198 D CA 0.151 54.188 54.000 0.061 0.000 0.882 198 D CB 0.591 41.427 40.800 0.060 0.000 1.201 198 D HN 0.637 nan 8.370 nan 0.000 0.443 199 T N 1.967 116.568 114.554 0.079 0.000 2.620 199 T HA -0.262 4.086 4.350 -0.003 0.000 0.267 199 T C 1.947 176.742 174.700 0.158 0.000 1.044 199 T CA 2.586 64.755 62.100 0.117 0.000 1.161 199 T CB -0.536 68.373 68.868 0.068 0.000 0.862 199 T HN 0.699 nan 8.240 nan 0.000 0.438 200 A N 1.437 124.329 122.820 0.121 0.000 1.883 200 A HA 0.121 4.439 4.320 -0.003 0.000 0.217 200 A C 2.684 180.368 177.584 0.166 0.000 1.186 200 A CA 2.074 54.193 52.037 0.137 0.000 0.624 200 A CB -1.180 17.898 19.000 0.130 0.000 0.822 200 A HN 0.572 nan 8.150 nan 0.000 0.444 201 A N -1.753 121.177 122.820 0.182 0.000 1.969 201 A HA 0.040 4.358 4.320 -0.003 0.000 0.218 201 A C 2.005 179.711 177.584 0.203 0.000 1.169 201 A CA 1.456 53.598 52.037 0.175 0.000 0.635 201 A CB -0.621 18.480 19.000 0.169 0.000 0.810 201 A HN 0.557 nan 8.150 nan 0.000 0.445 202 F N 0.915 120.921 119.950 0.093 0.000 2.113 202 F HA -0.038 4.487 4.527 -0.003 0.000 0.297 202 F C 2.584 178.431 175.800 0.078 0.000 1.103 202 F CA 0.951 59.030 58.000 0.132 0.000 1.248 202 F CB -0.518 38.561 39.000 0.132 0.000 0.999 202 F HN 0.248 nan 8.300 nan 0.000 0.475 203 A N 0.033 122.917 122.820 0.107 0.000 1.908 203 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 203 A C 2.124 179.630 177.584 -0.130 0.000 1.181 203 A CA 1.889 53.904 52.037 -0.037 0.000 0.627 203 A CB -1.260 17.762 19.000 0.036 0.000 0.818 203 A HN 0.485 nan 8.150 nan 0.000 0.445 204 L N -0.550 120.637 121.223 -0.060 0.000 2.056 204 L HA 0.022 4.360 4.340 -0.003 0.000 0.207 204 L C 2.644 179.435 176.870 -0.131 0.000 1.078 204 L CA 2.079 56.877 54.840 -0.071 0.000 0.749 204 L CB -0.680 41.370 42.059 -0.014 0.000 0.901 204 L HN 0.322 nan 8.230 nan 0.000 0.433 205 A N 0.068 122.806 122.820 -0.137 0.000 1.877 205 A HA -0.245 4.074 4.320 -0.003 0.000 0.216 205 A C 2.447 179.735 177.584 -0.494 0.000 1.186 205 A CA 1.776 53.719 52.037 -0.156 0.000 0.620 205 A CB -0.666 18.345 19.000 0.019 0.000 0.822 205 A HN 0.535 nan 8.150 nan 0.000 0.443 206 R N 0.158 120.114 120.500 -0.907 0.000 2.096 206 R HA -0.151 4.187 4.340 -0.003 0.000 0.235 206 R C 1.392 177.290 176.300 -0.671 0.000 1.127 206 R CA 2.050 57.298 56.100 -1.421 0.000 0.968 206 R CB -0.608 29.019 30.300 -1.121 0.000 0.861 206 R HN 0.418 nan 8.270 nan 0.000 0.440 207 D N -0.273 119.896 120.400 -0.386 0.000 2.123 207 D HA -0.090 4.548 4.640 -0.003 0.000 0.196 207 D C 1.132 177.314 176.300 -0.195 0.000 0.992 207 D CA 1.627 55.490 54.000 -0.229 0.000 0.833 207 D CB -0.092 40.621 40.800 -0.145 0.000 0.954 207 D HN 0.230 nan 8.370 nan 0.000 0.455 208 S N -0.001 115.583 115.700 -0.192 0.000 2.597 208 S HA -0.008 4.460 4.470 -0.003 0.000 0.224 208 S C -0.152 174.382 174.600 -0.110 0.000 0.955 208 S CA -0.239 57.887 58.200 -0.122 0.000 0.933 208 S CB 0.368 63.519 63.200 -0.081 0.000 0.788 208 S HN 0.107 nan 8.310 nan 0.000 0.488 209 D N 1.321 121.607 120.400 -0.189 0.000 2.686 209 D HA -0.180 4.458 4.640 -0.003 0.000 0.235 209 D C -0.472 175.861 176.300 0.056 0.000 1.160 209 D CA 0.159 54.111 54.000 -0.081 0.000 0.645 209 D CB -1.326 39.461 40.800 -0.021 0.000 1.039 209 D HN 0.343 nan 8.370 nan 0.000 0.423 210 L N 0.638 121.894 121.223 0.055 0.000 2.418 210 L HA 0.378 4.716 4.340 -0.003 0.000 0.274 210 L C -2.042 174.936 176.870 0.181 0.000 1.135 210 L CA -1.038 53.864 54.840 0.103 0.000 0.870 210 L CB 0.487 42.588 42.059 0.070 0.000 1.154 210 L HN -0.092 nan 8.230 nan 0.000 0.462 211 P HA 0.161 nan 4.420 nan 0.000 0.267 211 P C -1.127 176.192 177.300 0.032 0.000 1.205 211 P CA 0.267 63.419 63.100 0.085 0.000 0.765 211 P CB 0.472 32.239 31.700 0.112 0.000 0.828 212 L N 3.592 124.806 121.223 -0.015 0.000 2.346 212 L HA 0.675 5.013 4.340 -0.003 0.000 0.274 212 L C 0.465 177.312 176.870 -0.038 0.000 1.007 212 L CA -0.913 53.916 54.840 -0.018 0.000 0.818 212 L CB 2.192 44.245 42.059 -0.010 0.000 1.284 212 L HN 0.250 nan 8.230 nan 0.000 0.424 213 R N 3.160 123.640 120.500 -0.034 0.000 2.473 213 R HA 0.504 4.842 4.340 -0.003 0.000 0.303 213 R C -1.469 174.897 176.300 0.109 0.000 1.002 213 R CA -0.380 55.704 56.100 -0.028 0.000 0.884 213 R CB 0.817 31.015 30.300 -0.171 0.000 1.173 213 R HN 0.429 nan 8.270 nan 0.000 0.464 214 I N 7.581 128.234 120.570 0.140 0.000 2.304 214 I HA 0.382 4.551 4.170 -0.003 0.000 0.291 214 I C -0.200 176.094 176.117 0.296 0.000 1.018 214 I CA -0.414 61.006 61.300 0.200 0.000 1.260 214 I CB -0.274 37.795 38.000 0.115 0.000 1.390 214 I HN 0.718 nan 8.210 nan 0.000 0.475 215 F N 3.159 123.114 119.950 0.009 0.000 2.745 215 F HA 0.885 5.410 4.527 -0.003 0.000 0.316 215 F C -0.211 175.601 175.800 0.020 0.000 1.155 215 F CA -1.152 56.856 58.000 0.013 0.000 0.937 215 F CB 1.750 40.749 39.000 -0.001 0.000 1.361 215 F HN 0.380 nan 8.300 nan 0.000 0.472 216 G N 1.332 109.982 108.800 -0.251 0.000 2.417 216 G HA2 0.482 4.441 3.960 -0.003 0.000 0.320 216 G HA3 0.482 4.441 3.960 -0.003 0.000 0.320 216 G C -0.759 173.929 174.900 -0.354 0.000 1.204 216 G CA -0.939 43.932 45.100 -0.382 0.000 0.923 216 G HN 0.768 nan 8.290 nan 0.000 0.466 217 M N 3.312 122.624 119.600 -0.480 0.000 3.484 217 M HA 0.012 4.490 4.480 -0.003 0.000 0.196 217 M C 2.062 178.337 176.300 -0.042 0.000 1.359 217 M CA -0.299 54.916 55.300 -0.141 0.000 1.510 217 M CB -0.095 32.428 32.600 -0.127 0.000 1.284 217 M HN 0.722 nan 8.290 nan 0.000 0.463 218 S N 0.200 115.891 115.700 -0.015 0.000 2.348 218 S HA -0.158 4.310 4.470 -0.003 0.000 0.221 218 S C 0.663 175.279 174.600 0.026 0.000 1.033 218 S CA 1.011 59.214 58.200 0.004 0.000 1.010 218 S CB -0.312 62.898 63.200 0.017 0.000 0.891 218 S HN 0.735 nan 8.310 nan 0.000 0.442 219 E N 1.553 121.782 120.200 0.048 0.000 2.277 219 E HA 0.650 4.999 4.350 -0.003 0.000 0.266 219 E C -3.312 173.325 176.600 0.062 0.000 0.901 219 E CA -2.918 53.512 56.400 0.050 0.000 0.782 219 E CB 0.995 30.724 29.700 0.047 0.000 1.228 219 E HN -0.010 nan 8.360 nan 0.000 0.424 220 P HA 0.088 nan 4.420 nan 0.000 0.266 220 P C 0.570 177.906 177.300 0.061 0.000 1.193 220 P CA 1.324 64.467 63.100 0.071 0.000 0.770 220 P CB 0.577 32.329 31.700 0.087 0.000 0.836 221 G N 0.651 109.478 108.800 0.045 0.000 2.175 221 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.244 221 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.244 221 G C 0.954 175.869 174.900 0.025 0.000 0.982 221 G CA 0.157 45.272 45.100 0.025 0.000 0.641 221 G HN 0.418 nan 8.290 nan 0.000 0.527 222 V N 0.417 120.365 119.914 0.056 0.000 2.427 222 V HA -0.066 4.053 4.120 -0.003 0.000 0.248 222 V C 2.662 178.756 176.094 0.001 0.000 1.051 222 V CA 2.275 64.617 62.300 0.070 0.000 1.048 222 V CB -0.221 31.703 31.823 0.168 0.000 0.666 222 V HN 0.461 nan 8.190 nan 0.000 0.456 223 L N -0.459 120.764 121.223 -0.000 0.000 2.056 223 L HA -0.084 4.254 4.340 -0.003 0.000 0.207 223 L C 2.162 178.949 176.870 -0.138 0.000 1.078 223 L CA 1.739 56.523 54.840 -0.092 0.000 0.749 223 L CB -0.560 41.480 42.059 -0.032 0.000 0.901 223 L HN 0.207 nan 8.230 nan 0.000 0.433 224 L N -0.542 120.606 121.223 -0.125 0.000 2.093 224 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 224 L C 2.625 179.365 176.870 -0.217 0.000 1.085 224 L CA 1.598 56.313 54.840 -0.209 0.000 0.755 224 L CB -0.591 41.376 42.059 -0.155 0.000 0.904 224 L HN 0.370 nan 8.230 nan 0.000 0.435 225 R N -0.196 120.258 120.500 -0.076 0.000 2.073 225 R HA -0.154 4.184 4.340 -0.003 0.000 0.234 225 R C 2.282 178.574 176.300 -0.014 0.000 1.134 225 R CA 1.647 57.745 56.100 -0.003 0.000 0.952 225 R CB -0.320 29.994 30.300 0.023 0.000 0.850 225 R HN 0.367 nan 8.270 nan 0.000 0.433 226 I N 1.024 121.548 120.570 -0.076 0.000 2.151 226 I HA -0.330 3.838 4.170 -0.003 0.000 0.243 226 I C 2.178 178.312 176.117 0.028 0.000 1.080 226 I CA 1.456 62.708 61.300 -0.080 0.000 1.339 226 I CB -0.302 37.535 38.000 -0.272 0.000 1.039 226 I HN 0.189 nan 8.210 nan 0.000 0.409 227 L N -0.365 120.829 121.223 -0.048 0.000 2.191 227 L HA -0.213 4.125 4.340 -0.003 0.000 0.212 227 L C 1.951 178.856 176.870 0.059 0.000 1.103 227 L CA 0.932 55.783 54.840 0.019 0.000 0.769 227 L CB -0.702 41.261 42.059 -0.161 0.000 0.908 227 L HN 0.383 nan 8.230 nan 0.000 0.438 228 H N -0.491 118.605 119.070 0.044 0.000 2.526 228 H HA 0.219 4.773 4.556 -0.003 0.000 0.274 228 H C 1.544 176.875 175.328 0.005 0.000 0.999 228 H CA 0.507 56.564 56.048 0.015 0.000 1.157 228 H CB 0.506 30.271 29.762 0.006 0.000 1.407 228 H HN 0.369 nan 8.280 nan 0.000 0.568 229 G N -0.161 108.717 108.800 0.130 0.000 2.184 229 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.206 229 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.206 229 G C 0.605 175.544 174.900 0.065 0.000 0.995 229 G CA -0.047 45.094 45.100 0.067 0.000 0.651 229 G HN 0.652 nan 8.290 nan 0.000 0.511 230 A N 0.500 123.361 122.820 0.068 0.000 2.540 230 A HA 0.496 4.814 4.320 -0.003 0.000 0.239 230 A C 0.808 178.413 177.584 0.036 0.000 1.061 230 A CA 0.555 52.618 52.037 0.045 0.000 0.758 230 A CB 0.251 19.273 19.000 0.037 0.000 0.991 230 A HN 0.326 nan 8.150 nan 0.000 0.502 231 Q N 1.783 121.600 119.800 0.029 0.000 2.837 231 Q HA 0.307 4.645 4.340 -0.003 0.000 0.235 231 Q C -0.661 175.351 176.000 0.020 0.000 1.348 231 Q CA 0.657 56.475 55.803 0.025 0.000 0.990 231 Q CB -0.315 28.435 28.738 0.021 0.000 1.570 231 Q HN 0.607 nan 8.270 nan 0.000 0.575 232 I N -0.385 120.193 120.570 0.013 0.000 2.474 232 I HA 0.546 4.714 4.170 -0.003 0.000 0.294 232 I C 1.000 177.143 176.117 0.042 0.000 1.005 232 I CA -0.524 60.793 61.300 0.029 0.000 1.113 232 I CB 1.818 39.836 38.000 0.031 0.000 1.289 232 I HN 0.585 nan 8.210 nan 0.000 0.436 233 G N 4.712 113.564 108.800 0.087 0.000 2.552 233 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.265 233 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.265 233 G C -0.322 174.606 174.900 0.047 0.000 1.234 233 G CA -0.273 44.893 45.100 0.110 0.000 0.944 233 G HN 0.621 nan 8.290 nan 0.000 0.568 234 T N 1.058 115.647 114.554 0.058 0.000 2.861 234 T HA 0.589 4.937 4.350 -0.003 0.000 0.287 234 T C -0.357 174.357 174.700 0.024 0.000 1.003 234 T CA -0.530 61.594 62.100 0.040 0.000 0.977 234 T CB 1.836 70.736 68.868 0.054 0.000 0.996 234 T HN 0.816 nan 8.240 nan 0.000 0.448 235 L N 4.109 125.338 121.223 0.010 0.000 2.272 235 L HA 0.658 4.996 4.340 -0.003 0.000 0.289 235 L C -1.147 175.691 176.870 -0.052 0.000 1.032 235 L CA -0.623 54.212 54.840 -0.008 0.000 0.810 235 L CB 1.097 43.169 42.059 0.022 0.000 1.205 235 L HN 0.428 nan 8.230 nan 0.000 0.422 236 V N 6.016 125.868 119.914 -0.103 0.000 2.370 236 V HA 0.543 4.661 4.120 -0.003 0.000 0.283 236 V C -0.252 175.670 176.094 -0.286 0.000 1.023 236 V CA -0.399 61.759 62.300 -0.237 0.000 0.857 236 V CB 1.553 33.173 31.823 -0.339 0.000 0.985 236 V HN 0.890 nan 8.190 nan 0.000 0.443 237 Q N 3.448 123.119 119.800 -0.214 0.000 2.574 237 Q HA 0.547 4.885 4.340 -0.003 0.000 0.265 237 Q C -0.341 175.698 176.000 0.065 0.000 0.975 237 Q CA 0.269 56.056 55.803 -0.026 0.000 0.923 237 Q CB 2.159 30.913 28.738 0.026 0.000 1.518 237 Q HN 1.323 nan 8.270 nan 0.000 0.401 238 G N 1.872 110.782 108.800 0.183 0.000 2.660 238 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.247 238 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.247 238 G C -0.407 174.576 174.900 0.140 0.000 1.328 238 G CA 0.074 45.246 45.100 0.121 0.000 0.884 238 G HN 0.672 nan 8.290 nan 0.000 0.531 239 R N -0.249 120.296 120.500 0.075 0.000 2.635 239 R HA 0.606 4.945 4.340 -0.003 0.000 0.241 239 R C 0.986 177.310 176.300 0.040 0.000 0.941 239 R CA 1.421 57.560 56.100 0.064 0.000 1.014 239 R CB 0.861 31.183 30.300 0.037 0.000 1.517 239 R HN 1.861 nan 8.270 nan 0.000 0.594 240 S N 0.000 115.717 115.700 0.029 0.000 2.498 240 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 240 S CA 0.000 nan 58.200 nan 0.000 1.107 240 S CB 0.000 nan 63.200 nan 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517