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 1b8n_1_A DATA FIRST_RESID 2 DATA SEQUENCE QNGYTYEDYQ DTAKWLLSHT EQRPQVAVIC GSGLGGLVNK LTQAQTFDYS DATA SEQUENCE EIPNFPESTV PGHAGRLVFG ILNGRACVMM QGRFHMYEGY PFWKVTFPVR DATA SEQUENCE VFRLLGVETL VVTNAAGGLN PNFEVGDIML IRDHINLPGF SGENPLRGPN DATA SEQUENCE EERFGVRFPA MSDAYDRDMR QKAHSTWKQM GEQRELQEGT YVMLGGPNFE DATA SEQUENCE TVAECRLLRN LGADAVGMST VPEVIVARHC GLRVFGFSLI TNKVIMDYES DATA SEQUENCE QGKANHEEVL EAGKQAAQKL EQFVSLLM 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.680 176.000 -0.533 0.000 1.003 2 Q CA 0.000 55.699 55.803 -0.174 0.000 1.022 2 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 3 N N 0.942 119.311 118.700 -0.552 0.000 2.411 3 N HA 0.115 4.855 4.740 0.000 0.000 0.261 3 N C 0.626 175.452 175.510 -1.141 0.000 1.248 3 N CA 1.434 53.895 53.050 -0.981 0.000 0.885 3 N CB 0.994 39.332 38.487 -0.249 0.000 1.062 3 N HN 0.600 nan 8.380 nan 0.000 0.471 4 G N 2.694 110.204 108.800 -2.150 0.000 3.042 4 G HA2 -0.013 3.947 3.960 0.000 0.000 0.212 4 G HA3 -0.013 3.947 3.960 0.000 0.000 0.212 4 G C -0.239 174.223 174.900 -0.730 0.000 1.166 4 G CA 0.068 44.345 45.100 -1.372 0.000 0.767 4 G HN 0.535 nan 8.290 nan 0.000 0.546 5 Y N 1.677 121.761 120.300 -0.360 0.000 2.308 5 Y HA 0.434 4.984 4.550 -0.000 0.000 0.329 5 Y C 1.122 177.054 175.900 0.053 0.000 1.111 5 Y CA -1.259 56.766 58.100 -0.126 0.000 1.179 5 Y CB 1.191 39.538 38.460 -0.188 0.000 1.201 5 Y HN -0.004 nan 8.280 nan 0.000 0.483 6 T N -0.933 113.774 114.554 0.254 0.000 2.874 6 T HA 0.078 4.428 4.350 0.000 0.000 0.281 6 T C 0.862 175.824 174.700 0.437 0.000 0.994 6 T CA -0.472 61.790 62.100 0.270 0.000 1.015 6 T CB 0.597 69.564 68.868 0.164 0.000 1.028 6 T HN 0.652 nan 8.240 nan 0.000 0.523 7 Y N 1.409 121.889 120.300 0.301 0.000 2.151 7 Y HA -0.129 4.421 4.550 0.000 0.000 0.284 7 Y C 2.263 178.335 175.900 0.286 0.000 1.166 7 Y CA 2.069 60.343 58.100 0.290 0.000 1.163 7 Y CB -0.492 37.979 38.460 0.019 0.000 0.974 7 Y HN 0.803 nan 8.280 nan 0.000 0.511 8 E N 0.128 120.428 120.200 0.167 0.000 2.204 8 E HA -0.175 4.175 4.350 0.000 0.000 0.195 8 E C 1.837 178.471 176.600 0.057 0.000 0.990 8 E CA 1.331 57.775 56.400 0.073 0.000 0.821 8 E CB -0.264 29.501 29.700 0.109 0.000 0.750 8 E HN 0.527 nan 8.360 nan 0.000 0.477 9 D N -0.516 119.942 120.400 0.097 0.000 2.097 9 D HA -0.152 4.488 4.640 0.000 0.000 0.195 9 D C 1.673 177.993 176.300 0.034 0.000 0.989 9 D CA 1.050 55.077 54.000 0.045 0.000 0.827 9 D CB -0.223 40.595 40.800 0.029 0.000 0.966 9 D HN 0.306 nan 8.370 nan 0.000 0.456 10 Y N 1.538 121.847 120.300 0.016 0.000 2.181 10 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 10 Y C 2.738 178.546 175.900 -0.153 0.000 1.146 10 Y CA 1.005 59.016 58.100 -0.147 0.000 1.164 10 Y CB -0.339 38.044 38.460 -0.129 0.000 0.982 10 Y HN -0.009 nan 8.280 nan 0.000 0.515 11 Q N 0.095 119.871 119.800 -0.040 0.000 2.020 11 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 11 Q C 1.778 177.798 176.000 0.033 0.000 0.982 11 Q CA 1.687 57.451 55.803 -0.065 0.000 0.838 11 Q CB -0.272 28.395 28.738 -0.118 0.000 0.899 11 Q HN 0.458 nan 8.270 nan 0.000 0.423 12 D N -0.169 120.261 120.400 0.050 0.000 2.126 12 D HA -0.157 4.483 4.640 0.000 0.000 0.190 12 D C 1.896 178.271 176.300 0.124 0.000 1.001 12 D CA 1.810 55.861 54.000 0.085 0.000 0.841 12 D CB -0.412 40.430 40.800 0.069 0.000 0.949 12 D HN 0.228 nan 8.370 nan 0.000 0.446 13 T N 0.421 115.044 114.554 0.114 0.000 2.821 13 T HA -0.061 4.289 4.350 0.000 0.000 0.267 13 T C 1.972 176.777 174.700 0.176 0.000 1.046 13 T CA 1.384 63.569 62.100 0.141 0.000 1.139 13 T CB -0.248 68.739 68.868 0.200 0.000 0.871 13 T HN 0.216 nan 8.240 nan 0.000 0.454 14 A N 1.296 124.191 122.820 0.126 0.000 1.969 14 A HA -0.053 4.267 4.320 0.000 0.000 0.218 14 A C 2.236 179.904 177.584 0.139 0.000 1.169 14 A CA 1.578 53.695 52.037 0.133 0.000 0.635 14 A CB -0.392 18.665 19.000 0.094 0.000 0.810 14 A HN 0.287 nan 8.150 nan 0.000 0.445 15 K N -1.150 119.331 120.400 0.135 0.000 2.026 15 K HA -0.158 4.162 4.320 0.000 0.000 0.208 15 K C 1.557 178.257 176.600 0.168 0.000 1.048 15 K CA 1.561 57.924 56.287 0.127 0.000 0.929 15 K CB -0.480 32.093 32.500 0.122 0.000 0.713 15 K HN 0.666 nan 8.250 nan 0.000 0.439 16 W N 0.821 122.123 121.300 0.003 0.000 2.333 16 W HA -0.196 4.464 4.660 -0.000 0.000 0.316 16 W C 1.428 177.898 176.519 -0.082 0.000 1.215 16 W CA 1.749 59.065 57.345 -0.048 0.000 1.278 16 W CB -0.273 29.091 29.460 -0.161 0.000 1.154 16 W HN 0.021 nan 8.180 nan 0.000 0.486 17 L N 0.026 121.380 121.223 0.218 0.000 2.046 17 L HA -0.258 4.082 4.340 0.000 0.000 0.208 17 L C 2.490 179.295 176.870 -0.108 0.000 1.077 17 L CA 1.262 56.084 54.840 -0.030 0.000 0.747 17 L CB -1.086 41.049 42.059 0.128 0.000 0.896 17 L HN 0.055 nan 8.230 nan 0.000 0.432 18 L N -0.393 120.827 121.223 -0.004 0.000 2.191 18 L HA -0.170 4.170 4.340 0.000 0.000 0.212 18 L C 2.519 179.357 176.870 -0.054 0.000 1.103 18 L CA 1.428 56.254 54.840 -0.022 0.000 0.769 18 L CB -0.486 41.589 42.059 0.026 0.000 0.908 18 L HN 0.406 nan 8.230 nan 0.000 0.438 19 S N -2.975 112.699 115.700 -0.044 0.000 2.575 19 S HA -0.012 4.458 4.470 0.000 0.000 0.215 19 S C 1.187 175.639 174.600 -0.247 0.000 0.966 19 S CA -0.099 58.037 58.200 -0.106 0.000 0.911 19 S CB -0.174 62.973 63.200 -0.090 0.000 0.780 19 S HN 0.442 nan 8.310 nan 0.000 0.514 20 H N 0.540 119.406 119.070 -0.341 0.000 2.755 20 H HA 0.457 5.013 4.556 0.000 0.000 0.273 20 H C 0.180 175.463 175.328 -0.076 0.000 1.055 20 H CA 0.307 56.182 56.048 -0.289 0.000 1.191 20 H CB 1.021 30.450 29.762 -0.555 0.000 1.536 20 H HN 0.396 nan 8.280 nan 0.000 0.529 21 T N -0.241 114.287 114.554 -0.044 0.000 2.923 21 T HA 0.126 4.476 4.350 0.000 0.000 0.311 21 T C 0.395 175.014 174.700 -0.136 0.000 1.183 21 T CA -0.684 61.354 62.100 -0.103 0.000 1.020 21 T CB 1.475 70.191 68.868 -0.254 0.000 1.165 21 T HN 0.301 nan 8.240 nan 0.000 0.482 22 E N 2.489 122.626 120.200 -0.105 0.000 2.385 22 E HA 0.043 4.393 4.350 0.000 0.000 0.194 22 E C 0.066 176.631 176.600 -0.059 0.000 1.013 22 E CA 0.135 56.492 56.400 -0.073 0.000 0.866 22 E CB 0.073 29.742 29.700 -0.050 0.000 0.832 22 E HN 0.565 nan 8.360 nan 0.000 0.500 23 Q N 1.559 121.310 119.800 -0.081 0.000 2.283 23 Q HA 0.042 4.382 4.340 0.000 0.000 0.301 23 Q C -0.104 175.918 176.000 0.035 0.000 1.063 23 Q CA 0.613 56.413 55.803 -0.005 0.000 0.952 23 Q CB 0.544 29.311 28.738 0.048 0.000 1.166 23 Q HN 0.109 nan 8.270 nan 0.000 0.381 24 R N 3.738 124.288 120.500 0.083 0.000 2.477 24 R HA 0.311 4.651 4.340 0.000 0.000 0.285 24 R C -2.235 174.136 176.300 0.117 0.000 1.415 24 R CA -1.723 54.434 56.100 0.096 0.000 1.446 24 R CB 0.639 30.972 30.300 0.055 0.000 1.110 24 R HN 0.457 nan 8.270 nan 0.000 0.590 25 P HA 0.032 nan 4.420 nan 0.000 0.268 25 P C -0.009 177.317 177.300 0.043 0.000 1.205 25 P CA 0.030 63.191 63.100 0.102 0.000 0.771 25 P CB 0.967 32.717 31.700 0.083 0.000 0.858 26 Q N 0.856 120.661 119.800 0.009 0.000 2.350 26 Q HA 0.249 4.589 4.340 0.000 0.000 0.225 26 Q C 0.020 176.003 176.000 -0.028 0.000 0.878 26 Q CA 0.050 55.853 55.803 0.001 0.000 0.935 26 Q CB 0.477 29.218 28.738 0.005 0.000 1.099 26 Q HN 0.181 nan 8.270 nan 0.000 0.527 27 V N 0.953 120.829 119.914 -0.063 0.000 2.876 27 V HA 0.778 4.898 4.120 0.000 0.000 0.312 27 V C -0.969 175.014 176.094 -0.186 0.000 1.085 27 V CA -0.807 61.440 62.300 -0.089 0.000 0.945 27 V CB 1.807 33.590 31.823 -0.065 0.000 1.017 27 V HN 0.307 nan 8.190 nan 0.000 0.428 28 A N 3.334 126.025 122.820 -0.216 0.000 2.355 28 A HA 0.910 5.230 4.320 0.000 0.000 0.317 28 A C -1.187 176.278 177.584 -0.197 0.000 1.094 28 A CA -0.561 51.239 52.037 -0.395 0.000 0.764 28 A CB 1.784 20.400 19.000 -0.639 0.000 1.230 28 A HN 0.696 nan 8.150 nan 0.000 0.448 29 V N 3.434 123.238 119.914 -0.184 0.000 2.540 29 V HA 0.427 4.547 4.120 0.000 0.000 0.302 29 V C -0.515 175.549 176.094 -0.051 0.000 1.035 29 V CA -0.235 62.018 62.300 -0.078 0.000 0.873 29 V CB 1.660 33.453 31.823 -0.049 0.000 0.992 29 V HN 0.764 nan 8.190 nan 0.000 0.428 30 I N 3.798 124.347 120.570 -0.035 0.000 2.328 30 I HA 0.340 4.510 4.170 0.000 0.000 0.287 30 I C -0.367 175.714 176.117 -0.060 0.000 1.012 30 I CA -0.209 61.080 61.300 -0.018 0.000 1.195 30 I CB 1.247 39.232 38.000 -0.025 0.000 1.350 30 I HN 0.537 nan 8.210 nan 0.000 0.464 31 C N 5.950 125.233 119.300 -0.029 0.000 2.281 31 C HA 0.485 4.945 4.460 0.000 0.000 0.336 31 C C 1.370 176.334 174.990 -0.044 0.000 1.217 31 C CA -0.680 58.311 59.018 -0.046 0.000 1.730 31 C CB -0.472 27.254 27.740 -0.023 0.000 2.338 31 C HN 0.943 nan 8.230 nan 0.000 0.521 32 G N 2.709 111.479 108.800 -0.051 0.000 2.525 32 G HA2 0.306 4.266 3.960 0.000 0.000 0.276 32 G HA3 0.306 4.266 3.960 0.000 0.000 0.276 32 G C 0.054 174.900 174.900 -0.090 0.000 1.388 32 G CA -0.331 44.786 45.100 0.029 0.000 1.050 32 G HN 0.740 nan 8.290 nan 0.000 0.520 33 S N -0.541 115.183 115.700 0.039 0.000 2.544 33 S HA 0.368 4.838 4.470 0.000 0.000 0.290 33 S C 1.397 175.965 174.600 -0.054 0.000 1.276 33 S CA 0.927 59.101 58.200 -0.042 0.000 1.075 33 S CB 0.472 63.861 63.200 0.315 0.000 0.849 33 S HN 1.913 nan 8.310 nan 0.000 0.494 34 G N 2.642 111.375 108.800 -0.113 0.000 2.187 34 G HA2 -0.237 3.723 3.960 0.000 0.000 0.261 34 G HA3 -0.237 3.723 3.960 0.000 0.000 0.261 34 G C 0.288 175.170 174.900 -0.030 0.000 1.000 34 G CA 0.341 45.405 45.100 -0.060 0.000 0.718 34 G HN 0.685 nan 8.290 nan 0.000 0.519 35 L N -0.055 121.138 121.223 -0.049 0.000 3.014 35 L HA 0.333 4.673 4.340 0.000 0.000 0.263 35 L C 2.358 179.222 176.870 -0.011 0.000 1.207 35 L CA 0.372 55.210 54.840 -0.004 0.000 1.017 35 L CB 0.221 42.283 42.059 0.006 0.000 1.360 35 L HN 0.211 nan 8.230 nan 0.000 0.560 36 G N 0.353 109.133 108.800 -0.034 0.000 2.471 36 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 36 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 36 G C 1.492 176.393 174.900 0.003 0.000 1.125 36 G CA 0.735 45.823 45.100 -0.021 0.000 0.775 36 G HN 0.477 nan 8.290 nan 0.000 0.548 37 G N 0.895 109.702 108.800 0.013 0.000 2.535 37 G HA2 -0.086 3.874 3.960 0.000 0.000 0.218 37 G HA3 -0.086 3.874 3.960 0.000 0.000 0.218 37 G C 1.539 176.458 174.900 0.033 0.000 1.122 37 G CA 0.218 45.332 45.100 0.023 0.000 0.769 37 G HN 0.461 nan 8.290 nan 0.000 0.549 38 L N 0.344 121.592 121.223 0.042 0.000 2.549 38 L HA -0.006 4.334 4.340 0.000 0.000 0.229 38 L C 2.451 179.340 176.870 0.032 0.000 1.158 38 L CA -0.117 54.754 54.840 0.052 0.000 0.842 38 L CB -0.189 41.912 42.059 0.071 0.000 0.952 38 L HN 0.088 nan 8.230 nan 0.000 0.452 39 V N -0.225 119.702 119.914 0.022 0.000 2.649 39 V HA -0.137 3.983 4.120 0.000 0.000 0.248 39 V C 2.021 178.126 176.094 0.018 0.000 1.054 39 V CA 0.965 63.275 62.300 0.017 0.000 1.073 39 V CB -0.412 31.420 31.823 0.014 0.000 0.699 39 V HN 0.499 nan 8.190 nan 0.000 0.463 40 N N 0.942 119.654 118.700 0.019 0.000 2.182 40 N HA -0.194 4.546 4.740 0.000 0.000 0.192 40 N C 1.494 177.014 175.510 0.016 0.000 1.007 40 N CA 1.231 54.292 53.050 0.017 0.000 0.873 40 N CB -0.224 38.273 38.487 0.018 0.000 0.998 40 N HN 0.400 nan 8.380 nan 0.000 0.436 41 K N 0.423 120.834 120.400 0.018 0.000 2.404 41 K HA 0.192 4.512 4.320 0.000 0.000 0.194 41 K C 0.469 177.078 176.600 0.014 0.000 1.023 41 K CA -0.171 56.125 56.287 0.015 0.000 1.094 41 K CB 0.080 32.589 32.500 0.016 0.000 0.841 41 K HN 0.225 nan 8.250 nan 0.000 0.523 42 L N 2.444 123.677 121.223 0.017 0.000 2.490 42 L HA 0.013 4.353 4.340 0.000 0.000 0.274 42 L C 0.865 177.748 176.870 0.021 0.000 1.201 42 L CA 0.149 55.001 54.840 0.020 0.000 0.869 42 L CB 0.198 42.274 42.059 0.028 0.000 1.123 42 L HN 0.104 nan 8.230 nan 0.000 0.484 43 T N -0.570 113.997 114.554 0.021 0.000 2.945 43 T HA 0.319 4.669 4.350 0.000 0.000 0.286 43 T C 0.107 174.823 174.700 0.025 0.000 1.025 43 T CA -0.765 61.346 62.100 0.018 0.000 1.039 43 T CB 1.665 70.540 68.868 0.012 0.000 1.068 43 T HN 0.660 nan 8.240 nan 0.000 0.497 44 Q N -0.673 119.138 119.800 0.018 0.000 2.481 44 Q HA -0.200 4.140 4.340 0.000 0.000 0.272 44 Q C 0.273 176.294 176.000 0.034 0.000 1.157 44 Q CA 0.382 56.196 55.803 0.019 0.000 0.935 44 Q CB -1.869 26.882 28.738 0.021 0.000 1.338 44 Q HN 1.088 nan 8.270 nan 0.000 0.494 45 A N 1.125 123.965 122.820 0.034 0.000 2.511 45 A HA 0.277 4.597 4.320 0.000 0.000 0.242 45 A C 0.174 177.775 177.584 0.029 0.000 1.069 45 A CA 0.438 52.506 52.037 0.053 0.000 0.763 45 A CB 0.536 19.559 19.000 0.039 0.000 1.001 45 A HN 0.351 nan 8.150 nan 0.000 0.498 46 Q N 1.692 121.532 119.800 0.066 0.000 2.292 46 Q HA 0.482 4.822 4.340 0.000 0.000 0.270 46 Q C -1.106 174.887 176.000 -0.012 0.000 1.024 46 Q CA -0.374 55.401 55.803 -0.048 0.000 0.768 46 Q CB 1.613 30.289 28.738 -0.105 0.000 1.250 46 Q HN 0.694 nan 8.270 nan 0.000 0.447 47 T N 3.672 118.135 114.554 -0.152 0.000 2.895 47 T HA 0.628 4.978 4.350 0.000 0.000 0.283 47 T C -1.086 173.481 174.700 -0.223 0.000 1.014 47 T CA -0.184 61.885 62.100 -0.053 0.000 1.037 47 T CB 0.446 69.305 68.868 -0.014 0.000 1.006 47 T HN 0.382 nan 8.240 nan 0.000 0.468 48 F N 1.080 121.134 119.950 0.174 0.000 2.561 48 F HA 0.339 4.866 4.527 0.000 0.000 0.313 48 F C 0.226 176.082 175.800 0.093 0.000 1.126 48 F CA -1.201 56.906 58.000 0.179 0.000 0.918 48 F CB 1.580 40.748 39.000 0.280 0.000 1.199 48 F HN 0.389 nan 8.300 nan 0.000 0.444 49 D N 1.694 122.233 120.400 0.231 0.000 2.341 49 D HA 0.035 4.675 4.640 0.000 0.000 0.245 49 D C 0.838 177.237 176.300 0.165 0.000 1.106 49 D CA 0.024 54.083 54.000 0.098 0.000 0.905 49 D CB 0.888 41.736 40.800 0.079 0.000 1.202 49 D HN 0.434 nan 8.370 nan 0.000 0.426 50 Y N 0.958 121.330 120.300 0.119 0.000 2.256 50 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 50 Y C 2.572 178.489 175.900 0.029 0.000 1.155 50 Y CA 0.848 59.011 58.100 0.106 0.000 1.203 50 Y CB -1.114 37.557 38.460 0.351 0.000 0.980 50 Y HN 0.335 nan 8.280 nan 0.000 0.530 51 S N 0.191 116.008 115.700 0.194 0.000 2.440 51 S HA -0.226 4.244 4.470 0.000 0.000 0.238 51 S C 1.509 176.116 174.600 0.011 0.000 1.010 51 S CA 1.384 59.640 58.200 0.093 0.000 0.972 51 S CB -0.570 62.683 63.200 0.087 0.000 0.774 51 S HN 0.792 nan 8.310 nan 0.000 0.501 52 E N 0.700 120.897 120.200 -0.003 0.000 2.472 52 E HA 0.217 4.567 4.350 0.000 0.000 0.196 52 E C 0.128 176.460 176.600 -0.446 0.000 1.033 52 E CA -0.227 56.130 56.400 -0.072 0.000 0.886 52 E CB -0.147 29.631 29.700 0.129 0.000 0.944 52 E HN 0.534 nan 8.360 nan 0.000 0.492 53 I N 3.211 123.465 120.570 -0.527 0.000 2.325 53 I HA 0.260 4.430 4.170 0.000 0.000 0.291 53 I C -2.216 173.548 176.117 -0.589 0.000 1.019 53 I CA -2.662 58.070 61.300 -0.946 0.000 1.302 53 I CB 0.869 38.307 38.000 -0.936 0.000 1.401 53 I HN -0.156 nan 8.210 nan 0.000 0.485 54 P HA 0.056 nan 4.420 nan 0.000 0.267 54 P C 0.003 177.196 177.300 -0.179 0.000 1.200 54 P CA 0.326 63.212 63.100 -0.357 0.000 0.772 54 P CB 0.275 31.766 31.700 -0.347 0.000 0.855 55 N N -2.089 116.485 118.700 -0.209 0.000 2.922 55 N HA -0.251 4.489 4.740 0.000 0.000 0.231 55 N C -0.286 174.867 175.510 -0.594 0.000 0.889 55 N CA 0.471 53.265 53.050 -0.427 0.000 1.027 55 N CB -1.624 36.462 38.487 -0.667 0.000 1.059 55 N HN 0.289 nan 8.380 nan 0.000 0.613 56 F N 1.551 121.243 119.950 -0.430 0.000 2.484 56 F HA 0.263 4.790 4.527 -0.000 0.000 0.360 56 F C -1.369 174.121 175.800 -0.517 0.000 1.101 56 F CA -1.633 56.142 58.000 -0.376 0.000 1.251 56 F CB 0.399 39.291 39.000 -0.181 0.000 1.132 56 F HN -0.134 nan 8.300 nan 0.000 0.570 57 P HA 0.185 nan 4.420 nan 0.000 0.289 57 P C -1.361 175.500 177.300 -0.732 0.000 1.299 57 P CA -0.395 62.013 63.100 -1.153 0.000 0.766 57 P CB 0.570 30.890 31.700 -2.301 0.000 1.226 58 E N -0.625 119.377 120.200 -0.329 0.000 2.222 58 E HA 0.404 4.754 4.350 0.000 0.000 0.267 58 E C -1.158 175.783 176.600 0.567 0.000 0.884 58 E CA -0.531 56.039 56.400 0.283 0.000 0.764 58 E CB 0.988 30.823 29.700 0.225 0.000 1.169 58 E HN 0.116 nan 8.360 nan 0.000 0.413 59 S N 2.074 118.241 115.700 0.779 0.000 2.505 59 S HA 0.239 4.709 4.470 0.000 0.000 0.276 59 S C 0.444 175.257 174.600 0.355 0.000 1.274 59 S CA 0.260 58.813 58.200 0.588 0.000 1.053 59 S CB 0.589 64.088 63.200 0.499 0.000 0.919 59 S HN 0.635 nan 8.310 nan 0.000 0.490 60 T N -0.750 113.964 114.554 0.266 0.000 3.170 60 T HA 0.283 4.633 4.350 0.000 0.000 0.288 60 T C 0.039 174.816 174.700 0.130 0.000 0.992 60 T CA -0.243 61.956 62.100 0.166 0.000 0.909 60 T CB -0.142 68.787 68.868 0.100 0.000 1.133 60 T HN 0.266 nan 8.240 nan 0.000 0.530 61 V N 2.926 122.918 119.914 0.130 0.000 2.481 61 V HA 0.465 4.585 4.120 0.000 0.000 0.286 61 V C -2.418 173.862 176.094 0.311 0.000 1.042 61 V CA -2.350 60.024 62.300 0.123 0.000 0.928 61 V CB 1.449 33.237 31.823 -0.059 0.000 0.986 61 V HN 0.178 nan 8.190 nan 0.000 0.462 62 P HA 0.302 nan 4.420 nan 0.000 0.268 62 P C 0.822 178.380 177.300 0.431 0.000 1.204 62 P CA 1.127 64.422 63.100 0.325 0.000 0.768 62 P CB 0.739 32.616 31.700 0.295 0.000 0.842 63 G N 1.696 110.645 108.800 0.249 0.000 2.176 63 G HA2 -0.179 3.781 3.960 0.000 0.000 0.232 63 G HA3 -0.179 3.781 3.960 0.000 0.000 0.232 63 G C -0.261 174.603 174.900 -0.060 0.000 0.986 63 G CA -0.361 44.797 45.100 0.097 0.000 0.643 63 G HN 0.647 nan 8.290 nan 0.000 0.522 64 H N -0.256 118.902 119.070 0.147 0.000 2.792 64 H HA 0.678 5.234 4.556 0.000 0.000 0.298 64 H C 1.138 176.519 175.328 0.088 0.000 1.042 64 H CA 0.319 56.447 56.048 0.133 0.000 1.300 64 H CB 1.418 31.297 29.762 0.196 0.000 1.431 64 H HN 0.281 nan 8.280 nan 0.000 0.496 65 A N 3.107 125.980 122.820 0.090 0.000 1.940 65 A HA 0.081 4.401 4.320 0.000 0.000 0.219 65 A C 1.956 179.513 177.584 -0.045 0.000 1.176 65 A CA 1.205 53.253 52.037 0.019 0.000 0.631 65 A CB -0.762 18.222 19.000 -0.026 0.000 0.814 65 A HN 1.124 nan 8.150 nan 0.000 0.446 66 G N -1.222 107.491 108.800 -0.146 0.000 2.248 66 G HA2 -0.205 3.756 3.960 0.000 0.000 0.263 66 G HA3 -0.205 3.756 3.960 0.000 0.000 0.263 66 G C -0.048 174.155 174.900 -1.161 0.000 1.082 66 G CA 0.293 45.080 45.100 -0.522 0.000 0.863 66 G HN 0.711 nan 8.290 nan 0.000 0.495 67 R N -1.264 118.653 120.500 -0.971 0.000 2.686 67 R HA 0.664 5.004 4.340 0.000 0.000 0.283 67 R C -1.039 175.165 176.300 -0.159 0.000 0.978 67 R CA -1.101 54.703 56.100 -0.494 0.000 0.897 67 R CB 1.959 32.166 30.300 -0.155 0.000 1.192 67 R HN 0.193 nan 8.270 nan 0.000 0.457 68 L N 2.785 124.125 121.223 0.196 0.000 2.287 68 L HA 0.438 4.778 4.340 0.000 0.000 0.287 68 L C -1.212 175.827 176.870 0.282 0.000 1.022 68 L CA -0.465 54.584 54.840 0.347 0.000 0.814 68 L CB 1.859 44.172 42.059 0.422 0.000 1.217 68 L HN 0.342 nan 8.230 nan 0.000 0.420 69 V N 5.908 125.897 119.914 0.125 0.000 2.407 69 V HA 0.446 4.566 4.120 0.000 0.000 0.291 69 V C -0.290 175.841 176.094 0.062 0.000 1.018 69 V CA -0.504 61.883 62.300 0.145 0.000 0.842 69 V CB 1.083 32.952 31.823 0.076 0.000 0.996 69 V HN 0.485 nan 8.190 nan 0.000 0.426 70 F N 2.537 122.570 119.950 0.139 0.000 2.377 70 F HA 0.917 5.444 4.527 -0.000 0.000 0.328 70 F C 0.998 176.828 175.800 0.051 0.000 1.094 70 F CA 0.327 58.386 58.000 0.099 0.000 1.093 70 F CB 1.938 41.027 39.000 0.149 0.000 1.214 70 F HN 0.727 nan 8.300 nan 0.000 0.518 71 G N 1.124 110.053 108.800 0.215 0.000 2.325 71 G HA2 0.401 4.361 3.960 0.000 0.000 0.295 71 G HA3 0.401 4.361 3.960 0.000 0.000 0.295 71 G C -2.245 172.701 174.900 0.077 0.000 1.274 71 G CA -0.922 44.249 45.100 0.119 0.000 0.857 71 G HN 0.317 nan 8.290 nan 0.000 0.499 72 I N 0.406 121.004 120.570 0.047 0.000 2.474 72 I HA 0.676 4.846 4.170 0.000 0.000 0.294 72 I C -0.903 175.223 176.117 0.015 0.000 1.005 72 I CA -0.777 60.539 61.300 0.028 0.000 1.113 72 I CB 1.268 39.282 38.000 0.023 0.000 1.289 72 I HN 0.473 nan 8.210 nan 0.000 0.436 73 L N 5.965 127.191 121.223 0.005 0.000 2.439 73 L HA 0.426 4.766 4.340 0.000 0.000 0.270 73 L C 0.254 177.119 176.870 -0.008 0.000 0.972 73 L CA -0.018 54.821 54.840 -0.001 0.000 0.836 73 L CB 1.072 43.127 42.059 -0.006 0.000 1.255 73 L HN 0.717 nan 8.230 nan 0.000 0.404 74 N N 4.045 122.741 118.700 -0.007 0.000 2.714 74 N HA -0.206 4.534 4.740 0.000 0.000 0.252 74 N C 1.034 176.537 175.510 -0.011 0.000 1.014 74 N CA 1.411 54.454 53.050 -0.011 0.000 0.735 74 N CB -0.624 37.852 38.487 -0.019 0.000 0.924 74 N HN 1.308 nan 8.380 nan 0.000 0.540 75 G N -1.058 107.738 108.800 -0.006 0.000 2.304 75 G HA2 -0.388 3.572 3.960 0.000 0.000 0.252 75 G HA3 -0.388 3.572 3.960 0.000 0.000 0.252 75 G C 0.316 175.214 174.900 -0.004 0.000 1.014 75 G CA 0.628 45.726 45.100 -0.004 0.000 0.619 75 G HN 0.589 nan 8.290 nan 0.000 0.525 76 R N 1.252 121.747 120.500 -0.009 0.000 2.410 76 R HA 0.687 5.027 4.340 0.000 0.000 0.288 76 R C 0.544 176.844 176.300 0.000 0.000 1.051 76 R CA 0.543 56.637 56.100 -0.009 0.000 1.021 76 R CB 0.942 31.229 30.300 -0.022 0.000 1.032 76 R HN 0.656 nan 8.270 nan 0.000 0.481 77 A N 3.610 126.436 122.820 0.009 0.000 2.347 77 A HA 0.389 4.709 4.320 0.000 0.000 0.287 77 A C -0.253 177.337 177.584 0.010 0.000 1.199 77 A CA -0.523 51.531 52.037 0.028 0.000 0.851 77 A CB -0.514 18.514 19.000 0.046 0.000 1.118 77 A HN 0.920 nan 8.150 nan 0.000 0.525 78 C N 1.089 120.389 119.300 0.001 0.000 2.848 78 C HA 0.893 5.353 4.460 0.000 0.000 0.317 78 C C -0.332 174.582 174.990 -0.125 0.000 1.260 78 C CA -0.850 58.126 59.018 -0.070 0.000 1.656 78 C CB 0.948 28.642 27.740 -0.077 0.000 2.174 78 C HN 1.107 nan 8.230 nan 0.000 0.479 79 V N 2.760 122.488 119.914 -0.310 0.000 2.577 79 V HA 0.660 4.780 4.120 0.000 0.000 0.303 79 V C -0.776 175.055 176.094 -0.439 0.000 1.042 79 V CA -0.461 61.502 62.300 -0.563 0.000 0.872 79 V CB 1.762 32.992 31.823 -0.987 0.000 0.998 79 V HN 1.010 nan 8.190 nan 0.000 0.423 80 M N 6.930 126.368 119.600 -0.270 0.000 2.383 80 M HA 0.545 5.025 4.480 0.000 0.000 0.325 80 M C -0.628 175.675 176.300 0.004 0.000 1.092 80 M CA -0.474 54.752 55.300 -0.123 0.000 0.961 80 M CB 2.247 34.814 32.600 -0.055 0.000 1.672 80 M HN 0.493 nan 8.290 nan 0.000 0.438 81 M N 2.724 122.373 119.600 0.082 0.000 2.261 81 M HA 0.173 4.653 4.480 0.000 0.000 0.349 81 M C -0.033 176.359 176.300 0.154 0.000 1.305 81 M CA -0.043 55.398 55.300 0.236 0.000 1.240 81 M CB 0.528 33.262 32.600 0.224 0.000 1.394 81 M HN 0.583 nan 8.290 nan 0.000 0.438 82 Q N 3.486 123.365 119.800 0.132 0.000 2.664 82 Q HA 0.421 4.761 4.340 0.000 0.000 0.223 82 Q C -0.241 175.796 176.000 0.060 0.000 1.298 82 Q CA -0.104 55.726 55.803 0.045 0.000 0.965 82 Q CB 0.233 28.970 28.738 -0.002 0.000 1.510 82 Q HN 0.917 nan 8.270 nan 0.000 0.567 83 G N 2.251 111.120 108.800 0.115 0.000 2.592 83 G HA2 -0.086 3.874 3.960 0.000 0.000 0.685 83 G HA3 -0.086 3.874 3.960 0.000 0.000 0.685 83 G C -1.109 173.916 174.900 0.209 0.000 1.278 83 G CA -0.509 44.746 45.100 0.258 0.000 0.822 83 G HN 0.695 nan 8.290 nan 0.000 0.652 84 R N -0.720 119.885 120.500 0.173 0.000 3.045 84 R HA 0.943 5.283 4.340 0.000 0.000 0.245 84 R C -1.049 174.806 176.300 -0.741 0.000 1.333 84 R CA -1.081 54.729 56.100 -0.483 0.000 1.036 84 R CB 0.817 30.924 30.300 -0.322 0.000 1.340 84 R HN 0.578 nan 8.270 nan 0.000 0.488 85 F N -0.888 118.884 119.950 -0.297 0.000 2.561 85 F HA 0.560 5.087 4.527 -0.000 0.000 0.321 85 F C -0.362 175.145 175.800 -0.488 0.000 1.065 85 F CA -0.865 56.981 58.000 -0.256 0.000 0.934 85 F CB 1.831 40.645 39.000 -0.311 0.000 1.215 85 F HN 0.496 nan 8.300 nan 0.000 0.471 86 H N 0.518 119.588 119.070 -0.000 0.000 2.865 86 H HA 0.376 4.932 4.556 0.000 0.000 0.372 86 H C 0.770 175.912 175.328 -0.310 0.000 1.173 86 H CA -0.944 54.918 56.048 -0.310 0.000 1.147 86 H CB 1.924 31.062 29.762 -1.040 0.000 1.805 86 H HN 0.728 nan 8.280 nan 0.000 0.553 87 M N 1.183 120.693 119.600 -0.150 0.000 2.117 87 M HA -0.162 4.318 4.480 0.000 0.000 0.262 87 M C 1.128 177.277 176.300 -0.251 0.000 1.065 87 M CA 1.723 56.864 55.300 -0.265 0.000 1.114 87 M CB -0.092 32.286 32.600 -0.370 0.000 1.361 87 M HN 0.798 nan 8.290 nan 0.000 0.408 88 Y N -0.194 120.061 120.300 -0.075 0.000 2.569 88 Y HA 0.033 4.583 4.550 0.000 0.000 0.293 88 Y C 1.344 177.131 175.900 -0.189 0.000 1.144 88 Y CA 0.983 58.999 58.100 -0.139 0.000 1.321 88 Y CB -1.522 36.850 38.460 -0.148 0.000 0.982 88 Y HN 0.412 nan 8.280 nan 0.000 0.558 89 E N 0.267 120.300 120.200 -0.279 0.000 2.481 89 E HA 0.182 4.532 4.350 0.000 0.000 0.195 89 E C 1.501 177.780 176.600 -0.535 0.000 1.047 89 E CA 0.521 56.721 56.400 -0.333 0.000 0.867 89 E CB -0.065 29.375 29.700 -0.435 0.000 0.858 89 E HN 0.729 nan 8.360 nan 0.000 0.513 90 G N 0.507 109.023 108.800 -0.474 0.000 2.175 90 G HA2 -0.203 3.757 3.960 0.000 0.000 0.182 90 G HA3 -0.203 3.757 3.960 0.000 0.000 0.182 90 G C -0.481 174.152 174.900 -0.445 0.000 1.003 90 G CA -0.582 44.258 45.100 -0.432 0.000 0.666 90 G HN 0.098 nan 8.290 nan 0.000 0.506 91 Y N 1.054 121.167 120.300 -0.311 0.000 2.313 91 Y HA 0.556 5.106 4.550 0.000 0.000 0.332 91 Y C -1.855 173.737 175.900 -0.514 0.000 1.071 91 Y CA -2.892 54.956 58.100 -0.419 0.000 1.169 91 Y CB 0.998 39.233 38.460 -0.374 0.000 1.192 91 Y HN -0.026 nan 8.280 nan 0.000 0.487 92 P HA 0.099 nan 4.420 nan 0.000 0.274 92 P C 0.373 177.379 177.300 -0.489 0.000 1.237 92 P CA -0.260 62.492 63.100 -0.580 0.000 0.793 92 P CB 0.652 31.857 31.700 -0.825 0.000 0.977 93 F N 0.367 120.208 119.950 -0.180 0.000 2.250 93 F HA -0.138 4.389 4.527 0.000 0.000 0.301 93 F C 2.067 177.842 175.800 -0.042 0.000 1.077 93 F CA 0.916 58.861 58.000 -0.090 0.000 1.348 93 F CB -1.164 37.828 39.000 -0.012 0.000 1.040 93 F HN 0.531 nan 8.300 nan 0.000 0.509 94 W N 0.377 121.766 121.300 0.149 0.000 2.465 94 W HA -0.063 4.597 4.660 0.000 0.000 0.268 94 W C 1.423 178.036 176.519 0.156 0.000 1.242 94 W CA 0.710 58.136 57.345 0.135 0.000 1.248 94 W CB -1.094 28.425 29.460 0.099 0.000 1.118 94 W HN 0.088 nan 8.180 nan 0.000 0.587 95 K N 0.902 121.117 120.400 -0.309 0.000 2.099 95 K HA -0.026 4.294 4.320 0.000 0.000 0.203 95 K C 2.210 178.637 176.600 -0.289 0.000 1.047 95 K CA 1.002 57.077 56.287 -0.352 0.000 0.963 95 K CB -0.386 31.649 32.500 -0.775 0.000 0.759 95 K HN -0.072 nan 8.250 nan 0.000 0.451 96 V N 1.974 121.767 119.914 -0.203 0.000 2.324 96 V HA -0.255 3.865 4.120 0.000 0.000 0.250 96 V C 2.351 178.453 176.094 0.014 0.000 1.060 96 V CA 2.483 64.762 62.300 -0.035 0.000 1.042 96 V CB -0.841 31.055 31.823 0.121 0.000 0.650 96 V HN 0.557 nan 8.190 nan 0.000 0.450 97 T N -3.432 111.130 114.554 0.013 0.000 3.107 97 T HA 0.005 4.355 4.350 0.000 0.000 0.249 97 T C 1.557 176.199 174.700 -0.096 0.000 1.096 97 T CA 0.217 62.287 62.100 -0.050 0.000 1.012 97 T CB -0.407 68.442 68.868 -0.031 0.000 0.977 97 T HN 0.325 nan 8.240 nan 0.000 0.527 98 F N 3.965 123.781 119.950 -0.223 0.000 2.085 98 F HA -0.042 4.485 4.527 0.000 0.000 0.299 98 F C -1.067 174.436 175.800 -0.495 0.000 1.096 98 F CA 1.309 59.106 58.000 -0.339 0.000 1.227 98 F CB -1.241 37.396 39.000 -0.605 0.000 0.983 98 F HN 0.198 nan 8.300 nan 0.000 0.482 99 P HA -0.173 nan 4.420 nan 0.000 0.216 99 P C 2.105 178.653 177.300 -1.252 0.000 1.150 99 P CA 1.999 64.429 63.100 -1.117 0.000 0.837 99 P CB -0.117 31.003 31.700 -0.966 0.000 0.786 100 V N 0.071 119.505 119.914 -0.800 0.000 2.282 100 V HA -0.296 3.824 4.120 0.000 0.000 0.249 100 V C 2.416 178.248 176.094 -0.437 0.000 1.057 100 V CA 2.032 64.019 62.300 -0.521 0.000 1.032 100 V CB -1.063 30.605 31.823 -0.259 0.000 0.645 100 V HN 0.090 nan 8.190 nan 0.000 0.447 101 R N -0.691 119.504 120.500 -0.509 0.000 2.148 101 R HA -0.064 4.276 4.340 0.000 0.000 0.227 101 R C 2.168 178.255 176.300 -0.356 0.000 1.103 101 R CA 1.001 56.747 56.100 -0.590 0.000 0.983 101 R CB -0.392 29.169 30.300 -1.232 0.000 0.874 101 R HN 0.417 nan 8.270 nan 0.000 0.451 102 V N 0.477 120.131 119.914 -0.432 0.000 2.427 102 V HA -0.217 3.903 4.120 0.000 0.000 0.248 102 V C 1.844 177.943 176.094 0.008 0.000 1.051 102 V CA 1.534 63.688 62.300 -0.243 0.000 1.048 102 V CB -0.485 31.123 31.823 -0.358 0.000 0.666 102 V HN 0.145 nan 8.190 nan 0.000 0.456 103 F N 0.618 120.531 119.950 -0.061 0.000 2.126 103 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 103 F C 2.559 178.361 175.800 0.002 0.000 1.096 103 F CA 1.609 59.601 58.000 -0.014 0.000 1.255 103 F CB -1.063 37.912 39.000 -0.041 0.000 0.997 103 F HN 0.106 nan 8.300 nan 0.000 0.479 104 R N 1.032 121.629 120.500 0.162 0.000 2.081 104 R HA -0.111 4.229 4.340 0.000 0.000 0.235 104 R C 2.114 178.492 176.300 0.130 0.000 1.131 104 R CA 1.366 57.538 56.100 0.119 0.000 0.960 104 R CB -1.063 29.286 30.300 0.081 0.000 0.856 104 R HN 0.331 nan 8.270 nan 0.000 0.436 105 L N -0.117 121.184 121.223 0.130 0.000 2.201 105 L HA -0.092 4.248 4.340 0.000 0.000 0.212 105 L C 2.159 179.102 176.870 0.123 0.000 1.105 105 L CA 0.814 55.728 54.840 0.123 0.000 0.775 105 L CB -0.395 41.721 42.059 0.094 0.000 0.913 105 L HN 0.190 nan 8.230 nan 0.000 0.440 106 L N -0.268 121.051 121.223 0.159 0.000 2.291 106 L HA -0.043 4.297 4.340 0.000 0.000 0.214 106 L C 1.514 178.465 176.870 0.135 0.000 1.120 106 L CA 1.023 55.968 54.840 0.175 0.000 0.799 106 L CB -0.428 41.788 42.059 0.261 0.000 0.925 106 L HN 0.576 nan 8.230 nan 0.000 0.446 107 G N -0.775 108.095 108.800 0.117 0.000 2.175 107 G HA2 -0.203 3.757 3.960 0.000 0.000 0.182 107 G HA3 -0.203 3.757 3.960 0.000 0.000 0.182 107 G C 0.155 175.098 174.900 0.072 0.000 1.003 107 G CA -0.168 44.983 45.100 0.085 0.000 0.666 107 G HN 0.032 nan 8.290 nan 0.000 0.506 108 V N 0.379 120.342 119.914 0.082 0.000 2.740 108 V HA 0.383 4.503 4.120 0.000 0.000 0.303 108 V C 1.341 177.462 176.094 0.045 0.000 1.054 108 V CA 1.352 63.679 62.300 0.045 0.000 1.106 108 V CB 1.561 33.403 31.823 0.032 0.000 0.957 108 V HN 0.447 nan 8.190 nan 0.000 0.486 109 E N 0.822 121.036 120.200 0.023 0.000 2.453 109 E HA 0.161 4.511 4.350 0.000 0.000 0.211 109 E C -0.069 176.542 176.600 0.019 0.000 0.897 109 E CA 0.231 56.645 56.400 0.023 0.000 1.063 109 E CB 0.935 30.645 29.700 0.017 0.000 1.080 109 E HN 0.808 nan 8.360 nan 0.000 0.512 110 T N 0.670 115.230 114.554 0.011 0.000 2.881 110 T HA 0.501 4.851 4.350 0.000 0.000 0.290 110 T C -1.457 173.253 174.700 0.016 0.000 1.000 110 T CA -0.639 61.471 62.100 0.018 0.000 0.978 110 T CB 1.822 70.697 68.868 0.012 0.000 0.997 110 T HN -0.064 nan 8.240 nan 0.000 0.443 111 L N 4.297 125.544 121.223 0.039 0.000 2.333 111 L HA 0.817 5.157 4.340 0.000 0.000 0.280 111 L C -0.663 176.252 176.870 0.075 0.000 1.004 111 L CA -0.809 54.056 54.840 0.042 0.000 0.820 111 L CB 1.455 43.545 42.059 0.052 0.000 1.247 111 L HN 0.530 nan 8.230 nan 0.000 0.416 112 V N 6.820 126.777 119.914 0.071 0.000 2.384 112 V HA 0.761 4.881 4.120 0.000 0.000 0.287 112 V C -0.725 175.361 176.094 -0.014 0.000 1.020 112 V CA -0.303 62.073 62.300 0.127 0.000 0.850 112 V CB 1.637 33.611 31.823 0.252 0.000 0.987 112 V HN 0.706 nan 8.190 nan 0.000 0.436 113 V N 3.744 123.598 119.914 -0.100 0.000 2.547 113 V HA 0.974 5.094 4.120 0.000 0.000 0.299 113 V C 0.201 176.051 176.094 -0.408 0.000 1.040 113 V CA 0.271 62.456 62.300 -0.192 0.000 0.913 113 V CB 1.169 32.905 31.823 -0.145 0.000 0.992 113 V HN 1.190 nan 8.190 nan 0.000 0.449 114 T N 0.913 115.206 114.554 -0.435 0.000 2.883 114 T HA 0.856 5.206 4.350 0.000 0.000 0.296 114 T C -0.828 173.656 174.700 -0.359 0.000 1.117 114 T CA -0.433 61.259 62.100 -0.679 0.000 1.006 114 T CB 2.161 70.544 68.868 -0.808 0.000 1.191 114 T HN 1.513 nan 8.240 nan 0.000 0.508 115 N N -0.609 117.923 118.700 -0.281 0.000 3.185 115 N HA 0.576 5.316 4.740 0.000 0.000 0.238 115 N C -1.696 173.839 175.510 0.041 0.000 1.451 115 N CA -0.911 52.103 53.050 -0.061 0.000 0.888 115 N CB 1.046 39.507 38.487 -0.043 0.000 1.413 115 N HN 1.030 nan 8.380 nan 0.000 0.511 116 A N -0.310 122.596 122.820 0.143 0.000 2.292 116 A HA 0.909 5.229 4.320 0.000 0.000 0.319 116 A C -0.459 177.264 177.584 0.233 0.000 1.206 116 A CA -0.098 52.041 52.037 0.169 0.000 0.835 116 A CB 0.129 19.235 19.000 0.177 0.000 1.164 116 A HN 1.130 nan 8.150 nan 0.000 0.505 117 A N 1.720 124.672 122.820 0.221 0.000 2.475 117 A HA 0.818 5.138 4.320 0.000 0.000 0.301 117 A C 0.206 177.901 177.584 0.185 0.000 1.059 117 A CA -0.084 52.106 52.037 0.256 0.000 0.710 117 A CB 1.319 20.530 19.000 0.351 0.000 1.288 117 A HN 1.737 nan 8.150 nan 0.000 0.408 118 G N 0.111 109.006 108.800 0.158 0.000 2.395 118 G HA2 0.515 4.475 3.960 0.000 0.000 0.283 118 G HA3 0.515 4.475 3.960 0.000 0.000 0.283 118 G C 0.362 175.336 174.900 0.123 0.000 1.178 118 G CA 0.205 45.371 45.100 0.110 0.000 0.837 118 G HN 1.196 nan 8.290 nan 0.000 0.518 119 G N 0.282 109.163 108.800 0.136 0.000 2.390 119 G HA2 0.422 4.382 3.960 0.000 0.000 0.270 119 G HA3 0.422 4.382 3.960 0.000 0.000 0.270 119 G C 0.689 175.615 174.900 0.043 0.000 1.211 119 G CA -0.547 44.668 45.100 0.191 0.000 0.842 119 G HN 0.524 nan 8.290 nan 0.000 0.519 120 L N 1.789 122.989 121.223 -0.038 0.000 2.500 120 L HA 0.184 4.524 4.340 0.000 0.000 0.219 120 L C 1.242 177.982 176.870 -0.218 0.000 1.057 120 L CA -0.252 54.524 54.840 -0.106 0.000 0.854 120 L CB 0.006 42.011 42.059 -0.089 0.000 1.078 120 L HN 0.439 nan 8.230 nan 0.000 0.480 121 N N 2.387 120.813 118.700 -0.456 0.000 2.452 121 N HA 0.023 4.763 4.740 0.000 0.000 0.266 121 N C -1.681 173.569 175.510 -0.432 0.000 1.175 121 N CA -1.274 51.400 53.050 -0.628 0.000 0.945 121 N CB 1.434 39.108 38.487 -1.357 0.000 1.063 121 N HN -0.025 nan 8.380 nan 0.000 0.472 122 P HA -0.104 nan 4.420 nan 0.000 0.223 122 P C 0.001 177.269 177.300 -0.054 0.000 1.144 122 P CA 1.214 64.248 63.100 -0.110 0.000 0.783 122 P CB 0.343 31.993 31.700 -0.083 0.000 0.771 123 N N -1.675 116.982 118.700 -0.070 0.000 2.398 123 N HA 0.061 4.801 4.740 0.000 0.000 0.188 123 N C 0.105 175.766 175.510 0.252 0.000 1.122 123 N CA 0.029 53.116 53.050 0.062 0.000 0.866 123 N CB -0.192 38.332 38.487 0.062 0.000 0.970 123 N HN 0.015 nan 8.380 nan 0.000 0.462 124 F N 1.437 121.384 119.950 -0.006 0.000 2.389 124 F HA 0.357 4.884 4.527 -0.000 0.000 0.337 124 F C 0.899 176.696 175.800 -0.004 0.000 1.112 124 F CA -0.845 57.151 58.000 -0.006 0.000 1.192 124 F CB 0.628 39.626 39.000 -0.004 0.000 1.185 124 F HN -0.104 nan 8.300 nan 0.000 0.552 125 E N 0.675 120.969 120.200 0.158 0.000 2.312 125 E HA 0.339 4.689 4.350 0.000 0.000 0.267 125 E C -0.978 175.651 176.600 0.048 0.000 0.894 125 E CA -0.963 55.487 56.400 0.083 0.000 0.773 125 E CB 2.543 32.275 29.700 0.053 0.000 1.241 125 E HN 0.158 nan 8.360 nan 0.000 0.432 126 V N 1.756 121.695 119.914 0.041 0.000 2.557 126 V HA 0.257 4.377 4.120 0.000 0.000 0.301 126 V C 1.483 177.586 176.094 0.015 0.000 1.026 126 V CA 1.948 64.264 62.300 0.027 0.000 1.137 126 V CB 0.239 32.074 31.823 0.019 0.000 0.917 126 V HN 1.017 nan 8.190 nan 0.000 0.484 127 G N 3.778 112.583 108.800 0.009 0.000 2.259 127 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 127 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 127 G C 0.047 174.933 174.900 -0.023 0.000 1.001 127 G CA -0.015 45.089 45.100 0.008 0.000 0.627 127 G HN 0.646 nan 8.290 nan 0.000 0.501 128 D N 0.742 121.100 120.400 -0.070 0.000 2.449 128 D HA 0.405 5.045 4.640 0.000 0.000 0.236 128 D C 0.723 176.879 176.300 -0.240 0.000 1.149 128 D CA 0.430 54.322 54.000 -0.182 0.000 0.878 128 D CB 0.586 41.213 40.800 -0.288 0.000 1.198 128 D HN 0.356 nan 8.370 nan 0.000 0.446 129 I N 2.716 123.063 120.570 -0.371 0.000 2.378 129 I HA 0.216 4.386 4.170 0.000 0.000 0.291 129 I C 0.127 175.959 176.117 -0.474 0.000 0.992 129 I CA -0.475 60.593 61.300 -0.387 0.000 1.154 129 I CB 1.442 39.090 38.000 -0.587 0.000 1.315 129 I HN 0.121 nan 8.210 nan 0.000 0.448 130 M N 7.038 126.448 119.600 -0.317 0.000 2.101 130 M HA 0.372 4.852 4.480 0.000 0.000 0.340 130 M C -1.342 174.866 176.300 -0.153 0.000 1.057 130 M CA -1.021 54.091 55.300 -0.314 0.000 0.984 130 M CB 1.264 33.672 32.600 -0.319 0.000 1.560 130 M HN 0.333 nan 8.290 nan 0.000 0.435 131 L N 5.970 127.088 121.223 -0.174 0.000 2.410 131 L HA 0.258 4.598 4.340 0.000 0.000 0.273 131 L C -0.241 176.547 176.870 -0.138 0.000 1.152 131 L CA 0.600 55.366 54.840 -0.122 0.000 0.855 131 L CB 0.481 42.498 42.059 -0.071 0.000 1.129 131 L HN 0.600 nan 8.230 nan 0.000 0.463 132 I N 4.970 125.380 120.570 -0.266 0.000 2.308 132 I HA 0.156 4.326 4.170 0.000 0.000 0.293 132 I C 1.375 177.200 176.117 -0.487 0.000 1.078 132 I CA -0.060 60.991 61.300 -0.415 0.000 1.292 132 I CB 0.420 38.033 38.000 -0.646 0.000 1.423 132 I HN 0.682 nan 8.210 nan 0.000 0.493 133 R N 3.588 123.931 120.500 -0.262 0.000 2.210 133 R HA 0.067 4.407 4.340 0.000 0.000 0.203 133 R C -0.079 176.153 176.300 -0.113 0.000 1.010 133 R CA 0.788 56.823 56.100 -0.109 0.000 1.008 133 R CB 0.419 30.719 30.300 0.001 0.000 0.923 133 R HN 0.693 nan 8.270 nan 0.000 0.469 134 D N -1.375 118.881 120.400 -0.239 0.000 2.764 134 D HA 0.130 4.770 4.640 0.000 0.000 0.293 134 D C -1.680 174.601 176.300 -0.032 0.000 1.287 134 D CA -0.499 53.459 54.000 -0.070 0.000 0.768 134 D CB 1.038 41.846 40.800 0.012 0.000 1.288 134 D HN 0.305 nan 8.370 nan 0.000 0.426 135 H N -1.012 118.148 119.070 0.150 0.000 2.977 135 H HA 0.710 5.266 4.556 0.000 0.000 0.350 135 H C -0.938 174.446 175.328 0.094 0.000 1.238 135 H CA -1.023 55.113 56.048 0.147 0.000 1.124 135 H CB 1.352 31.260 29.762 0.244 0.000 1.866 135 H HN 0.263 nan 8.280 nan 0.000 0.550 136 I N 2.108 122.862 120.570 0.305 0.000 2.447 136 I HA 0.093 4.263 4.170 0.000 0.000 0.287 136 I C -0.464 175.614 176.117 -0.065 0.000 1.023 136 I CA -0.728 60.640 61.300 0.112 0.000 1.083 136 I CB 1.680 39.692 38.000 0.020 0.000 1.245 136 I HN 0.489 nan 8.210 nan 0.000 0.434 137 N N 7.166 125.747 118.700 -0.199 0.000 2.767 137 N HA 0.296 5.036 4.740 0.000 0.000 0.238 137 N C 0.710 175.861 175.510 -0.600 0.000 1.083 137 N CA -0.142 52.699 53.050 -0.348 0.000 0.964 137 N CB 0.654 38.982 38.487 -0.265 0.000 1.252 137 N HN 0.614 nan 8.380 nan 0.000 0.512 138 L N 3.222 124.173 121.223 -0.453 0.000 2.017 138 L HA -0.054 4.286 4.340 0.000 0.000 0.208 138 L C -0.602 176.166 176.870 -0.168 0.000 1.073 138 L CA 1.282 55.881 54.840 -0.403 0.000 0.745 138 L CB -1.347 40.624 42.059 -0.146 0.000 0.894 138 L HN 0.387 nan 8.230 nan 0.000 0.432 139 P HA -0.135 nan 4.420 nan 0.000 0.216 139 P C 1.591 178.960 177.300 0.115 0.000 1.150 139 P CA 1.673 64.842 63.100 0.114 0.000 0.837 139 P CB -0.198 31.686 31.700 0.307 0.000 0.786 140 G N -1.146 107.660 108.800 0.010 0.000 2.450 140 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 140 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 140 G C 1.167 176.199 174.900 0.220 0.000 1.130 140 G CA 0.295 45.436 45.100 0.068 0.000 0.760 140 G HN 0.119 nan 8.290 nan 0.000 0.557 141 F N 1.814 121.808 119.950 0.072 0.000 2.250 141 F HA -0.008 4.519 4.527 -0.000 0.000 0.301 141 F C 2.638 178.476 175.800 0.062 0.000 1.077 141 F CA 0.862 58.900 58.000 0.064 0.000 1.348 141 F CB -0.474 38.560 39.000 0.056 0.000 1.040 141 F HN 0.098 nan 8.300 nan 0.000 0.509 142 S N -1.363 114.493 115.700 0.260 0.000 2.556 142 S HA 0.358 4.828 4.470 0.000 0.000 0.216 142 S C 1.824 176.508 174.600 0.139 0.000 0.970 142 S CA 0.561 58.862 58.200 0.168 0.000 0.912 142 S CB 0.295 63.577 63.200 0.136 0.000 0.790 142 S HN 0.546 nan 8.310 nan 0.000 0.504 143 G N 1.572 110.465 108.800 0.155 0.000 2.213 143 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 143 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 143 G C -0.191 174.799 174.900 0.151 0.000 0.992 143 G CA -0.485 44.696 45.100 0.134 0.000 0.632 143 G HN 0.381 nan 8.290 nan 0.000 0.511 144 E N 1.605 121.912 120.200 0.179 0.000 1.985 144 E HA 0.250 4.600 4.350 0.000 0.000 0.268 144 E C -0.120 176.698 176.600 0.363 0.000 1.219 144 E CA 0.153 56.707 56.400 0.256 0.000 0.942 144 E CB 0.265 30.120 29.700 0.258 0.000 1.045 144 E HN 0.468 nan 8.360 nan 0.000 0.413 145 N N 3.673 122.559 118.700 0.309 0.000 2.287 145 N HA 0.186 4.926 4.740 0.000 0.000 0.289 145 N C -2.254 173.384 175.510 0.212 0.000 1.066 145 N CA -1.636 51.525 53.050 0.184 0.000 0.841 145 N CB 2.305 40.849 38.487 0.096 0.000 1.599 145 N HN -0.044 nan 8.380 nan 0.000 0.476 146 P HA -0.024 nan 4.420 nan 0.000 0.225 146 P C 1.094 178.453 177.300 0.098 0.000 1.148 146 P CA 0.774 63.989 63.100 0.192 0.000 0.779 146 P CB 0.591 32.344 31.700 0.089 0.000 0.780 147 L N -1.237 119.982 121.223 -0.007 0.000 2.558 147 L HA 0.144 4.484 4.340 0.000 0.000 0.225 147 L C 1.730 178.567 176.870 -0.055 0.000 1.128 147 L CA -0.286 54.488 54.840 -0.110 0.000 0.868 147 L CB -0.497 41.431 42.059 -0.218 0.000 1.006 147 L HN -0.080 nan 8.230 nan 0.000 0.454 148 R N 1.365 121.878 120.500 0.023 0.000 2.585 148 R HA 0.324 4.664 4.340 0.000 0.000 0.275 148 R C 0.309 176.607 176.300 -0.004 0.000 1.018 148 R CA 1.029 57.147 56.100 0.029 0.000 1.072 148 R CB 0.223 30.573 30.300 0.083 0.000 0.953 148 R HN 0.237 nan 8.270 nan 0.000 0.419 149 G N 3.784 112.569 108.800 -0.025 0.000 2.434 149 G HA2 -0.153 3.807 3.960 0.000 0.000 0.671 149 G HA3 -0.153 3.807 3.960 0.000 0.000 0.671 149 G C -2.668 172.201 174.900 -0.051 0.000 1.280 149 G CA -0.983 44.089 45.100 -0.046 0.000 0.975 149 G HN 0.575 nan 8.290 nan 0.000 0.510 150 P HA 0.259 nan 4.420 nan 0.000 0.265 150 P C -0.093 177.191 177.300 -0.026 0.000 1.187 150 P CA 0.021 63.098 63.100 -0.038 0.000 0.766 150 P CB 0.399 32.081 31.700 -0.029 0.000 0.820 151 N N 1.788 120.468 118.700 -0.034 0.000 2.479 151 N HA 0.167 4.907 4.740 0.000 0.000 0.285 151 N C -0.603 174.934 175.510 0.045 0.000 1.075 151 N CA -0.432 52.618 53.050 0.001 0.000 0.967 151 N CB 0.552 39.019 38.487 -0.033 0.000 1.137 151 N HN 0.185 nan 8.380 nan 0.000 0.472 152 E N 2.267 122.546 120.200 0.132 0.000 2.014 152 E HA 0.126 4.476 4.350 0.000 0.000 0.275 152 E C 0.074 176.698 176.600 0.039 0.000 0.997 152 E CA -0.183 56.270 56.400 0.087 0.000 0.804 152 E CB 0.368 30.197 29.700 0.216 0.000 1.090 152 E HN 0.468 nan 8.360 nan 0.000 0.401 153 E N 3.457 123.621 120.200 -0.060 0.000 2.265 153 E HA -0.157 4.193 4.350 0.000 0.000 0.196 153 E C 1.009 177.503 176.600 -0.177 0.000 0.996 153 E CA 0.591 56.936 56.400 -0.091 0.000 0.832 153 E CB 0.105 29.749 29.700 -0.094 0.000 0.756 153 E HN 0.495 nan 8.360 nan 0.000 0.491 154 R N -0.873 119.430 120.500 -0.329 0.000 2.280 154 R HA -0.045 4.295 4.340 0.000 0.000 0.207 154 R C 1.473 177.517 176.300 -0.426 0.000 1.043 154 R CA 0.609 56.409 56.100 -0.500 0.000 1.006 154 R CB 0.057 29.768 30.300 -0.981 0.000 0.885 154 R HN 0.096 nan 8.270 nan 0.000 0.467 155 F N -1.406 118.480 119.950 -0.107 0.000 2.399 155 F HA 0.348 4.875 4.527 0.000 0.000 0.282 155 F C 1.410 177.013 175.800 -0.328 0.000 1.027 155 F CA 0.675 58.605 58.000 -0.117 0.000 1.333 155 F CB -0.060 38.934 39.000 -0.009 0.000 1.132 155 F HN -0.015 nan 8.300 nan 0.000 0.590 156 G N -0.766 107.851 108.800 -0.306 0.000 2.561 156 G HA2 0.464 4.424 3.960 0.000 0.000 0.310 156 G HA3 0.464 4.424 3.960 0.000 0.000 0.310 156 G C -1.597 173.131 174.900 -0.286 0.000 1.292 156 G CA -0.118 44.606 45.100 -0.625 0.000 0.811 156 G HN 0.172 nan 8.290 nan 0.000 0.482 157 V N -1.108 118.708 119.914 -0.164 0.000 2.904 157 V HA 0.683 4.803 4.120 0.000 0.000 0.305 157 V C 1.796 177.976 176.094 0.144 0.000 1.067 157 V CA 0.188 62.507 62.300 0.031 0.000 1.044 157 V CB 1.475 33.321 31.823 0.039 0.000 1.050 157 V HN 0.960 nan 8.190 nan 0.000 0.475 158 R N 2.356 122.844 120.500 -0.020 0.000 2.083 158 R HA 0.010 4.350 4.340 0.000 0.000 0.237 158 R C 0.362 176.399 176.300 -0.438 0.000 1.137 158 R CA 1.957 57.870 56.100 -0.312 0.000 0.951 158 R CB -0.502 29.454 30.300 -0.574 0.000 0.851 158 R HN 0.740 nan 8.270 nan 0.000 0.434 159 F N 2.454 122.457 119.950 0.088 0.000 2.453 159 F HA 0.419 4.946 4.527 -0.000 0.000 0.358 159 F C -1.963 173.886 175.800 0.082 0.000 1.129 159 F CA -2.603 55.442 58.000 0.074 0.000 1.200 159 F CB 1.055 40.087 39.000 0.052 0.000 1.431 159 F HN 0.041 nan 8.300 nan 0.000 0.503 160 P HA 0.382 nan 4.420 nan 0.000 0.278 160 P C -0.465 176.920 177.300 0.142 0.000 1.238 160 P CA -0.254 62.954 63.100 0.179 0.000 0.794 160 P CB 1.614 33.439 31.700 0.209 0.000 0.955 161 A N 2.654 125.533 122.820 0.099 0.000 2.351 161 A HA 0.402 4.722 4.320 0.000 0.000 0.257 161 A C 0.660 178.274 177.584 0.050 0.000 1.087 161 A CA -0.227 51.853 52.037 0.072 0.000 0.798 161 A CB 0.223 19.254 19.000 0.051 0.000 1.033 161 A HN 0.565 nan 8.150 nan 0.000 0.488 162 M N 1.345 120.969 119.600 0.039 0.000 2.289 162 M HA 0.089 4.569 4.480 0.000 0.000 0.335 162 M C 1.564 177.846 176.300 -0.030 0.000 0.961 162 M CA 0.733 56.034 55.300 0.002 0.000 1.018 162 M CB -0.005 32.617 32.600 0.037 0.000 1.678 162 M HN 0.802 nan 8.290 nan 0.000 0.589 163 S N -0.388 115.313 115.700 0.002 0.000 2.515 163 S HA -0.031 4.439 4.470 0.000 0.000 0.231 163 S C 0.953 175.562 174.600 0.013 0.000 0.987 163 S CA 1.068 59.273 58.200 0.008 0.000 0.936 163 S CB -0.441 62.773 63.200 0.023 0.000 0.766 163 S HN 0.582 nan 8.310 nan 0.000 0.528 164 D N 0.287 120.688 120.400 0.003 0.000 2.501 164 D HA 0.449 5.089 4.640 0.000 0.000 0.224 164 D C 1.364 177.651 176.300 -0.022 0.000 1.202 164 D CA 0.280 54.287 54.000 0.012 0.000 0.829 164 D CB -0.047 40.762 40.800 0.015 0.000 1.023 164 D HN 0.307 nan 8.370 nan 0.000 0.499 165 A N 0.267 123.033 122.820 -0.090 0.000 1.917 165 A HA -0.189 4.131 4.320 0.000 0.000 0.219 165 A C 0.404 177.769 177.584 -0.365 0.000 1.182 165 A CA 0.903 52.781 52.037 -0.265 0.000 0.633 165 A CB -0.930 17.811 19.000 -0.432 0.000 0.819 165 A HN 0.340 nan 8.150 nan 0.000 0.448 166 Y N 0.641 120.943 120.300 0.003 0.000 2.594 166 Y HA 0.363 4.913 4.550 0.000 0.000 0.342 166 Y C 0.046 175.989 175.900 0.071 0.000 1.010 166 Y CA -1.350 56.771 58.100 0.034 0.000 1.270 166 Y CB -0.135 38.333 38.460 0.012 0.000 1.125 166 Y HN 0.284 nan 8.280 nan 0.000 0.513 167 D N 2.579 123.076 120.400 0.162 0.000 2.982 167 D HA -0.150 4.490 4.640 0.000 0.000 0.222 167 D C 1.506 177.912 176.300 0.177 0.000 1.124 167 D CA 0.677 54.763 54.000 0.143 0.000 0.810 167 D CB 0.690 41.568 40.800 0.131 0.000 1.152 167 D HN 0.576 nan 8.370 nan 0.000 0.538 168 R N 2.889 123.469 120.500 0.133 0.000 2.075 168 R HA -0.157 4.183 4.340 0.000 0.000 0.232 168 R C 1.044 177.417 176.300 0.121 0.000 1.126 168 R CA 1.369 57.547 56.100 0.130 0.000 0.963 168 R CB 0.098 30.455 30.300 0.096 0.000 0.858 168 R HN 0.543 nan 8.270 nan 0.000 0.435 169 D N 0.531 120.987 120.400 0.092 0.000 2.106 169 D HA -0.226 4.414 4.640 0.000 0.000 0.191 169 D C 1.894 178.237 176.300 0.072 0.000 0.997 169 D CA 1.644 55.686 54.000 0.070 0.000 0.834 169 D CB -0.202 40.626 40.800 0.047 0.000 0.956 169 D HN 0.311 nan 8.370 nan 0.000 0.448 170 M N -0.181 119.467 119.600 0.079 0.000 2.358 170 M HA -0.098 4.382 4.480 0.000 0.000 0.264 170 M C 2.091 178.437 176.300 0.077 0.000 1.064 170 M CA 0.967 56.279 55.300 0.021 0.000 1.093 170 M CB -0.134 32.476 32.600 0.017 0.000 1.401 170 M HN -0.037 nan 8.290 nan 0.000 0.440 171 R N -0.328 120.309 120.500 0.229 0.000 2.161 171 R HA -0.079 4.261 4.340 0.000 0.000 0.213 171 R C 2.187 178.654 176.300 0.279 0.000 1.055 171 R CA 0.836 57.124 56.100 0.312 0.000 0.996 171 R CB -0.021 30.465 30.300 0.309 0.000 0.901 171 R HN 0.438 nan 8.270 nan 0.000 0.456 172 Q N 0.954 120.870 119.800 0.195 0.000 1.990 172 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 172 Q C 1.629 177.726 176.000 0.162 0.000 0.980 172 Q CA 1.542 57.446 55.803 0.169 0.000 0.832 172 Q CB 0.232 29.031 28.738 0.102 0.000 0.897 172 Q HN 0.148 nan 8.270 nan 0.000 0.427 173 K N 0.165 120.623 120.400 0.096 0.000 2.001 173 K HA -0.192 4.128 4.320 0.000 0.000 0.214 173 K C 2.147 178.808 176.600 0.102 0.000 1.050 173 K CA 1.293 57.617 56.287 0.063 0.000 0.934 173 K CB -0.432 32.061 32.500 -0.013 0.000 0.718 173 K HN 0.250 nan 8.250 nan 0.000 0.443 174 A N 1.864 124.721 122.820 0.062 0.000 1.971 174 A HA -0.268 4.052 4.320 0.000 0.000 0.222 174 A C 1.996 179.749 177.584 0.281 0.000 1.182 174 A CA 1.783 53.927 52.037 0.178 0.000 0.649 174 A CB -0.847 18.257 19.000 0.174 0.000 0.818 174 A HN 0.346 nan 8.150 nan 0.000 0.458 175 H N 0.115 119.298 119.070 0.189 0.000 2.326 175 H HA -0.098 4.458 4.556 0.000 0.000 0.301 175 H C 2.821 178.261 175.328 0.185 0.000 1.081 175 H CA 2.058 58.195 56.048 0.147 0.000 1.334 175 H CB -0.373 29.441 29.762 0.086 0.000 1.385 175 H HN 0.717 nan 8.280 nan 0.000 0.504 176 S N -0.012 115.850 115.700 0.269 0.000 2.382 176 S HA -0.128 4.342 4.470 0.000 0.000 0.228 176 S C 2.167 176.875 174.600 0.181 0.000 1.027 176 S CA 1.620 59.929 58.200 0.182 0.000 0.991 176 S CB -0.760 62.511 63.200 0.120 0.000 0.823 176 S HN 0.297 nan 8.310 nan 0.000 0.469 177 T N 0.880 115.564 114.554 0.217 0.000 2.803 177 T HA -0.118 4.232 4.350 0.000 0.000 0.269 177 T C 1.273 176.135 174.700 0.270 0.000 1.052 177 T CA 1.243 63.483 62.100 0.233 0.000 1.136 177 T CB -0.544 68.505 68.868 0.302 0.000 0.864 177 T HN 0.633 nan 8.240 nan 0.000 0.467 178 W N 1.926 123.261 121.300 0.058 0.000 2.388 178 W HA -0.137 4.523 4.660 -0.000 0.000 0.294 178 W C 1.868 178.353 176.519 -0.057 0.000 1.212 178 W CA 0.930 58.201 57.345 -0.124 0.000 1.271 178 W CB -0.103 29.204 29.460 -0.255 0.000 1.126 178 W HN 0.156 nan 8.180 nan 0.000 0.535 179 K N 0.605 121.068 120.400 0.105 0.000 2.044 179 K HA -0.249 4.071 4.320 0.000 0.000 0.210 179 K C 2.044 178.594 176.600 -0.084 0.000 1.049 179 K CA 2.319 58.611 56.287 0.007 0.000 0.927 179 K CB -0.940 31.596 32.500 0.061 0.000 0.713 179 K HN 0.281 nan 8.250 nan 0.000 0.443 180 Q N -0.475 119.299 119.800 -0.043 0.000 2.291 180 Q HA -0.071 4.269 4.340 0.000 0.000 0.206 180 Q C 1.844 177.763 176.000 -0.134 0.000 0.976 180 Q CA 0.844 56.610 55.803 -0.061 0.000 0.875 180 Q CB -0.131 28.601 28.738 -0.011 0.000 0.927 180 Q HN 0.260 nan 8.270 nan 0.000 0.450 181 M N -0.763 118.688 119.600 -0.248 0.000 2.108 181 M HA -0.086 4.394 4.480 0.000 0.000 0.261 181 M C 1.454 177.534 176.300 -0.366 0.000 1.066 181 M CA 1.770 56.837 55.300 -0.387 0.000 1.107 181 M CB -0.887 31.206 32.600 -0.845 0.000 1.356 181 M HN 0.518 nan 8.290 nan 0.000 0.406 182 G N 1.026 109.602 108.800 -0.373 0.000 2.142 182 G HA2 -0.163 3.797 3.960 0.000 0.000 0.225 182 G HA3 -0.163 3.797 3.960 0.000 0.000 0.225 182 G C -0.148 174.564 174.900 -0.314 0.000 1.015 182 G CA -0.089 44.851 45.100 -0.266 0.000 0.716 182 G HN 0.403 nan 8.290 nan 0.000 0.508 183 E N -0.386 119.504 120.200 -0.516 0.000 2.313 183 E HA 0.387 4.737 4.350 0.000 0.000 0.272 183 E C 1.430 177.914 176.600 -0.194 0.000 1.038 183 E CA -0.367 55.774 56.400 -0.431 0.000 0.863 183 E CB 0.872 30.106 29.700 -0.778 0.000 1.060 183 E HN 0.444 nan 8.360 nan 0.000 0.402 184 Q N 1.099 120.854 119.800 -0.076 0.000 1.941 184 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 184 Q C 0.684 176.720 176.000 0.060 0.000 0.982 184 Q CA 1.115 56.911 55.803 -0.010 0.000 0.839 184 Q CB -0.296 28.441 28.738 -0.002 0.000 0.904 184 Q HN 0.148 nan 8.270 nan 0.000 0.427 185 R N 2.646 123.209 120.500 0.105 0.000 2.442 185 R HA 0.010 4.350 4.340 0.000 0.000 0.291 185 R C -0.155 176.336 176.300 0.319 0.000 1.069 185 R CA -0.129 56.060 56.100 0.148 0.000 1.022 185 R CB 0.247 30.610 30.300 0.104 0.000 0.976 185 R HN 0.251 nan 8.270 nan 0.000 0.443 186 E N 3.757 124.098 120.200 0.234 0.000 2.435 186 E HA -0.037 4.313 4.350 0.000 0.000 0.254 186 E C -0.697 175.798 176.600 -0.174 0.000 1.289 186 E CA -0.471 56.084 56.400 0.259 0.000 0.983 186 E CB 0.246 30.029 29.700 0.137 0.000 1.010 186 E HN 0.378 nan 8.360 nan 0.000 0.509 187 L N 1.934 122.802 121.223 -0.591 0.000 2.255 187 L HA 0.145 4.485 4.340 0.000 0.000 0.289 187 L C 0.095 176.702 176.870 -0.439 0.000 1.046 187 L CA -0.274 53.938 54.840 -1.047 0.000 0.816 187 L CB 0.712 41.888 42.059 -1.472 0.000 1.197 187 L HN 0.331 nan 8.230 nan 0.000 0.427 188 Q N 3.335 122.877 119.800 -0.431 0.000 2.500 188 Q HA 0.287 4.627 4.340 0.000 0.000 0.215 188 Q C -0.502 175.403 176.000 -0.158 0.000 1.062 188 Q CA -0.004 55.648 55.803 -0.251 0.000 0.996 188 Q CB 0.821 29.240 28.738 -0.531 0.000 1.239 188 Q HN 0.702 nan 8.270 nan 0.000 0.578 189 E N -1.826 118.381 120.200 0.013 0.000 2.363 189 E HA 0.590 4.940 4.350 0.000 0.000 0.281 189 E C -1.292 175.401 176.600 0.154 0.000 0.953 189 E CA -0.300 56.140 56.400 0.067 0.000 0.778 189 E CB 1.620 31.412 29.700 0.152 0.000 1.220 189 E HN 0.711 nan 8.360 nan 0.000 0.431 190 G N 0.844 109.712 108.800 0.114 0.000 2.321 190 G HA2 0.257 4.218 3.960 0.000 0.000 0.296 190 G HA3 0.257 4.218 3.960 0.000 0.000 0.296 190 G C -1.306 173.638 174.900 0.072 0.000 1.287 190 G CA -0.596 44.585 45.100 0.134 0.000 0.846 190 G HN 0.361 nan 8.290 nan 0.000 0.508 191 T N 0.731 115.333 114.554 0.080 0.000 2.767 191 T HA 0.482 4.832 4.350 0.000 0.000 0.288 191 T C -0.991 173.788 174.700 0.131 0.000 0.963 191 T CA 0.128 62.272 62.100 0.073 0.000 1.019 191 T CB 0.960 69.863 68.868 0.058 0.000 0.923 191 T HN 0.495 nan 8.240 nan 0.000 0.468 192 Y N 3.813 124.115 120.300 0.002 0.000 2.320 192 Y HA 0.599 5.149 4.550 0.000 0.000 0.334 192 Y C -0.494 175.432 175.900 0.044 0.000 1.055 192 Y CA -0.784 57.330 58.100 0.023 0.000 1.143 192 Y CB 0.929 39.382 38.460 -0.013 0.000 1.193 192 Y HN 0.435 nan 8.280 nan 0.000 0.477 193 V N 8.768 128.441 119.914 -0.402 0.000 2.459 193 V HA 0.451 4.571 4.120 0.000 0.000 0.295 193 V C -0.820 174.949 176.094 -0.542 0.000 1.029 193 V CA -0.825 61.295 62.300 -0.300 0.000 0.874 193 V CB 1.475 33.197 31.823 -0.168 0.000 0.985 193 V HN 0.926 nan 8.190 nan 0.000 0.438 194 M N 7.352 126.794 119.600 -0.263 0.000 2.336 194 M HA 0.616 5.096 4.480 0.000 0.000 0.342 194 M C -1.747 174.507 176.300 -0.077 0.000 1.128 194 M CA -0.495 54.719 55.300 -0.144 0.000 1.016 194 M CB 1.499 34.123 32.600 0.039 0.000 1.665 194 M HN 0.691 nan 8.290 nan 0.000 0.445 195 L N 2.611 123.824 121.223 -0.016 0.000 2.322 195 L HA 0.804 5.144 4.340 0.000 0.000 0.252 195 L C 0.763 177.686 176.870 0.087 0.000 1.055 195 L CA -0.635 54.217 54.840 0.020 0.000 0.849 195 L CB -0.121 41.935 42.059 -0.005 0.000 1.446 195 L HN 0.690 nan 8.230 nan 0.000 0.416 196 G N -1.053 107.797 108.800 0.084 0.000 2.404 196 G HA2 0.401 4.361 3.960 0.000 0.000 0.215 196 G HA3 0.401 4.361 3.960 0.000 0.000 0.215 196 G C 0.730 175.709 174.900 0.132 0.000 1.174 196 G CA 0.935 46.101 45.100 0.110 0.000 0.780 196 G HN 1.462 nan 8.290 nan 0.000 0.537 197 G N 0.019 108.831 108.800 0.019 0.000 2.660 197 G HA2 -0.110 3.850 3.960 0.000 0.000 0.215 197 G HA3 -0.110 3.850 3.960 0.000 0.000 0.215 197 G C -1.059 173.763 174.900 -0.130 0.000 1.345 197 G CA 0.221 45.252 45.100 -0.115 0.000 0.877 197 G HN 0.411 nan 8.290 nan 0.000 0.549 198 P HA 0.064 nan 4.420 nan 0.000 0.240 198 P C 0.651 177.574 177.300 -0.629 0.000 1.190 198 P CA 0.731 63.426 63.100 -0.675 0.000 0.781 198 P CB -0.253 31.033 31.700 -0.691 0.000 0.931 199 N N 0.619 119.088 118.700 -0.384 0.000 2.453 199 N HA -0.014 4.726 4.740 0.000 0.000 0.253 199 N C -0.457 174.854 175.510 -0.331 0.000 1.252 199 N CA -0.117 52.744 53.050 -0.315 0.000 0.917 199 N CB 0.469 38.875 38.487 -0.135 0.000 1.117 199 N HN -0.166 nan 8.380 nan 0.000 0.442 200 F N 0.269 120.176 119.950 -0.072 0.000 2.378 200 F HA 0.192 4.720 4.527 0.000 0.000 0.319 200 F C 1.114 176.893 175.800 -0.035 0.000 1.155 200 F CA -0.473 57.497 58.000 -0.050 0.000 1.157 200 F CB 0.328 39.307 39.000 -0.035 0.000 1.252 200 F HN 0.415 nan 8.300 nan 0.000 0.550 201 E N -0.155 120.158 120.200 0.189 0.000 2.422 201 E HA 0.189 4.539 4.350 0.000 0.000 0.260 201 E C 0.172 176.811 176.600 0.065 0.000 1.108 201 E CA -0.066 56.386 56.400 0.087 0.000 0.943 201 E CB 0.153 29.888 29.700 0.057 0.000 0.961 201 E HN 0.593 nan 8.360 nan 0.000 0.443 202 T N -2.482 112.097 114.554 0.041 0.000 2.897 202 T HA 0.256 4.606 4.350 0.000 0.000 0.278 202 T C 1.159 175.855 174.700 -0.008 0.000 0.981 202 T CA -0.786 61.337 62.100 0.037 0.000 0.973 202 T CB 0.724 69.628 68.868 0.061 0.000 1.092 202 T HN 0.100 nan 8.240 nan 0.000 0.543 203 V N 1.151 121.034 119.914 -0.052 0.000 2.358 203 V HA -0.061 4.059 4.120 0.000 0.000 0.246 203 V C 3.148 179.172 176.094 -0.116 0.000 1.047 203 V CA 2.168 64.346 62.300 -0.204 0.000 1.035 203 V CB -1.669 29.762 31.823 -0.653 0.000 0.658 203 V HN 1.061 nan 8.190 nan 0.000 0.452 204 A N -0.211 122.610 122.820 0.003 0.000 1.908 204 A HA -0.269 4.051 4.320 0.000 0.000 0.218 204 A C 2.172 179.767 177.584 0.018 0.000 1.181 204 A CA 2.068 54.133 52.037 0.047 0.000 0.627 204 A CB -0.503 18.558 19.000 0.102 0.000 0.818 204 A HN 0.630 nan 8.150 nan 0.000 0.445 205 E N -1.010 119.201 120.200 0.018 0.000 2.031 205 E HA -0.221 4.129 4.350 0.000 0.000 0.193 205 E C 2.161 178.759 176.600 -0.003 0.000 0.994 205 E CA 1.258 57.666 56.400 0.014 0.000 0.800 205 E CB -0.477 29.235 29.700 0.019 0.000 0.752 205 E HN 0.716 nan 8.360 nan 0.000 0.447 206 C N 1.314 120.603 119.300 -0.018 0.000 2.398 206 C HA -0.176 4.284 4.460 0.000 0.000 0.276 206 C C 2.622 177.589 174.990 -0.039 0.000 1.222 206 C CA 1.179 60.176 59.018 -0.033 0.000 1.746 206 C CB -0.829 26.879 27.740 -0.053 0.000 2.039 206 C HN 0.339 nan 8.230 nan 0.000 0.470 207 R N 0.132 120.606 120.500 -0.044 0.000 2.081 207 R HA -0.085 4.255 4.340 0.000 0.000 0.235 207 R C 2.372 178.662 176.300 -0.017 0.000 1.131 207 R CA 1.703 57.781 56.100 -0.037 0.000 0.960 207 R CB -0.620 29.660 30.300 -0.035 0.000 0.856 207 R HN 0.673 nan 8.270 nan 0.000 0.436 208 L N 1.088 122.308 121.223 -0.004 0.000 1.994 208 L HA -0.199 4.141 4.340 0.000 0.000 0.208 208 L C 2.077 178.950 176.870 0.006 0.000 1.071 208 L CA 1.516 56.361 54.840 0.009 0.000 0.745 208 L CB -0.196 41.875 42.059 0.020 0.000 0.892 208 L HN 0.185 nan 8.230 nan 0.000 0.431 209 L N -0.297 120.924 121.223 -0.003 0.000 2.046 209 L HA -0.226 4.114 4.340 0.000 0.000 0.208 209 L C 2.818 179.677 176.870 -0.019 0.000 1.077 209 L CA 1.307 56.142 54.840 -0.009 0.000 0.747 209 L CB -0.604 41.440 42.059 -0.025 0.000 0.896 209 L HN 0.302 nan 8.230 nan 0.000 0.432 210 R N 0.850 121.331 120.500 -0.031 0.000 2.081 210 R HA -0.133 4.207 4.340 0.000 0.000 0.235 210 R C 1.870 178.152 176.300 -0.029 0.000 1.131 210 R CA 1.551 57.624 56.100 -0.045 0.000 0.960 210 R CB -0.543 29.721 30.300 -0.060 0.000 0.856 210 R HN 0.296 nan 8.270 nan 0.000 0.436 211 N N 0.302 118.992 118.700 -0.016 0.000 2.520 211 N HA -0.065 4.675 4.740 0.000 0.000 0.185 211 N C 1.090 176.605 175.510 0.008 0.000 1.068 211 N CA 0.735 53.782 53.050 -0.005 0.000 0.911 211 N CB 0.033 38.520 38.487 -0.000 0.000 0.961 211 N HN 0.324 nan 8.380 nan 0.000 0.446 212 L N -0.833 120.399 121.223 0.015 0.000 2.554 212 L HA 0.135 4.475 4.340 0.000 0.000 0.226 212 L C 1.013 177.902 176.870 0.032 0.000 1.137 212 L CA 0.286 55.148 54.840 0.037 0.000 0.863 212 L CB -0.164 41.928 42.059 0.055 0.000 0.985 212 L HN 0.190 nan 8.230 nan 0.000 0.451 213 G N 0.219 109.025 108.800 0.009 0.000 2.131 213 G HA2 -0.161 3.799 3.960 0.000 0.000 0.201 213 G HA3 -0.161 3.799 3.960 0.000 0.000 0.201 213 G C 0.144 175.043 174.900 -0.002 0.000 1.000 213 G CA -0.072 45.030 45.100 0.004 0.000 0.680 213 G HN 0.437 nan 8.290 nan 0.000 0.514 214 A N -0.411 122.399 122.820 -0.016 0.000 2.303 214 A HA 0.736 5.056 4.320 0.000 0.000 0.317 214 A C 0.799 178.350 177.584 -0.056 0.000 1.149 214 A CA 0.154 52.178 52.037 -0.022 0.000 0.822 214 A CB 0.766 19.744 19.000 -0.037 0.000 1.131 214 A HN 0.121 nan 8.150 nan 0.000 0.493 215 D N 0.169 120.550 120.400 -0.032 0.000 2.423 215 D HA 0.358 4.998 4.640 0.000 0.000 0.212 215 D C 0.392 176.707 176.300 0.025 0.000 1.060 215 D CA 1.271 55.209 54.000 -0.104 0.000 0.872 215 D CB 0.792 41.584 40.800 -0.014 0.000 1.012 215 D HN 0.690 nan 8.370 nan 0.000 0.503 216 A N 0.549 123.423 122.820 0.090 0.000 2.594 216 A HA 0.556 4.876 4.320 0.000 0.000 0.295 216 A C -1.592 175.930 177.584 -0.103 0.000 1.071 216 A CA -0.572 51.535 52.037 0.116 0.000 0.685 216 A CB 2.301 21.483 19.000 0.302 0.000 1.285 216 A HN -0.068 nan 8.150 nan 0.000 0.405 217 V N 0.902 120.738 119.914 -0.131 0.000 2.709 217 V HA 0.943 5.063 4.120 0.000 0.000 0.308 217 V C 0.136 176.110 176.094 -0.200 0.000 1.062 217 V CA 0.718 62.836 62.300 -0.303 0.000 0.901 217 V CB 1.819 33.563 31.823 -0.132 0.000 1.003 217 V HN 1.978 nan 8.190 nan 0.000 0.425 218 G N 4.437 113.034 108.800 -0.338 0.000 2.827 218 G HA2 0.545 4.505 3.960 0.000 0.000 0.296 218 G HA3 0.545 4.505 3.960 0.000 0.000 0.296 218 G C -0.767 174.217 174.900 0.139 0.000 1.362 218 G CA -0.615 44.542 45.100 0.094 0.000 0.809 218 G HN 0.702 nan 8.290 nan 0.000 0.522 219 M N 1.212 120.991 119.600 0.298 0.000 2.692 219 M HA 0.345 4.825 4.480 0.000 0.000 0.372 219 M C 0.352 176.892 176.300 0.400 0.000 1.192 219 M CA -0.334 55.162 55.300 0.326 0.000 0.928 219 M CB 0.884 33.727 32.600 0.405 0.000 1.366 219 M HN 0.581 nan 8.290 nan 0.000 0.517 220 S N -2.546 113.379 115.700 0.374 0.000 2.929 220 S HA 0.666 5.136 4.470 0.000 0.000 0.311 220 S C 0.554 175.227 174.600 0.122 0.000 1.213 220 S CA 0.289 58.624 58.200 0.224 0.000 0.908 220 S CB 1.602 64.916 63.200 0.189 0.000 1.287 220 S HN 0.241 nan 8.310 nan 0.000 0.594 221 T N 0.269 114.798 114.554 -0.041 0.000 12.724 221 T HA -0.284 4.066 4.350 0.000 0.000 0.418 221 T C 1.424 176.042 174.700 -0.137 0.000 1.446 221 T CA 1.898 63.913 62.100 -0.141 0.000 2.382 221 T CB -2.298 66.371 68.868 -0.332 0.000 2.829 221 T HN 1.075 nan 8.240 nan 0.000 0.744 222 V N 3.710 123.549 119.914 -0.124 0.000 2.278 222 V HA -0.203 3.917 4.120 0.000 0.000 0.251 222 V C 0.176 176.068 176.094 -0.336 0.000 1.062 222 V CA 2.778 64.905 62.300 -0.288 0.000 1.038 222 V CB -1.672 29.903 31.823 -0.415 0.000 0.646 222 V HN 0.582 nan 8.190 nan 0.000 0.447 223 P HA -0.144 nan 4.420 nan 0.000 0.220 223 P C 1.328 178.479 177.300 -0.249 0.000 1.148 223 P CA 1.374 64.189 63.100 -0.475 0.000 0.803 223 P CB 0.096 31.286 31.700 -0.851 0.000 0.782 224 E N -0.161 119.928 120.200 -0.185 0.000 2.072 224 E HA -0.071 4.279 4.350 0.000 0.000 0.190 224 E C 2.164 178.699 176.600 -0.109 0.000 0.982 224 E CA 0.761 57.082 56.400 -0.133 0.000 0.803 224 E CB -0.545 29.084 29.700 -0.118 0.000 0.755 224 E HN 0.019 nan 8.360 nan 0.000 0.453 225 V N 1.259 121.111 119.914 -0.102 0.000 2.358 225 V HA -0.244 3.876 4.120 0.000 0.000 0.246 225 V C 2.191 178.239 176.094 -0.077 0.000 1.047 225 V CA 1.465 63.709 62.300 -0.094 0.000 1.035 225 V CB -0.347 31.443 31.823 -0.055 0.000 0.658 225 V HN 0.261 nan 8.190 nan 0.000 0.452 226 I N -0.495 120.036 120.570 -0.064 0.000 2.226 226 I HA -0.209 3.961 4.170 0.000 0.000 0.245 226 I C 2.355 178.452 176.117 -0.032 0.000 1.100 226 I CA 1.259 62.538 61.300 -0.034 0.000 1.374 226 I CB -0.303 37.656 38.000 -0.068 0.000 1.057 226 I HN 0.131 nan 8.210 nan 0.000 0.413 227 V N 0.763 120.634 119.914 -0.072 0.000 2.358 227 V HA -0.263 3.857 4.120 0.000 0.000 0.246 227 V C 2.658 178.726 176.094 -0.044 0.000 1.047 227 V CA 1.850 64.109 62.300 -0.068 0.000 1.035 227 V CB -0.878 30.873 31.823 -0.120 0.000 0.658 227 V HN 0.484 nan 8.190 nan 0.000 0.452 228 A N 0.007 122.790 122.820 -0.061 0.000 1.865 228 A HA -0.225 4.095 4.320 0.000 0.000 0.217 228 A C 2.342 179.911 177.584 -0.026 0.000 1.191 228 A CA 1.684 53.693 52.037 -0.046 0.000 0.623 228 A CB -0.491 18.481 19.000 -0.046 0.000 0.826 228 A HN 0.387 nan 8.150 nan 0.000 0.444 229 R N -0.832 119.652 120.500 -0.028 0.000 2.081 229 R HA -0.135 4.205 4.340 0.000 0.000 0.235 229 R C 2.157 178.475 176.300 0.029 0.000 1.131 229 R CA 1.575 57.666 56.100 -0.015 0.000 0.960 229 R CB -1.378 28.904 30.300 -0.030 0.000 0.856 229 R HN 0.865 nan 8.270 nan 0.000 0.436 230 H N 0.470 119.517 119.070 -0.039 0.000 2.353 230 H HA -0.152 4.404 4.556 0.000 0.000 0.298 230 H C 1.416 176.744 175.328 -0.001 0.000 1.103 230 H CA 2.070 58.106 56.048 -0.020 0.000 1.293 230 H CB 0.194 29.934 29.762 -0.035 0.000 1.372 230 H HN 0.366 nan 8.280 nan 0.000 0.501 231 C N -0.541 118.736 119.300 -0.039 0.000 2.625 231 C HA 0.540 5.000 4.460 0.000 0.000 0.285 231 C C 1.666 176.640 174.990 -0.026 0.000 1.279 231 C CA 0.256 59.244 59.018 -0.050 0.000 1.698 231 C CB -0.659 27.088 27.740 0.013 0.000 1.821 231 C HN 0.769 nan 8.230 nan 0.000 0.600 232 G N 0.493 109.273 108.800 -0.034 0.000 2.136 232 G HA2 -0.184 3.776 3.960 0.000 0.000 0.242 232 G HA3 -0.184 3.776 3.960 0.000 0.000 0.242 232 G C -0.323 174.574 174.900 -0.005 0.000 0.989 232 G CA 0.132 45.221 45.100 -0.019 0.000 0.682 232 G HN 0.486 nan 8.290 nan 0.000 0.522 233 L N 0.472 121.693 121.223 -0.003 0.000 2.439 233 L HA 0.467 4.807 4.340 0.000 0.000 0.269 233 L C 1.257 178.127 176.870 -0.001 0.000 1.179 233 L CA -0.485 54.359 54.840 0.007 0.000 0.828 233 L CB 0.883 42.951 42.059 0.014 0.000 1.106 233 L HN 0.377 nan 8.230 nan 0.000 0.467 234 R N 2.236 122.743 120.500 0.012 0.000 2.298 234 R HA 0.471 4.811 4.340 0.000 0.000 0.310 234 R C -1.393 174.926 176.300 0.033 0.000 1.068 234 R CA -0.399 55.712 56.100 0.019 0.000 0.957 234 R CB 0.635 30.953 30.300 0.030 0.000 1.003 234 R HN 0.434 nan 8.270 nan 0.000 0.454 235 V N 6.223 126.150 119.914 0.021 0.000 2.459 235 V HA 0.472 4.592 4.120 0.000 0.000 0.295 235 V C -0.780 175.422 176.094 0.179 0.000 1.029 235 V CA -0.625 61.695 62.300 0.033 0.000 0.874 235 V CB 1.333 33.073 31.823 -0.138 0.000 0.985 235 V HN 0.682 nan 8.190 nan 0.000 0.438 236 F N 3.156 123.156 119.950 0.084 0.000 2.569 236 F HA 0.894 5.421 4.527 -0.000 0.000 0.312 236 F C 0.055 175.948 175.800 0.155 0.000 1.109 236 F CA -0.327 57.762 58.000 0.149 0.000 0.919 236 F CB 2.087 41.141 39.000 0.090 0.000 1.211 236 F HN 0.652 nan 8.300 nan 0.000 0.446 237 G N 4.349 112.648 108.800 -0.835 0.000 2.704 237 G HA2 0.653 4.613 3.960 0.000 0.000 0.293 237 G HA3 0.653 4.613 3.960 0.000 0.000 0.293 237 G C -2.232 172.259 174.900 -0.680 0.000 1.421 237 G CA -0.732 43.970 45.100 -0.663 0.000 0.870 237 G HN 0.979 nan 8.290 nan 0.000 0.492 238 F N -0.722 118.931 119.950 -0.494 0.000 2.631 238 F HA 0.849 5.376 4.527 -0.000 0.000 0.308 238 F C -0.578 175.097 175.800 -0.208 0.000 1.097 238 F CA -1.174 56.625 58.000 -0.334 0.000 0.952 238 F CB 1.733 40.610 39.000 -0.205 0.000 1.307 238 F HN 0.436 nan 8.300 nan 0.000 0.450 239 S N 2.367 118.124 115.700 0.094 0.000 2.501 239 S HA 0.669 5.139 4.470 0.000 0.000 0.301 239 S C -1.262 173.447 174.600 0.183 0.000 1.096 239 S CA -0.666 57.578 58.200 0.073 0.000 1.063 239 S CB 1.730 64.992 63.200 0.102 0.000 1.042 239 S HN 0.809 nan 8.310 nan 0.000 0.494 240 L N 3.964 125.291 121.223 0.173 0.000 2.264 240 L HA 0.518 4.858 4.340 0.000 0.000 0.289 240 L C -0.811 176.109 176.870 0.083 0.000 1.044 240 L CA -0.350 54.570 54.840 0.135 0.000 0.807 240 L CB 0.298 42.454 42.059 0.162 0.000 1.192 240 L HN 0.467 nan 8.230 nan 0.000 0.425 241 I N 5.617 126.202 120.570 0.025 0.000 2.460 241 I HA 0.045 4.215 4.170 0.000 0.000 0.297 241 I C 1.503 177.654 176.117 0.057 0.000 1.139 241 I CA 0.343 61.674 61.300 0.052 0.000 1.340 241 I CB -0.206 37.805 38.000 0.017 0.000 1.444 241 I HN 0.845 nan 8.210 nan 0.000 0.557 242 T N 2.274 116.873 114.554 0.074 0.000 3.067 242 T HA 0.063 4.413 4.350 0.000 0.000 0.261 242 T C 0.647 175.363 174.700 0.026 0.000 1.110 242 T CA 0.056 62.188 62.100 0.053 0.000 1.113 242 T CB -0.025 68.884 68.868 0.068 0.000 0.917 242 T HN 0.659 nan 8.240 nan 0.000 0.499 243 N N -0.573 118.144 118.700 0.028 0.000 3.127 243 N HA 0.185 4.925 4.740 0.000 0.000 0.239 243 N C -2.105 173.413 175.510 0.013 0.000 1.407 243 N CA -0.853 52.193 53.050 -0.007 0.000 0.891 243 N CB 1.225 39.671 38.487 -0.068 0.000 1.447 243 N HN -0.150 nan 8.380 nan 0.000 0.507 244 K N 1.316 121.713 120.400 -0.004 0.000 2.263 244 K HA 0.251 4.571 4.320 0.000 0.000 0.272 244 K C 0.159 176.741 176.600 -0.030 0.000 1.033 244 K CA -0.594 55.697 56.287 0.005 0.000 0.884 244 K CB 1.696 34.201 32.500 0.008 0.000 1.107 244 K HN 0.544 nan 8.250 nan 0.000 0.460 245 V N 1.930 121.830 119.914 -0.024 0.000 2.673 245 V HA 0.080 4.200 4.120 0.000 0.000 0.303 245 V C 0.348 176.407 176.094 -0.057 0.000 1.046 245 V CA -0.479 61.795 62.300 -0.043 0.000 1.126 245 V CB -0.084 31.730 31.823 -0.016 0.000 0.934 245 V HN 0.468 nan 8.190 nan 0.000 0.487 246 I N 6.973 127.501 120.570 -0.071 0.000 2.581 246 I HA 0.125 4.295 4.170 0.000 0.000 0.285 246 I C 0.920 176.971 176.117 -0.111 0.000 1.129 246 I CA 0.615 61.865 61.300 -0.083 0.000 1.397 246 I CB 1.003 38.956 38.000 -0.079 0.000 1.399 246 I HN 0.917 nan 8.210 nan 0.000 0.537 247 M N 3.427 122.954 119.600 -0.121 0.000 2.673 247 M HA 0.448 4.928 4.480 0.000 0.000 0.334 247 M C -0.704 175.462 176.300 -0.223 0.000 1.211 247 M CA -0.697 54.508 55.300 -0.159 0.000 0.962 247 M CB -0.510 32.023 32.600 -0.111 0.000 1.343 247 M HN 0.474 nan 8.290 nan 0.000 0.511 248 D N -2.093 118.157 120.400 -0.251 0.000 2.736 248 D HA 0.269 4.909 4.640 0.000 0.000 0.223 248 D C -0.488 175.654 176.300 -0.263 0.000 1.231 248 D CA -0.769 53.067 54.000 -0.272 0.000 0.818 248 D CB 0.478 41.212 40.800 -0.109 0.000 1.587 248 D HN 0.115 nan 8.370 nan 0.000 0.463 249 Y N 0.097 120.395 120.300 -0.003 0.000 2.639 249 Y HA 0.019 4.569 4.550 0.000 0.000 0.297 249 Y C 1.624 177.523 175.900 -0.003 0.000 1.151 249 Y CA 0.348 58.447 58.100 -0.002 0.000 1.335 249 Y CB 0.139 38.599 38.460 -0.001 0.000 0.994 249 Y HN 0.426 nan 8.280 nan 0.000 0.548 250 E N -0.522 119.732 120.200 0.091 0.000 2.307 250 E HA 0.054 4.404 4.350 0.000 0.000 0.195 250 E C 0.584 177.201 176.600 0.027 0.000 0.975 250 E CA 0.150 56.585 56.400 0.059 0.000 0.878 250 E CB -0.054 29.673 29.700 0.046 0.000 0.845 250 E HN 0.057 nan 8.360 nan 0.000 0.488 251 S N 2.612 118.314 115.700 0.003 0.000 2.626 251 S HA -0.063 4.407 4.470 0.000 0.000 0.303 251 S C 1.013 175.610 174.600 -0.003 0.000 1.256 251 S CA 0.074 58.268 58.200 -0.011 0.000 1.069 251 S CB 0.429 63.609 63.200 -0.033 0.000 0.807 251 S HN 0.153 nan 8.310 nan 0.000 0.500 252 Q N 2.178 121.975 119.800 -0.004 0.000 2.435 252 Q HA 0.151 4.491 4.340 0.000 0.000 0.207 252 Q C 1.273 177.266 176.000 -0.012 0.000 0.956 252 Q CA 0.393 56.195 55.803 -0.002 0.000 0.917 252 Q CB -0.133 28.605 28.738 -0.001 0.000 0.997 252 Q HN 0.724 nan 8.270 nan 0.000 0.497 253 G N 1.105 109.891 108.800 -0.023 0.000 2.491 253 G HA2 0.257 4.217 3.960 0.000 0.000 0.238 253 G HA3 0.257 4.217 3.960 0.000 0.000 0.238 253 G C -0.565 174.307 174.900 -0.047 0.000 1.277 253 G CA -0.372 44.705 45.100 -0.038 0.000 0.851 253 G HN 0.043 nan 8.290 nan 0.000 0.573 254 K N 0.719 121.079 120.400 -0.067 0.000 2.588 254 K HA 0.480 4.800 4.320 0.000 0.000 0.250 254 K C -0.152 176.348 176.600 -0.166 0.000 0.972 254 K CA -0.663 55.574 56.287 -0.084 0.000 0.821 254 K CB 2.260 34.735 32.500 -0.041 0.000 1.249 254 K HN 0.716 nan 8.250 nan 0.000 0.442 255 A N 2.866 125.512 122.820 -0.291 0.000 2.498 255 A HA 0.226 4.546 4.320 0.000 0.000 0.239 255 A C -0.194 177.000 177.584 -0.649 0.000 1.068 255 A CA 0.200 51.858 52.037 -0.631 0.000 0.766 255 A CB -0.392 17.945 19.000 -1.105 0.000 1.003 255 A HN 0.931 nan 8.150 nan 0.000 0.497 256 N N -0.796 117.591 118.700 -0.522 0.000 2.446 256 N HA 0.286 5.026 4.740 0.000 0.000 0.272 256 N C -0.150 175.404 175.510 0.074 0.000 1.127 256 N CA -0.665 52.319 53.050 -0.111 0.000 0.896 256 N CB 0.803 39.279 38.487 -0.018 0.000 1.658 256 N HN 0.488 nan 8.380 nan 0.000 0.483 257 H N 0.557 119.742 119.070 0.193 0.000 2.456 257 H HA -0.003 4.553 4.556 0.000 0.000 0.296 257 H C 0.760 176.146 175.328 0.098 0.000 1.079 257 H CA 1.940 58.102 56.048 0.189 0.000 1.322 257 H CB 0.391 30.258 29.762 0.175 0.000 1.388 257 H HN 0.737 nan 8.280 nan 0.000 0.538 258 E N 0.342 120.577 120.200 0.057 0.000 2.031 258 E HA -0.141 4.209 4.350 0.000 0.000 0.193 258 E C 2.263 178.833 176.600 -0.050 0.000 0.994 258 E CA 1.443 57.833 56.400 -0.017 0.000 0.800 258 E CB -0.114 29.599 29.700 0.021 0.000 0.752 258 E HN 0.546 nan 8.360 nan 0.000 0.447 259 E N -0.275 119.904 120.200 -0.035 0.000 2.110 259 E HA -0.136 4.214 4.350 0.000 0.000 0.193 259 E C 1.940 178.513 176.600 -0.045 0.000 0.988 259 E CA 0.827 57.203 56.400 -0.041 0.000 0.804 259 E CB 0.066 29.737 29.700 -0.049 0.000 0.745 259 E HN 0.022 nan 8.360 nan 0.000 0.458 260 V N 0.780 120.664 119.914 -0.050 0.000 2.295 260 V HA -0.276 3.844 4.120 0.000 0.000 0.246 260 V C 2.208 178.260 176.094 -0.069 0.000 1.049 260 V CA 1.578 63.861 62.300 -0.027 0.000 1.024 260 V CB -0.405 31.453 31.823 0.057 0.000 0.648 260 V HN 0.326 nan 8.190 nan 0.000 0.447 261 L N -0.253 120.869 121.223 -0.169 0.000 2.093 261 L HA -0.170 4.170 4.340 0.000 0.000 0.208 261 L C 2.634 179.465 176.870 -0.065 0.000 1.085 261 L CA 1.604 56.358 54.840 -0.143 0.000 0.755 261 L CB -0.572 41.367 42.059 -0.199 0.000 0.904 261 L HN 0.377 nan 8.230 nan 0.000 0.435 262 E N 0.841 121.010 120.200 -0.053 0.000 2.051 262 E HA -0.200 4.150 4.350 0.000 0.000 0.192 262 E C 2.142 178.735 176.600 -0.011 0.000 0.991 262 E CA 1.648 58.033 56.400 -0.026 0.000 0.799 262 E CB -0.140 29.547 29.700 -0.022 0.000 0.748 262 E HN 0.342 nan 8.360 nan 0.000 0.449 263 A N 0.144 122.959 122.820 -0.008 0.000 1.933 263 A HA -0.044 4.276 4.320 0.000 0.000 0.218 263 A C 2.452 180.048 177.584 0.021 0.000 1.175 263 A CA 1.796 53.838 52.037 0.008 0.000 0.628 263 A CB -1.282 17.726 19.000 0.013 0.000 0.814 263 A HN 0.411 nan 8.150 nan 0.000 0.444 264 G N -0.341 108.469 108.800 0.016 0.000 2.418 264 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 264 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 264 G C 1.686 176.603 174.900 0.028 0.000 1.158 264 G CA 1.094 46.212 45.100 0.029 0.000 0.771 264 G HN 0.571 nan 8.290 nan 0.000 0.545 265 K N 0.166 120.573 120.400 0.012 0.000 2.057 265 K HA -0.070 4.250 4.320 0.000 0.000 0.206 265 K C 2.654 179.266 176.600 0.020 0.000 1.050 265 K CA 1.235 57.530 56.287 0.013 0.000 0.935 265 K CB -0.139 32.363 32.500 0.003 0.000 0.715 265 K HN 0.370 nan 8.250 nan 0.000 0.439 266 Q N -0.562 119.249 119.800 0.018 0.000 2.437 266 Q HA -0.026 4.314 4.340 0.000 0.000 0.210 266 Q C 1.357 177.376 176.000 0.031 0.000 0.972 266 Q CA 0.930 56.745 55.803 0.020 0.000 0.903 266 Q CB 0.287 29.034 28.738 0.015 0.000 0.967 266 Q HN 0.276 nan 8.270 nan 0.000 0.486 267 A N -0.111 122.736 122.820 0.044 0.000 2.456 267 A HA 0.452 4.772 4.320 0.000 0.000 0.237 267 A C 1.947 179.581 177.584 0.084 0.000 1.217 267 A CA 0.436 52.511 52.037 0.063 0.000 0.962 267 A CB 0.163 19.206 19.000 0.072 0.000 1.079 267 A HN 0.248 nan 8.150 nan 0.000 0.536 268 A N 0.030 122.894 122.820 0.074 0.000 2.076 268 A HA -0.142 4.178 4.320 0.000 0.000 0.220 268 A C 1.962 179.596 177.584 0.082 0.000 1.160 268 A CA 1.943 54.032 52.037 0.085 0.000 0.653 268 A CB -0.278 18.758 19.000 0.060 0.000 0.801 268 A HN 0.515 nan 8.150 nan 0.000 0.455 269 Q N -0.122 119.715 119.800 0.062 0.000 1.994 269 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 269 Q C 2.115 178.151 176.000 0.061 0.000 0.976 269 Q CA 1.813 57.646 55.803 0.049 0.000 0.828 269 Q CB -0.376 28.379 28.738 0.028 0.000 0.894 269 Q HN 0.726 nan 8.270 nan 0.000 0.432 270 K N 0.262 120.699 120.400 0.062 0.000 2.074 270 K HA -0.188 4.132 4.320 0.000 0.000 0.209 270 K C 1.776 178.466 176.600 0.150 0.000 1.048 270 K CA 1.164 57.492 56.287 0.069 0.000 0.926 270 K CB -0.154 32.392 32.500 0.077 0.000 0.713 270 K HN 0.087 nan 8.250 nan 0.000 0.444 271 L N 1.607 122.931 121.223 0.169 0.000 2.093 271 L HA -0.115 4.225 4.340 0.000 0.000 0.208 271 L C 2.496 179.499 176.870 0.222 0.000 1.085 271 L CA 1.641 56.623 54.840 0.237 0.000 0.755 271 L CB -0.479 41.741 42.059 0.268 0.000 0.904 271 L HN 0.343 nan 8.230 nan 0.000 0.435 272 E N -0.150 120.139 120.200 0.149 0.000 2.049 272 E HA -0.328 4.022 4.350 0.000 0.000 0.198 272 E C 2.056 178.714 176.600 0.097 0.000 1.007 272 E CA 1.898 58.362 56.400 0.107 0.000 0.809 272 E CB -0.076 29.667 29.700 0.071 0.000 0.749 272 E HN 0.723 nan 8.360 nan 0.000 0.450 273 Q N -0.353 119.506 119.800 0.099 0.000 2.083 273 Q HA -0.156 4.184 4.340 0.000 0.000 0.198 273 Q C 2.271 178.356 176.000 0.141 0.000 0.969 273 Q CA 1.284 57.138 55.803 0.085 0.000 0.838 273 Q CB -0.757 28.011 28.738 0.049 0.000 0.900 273 Q HN 0.397 nan 8.270 nan 0.000 0.436 274 F N 1.990 121.957 119.950 0.029 0.000 2.046 274 F HA -0.253 4.274 4.527 0.000 0.000 0.297 274 F C 2.059 177.886 175.800 0.045 0.000 1.123 274 F CA 1.454 59.484 58.000 0.051 0.000 1.199 274 F CB 0.028 39.086 39.000 0.097 0.000 0.972 274 F HN -0.092 nan 8.300 nan 0.000 0.474 275 V N -0.608 119.251 119.914 -0.091 0.000 2.407 275 V HA -0.302 3.818 4.120 0.000 0.000 0.248 275 V C 2.481 178.505 176.094 -0.115 0.000 1.055 275 V CA 1.964 64.172 62.300 -0.153 0.000 1.049 275 V CB -0.837 31.031 31.823 0.074 0.000 0.662 275 V HN 0.503 nan 8.190 nan 0.000 0.455 276 S N -0.426 115.250 115.700 -0.040 0.000 2.357 276 S HA -0.112 4.358 4.470 0.000 0.000 0.221 276 S C 1.914 176.486 174.600 -0.048 0.000 1.031 276 S CA 1.299 59.480 58.200 -0.031 0.000 0.982 276 S CB -0.259 62.941 63.200 0.000 0.000 0.853 276 S HN 0.377 nan 8.310 nan 0.000 0.458 277 L N 1.606 122.810 121.223 -0.031 0.000 2.079 277 L HA 0.050 4.390 4.340 0.000 0.000 0.210 277 L C 2.159 178.984 176.870 -0.075 0.000 1.081 277 L CA 1.455 56.281 54.840 -0.022 0.000 0.752 277 L CB -0.904 41.176 42.059 0.034 0.000 0.896 277 L HN 0.419 nan 8.230 nan 0.000 0.433 278 L N -1.090 120.029 121.223 -0.174 0.000 2.127 278 L HA -0.130 4.210 4.340 0.000 0.000 0.211 278 L C 1.594 178.346 176.870 -0.197 0.000 1.089 278 L CA 1.247 55.916 54.840 -0.284 0.000 0.757 278 L CB -0.408 41.308 42.059 -0.572 0.000 0.899 278 L HN 0.159 nan 8.230 nan 0.000 0.434 279 M N 0.000 119.517 119.600 -0.139 0.000 2.572 279 M HA 0.000 4.480 4.480 0.000 0.000 0.227 279 M CA 0.000 55.243 55.300 -0.094 0.000 0.988 279 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 279 M HN 0.000 nan 8.290 nan 0.000 0.411