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 1u60_1_D DATA FIRST_RESID 2 DATA SEQUENCE LDANKLQQAV DQAYTQFHSL NGGQNADYIP FLANVPGQLA AVAIVTCDGN DATA SEQUENCE VYSAGDSDYR FALESISKVC TLALALEDVG PQAVQDKIGA DPTGLPFNSV DATA SEQUENCE IALELHGGKP LSPLVNAGAI ATTSLINAEN VEQRWQRILH IQQQLAGEQV DATA SEQUENCE ALSDEVNQSE QTTNFHNRAI AWLLYSAGYL YCDAMEACDV YTRQCSTLLN DATA SEQUENCE TIELATLGAT LAAGGVNPLT HKRVLQADNV PYILAEMMME GLYGRSGDWA DATA SEQUENCE YRVGLPGKSG VGGGILAVVP GVMGIAAFSP PLDEDGNSVR GQKMVASVAK DATA SEQUENCE QLGYNVFKG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.891 176.870 0.034 0.000 1.165 2 L CA 0.000 54.874 54.840 0.056 0.000 0.813 2 L CB 0.000 42.104 42.059 0.076 0.000 0.961 3 D N 0.916 121.318 120.400 0.004 0.000 2.339 3 D HA 0.487 5.127 4.640 0.001 0.000 0.241 3 D C 0.941 177.201 176.300 -0.066 0.000 1.183 3 D CA 0.429 54.420 54.000 -0.015 0.000 0.859 3 D CB 1.905 42.692 40.800 -0.022 0.000 1.067 3 D HN 0.617 nan 8.370 nan 0.000 0.484 4 A N 4.531 127.337 122.820 -0.024 0.000 1.948 4 A HA -0.272 4.048 4.320 0.001 0.000 0.220 4 A C 1.972 179.478 177.584 -0.131 0.000 1.177 4 A CA 1.358 53.364 52.037 -0.052 0.000 0.636 4 A CB -0.371 18.729 19.000 0.166 0.000 0.815 4 A HN 0.665 nan 8.150 nan 0.000 0.449 5 N N -0.267 118.403 118.700 -0.050 0.000 2.188 5 N HA -0.103 4.637 4.740 0.001 0.000 0.184 5 N C 1.634 177.097 175.510 -0.078 0.000 1.018 5 N CA 1.458 54.483 53.050 -0.042 0.000 0.858 5 N CB -0.318 38.163 38.487 -0.010 0.000 0.989 5 N HN 0.570 nan 8.380 nan 0.000 0.426 6 K N 0.296 120.643 120.400 -0.089 0.000 2.097 6 K HA -0.033 4.287 4.320 0.001 0.000 0.206 6 K C 1.782 178.303 176.600 -0.131 0.000 1.049 6 K CA 0.713 56.948 56.287 -0.087 0.000 0.933 6 K CB -0.033 32.423 32.500 -0.072 0.000 0.717 6 K HN -0.024 nan 8.250 nan 0.000 0.442 7 L N 0.886 121.957 121.223 -0.253 0.000 2.056 7 L HA -0.158 4.182 4.340 0.001 0.000 0.207 7 L C 2.462 179.147 176.870 -0.309 0.000 1.078 7 L CA 1.661 56.282 54.840 -0.364 0.000 0.749 7 L CB -0.720 40.894 42.059 -0.741 0.000 0.901 7 L HN 0.128 nan 8.230 nan 0.000 0.433 8 Q N -0.482 119.128 119.800 -0.317 0.000 2.079 8 Q HA -0.196 4.145 4.340 0.001 0.000 0.200 8 Q C 2.247 178.249 176.000 0.002 0.000 0.974 8 Q CA 1.592 57.369 55.803 -0.043 0.000 0.840 8 Q CB -0.131 28.646 28.738 0.065 0.000 0.898 8 Q HN 0.507 nan 8.270 nan 0.000 0.430 9 Q N -0.668 119.118 119.800 -0.022 0.000 2.096 9 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 9 Q C 2.035 178.050 176.000 0.024 0.000 0.982 9 Q CA 1.485 57.292 55.803 0.006 0.000 0.850 9 Q CB -0.328 28.405 28.738 -0.009 0.000 0.901 9 Q HN 0.515 nan 8.270 nan 0.000 0.422 10 A N 0.273 123.097 122.820 0.008 0.000 1.865 10 A HA -0.176 4.144 4.320 0.001 0.000 0.217 10 A C 2.336 179.972 177.584 0.088 0.000 1.191 10 A CA 1.600 53.660 52.037 0.038 0.000 0.623 10 A CB -0.893 18.120 19.000 0.023 0.000 0.826 10 A HN 0.234 nan 8.150 nan 0.000 0.444 11 V N 0.620 120.590 119.914 0.092 0.000 2.295 11 V HA -0.252 3.868 4.120 0.001 0.000 0.246 11 V C 2.238 178.432 176.094 0.168 0.000 1.049 11 V CA 2.406 64.790 62.300 0.140 0.000 1.024 11 V CB -0.826 31.082 31.823 0.142 0.000 0.648 11 V HN 0.530 nan 8.190 nan 0.000 0.447 12 D N -0.566 119.913 120.400 0.131 0.000 2.104 12 D HA -0.221 4.420 4.640 0.001 0.000 0.194 12 D C 2.155 178.563 176.300 0.180 0.000 0.994 12 D CA 1.755 55.846 54.000 0.152 0.000 0.830 12 D CB -0.263 40.596 40.800 0.099 0.000 0.959 12 D HN 0.536 nan 8.370 nan 0.000 0.452 13 Q N 0.890 120.764 119.800 0.123 0.000 2.079 13 Q HA -0.060 4.281 4.340 0.001 0.000 0.200 13 Q C 1.937 178.007 176.000 0.117 0.000 0.974 13 Q CA 2.020 57.877 55.803 0.090 0.000 0.840 13 Q CB -0.369 28.401 28.738 0.053 0.000 0.898 13 Q HN 0.164 nan 8.270 nan 0.000 0.430 14 A N -0.307 122.624 122.820 0.185 0.000 1.883 14 A HA -0.215 4.106 4.320 0.001 0.000 0.217 14 A C 2.056 179.828 177.584 0.313 0.000 1.186 14 A CA 1.602 53.810 52.037 0.284 0.000 0.624 14 A CB -1.253 17.910 19.000 0.272 0.000 0.822 14 A HN 0.679 nan 8.150 nan 0.000 0.444 15 Y N 1.120 121.529 120.300 0.182 0.000 2.145 15 Y HA -0.191 4.360 4.550 0.001 0.000 0.286 15 Y C 2.707 178.733 175.900 0.210 0.000 1.145 15 Y CA 2.424 60.650 58.100 0.209 0.000 1.148 15 Y CB -0.742 37.821 38.460 0.171 0.000 0.981 15 Y HN 0.307 nan 8.280 nan 0.000 0.507 16 T N 0.320 114.971 114.554 0.161 0.000 2.708 16 T HA -0.286 4.065 4.350 0.001 0.000 0.266 16 T C 1.805 176.356 174.700 -0.249 0.000 1.037 16 T CA 1.799 63.898 62.100 -0.001 0.000 1.146 16 T CB -0.377 68.530 68.868 0.064 0.000 0.865 16 T HN 0.492 nan 8.240 nan 0.000 0.435 17 Q N -0.628 119.013 119.800 -0.264 0.000 2.167 17 Q HA -0.054 4.287 4.340 0.001 0.000 0.202 17 Q C 0.925 176.448 176.000 -0.794 0.000 0.970 17 Q CA 1.405 56.866 55.803 -0.570 0.000 0.855 17 Q CB 0.008 28.316 28.738 -0.717 0.000 0.911 17 Q HN 0.560 nan 8.270 nan 0.000 0.438 18 F N -2.069 117.763 119.950 -0.196 0.000 2.817 18 F HA 0.151 4.679 4.527 0.000 0.000 0.333 18 F C 1.383 177.035 175.800 -0.246 0.000 1.085 18 F CA 0.012 57.903 58.000 -0.182 0.000 1.170 18 F CB 0.099 39.056 39.000 -0.071 0.000 1.066 18 F HN 0.210 nan 8.300 nan 0.000 0.564 19 H N -0.627 118.313 119.070 -0.217 0.000 2.491 19 H HA -0.026 4.531 4.556 0.001 0.000 0.290 19 H C 1.701 176.898 175.328 -0.218 0.000 1.050 19 H CA 1.491 57.333 56.048 -0.344 0.000 1.309 19 H CB -0.671 28.465 29.762 -1.045 0.000 1.392 19 H HN 0.103 nan 8.280 nan 0.000 0.554 20 S N -0.105 115.364 115.700 -0.385 0.000 2.539 20 S HA 0.164 4.635 4.470 0.001 0.000 0.221 20 S C 0.474 175.001 174.600 -0.121 0.000 0.987 20 S CA -0.633 57.470 58.200 -0.161 0.000 0.929 20 S CB -0.404 62.643 63.200 -0.254 0.000 0.832 20 S HN 0.217 nan 8.310 nan 0.000 0.492 21 L N 3.962 125.128 121.223 -0.096 0.000 2.706 21 L HA 0.084 4.425 4.340 0.001 0.000 0.282 21 L C 0.141 176.998 176.870 -0.023 0.000 1.219 21 L CA 0.619 55.446 54.840 -0.023 0.000 0.935 21 L CB -0.346 41.764 42.059 0.084 0.000 1.204 21 L HN 0.332 nan 8.230 nan 0.000 0.491 22 N N 3.213 121.899 118.700 -0.023 0.000 2.483 22 N HA 0.675 5.415 4.740 0.001 0.000 0.269 22 N C -0.073 175.429 175.510 -0.014 0.000 1.209 22 N CA 0.202 53.238 53.050 -0.023 0.000 0.969 22 N CB 1.107 39.581 38.487 -0.023 0.000 1.173 22 N HN 0.806 nan 8.380 nan 0.000 0.475 23 G N -0.894 107.895 108.800 -0.018 0.000 2.348 23 G HA2 0.393 4.353 3.960 0.001 0.000 0.606 23 G HA3 0.393 4.353 3.960 0.001 0.000 0.606 23 G C -0.243 174.645 174.900 -0.021 0.000 1.466 23 G CA -0.316 44.776 45.100 -0.013 0.000 0.950 23 G HN 0.923 nan 8.290 nan 0.000 0.657 24 G N -0.107 108.684 108.800 -0.016 0.000 2.741 24 G HA2 0.373 4.334 3.960 0.001 0.000 0.222 24 G HA3 0.373 4.334 3.960 0.001 0.000 0.222 24 G C -0.372 174.515 174.900 -0.021 0.000 1.364 24 G CA 0.611 45.699 45.100 -0.019 0.000 0.866 24 G HN 1.718 nan 8.290 nan 0.000 0.555 25 Q N -0.551 119.236 119.800 -0.021 0.000 2.340 25 Q HA 0.464 4.805 4.340 0.001 0.000 0.276 25 Q C -0.806 175.182 176.000 -0.019 0.000 1.048 25 Q CA -1.218 54.574 55.803 -0.018 0.000 0.832 25 Q CB 1.565 30.300 28.738 -0.005 0.000 1.373 25 Q HN 0.572 nan 8.270 nan 0.000 0.409 26 N N 1.145 119.832 118.700 -0.022 0.000 2.407 26 N HA 0.182 4.922 4.740 0.001 0.000 0.250 26 N C -0.465 175.047 175.510 0.003 0.000 1.236 26 N CA 0.302 53.342 53.050 -0.016 0.000 0.879 26 N CB 0.502 38.977 38.487 -0.021 0.000 1.088 26 N HN 0.704 nan 8.380 nan 0.000 0.450 27 A N 1.460 124.291 122.820 0.018 0.000 2.540 27 A HA 0.085 4.405 4.320 0.001 0.000 0.239 27 A C 0.393 177.965 177.584 -0.021 0.000 1.061 27 A CA 0.111 52.175 52.037 0.046 0.000 0.758 27 A CB 0.013 19.066 19.000 0.089 0.000 0.991 27 A HN 0.821 nan 8.150 nan 0.000 0.502 28 D N -0.074 120.331 120.400 0.008 0.000 2.562 28 D HA -0.015 4.625 4.640 0.001 0.000 0.246 28 D C 0.332 176.624 176.300 -0.013 0.000 1.347 28 D CA 0.289 54.270 54.000 -0.031 0.000 0.800 28 D CB -1.099 39.707 40.800 0.011 0.000 1.111 28 D HN 0.634 nan 8.370 nan 0.000 0.508 29 Y N 1.379 121.701 120.300 0.036 0.000 2.509 29 Y HA 0.270 4.821 4.550 0.000 0.000 0.293 29 Y C 0.625 176.552 175.900 0.045 0.000 1.133 29 Y CA -0.524 57.600 58.100 0.040 0.000 1.283 29 Y CB -0.487 37.995 38.460 0.037 0.000 1.001 29 Y HN 0.096 nan 8.280 nan 0.000 0.555 30 I N -3.877 116.446 120.570 -0.411 0.000 2.828 30 I HA 0.489 4.660 4.170 0.001 0.000 0.302 30 I C -2.433 173.621 176.117 -0.105 0.000 1.101 30 I CA -3.025 58.168 61.300 -0.179 0.000 1.031 30 I CB 2.255 40.143 38.000 -0.187 0.000 1.231 30 I HN -0.413 nan 8.210 nan 0.000 0.427 31 P HA -0.120 nan 4.420 nan 0.000 0.217 31 P C 1.514 178.834 177.300 0.033 0.000 1.150 31 P CA 1.202 64.307 63.100 0.009 0.000 0.832 31 P CB -0.006 31.712 31.700 0.030 0.000 0.787 32 F N 0.438 120.348 119.950 -0.067 0.000 2.065 32 F HA -0.221 4.306 4.527 0.000 0.000 0.298 32 F C 2.001 177.780 175.800 -0.036 0.000 1.112 32 F CA 1.676 59.652 58.000 -0.040 0.000 1.212 32 F CB -0.888 38.086 39.000 -0.044 0.000 0.975 32 F HN -0.250 nan 8.300 nan 0.000 0.476 33 L N -0.460 120.863 121.223 0.167 0.000 2.093 33 L HA -0.140 4.200 4.340 0.001 0.000 0.208 33 L C 2.754 179.610 176.870 -0.024 0.000 1.085 33 L CA 0.995 55.879 54.840 0.073 0.000 0.755 33 L CB -1.127 40.903 42.059 -0.048 0.000 0.904 33 L HN 0.236 nan 8.230 nan 0.000 0.435 34 A N 0.188 122.976 122.820 -0.054 0.000 1.972 34 A HA -0.179 4.142 4.320 0.001 0.000 0.219 34 A C 1.839 179.392 177.584 -0.053 0.000 1.169 34 A CA 1.729 53.738 52.037 -0.046 0.000 0.635 34 A CB -0.429 18.549 19.000 -0.037 0.000 0.810 34 A HN 0.439 nan 8.150 nan 0.000 0.446 35 N N -0.303 118.347 118.700 -0.082 0.000 2.398 35 N HA 0.086 4.826 4.740 0.001 0.000 0.188 35 N C -0.019 175.421 175.510 -0.117 0.000 1.122 35 N CA 0.135 53.126 53.050 -0.099 0.000 0.866 35 N CB 0.101 38.517 38.487 -0.117 0.000 0.970 35 N HN 0.215 nan 8.380 nan 0.000 0.462 36 V N 3.382 123.228 119.914 -0.114 0.000 2.529 36 V HA 0.090 4.211 4.120 0.001 0.000 0.292 36 V C -1.946 174.114 176.094 -0.056 0.000 1.028 36 V CA -1.221 61.041 62.300 -0.062 0.000 1.074 36 V CB 0.498 32.350 31.823 0.048 0.000 0.958 36 V HN 0.001 nan 8.190 nan 0.000 0.481 37 P HA 0.038 nan 4.420 nan 0.000 0.260 37 P C 1.025 178.253 177.300 -0.120 0.000 1.185 37 P CA 0.465 63.511 63.100 -0.089 0.000 0.763 37 P CB 0.589 32.232 31.700 -0.095 0.000 0.776 38 G N 3.422 112.162 108.800 -0.100 0.000 2.534 38 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 38 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 38 G C 1.127 175.941 174.900 -0.143 0.000 1.128 38 G CA 0.120 45.149 45.100 -0.118 0.000 0.784 38 G HN 0.582 nan 8.290 nan 0.000 0.542 39 Q N 0.421 120.150 119.800 -0.119 0.000 2.432 39 Q HA 0.123 4.463 4.340 0.001 0.000 0.205 39 Q C 0.911 176.829 176.000 -0.136 0.000 0.945 39 Q CA -0.078 55.666 55.803 -0.098 0.000 0.924 39 Q CB -0.481 28.224 28.738 -0.055 0.000 1.016 39 Q HN 0.361 nan 8.270 nan 0.000 0.503 40 L N 1.830 122.925 121.223 -0.213 0.000 2.490 40 L HA 0.302 4.642 4.340 0.001 0.000 0.274 40 L C 0.077 176.741 176.870 -0.343 0.000 1.201 40 L CA 0.338 55.030 54.840 -0.247 0.000 0.869 40 L CB 0.563 42.425 42.059 -0.327 0.000 1.123 40 L HN 0.241 nan 8.230 nan 0.000 0.484 41 A N 2.981 125.717 122.820 -0.140 0.000 2.532 41 A HA 0.856 5.176 4.320 0.001 0.000 0.296 41 A C -1.143 176.569 177.584 0.214 0.000 1.058 41 A CA -0.030 51.970 52.037 -0.062 0.000 0.729 41 A CB 1.614 20.628 19.000 0.023 0.000 1.285 41 A HN 0.824 nan 8.150 nan 0.000 0.396 42 A N 0.549 123.513 122.820 0.241 0.000 2.606 42 A HA 0.926 5.246 4.320 0.001 0.000 0.293 42 A C -1.437 176.310 177.584 0.272 0.000 1.082 42 A CA -0.259 51.951 52.037 0.288 0.000 0.685 42 A CB 1.539 20.733 19.000 0.324 0.000 1.284 42 A HN 2.318 nan 8.150 nan 0.000 0.408 43 V N -0.029 120.026 119.914 0.235 0.000 2.851 43 V HA 0.888 5.009 4.120 0.001 0.000 0.307 43 V C -0.692 175.506 176.094 0.174 0.000 1.129 43 V CA 0.397 62.825 62.300 0.214 0.000 0.932 43 V CB 1.698 33.663 31.823 0.236 0.000 1.024 43 V HN 2.386 nan 8.190 nan 0.000 0.426 44 A N 6.216 129.138 122.820 0.170 0.000 2.572 44 A HA 0.921 5.241 4.320 0.001 0.000 0.295 44 A C -1.532 176.146 177.584 0.157 0.000 1.072 44 A CA -0.609 51.520 52.037 0.153 0.000 0.691 44 A CB 1.796 20.872 19.000 0.127 0.000 1.291 44 A HN 0.867 nan 8.150 nan 0.000 0.404 45 I N 1.117 121.795 120.570 0.180 0.000 2.465 45 I HA 0.518 4.688 4.170 0.001 0.000 0.291 45 I C -0.998 175.217 176.117 0.163 0.000 1.014 45 I CA -0.933 60.478 61.300 0.186 0.000 1.093 45 I CB 2.150 40.299 38.000 0.248 0.000 1.267 45 I HN 0.332 nan 8.210 nan 0.000 0.431 46 V N 4.442 124.420 119.914 0.105 0.000 2.444 46 V HA 0.389 4.509 4.120 0.001 0.000 0.294 46 V C 0.267 176.398 176.094 0.062 0.000 1.022 46 V CA -0.595 61.742 62.300 0.062 0.000 0.850 46 V CB 1.915 33.747 31.823 0.015 0.000 0.992 46 V HN 0.866 nan 8.190 nan 0.000 0.426 47 T N 0.452 115.053 114.554 0.078 0.000 2.881 47 T HA 0.169 4.519 4.350 0.001 0.000 0.278 47 T C 1.250 175.969 174.700 0.030 0.000 0.982 47 T CA -0.379 61.762 62.100 0.069 0.000 0.989 47 T CB 1.231 70.170 68.868 0.119 0.000 1.058 47 T HN 0.582 nan 8.240 nan 0.000 0.529 48 C N 0.480 119.790 119.300 0.017 0.000 2.419 48 C HA -0.011 4.450 4.460 0.001 0.000 0.283 48 C C 1.942 176.951 174.990 0.033 0.000 1.373 48 C CA 0.475 59.499 59.018 0.011 0.000 1.781 48 C CB -1.344 26.395 27.740 -0.002 0.000 1.886 48 C HN 0.846 nan 8.230 nan 0.000 0.520 49 D N -0.323 120.107 120.400 0.049 0.000 2.340 49 D HA 0.187 4.827 4.640 0.001 0.000 0.220 49 D C 1.689 178.036 176.300 0.079 0.000 1.039 49 D CA 1.064 55.106 54.000 0.070 0.000 0.866 49 D CB -0.189 40.651 40.800 0.068 0.000 0.913 49 D HN 0.529 nan 8.370 nan 0.000 0.523 50 G N 0.930 109.754 108.800 0.040 0.000 2.132 50 G HA2 -0.247 3.713 3.960 0.001 0.000 0.228 50 G HA3 -0.247 3.713 3.960 0.001 0.000 0.228 50 G C 0.074 174.959 174.900 -0.025 0.000 1.000 50 G CA -0.471 44.628 45.100 -0.002 0.000 0.693 50 G HN 0.195 nan 8.290 nan 0.000 0.515 51 N N -0.338 118.353 118.700 -0.017 0.000 2.473 51 N HA 0.594 5.334 4.740 0.001 0.000 0.291 51 N C -0.188 175.177 175.510 -0.243 0.000 1.083 51 N CA -0.149 52.824 53.050 -0.130 0.000 0.951 51 N CB 2.149 40.621 38.487 -0.025 0.000 1.164 51 N HN 0.108 nan 8.380 nan 0.000 0.480 52 V N 2.732 122.355 119.914 -0.485 0.000 2.540 52 V HA 0.449 4.569 4.120 0.001 0.000 0.302 52 V C -1.270 174.428 176.094 -0.661 0.000 1.035 52 V CA -0.655 61.427 62.300 -0.363 0.000 0.873 52 V CB 0.951 32.659 31.823 -0.191 0.000 0.992 52 V HN 0.502 nan 8.190 nan 0.000 0.428 53 Y N 2.317 122.636 120.300 0.031 0.000 2.373 53 Y HA 0.716 5.266 4.550 0.000 0.000 0.336 53 Y C 0.272 176.195 175.900 0.038 0.000 0.979 53 Y CA -0.552 57.568 58.100 0.033 0.000 1.080 53 Y CB 2.401 40.887 38.460 0.043 0.000 1.190 53 Y HN 0.723 nan 8.280 nan 0.000 0.446 54 S N 1.400 117.184 115.700 0.139 0.000 2.638 54 S HA 1.005 5.476 4.470 0.001 0.000 0.274 54 S C -1.257 173.361 174.600 0.030 0.000 1.157 54 S CA -0.672 57.583 58.200 0.090 0.000 0.826 54 S CB 2.176 65.412 63.200 0.059 0.000 1.139 54 S HN 1.094 nan 8.310 nan 0.000 0.474 55 A N 0.043 122.849 122.820 -0.024 0.000 2.539 55 A HA 0.996 5.316 4.320 0.001 0.000 0.296 55 A C 0.543 177.891 177.584 -0.394 0.000 1.073 55 A CA -0.094 51.801 52.037 -0.237 0.000 0.700 55 A CB 0.583 19.456 19.000 -0.213 0.000 1.296 55 A HN 2.772 nan 8.150 nan 0.000 0.405 56 G N 0.477 108.823 108.800 -0.756 0.000 2.584 56 G HA2 -0.148 3.812 3.960 0.001 0.000 0.229 56 G HA3 -0.148 3.812 3.960 0.001 0.000 0.229 56 G C -0.374 174.463 174.900 -0.105 0.000 1.320 56 G CA 0.089 44.877 45.100 -0.520 0.000 0.891 56 G HN 0.907 nan 8.290 nan 0.000 0.573 57 D N 1.714 122.152 120.400 0.064 0.000 3.032 57 D HA 0.222 4.863 4.640 0.001 0.000 0.241 57 D C 2.022 178.462 176.300 0.234 0.000 1.196 57 D CA 0.827 54.918 54.000 0.152 0.000 0.927 57 D CB -0.155 40.753 40.800 0.180 0.000 1.129 57 D HN 0.610 nan 8.370 nan 0.000 0.458 58 S N -0.801 114.989 115.700 0.149 0.000 2.515 58 S HA -0.153 4.317 4.470 0.001 0.000 0.231 58 S C 1.368 176.051 174.600 0.137 0.000 0.987 58 S CA 0.337 58.634 58.200 0.161 0.000 0.936 58 S CB 0.229 63.487 63.200 0.097 0.000 0.766 58 S HN 0.111 nan 8.310 nan 0.000 0.528 59 D N -0.138 120.336 120.400 0.123 0.000 2.350 59 D HA 0.095 4.735 4.640 0.001 0.000 0.213 59 D C -0.040 176.313 176.300 0.087 0.000 1.031 59 D CA -0.342 53.704 54.000 0.076 0.000 0.861 59 D CB -0.043 40.787 40.800 0.051 0.000 0.926 59 D HN 0.526 nan 8.370 nan 0.000 0.520 60 Y N 1.602 121.935 120.300 0.056 0.000 2.465 60 Y HA 0.224 4.775 4.550 0.001 0.000 0.331 60 Y C -0.103 175.780 175.900 -0.029 0.000 1.102 60 Y CA -0.291 57.842 58.100 0.055 0.000 1.358 60 Y CB 0.334 38.890 38.460 0.159 0.000 1.213 60 Y HN -0.241 nan 8.280 nan 0.000 0.525 61 R N 7.638 127.829 120.500 -0.516 0.000 2.202 61 R HA 0.286 4.627 4.340 0.001 0.000 0.334 61 R C -1.227 174.857 176.300 -0.360 0.000 1.036 61 R CA -0.420 55.419 56.100 -0.436 0.000 0.878 61 R CB 0.320 30.414 30.300 -0.344 0.000 1.067 61 R HN 0.600 nan 8.270 nan 0.000 0.457 62 F N 0.045 119.849 119.950 -0.243 0.000 2.575 62 F HA 0.743 5.271 4.527 0.001 0.000 0.330 62 F C -0.114 175.668 175.800 -0.029 0.000 1.056 62 F CA -1.841 56.112 58.000 -0.079 0.000 0.964 62 F CB 0.831 39.641 39.000 -0.317 0.000 1.258 62 F HN 0.385 nan 8.300 nan 0.000 0.484 63 A N 2.426 125.404 122.820 0.263 0.000 2.491 63 A HA 0.286 4.606 4.320 0.001 0.000 0.261 63 A C 1.018 178.687 177.584 0.141 0.000 1.101 63 A CA -0.373 51.723 52.037 0.099 0.000 0.772 63 A CB -0.044 19.018 19.000 0.105 0.000 1.043 63 A HN 1.046 nan 8.150 nan 0.000 0.501 64 L N 2.403 123.617 121.223 -0.014 0.000 2.046 64 L HA -0.118 4.222 4.340 0.001 0.000 0.208 64 L C 1.477 178.399 176.870 0.087 0.000 1.077 64 L CA 2.237 57.089 54.840 0.021 0.000 0.747 64 L CB -0.621 41.411 42.059 -0.045 0.000 0.896 64 L HN 0.922 nan 8.230 nan 0.000 0.432 65 E N -0.602 119.625 120.200 0.045 0.000 3.374 65 E HA -0.396 3.954 4.350 0.001 0.000 0.375 65 E C 1.462 178.093 176.600 0.052 0.000 1.535 65 E CA 1.805 58.233 56.400 0.045 0.000 1.664 65 E CB -1.701 28.061 29.700 0.103 0.000 1.707 65 E HN 0.526 nan 8.360 nan 0.000 0.469 66 S N 0.550 116.318 115.700 0.114 0.000 2.555 66 S HA 0.022 4.492 4.470 0.001 0.000 0.230 66 S C 2.063 176.755 174.600 0.153 0.000 0.978 66 S CA 1.101 59.410 58.200 0.181 0.000 0.934 66 S CB -0.376 62.995 63.200 0.285 0.000 0.766 66 S HN 0.407 nan 8.310 nan 0.000 0.533 67 I N 3.039 123.678 120.570 0.114 0.000 2.454 67 I HA -0.188 3.982 4.170 0.001 0.000 0.254 67 I C 2.822 178.980 176.117 0.067 0.000 1.156 67 I CA 1.167 62.518 61.300 0.084 0.000 1.433 67 I CB -0.695 37.358 38.000 0.089 0.000 1.082 67 I HN 0.525 nan 8.210 nan 0.000 0.432 68 S N 1.220 116.956 115.700 0.060 0.000 2.423 68 S HA -0.264 4.206 4.470 0.001 0.000 0.238 68 S C 1.845 176.499 174.600 0.089 0.000 1.028 68 S CA 1.220 59.450 58.200 0.049 0.000 1.000 68 S CB -0.507 62.698 63.200 0.009 0.000 0.797 68 S HN 0.472 nan 8.310 nan 0.000 0.487 69 K N 0.697 121.179 120.400 0.136 0.000 2.152 69 K HA -0.031 4.289 4.320 0.001 0.000 0.206 69 K C 2.036 178.695 176.600 0.099 0.000 1.048 69 K CA 1.420 57.806 56.287 0.165 0.000 0.933 69 K CB -0.541 32.071 32.500 0.186 0.000 0.721 69 K HN 0.331 nan 8.250 nan 0.000 0.447 70 V N 0.948 120.902 119.914 0.066 0.000 2.358 70 V HA -0.295 3.826 4.120 0.001 0.000 0.246 70 V C 2.395 178.511 176.094 0.036 0.000 1.047 70 V CA 1.591 63.916 62.300 0.042 0.000 1.035 70 V CB -0.487 31.351 31.823 0.024 0.000 0.658 70 V HN 0.439 nan 8.190 nan 0.000 0.452 71 C N -0.425 118.894 119.300 0.033 0.000 2.446 71 C HA -0.126 4.334 4.460 0.001 0.000 0.277 71 C C 2.958 177.965 174.990 0.028 0.000 1.275 71 C CA 1.453 60.481 59.018 0.016 0.000 1.727 71 C CB -1.313 26.427 27.740 0.001 0.000 2.010 71 C HN 0.582 nan 8.230 nan 0.000 0.486 72 T N 1.492 116.081 114.554 0.058 0.000 2.821 72 T HA -0.122 4.229 4.350 0.001 0.000 0.267 72 T C 1.716 176.453 174.700 0.062 0.000 1.046 72 T CA 1.111 63.255 62.100 0.073 0.000 1.139 72 T CB -0.355 68.586 68.868 0.122 0.000 0.871 72 T HN 0.415 nan 8.240 nan 0.000 0.454 73 L N 1.772 123.032 121.223 0.061 0.000 2.042 73 L HA 0.029 4.369 4.340 0.001 0.000 0.210 73 L C 2.579 179.468 176.870 0.032 0.000 1.076 73 L CA 1.967 56.836 54.840 0.047 0.000 0.749 73 L CB -1.099 40.989 42.059 0.049 0.000 0.893 73 L HN 0.209 nan 8.230 nan 0.000 0.432 74 A N -0.491 122.346 122.820 0.028 0.000 1.908 74 A HA -0.217 4.104 4.320 0.001 0.000 0.218 74 A C 2.395 179.985 177.584 0.010 0.000 1.181 74 A CA 2.095 54.144 52.037 0.019 0.000 0.627 74 A CB -1.016 17.990 19.000 0.009 0.000 0.818 74 A HN 0.544 nan 8.150 nan 0.000 0.445 75 L N -0.921 120.308 121.223 0.010 0.000 2.056 75 L HA -0.135 4.205 4.340 0.001 0.000 0.207 75 L C 2.880 179.754 176.870 0.006 0.000 1.078 75 L CA 1.430 56.273 54.840 0.006 0.000 0.749 75 L CB -0.531 41.535 42.059 0.011 0.000 0.901 75 L HN 0.438 nan 8.230 nan 0.000 0.433 76 A N 0.144 122.970 122.820 0.012 0.000 1.908 76 A HA -0.222 4.098 4.320 0.001 0.000 0.218 76 A C 2.148 179.718 177.584 -0.024 0.000 1.181 76 A CA 1.583 53.620 52.037 -0.001 0.000 0.627 76 A CB -0.726 18.280 19.000 0.009 0.000 0.818 76 A HN 0.481 nan 8.150 nan 0.000 0.445 77 L N -0.562 120.647 121.223 -0.023 0.000 2.046 77 L HA -0.184 4.157 4.340 0.001 0.000 0.208 77 L C 2.664 179.513 176.870 -0.034 0.000 1.077 77 L CA 1.292 56.105 54.840 -0.045 0.000 0.747 77 L CB -0.537 41.507 42.059 -0.026 0.000 0.896 77 L HN 0.350 nan 8.230 nan 0.000 0.432 78 E N 0.093 120.284 120.200 -0.014 0.000 2.077 78 E HA -0.211 4.140 4.350 0.001 0.000 0.193 78 E C 1.777 178.367 176.600 -0.017 0.000 0.989 78 E CA 1.292 57.685 56.400 -0.010 0.000 0.800 78 E CB -0.266 29.432 29.700 -0.004 0.000 0.746 78 E HN 0.493 nan 8.360 nan 0.000 0.452 79 D N -0.169 120.220 120.400 -0.018 0.000 2.103 79 D HA -0.107 4.534 4.640 0.001 0.000 0.199 79 D C 1.990 178.269 176.300 -0.035 0.000 0.978 79 D CA 1.666 55.654 54.000 -0.020 0.000 0.829 79 D CB 0.204 40.995 40.800 -0.014 0.000 0.981 79 D HN 0.244 nan 8.370 nan 0.000 0.464 80 V N -4.211 115.673 119.914 -0.050 0.000 3.548 80 V HA 0.567 4.688 4.120 0.001 0.000 0.279 80 V C 0.842 176.887 176.094 -0.082 0.000 1.446 80 V CA 0.581 62.840 62.300 -0.069 0.000 1.023 80 V CB 0.190 31.959 31.823 -0.089 0.000 0.820 80 V HN 0.224 nan 8.190 nan 0.000 0.438 81 G N 1.559 110.306 108.800 -0.088 0.000 2.781 81 G HA2 -0.106 3.854 3.960 0.001 0.000 0.683 81 G HA3 -0.106 3.854 3.960 0.001 0.000 0.683 81 G C -1.427 173.358 174.900 -0.191 0.000 1.390 81 G CA -0.096 44.932 45.100 -0.120 0.000 0.850 81 G HN 0.312 nan 8.290 nan 0.000 0.557 82 P HA -0.088 nan 4.420 nan 0.000 0.217 82 P C 1.576 178.690 177.300 -0.310 0.000 1.151 82 P CA 1.654 64.446 63.100 -0.513 0.000 0.828 82 P CB 0.147 31.118 31.700 -1.215 0.000 0.788 83 Q N 0.817 120.495 119.800 -0.203 0.000 2.084 83 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 83 Q C 2.241 178.180 176.000 -0.101 0.000 0.978 83 Q CA 2.221 57.954 55.803 -0.117 0.000 0.844 83 Q CB -1.349 27.344 28.738 -0.075 0.000 0.898 83 Q HN 0.152 nan 8.270 nan 0.000 0.426 84 A N -0.747 122.005 122.820 -0.113 0.000 1.902 84 A HA -0.123 4.197 4.320 0.001 0.000 0.217 84 A C 2.273 179.789 177.584 -0.113 0.000 1.181 84 A CA 1.615 53.583 52.037 -0.115 0.000 0.623 84 A CB -0.788 18.136 19.000 -0.127 0.000 0.818 84 A HN 0.275 nan 8.150 nan 0.000 0.443 85 V N -0.130 119.716 119.914 -0.114 0.000 2.358 85 V HA -0.295 3.825 4.120 0.001 0.000 0.246 85 V C 2.696 178.762 176.094 -0.047 0.000 1.047 85 V CA 2.274 64.527 62.300 -0.080 0.000 1.035 85 V CB -0.736 31.036 31.823 -0.085 0.000 0.658 85 V HN 0.763 nan 8.190 nan 0.000 0.452 86 Q N -0.387 119.377 119.800 -0.060 0.000 2.079 86 Q HA -0.231 4.109 4.340 0.001 0.000 0.200 86 Q C 1.945 177.948 176.000 0.006 0.000 0.974 86 Q CA 1.925 57.715 55.803 -0.023 0.000 0.840 86 Q CB -0.048 28.674 28.738 -0.026 0.000 0.898 86 Q HN 0.626 nan 8.270 nan 0.000 0.430 87 D N 0.116 120.515 120.400 -0.002 0.000 2.117 87 D HA -0.118 4.523 4.640 0.001 0.000 0.198 87 D C 1.605 177.963 176.300 0.096 0.000 0.982 87 D CA 1.086 55.105 54.000 0.033 0.000 0.828 87 D CB 0.072 40.870 40.800 -0.002 0.000 0.967 87 D HN 0.179 nan 8.370 nan 0.000 0.464 88 K N -0.323 120.108 120.400 0.052 0.000 2.323 88 K HA 0.174 4.494 4.320 0.001 0.000 0.197 88 K C 1.813 178.594 176.600 0.302 0.000 1.043 88 K CA 0.262 56.629 56.287 0.132 0.000 0.997 88 K CB 1.092 33.449 32.500 -0.238 0.000 0.807 88 K HN 0.243 nan 8.250 nan 0.000 0.497 89 I N -1.148 119.513 120.570 0.151 0.000 3.650 89 I HA 0.155 4.325 4.170 0.001 0.000 0.261 89 I C 0.674 176.812 176.117 0.036 0.000 1.154 89 I CA 0.318 61.689 61.300 0.119 0.000 1.418 89 I CB 0.914 38.964 38.000 0.084 0.000 1.539 89 I HN 0.142 nan 8.210 nan 0.000 0.449 90 G N 0.634 109.446 108.800 0.021 0.000 2.381 90 G HA2 0.299 4.259 3.960 0.001 0.000 0.672 90 G HA3 0.299 4.259 3.960 0.001 0.000 0.672 90 G C -0.575 174.323 174.900 -0.003 0.000 1.324 90 G CA -0.246 44.851 45.100 -0.006 0.000 0.975 90 G HN 0.465 nan 8.290 nan 0.000 0.593 91 A N -0.291 122.527 122.820 -0.004 0.000 2.635 91 A HA 0.587 4.908 4.320 0.001 0.000 0.279 91 A C 0.003 177.590 177.584 0.004 0.000 1.122 91 A CA 0.474 52.520 52.037 0.015 0.000 0.965 91 A CB 0.423 19.448 19.000 0.042 0.000 1.221 91 A HN 0.529 nan 8.150 nan 0.000 0.566 92 D N 1.636 122.019 120.400 -0.028 0.000 2.252 92 D HA 0.431 5.072 4.640 0.001 0.000 0.245 92 D C -2.838 173.437 176.300 -0.042 0.000 1.009 92 D CA -1.261 52.717 54.000 -0.036 0.000 0.870 92 D CB 1.973 42.733 40.800 -0.067 0.000 1.251 92 D HN 0.080 nan 8.370 nan 0.000 0.460 93 P HA 0.057 nan 4.420 nan 0.000 0.274 93 P C 0.690 177.981 177.300 -0.015 0.000 1.231 93 P CA -0.149 62.948 63.100 -0.004 0.000 0.790 93 P CB 0.818 32.529 31.700 0.020 0.000 0.951 94 T N -3.037 111.522 114.554 0.008 0.000 3.037 94 T HA 0.224 4.575 4.350 0.001 0.000 0.251 94 T C 1.401 176.141 174.700 0.066 0.000 1.079 94 T CA 0.740 62.852 62.100 0.021 0.000 1.067 94 T CB -0.891 67.999 68.868 0.036 0.000 0.948 94 T HN 0.654 nan 8.240 nan 0.000 0.496 95 G N 1.175 110.011 108.800 0.061 0.000 2.162 95 G HA2 -0.193 3.768 3.960 0.001 0.000 0.260 95 G HA3 -0.193 3.768 3.960 0.001 0.000 0.260 95 G C -0.137 174.803 174.900 0.066 0.000 0.976 95 G CA 0.545 45.682 45.100 0.063 0.000 0.655 95 G HN 0.658 nan 8.290 nan 0.000 0.533 96 L N -0.697 120.572 121.223 0.076 0.000 2.409 96 L HA 0.564 4.904 4.340 0.001 0.000 0.255 96 L C -2.165 174.756 176.870 0.085 0.000 1.027 96 L CA -2.612 52.267 54.840 0.065 0.000 0.834 96 L CB 1.920 44.008 42.059 0.047 0.000 1.426 96 L HN -0.159 nan 8.230 nan 0.000 0.411 97 P HA 0.009 nan 4.420 nan 0.000 0.270 97 P C 0.554 177.871 177.300 0.028 0.000 1.227 97 P CA -0.256 62.887 63.100 0.071 0.000 0.788 97 P CB 0.241 31.935 31.700 -0.009 0.000 0.926 98 F N 0.765 120.671 119.950 -0.073 0.000 2.184 98 F HA -0.222 4.305 4.527 0.000 0.000 0.301 98 F C 0.957 176.737 175.800 -0.033 0.000 1.076 98 F CA 1.689 59.627 58.000 -0.103 0.000 1.295 98 F CB -1.412 37.251 39.000 -0.561 0.000 1.026 98 F HN 0.221 nan 8.300 nan 0.000 0.494 99 N N -0.278 117.789 118.700 -1.055 0.000 2.282 99 N HA 0.091 4.831 4.740 0.001 0.000 0.240 99 N C -0.261 175.063 175.510 -0.309 0.000 1.182 99 N CA 0.037 52.634 53.050 -0.756 0.000 0.874 99 N CB -0.350 37.364 38.487 -1.289 0.000 1.126 99 N HN 0.187 nan 8.380 nan 0.000 0.516 100 S N 0.597 116.177 115.700 -0.200 0.000 2.481 100 S HA 0.115 4.585 4.470 0.001 0.000 0.282 100 S C 1.377 175.966 174.600 -0.019 0.000 1.243 100 S CA -0.362 57.790 58.200 -0.081 0.000 1.078 100 S CB 0.247 63.422 63.200 -0.041 0.000 0.916 100 S HN 0.266 nan 8.310 nan 0.000 0.495 101 V N 5.068 124.988 119.914 0.010 0.000 3.235 101 V HA 0.099 4.219 4.120 0.001 0.000 0.259 101 V C 1.725 177.821 176.094 0.002 0.000 1.133 101 V CA 0.834 63.136 62.300 0.004 0.000 1.128 101 V CB -0.816 31.003 31.823 -0.007 0.000 0.757 101 V HN 0.890 nan 8.190 nan 0.000 0.469 102 I N 1.576 122.148 120.570 0.003 0.000 2.226 102 I HA -0.188 3.983 4.170 0.001 0.000 0.245 102 I C 2.971 179.093 176.117 0.009 0.000 1.100 102 I CA 1.727 63.027 61.300 -0.001 0.000 1.374 102 I CB -0.607 37.391 38.000 -0.002 0.000 1.057 102 I HN 0.398 nan 8.210 nan 0.000 0.413 103 A N 0.943 123.782 122.820 0.033 0.000 1.908 103 A HA -0.183 4.137 4.320 0.001 0.000 0.218 103 A C 2.300 179.961 177.584 0.128 0.000 1.181 103 A CA 1.503 53.598 52.037 0.096 0.000 0.627 103 A CB -0.807 18.242 19.000 0.081 0.000 0.818 103 A HN 0.380 nan 8.150 nan 0.000 0.445 104 L N -1.221 120.032 121.223 0.050 0.000 2.027 104 L HA -0.181 4.159 4.340 0.001 0.000 0.206 104 L C 2.685 179.567 176.870 0.019 0.000 1.074 104 L CA 1.872 56.728 54.840 0.026 0.000 0.745 104 L CB -0.459 41.598 42.059 -0.004 0.000 0.898 104 L HN 0.536 nan 8.230 nan 0.000 0.433 105 E N 0.301 120.502 120.200 0.001 0.000 2.150 105 E HA -0.181 4.169 4.350 0.001 0.000 0.193 105 E C 2.312 178.882 176.600 -0.049 0.000 0.985 105 E CA 0.626 57.018 56.400 -0.013 0.000 0.814 105 E CB 0.048 29.741 29.700 -0.012 0.000 0.752 105 E HN 0.440 nan 8.360 nan 0.000 0.466 106 L N 0.108 121.273 121.223 -0.097 0.000 2.275 106 L HA -0.124 4.216 4.340 0.001 0.000 0.215 106 L C 1.246 177.871 176.870 -0.409 0.000 1.119 106 L CA 0.721 55.412 54.840 -0.249 0.000 0.790 106 L CB -0.156 41.705 42.059 -0.331 0.000 0.919 106 L HN 0.243 nan 8.230 nan 0.000 0.443 107 H N -0.607 118.444 119.070 -0.033 0.000 2.467 107 H HA 0.231 4.787 4.556 0.000 0.000 0.275 107 H C 1.167 176.464 175.328 -0.051 0.000 1.131 107 H CA 0.498 56.519 56.048 -0.045 0.000 0.989 107 H CB 0.519 30.238 29.762 -0.073 0.000 1.696 107 H HN 0.279 nan 8.280 nan 0.000 0.574 108 G N 1.002 109.824 108.800 0.036 0.000 2.283 108 G HA2 -0.299 3.661 3.960 0.001 0.000 0.280 108 G HA3 -0.299 3.661 3.960 0.001 0.000 0.280 108 G C 1.272 176.220 174.900 0.080 0.000 1.029 108 G CA 0.721 45.858 45.100 0.061 0.000 0.840 108 G HN 0.902 nan 8.290 nan 0.000 0.505 109 G N -1.276 107.533 108.800 0.014 0.000 2.195 109 G HA2 -0.248 3.712 3.960 0.001 0.000 0.246 109 G HA3 -0.248 3.712 3.960 0.001 0.000 0.246 109 G C 0.380 175.079 174.900 -0.334 0.000 0.984 109 G CA 1.117 46.209 45.100 -0.013 0.000 0.633 109 G HN 1.291 nan 8.290 nan 0.000 0.525 110 K N 1.671 121.739 120.400 -0.554 0.000 2.339 110 K HA 0.414 4.734 4.320 0.001 0.000 0.286 110 K C -0.873 175.465 176.600 -0.436 0.000 1.050 110 K CA -1.280 54.413 56.287 -0.991 0.000 0.956 110 K CB 1.248 33.307 32.500 -0.735 0.000 0.990 110 K HN 0.033 nan 8.250 nan 0.000 0.475 111 P HA -0.076 nan 4.420 nan 0.000 0.233 111 P C 0.615 177.833 177.300 -0.137 0.000 1.167 111 P CA 0.519 63.520 63.100 -0.164 0.000 0.770 111 P CB 0.131 31.776 31.700 -0.093 0.000 0.837 112 L N -2.496 118.623 121.223 -0.174 0.000 3.417 112 L HA -0.242 4.098 4.340 0.001 0.000 0.368 112 L C 0.644 177.462 176.870 -0.086 0.000 0.810 112 L CA 1.738 56.479 54.840 -0.165 0.000 3.108 112 L CB -2.056 39.852 42.059 -0.251 0.000 0.687 112 L HN 0.255 nan 8.230 nan 0.000 0.756 113 S N -0.372 115.297 115.700 -0.051 0.000 2.538 113 S HA 0.616 5.086 4.470 0.001 0.000 0.288 113 S C -2.014 172.589 174.600 0.005 0.000 1.108 113 S CA -0.988 57.203 58.200 -0.016 0.000 0.971 113 S CB 2.285 65.478 63.200 -0.010 0.000 1.041 113 S HN -0.023 nan 8.310 nan 0.000 0.483 114 P HA 0.085 nan 4.420 nan 0.000 0.234 114 P C 0.690 178.021 177.300 0.051 0.000 1.167 114 P CA 0.636 63.759 63.100 0.038 0.000 0.763 114 P CB -0.025 31.701 31.700 0.043 0.000 0.835 115 L N -1.398 119.846 121.223 0.036 0.000 2.693 115 L HA 0.141 4.481 4.340 0.001 0.000 0.235 115 L C 1.093 178.026 176.870 0.105 0.000 1.127 115 L CA -0.232 54.630 54.840 0.036 0.000 0.914 115 L CB 0.158 42.184 42.059 -0.054 0.000 1.193 115 L HN -0.159 nan 8.230 nan 0.000 0.502 116 V N -3.765 116.226 119.914 0.128 0.000 2.997 116 V HA 0.347 4.467 4.120 0.001 0.000 0.311 116 V C 1.194 177.371 176.094 0.139 0.000 1.066 116 V CA -0.539 61.897 62.300 0.227 0.000 1.039 116 V CB 1.061 32.976 31.823 0.154 0.000 1.081 116 V HN 0.042 nan 8.190 nan 0.000 0.467 117 N N 1.780 120.563 118.700 0.139 0.000 2.094 117 N HA -0.147 4.593 4.740 0.001 0.000 0.191 117 N C 1.824 177.238 175.510 -0.160 0.000 1.023 117 N CA 2.226 55.261 53.050 -0.025 0.000 0.857 117 N CB -0.643 37.859 38.487 0.024 0.000 1.013 117 N HN 0.945 nan 8.380 nan 0.000 0.426 118 A N 0.131 122.902 122.820 -0.081 0.000 1.858 118 A HA 0.009 4.329 4.320 0.001 0.000 0.216 118 A C 2.393 179.929 177.584 -0.080 0.000 1.190 118 A CA 1.891 53.874 52.037 -0.091 0.000 0.617 118 A CB -1.303 17.662 19.000 -0.059 0.000 0.827 118 A HN 0.363 nan 8.150 nan 0.000 0.443 119 G N -0.684 108.091 108.800 -0.042 0.000 2.422 119 G HA2 0.019 3.979 3.960 0.001 0.000 0.218 119 G HA3 0.019 3.979 3.960 0.001 0.000 0.218 119 G C 1.686 176.582 174.900 -0.006 0.000 1.146 119 G CA 1.460 46.553 45.100 -0.010 0.000 0.769 119 G HN 0.800 nan 8.290 nan 0.000 0.547 120 A N 0.670 123.462 122.820 -0.048 0.000 1.898 120 A HA 0.129 4.449 4.320 0.001 0.000 0.216 120 A C 2.373 179.897 177.584 -0.100 0.000 1.181 120 A CA 1.094 53.112 52.037 -0.032 0.000 0.620 120 A CB -0.293 18.713 19.000 0.010 0.000 0.819 120 A HN 0.360 nan 8.150 nan 0.000 0.442 121 I N -0.182 120.210 120.570 -0.297 0.000 2.315 121 I HA -0.256 3.915 4.170 0.001 0.000 0.248 121 I C 2.919 179.014 176.117 -0.036 0.000 1.117 121 I CA 0.980 62.149 61.300 -0.218 0.000 1.404 121 I CB -0.265 37.564 38.000 -0.285 0.000 1.071 121 I HN 0.349 nan 8.210 nan 0.000 0.419 122 A N 0.303 123.116 122.820 -0.012 0.000 1.933 122 A HA -0.184 4.137 4.320 0.001 0.000 0.218 122 A C 2.378 180.069 177.584 0.178 0.000 1.175 122 A CA 2.329 54.417 52.037 0.085 0.000 0.628 122 A CB -0.993 18.075 19.000 0.114 0.000 0.814 122 A HN 0.376 nan 8.150 nan 0.000 0.444 123 T N -0.274 114.356 114.554 0.126 0.000 2.737 123 T HA -0.111 4.239 4.350 0.001 0.000 0.265 123 T C 2.015 176.794 174.700 0.132 0.000 1.038 123 T CA 1.866 64.041 62.100 0.125 0.000 1.144 123 T CB -0.600 68.326 68.868 0.098 0.000 0.866 123 T HN 0.531 nan 8.240 nan 0.000 0.434 124 T N 2.317 116.958 114.554 0.145 0.000 2.737 124 T HA -0.157 4.194 4.350 0.001 0.000 0.269 124 T C 2.356 177.139 174.700 0.138 0.000 1.040 124 T CA 1.731 63.927 62.100 0.161 0.000 1.142 124 T CB -0.498 68.500 68.868 0.216 0.000 0.861 124 T HN 0.616 nan 8.240 nan 0.000 0.456 125 S N 0.745 116.529 115.700 0.139 0.000 2.481 125 S HA 0.059 4.529 4.470 0.001 0.000 0.231 125 S C 1.854 176.574 174.600 0.199 0.000 0.996 125 S CA 0.280 58.569 58.200 0.149 0.000 0.942 125 S CB -0.352 62.919 63.200 0.119 0.000 0.768 125 S HN 0.303 nan 8.310 nan 0.000 0.520 126 L N 1.233 122.572 121.223 0.194 0.000 2.446 126 L HA 0.399 4.739 4.340 0.001 0.000 0.219 126 L C 0.218 177.117 176.870 0.048 0.000 1.116 126 L CA 0.259 55.165 54.840 0.109 0.000 0.844 126 L CB -0.445 41.641 42.059 0.045 0.000 0.970 126 L HN 0.214 nan 8.230 nan 0.000 0.457 127 I N 1.134 121.744 120.570 0.066 0.000 2.815 127 I HA -0.154 4.016 4.170 0.001 0.000 0.291 127 I C 0.529 176.669 176.117 0.039 0.000 1.209 127 I CA 0.330 61.658 61.300 0.047 0.000 1.431 127 I CB -0.713 37.326 38.000 0.066 0.000 1.351 127 I HN 0.322 nan 8.210 nan 0.000 0.585 128 N N 4.147 122.860 118.700 0.021 0.000 2.468 128 N HA 0.409 5.150 4.740 0.001 0.000 0.265 128 N C -0.400 175.125 175.510 0.025 0.000 1.199 128 N CA -0.130 52.930 53.050 0.018 0.000 0.928 128 N CB 0.645 39.135 38.487 0.006 0.000 1.059 128 N HN 0.784 nan 8.380 nan 0.000 0.467 129 A N 1.713 124.550 122.820 0.030 0.000 2.582 129 A HA 0.199 4.519 4.320 0.001 0.000 0.297 129 A C 0.160 177.762 177.584 0.031 0.000 1.059 129 A CA -0.714 51.342 52.037 0.032 0.000 0.705 129 A CB 1.156 20.185 19.000 0.047 0.000 1.279 129 A HN 0.640 nan 8.150 nan 0.000 0.404 130 E N 0.324 120.539 120.200 0.025 0.000 2.230 130 E HA -0.026 4.324 4.350 0.001 0.000 0.192 130 E C 0.064 176.682 176.600 0.030 0.000 0.987 130 E CA 1.437 57.851 56.400 0.024 0.000 0.841 130 E CB 0.127 29.837 29.700 0.016 0.000 0.783 130 E HN 0.766 nan 8.360 nan 0.000 0.481 131 N N -2.434 116.287 118.700 0.035 0.000 3.020 131 N HA 0.008 4.748 4.740 0.001 0.000 0.248 131 N C 0.174 175.716 175.510 0.054 0.000 1.480 131 N CA -0.497 52.577 53.050 0.040 0.000 0.874 131 N CB 1.318 39.825 38.487 0.033 0.000 1.433 131 N HN -0.207 nan 8.380 nan 0.000 0.530 132 V N -0.151 119.795 119.914 0.054 0.000 2.407 132 V HA -0.154 3.966 4.120 0.001 0.000 0.248 132 V C 1.392 177.552 176.094 0.110 0.000 1.055 132 V CA 1.957 64.299 62.300 0.069 0.000 1.049 132 V CB -0.645 31.204 31.823 0.044 0.000 0.662 132 V HN 0.657 nan 8.190 nan 0.000 0.455 133 E N -0.445 119.815 120.200 0.099 0.000 2.208 133 E HA -0.218 4.133 4.350 0.001 0.000 0.193 133 E C 2.057 178.731 176.600 0.122 0.000 0.988 133 E CA 1.329 57.813 56.400 0.139 0.000 0.828 133 E CB -0.233 29.528 29.700 0.101 0.000 0.763 133 E HN 0.795 nan 8.360 nan 0.000 0.478 134 Q N 0.868 120.711 119.800 0.072 0.000 2.083 134 Q HA -0.114 4.226 4.340 0.001 0.000 0.198 134 Q C 2.296 178.325 176.000 0.048 0.000 0.969 134 Q CA 0.942 56.767 55.803 0.036 0.000 0.838 134 Q CB 0.084 28.834 28.738 0.020 0.000 0.900 134 Q HN 0.071 nan 8.270 nan 0.000 0.436 135 R N 0.012 120.565 120.500 0.088 0.000 2.094 135 R HA -0.210 4.131 4.340 0.001 0.000 0.239 135 R C 2.134 178.533 176.300 0.165 0.000 1.137 135 R CA 2.015 58.182 56.100 0.112 0.000 0.943 135 R CB -0.653 29.723 30.300 0.127 0.000 0.850 135 R HN 0.596 nan 8.270 nan 0.000 0.433 136 W N 0.925 122.229 121.300 0.006 0.000 2.355 136 W HA -0.226 4.435 4.660 0.001 0.000 0.309 136 W C 1.529 178.049 176.519 0.003 0.000 1.206 136 W CA 0.781 58.126 57.345 -0.000 0.000 1.284 136 W CB -0.052 29.402 29.460 -0.010 0.000 1.145 136 W HN 0.212 nan 8.180 nan 0.000 0.502 137 Q N 0.640 120.265 119.800 -0.291 0.000 2.124 137 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 137 Q C 2.178 177.989 176.000 -0.315 0.000 0.977 137 Q CA 1.612 57.160 55.803 -0.424 0.000 0.850 137 Q CB -0.568 28.053 28.738 -0.195 0.000 0.901 137 Q HN 0.492 nan 8.270 nan 0.000 0.429 138 R N -0.179 120.221 120.500 -0.166 0.000 2.092 138 R HA 0.010 4.351 4.340 0.001 0.000 0.231 138 R C 2.409 178.652 176.300 -0.095 0.000 1.119 138 R CA 0.867 56.919 56.100 -0.080 0.000 0.970 138 R CB -0.245 30.040 30.300 -0.026 0.000 0.864 138 R HN 0.232 nan 8.270 nan 0.000 0.440 139 I N 0.668 121.154 120.570 -0.140 0.000 2.202 139 I HA -0.265 3.906 4.170 0.001 0.000 0.242 139 I C 2.337 178.281 176.117 -0.288 0.000 1.091 139 I CA 0.783 62.006 61.300 -0.128 0.000 1.368 139 I CB -0.236 37.779 38.000 0.026 0.000 1.058 139 I HN 0.112 nan 8.210 nan 0.000 0.410 140 L N 0.566 121.382 121.223 -0.678 0.000 2.042 140 L HA -0.292 4.049 4.340 0.001 0.000 0.210 140 L C 2.600 179.286 176.870 -0.307 0.000 1.076 140 L CA 2.108 56.535 54.840 -0.689 0.000 0.749 140 L CB -0.876 40.513 42.059 -1.116 0.000 0.893 140 L HN 0.270 nan 8.230 nan 0.000 0.432 141 H N -0.838 118.033 119.070 -0.332 0.000 2.387 141 H HA -0.151 4.405 4.556 0.001 0.000 0.299 141 H C 2.167 177.406 175.328 -0.149 0.000 1.090 141 H CA 2.249 58.173 56.048 -0.207 0.000 1.332 141 H CB -0.155 29.503 29.762 -0.174 0.000 1.386 141 H HN 0.485 nan 8.280 nan 0.000 0.516 142 I N -0.172 120.287 120.570 -0.186 0.000 2.353 142 I HA -0.242 3.928 4.170 0.001 0.000 0.248 142 I C 1.978 177.992 176.117 -0.172 0.000 1.119 142 I CA 1.015 62.195 61.300 -0.200 0.000 1.417 142 I CB -0.169 37.771 38.000 -0.100 0.000 1.078 142 I HN 0.423 nan 8.210 nan 0.000 0.421 143 Q N 0.126 119.839 119.800 -0.145 0.000 2.077 143 Q HA -0.315 4.025 4.340 0.001 0.000 0.206 143 Q C 2.163 178.079 176.000 -0.140 0.000 0.989 143 Q CA 2.021 57.753 55.803 -0.118 0.000 0.853 143 Q CB -0.239 28.439 28.738 -0.099 0.000 0.907 143 Q HN 0.631 nan 8.270 nan 0.000 0.418 144 Q N 0.275 119.974 119.800 -0.169 0.000 2.124 144 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 144 Q C 2.072 177.962 176.000 -0.183 0.000 0.977 144 Q CA 1.180 56.887 55.803 -0.159 0.000 0.850 144 Q CB -0.001 28.656 28.738 -0.134 0.000 0.901 144 Q HN 0.429 nan 8.270 nan 0.000 0.429 145 Q N 0.081 119.721 119.800 -0.266 0.000 2.119 145 Q HA -0.091 4.249 4.340 0.001 0.000 0.201 145 Q C 2.035 177.940 176.000 -0.157 0.000 0.972 145 Q CA 0.894 56.551 55.803 -0.243 0.000 0.847 145 Q CB 0.089 28.629 28.738 -0.329 0.000 0.903 145 Q HN 0.389 nan 8.270 nan 0.000 0.433 146 L N -0.902 120.237 121.223 -0.138 0.000 2.127 146 L HA -0.000 4.340 4.340 0.001 0.000 0.203 146 L C 2.064 178.883 176.870 -0.086 0.000 1.080 146 L CA 0.965 55.747 54.840 -0.097 0.000 0.768 146 L CB -0.104 41.908 42.059 -0.078 0.000 0.924 146 L HN 0.136 nan 8.230 nan 0.000 0.444 147 A N -1.144 121.621 122.820 -0.093 0.000 2.127 147 A HA 0.556 4.877 4.320 0.001 0.000 0.204 147 A C 0.855 178.383 177.584 -0.092 0.000 1.243 147 A CA 0.599 52.586 52.037 -0.084 0.000 0.887 147 A CB 0.652 19.602 19.000 -0.084 0.000 0.933 147 A HN 0.349 nan 8.150 nan 0.000 0.479 148 G N -0.010 108.729 108.800 -0.101 0.000 2.307 148 G HA2 0.250 4.210 3.960 0.001 0.000 0.348 148 G HA3 0.250 4.210 3.960 0.001 0.000 0.348 148 G C -0.015 174.828 174.900 -0.095 0.000 1.603 148 G CA 0.106 45.148 45.100 -0.096 0.000 0.961 148 G HN 0.410 nan 8.290 nan 0.000 0.686 149 E N -0.010 120.141 120.200 -0.082 0.000 2.333 149 E HA -0.146 4.204 4.350 0.001 0.000 0.198 149 E C 1.406 177.966 176.600 -0.066 0.000 1.007 149 E CA 1.206 57.564 56.400 -0.069 0.000 0.845 149 E CB 0.047 29.716 29.700 -0.052 0.000 0.766 149 E HN 0.404 nan 8.360 nan 0.000 0.507 150 Q N 0.867 120.623 119.800 -0.072 0.000 2.435 150 Q HA 0.073 4.413 4.340 0.001 0.000 0.207 150 Q C 0.526 176.475 176.000 -0.085 0.000 0.956 150 Q CA 0.243 56.002 55.803 -0.073 0.000 0.917 150 Q CB 0.238 28.930 28.738 -0.077 0.000 0.997 150 Q HN 0.200 nan 8.270 nan 0.000 0.497 151 V N 1.822 121.679 119.914 -0.095 0.000 2.557 151 V HA 0.235 4.355 4.120 0.001 0.000 0.301 151 V C 0.312 176.364 176.094 -0.069 0.000 1.026 151 V CA 0.276 62.516 62.300 -0.100 0.000 1.137 151 V CB 0.241 31.999 31.823 -0.108 0.000 0.917 151 V HN 0.267 nan 8.190 nan 0.000 0.484 152 A N 4.951 127.739 122.820 -0.053 0.000 2.594 152 A HA 0.717 5.038 4.320 0.001 0.000 0.295 152 A C -1.002 176.593 177.584 0.018 0.000 1.071 152 A CA -0.786 51.247 52.037 -0.007 0.000 0.685 152 A CB 1.234 20.222 19.000 -0.020 0.000 1.285 152 A HN 0.860 nan 8.150 nan 0.000 0.405 153 L N 1.457 122.741 121.223 0.102 0.000 2.455 153 L HA 0.460 4.801 4.340 0.001 0.000 0.272 153 L C 0.700 177.546 176.870 -0.039 0.000 1.174 153 L CA 0.505 55.384 54.840 0.065 0.000 0.869 153 L CB 1.094 43.242 42.059 0.149 0.000 1.130 153 L HN 0.715 nan 8.230 nan 0.000 0.474 154 S N 3.079 118.708 115.700 -0.119 0.000 2.439 154 S HA 0.168 4.638 4.470 0.001 0.000 0.282 154 S C 0.752 175.252 174.600 -0.167 0.000 1.170 154 S CA -0.708 57.392 58.200 -0.168 0.000 1.054 154 S CB 0.388 63.395 63.200 -0.323 0.000 0.956 154 S HN 0.816 nan 8.310 nan 0.000 0.490 155 D N 3.763 124.097 120.400 -0.109 0.000 2.144 155 D HA -0.130 4.510 4.640 0.001 0.000 0.199 155 D C 1.632 177.865 176.300 -0.112 0.000 0.984 155 D CA 1.186 55.126 54.000 -0.099 0.000 0.834 155 D CB -0.070 40.696 40.800 -0.057 0.000 0.955 155 D HN 0.862 nan 8.370 nan 0.000 0.465 156 E N 0.475 120.610 120.200 -0.108 0.000 2.058 156 E HA -0.148 4.202 4.350 0.001 0.000 0.194 156 E C 2.104 178.598 176.600 -0.176 0.000 0.997 156 E CA 0.875 57.224 56.400 -0.086 0.000 0.801 156 E CB 0.186 29.896 29.700 0.016 0.000 0.746 156 E HN 0.003 nan 8.360 nan 0.000 0.450 157 V N 1.860 121.554 119.914 -0.366 0.000 2.307 157 V HA -0.267 3.853 4.120 0.001 0.000 0.245 157 V C 2.409 178.363 176.094 -0.233 0.000 1.045 157 V CA 2.025 64.079 62.300 -0.410 0.000 1.024 157 V CB -0.814 30.650 31.823 -0.598 0.000 0.651 157 V HN 0.438 nan 8.190 nan 0.000 0.449 158 N N 0.031 118.600 118.700 -0.219 0.000 2.084 158 N HA -0.281 4.460 4.740 0.001 0.000 0.190 158 N C 2.034 177.457 175.510 -0.145 0.000 1.030 158 N CA 1.880 54.813 53.050 -0.195 0.000 0.849 158 N CB 0.042 38.395 38.487 -0.223 0.000 1.012 158 N HN 0.504 nan 8.380 nan 0.000 0.423 159 Q N 1.032 120.762 119.800 -0.118 0.000 2.084 159 Q HA -0.024 4.316 4.340 0.001 0.000 0.202 159 Q C 1.956 177.919 176.000 -0.061 0.000 0.978 159 Q CA 1.840 57.595 55.803 -0.079 0.000 0.844 159 Q CB -0.458 28.246 28.738 -0.056 0.000 0.898 159 Q HN 0.215 nan 8.270 nan 0.000 0.426 160 S N 0.438 116.104 115.700 -0.057 0.000 2.368 160 S HA -0.119 4.351 4.470 0.001 0.000 0.225 160 S C 1.651 176.234 174.600 -0.028 0.000 1.030 160 S CA 1.252 59.434 58.200 -0.030 0.000 0.999 160 S CB -0.238 62.947 63.200 -0.025 0.000 0.844 160 S HN 0.439 nan 8.310 nan 0.000 0.459 161 E N 1.001 121.173 120.200 -0.046 0.000 2.072 161 E HA -0.049 4.302 4.350 0.001 0.000 0.190 161 E C 2.179 178.731 176.600 -0.081 0.000 0.982 161 E CA 0.653 57.043 56.400 -0.018 0.000 0.803 161 E CB -0.218 29.463 29.700 -0.031 0.000 0.755 161 E HN 0.491 nan 8.360 nan 0.000 0.453 162 Q N -0.059 119.680 119.800 -0.101 0.000 2.291 162 Q HA -0.065 4.276 4.340 0.001 0.000 0.205 162 Q C 1.771 177.692 176.000 -0.132 0.000 0.970 162 Q CA 1.458 57.194 55.803 -0.112 0.000 0.876 162 Q CB -0.090 28.587 28.738 -0.101 0.000 0.935 162 Q HN 0.336 nan 8.270 nan 0.000 0.455 163 T N -3.310 111.170 114.554 -0.124 0.000 3.105 163 T HA 0.093 4.443 4.350 0.001 0.000 0.253 163 T C 1.261 175.790 174.700 -0.285 0.000 1.047 163 T CA 0.618 62.649 62.100 -0.115 0.000 0.944 163 T CB 0.126 68.990 68.868 -0.008 0.000 1.016 163 T HN 0.223 nan 8.240 nan 0.000 0.544 164 T N -1.114 113.188 114.554 -0.420 0.000 3.144 164 T HA 0.168 4.518 4.350 0.001 0.000 0.290 164 T C 0.695 174.984 174.700 -0.685 0.000 0.966 164 T CA -0.414 61.355 62.100 -0.552 0.000 0.907 164 T CB -0.958 67.868 68.868 -0.069 0.000 1.152 164 T HN 0.606 nan 8.240 nan 0.000 0.532 165 N N 0.639 118.965 118.700 -0.623 0.000 2.466 165 N HA 0.177 4.917 4.740 0.001 0.000 0.251 165 N C 0.453 175.831 175.510 -0.219 0.000 1.164 165 N CA -0.628 52.246 53.050 -0.294 0.000 0.888 165 N CB -0.387 38.024 38.487 -0.126 0.000 1.177 165 N HN 0.064 nan 8.380 nan 0.000 0.498 166 F N 0.620 120.621 119.950 0.084 0.000 2.154 166 F HA -0.155 4.372 4.527 0.000 0.000 0.301 166 F C 2.493 178.346 175.800 0.087 0.000 1.087 166 F CA 1.128 59.176 58.000 0.080 0.000 1.274 166 F CB -0.927 38.118 39.000 0.075 0.000 1.009 166 F HN 0.397 nan 8.300 nan 0.000 0.485 167 H N -0.176 118.985 119.070 0.151 0.000 2.428 167 H HA -0.036 4.521 4.556 0.001 0.000 0.296 167 H C 1.824 177.170 175.328 0.030 0.000 1.062 167 H CA 1.750 57.843 56.048 0.076 0.000 1.350 167 H CB -0.284 29.492 29.762 0.024 0.000 1.403 167 H HN 0.284 nan 8.280 nan 0.000 0.533 168 N N -0.277 118.503 118.700 0.133 0.000 2.244 168 N HA -0.112 4.628 4.740 0.001 0.000 0.183 168 N C 1.673 177.178 175.510 -0.007 0.000 1.016 168 N CA 0.602 53.680 53.050 0.046 0.000 0.866 168 N CB 0.084 38.612 38.487 0.069 0.000 0.980 168 N HN 0.357 nan 8.380 nan 0.000 0.430 169 R N 0.938 121.458 120.500 0.034 0.000 2.081 169 R HA -0.025 4.315 4.340 0.001 0.000 0.235 169 R C 2.385 178.739 176.300 0.090 0.000 1.131 169 R CA 1.216 57.342 56.100 0.042 0.000 0.960 169 R CB -0.337 30.057 30.300 0.157 0.000 0.856 169 R HN 0.183 nan 8.270 nan 0.000 0.436 170 A N 1.619 124.487 122.820 0.079 0.000 1.883 170 A HA -0.171 4.149 4.320 0.001 0.000 0.217 170 A C 2.207 179.794 177.584 0.006 0.000 1.186 170 A CA 1.369 53.435 52.037 0.049 0.000 0.624 170 A CB -0.582 18.343 19.000 -0.125 0.000 0.822 170 A HN 0.190 nan 8.150 nan 0.000 0.444 171 I N -0.339 120.176 120.570 -0.091 0.000 2.226 171 I HA -0.306 3.864 4.170 0.001 0.000 0.245 171 I C 2.995 179.081 176.117 -0.051 0.000 1.100 171 I CA 1.035 62.291 61.300 -0.074 0.000 1.374 171 I CB -0.381 37.568 38.000 -0.085 0.000 1.057 171 I HN 0.389 nan 8.210 nan 0.000 0.413 172 A N 0.296 123.053 122.820 -0.104 0.000 1.883 172 A HA -0.252 4.068 4.320 0.001 0.000 0.217 172 A C 2.025 179.522 177.584 -0.146 0.000 1.186 172 A CA 1.630 53.554 52.037 -0.188 0.000 0.624 172 A CB -1.215 17.581 19.000 -0.339 0.000 0.822 172 A HN 0.570 nan 8.150 nan 0.000 0.444 173 W N -0.138 121.159 121.300 -0.005 0.000 2.402 173 W HA -0.031 4.629 4.660 0.000 0.000 0.286 173 W C 2.054 178.605 176.519 0.053 0.000 1.221 173 W CA 0.608 57.964 57.345 0.018 0.000 1.257 173 W CB -0.256 29.189 29.460 -0.024 0.000 1.120 173 W HN 0.226 nan 8.180 nan 0.000 0.551 174 L N -0.317 121.040 121.223 0.223 0.000 2.046 174 L HA -0.240 4.100 4.340 0.001 0.000 0.208 174 L C 2.259 179.207 176.870 0.129 0.000 1.077 174 L CA 1.168 56.091 54.840 0.139 0.000 0.747 174 L CB -0.959 41.136 42.059 0.061 0.000 0.896 174 L HN 0.060 nan 8.230 nan 0.000 0.432 175 L N -1.681 119.597 121.223 0.091 0.000 2.017 175 L HA -0.275 4.066 4.340 0.001 0.000 0.208 175 L C 2.599 179.512 176.870 0.072 0.000 1.073 175 L CA 1.461 56.343 54.840 0.071 0.000 0.745 175 L CB -0.726 41.334 42.059 0.002 0.000 0.894 175 L HN 0.156 nan 8.230 nan 0.000 0.432 176 Y N 0.080 120.367 120.300 -0.021 0.000 2.145 176 Y HA -0.333 4.217 4.550 0.000 0.000 0.286 176 Y C 3.043 178.975 175.900 0.054 0.000 1.145 176 Y CA 1.851 59.941 58.100 -0.016 0.000 1.148 176 Y CB -0.294 38.179 38.460 0.022 0.000 0.981 176 Y HN 0.127 nan 8.280 nan 0.000 0.507 177 S N -0.214 115.673 115.700 0.311 0.000 2.387 177 S HA -0.239 4.231 4.470 0.001 0.000 0.230 177 S C 2.021 176.661 174.600 0.067 0.000 1.035 177 S CA 1.386 59.703 58.200 0.195 0.000 1.014 177 S CB -0.720 62.596 63.200 0.192 0.000 0.836 177 S HN 0.577 nan 8.310 nan 0.000 0.466 178 A N -0.648 122.220 122.820 0.079 0.000 2.218 178 A HA 0.509 4.829 4.320 0.001 0.000 0.209 178 A C 1.646 179.225 177.584 -0.007 0.000 1.168 178 A CA 0.909 53.011 52.037 0.107 0.000 0.804 178 A CB -0.830 18.316 19.000 0.243 0.000 0.834 178 A HN 1.412 nan 8.150 nan 0.000 0.482 179 G N -2.393 106.309 108.800 -0.163 0.000 2.141 179 G HA2 -0.288 3.672 3.960 0.001 0.000 0.242 179 G HA3 -0.288 3.672 3.960 0.001 0.000 0.242 179 G C 0.119 174.677 174.900 -0.569 0.000 0.982 179 G CA 0.453 45.332 45.100 -0.368 0.000 0.662 179 G HN 0.527 nan 8.290 nan 0.000 0.527 180 Y N -0.971 119.162 120.300 -0.279 0.000 2.751 180 Y HA 0.685 5.236 4.550 0.001 0.000 0.289 180 Y C 0.607 176.079 175.900 -0.714 0.000 1.110 180 Y CA -0.550 57.331 58.100 -0.366 0.000 1.251 180 Y CB 0.754 39.158 38.460 -0.093 0.000 1.178 180 Y HN 0.257 nan 8.280 nan 0.000 0.540 181 L N -0.633 120.091 121.223 -0.832 0.000 2.410 181 L HA 0.400 4.740 4.340 0.001 0.000 0.270 181 L C -0.991 175.378 176.870 -0.834 0.000 0.983 181 L CA -0.606 53.812 54.840 -0.704 0.000 0.822 181 L CB 1.152 43.092 42.059 -0.198 0.000 1.285 181 L HN 0.130 nan 8.230 nan 0.000 0.409 182 Y N 2.538 122.845 120.300 0.012 0.000 2.584 182 Y HA 0.381 4.931 4.550 0.001 0.000 0.254 182 Y C 0.524 176.439 175.900 0.026 0.000 1.177 182 Y CA -0.582 57.516 58.100 -0.003 0.000 1.216 182 Y CB 0.326 38.784 38.460 -0.004 0.000 1.172 182 Y HN 0.645 nan 8.280 nan 0.000 0.529 183 C N -3.236 116.126 119.300 0.104 0.000 3.335 183 C HA 0.427 4.887 4.460 0.001 0.000 0.356 183 C C -0.356 174.705 174.990 0.117 0.000 1.570 183 C CA -1.395 57.687 59.018 0.106 0.000 1.271 183 C CB 1.115 28.906 27.740 0.086 0.000 1.873 183 C HN 0.339 nan 8.230 nan 0.000 0.439 184 D N 0.583 121.027 120.400 0.074 0.000 2.571 184 D HA 0.154 4.795 4.640 0.001 0.000 0.231 184 D C 1.332 177.529 176.300 -0.171 0.000 1.133 184 D CA 0.947 54.930 54.000 -0.027 0.000 0.862 184 D CB 1.520 42.301 40.800 -0.032 0.000 1.179 184 D HN 0.864 nan 8.370 nan 0.000 0.474 185 A N 5.089 127.625 122.820 -0.472 0.000 1.877 185 A HA -0.185 4.136 4.320 0.001 0.000 0.216 185 A C 2.099 179.363 177.584 -0.534 0.000 1.186 185 A CA 1.132 52.752 52.037 -0.696 0.000 0.620 185 A CB -0.193 17.809 19.000 -1.663 0.000 0.822 185 A HN 0.673 nan 8.150 nan 0.000 0.443 186 M N -0.623 118.709 119.600 -0.447 0.000 2.492 186 M HA -0.007 4.473 4.480 0.001 0.000 0.262 186 M C 1.892 178.111 176.300 -0.135 0.000 1.090 186 M CA 1.213 56.365 55.300 -0.248 0.000 1.110 186 M CB -1.019 31.504 32.600 -0.127 0.000 1.407 186 M HN 0.746 nan 8.290 nan 0.000 0.470 187 E N 0.639 120.771 120.200 -0.113 0.000 2.072 187 E HA -0.117 4.233 4.350 0.001 0.000 0.190 187 E C 1.976 178.558 176.600 -0.030 0.000 0.982 187 E CA 1.243 57.614 56.400 -0.048 0.000 0.803 187 E CB 0.144 29.832 29.700 -0.018 0.000 0.755 187 E HN 0.357 nan 8.360 nan 0.000 0.453 188 A N 1.004 123.794 122.820 -0.049 0.000 1.877 188 A HA -0.216 4.104 4.320 0.001 0.000 0.216 188 A C 2.555 180.146 177.584 0.012 0.000 1.186 188 A CA 1.462 53.495 52.037 -0.008 0.000 0.620 188 A CB -1.308 17.671 19.000 -0.034 0.000 0.822 188 A HN 0.593 nan 8.150 nan 0.000 0.443 189 C N -0.372 118.896 119.300 -0.053 0.000 2.446 189 C HA -0.105 4.355 4.460 0.001 0.000 0.277 189 C C 2.492 177.495 174.990 0.022 0.000 1.275 189 C CA 1.583 60.594 59.018 -0.012 0.000 1.727 189 C CB -1.134 26.552 27.740 -0.089 0.000 2.010 189 C HN 0.728 nan 8.230 nan 0.000 0.486 190 D N 0.347 120.728 120.400 -0.032 0.000 2.103 190 D HA -0.140 4.501 4.640 0.001 0.000 0.190 190 D C 2.098 178.344 176.300 -0.090 0.000 0.997 190 D CA 2.413 56.373 54.000 -0.067 0.000 0.833 190 D CB -0.422 40.335 40.800 -0.073 0.000 0.961 190 D HN 0.353 nan 8.370 nan 0.000 0.447 191 V N 0.020 119.915 119.914 -0.031 0.000 2.407 191 V HA -0.238 3.882 4.120 0.001 0.000 0.248 191 V C 2.327 178.431 176.094 0.016 0.000 1.055 191 V CA 1.849 64.145 62.300 -0.006 0.000 1.049 191 V CB -0.964 30.933 31.823 0.124 0.000 0.662 191 V HN 0.298 nan 8.190 nan 0.000 0.455 192 Y N 1.746 122.040 120.300 -0.010 0.000 2.165 192 Y HA -0.284 4.266 4.550 0.000 0.000 0.286 192 Y C 2.615 178.499 175.900 -0.026 0.000 1.155 192 Y CA 2.282 60.388 58.100 0.010 0.000 1.164 192 Y CB -0.652 37.816 38.460 0.012 0.000 0.978 192 Y HN 0.248 nan 8.280 nan 0.000 0.513 193 T N 0.837 115.296 114.554 -0.158 0.000 2.746 193 T HA -0.160 4.191 4.350 0.001 0.000 0.267 193 T C 1.887 176.393 174.700 -0.324 0.000 1.039 193 T CA 1.745 63.707 62.100 -0.230 0.000 1.142 193 T CB -0.201 68.595 68.868 -0.120 0.000 0.866 193 T HN 0.361 nan 8.240 nan 0.000 0.444 194 R N 1.258 121.514 120.500 -0.406 0.000 2.073 194 R HA -0.144 4.197 4.340 0.001 0.000 0.234 194 R C 2.826 178.842 176.300 -0.472 0.000 1.134 194 R CA 1.636 57.340 56.100 -0.659 0.000 0.952 194 R CB -0.409 29.102 30.300 -1.316 0.000 0.850 194 R HN 0.655 nan 8.270 nan 0.000 0.433 195 Q N 0.210 119.879 119.800 -0.218 0.000 2.226 195 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 195 Q C 1.674 177.633 176.000 -0.069 0.000 0.975 195 Q CA 1.683 57.547 55.803 0.102 0.000 0.866 195 Q CB -0.282 28.547 28.738 0.152 0.000 0.915 195 Q HN 0.291 nan 8.270 nan 0.000 0.440 196 C N 0.661 119.808 119.300 -0.255 0.000 2.522 196 C HA 0.162 4.623 4.460 0.001 0.000 0.271 196 C C 1.822 176.729 174.990 -0.139 0.000 1.425 196 C CA 0.359 59.251 59.018 -0.210 0.000 1.751 196 C CB -0.625 26.933 27.740 -0.302 0.000 1.775 196 C HN 0.506 nan 8.230 nan 0.000 0.557 197 S N 0.335 115.938 115.700 -0.161 0.000 2.568 197 S HA 0.040 4.511 4.470 0.001 0.000 0.232 197 S C 0.816 175.328 174.600 -0.146 0.000 0.975 197 S CA -0.075 58.016 58.200 -0.181 0.000 0.949 197 S CB -0.076 62.986 63.200 -0.231 0.000 0.829 197 S HN 0.825 nan 8.310 nan 0.000 0.479 198 T N 0.812 115.324 114.554 -0.070 0.000 2.849 198 T HA 0.644 4.994 4.350 0.001 0.000 0.284 198 T C -0.146 174.478 174.700 -0.127 0.000 1.004 198 T CA -0.636 61.432 62.100 -0.053 0.000 1.021 198 T CB 0.660 69.538 68.868 0.016 0.000 1.013 198 T HN 0.087 nan 8.240 nan 0.000 0.527 199 L N 2.236 123.367 121.223 -0.154 0.000 2.346 199 L HA 0.804 5.144 4.340 0.001 0.000 0.274 199 L C -0.302 176.392 176.870 -0.293 0.000 1.007 199 L CA -1.212 53.490 54.840 -0.230 0.000 0.818 199 L CB 1.585 43.531 42.059 -0.188 0.000 1.284 199 L HN 0.777 nan 8.230 nan 0.000 0.424 200 L N 0.608 121.532 121.223 -0.497 0.000 2.540 200 L HA 0.663 5.003 4.340 0.001 0.000 0.256 200 L C -1.417 175.006 176.870 -0.745 0.000 1.001 200 L CA -0.896 53.644 54.840 -0.500 0.000 0.843 200 L CB 2.348 44.171 42.059 -0.393 0.000 1.436 200 L HN 0.636 nan 8.230 nan 0.000 0.410 201 N N -0.738 117.714 118.700 -0.414 0.000 2.530 201 N HA 0.433 5.173 4.740 0.001 0.000 0.283 201 N C 0.350 175.828 175.510 -0.053 0.000 1.238 201 N CA -0.096 52.808 53.050 -0.243 0.000 0.971 201 N CB 0.633 39.069 38.487 -0.086 0.000 1.195 201 N HN 0.639 nan 8.380 nan 0.000 0.583 202 T N -0.150 114.519 114.554 0.192 0.000 2.904 202 T HA 0.071 4.422 4.350 0.001 0.000 0.267 202 T C 1.609 176.394 174.700 0.141 0.000 1.059 202 T CA 0.812 63.081 62.100 0.283 0.000 1.137 202 T CB -0.456 68.609 68.868 0.327 0.000 0.879 202 T HN 0.422 nan 8.240 nan 0.000 0.467 203 I N 0.956 121.573 120.570 0.079 0.000 2.315 203 I HA -0.144 4.026 4.170 0.001 0.000 0.248 203 I C 2.537 178.657 176.117 0.005 0.000 1.117 203 I CA 1.326 62.649 61.300 0.038 0.000 1.404 203 I CB -0.288 37.720 38.000 0.013 0.000 1.071 203 I HN 0.294 nan 8.210 nan 0.000 0.419 204 E N 0.369 120.552 120.200 -0.028 0.000 2.106 204 E HA -0.243 4.107 4.350 0.001 0.000 0.192 204 E C 2.071 178.648 176.600 -0.038 0.000 0.984 204 E CA 1.003 57.367 56.400 -0.060 0.000 0.806 204 E CB -0.121 29.512 29.700 -0.111 0.000 0.750 204 E HN 0.270 nan 8.360 nan 0.000 0.458 205 L N 0.990 122.209 121.223 -0.006 0.000 2.046 205 L HA -0.097 4.243 4.340 0.001 0.000 0.208 205 L C 2.183 179.086 176.870 0.054 0.000 1.077 205 L CA 2.004 56.871 54.840 0.045 0.000 0.747 205 L CB -0.698 41.458 42.059 0.161 0.000 0.896 205 L HN 0.041 nan 8.230 nan 0.000 0.432 206 A N -1.776 121.085 122.820 0.067 0.000 1.972 206 A HA -0.188 4.133 4.320 0.001 0.000 0.219 206 A C 2.226 179.825 177.584 0.025 0.000 1.169 206 A CA 2.132 54.205 52.037 0.060 0.000 0.635 206 A CB -1.105 17.940 19.000 0.076 0.000 0.810 206 A HN 0.526 nan 8.150 nan 0.000 0.446 207 T N 0.144 114.699 114.554 0.002 0.000 2.777 207 T HA -0.128 4.223 4.350 0.001 0.000 0.266 207 T C 1.821 176.505 174.700 -0.027 0.000 1.040 207 T CA 1.396 63.482 62.100 -0.024 0.000 1.141 207 T CB -0.380 68.460 68.868 -0.047 0.000 0.868 207 T HN 0.360 nan 8.240 nan 0.000 0.444 208 L N 1.784 122.993 121.223 -0.022 0.000 2.013 208 L HA -0.008 4.332 4.340 0.001 0.000 0.212 208 L C 2.525 179.389 176.870 -0.010 0.000 1.073 208 L CA 2.248 57.075 54.840 -0.021 0.000 0.753 208 L CB -1.265 40.785 42.059 -0.014 0.000 0.890 208 L HN 0.289 nan 8.230 nan 0.000 0.432 209 G N -1.432 107.371 108.800 0.005 0.000 2.422 209 G HA2 -0.181 3.780 3.960 0.001 0.000 0.218 209 G HA3 -0.181 3.780 3.960 0.001 0.000 0.218 209 G C 1.559 176.456 174.900 -0.004 0.000 1.140 209 G CA 0.756 45.861 45.100 0.009 0.000 0.775 209 G HN 0.682 nan 8.290 nan 0.000 0.545 210 A N 0.229 123.044 122.820 -0.007 0.000 1.929 210 A HA 0.061 4.382 4.320 0.001 0.000 0.216 210 A C 2.503 180.072 177.584 -0.025 0.000 1.176 210 A CA 2.216 54.243 52.037 -0.016 0.000 0.628 210 A CB -0.730 18.262 19.000 -0.014 0.000 0.816 210 A HN 0.264 nan 8.150 nan 0.000 0.444 211 T N 0.717 115.253 114.554 -0.030 0.000 2.746 211 T HA -0.099 4.251 4.350 0.001 0.000 0.267 211 T C 1.793 176.478 174.700 -0.025 0.000 1.039 211 T CA 1.524 63.604 62.100 -0.033 0.000 1.142 211 T CB -0.394 68.449 68.868 -0.042 0.000 0.866 211 T HN 0.386 nan 8.240 nan 0.000 0.444 212 L N 0.796 122.007 121.223 -0.020 0.000 2.046 212 L HA -0.060 4.280 4.340 0.001 0.000 0.208 212 L C 3.079 179.935 176.870 -0.023 0.000 1.077 212 L CA 1.195 56.025 54.840 -0.016 0.000 0.747 212 L CB -0.734 41.319 42.059 -0.010 0.000 0.896 212 L HN 0.228 nan 8.230 nan 0.000 0.432 213 A N 0.186 122.988 122.820 -0.029 0.000 1.940 213 A HA -0.134 4.186 4.320 0.001 0.000 0.219 213 A C 2.279 179.840 177.584 -0.038 0.000 1.176 213 A CA 1.703 53.714 52.037 -0.043 0.000 0.631 213 A CB -0.604 18.365 19.000 -0.053 0.000 0.814 213 A HN 0.401 nan 8.150 nan 0.000 0.446 214 A N -1.548 121.255 122.820 -0.027 0.000 2.276 214 A HA 0.426 4.747 4.320 0.001 0.000 0.212 214 A C 1.634 179.209 177.584 -0.015 0.000 1.230 214 A CA 1.035 53.061 52.037 -0.018 0.000 0.844 214 A CB -1.171 17.821 19.000 -0.012 0.000 0.860 214 A HN 1.910 nan 8.150 nan 0.000 0.486 215 G N -2.027 106.762 108.800 -0.018 0.000 2.176 215 G HA2 0.150 4.110 3.960 0.001 0.000 0.252 215 G HA3 0.150 4.110 3.960 0.001 0.000 0.252 215 G C 1.306 176.202 174.900 -0.008 0.000 1.024 215 G CA 0.733 45.825 45.100 -0.014 0.000 0.755 215 G HN 2.125 nan 8.290 nan 0.000 0.507 216 G N -3.126 105.668 108.800 -0.011 0.000 2.154 216 G HA2 0.099 4.059 3.960 0.001 0.000 0.186 216 G HA3 0.099 4.059 3.960 0.001 0.000 0.186 216 G C 0.129 175.019 174.900 -0.016 0.000 1.000 216 G CA 0.249 45.342 45.100 -0.011 0.000 0.664 216 G HN 1.590 nan 8.290 nan 0.000 0.513 217 V N 1.647 121.552 119.914 -0.015 0.000 2.398 217 V HA 0.482 4.603 4.120 0.001 0.000 0.286 217 V C 0.390 176.465 176.094 -0.032 0.000 1.026 217 V CA -1.253 61.038 62.300 -0.014 0.000 0.868 217 V CB 1.695 33.521 31.823 0.005 0.000 0.982 217 V HN 0.384 nan 8.190 nan 0.000 0.443 218 N N 7.911 126.580 118.700 -0.052 0.000 2.431 218 N HA 0.142 4.882 4.740 0.001 0.000 0.265 218 N C -1.448 173.990 175.510 -0.120 0.000 1.184 218 N CA -1.508 51.492 53.050 -0.083 0.000 0.943 218 N CB 1.769 40.198 38.487 -0.098 0.000 1.080 218 N HN 0.362 nan 8.380 nan 0.000 0.477 219 P HA 0.002 nan 4.420 nan 0.000 0.241 219 P C 1.097 178.188 177.300 -0.349 0.000 1.191 219 P CA 0.536 63.550 63.100 -0.143 0.000 0.771 219 P CB 0.561 32.228 31.700 -0.056 0.000 0.929 220 L N -0.204 120.818 121.223 -0.334 0.000 2.253 220 L HA 0.041 4.382 4.340 0.001 0.000 0.205 220 L C 2.402 178.989 176.870 -0.471 0.000 1.078 220 L CA 1.800 56.418 54.840 -0.370 0.000 0.805 220 L CB -1.087 40.859 42.059 -0.187 0.000 0.963 220 L HN 0.028 nan 8.230 nan 0.000 0.459 221 T N -5.180 109.168 114.554 -0.344 0.000 3.065 221 T HA -0.000 4.350 4.350 0.001 0.000 0.252 221 T C 0.590 175.201 174.700 -0.148 0.000 1.099 221 T CA -0.196 61.781 62.100 -0.206 0.000 1.063 221 T CB -0.168 68.635 68.868 -0.108 0.000 0.948 221 T HN 0.310 nan 8.240 nan 0.000 0.506 222 H N 0.519 119.575 119.070 -0.024 0.000 2.692 222 H HA -0.110 4.447 4.556 0.001 0.000 0.316 222 H C -0.099 175.218 175.328 -0.019 0.000 1.176 222 H CA 1.121 57.157 56.048 -0.019 0.000 1.142 222 H CB -1.529 28.224 29.762 -0.016 0.000 1.475 222 H HN 0.548 nan 8.280 nan 0.000 0.423 223 K N 0.763 121.181 120.400 0.030 0.000 2.427 223 K HA 0.441 4.761 4.320 0.001 0.000 0.252 223 K C -0.093 176.504 176.600 -0.005 0.000 0.931 223 K CA -0.880 55.415 56.287 0.014 0.000 0.793 223 K CB 2.123 34.619 32.500 -0.006 0.000 1.211 223 K HN 0.222 nan 8.250 nan 0.000 0.426 224 R N 3.524 124.024 120.500 0.001 0.000 2.316 224 R HA 0.154 4.495 4.340 0.001 0.000 0.314 224 R C -0.214 176.076 176.300 -0.018 0.000 1.069 224 R CA -0.134 55.962 56.100 -0.006 0.000 0.959 224 R CB 0.616 30.917 30.300 0.001 0.000 0.987 224 R HN 0.549 nan 8.270 nan 0.000 0.446 225 V N 5.358 125.254 119.914 -0.029 0.000 2.922 225 V HA 0.141 4.261 4.120 0.001 0.000 0.242 225 V C 0.579 176.656 176.094 -0.027 0.000 1.094 225 V CA 0.464 62.739 62.300 -0.042 0.000 1.106 225 V CB -0.011 31.772 31.823 -0.067 0.000 0.799 225 V HN 0.603 nan 8.190 nan 0.000 0.474 226 L N 0.076 121.289 121.223 -0.017 0.000 2.341 226 L HA 0.508 4.849 4.340 0.001 0.000 0.267 226 L C -0.492 176.381 176.870 0.005 0.000 1.009 226 L CA -0.646 54.192 54.840 -0.004 0.000 0.819 226 L CB 1.917 43.976 42.059 0.000 0.000 1.323 226 L HN 0.119 nan 8.230 nan 0.000 0.425 227 Q N 0.577 120.385 119.800 0.014 0.000 2.337 227 Q HA 0.178 4.518 4.340 0.001 0.000 0.270 227 Q C 0.877 176.893 176.000 0.027 0.000 1.002 227 Q CA 0.162 55.977 55.803 0.020 0.000 0.888 227 Q CB 1.486 30.239 28.738 0.026 0.000 1.222 227 Q HN 0.800 nan 8.270 nan 0.000 0.400 228 A N 3.447 126.279 122.820 0.019 0.000 1.940 228 A HA -0.239 4.082 4.320 0.001 0.000 0.219 228 A C 1.252 178.849 177.584 0.022 0.000 1.176 228 A CA 1.814 53.858 52.037 0.013 0.000 0.631 228 A CB -0.234 18.769 19.000 0.004 0.000 0.814 228 A HN 0.788 nan 8.150 nan 0.000 0.446 229 D N 0.106 120.530 120.400 0.039 0.000 2.265 229 D HA -0.108 4.532 4.640 0.001 0.000 0.208 229 D C 1.303 177.694 176.300 0.152 0.000 0.977 229 D CA 0.901 54.941 54.000 0.067 0.000 0.871 229 D CB -0.290 40.562 40.800 0.086 0.000 0.925 229 D HN 0.394 nan 8.370 nan 0.000 0.485 230 N N -0.184 118.612 118.700 0.159 0.000 2.416 230 N HA -0.046 4.694 4.740 0.001 0.000 0.177 230 N C 1.899 177.534 175.510 0.209 0.000 1.036 230 N CA 0.115 53.322 53.050 0.262 0.000 0.901 230 N CB 0.185 38.751 38.487 0.132 0.000 0.976 230 N HN 0.077 nan 8.380 nan 0.000 0.444 231 V N 2.025 121.987 119.914 0.080 0.000 2.343 231 V HA -0.133 3.987 4.120 0.001 0.000 0.247 231 V C -0.702 175.390 176.094 -0.004 0.000 1.051 231 V CA 1.598 63.919 62.300 0.035 0.000 1.036 231 V CB -1.430 30.395 31.823 0.003 0.000 0.654 231 V HN 0.184 nan 8.190 nan 0.000 0.451 232 P HA -0.160 nan 4.420 nan 0.000 0.217 232 P C 1.264 178.467 177.300 -0.162 0.000 1.148 232 P CA 1.509 64.503 63.100 -0.178 0.000 0.828 232 P CB -0.124 31.392 31.700 -0.306 0.000 0.783 233 Y N -0.928 119.372 120.300 0.001 0.000 2.200 233 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 233 Y C 2.341 178.243 175.900 0.004 0.000 1.137 233 Y CA 0.888 58.990 58.100 0.003 0.000 1.163 233 Y CB -1.332 37.130 38.460 0.002 0.000 0.988 233 Y HN -0.099 nan 8.280 nan 0.000 0.518 234 I N -0.408 120.254 120.570 0.154 0.000 2.163 234 I HA -0.324 3.846 4.170 0.001 0.000 0.243 234 I C 2.111 178.257 176.117 0.049 0.000 1.085 234 I CA 1.464 62.814 61.300 0.083 0.000 1.347 234 I CB -0.563 37.472 38.000 0.059 0.000 1.044 234 I HN 0.199 nan 8.210 nan 0.000 0.408 235 L N 0.388 121.627 121.223 0.028 0.000 2.093 235 L HA -0.144 4.197 4.340 0.001 0.000 0.208 235 L C 2.880 179.763 176.870 0.020 0.000 1.085 235 L CA 1.112 55.959 54.840 0.012 0.000 0.755 235 L CB -0.772 41.279 42.059 -0.013 0.000 0.904 235 L HN 0.239 nan 8.230 nan 0.000 0.435 236 A N -0.094 122.740 122.820 0.022 0.000 1.902 236 A HA -0.190 4.130 4.320 0.001 0.000 0.217 236 A C 2.218 179.832 177.584 0.051 0.000 1.181 236 A CA 1.436 53.496 52.037 0.038 0.000 0.623 236 A CB -0.331 18.692 19.000 0.038 0.000 0.818 236 A HN 0.362 nan 8.150 nan 0.000 0.443 237 E N -0.435 119.798 120.200 0.055 0.000 2.077 237 E HA -0.177 4.173 4.350 0.001 0.000 0.193 237 E C 2.086 178.695 176.600 0.014 0.000 0.989 237 E CA 1.351 57.774 56.400 0.039 0.000 0.800 237 E CB -0.390 29.336 29.700 0.043 0.000 0.746 237 E HN 0.729 nan 8.360 nan 0.000 0.452 238 M N 0.022 119.630 119.600 0.012 0.000 2.117 238 M HA -0.163 4.317 4.480 0.001 0.000 0.262 238 M C 2.507 178.815 176.300 0.015 0.000 1.065 238 M CA 1.344 56.638 55.300 -0.010 0.000 1.114 238 M CB -0.295 32.303 32.600 -0.003 0.000 1.361 238 M HN 0.065 nan 8.290 nan 0.000 0.408 239 M N 0.147 119.781 119.600 0.057 0.000 2.149 239 M HA -0.202 4.278 4.480 0.001 0.000 0.261 239 M C 1.912 178.273 176.300 0.102 0.000 1.064 239 M CA 1.630 56.998 55.300 0.113 0.000 1.102 239 M CB -0.019 32.653 32.600 0.121 0.000 1.369 239 M HN 0.153 nan 8.290 nan 0.000 0.408 240 M N -1.038 118.600 119.600 0.062 0.000 2.254 240 M HA -0.010 4.471 4.480 0.001 0.000 0.265 240 M C 1.448 177.759 176.300 0.018 0.000 1.066 240 M CA 1.405 56.735 55.300 0.049 0.000 1.123 240 M CB -0.846 31.776 32.600 0.036 0.000 1.388 240 M HN 0.354 nan 8.290 nan 0.000 0.425 241 E N -1.376 118.806 120.200 -0.030 0.000 2.703 241 E HA 0.222 4.573 4.350 0.001 0.000 0.214 241 E C 1.374 177.812 176.600 -0.269 0.000 0.944 241 E CA 0.469 56.809 56.400 -0.100 0.000 1.299 241 E CB -0.230 29.428 29.700 -0.071 0.000 1.189 241 E HN 0.277 nan 8.360 nan 0.000 0.597 242 G N 0.351 109.017 108.800 -0.223 0.000 2.443 242 G HA2 -0.110 3.850 3.960 0.001 0.000 0.219 242 G HA3 -0.110 3.850 3.960 0.001 0.000 0.219 242 G C 0.852 175.478 174.900 -0.456 0.000 1.131 242 G CA 0.604 45.516 45.100 -0.313 0.000 0.775 242 G HN 0.222 nan 8.290 nan 0.000 0.547 243 L N -0.429 120.578 121.223 -0.361 0.000 3.017 243 L HA 0.431 4.771 4.340 0.001 0.000 0.255 243 L C 0.069 176.914 176.870 -0.041 0.000 1.247 243 L CA -0.539 54.161 54.840 -0.234 0.000 1.038 243 L CB -0.596 41.328 42.059 -0.225 0.000 1.380 243 L HN 0.250 nan 8.230 nan 0.000 0.548 244 Y N -1.100 119.209 120.300 0.015 0.000 2.896 244 Y HA -0.382 4.168 4.550 0.001 0.000 0.466 244 Y C 1.935 177.869 175.900 0.056 0.000 1.197 244 Y CA 1.075 59.207 58.100 0.054 0.000 2.513 244 Y CB -1.786 36.720 38.460 0.076 0.000 1.232 244 Y HN 0.060 nan 8.280 nan 0.000 0.632 245 G N 0.046 108.997 108.800 0.250 0.000 2.848 245 G HA2 -0.018 3.942 3.960 0.001 0.000 0.208 245 G HA3 -0.018 3.942 3.960 0.001 0.000 0.208 245 G C 0.989 175.958 174.900 0.116 0.000 1.152 245 G CA 0.562 45.751 45.100 0.148 0.000 0.789 245 G HN 0.304 nan 8.290 nan 0.000 0.531 246 R N 0.449 121.026 120.500 0.127 0.000 2.468 246 R HA 0.232 4.572 4.340 0.001 0.000 0.280 246 R C 1.742 178.133 176.300 0.152 0.000 0.963 246 R CA 0.020 56.195 56.100 0.124 0.000 1.083 246 R CB 0.102 30.477 30.300 0.127 0.000 1.200 246 R HN 0.191 nan 8.270 nan 0.000 0.541 247 S N 0.593 116.363 115.700 0.116 0.000 2.370 247 S HA -0.121 4.349 4.470 0.001 0.000 0.226 247 S C 1.988 176.715 174.600 0.212 0.000 1.033 247 S CA 1.653 59.937 58.200 0.140 0.000 1.011 247 S CB -0.167 63.070 63.200 0.061 0.000 0.852 247 S HN 0.579 nan 8.310 nan 0.000 0.457 248 G N 2.119 111.007 108.800 0.147 0.000 2.421 248 G HA2 -0.231 3.729 3.960 0.001 0.000 0.216 248 G HA3 -0.231 3.729 3.960 0.001 0.000 0.216 248 G C 1.054 176.049 174.900 0.160 0.000 1.171 248 G CA 1.027 46.205 45.100 0.129 0.000 0.775 248 G HN 0.418 nan 8.290 nan 0.000 0.543 249 D N -0.403 120.083 120.400 0.143 0.000 2.117 249 D HA -0.125 4.515 4.640 0.001 0.000 0.197 249 D C 1.922 178.383 176.300 0.268 0.000 0.987 249 D CA 0.689 54.784 54.000 0.158 0.000 0.829 249 D CB -0.322 40.555 40.800 0.128 0.000 0.961 249 D HN 0.520 nan 8.370 nan 0.000 0.460 250 W N 1.980 123.341 121.300 0.102 0.000 2.358 250 W HA -0.138 4.522 4.660 0.000 0.000 0.303 250 W C 2.222 178.828 176.519 0.145 0.000 1.208 250 W CA 1.637 59.044 57.345 0.102 0.000 1.274 250 W CB -0.082 29.419 29.460 0.070 0.000 1.138 250 W HN -0.062 nan 8.180 nan 0.000 0.515 251 A N -0.309 122.699 122.820 0.313 0.000 1.933 251 A HA -0.285 4.035 4.320 0.001 0.000 0.218 251 A C 1.802 179.523 177.584 0.229 0.000 1.175 251 A CA 1.742 53.954 52.037 0.291 0.000 0.628 251 A CB -1.600 17.604 19.000 0.340 0.000 0.814 251 A HN 0.496 nan 8.150 nan 0.000 0.444 252 Y N 0.130 120.453 120.300 0.038 0.000 2.200 252 Y HA -0.134 4.416 4.550 0.001 0.000 0.290 252 Y C 2.542 178.418 175.900 -0.041 0.000 1.137 252 Y CA 2.016 60.106 58.100 -0.015 0.000 1.163 252 Y CB -0.009 38.446 38.460 -0.009 0.000 0.988 252 Y HN 0.185 nan 8.280 nan 0.000 0.518 253 R N -1.450 119.070 120.500 0.034 0.000 2.128 253 R HA 0.068 4.408 4.340 0.001 0.000 0.211 253 R C 1.838 177.998 176.300 -0.233 0.000 1.067 253 R CA 1.296 57.335 56.100 -0.101 0.000 1.010 253 R CB -0.083 30.192 30.300 -0.040 0.000 0.922 253 R HN 0.280 nan 8.270 nan 0.000 0.457 254 V N -0.979 118.696 119.914 -0.398 0.000 2.908 254 V HA 0.196 4.316 4.120 0.001 0.000 0.240 254 V C 1.204 177.125 176.094 -0.288 0.000 1.117 254 V CA 0.914 62.895 62.300 -0.531 0.000 1.133 254 V CB 0.065 31.108 31.823 -1.301 0.000 0.857 254 V HN 0.540 nan 8.190 nan 0.000 0.478 255 G N 1.290 109.988 108.800 -0.169 0.000 2.221 255 G HA2 -0.247 3.714 3.960 0.001 0.000 0.265 255 G HA3 -0.247 3.714 3.960 0.001 0.000 0.265 255 G C -0.197 174.627 174.900 -0.126 0.000 1.041 255 G CA 0.620 45.728 45.100 0.014 0.000 0.807 255 G HN 0.433 nan 8.290 nan 0.000 0.502 256 L N 0.229 121.423 121.223 -0.048 0.000 2.386 256 L HA 0.497 4.837 4.340 0.001 0.000 0.271 256 L C -2.108 174.919 176.870 0.261 0.000 0.993 256 L CA -2.628 52.250 54.840 0.062 0.000 0.819 256 L CB 2.546 44.669 42.059 0.106 0.000 1.294 256 L HN -0.148 nan 8.230 nan 0.000 0.414 257 P HA 0.168 nan 4.420 nan 0.000 0.267 257 P C -0.390 177.015 177.300 0.174 0.000 1.205 257 P CA 0.141 63.334 63.100 0.155 0.000 0.765 257 P CB 1.051 32.785 31.700 0.057 0.000 0.828 258 G N 1.464 110.321 108.800 0.096 0.000 2.725 258 G HA2 0.681 4.641 3.960 0.001 0.000 0.288 258 G HA3 0.681 4.641 3.960 0.001 0.000 0.288 258 G C -1.580 173.204 174.900 -0.193 0.000 1.399 258 G CA -0.686 44.366 45.100 -0.080 0.000 0.859 258 G HN 0.476 nan 8.290 nan 0.000 0.479 259 K N -0.559 119.707 120.400 -0.223 0.000 2.542 259 K HA 0.631 4.951 4.320 0.001 0.000 0.259 259 K C -0.442 176.059 176.600 -0.166 0.000 0.932 259 K CA -0.433 55.742 56.287 -0.186 0.000 0.820 259 K CB 1.908 34.357 32.500 -0.084 0.000 1.345 259 K HN 0.921 nan 8.250 nan 0.000 0.432 260 S N 0.922 116.550 115.700 -0.120 0.000 2.648 260 S HA 0.941 5.411 4.470 0.001 0.000 0.305 260 S C -0.148 174.507 174.600 0.092 0.000 1.094 260 S CA -0.476 57.709 58.200 -0.025 0.000 0.983 260 S CB 1.773 64.962 63.200 -0.019 0.000 1.101 260 S HN 0.782 nan 8.310 nan 0.000 0.514 261 G N -0.488 108.373 108.800 0.101 0.000 2.660 261 G HA2 0.526 4.486 3.960 0.001 0.000 0.294 261 G HA3 0.526 4.486 3.960 0.001 0.000 0.294 261 G C 0.351 175.308 174.900 0.095 0.000 1.369 261 G CA -0.350 44.825 45.100 0.126 0.000 0.912 261 G HN 1.515 nan 8.290 nan 0.000 0.479 262 V N -0.741 119.220 119.914 0.078 0.000 3.510 262 V HA 0.216 4.336 4.120 0.001 0.000 0.270 262 V C 1.978 178.147 176.094 0.125 0.000 1.201 262 V CA 1.779 64.119 62.300 0.067 0.000 1.166 262 V CB -0.248 31.614 31.823 0.064 0.000 0.825 262 V HN 0.840 nan 8.190 nan 0.000 0.484 263 G N 0.403 109.316 108.800 0.189 0.000 2.598 263 G HA2 0.319 4.279 3.960 0.001 0.000 0.215 263 G HA3 0.319 4.279 3.960 0.001 0.000 0.215 263 G C 1.305 176.347 174.900 0.237 0.000 1.131 263 G CA 0.519 45.790 45.100 0.285 0.000 0.785 263 G HN 1.572 nan 8.290 nan 0.000 0.539 264 G N -1.746 107.122 108.800 0.115 0.000 2.168 264 G HA2 0.046 4.006 3.960 0.001 0.000 0.197 264 G HA3 0.046 4.006 3.960 0.001 0.000 0.197 264 G C 0.607 175.490 174.900 -0.030 0.000 0.997 264 G CA 0.119 45.230 45.100 0.017 0.000 0.658 264 G HN 1.023 nan 8.290 nan 0.000 0.513 265 G N -0.066 108.730 108.800 -0.008 0.000 2.415 265 G HA2 0.590 4.550 3.960 0.001 0.000 0.269 265 G HA3 0.590 4.550 3.960 0.001 0.000 0.269 265 G C -0.288 174.644 174.900 0.053 0.000 1.209 265 G CA -0.337 44.793 45.100 0.051 0.000 0.835 265 G HN 0.415 nan 8.290 nan 0.000 0.534 266 I N 1.970 122.566 120.570 0.044 0.000 2.499 266 I HA 0.340 4.510 4.170 0.001 0.000 0.288 266 I C -0.862 175.269 176.117 0.024 0.000 1.048 266 I CA -0.822 60.459 61.300 -0.031 0.000 1.062 266 I CB 1.586 39.537 38.000 -0.082 0.000 1.238 266 I HN 0.303 nan 8.210 nan 0.000 0.426 267 L N 6.107 127.321 121.223 -0.015 0.000 2.346 267 L HA 0.939 5.279 4.340 0.001 0.000 0.276 267 L C -0.560 176.333 176.870 0.039 0.000 1.006 267 L CA -0.155 54.707 54.840 0.037 0.000 0.817 267 L CB 1.684 43.763 42.059 0.034 0.000 1.272 267 L HN 0.735 nan 8.230 nan 0.000 0.421 268 A N 3.996 126.887 122.820 0.119 0.000 2.498 268 A HA 0.847 5.167 4.320 0.001 0.000 0.298 268 A C -1.679 175.969 177.584 0.106 0.000 1.075 268 A CA -0.579 51.561 52.037 0.171 0.000 0.714 268 A CB 1.899 21.107 19.000 0.346 0.000 1.299 268 A HN 0.491 nan 8.150 nan 0.000 0.407 269 V N 1.539 121.501 119.914 0.080 0.000 2.448 269 V HA 0.419 4.539 4.120 0.001 0.000 0.295 269 V C -0.484 175.596 176.094 -0.024 0.000 1.025 269 V CA -0.539 61.772 62.300 0.017 0.000 0.859 269 V CB 1.618 33.444 31.823 0.004 0.000 0.988 269 V HN 0.639 nan 8.190 nan 0.000 0.431 270 V N 7.358 127.217 119.914 -0.090 0.000 2.304 270 V HA 0.284 4.404 4.120 0.001 0.000 0.269 270 V C -2.282 173.711 176.094 -0.168 0.000 1.036 270 V CA -2.036 60.153 62.300 -0.185 0.000 0.840 270 V CB 1.140 32.698 31.823 -0.441 0.000 1.036 270 V HN 0.735 nan 8.190 nan 0.000 0.466 271 P HA 0.117 nan 4.420 nan 0.000 0.260 271 P C 1.107 178.346 177.300 -0.101 0.000 1.172 271 P CA 1.459 64.502 63.100 -0.095 0.000 0.760 271 P CB 0.463 32.112 31.700 -0.085 0.000 0.773 272 G N 1.487 110.240 108.800 -0.079 0.000 2.184 272 G HA2 -0.276 3.684 3.960 0.001 0.000 0.264 272 G HA3 -0.276 3.684 3.960 0.001 0.000 0.264 272 G C 0.587 175.439 174.900 -0.080 0.000 0.975 272 G CA 0.343 45.403 45.100 -0.066 0.000 0.642 272 G HN 0.438 nan 8.290 nan 0.000 0.536 273 V N -0.381 119.457 119.914 -0.128 0.000 3.279 273 V HA 0.644 4.765 4.120 0.001 0.000 0.213 273 V C 0.568 176.586 176.094 -0.126 0.000 1.335 273 V CA 1.980 64.183 62.300 -0.162 0.000 1.317 273 V CB 0.400 32.000 31.823 -0.372 0.000 1.209 273 V HN 0.933 nan 8.190 nan 0.000 0.525 274 M N -0.747 118.764 119.600 -0.148 0.000 2.694 274 M HA 0.754 5.234 4.480 0.001 0.000 0.276 274 M C -0.635 175.635 176.300 -0.050 0.000 1.167 274 M CA -0.383 54.873 55.300 -0.072 0.000 0.849 274 M CB 1.764 34.334 32.600 -0.049 0.000 1.705 274 M HN 0.089 nan 8.290 nan 0.000 0.504 275 G N 1.715 110.514 108.800 -0.002 0.000 2.367 275 G HA2 0.744 4.704 3.960 0.001 0.000 0.314 275 G HA3 0.744 4.704 3.960 0.001 0.000 0.314 275 G C -1.123 173.813 174.900 0.060 0.000 1.130 275 G CA -0.822 44.293 45.100 0.024 0.000 0.864 275 G HN 0.703 nan 8.290 nan 0.000 0.486 276 I N 1.230 121.851 120.570 0.084 0.000 2.436 276 I HA 0.628 4.799 4.170 0.001 0.000 0.289 276 I C 0.213 176.410 176.117 0.133 0.000 1.010 276 I CA -0.701 60.671 61.300 0.121 0.000 1.098 276 I CB 2.134 40.220 38.000 0.144 0.000 1.266 276 I HN 0.606 nan 8.210 nan 0.000 0.434 277 A N 4.579 127.485 122.820 0.143 0.000 2.515 277 A HA 1.025 5.345 4.320 0.001 0.000 0.296 277 A C -1.157 176.533 177.584 0.176 0.000 1.094 277 A CA -0.488 51.642 52.037 0.154 0.000 0.718 277 A CB 2.031 21.126 19.000 0.159 0.000 1.307 277 A HN 0.893 nan 8.150 nan 0.000 0.408 278 A N -0.184 122.742 122.820 0.177 0.000 2.602 278 A HA 0.875 5.195 4.320 0.001 0.000 0.290 278 A C -1.654 176.039 177.584 0.181 0.000 1.114 278 A CA -0.352 51.797 52.037 0.186 0.000 0.683 278 A CB 1.122 20.211 19.000 0.148 0.000 1.281 278 A HN 2.145 nan 8.150 nan 0.000 0.416 279 F N 0.284 120.198 119.950 -0.061 0.000 2.615 279 F HA 0.774 5.302 4.527 0.001 0.000 0.312 279 F C -0.786 174.909 175.800 -0.175 0.000 1.119 279 F CA -0.140 57.699 58.000 -0.269 0.000 0.979 279 F CB 1.880 40.589 39.000 -0.484 0.000 1.266 279 F HN 0.930 nan 8.300 nan 0.000 0.444 280 S N 5.924 121.105 115.700 -0.866 0.000 2.570 280 S HA 0.420 4.890 4.470 0.001 0.000 0.286 280 S C -2.571 171.633 174.600 -0.660 0.000 1.143 280 S CA -0.922 56.658 58.200 -1.033 0.000 0.921 280 S CB 1.929 64.844 63.200 -0.476 0.000 1.108 280 S HN 0.427 nan 8.310 nan 0.000 0.456 281 P HA 0.049 nan 4.420 nan 0.000 0.216 281 P C -2.320 174.902 177.300 -0.129 0.000 1.150 281 P CA 0.809 63.783 63.100 -0.210 0.000 0.837 281 P CB -0.864 30.760 31.700 -0.126 0.000 0.786 282 P HA 0.053 nan 4.420 nan 0.000 0.271 282 P C -0.391 176.867 177.300 -0.071 0.000 1.226 282 P CA 0.776 63.825 63.100 -0.085 0.000 0.765 282 P CB 0.173 31.824 31.700 -0.082 0.000 0.835 283 L N 3.028 124.224 121.223 -0.045 0.000 2.331 283 L HA 0.448 4.788 4.340 0.001 0.000 0.275 283 L C 0.950 177.805 176.870 -0.025 0.000 1.022 283 L CA -1.049 53.770 54.840 -0.036 0.000 0.812 283 L CB 1.110 43.150 42.059 -0.030 0.000 1.257 283 L HN 0.347 nan 8.230 nan 0.000 0.435 284 D N 0.155 120.544 120.400 -0.019 0.000 2.414 284 D HA -0.001 4.640 4.640 0.001 0.000 0.259 284 D C 0.561 176.858 176.300 -0.006 0.000 1.269 284 D CA -0.307 53.689 54.000 -0.007 0.000 1.028 284 D CB 0.527 41.330 40.800 0.005 0.000 1.093 284 D HN 0.527 nan 8.370 nan 0.000 0.545 285 E N -1.179 119.024 120.200 0.005 0.000 2.418 285 E HA -0.088 4.262 4.350 0.001 0.000 0.197 285 E C 0.292 176.896 176.600 0.008 0.000 1.026 285 E CA 0.615 57.020 56.400 0.008 0.000 0.862 285 E CB -0.016 29.695 29.700 0.017 0.000 0.799 285 E HN 0.434 nan 8.360 nan 0.000 0.518 286 D N -0.311 120.096 120.400 0.011 0.000 2.342 286 D HA 0.063 4.703 4.640 0.001 0.000 0.221 286 D C 0.897 177.171 176.300 -0.044 0.000 1.101 286 D CA 0.346 54.356 54.000 0.016 0.000 0.837 286 D CB 1.003 41.843 40.800 0.066 0.000 0.938 286 D HN 0.263 nan 8.370 nan 0.000 0.508 287 G N 1.727 110.483 108.800 -0.074 0.000 2.143 287 G HA2 -0.226 3.734 3.960 0.001 0.000 0.249 287 G HA3 -0.226 3.734 3.960 0.001 0.000 0.249 287 G C 0.033 174.896 174.900 -0.060 0.000 0.981 287 G CA -0.413 44.609 45.100 -0.129 0.000 0.665 287 G HN 0.183 nan 8.290 nan 0.000 0.528 288 N N 0.541 119.227 118.700 -0.023 0.000 2.408 288 N HA 0.488 5.229 4.740 0.001 0.000 0.280 288 N C 0.102 175.592 175.510 -0.033 0.000 1.002 288 N CA 0.111 53.149 53.050 -0.020 0.000 0.907 288 N CB 1.720 40.199 38.487 -0.014 0.000 1.161 288 N HN 0.229 nan 8.380 nan 0.000 0.488 289 S N 1.049 116.721 115.700 -0.047 0.000 2.563 289 S HA 0.008 4.479 4.470 0.001 0.000 0.294 289 S C 1.581 176.147 174.600 -0.056 0.000 1.279 289 S CA -0.511 57.651 58.200 -0.065 0.000 1.069 289 S CB 0.282 63.429 63.200 -0.089 0.000 0.828 289 S HN 0.296 nan 8.310 nan 0.000 0.497 290 V N 6.806 126.685 119.914 -0.057 0.000 2.270 290 V HA -0.126 3.994 4.120 0.001 0.000 0.245 290 V C 2.522 178.578 176.094 -0.064 0.000 1.043 290 V CA 1.985 64.259 62.300 -0.044 0.000 1.014 290 V CB -0.623 31.180 31.823 -0.034 0.000 0.645 290 V HN 0.823 nan 8.190 nan 0.000 0.447 291 R N 0.032 120.489 120.500 -0.072 0.000 2.119 291 R HA 0.004 4.344 4.340 0.001 0.000 0.222 291 R C 2.450 178.709 176.300 -0.069 0.000 1.088 291 R CA 1.118 57.178 56.100 -0.065 0.000 0.984 291 R CB -0.759 29.512 30.300 -0.049 0.000 0.884 291 R HN 0.573 nan 8.270 nan 0.000 0.447 292 G N 0.952 109.711 108.800 -0.068 0.000 2.446 292 G HA2 -0.306 3.655 3.960 0.001 0.000 0.217 292 G HA3 -0.306 3.655 3.960 0.001 0.000 0.217 292 G C 1.263 176.169 174.900 0.009 0.000 1.168 292 G CA 0.490 45.573 45.100 -0.029 0.000 0.771 292 G HN 0.303 nan 8.290 nan 0.000 0.551 293 Q N -0.209 119.592 119.800 0.002 0.000 2.050 293 Q HA -0.064 4.276 4.340 0.001 0.000 0.202 293 Q C 2.686 178.740 176.000 0.090 0.000 0.980 293 Q CA 1.147 57.026 55.803 0.127 0.000 0.840 293 Q CB -0.064 28.760 28.738 0.144 0.000 0.898 293 Q HN 0.217 nan 8.270 nan 0.000 0.424 294 K N 0.210 120.502 120.400 -0.180 0.000 2.097 294 K HA -0.037 4.283 4.320 0.001 0.000 0.205 294 K C 1.967 178.265 176.600 -0.503 0.000 1.050 294 K CA 1.045 56.992 56.287 -0.566 0.000 0.938 294 K CB -0.128 31.621 32.500 -1.252 0.000 0.718 294 K HN 0.318 nan 8.250 nan 0.000 0.442 295 M N 0.300 119.773 119.600 -0.212 0.000 2.099 295 M HA -0.149 4.331 4.480 0.001 0.000 0.262 295 M C 2.262 178.626 176.300 0.107 0.000 1.067 295 M CA 1.278 56.606 55.300 0.047 0.000 1.124 295 M CB -0.371 32.316 32.600 0.144 0.000 1.353 295 M HN -0.169 nan 8.290 nan 0.000 0.410 296 V N 0.562 120.562 119.914 0.142 0.000 2.295 296 V HA -0.268 3.853 4.120 0.001 0.000 0.246 296 V C 2.662 178.854 176.094 0.163 0.000 1.049 296 V CA 2.038 64.466 62.300 0.213 0.000 1.024 296 V CB -1.295 30.730 31.823 0.336 0.000 0.648 296 V HN 0.526 nan 8.190 nan 0.000 0.447 297 A N -0.555 122.324 122.820 0.100 0.000 1.908 297 A HA -0.278 4.042 4.320 0.001 0.000 0.218 297 A C 2.575 180.142 177.584 -0.028 0.000 1.181 297 A CA 2.454 54.439 52.037 -0.087 0.000 0.627 297 A CB -0.877 18.018 19.000 -0.175 0.000 0.818 297 A HN 0.505 nan 8.150 nan 0.000 0.445 298 S N -0.713 115.001 115.700 0.023 0.000 2.356 298 S HA -0.140 4.331 4.470 0.001 0.000 0.223 298 S C 1.937 176.596 174.600 0.097 0.000 1.032 298 S CA 1.717 59.983 58.200 0.111 0.000 1.005 298 S CB -0.599 62.763 63.200 0.270 0.000 0.867 298 S HN 0.321 nan 8.310 nan 0.000 0.449 299 V N 2.377 122.360 119.914 0.114 0.000 2.255 299 V HA -0.198 3.922 4.120 0.001 0.000 0.247 299 V C 2.926 179.077 176.094 0.095 0.000 1.051 299 V CA 1.984 64.350 62.300 0.110 0.000 1.018 299 V CB -1.495 30.411 31.823 0.139 0.000 0.641 299 V HN 0.640 nan 8.190 nan 0.000 0.445 300 A N -0.165 122.713 122.820 0.096 0.000 1.908 300 A HA -0.290 4.031 4.320 0.001 0.000 0.218 300 A C 2.244 179.836 177.584 0.013 0.000 1.181 300 A CA 2.417 54.515 52.037 0.101 0.000 0.627 300 A CB -0.498 18.539 19.000 0.062 0.000 0.818 300 A HN 0.510 nan 8.150 nan 0.000 0.445 301 K N -0.138 120.252 120.400 -0.016 0.000 2.025 301 K HA -0.130 4.190 4.320 0.001 0.000 0.207 301 K C 2.199 178.768 176.600 -0.052 0.000 1.049 301 K CA 1.846 58.108 56.287 -0.042 0.000 0.933 301 K CB -0.353 32.129 32.500 -0.029 0.000 0.714 301 K HN 0.606 nan 8.250 nan 0.000 0.438 302 Q N -0.180 119.605 119.800 -0.025 0.000 2.096 302 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 302 Q C 1.839 177.782 176.000 -0.096 0.000 0.982 302 Q CA 1.614 57.395 55.803 -0.037 0.000 0.850 302 Q CB -0.078 28.660 28.738 -0.001 0.000 0.901 302 Q HN 0.334 nan 8.270 nan 0.000 0.422 303 L N -1.299 119.842 121.223 -0.137 0.000 2.509 303 L HA 0.163 4.503 4.340 0.001 0.000 0.222 303 L C 1.036 177.553 176.870 -0.587 0.000 1.123 303 L CA 0.381 55.034 54.840 -0.312 0.000 0.856 303 L CB 0.062 41.982 42.059 -0.232 0.000 0.985 303 L HN 0.419 nan 8.230 nan 0.000 0.456 304 G N -0.455 108.118 108.800 -0.378 0.000 2.149 304 G HA2 -0.294 3.666 3.960 0.001 0.000 0.235 304 G HA3 -0.294 3.666 3.960 0.001 0.000 0.235 304 G C -0.340 174.376 174.900 -0.306 0.000 1.018 304 G CA -0.389 44.524 45.100 -0.312 0.000 0.728 304 G HN 0.208 nan 8.290 nan 0.000 0.508 305 Y N 0.286 120.564 120.300 -0.037 0.000 2.320 305 Y HA 0.715 5.265 4.550 0.000 0.000 0.334 305 Y C 0.584 176.444 175.900 -0.067 0.000 1.055 305 Y CA -1.761 56.312 58.100 -0.044 0.000 1.143 305 Y CB 1.712 40.153 38.460 -0.031 0.000 1.193 305 Y HN 0.232 nan 8.280 nan 0.000 0.477 306 N N 1.239 119.996 118.700 0.096 0.000 2.929 306 N HA 0.025 4.765 4.740 0.001 0.000 0.245 306 N C -0.079 175.377 175.510 -0.090 0.000 1.081 306 N CA -0.188 52.849 53.050 -0.020 0.000 1.048 306 N CB 1.478 39.964 38.487 -0.003 0.000 1.629 306 N HN 0.434 nan 8.380 nan 0.000 0.598 307 V N 1.100 120.847 119.914 -0.278 0.000 3.078 307 V HA 0.147 4.267 4.120 0.001 0.000 0.265 307 V C 0.950 176.809 176.094 -0.392 0.000 1.122 307 V CA 1.185 63.262 62.300 -0.371 0.000 1.141 307 V CB -1.020 30.508 31.823 -0.492 0.000 0.735 307 V HN 0.430 nan 8.190 nan 0.000 0.498 308 F N 1.002 120.950 119.950 -0.004 0.000 2.693 308 F HA 0.456 4.984 4.527 0.001 0.000 0.303 308 F C 1.049 176.838 175.800 -0.018 0.000 1.097 308 F CA -0.706 57.286 58.000 -0.012 0.000 1.330 308 F CB -0.221 38.765 39.000 -0.024 0.000 1.067 308 F HN 0.145 nan 8.300 nan 0.000 0.565 309 K N 0.300 120.753 120.400 0.088 0.000 2.274 309 K HA 0.513 4.833 4.320 0.001 0.000 0.262 309 K C 0.676 177.295 176.600 0.032 0.000 0.961 309 K CA -0.572 55.745 56.287 0.050 0.000 0.833 309 K CB 1.775 34.289 32.500 0.024 0.000 1.102 309 K HN 0.133 nan 8.250 nan 0.000 0.436 310 G N 0.000 108.817 108.800 0.029 0.000 5.446 310 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 310 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 310 G CA 0.000 45.113 45.100 0.021 0.000 0.502 310 G HN 0.000 nan 8.290 nan 0.000 0.925