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 1du7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLNRESVID AALELLNETG IDGLTTRKLA QKLGIEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHFT LGAVLEQQEH DATA SEQUENCE TAXXXXXXXX XDENLPPLLR EALQIMDSDD GEQAFLHGLE SLIRGFEVQL DATA SEQUENCE TALLQIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.577 174.600 -0.038 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 3 R N 1.796 122.274 120.500 -0.036 0.000 2.643 3 R HA 0.386 4.725 4.340 -0.001 0.000 0.270 3 R C -0.910 175.342 176.300 -0.080 0.000 1.061 3 R CA 0.336 56.409 56.100 -0.044 0.000 1.107 3 R CB 0.206 30.490 30.300 -0.027 0.000 0.999 3 R HN 0.352 nan 8.270 nan 0.000 0.460 4 L N 5.495 126.649 121.223 -0.115 0.000 2.839 4 L HA 0.272 4.611 4.340 -0.001 0.000 0.259 4 L C -0.488 176.263 176.870 -0.198 0.000 1.369 4 L CA -0.791 53.897 54.840 -0.253 0.000 0.845 4 L CB 0.018 41.762 42.059 -0.526 0.000 1.181 4 L HN 0.685 nan 8.230 nan 0.000 0.529 5 N N 0.032 118.699 118.700 -0.055 0.000 2.448 5 N HA 0.216 4.955 4.740 -0.001 0.000 0.274 5 N C 0.932 176.452 175.510 0.017 0.000 1.239 5 N CA -0.784 52.285 53.050 0.032 0.000 0.982 5 N CB 1.113 39.621 38.487 0.034 0.000 1.199 5 N HN 0.150 nan 8.380 nan 0.000 0.576 6 R N 0.081 120.609 120.500 0.046 0.000 2.080 6 R HA -0.194 4.145 4.340 -0.001 0.000 0.236 6 R C 1.827 178.127 176.300 -0.001 0.000 1.137 6 R CA 1.867 57.982 56.100 0.026 0.000 0.943 6 R CB -0.309 30.006 30.300 0.025 0.000 0.846 6 R HN 0.814 nan 8.270 nan 0.000 0.431 7 E N -0.225 119.974 120.200 -0.001 0.000 2.118 7 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 7 E C 1.639 178.230 176.600 -0.014 0.000 0.992 7 E CA 1.774 58.169 56.400 -0.009 0.000 0.804 7 E CB 0.032 29.729 29.700 -0.004 0.000 0.741 7 E HN 0.402 nan 8.360 nan 0.000 0.458 8 S N -0.183 115.506 115.700 -0.018 0.000 2.387 8 S HA -0.097 4.372 4.470 -0.001 0.000 0.226 8 S C 2.018 176.597 174.600 -0.035 0.000 1.026 8 S CA 0.892 59.076 58.200 -0.026 0.000 0.972 8 S CB -0.015 63.165 63.200 -0.034 0.000 0.814 8 S HN 0.127 nan 8.310 nan 0.000 0.477 9 V N 2.540 122.428 119.914 -0.043 0.000 2.270 9 V HA -0.131 3.989 4.120 -0.001 0.000 0.245 9 V C 2.258 178.332 176.094 -0.034 0.000 1.043 9 V CA 1.259 63.534 62.300 -0.043 0.000 1.014 9 V CB -0.547 31.252 31.823 -0.040 0.000 0.645 9 V HN 0.404 nan 8.190 nan 0.000 0.447 10 I N 0.274 120.824 120.570 -0.033 0.000 2.127 10 I HA -0.263 3.907 4.170 -0.001 0.000 0.241 10 I C 2.325 178.411 176.117 -0.051 0.000 1.075 10 I CA 2.033 63.307 61.300 -0.044 0.000 1.334 10 I CB -1.275 36.700 38.000 -0.042 0.000 1.040 10 I HN 0.365 nan 8.210 nan 0.000 0.405 11 D N 0.964 121.344 120.400 -0.034 0.000 2.106 11 D HA -0.165 4.474 4.640 -0.001 0.000 0.191 11 D C 2.233 178.521 176.300 -0.019 0.000 0.997 11 D CA 1.846 55.834 54.000 -0.020 0.000 0.834 11 D CB -0.114 40.684 40.800 -0.004 0.000 0.956 11 D HN 0.343 nan 8.370 nan 0.000 0.448 12 A N 0.332 123.140 122.820 -0.020 0.000 1.972 12 A HA -0.003 4.316 4.320 -0.001 0.000 0.219 12 A C 2.218 179.789 177.584 -0.022 0.000 1.169 12 A CA 2.091 54.119 52.037 -0.015 0.000 0.635 12 A CB -0.674 18.315 19.000 -0.018 0.000 0.810 12 A HN 0.249 nan 8.150 nan 0.000 0.446 13 A N -0.229 122.569 122.820 -0.036 0.000 1.872 13 A HA 0.046 4.365 4.320 -0.001 0.000 0.214 13 A C 2.154 179.696 177.584 -0.070 0.000 1.187 13 A CA 1.297 53.306 52.037 -0.045 0.000 0.614 13 A CB -0.562 18.408 19.000 -0.051 0.000 0.826 13 A HN 0.447 nan 8.150 nan 0.000 0.442 14 L N -0.709 120.445 121.223 -0.115 0.000 1.989 14 L HA -0.244 4.095 4.340 -0.001 0.000 0.211 14 L C 2.696 179.531 176.870 -0.058 0.000 1.071 14 L CA 2.029 56.741 54.840 -0.212 0.000 0.749 14 L CB -0.575 41.270 42.059 -0.356 0.000 0.890 14 L HN 0.615 nan 8.230 nan 0.000 0.431 15 E N 0.349 120.552 120.200 0.004 0.000 2.097 15 E HA -0.301 4.049 4.350 -0.001 0.000 0.196 15 E C 2.181 178.802 176.600 0.036 0.000 1.000 15 E CA 1.561 57.992 56.400 0.051 0.000 0.804 15 E CB -0.095 29.628 29.700 0.037 0.000 0.740 15 E HN 0.286 nan 8.360 nan 0.000 0.454 16 L N 0.644 121.873 121.223 0.010 0.000 2.141 16 L HA -0.069 4.270 4.340 -0.001 0.000 0.209 16 L C 2.184 179.061 176.870 0.011 0.000 1.094 16 L CA 1.162 56.007 54.840 0.008 0.000 0.763 16 L CB -0.449 41.610 42.059 -0.001 0.000 0.908 16 L HN 0.295 nan 8.230 nan 0.000 0.437 17 L N -0.172 121.052 121.223 0.002 0.000 2.046 17 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 17 L C 2.242 179.139 176.870 0.045 0.000 1.077 17 L CA 1.691 56.536 54.840 0.008 0.000 0.747 17 L CB -0.961 41.082 42.059 -0.027 0.000 0.896 17 L HN 0.334 nan 8.230 nan 0.000 0.432 18 N N 0.116 118.866 118.700 0.083 0.000 2.104 18 N HA -0.211 4.529 4.740 -0.001 0.000 0.190 18 N C 1.725 177.262 175.510 0.044 0.000 1.024 18 N CA 1.807 54.911 53.050 0.090 0.000 0.853 18 N CB -0.144 38.410 38.487 0.112 0.000 1.008 18 N HN 0.586 nan 8.380 nan 0.000 0.424 19 E N -0.734 119.486 120.200 0.034 0.000 2.106 19 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 19 E C 1.224 177.831 176.600 0.013 0.000 0.984 19 E CA 1.460 57.871 56.400 0.019 0.000 0.806 19 E CB 0.043 29.753 29.700 0.016 0.000 0.750 19 E HN 0.490 nan 8.360 nan 0.000 0.458 20 T N -2.632 111.929 114.554 0.013 0.000 3.091 20 T HA 0.422 4.771 4.350 -0.001 0.000 0.277 20 T C 0.710 175.414 174.700 0.007 0.000 0.996 20 T CA 0.006 62.111 62.100 0.008 0.000 0.897 20 T CB 0.810 69.682 68.868 0.006 0.000 1.109 20 T HN 0.265 nan 8.240 nan 0.000 0.534 21 G N 1.689 110.496 108.800 0.011 0.000 2.880 21 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.617 21 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.617 21 G C 0.497 175.402 174.900 0.008 0.000 1.493 21 G CA -0.211 44.895 45.100 0.011 0.000 0.916 21 G HN 0.544 nan 8.290 nan 0.000 0.553 22 I N -0.328 120.247 120.570 0.009 0.000 2.530 22 I HA -0.120 4.049 4.170 -0.001 0.000 0.257 22 I C 1.876 177.996 176.117 0.004 0.000 1.179 22 I CA 2.145 63.449 61.300 0.006 0.000 1.440 22 I CB -0.094 37.911 38.000 0.009 0.000 1.087 22 I HN 0.590 nan 8.210 nan 0.000 0.440 23 D N 0.281 120.683 120.400 0.004 0.000 2.183 23 D HA -0.033 4.606 4.640 -0.001 0.000 0.205 23 D C 2.019 178.322 176.300 0.004 0.000 0.962 23 D CA 1.273 55.275 54.000 0.003 0.000 0.849 23 D CB -0.021 40.781 40.800 0.002 0.000 0.978 23 D HN 0.487 nan 8.370 nan 0.000 0.488 24 G N 0.863 109.665 108.800 0.004 0.000 2.448 24 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.218 24 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.218 24 G C 0.843 175.746 174.900 0.004 0.000 1.135 24 G CA -0.198 44.905 45.100 0.004 0.000 0.784 24 G HN 0.153 nan 8.290 nan 0.000 0.543 25 L N 3.362 124.586 121.223 0.003 0.000 2.678 25 L HA 0.320 4.660 4.340 -0.001 0.000 0.276 25 L C 0.574 177.445 176.870 0.003 0.000 1.142 25 L CA 0.203 55.044 54.840 0.001 0.000 0.961 25 L CB -0.417 41.640 42.059 -0.003 0.000 1.291 25 L HN 0.159 nan 8.230 nan 0.000 0.476 26 T N -0.738 113.819 114.554 0.006 0.000 2.907 26 T HA 0.341 4.690 4.350 -0.001 0.000 0.292 26 T C 1.065 175.774 174.700 0.014 0.000 1.043 26 T CA -0.211 61.895 62.100 0.010 0.000 1.003 26 T CB 1.451 70.327 68.868 0.013 0.000 1.084 26 T HN 0.363 nan 8.240 nan 0.000 0.483 27 T N 0.911 115.477 114.554 0.020 0.000 2.684 27 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 27 T C 1.964 176.684 174.700 0.034 0.000 1.036 27 T CA 1.642 63.759 62.100 0.029 0.000 1.148 27 T CB -0.355 68.539 68.868 0.043 0.000 0.863 27 T HN 0.699 nan 8.240 nan 0.000 0.436 28 R N 1.013 121.533 120.500 0.034 0.000 2.096 28 R HA -0.134 4.206 4.340 -0.001 0.000 0.240 28 R C 2.402 178.717 176.300 0.024 0.000 1.139 28 R CA 1.896 58.015 56.100 0.031 0.000 0.952 28 R CB -0.170 30.146 30.300 0.026 0.000 0.854 28 R HN 0.274 nan 8.270 nan 0.000 0.436 29 K N -0.004 120.407 120.400 0.018 0.000 2.288 29 K HA -0.097 4.222 4.320 -0.001 0.000 0.201 29 K C 1.968 178.575 176.600 0.012 0.000 1.048 29 K CA 0.535 56.830 56.287 0.013 0.000 0.956 29 K CB 0.021 32.527 32.500 0.010 0.000 0.746 29 K HN 0.123 nan 8.250 nan 0.000 0.461 30 L N 0.644 121.875 121.223 0.013 0.000 2.044 30 L HA 0.053 4.392 4.340 -0.001 0.000 0.205 30 L C 2.080 178.957 176.870 0.013 0.000 1.075 30 L CA 1.877 56.723 54.840 0.009 0.000 0.747 30 L CB -0.836 41.227 42.059 0.008 0.000 0.903 30 L HN 0.146 nan 8.230 nan 0.000 0.435 31 A N -0.733 122.102 122.820 0.024 0.000 1.841 31 A HA -0.341 3.978 4.320 -0.001 0.000 0.216 31 A C 2.322 179.918 177.584 0.019 0.000 1.199 31 A CA 2.120 54.175 52.037 0.030 0.000 0.621 31 A CB -1.059 17.968 19.000 0.046 0.000 0.835 31 A HN 0.641 nan 8.150 nan 0.000 0.445 32 Q N -0.513 119.298 119.800 0.018 0.000 2.173 32 Q HA -0.327 4.013 4.340 -0.001 0.000 0.208 32 Q C 2.061 178.066 176.000 0.008 0.000 0.989 32 Q CA 2.497 58.308 55.803 0.013 0.000 0.872 32 Q CB -0.145 28.600 28.738 0.013 0.000 0.909 32 Q HN 0.599 nan 8.270 nan 0.000 0.420 33 K N 0.405 120.809 120.400 0.007 0.000 2.026 33 K HA -0.105 4.214 4.320 -0.001 0.000 0.208 33 K C 1.580 178.179 176.600 -0.001 0.000 1.048 33 K CA 1.340 57.629 56.287 0.003 0.000 0.929 33 K CB -0.244 32.258 32.500 0.002 0.000 0.713 33 K HN 0.303 nan 8.250 nan 0.000 0.439 34 L N 0.465 121.686 121.223 -0.003 0.000 2.675 34 L HA 0.172 4.511 4.340 -0.001 0.000 0.239 34 L C 0.760 177.625 176.870 -0.008 0.000 1.151 34 L CA 0.320 55.154 54.840 -0.010 0.000 0.905 34 L CB -0.589 41.458 42.059 -0.020 0.000 1.057 34 L HN 0.614 nan 8.230 nan 0.000 0.435 35 G N 1.616 110.415 108.800 -0.001 0.000 2.283 35 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.280 35 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.280 35 G C 0.177 175.078 174.900 0.002 0.000 1.029 35 G CA 0.970 46.070 45.100 -0.000 0.000 0.840 35 G HN 0.565 nan 8.290 nan 0.000 0.505 36 I N -5.523 115.052 120.570 0.009 0.000 3.457 36 I HA 0.875 5.044 4.170 -0.001 0.000 0.307 36 I C -0.261 175.873 176.117 0.028 0.000 1.138 36 I CA -1.650 59.660 61.300 0.017 0.000 0.974 36 I CB 1.488 39.500 38.000 0.021 0.000 1.324 36 I HN -0.145 nan 8.210 nan 0.000 0.485 37 E N 1.074 121.297 120.200 0.038 0.000 2.248 37 E HA 0.233 4.583 4.350 -0.001 0.000 0.272 37 E C 0.048 176.691 176.600 0.073 0.000 1.008 37 E CA -0.471 55.956 56.400 0.045 0.000 0.856 37 E CB 1.799 31.521 29.700 0.037 0.000 1.120 37 E HN 0.621 nan 8.360 nan 0.000 0.397 38 Q N 0.710 120.554 119.800 0.073 0.000 2.170 38 Q HA -0.121 4.218 4.340 -0.001 0.000 0.203 38 Q C -0.837 175.255 176.000 0.152 0.000 0.976 38 Q CA 1.443 57.309 55.803 0.106 0.000 0.858 38 Q CB -0.621 28.170 28.738 0.087 0.000 0.907 38 Q HN 0.343 nan 8.270 nan 0.000 0.433 39 P HA -0.056 nan 4.420 nan 0.000 0.221 39 P C 1.009 178.439 177.300 0.217 0.000 1.150 39 P CA 1.164 64.340 63.100 0.126 0.000 0.800 39 P CB 0.080 31.806 31.700 0.044 0.000 0.787 40 T N 0.040 114.699 114.554 0.175 0.000 2.737 40 T HA -0.114 4.236 4.350 -0.001 0.000 0.265 40 T C 1.615 176.517 174.700 0.337 0.000 1.038 40 T CA 0.920 63.144 62.100 0.207 0.000 1.144 40 T CB -0.866 68.073 68.868 0.118 0.000 0.866 40 T HN 0.002 nan 8.240 nan 0.000 0.434 41 L N 0.543 121.923 121.223 0.260 0.000 2.131 41 L HA -0.021 4.318 4.340 -0.001 0.000 0.210 41 L C 2.048 179.092 176.870 0.291 0.000 1.092 41 L CA 1.610 56.602 54.840 0.254 0.000 0.759 41 L CB -0.928 41.218 42.059 0.145 0.000 0.903 41 L HN 0.311 nan 8.230 nan 0.000 0.435 42 Y N -1.469 118.935 120.300 0.172 0.000 2.224 42 Y HA -0.304 4.246 4.550 -0.001 0.000 0.289 42 Y C 2.245 178.222 175.900 0.129 0.000 1.146 42 Y CA 1.900 60.075 58.100 0.125 0.000 1.182 42 Y CB -0.708 37.807 38.460 0.092 0.000 0.983 42 Y HN 0.399 nan 8.280 nan 0.000 0.524 43 W N 0.341 121.762 121.300 0.202 0.000 2.374 43 W HA -0.223 4.438 4.660 0.001 0.000 0.288 43 W C 2.164 178.571 176.519 -0.186 0.000 1.218 43 W CA 2.437 59.791 57.345 0.015 0.000 1.245 43 W CB -0.194 29.229 29.460 -0.062 0.000 1.126 43 W HN 0.187 nan 8.180 nan 0.000 0.545 44 H N -2.201 117.006 119.070 0.228 0.000 2.379 44 H HA 0.169 4.724 4.556 -0.001 0.000 0.308 44 H C 0.036 175.322 175.328 -0.069 0.000 1.047 44 H CA 1.060 57.170 56.048 0.103 0.000 1.371 44 H CB -0.344 29.538 29.762 0.201 0.000 1.449 44 H HN -0.276 nan 8.280 nan 0.000 0.564 45 V N 3.444 123.391 119.914 0.054 0.000 2.334 45 V HA 0.093 4.213 4.120 -0.001 0.000 0.281 45 V C 0.884 176.851 176.094 -0.211 0.000 1.016 45 V CA -0.530 61.735 62.300 -0.059 0.000 0.832 45 V CB 2.035 33.854 31.823 -0.007 0.000 0.999 45 V HN 0.162 nan 8.190 nan 0.000 0.439 46 K N 3.489 123.713 120.400 -0.293 0.000 2.057 46 K HA -0.052 4.267 4.320 -0.001 0.000 0.207 46 K C 0.631 177.056 176.600 -0.291 0.000 1.049 46 K CA 1.466 57.479 56.287 -0.457 0.000 0.931 46 K CB 0.008 32.306 32.500 -0.336 0.000 0.714 46 K HN 0.967 nan 8.250 nan 0.000 0.440 47 N N -2.414 116.198 118.700 -0.147 0.000 3.179 47 N HA 0.079 4.818 4.740 -0.001 0.000 0.250 47 N C 0.053 175.536 175.510 -0.044 0.000 1.507 47 N CA -0.707 52.303 53.050 -0.068 0.000 0.883 47 N CB 0.882 39.342 38.487 -0.044 0.000 1.435 47 N HN -0.268 nan 8.380 nan 0.000 0.532 48 K N -0.608 119.780 120.400 -0.021 0.000 2.147 48 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 48 K C 1.766 178.354 176.600 -0.021 0.000 1.049 48 K CA 1.166 57.443 56.287 -0.015 0.000 0.936 48 K CB -0.034 32.464 32.500 -0.005 0.000 0.722 48 K HN 0.440 nan 8.250 nan 0.000 0.446 49 R N 0.810 121.297 120.500 -0.022 0.000 2.070 49 R HA -0.034 4.305 4.340 -0.001 0.000 0.233 49 R C 1.970 178.251 176.300 -0.031 0.000 1.137 49 R CA 1.885 57.972 56.100 -0.023 0.000 0.945 49 R CB -0.940 29.348 30.300 -0.021 0.000 0.845 49 R HN 0.283 nan 8.270 nan 0.000 0.430 50 A N 0.759 123.554 122.820 -0.042 0.000 1.892 50 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 50 A C 2.089 179.648 177.584 -0.043 0.000 1.188 50 A CA 1.755 53.762 52.037 -0.049 0.000 0.631 50 A CB -0.943 18.015 19.000 -0.070 0.000 0.822 50 A HN 0.381 nan 8.150 nan 0.000 0.447 51 L N -0.210 120.989 121.223 -0.040 0.000 2.012 51 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 51 L C 2.356 179.206 176.870 -0.032 0.000 1.073 51 L CA 1.844 56.663 54.840 -0.034 0.000 0.748 51 L CB -0.607 41.435 42.059 -0.028 0.000 0.891 51 L HN 0.436 nan 8.230 nan 0.000 0.431 52 L N -0.770 120.436 121.223 -0.027 0.000 2.017 52 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 52 L C 2.314 179.170 176.870 -0.023 0.000 1.073 52 L CA 1.552 56.379 54.840 -0.022 0.000 0.745 52 L CB -0.849 41.200 42.059 -0.016 0.000 0.894 52 L HN 0.325 nan 8.230 nan 0.000 0.432 53 D N 0.058 120.442 120.400 -0.027 0.000 2.144 53 D HA -0.151 4.489 4.640 -0.001 0.000 0.199 53 D C 2.170 178.454 176.300 -0.027 0.000 0.984 53 D CA 1.473 55.456 54.000 -0.029 0.000 0.834 53 D CB 0.053 40.834 40.800 -0.032 0.000 0.955 53 D HN 0.337 nan 8.370 nan 0.000 0.465 54 A N 0.637 123.438 122.820 -0.030 0.000 1.930 54 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 54 A C 2.390 179.957 177.584 -0.028 0.000 1.175 54 A CA 0.653 52.672 52.037 -0.031 0.000 0.627 54 A CB -0.604 18.376 19.000 -0.034 0.000 0.815 54 A HN 0.171 nan 8.150 nan 0.000 0.443 55 L N -0.805 120.399 121.223 -0.033 0.000 2.056 55 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 55 L C 3.100 179.966 176.870 -0.006 0.000 1.078 55 L CA 0.935 55.748 54.840 -0.044 0.000 0.749 55 L CB -0.587 41.434 42.059 -0.063 0.000 0.901 55 L HN 0.425 nan 8.230 nan 0.000 0.433 56 A N -0.165 122.665 122.820 0.017 0.000 1.908 56 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 56 A C 2.326 179.974 177.584 0.107 0.000 1.181 56 A CA 2.051 54.133 52.037 0.075 0.000 0.627 56 A CB -0.828 18.189 19.000 0.028 0.000 0.818 56 A HN 0.212 nan 8.150 nan 0.000 0.445 57 V N -0.180 119.765 119.914 0.053 0.000 2.379 57 V HA -0.160 3.959 4.120 -0.001 0.000 0.245 57 V C 2.577 178.704 176.094 0.054 0.000 1.044 57 V CA 1.908 64.241 62.300 0.056 0.000 1.036 57 V CB -0.664 31.163 31.823 0.007 0.000 0.664 57 V HN 0.487 nan 8.190 nan 0.000 0.453 58 E N 0.146 120.358 120.200 0.020 0.000 2.077 58 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 58 E C 2.192 178.805 176.600 0.023 0.000 0.989 58 E CA 1.384 57.783 56.400 -0.000 0.000 0.800 58 E CB -0.307 29.373 29.700 -0.034 0.000 0.746 58 E HN 0.557 nan 8.360 nan 0.000 0.452 59 I N 0.719 121.326 120.570 0.061 0.000 2.194 59 I HA -0.313 3.857 4.170 -0.001 0.000 0.246 59 I C 2.400 178.645 176.117 0.215 0.000 1.093 59 I CA 1.031 62.435 61.300 0.172 0.000 1.355 59 I CB -0.189 37.918 38.000 0.178 0.000 1.046 59 I HN 0.081 nan 8.210 nan 0.000 0.413 60 L N -0.069 121.272 121.223 0.197 0.000 2.095 60 L HA -0.062 4.277 4.340 -0.001 0.000 0.204 60 L C 2.776 179.754 176.870 0.180 0.000 1.080 60 L CA 0.967 55.957 54.840 0.250 0.000 0.759 60 L CB -0.621 41.624 42.059 0.310 0.000 0.914 60 L HN 0.172 nan 8.230 nan 0.000 0.439 61 A N 0.128 123.003 122.820 0.091 0.000 2.024 61 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 61 A C 2.356 179.929 177.584 -0.018 0.000 1.164 61 A CA 1.467 53.524 52.037 0.033 0.000 0.643 61 A CB -0.382 18.620 19.000 0.003 0.000 0.806 61 A HN 0.355 nan 8.150 nan 0.000 0.451 62 R N -2.118 118.325 120.500 -0.094 0.000 2.128 62 R HA 0.082 4.421 4.340 -0.001 0.000 0.211 62 R C 0.955 177.002 176.300 -0.422 0.000 1.067 62 R CA 1.054 56.962 56.100 -0.321 0.000 1.010 62 R CB -0.015 29.959 30.300 -0.544 0.000 0.922 62 R HN 0.622 nan 8.270 nan 0.000 0.457 63 H N -1.900 117.254 119.070 0.140 0.000 3.058 63 H HA 0.125 4.680 4.556 -0.001 0.000 0.266 63 H C -0.150 175.279 175.328 0.168 0.000 1.135 63 H CA -0.113 56.009 56.048 0.123 0.000 1.174 63 H CB 0.480 30.296 29.762 0.090 0.000 1.581 63 H HN 0.039 nan 8.280 nan 0.000 0.553 64 H N 2.481 121.653 119.070 0.170 0.000 2.982 64 H HA 0.107 4.662 4.556 -0.001 0.000 0.261 64 H C 0.091 175.493 175.328 0.123 0.000 1.603 64 H CA -0.663 55.484 56.048 0.165 0.000 1.398 64 H CB -0.077 29.783 29.762 0.164 0.000 1.693 64 H HN 0.150 nan 8.280 nan 0.000 0.535 65 D N 2.165 122.760 120.400 0.326 0.000 2.117 65 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 65 D C 0.127 176.488 176.300 0.102 0.000 0.987 65 D CA 1.222 55.326 54.000 0.173 0.000 0.829 65 D CB 0.043 40.939 40.800 0.161 0.000 0.961 65 D HN 0.449 nan 8.370 nan 0.000 0.460 66 Y N 0.711 121.105 120.300 0.155 0.000 2.888 66 Y HA 0.245 4.795 4.550 -0.001 0.000 0.341 66 Y C 1.051 176.938 175.900 -0.021 0.000 1.241 66 Y CA -0.475 57.676 58.100 0.085 0.000 1.440 66 Y CB 0.368 38.884 38.460 0.093 0.000 1.517 66 Y HN -0.178 nan 8.280 nan 0.000 0.518 67 S N 1.108 116.775 115.700 -0.055 0.000 2.439 67 S HA 0.212 4.681 4.470 -0.001 0.000 0.224 67 S C 0.354 175.008 174.600 0.091 0.000 1.029 67 S CA 0.369 58.461 58.200 -0.180 0.000 0.946 67 S CB 0.247 63.302 63.200 -0.241 0.000 0.797 67 S HN 0.340 nan 8.310 nan 0.000 0.504 68 L N 1.206 122.473 121.223 0.073 0.000 2.323 68 L HA 0.523 4.863 4.340 -0.001 0.000 0.265 68 L C -2.841 174.059 176.870 0.050 0.000 1.012 68 L CA -2.656 52.182 54.840 -0.003 0.000 0.820 68 L CB 1.460 43.449 42.059 -0.117 0.000 1.334 68 L HN -0.159 nan 8.230 nan 0.000 0.427 69 P HA 0.241 nan 4.420 nan 0.000 0.277 69 P C -0.892 176.342 177.300 -0.109 0.000 1.240 69 P CA -0.301 62.627 63.100 -0.286 0.000 0.798 69 P CB 0.978 31.758 31.700 -1.535 0.000 0.979 70 A N 1.969 124.848 122.820 0.098 0.000 2.259 70 A HA 0.607 4.927 4.320 -0.001 0.000 0.278 70 A C 0.076 177.700 177.584 0.066 0.000 1.107 70 A CA -0.303 51.775 52.037 0.067 0.000 0.828 70 A CB -0.289 18.807 19.000 0.159 0.000 1.111 70 A HN 0.546 nan 8.150 nan 0.000 0.498 71 A N -0.657 122.198 122.820 0.060 0.000 2.451 71 A HA 0.501 4.820 4.320 -0.001 0.000 0.266 71 A C 1.515 179.161 177.584 0.103 0.000 1.119 71 A CA 0.695 52.776 52.037 0.073 0.000 0.786 71 A CB -0.964 18.065 19.000 0.048 0.000 1.061 71 A HN 2.688 nan 8.150 nan 0.000 0.503 72 G N 1.599 110.478 108.800 0.131 0.000 2.363 72 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.238 72 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.238 72 G C 0.419 175.423 174.900 0.173 0.000 1.062 72 G CA 0.566 45.745 45.100 0.131 0.000 0.629 72 G HN 1.181 nan 8.290 nan 0.000 0.514 73 E N 1.989 122.309 120.200 0.199 0.000 2.653 73 E HA 0.336 4.685 4.350 -0.001 0.000 0.264 73 E C 1.265 178.067 176.600 0.337 0.000 0.949 73 E CA 0.511 57.056 56.400 0.241 0.000 0.953 73 E CB 0.244 30.105 29.700 0.269 0.000 0.925 73 E HN 0.735 nan 8.360 nan 0.000 0.475 74 S N 4.731 120.581 115.700 0.251 0.000 2.634 74 S HA 0.059 4.529 4.470 -0.001 0.000 0.261 74 S C 1.215 176.069 174.600 0.424 0.000 1.271 74 S CA -0.245 58.090 58.200 0.224 0.000 0.985 74 S CB 0.332 63.539 63.200 0.013 0.000 0.968 74 S HN 0.842 nan 8.310 nan 0.000 0.568 75 W N 0.191 121.665 121.300 0.290 0.000 2.476 75 W HA -0.024 4.635 4.660 -0.001 0.000 0.281 75 W C 1.243 178.007 176.519 0.408 0.000 1.230 75 W CA 0.740 58.341 57.345 0.427 0.000 1.287 75 W CB -1.066 28.546 29.460 0.254 0.000 1.108 75 W HN 0.610 nan 8.180 nan 0.000 0.567 76 Q N 1.708 121.209 119.800 -0.499 0.000 2.050 76 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 76 Q C 2.704 178.651 176.000 -0.087 0.000 0.980 76 Q CA 2.951 58.439 55.803 -0.525 0.000 0.840 76 Q CB -0.810 27.447 28.738 -0.802 0.000 0.898 76 Q HN 0.227 nan 8.270 nan 0.000 0.424 77 S N -0.307 115.368 115.700 -0.043 0.000 2.353 77 S HA -0.210 4.259 4.470 -0.001 0.000 0.222 77 S C 1.687 176.299 174.600 0.021 0.000 1.035 77 S CA 1.307 59.504 58.200 -0.005 0.000 1.025 77 S CB -0.447 62.776 63.200 0.038 0.000 0.902 77 S HN 0.465 nan 8.310 nan 0.000 0.440 78 F N 2.333 122.337 119.950 0.089 0.000 2.069 78 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 78 F C 1.903 177.749 175.800 0.077 0.000 1.113 78 F CA 1.728 59.771 58.000 0.072 0.000 1.214 78 F CB -0.605 38.524 39.000 0.215 0.000 0.978 78 F HN 0.209 nan 8.300 nan 0.000 0.474 79 L N -0.032 121.163 121.223 -0.047 0.000 2.127 79 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 79 L C 2.742 179.535 176.870 -0.127 0.000 1.089 79 L CA 1.687 56.469 54.840 -0.096 0.000 0.757 79 L CB -0.771 41.457 42.059 0.282 0.000 0.899 79 L HN 0.224 nan 8.230 nan 0.000 0.434 80 R N 0.281 120.718 120.500 -0.106 0.000 2.055 80 R HA -0.123 4.217 4.340 -0.001 0.000 0.228 80 R C 2.203 178.415 176.300 -0.147 0.000 1.143 80 R CA 1.387 57.434 56.100 -0.089 0.000 0.945 80 R CB -0.068 30.180 30.300 -0.087 0.000 0.841 80 R HN 0.318 nan 8.270 nan 0.000 0.429 81 N N 1.272 119.788 118.700 -0.307 0.000 2.061 81 N HA -0.244 4.496 4.740 -0.001 0.000 0.193 81 N C 1.490 176.794 175.510 -0.344 0.000 1.030 81 N CA 1.481 54.259 53.050 -0.453 0.000 0.856 81 N CB -0.787 37.052 38.487 -1.079 0.000 1.023 81 N HN 0.410 nan 8.380 nan 0.000 0.424 82 N N 0.918 119.335 118.700 -0.473 0.000 2.205 82 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 82 N C 1.386 176.926 175.510 0.051 0.000 1.015 82 N CA 1.200 54.115 53.050 -0.224 0.000 0.862 82 N CB 0.060 38.113 38.487 -0.723 0.000 0.986 82 N HN 0.187 nan 8.380 nan 0.000 0.429 83 A N 0.935 123.779 122.820 0.039 0.000 2.016 83 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 83 A C 2.305 180.056 177.584 0.278 0.000 1.162 83 A CA 0.570 52.757 52.037 0.250 0.000 0.662 83 A CB -0.252 18.931 19.000 0.306 0.000 0.812 83 A HN 0.319 nan 8.150 nan 0.000 0.450 84 M N -1.171 118.541 119.600 0.187 0.000 2.099 84 M HA -0.099 4.381 4.480 -0.001 0.000 0.262 84 M C 2.455 178.792 176.300 0.062 0.000 1.067 84 M CA 1.556 56.936 55.300 0.135 0.000 1.124 84 M CB -0.559 32.104 32.600 0.105 0.000 1.353 84 M HN 0.401 nan 8.290 nan 0.000 0.410 85 S N 0.312 116.089 115.700 0.129 0.000 2.370 85 S HA -0.144 4.325 4.470 -0.001 0.000 0.226 85 S C 1.624 176.175 174.600 -0.083 0.000 1.033 85 S CA 1.207 59.495 58.200 0.148 0.000 1.011 85 S CB -0.334 63.131 63.200 0.442 0.000 0.852 85 S HN 0.405 nan 8.310 nan 0.000 0.457 86 F N 2.460 122.216 119.950 -0.324 0.000 2.234 86 F HA 0.062 4.588 4.527 -0.001 0.000 0.299 86 F C 2.164 177.774 175.800 -0.317 0.000 1.087 86 F CA 1.273 58.972 58.000 -0.500 0.000 1.340 86 F CB -0.442 38.423 39.000 -0.225 0.000 1.031 86 F HN 0.112 nan 8.300 nan 0.000 0.500 87 R N 0.133 120.463 120.500 -0.283 0.000 2.057 87 R HA -0.054 4.285 4.340 -0.001 0.000 0.229 87 R C 2.475 178.537 176.300 -0.397 0.000 1.136 87 R CA 1.146 56.951 56.100 -0.492 0.000 0.952 87 R CB -0.335 29.580 30.300 -0.642 0.000 0.848 87 R HN 0.113 nan 8.270 nan 0.000 0.430 88 R N 0.309 120.650 120.500 -0.264 0.000 2.132 88 R HA -0.187 4.152 4.340 -0.001 0.000 0.233 88 R C 2.412 178.589 176.300 -0.205 0.000 1.125 88 R CA 1.921 57.899 56.100 -0.203 0.000 0.914 88 R CB -0.781 29.451 30.300 -0.113 0.000 0.845 88 R HN 0.377 nan 8.270 nan 0.000 0.431 89 A N 1.295 124.024 122.820 -0.151 0.000 1.915 89 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 89 A C 2.208 179.728 177.584 -0.106 0.000 1.198 89 A CA 1.702 53.697 52.037 -0.069 0.000 0.647 89 A CB -0.870 18.128 19.000 -0.003 0.000 0.825 89 A HN 0.305 nan 8.150 nan 0.000 0.456 90 L N -1.119 119.952 121.223 -0.253 0.000 2.353 90 L HA -0.088 4.251 4.340 -0.001 0.000 0.220 90 L C 2.097 178.852 176.870 -0.192 0.000 1.133 90 L CA 0.569 55.250 54.840 -0.264 0.000 0.798 90 L CB -0.248 41.495 42.059 -0.526 0.000 0.922 90 L HN 0.408 nan 8.230 nan 0.000 0.445 91 L N -1.496 119.598 121.223 -0.216 0.000 2.513 91 L HA 0.033 4.372 4.340 -0.001 0.000 0.222 91 L C 2.398 179.144 176.870 -0.208 0.000 1.096 91 L CA 0.045 54.766 54.840 -0.198 0.000 0.857 91 L CB -0.234 41.691 42.059 -0.222 0.000 1.026 91 L HN 0.107 nan 8.230 nan 0.000 0.469 92 R N -0.137 120.200 120.500 -0.273 0.000 2.341 92 R HA -0.065 4.275 4.340 -0.001 0.000 0.213 92 R C -0.800 175.068 176.300 -0.720 0.000 1.082 92 R CA 0.728 56.521 56.100 -0.511 0.000 1.017 92 R CB 0.148 30.014 30.300 -0.723 0.000 0.860 92 R HN 0.149 nan 8.270 nan 0.000 0.473 93 Y N -0.803 119.446 120.300 -0.086 0.000 2.479 93 Y HA 0.282 4.831 4.550 -0.001 0.000 0.338 93 Y C -0.159 175.712 175.900 -0.047 0.000 1.055 93 Y CA -1.134 56.937 58.100 -0.049 0.000 1.023 93 Y CB 1.047 39.499 38.460 -0.013 0.000 1.287 93 Y HN -0.185 nan 8.280 nan 0.000 0.447 94 R N 1.892 122.462 120.500 0.118 0.000 2.583 94 R HA -0.029 4.311 4.340 -0.001 0.000 0.274 94 R C -0.459 175.873 176.300 0.053 0.000 0.998 94 R CA 1.208 57.338 56.100 0.051 0.000 1.081 94 R CB -0.010 30.314 30.300 0.040 0.000 0.940 94 R HN 0.938 nan 8.270 nan 0.000 0.413 95 D N 1.820 122.233 120.400 0.021 0.000 3.059 95 D HA -0.213 4.427 4.640 -0.001 0.000 0.213 95 D C 1.206 177.523 176.300 0.029 0.000 1.144 95 D CA 1.382 55.392 54.000 0.018 0.000 0.975 95 D CB -1.073 39.738 40.800 0.019 0.000 1.125 95 D HN 0.856 nan 8.370 nan 0.000 0.412 96 G N 0.897 109.723 108.800 0.043 0.000 2.719 96 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.219 96 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.219 96 G C 1.833 176.756 174.900 0.037 0.000 1.234 96 G CA 2.500 47.634 45.100 0.056 0.000 0.788 96 G HN 0.706 nan 8.290 nan 0.000 0.619 97 A N 0.635 123.443 122.820 -0.021 0.000 1.915 97 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 97 A C 2.325 179.942 177.584 0.055 0.000 1.198 97 A CA 2.528 54.553 52.037 -0.020 0.000 0.647 97 A CB -0.522 18.434 19.000 -0.074 0.000 0.825 97 A HN 0.498 nan 8.150 nan 0.000 0.456 98 K N -0.732 119.689 120.400 0.036 0.000 2.148 98 K HA -0.014 4.306 4.320 -0.001 0.000 0.204 98 K C 1.835 178.469 176.600 0.056 0.000 1.050 98 K CA 1.197 57.509 56.287 0.042 0.000 0.942 98 K CB -0.291 32.223 32.500 0.023 0.000 0.724 98 K HN 0.369 nan 8.250 nan 0.000 0.446 99 V N 0.523 120.477 119.914 0.066 0.000 2.307 99 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 99 V C 2.187 178.337 176.094 0.093 0.000 1.045 99 V CA 2.015 64.353 62.300 0.063 0.000 1.024 99 V CB -0.569 31.289 31.823 0.058 0.000 0.651 99 V HN 0.366 nan 8.190 nan 0.000 0.449 100 H N -0.549 118.550 119.070 0.049 0.000 2.456 100 H HA -0.144 4.411 4.556 -0.001 0.000 0.296 100 H C 1.953 177.337 175.328 0.092 0.000 1.079 100 H CA 1.453 57.554 56.048 0.088 0.000 1.322 100 H CB -0.025 29.814 29.762 0.127 0.000 1.388 100 H HN 0.256 nan 8.280 nan 0.000 0.538 101 L N 0.280 121.592 121.223 0.150 0.000 1.990 101 L HA -0.065 4.274 4.340 -0.001 0.000 0.213 101 L C 2.009 178.889 176.870 0.016 0.000 1.072 101 L CA 2.148 57.049 54.840 0.101 0.000 0.755 101 L CB -0.967 41.142 42.059 0.084 0.000 0.889 101 L HN 0.410 nan 8.230 nan 0.000 0.432 102 G N -0.936 107.862 108.800 -0.004 0.000 3.574 102 G HA2 0.355 4.315 3.960 -0.001 0.000 0.262 102 G HA3 0.355 4.315 3.960 -0.001 0.000 0.262 102 G C -0.108 174.764 174.900 -0.046 0.000 1.231 102 G CA 0.533 45.623 45.100 -0.016 0.000 1.608 102 G HN 0.489 nan 8.290 nan 0.000 0.628 103 T N -3.111 111.388 114.554 -0.093 0.000 2.792 103 T HA 0.758 5.107 4.350 -0.001 0.000 0.303 103 T C -1.004 173.632 174.700 -0.107 0.000 1.310 103 T CA -1.075 60.958 62.100 -0.111 0.000 1.007 103 T CB 2.856 71.627 68.868 -0.162 0.000 1.335 103 T HN 0.237 nan 8.240 nan 0.000 0.504 104 R N 0.848 121.315 120.500 -0.054 0.000 2.740 104 R HA 0.692 5.031 4.340 -0.001 0.000 0.273 104 R C -2.687 173.635 176.300 0.036 0.000 0.998 104 R CA -1.823 54.279 56.100 0.003 0.000 0.900 104 R CB 1.281 31.601 30.300 0.034 0.000 1.223 104 R HN 0.713 nan 8.270 nan 0.000 0.466 105 P HA -0.083 nan 4.420 nan 0.000 0.257 105 P C -0.998 176.382 177.300 0.133 0.000 1.153 105 P CA 0.401 63.578 63.100 0.128 0.000 0.762 105 P CB 0.391 32.202 31.700 0.185 0.000 0.743 106 D N 1.809 122.205 120.400 -0.007 0.000 2.283 106 D HA 0.020 4.660 4.640 -0.001 0.000 0.248 106 D C 1.308 177.255 176.300 -0.588 0.000 1.072 106 D CA -0.484 53.417 54.000 -0.166 0.000 0.929 106 D CB 0.836 41.561 40.800 -0.125 0.000 1.182 106 D HN 0.302 nan 8.370 nan 0.000 0.433 107 E N 1.302 120.923 120.200 -0.965 0.000 2.136 107 E HA -0.327 4.022 4.350 -0.001 0.000 0.208 107 E C 1.596 177.650 176.600 -0.910 0.000 1.035 107 E CA 1.354 56.740 56.400 -1.690 0.000 0.838 107 E CB -0.043 29.253 29.700 -0.672 0.000 0.748 107 E HN 0.501 nan 8.360 nan 0.000 0.459 108 K N 0.383 120.525 120.400 -0.429 0.000 2.160 108 K HA -0.202 4.117 4.320 -0.001 0.000 0.206 108 K C 1.804 178.324 176.600 -0.134 0.000 1.047 108 K CA 1.292 57.455 56.287 -0.207 0.000 0.930 108 K CB -0.149 32.275 32.500 -0.126 0.000 0.720 108 K HN 0.339 nan 8.250 nan 0.000 0.450 109 Q N -0.638 119.082 119.800 -0.134 0.000 2.246 109 Q HA 0.031 4.370 4.340 -0.001 0.000 0.202 109 Q C 0.876 176.960 176.000 0.140 0.000 0.883 109 Q CA -0.118 55.688 55.803 0.006 0.000 0.952 109 Q CB 0.245 29.007 28.738 0.039 0.000 1.078 109 Q HN 0.261 nan 8.270 nan 0.000 0.493 110 Y N 1.496 121.795 120.300 -0.002 0.000 2.109 110 Y HA -0.168 4.382 4.550 -0.000 0.000 0.285 110 Y C 1.664 177.558 175.900 -0.010 0.000 1.131 110 Y CA 0.796 58.893 58.100 -0.005 0.000 1.121 110 Y CB -0.526 37.931 38.460 -0.005 0.000 0.987 110 Y HN 0.163 nan 8.280 nan 0.000 0.495 111 D N -0.849 119.651 120.400 0.166 0.000 2.149 111 D HA -0.149 4.491 4.640 -0.001 0.000 0.198 111 D C 2.106 178.430 176.300 0.040 0.000 0.990 111 D CA 2.091 56.136 54.000 0.075 0.000 0.839 111 D CB -0.427 40.400 40.800 0.045 0.000 0.948 111 D HN 0.250 nan 8.370 nan 0.000 0.460 112 T N -0.300 114.276 114.554 0.037 0.000 2.737 112 T HA -0.080 4.269 4.350 -0.001 0.000 0.265 112 T C 2.140 176.851 174.700 0.018 0.000 1.038 112 T CA 0.785 62.890 62.100 0.007 0.000 1.144 112 T CB -0.341 68.523 68.868 -0.007 0.000 0.866 112 T HN -0.016 nan 8.240 nan 0.000 0.434 113 V N 1.375 121.319 119.914 0.050 0.000 2.667 113 V HA -0.074 4.046 4.120 -0.001 0.000 0.252 113 V C 2.505 178.615 176.094 0.026 0.000 1.065 113 V CA 1.530 63.858 62.300 0.047 0.000 1.083 113 V CB -0.519 31.347 31.823 0.072 0.000 0.692 113 V HN 0.414 nan 8.190 nan 0.000 0.468 114 E N 0.714 120.928 120.200 0.023 0.000 2.072 114 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 114 E C 2.187 178.786 176.600 -0.003 0.000 0.985 114 E CA 1.981 58.380 56.400 -0.000 0.000 0.801 114 E CB -0.445 29.254 29.700 -0.003 0.000 0.750 114 E HN 0.546 nan 8.360 nan 0.000 0.452 115 T N 0.914 115.465 114.554 -0.005 0.000 2.622 115 T HA -0.233 4.117 4.350 -0.001 0.000 0.266 115 T C 1.797 176.489 174.700 -0.013 0.000 1.047 115 T CA 1.807 63.897 62.100 -0.017 0.000 1.159 115 T CB -0.406 68.431 68.868 -0.050 0.000 0.863 115 T HN 0.302 nan 8.240 nan 0.000 0.422 116 Q N 0.481 120.257 119.800 -0.040 0.000 2.133 116 Q HA -0.111 4.228 4.340 -0.001 0.000 0.208 116 Q C 2.410 178.438 176.000 0.046 0.000 0.991 116 Q CA 1.353 57.138 55.803 -0.031 0.000 0.867 116 Q CB -0.545 28.230 28.738 0.062 0.000 0.911 116 Q HN 0.488 nan 8.270 nan 0.000 0.417 117 L N -0.077 121.156 121.223 0.016 0.000 2.056 117 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 117 L C 2.676 179.539 176.870 -0.012 0.000 1.078 117 L CA 1.227 56.058 54.840 -0.015 0.000 0.749 117 L CB -0.380 41.660 42.059 -0.032 0.000 0.901 117 L HN 0.167 nan 8.230 nan 0.000 0.433 118 R N -0.192 120.312 120.500 0.007 0.000 2.075 118 R HA -0.212 4.127 4.340 -0.001 0.000 0.232 118 R C 2.409 178.721 176.300 0.020 0.000 1.126 118 R CA 1.450 57.552 56.100 0.004 0.000 0.963 118 R CB -0.366 29.940 30.300 0.010 0.000 0.858 118 R HN 0.201 nan 8.270 nan 0.000 0.435 119 F N 0.968 120.860 119.950 -0.097 0.000 2.192 119 F HA -0.252 4.275 4.527 -0.000 0.000 0.301 119 F C 1.922 177.694 175.800 -0.047 0.000 1.079 119 F CA 1.522 59.458 58.000 -0.107 0.000 1.303 119 F CB 0.009 38.862 39.000 -0.244 0.000 1.024 119 F HN 0.039 nan 8.300 nan 0.000 0.494 120 M N -0.022 119.531 119.600 -0.078 0.000 2.193 120 M HA -0.093 4.386 4.480 -0.001 0.000 0.265 120 M C 2.392 178.656 176.300 -0.061 0.000 1.071 120 M CA 1.920 57.146 55.300 -0.123 0.000 1.140 120 M CB -1.836 30.650 32.600 -0.190 0.000 1.369 120 M HN 0.305 nan 8.290 nan 0.000 0.423 121 T N -1.043 113.473 114.554 -0.064 0.000 2.746 121 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 121 T C 1.452 176.102 174.700 -0.083 0.000 1.039 121 T CA 1.292 63.362 62.100 -0.051 0.000 1.142 121 T CB -0.621 68.216 68.868 -0.052 0.000 0.866 121 T HN 0.478 nan 8.240 nan 0.000 0.444 122 E N 1.427 121.562 120.200 -0.109 0.000 2.515 122 E HA 0.025 4.374 4.350 -0.001 0.000 0.201 122 E C 1.134 177.647 176.600 -0.145 0.000 1.071 122 E CA 0.212 56.545 56.400 -0.111 0.000 0.880 122 E CB -0.141 29.500 29.700 -0.097 0.000 0.828 122 E HN 0.538 nan 8.360 nan 0.000 0.540 123 N N -0.055 118.537 118.700 -0.180 0.000 2.238 123 N HA 0.052 4.791 4.740 -0.001 0.000 0.222 123 N C 0.540 175.912 175.510 -0.229 0.000 1.133 123 N CA 0.513 53.462 53.050 -0.169 0.000 0.854 123 N CB 1.536 39.919 38.487 -0.172 0.000 1.041 123 N HN 0.243 nan 8.380 nan 0.000 0.510 124 G N 0.690 109.365 108.800 -0.208 0.000 2.141 124 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.231 124 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.231 124 G C -0.300 174.371 174.900 -0.381 0.000 0.984 124 G CA -0.389 44.547 45.100 -0.273 0.000 0.660 124 G HN 0.218 nan 8.290 nan 0.000 0.525 125 F N 2.513 122.310 119.950 -0.256 0.000 2.420 125 F HA 0.617 5.143 4.527 -0.001 0.000 0.342 125 F C 1.216 176.889 175.800 -0.211 0.000 1.113 125 F CA -0.403 57.431 58.000 -0.277 0.000 1.059 125 F CB 1.671 40.449 39.000 -0.370 0.000 1.128 125 F HN 0.275 nan 8.300 nan 0.000 0.475 126 S N 3.622 119.334 115.700 0.021 0.000 2.600 126 S HA 0.121 4.591 4.470 -0.001 0.000 0.265 126 S C 1.138 175.693 174.600 -0.075 0.000 1.325 126 S CA -0.788 57.384 58.200 -0.047 0.000 1.002 126 S CB 0.847 64.005 63.200 -0.069 0.000 0.921 126 S HN 0.681 nan 8.310 nan 0.000 0.554 127 L N 1.250 122.415 121.223 -0.097 0.000 2.013 127 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 127 L C 2.745 179.499 176.870 -0.193 0.000 1.073 127 L CA 1.967 56.734 54.840 -0.123 0.000 0.753 127 L CB -1.125 40.872 42.059 -0.102 0.000 0.890 127 L HN 0.931 nan 8.230 nan 0.000 0.432 128 R N -0.720 119.636 120.500 -0.240 0.000 2.070 128 R HA -0.170 4.170 4.340 -0.001 0.000 0.232 128 R C 2.053 178.008 176.300 -0.575 0.000 1.138 128 R CA 1.886 57.728 56.100 -0.429 0.000 0.936 128 R CB -0.373 29.663 30.300 -0.439 0.000 0.839 128 R HN 0.446 nan 8.270 nan 0.000 0.429 129 D N -0.751 119.420 120.400 -0.382 0.000 2.123 129 D HA -0.138 4.501 4.640 -0.001 0.000 0.196 129 D C 1.703 177.761 176.300 -0.403 0.000 0.992 129 D CA 1.634 55.470 54.000 -0.272 0.000 0.833 129 D CB -0.497 40.313 40.800 0.016 0.000 0.954 129 D HN 0.516 nan 8.370 nan 0.000 0.455 130 G N 0.696 109.262 108.800 -0.389 0.000 2.448 130 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.219 130 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.219 130 G C 1.621 176.262 174.900 -0.432 0.000 1.127 130 G CA 0.408 45.151 45.100 -0.593 0.000 0.766 130 G HN 0.231 nan 8.290 nan 0.000 0.552 131 L N -0.967 120.073 121.223 -0.305 0.000 2.095 131 L HA 0.212 4.551 4.340 -0.001 0.000 0.204 131 L C 2.463 179.285 176.870 -0.080 0.000 1.080 131 L CA 1.060 55.794 54.840 -0.177 0.000 0.759 131 L CB -0.506 41.470 42.059 -0.138 0.000 0.914 131 L HN 0.183 nan 8.230 nan 0.000 0.439 132 Y N 0.205 120.360 120.300 -0.242 0.000 2.181 132 Y HA -0.128 4.422 4.550 -0.001 0.000 0.288 132 Y C 2.649 178.326 175.900 -0.371 0.000 1.146 132 Y CA 0.643 58.606 58.100 -0.227 0.000 1.164 132 Y CB -1.531 36.829 38.460 -0.167 0.000 0.982 132 Y HN 0.317 nan 8.280 nan 0.000 0.515 133 A N 0.352 122.870 122.820 -0.504 0.000 1.858 133 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 133 A C 2.405 179.743 177.584 -0.410 0.000 1.190 133 A CA 1.773 53.211 52.037 -0.998 0.000 0.617 133 A CB -1.101 17.083 19.000 -1.359 0.000 0.827 133 A HN 0.403 nan 8.150 nan 0.000 0.443 134 I N 0.012 120.413 120.570 -0.282 0.000 2.286 134 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 134 I C 2.612 178.677 176.117 -0.087 0.000 1.115 134 I CA 1.497 62.732 61.300 -0.108 0.000 1.392 134 I CB -0.276 37.679 38.000 -0.074 0.000 1.065 134 I HN 0.265 nan 8.210 nan 0.000 0.418 135 S N 0.828 116.447 115.700 -0.135 0.000 2.368 135 S HA -0.119 4.350 4.470 -0.001 0.000 0.224 135 S C 2.287 176.668 174.600 -0.365 0.000 1.029 135 S CA 1.206 59.236 58.200 -0.283 0.000 0.988 135 S CB -0.348 62.713 63.200 -0.232 0.000 0.838 135 S HN 0.537 nan 8.310 nan 0.000 0.462 136 A N 1.414 124.177 122.820 -0.096 0.000 1.883 136 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 136 A C 2.350 180.071 177.584 0.228 0.000 1.186 136 A CA 1.687 53.796 52.037 0.120 0.000 0.624 136 A CB -1.040 18.167 19.000 0.346 0.000 0.822 136 A HN 0.340 nan 8.150 nan 0.000 0.444 137 V N -0.241 119.818 119.914 0.242 0.000 2.407 137 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 137 V C 2.779 179.076 176.094 0.337 0.000 1.055 137 V CA 2.273 64.760 62.300 0.312 0.000 1.049 137 V CB -0.829 31.149 31.823 0.257 0.000 0.662 137 V HN 0.558 nan 8.190 nan 0.000 0.455 138 S N -1.166 114.657 115.700 0.205 0.000 2.343 138 S HA -0.208 4.261 4.470 -0.001 0.000 0.219 138 S C 1.811 176.660 174.600 0.415 0.000 1.033 138 S CA 1.743 60.110 58.200 0.278 0.000 1.014 138 S CB -0.427 62.835 63.200 0.104 0.000 0.915 138 S HN 0.745 nan 8.310 nan 0.000 0.435 139 H N -0.887 118.346 119.070 0.271 0.000 2.352 139 H HA -0.111 4.445 4.556 -0.001 0.000 0.299 139 H C 2.063 177.540 175.328 0.248 0.000 1.097 139 H CA 1.496 57.682 56.048 0.230 0.000 1.311 139 H CB -0.206 29.671 29.762 0.190 0.000 1.377 139 H HN 0.368 nan 8.280 nan 0.000 0.504 140 F N 1.838 121.961 119.950 0.288 0.000 2.102 140 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 140 F C 2.290 178.241 175.800 0.251 0.000 1.105 140 F CA 1.733 59.864 58.000 0.220 0.000 1.239 140 F CB -0.719 38.382 39.000 0.168 0.000 0.991 140 F HN -0.063 nan 8.300 nan 0.000 0.474 141 T N 1.508 116.161 114.554 0.166 0.000 2.708 141 T HA -0.196 4.154 4.350 -0.001 0.000 0.266 141 T C 1.902 176.525 174.700 -0.128 0.000 1.037 141 T CA 1.531 63.654 62.100 0.039 0.000 1.146 141 T CB -0.703 68.320 68.868 0.257 0.000 0.865 141 T HN 0.241 nan 8.240 nan 0.000 0.435 142 L N 1.426 122.658 121.223 0.015 0.000 1.989 142 L HA 0.019 4.359 4.340 -0.001 0.000 0.211 142 L C 2.653 179.487 176.870 -0.060 0.000 1.071 142 L CA 2.224 57.041 54.840 -0.038 0.000 0.749 142 L CB -1.297 40.843 42.059 0.136 0.000 0.890 142 L HN 0.311 nan 8.230 nan 0.000 0.431 143 G N -1.169 107.627 108.800 -0.006 0.000 2.529 143 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.219 143 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.219 143 G C 1.568 176.410 174.900 -0.097 0.000 1.177 143 G CA 1.428 46.515 45.100 -0.022 0.000 0.773 143 G HN 0.705 nan 8.290 nan 0.000 0.573 144 A N 0.162 122.857 122.820 -0.208 0.000 1.837 144 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 144 A C 2.635 180.104 177.584 -0.192 0.000 1.210 144 A CA 2.760 54.658 52.037 -0.232 0.000 0.632 144 A CB -1.157 17.637 19.000 -0.342 0.000 0.843 144 A HN 0.477 nan 8.150 nan 0.000 0.448 145 V N 0.136 119.897 119.914 -0.256 0.000 2.250 145 V HA -0.356 3.764 4.120 -0.001 0.000 0.253 145 V C 2.600 178.605 176.094 -0.149 0.000 1.065 145 V CA 2.326 64.482 62.300 -0.240 0.000 1.039 145 V CB -1.028 30.604 31.823 -0.319 0.000 0.647 145 V HN 0.564 nan 8.190 nan 0.000 0.446 146 L N -0.468 120.686 121.223 -0.115 0.000 1.971 146 L HA -0.227 4.112 4.340 -0.001 0.000 0.215 146 L C 2.824 179.669 176.870 -0.041 0.000 1.072 146 L CA 1.859 56.662 54.840 -0.062 0.000 0.758 146 L CB -0.732 41.306 42.059 -0.035 0.000 0.889 146 L HN 0.339 nan 8.230 nan 0.000 0.433 147 E N -0.358 119.818 120.200 -0.040 0.000 2.187 147 E HA -0.322 4.027 4.350 -0.001 0.000 0.199 147 E C 1.996 178.591 176.600 -0.007 0.000 1.004 147 E CA 1.548 57.936 56.400 -0.020 0.000 0.813 147 E CB -0.152 29.525 29.700 -0.037 0.000 0.736 147 E HN 0.551 nan 8.360 nan 0.000 0.468 148 Q N 0.422 120.198 119.800 -0.040 0.000 1.990 148 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 148 Q C 2.224 178.227 176.000 0.005 0.000 0.980 148 Q CA 1.515 57.300 55.803 -0.030 0.000 0.832 148 Q CB 0.102 28.790 28.738 -0.083 0.000 0.897 148 Q HN 0.302 nan 8.270 nan 0.000 0.427 149 Q N 0.175 119.960 119.800 -0.026 0.000 1.942 149 Q HA -0.239 4.101 4.340 -0.001 0.000 0.203 149 Q C 2.063 178.065 176.000 0.003 0.000 0.987 149 Q CA 1.555 57.345 55.803 -0.021 0.000 0.844 149 Q CB -0.329 28.386 28.738 -0.039 0.000 0.911 149 Q HN 0.311 nan 8.270 nan 0.000 0.423 150 E N 0.030 120.236 120.200 0.010 0.000 2.339 150 E HA -0.245 4.104 4.350 -0.001 0.000 0.201 150 E C 1.527 178.152 176.600 0.041 0.000 1.015 150 E CA 1.489 57.900 56.400 0.019 0.000 0.841 150 E CB -0.029 29.684 29.700 0.022 0.000 0.754 150 E HN 0.426 nan 8.360 nan 0.000 0.508 151 H N -1.555 117.499 119.070 -0.026 0.000 2.316 151 H HA 0.174 4.730 4.556 -0.001 0.000 0.314 151 H C 1.197 176.511 175.328 -0.022 0.000 1.057 151 H CA 1.681 57.716 56.048 -0.022 0.000 1.402 151 H CB -0.250 29.499 29.762 -0.022 0.000 1.443 151 H HN 0.018 nan 8.280 nan 0.000 0.559 152 T N 1.497 116.058 114.554 0.012 0.000 3.576 152 T HA 0.217 4.566 4.350 -0.001 0.000 0.264 152 T C 0.135 174.783 174.700 -0.087 0.000 1.208 152 T CA 0.603 62.677 62.100 -0.042 0.000 1.000 152 T CB -1.105 67.776 68.868 0.023 0.000 0.949 152 T HN 0.521 nan 8.240 nan 0.000 0.574 164 E N 1.613 121.815 120.200 0.003 0.000 1.984 164 E HA -0.127 4.223 4.350 -0.001 0.000 0.203 164 E C 1.398 177.999 176.600 0.002 0.000 0.998 164 E CA 1.014 57.415 56.400 0.002 0.000 0.865 164 E CB -0.077 29.624 29.700 0.002 0.000 0.806 164 E HN 0.002 nan 8.360 nan 0.000 0.504 165 N N 0.484 119.186 118.700 0.003 0.000 2.310 165 N HA -0.161 4.578 4.740 -0.001 0.000 0.193 165 N C 0.052 175.563 175.510 0.002 0.000 1.001 165 N CA 0.448 53.499 53.050 0.003 0.000 0.890 165 N CB -0.424 38.065 38.487 0.003 0.000 0.972 165 N HN 0.015 nan 8.380 nan 0.000 0.445 166 L N 1.827 123.052 121.223 0.003 0.000 2.559 166 L HA 0.087 4.426 4.340 -0.001 0.000 0.274 166 L C -1.860 175.010 176.870 0.001 0.000 1.205 166 L CA -1.034 53.807 54.840 0.002 0.000 0.907 166 L CB -0.107 41.954 42.059 0.002 0.000 1.153 166 L HN -0.002 nan 8.230 nan 0.000 0.490 167 P HA 0.126 nan 4.420 nan 0.000 0.269 167 P C -1.943 175.356 177.300 -0.002 0.000 1.215 167 P CA -0.946 62.154 63.100 -0.001 0.000 0.780 167 P CB 0.131 31.830 31.700 -0.001 0.000 0.898 168 P HA -0.163 nan 4.420 nan 0.000 0.216 168 P C 1.292 178.590 177.300 -0.004 0.000 1.153 168 P CA 1.698 64.796 63.100 -0.003 0.000 0.858 168 P CB 0.085 31.784 31.700 -0.003 0.000 0.789 169 L N -1.192 120.029 121.223 -0.005 0.000 2.007 169 L HA -0.108 4.232 4.340 -0.001 0.000 0.205 169 L C 2.753 179.619 176.870 -0.007 0.000 1.073 169 L CA 0.803 55.639 54.840 -0.006 0.000 0.744 169 L CB -1.207 40.849 42.059 -0.005 0.000 0.898 169 L HN -0.060 nan 8.230 nan 0.000 0.435 170 L N 0.170 121.390 121.223 -0.006 0.000 2.129 170 L HA -0.239 4.101 4.340 -0.001 0.000 0.212 170 L C 2.611 179.477 176.870 -0.007 0.000 1.087 170 L CA 1.727 56.563 54.840 -0.007 0.000 0.757 170 L CB -0.734 41.322 42.059 -0.005 0.000 0.896 170 L HN 0.159 nan 8.230 nan 0.000 0.434 171 R N -0.393 120.104 120.500 -0.006 0.000 2.066 171 R HA -0.182 4.158 4.340 -0.001 0.000 0.232 171 R C 2.301 178.597 176.300 -0.007 0.000 1.131 171 R CA 1.701 57.798 56.100 -0.005 0.000 0.955 171 R CB -0.327 29.971 30.300 -0.003 0.000 0.851 171 R HN 0.604 nan 8.270 nan 0.000 0.432 172 E N -0.424 119.771 120.200 -0.008 0.000 2.418 172 E HA -0.096 4.254 4.350 -0.001 0.000 0.197 172 E C 1.440 178.032 176.600 -0.013 0.000 1.026 172 E CA 0.601 56.995 56.400 -0.010 0.000 0.862 172 E CB 0.146 29.840 29.700 -0.010 0.000 0.799 172 E HN 0.461 nan 8.360 nan 0.000 0.518 173 A N 1.061 123.873 122.820 -0.014 0.000 1.832 173 A HA -0.105 4.215 4.320 -0.001 0.000 0.214 173 A C 2.065 179.637 177.584 -0.020 0.000 1.204 173 A CA 0.703 52.730 52.037 -0.017 0.000 0.606 173 A CB -0.788 18.203 19.000 -0.016 0.000 0.849 173 A HN 0.296 nan 8.150 nan 0.000 0.445 174 L N -0.235 120.977 121.223 -0.019 0.000 2.357 174 L HA -0.303 4.036 4.340 -0.001 0.000 0.220 174 L C 2.747 179.607 176.870 -0.016 0.000 1.123 174 L CA 1.370 56.197 54.840 -0.022 0.000 0.782 174 L CB -0.453 41.597 42.059 -0.014 0.000 0.910 174 L HN 0.563 nan 8.230 nan 0.000 0.442 175 Q N -0.526 119.266 119.800 -0.013 0.000 2.163 175 Q HA -0.054 4.285 4.340 -0.001 0.000 0.198 175 Q C 2.303 178.296 176.000 -0.013 0.000 0.954 175 Q CA 0.951 56.748 55.803 -0.010 0.000 0.851 175 Q CB 0.145 28.878 28.738 -0.008 0.000 0.928 175 Q HN 0.581 nan 8.270 nan 0.000 0.459 176 I N 0.373 120.933 120.570 -0.017 0.000 2.439 176 I HA -0.193 3.976 4.170 -0.001 0.000 0.251 176 I C 2.087 178.191 176.117 -0.021 0.000 1.139 176 I CA 0.658 61.946 61.300 -0.020 0.000 1.438 176 I CB -0.178 37.806 38.000 -0.025 0.000 1.085 176 I HN 0.238 nan 8.210 nan 0.000 0.427 177 M N 0.041 119.625 119.600 -0.026 0.000 2.549 177 M HA -0.114 4.366 4.480 -0.001 0.000 0.260 177 M C 0.628 176.910 176.300 -0.031 0.000 1.076 177 M CA 1.426 56.705 55.300 -0.036 0.000 1.090 177 M CB -0.663 31.902 32.600 -0.057 0.000 1.418 177 M HN 0.251 nan 8.290 nan 0.000 0.486 178 D N -1.464 118.926 120.400 -0.017 0.000 2.500 178 D HA 0.134 4.773 4.640 -0.001 0.000 0.217 178 D C 0.837 177.136 176.300 -0.003 0.000 1.159 178 D CA 0.182 54.180 54.000 -0.004 0.000 0.828 178 D CB 0.473 41.278 40.800 0.009 0.000 1.039 178 D HN 0.094 nan 8.370 nan 0.000 0.512 179 S N 0.753 116.449 115.700 -0.007 0.000 2.671 179 S HA 0.101 4.570 4.470 -0.001 0.000 0.220 179 S C 0.007 174.603 174.600 -0.007 0.000 0.951 179 S CA -0.068 58.128 58.200 -0.007 0.000 0.932 179 S CB 0.347 63.542 63.200 -0.009 0.000 0.777 179 S HN 0.273 nan 8.310 nan 0.000 0.508 180 D N -0.213 120.183 120.400 -0.007 0.000 2.683 180 D HA 0.086 4.726 4.640 -0.001 0.000 0.246 180 D C -0.335 175.959 176.300 -0.010 0.000 1.238 180 D CA -0.498 53.498 54.000 -0.007 0.000 0.759 180 D CB 0.864 41.664 40.800 -0.001 0.000 1.349 180 D HN -0.047 nan 8.370 nan 0.000 0.426 181 D N 1.647 122.037 120.400 -0.018 0.000 2.348 181 D HA 0.093 4.733 4.640 -0.001 0.000 0.216 181 D C 1.298 177.578 176.300 -0.033 0.000 0.970 181 D CA 1.023 55.006 54.000 -0.029 0.000 0.889 181 D CB 0.243 41.015 40.800 -0.048 0.000 0.912 181 D HN 0.803 nan 8.370 nan 0.000 0.524 182 G N 1.062 109.854 108.800 -0.013 0.000 2.227 182 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.168 182 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.168 182 G C 0.689 175.623 174.900 0.057 0.000 1.006 182 G CA 0.318 45.423 45.100 0.009 0.000 0.684 182 G HN 0.409 nan 8.290 nan 0.000 0.489 183 E N -0.049 120.176 120.200 0.041 0.000 2.204 183 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 183 E C 2.036 178.750 176.600 0.190 0.000 0.990 183 E CA 1.622 58.083 56.400 0.102 0.000 0.821 183 E CB -0.013 29.714 29.700 0.045 0.000 0.750 183 E HN 0.696 nan 8.360 nan 0.000 0.477 184 Q N -0.330 119.543 119.800 0.122 0.000 2.062 184 Q HA -0.060 4.280 4.340 -0.001 0.000 0.196 184 Q C 2.095 178.183 176.000 0.147 0.000 0.967 184 Q CA 1.079 56.951 55.803 0.114 0.000 0.832 184 Q CB -0.129 28.640 28.738 0.053 0.000 0.899 184 Q HN 0.319 nan 8.270 nan 0.000 0.442 185 A N 0.279 123.178 122.820 0.131 0.000 2.019 185 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 185 A C 1.780 179.522 177.584 0.263 0.000 1.164 185 A CA 1.177 53.307 52.037 0.156 0.000 0.644 185 A CB -0.792 18.273 19.000 0.109 0.000 0.805 185 A HN 0.627 nan 8.150 nan 0.000 0.449 186 F N 0.479 120.503 119.950 0.124 0.000 2.098 186 F HA -0.044 4.483 4.527 -0.001 0.000 0.294 186 F C 1.805 177.763 175.800 0.265 0.000 1.107 186 F CA 1.579 59.671 58.000 0.155 0.000 1.234 186 F CB -0.380 38.606 39.000 -0.024 0.000 1.002 186 F HN 0.105 nan 8.300 nan 0.000 0.472 187 L N -0.313 120.937 121.223 0.044 0.000 2.191 187 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 187 L C 2.440 179.272 176.870 -0.063 0.000 1.103 187 L CA 1.670 56.452 54.840 -0.096 0.000 0.769 187 L CB -0.960 41.154 42.059 0.091 0.000 0.908 187 L HN 0.311 nan 8.230 nan 0.000 0.438 188 H N -0.175 118.868 119.070 -0.044 0.000 2.343 188 H HA -0.047 4.509 4.556 -0.001 0.000 0.303 188 H C 2.152 177.417 175.328 -0.106 0.000 1.068 188 H CA 1.488 57.503 56.048 -0.054 0.000 1.359 188 H CB -0.076 29.678 29.762 -0.014 0.000 1.402 188 H HN 0.184 nan 8.280 nan 0.000 0.515 189 G N 0.107 108.920 108.800 0.021 0.000 2.471 189 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.219 189 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.219 189 G C 1.580 176.165 174.900 -0.525 0.000 1.125 189 G CA 0.787 45.761 45.100 -0.211 0.000 0.775 189 G HN 0.414 nan 8.290 nan 0.000 0.548 190 L N 0.129 121.135 121.223 -0.362 0.000 2.156 190 L HA 0.148 4.487 4.340 -0.001 0.000 0.208 190 L C 2.372 179.050 176.870 -0.320 0.000 1.095 190 L CA 1.439 56.047 54.840 -0.386 0.000 0.770 190 L CB -0.132 41.663 42.059 -0.440 0.000 0.914 190 L HN 0.047 nan 8.230 nan 0.000 0.439 191 E N -0.624 119.395 120.200 -0.302 0.000 2.076 191 E HA -0.075 4.275 4.350 -0.001 0.000 0.190 191 E C 2.258 178.686 176.600 -0.286 0.000 0.979 191 E CA 1.164 57.407 56.400 -0.262 0.000 0.807 191 E CB -0.254 29.292 29.700 -0.257 0.000 0.761 191 E HN 0.458 nan 8.360 nan 0.000 0.454 192 S N 1.510 117.006 115.700 -0.340 0.000 2.370 192 S HA -0.169 4.300 4.470 -0.001 0.000 0.226 192 S C 1.987 176.375 174.600 -0.354 0.000 1.033 192 S CA 0.910 58.923 58.200 -0.311 0.000 1.011 192 S CB -0.291 62.727 63.200 -0.302 0.000 0.852 192 S HN 0.115 nan 8.310 nan 0.000 0.457 193 L N 1.693 122.643 121.223 -0.455 0.000 1.994 193 L HA -0.031 4.309 4.340 -0.001 0.000 0.208 193 L C 2.017 178.402 176.870 -0.808 0.000 1.071 193 L CA 1.627 56.083 54.840 -0.641 0.000 0.745 193 L CB -0.507 41.195 42.059 -0.595 0.000 0.892 193 L HN 0.287 nan 8.230 nan 0.000 0.431 194 I N -0.973 119.350 120.570 -0.412 0.000 2.163 194 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 194 I C 2.633 178.731 176.117 -0.031 0.000 1.085 194 I CA 1.244 62.486 61.300 -0.097 0.000 1.347 194 I CB -0.359 37.637 38.000 -0.006 0.000 1.044 194 I HN 0.279 nan 8.210 nan 0.000 0.408 195 R N 1.698 122.124 120.500 -0.124 0.000 2.096 195 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 195 R C 2.127 178.409 176.300 -0.030 0.000 1.127 195 R CA 1.730 57.794 56.100 -0.060 0.000 0.968 195 R CB -1.304 28.934 30.300 -0.103 0.000 0.861 195 R HN 0.358 nan 8.270 nan 0.000 0.440 196 G N -0.677 108.025 108.800 -0.164 0.000 2.422 196 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.218 196 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.218 196 G C 1.034 175.964 174.900 0.050 0.000 1.146 196 G CA 0.765 45.785 45.100 -0.135 0.000 0.769 196 G HN 0.307 nan 8.290 nan 0.000 0.547 197 F N 0.851 120.922 119.950 0.202 0.000 2.163 197 F HA 0.095 4.621 4.527 -0.001 0.000 0.297 197 F C 2.462 178.479 175.800 0.361 0.000 1.094 197 F CA 0.713 58.887 58.000 0.290 0.000 1.290 197 F CB -0.883 38.333 39.000 0.360 0.000 1.017 197 F HN 0.266 nan 8.300 nan 0.000 0.483 198 E N 0.578 121.160 120.200 0.637 0.000 2.058 198 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 198 E C 2.265 179.018 176.600 0.256 0.000 0.997 198 E CA 1.614 58.323 56.400 0.515 0.000 0.801 198 E CB -0.126 29.771 29.700 0.328 0.000 0.746 198 E HN 0.173 nan 8.360 nan 0.000 0.450 199 V N 0.910 120.931 119.914 0.178 0.000 2.407 199 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 199 V C 2.436 178.592 176.094 0.105 0.000 1.055 199 V CA 2.017 64.380 62.300 0.105 0.000 1.049 199 V CB -0.541 31.323 31.823 0.067 0.000 0.662 199 V HN 0.307 nan 8.190 nan 0.000 0.455 200 Q N 0.035 119.927 119.800 0.154 0.000 1.965 200 Q HA -0.192 4.148 4.340 -0.001 0.000 0.200 200 Q C 2.054 178.092 176.000 0.064 0.000 0.981 200 Q CA 2.060 57.941 55.803 0.130 0.000 0.834 200 Q CB -0.779 28.084 28.738 0.209 0.000 0.900 200 Q HN 0.451 nan 8.270 nan 0.000 0.426 201 L N 0.398 121.640 121.223 0.031 0.000 1.991 201 L HA -0.265 4.074 4.340 -0.001 0.000 0.221 201 L C 2.258 179.067 176.870 -0.102 0.000 1.079 201 L CA 2.937 57.683 54.840 -0.157 0.000 0.778 201 L CB -1.292 40.537 42.059 -0.384 0.000 0.893 201 L HN 0.642 nan 8.230 nan 0.000 0.437 202 T N -3.230 111.307 114.554 -0.029 0.000 3.098 202 T HA 0.013 4.363 4.350 -0.001 0.000 0.266 202 T C 1.646 176.340 174.700 -0.011 0.000 1.145 202 T CA 0.701 62.791 62.100 -0.016 0.000 1.092 202 T CB -0.654 68.225 68.868 0.018 0.000 0.908 202 T HN 0.428 nan 8.240 nan 0.000 0.526 203 A N 1.175 123.992 122.820 -0.004 0.000 1.970 203 A HA 0.357 4.677 4.320 -0.001 0.000 0.216 203 A C 1.872 179.449 177.584 -0.011 0.000 1.170 203 A CA 1.054 53.092 52.037 0.001 0.000 0.645 203 A CB -0.486 18.524 19.000 0.016 0.000 0.816 203 A HN 0.614 nan 8.150 nan 0.000 0.447 204 L N -4.003 117.204 121.223 -0.026 0.000 3.683 204 L HA -0.396 3.944 4.340 -0.001 0.000 0.053 204 L C 1.520 178.379 176.870 -0.019 0.000 4.276 204 L CA 2.025 56.846 54.840 -0.032 0.000 0.727 204 L CB -1.158 40.883 42.059 -0.031 0.000 3.467 204 L HN 0.398 nan 8.230 nan 0.000 0.839 205 L N -1.899 119.316 121.223 -0.012 0.000 3.227 205 L HA 0.219 4.559 4.340 -0.001 0.000 0.287 205 L C 0.528 177.398 176.870 -0.001 0.000 1.161 205 L CA -0.270 54.566 54.840 -0.007 0.000 1.048 205 L CB 0.542 42.596 42.059 -0.009 0.000 1.541 205 L HN 0.295 nan 8.230 nan 0.000 0.590 206 Q N 1.894 121.693 119.800 -0.002 0.000 2.315 206 Q HA 0.085 4.424 4.340 -0.001 0.000 0.289 206 Q C -0.167 175.837 176.000 0.006 0.000 1.044 206 Q CA 0.071 55.875 55.803 0.001 0.000 0.920 206 Q CB 1.140 29.878 28.738 0.001 0.000 1.214 206 Q HN 0.074 nan 8.270 nan 0.000 0.392 207 I N 3.223 123.797 120.570 0.006 0.000 2.664 207 I HA -0.022 4.147 4.170 -0.001 0.000 0.284 207 I C 0.360 176.484 176.117 0.011 0.000 1.154 207 I CA 0.765 62.071 61.300 0.010 0.000 1.402 207 I CB -0.488 37.517 38.000 0.008 0.000 1.395 207 I HN 0.398 nan 8.210 nan 0.000 0.545 208 V N 0.000 119.923 119.914 0.016 0.000 2.409 208 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.311 62.300 0.018 0.000 1.235 208 V CB 0.000 31.836 31.823 0.022 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556