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 3cxe_1_A DATA FIRST_RESID 25 DATA SEQUENCE EETIPLQTLR cYNDYTSHIT cRWADTQDAQ RLVNVTLIRR VNEDLLEPVS DATA SEQUENCE cDLSDDMPWS AcPHPRcVPR RcVIPCQSFV VTDVDYFSFQ PDRPLGTRLT DATA SEQUENCE VTLTQHVQPP EPRDLQISTD QDHFLLTWSV ALGSPQSHWL SPGDLEFEVV DATA SEQUENCE YKRLQDSWED AAILLSNTSQ ATLGPEHLMP SSTYVARVRT RLAPGSRLSG DATA SEQUENCE RPSKWSPEVC WDSQPGDEAQ PQNLEcFFDG AAVLScSWEV RKEVASSVSF DATA SEQUENCE GLFYKPSPDA GEEEcSPVLR EGLGSLHTRH HcQIPVPDPA THGQYIVSVQ DATA SEQUENCE PRRAEKHIKS SVNIQMAPPS LQVTKDGDSY SLRWETMKMR YEHIDHTFEI DATA SEQUENCE QYRKDTATWK DSKTETLQNA HSMALPALEP STRYWARVRV RTSRTGYNGI DATA SEQUENCE WSEWSEARSW DT 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.608 176.600 0.014 0.000 1.382 25 E CA 0.000 56.407 56.400 0.011 0.000 0.976 25 E CB 0.000 29.706 29.700 0.010 0.000 0.812 26 E N 2.269 122.480 120.200 0.017 0.000 7.468 26 E HA -0.129 4.220 4.350 -0.001 0.000 0.282 26 E C -0.724 175.888 176.600 0.019 0.000 0.816 26 E CA 0.743 57.157 56.400 0.024 0.000 1.479 26 E CB -0.329 29.388 29.700 0.029 0.000 0.915 26 E HN 0.699 nan 8.360 nan 0.000 0.264 27 T N 2.648 117.214 114.554 0.019 0.000 2.906 27 T HA 0.101 4.451 4.350 -0.001 0.000 0.320 27 T C 1.792 176.485 174.700 -0.013 0.000 1.088 27 T CA -0.240 61.858 62.100 -0.003 0.000 1.120 27 T CB 0.508 69.367 68.868 -0.014 0.000 1.000 27 T HN 0.445 nan 8.240 nan 0.000 0.550 28 I N 2.698 123.248 120.570 -0.033 0.000 2.286 28 I HA -0.036 4.133 4.170 -0.001 0.000 0.248 28 I C -0.592 175.499 176.117 -0.043 0.000 1.115 28 I CA 1.067 62.351 61.300 -0.027 0.000 1.392 28 I CB -2.202 35.783 38.000 -0.025 0.000 1.065 28 I HN 0.602 nan 8.210 nan 0.000 0.418 29 P HA -0.082 nan 4.420 nan 0.000 0.219 29 P C 2.176 179.482 177.300 0.009 0.000 1.150 29 P CA 1.111 64.004 63.100 -0.346 0.000 0.814 29 P CB 0.058 30.831 31.700 -1.545 0.000 0.787 30 L N -0.801 120.477 121.223 0.092 0.000 2.027 30 L HA -0.178 4.162 4.340 -0.001 0.000 0.206 30 L C 2.758 179.708 176.870 0.133 0.000 1.074 30 L CA 1.550 56.518 54.840 0.213 0.000 0.745 30 L CB -0.972 41.183 42.059 0.160 0.000 0.898 30 L HN -0.045 nan 8.230 nan 0.000 0.433 31 Q N -0.640 119.207 119.800 0.079 0.000 2.197 31 Q HA -0.221 4.118 4.340 -0.001 0.000 0.207 31 Q C 1.991 178.038 176.000 0.080 0.000 0.984 31 Q CA 2.291 58.131 55.803 0.061 0.000 0.869 31 Q CB -0.016 28.742 28.738 0.033 0.000 0.906 31 Q HN 0.719 nan 8.270 nan 0.000 0.426 32 T N -1.804 112.815 114.554 0.108 0.000 3.266 32 T HA -0.029 4.320 4.350 -0.001 0.000 0.215 32 T C 0.822 175.631 174.700 0.182 0.000 0.957 32 T CA -0.298 61.883 62.100 0.135 0.000 1.730 32 T CB -0.635 68.313 68.868 0.133 0.000 1.427 32 T HN 0.281 nan 8.240 nan 0.000 0.445 33 L N 2.397 123.792 121.223 0.288 0.000 3.429 33 L HA -0.134 4.205 4.340 -0.001 0.000 0.542 33 L C -0.954 175.979 176.870 0.105 0.000 1.002 33 L CA 0.650 55.643 54.840 0.255 0.000 1.149 33 L CB -0.335 41.863 42.059 0.231 0.000 0.936 33 L HN 0.628 nan 8.230 nan 0.000 0.615 34 R N 3.793 124.369 120.500 0.126 0.000 2.621 34 R HA 0.576 4.916 4.340 -0.001 0.000 0.292 34 R C -0.718 175.521 176.300 -0.101 0.000 0.969 34 R CA -0.453 55.620 56.100 -0.045 0.000 0.887 34 R CB 1.839 32.195 30.300 0.092 0.000 1.180 34 R HN 0.532 nan 8.270 nan 0.000 0.450 35 c N 2.783 121.090 118.600 -0.488 0.000 2.441 35 c HA 0.705 5.274 4.570 -0.001 0.000 0.318 35 c C -1.040 172.656 174.090 -0.657 0.000 1.222 35 c CA -0.824 55.283 56.329 -0.368 0.000 1.474 35 c CB 0.411 42.745 42.510 -0.295 0.000 2.125 35 c HN 0.706 nan 8.230 nan 0.000 0.479 36 Y N 2.455 122.650 120.300 -0.174 0.000 2.553 36 Y HA 0.609 5.159 4.550 -0.001 0.000 0.347 36 Y C 0.010 175.870 175.900 -0.067 0.000 1.019 36 Y CA -0.778 57.172 58.100 -0.250 0.000 1.032 36 Y CB 1.596 39.713 38.460 -0.572 0.000 1.284 36 Y HN 0.772 nan 8.280 nan 0.000 0.466 37 N N -0.245 118.509 118.700 0.091 0.000 2.357 37 N HA 0.216 4.955 4.740 -0.001 0.000 0.284 37 N C -0.813 174.689 175.510 -0.014 0.000 1.236 37 N CA -0.914 52.146 53.050 0.017 0.000 0.774 37 N CB 1.544 39.908 38.487 -0.204 0.000 1.534 37 N HN 0.640 nan 8.380 nan 0.000 0.478 38 D N -0.950 119.466 120.400 0.026 0.000 2.325 38 D HA -0.015 4.624 4.640 -0.001 0.000 0.225 38 D C -0.235 176.096 176.300 0.051 0.000 1.096 38 D CA -0.481 53.559 54.000 0.066 0.000 0.844 38 D CB -0.655 40.244 40.800 0.165 0.000 0.925 38 D HN 0.543 nan 8.370 nan 0.000 0.513 39 Y N 0.613 120.675 120.300 -0.396 0.000 3.108 39 Y HA -0.342 4.208 4.550 -0.001 0.000 0.208 39 Y C 0.744 176.650 175.900 0.009 0.000 1.245 39 Y CA 1.189 58.994 58.100 -0.493 0.000 1.171 39 Y CB -1.602 36.714 38.460 -0.241 0.000 1.331 39 Y HN 0.413 nan 8.280 nan 0.000 0.534 40 T N -6.872 107.815 114.554 0.222 0.000 3.320 40 T HA 0.166 4.516 4.350 -0.001 0.000 0.265 40 T C 0.924 175.783 174.700 0.266 0.000 0.835 40 T CA 0.671 62.941 62.100 0.283 0.000 0.839 40 T CB -0.720 68.241 68.868 0.155 0.000 1.241 40 T HN 0.683 nan 8.240 nan 0.000 0.654 41 S N -0.067 115.805 115.700 0.286 0.000 4.193 41 S HA 0.344 4.813 4.470 -0.001 0.000 0.211 41 S C 0.657 175.342 174.600 0.142 0.000 1.162 41 S CA -0.288 57.967 58.200 0.091 0.000 1.039 41 S CB 0.054 63.154 63.200 -0.166 0.000 1.371 41 S HN 0.467 nan 8.310 nan 0.000 0.550 42 H N 1.646 120.853 119.070 0.229 0.000 1.870 42 H HA 0.467 5.022 4.556 -0.001 0.000 0.330 42 H C 0.139 175.624 175.328 0.262 0.000 2.045 42 H CA 0.748 56.918 56.048 0.205 0.000 1.345 42 H CB 0.066 29.920 29.762 0.154 0.000 1.645 42 H HN 0.401 nan 8.280 nan 0.000 0.487 43 I N 0.688 121.492 120.570 0.391 0.000 2.220 43 I HA -0.130 4.039 4.170 -0.001 0.000 0.308 43 I C -0.588 175.701 176.117 0.287 0.000 1.636 43 I CA -0.064 61.423 61.300 0.312 0.000 0.743 43 I CB -0.306 37.910 38.000 0.360 0.000 1.987 43 I HN 0.330 nan 8.210 nan 0.000 0.562 44 T N 2.224 116.959 114.554 0.302 0.000 2.829 44 T HA 0.125 4.475 4.350 -0.001 0.000 0.293 44 T C 0.173 175.113 174.700 0.400 0.000 0.970 44 T CA 0.638 62.928 62.100 0.316 0.000 1.168 44 T CB 0.206 69.287 68.868 0.355 0.000 0.911 44 T HN 0.363 nan 8.240 nan 0.000 0.535 45 c N 4.960 123.715 118.600 0.258 0.000 2.391 45 c HA 0.700 5.269 4.570 -0.001 0.000 0.339 45 c C 0.414 174.623 174.090 0.198 0.000 1.205 45 c CA -0.883 55.577 56.329 0.218 0.000 1.937 45 c CB 0.639 43.176 42.510 0.044 0.000 2.341 45 c HN 0.850 nan 8.230 nan 0.000 0.516 46 R N 2.568 123.213 120.500 0.241 0.000 2.533 46 R HA 0.594 4.933 4.340 -0.001 0.000 0.288 46 R C -1.190 175.242 176.300 0.220 0.000 1.039 46 R CA -0.374 55.759 56.100 0.055 0.000 0.909 46 R CB 1.635 31.774 30.300 -0.268 0.000 1.195 46 R HN 0.935 nan 8.270 nan 0.000 0.438 47 W N 0.813 122.128 121.300 0.025 0.000 3.042 47 W HA 0.850 5.509 4.660 -0.001 0.000 0.342 47 W C -1.819 174.687 176.519 -0.022 0.000 1.240 47 W CA -1.198 56.177 57.345 0.050 0.000 1.166 47 W CB 1.201 30.790 29.460 0.216 0.000 1.469 47 W HN 0.653 nan 8.180 nan 0.000 0.579 48 A N 0.864 123.794 122.820 0.183 0.000 2.532 48 A HA 0.705 5.024 4.320 -0.001 0.000 0.290 48 A C -1.668 175.972 177.584 0.094 0.000 1.143 48 A CA -0.256 51.761 52.037 -0.033 0.000 0.728 48 A CB 2.462 21.429 19.000 -0.056 0.000 1.317 48 A HN 0.571 nan 8.150 nan 0.000 0.414 49 D N -1.447 118.951 120.400 -0.004 0.000 2.801 49 D HA 0.788 5.427 4.640 -0.001 0.000 0.277 49 D C -0.964 175.331 176.300 -0.007 0.000 1.125 49 D CA 0.274 54.290 54.000 0.028 0.000 1.102 49 D CB 2.088 42.907 40.800 0.032 0.000 1.400 49 D HN 0.617 nan 8.370 nan 0.000 0.601 50 T N -0.785 113.768 114.554 -0.002 0.000 2.912 50 T HA 0.289 4.639 4.350 -0.001 0.000 0.299 50 T C 0.699 175.395 174.700 -0.005 0.000 1.052 50 T CA -0.667 61.429 62.100 -0.007 0.000 0.996 50 T CB 1.809 70.676 68.868 -0.001 0.000 1.070 50 T HN 0.237 nan 8.240 nan 0.000 0.465 51 Q N 0.623 120.417 119.800 -0.009 0.000 2.181 51 Q HA -0.180 4.159 4.340 -0.001 0.000 0.205 51 Q C 1.086 177.084 176.000 -0.002 0.000 0.980 51 Q CA 1.850 57.649 55.803 -0.008 0.000 0.862 51 Q CB -0.142 28.590 28.738 -0.010 0.000 0.905 51 Q HN 0.642 nan 8.270 nan 0.000 0.429 52 D N 0.757 121.157 120.400 -0.000 0.000 2.077 52 D HA -0.154 4.486 4.640 -0.001 0.000 0.193 52 D C 1.800 178.102 176.300 0.003 0.000 0.989 52 D CA 1.606 55.608 54.000 0.002 0.000 0.831 52 D CB -0.467 40.335 40.800 0.003 0.000 0.979 52 D HN 0.269 nan 8.370 nan 0.000 0.449 53 A N 0.392 123.215 122.820 0.004 0.000 1.972 53 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 53 A C 2.124 179.714 177.584 0.010 0.000 1.169 53 A CA 1.671 53.711 52.037 0.005 0.000 0.635 53 A CB -0.748 18.253 19.000 0.002 0.000 0.810 53 A HN 0.218 nan 8.150 nan 0.000 0.446 54 Q N -0.564 119.243 119.800 0.011 0.000 2.226 54 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 54 Q C 2.145 178.152 176.000 0.013 0.000 0.975 54 Q CA 1.352 57.165 55.803 0.016 0.000 0.866 54 Q CB -0.096 28.649 28.738 0.012 0.000 0.915 54 Q HN 0.661 nan 8.270 nan 0.000 0.440 55 R N -0.752 119.753 120.500 0.008 0.000 2.159 55 R HA -0.120 4.220 4.340 -0.001 0.000 0.237 55 R C 1.616 177.921 176.300 0.009 0.000 1.131 55 R CA 1.119 57.223 56.100 0.007 0.000 0.982 55 R CB 0.085 30.388 30.300 0.004 0.000 0.868 55 R HN 0.300 nan 8.270 nan 0.000 0.453 56 L N -1.149 120.080 121.223 0.010 0.000 2.515 56 L HA 0.195 4.535 4.340 -0.001 0.000 0.202 56 L C 0.085 176.964 176.870 0.015 0.000 1.056 56 L CA -0.146 54.700 54.840 0.011 0.000 0.847 56 L CB 0.561 42.626 42.059 0.009 0.000 1.131 56 L HN -0.131 nan 8.230 nan 0.000 0.484 57 V N -2.133 117.791 119.914 0.017 0.000 2.638 57 V HA 0.533 4.653 4.120 -0.001 0.000 0.306 57 V C -1.014 175.099 176.094 0.032 0.000 1.052 57 V CA -0.929 61.385 62.300 0.023 0.000 0.885 57 V CB 1.536 33.371 31.823 0.020 0.000 0.999 57 V HN 0.089 nan 8.190 nan 0.000 0.424 58 N N 2.223 120.949 118.700 0.044 0.000 2.498 58 N HA 0.683 5.422 4.740 -0.001 0.000 0.287 58 N C -0.394 175.163 175.510 0.080 0.000 1.097 58 N CA -0.256 52.835 53.050 0.069 0.000 0.973 58 N CB 2.465 40.998 38.487 0.075 0.000 1.153 58 N HN 0.908 nan 8.380 nan 0.000 0.472 59 V N -1.629 118.350 119.914 0.108 0.000 2.715 59 V HA 0.734 4.854 4.120 -0.001 0.000 0.310 59 V C 0.263 176.460 176.094 0.173 0.000 1.054 59 V CA -0.734 61.623 62.300 0.094 0.000 0.928 59 V CB 1.582 33.404 31.823 -0.002 0.000 1.007 59 V HN 0.659 nan 8.190 nan 0.000 0.437 60 T N 3.100 117.746 114.554 0.154 0.000 2.912 60 T HA 0.660 5.009 4.350 -0.001 0.000 0.288 60 T C -0.935 173.826 174.700 0.101 0.000 1.030 60 T CA -0.594 61.613 62.100 0.179 0.000 1.020 60 T CB 1.454 70.405 68.868 0.138 0.000 1.056 60 T HN 0.983 nan 8.240 nan 0.000 0.480 61 L N 4.937 126.190 121.223 0.050 0.000 2.326 61 L HA 0.613 4.953 4.340 -0.001 0.000 0.278 61 L C -1.069 175.727 176.870 -0.124 0.000 1.092 61 L CA -0.467 54.225 54.840 -0.246 0.000 0.810 61 L CB 0.446 42.367 42.059 -0.230 0.000 1.153 61 L HN 0.561 nan 8.230 nan 0.000 0.439 62 I N 5.295 125.746 120.570 -0.198 0.000 2.436 62 I HA 0.431 4.601 4.170 -0.001 0.000 0.289 62 I C 0.018 176.099 176.117 -0.061 0.000 1.010 62 I CA -0.453 60.796 61.300 -0.086 0.000 1.098 62 I CB 1.473 39.419 38.000 -0.090 0.000 1.266 62 I HN 0.676 nan 8.210 nan 0.000 0.434 63 R N 4.325 124.790 120.500 -0.059 0.000 2.368 63 R HA 0.476 4.816 4.340 -0.001 0.000 0.302 63 R C -0.214 175.988 176.300 -0.163 0.000 1.002 63 R CA -0.750 55.220 56.100 -0.217 0.000 0.929 63 R CB 1.122 31.306 30.300 -0.193 0.000 1.073 63 R HN 0.511 nan 8.270 nan 0.000 0.464 64 R N 3.740 124.130 120.500 -0.183 0.000 2.196 64 R HA 0.135 4.474 4.340 -0.001 0.000 0.340 64 R C -0.029 176.217 176.300 -0.089 0.000 1.043 64 R CA -0.152 55.882 56.100 -0.110 0.000 0.883 64 R CB 0.819 31.065 30.300 -0.091 0.000 1.078 64 R HN 0.584 nan 8.270 nan 0.000 0.462 65 V N 3.287 123.154 119.914 -0.078 0.000 2.302 65 V HA 0.028 4.147 4.120 -0.001 0.000 0.243 65 V C 0.626 176.688 176.094 -0.052 0.000 1.036 65 V CA 1.336 63.597 62.300 -0.065 0.000 1.020 65 V CB -0.637 31.151 31.823 -0.057 0.000 0.657 65 V HN 0.853 nan 8.190 nan 0.000 0.453 66 N N -0.503 118.161 118.700 -0.060 0.000 2.976 66 N HA 0.089 4.828 4.740 -0.001 0.000 0.220 66 N C 0.305 175.771 175.510 -0.073 0.000 1.428 66 N CA 0.191 53.206 53.050 -0.057 0.000 0.748 66 N CB 0.772 39.230 38.487 -0.047 0.000 1.484 66 N HN 0.145 nan 8.380 nan 0.000 0.578 67 E N 0.228 120.364 120.200 -0.106 0.000 4.361 67 E HA -0.271 4.079 4.350 -0.001 0.000 0.195 67 E C -0.083 176.458 176.600 -0.099 0.000 1.320 67 E CA 2.594 58.921 56.400 -0.121 0.000 2.239 67 E CB -0.959 28.684 29.700 -0.095 0.000 1.897 67 E HN 0.838 nan 8.360 nan 0.000 0.308 68 D N 1.085 121.441 120.400 -0.073 0.000 3.071 68 D HA 0.360 5.000 4.640 -0.001 0.000 0.259 68 D C 0.346 176.613 176.300 -0.054 0.000 1.331 68 D CA -0.011 53.953 54.000 -0.060 0.000 0.861 68 D CB -0.400 40.371 40.800 -0.048 0.000 1.059 68 D HN 0.216 nan 8.370 nan 0.000 0.486 69 L N 0.434 121.619 121.223 -0.062 0.000 2.737 69 L HA 0.305 4.644 4.340 -0.001 0.000 0.261 69 L C -1.798 175.036 176.870 -0.061 0.000 0.949 69 L CA -0.480 54.327 54.840 -0.054 0.000 0.952 69 L CB 1.418 43.448 42.059 -0.049 0.000 1.337 69 L HN 0.006 nan 8.230 nan 0.000 0.430 70 L N 3.960 125.152 121.223 -0.053 0.000 2.346 70 L HA 0.600 4.940 4.340 -0.001 0.000 0.276 70 L C -0.421 176.425 176.870 -0.040 0.000 1.006 70 L CA -0.509 54.298 54.840 -0.055 0.000 0.817 70 L CB 2.141 44.168 42.059 -0.053 0.000 1.272 70 L HN 0.510 nan 8.230 nan 0.000 0.421 71 E N 3.778 123.954 120.200 -0.039 0.000 2.256 71 E HA 0.441 4.791 4.350 -0.001 0.000 0.267 71 E C -2.564 174.033 176.600 -0.004 0.000 0.892 71 E CA -1.877 54.512 56.400 -0.018 0.000 0.775 71 E CB 2.817 32.507 29.700 -0.016 0.000 1.207 71 E HN 0.255 nan 8.360 nan 0.000 0.420 72 P HA 0.153 nan 4.420 nan 0.000 0.290 72 P C -0.396 176.942 177.300 0.064 0.000 1.276 72 P CA -0.379 62.742 63.100 0.035 0.000 0.808 72 P CB 1.085 32.809 31.700 0.040 0.000 0.966 73 V N 2.378 122.347 119.914 0.092 0.000 2.785 73 V HA 0.280 4.399 4.120 -0.001 0.000 0.300 73 V C 1.020 177.204 176.094 0.149 0.000 1.062 73 V CA -0.046 62.336 62.300 0.137 0.000 1.029 73 V CB 1.360 33.294 31.823 0.185 0.000 1.024 73 V HN 0.673 nan 8.190 nan 0.000 0.477 74 S N 3.178 118.965 115.700 0.146 0.000 2.475 74 S HA 0.295 4.765 4.470 -0.001 0.000 0.249 74 S C -0.300 174.387 174.600 0.145 0.000 1.298 74 S CA -0.668 57.613 58.200 0.135 0.000 1.125 74 S CB -0.423 62.837 63.200 0.099 0.000 1.054 74 S HN 0.767 nan 8.310 nan 0.000 0.484 75 c N 3.705 122.418 118.600 0.189 0.000 2.534 75 c HA 0.626 5.196 4.570 -0.001 0.000 0.385 75 c C 0.215 174.342 174.090 0.061 0.000 1.264 75 c CA -0.668 55.751 56.329 0.150 0.000 2.342 75 c CB 0.155 42.814 42.510 0.249 0.000 2.564 75 c HN 0.741 nan 8.230 nan 0.000 0.603 76 D N 0.504 120.899 120.400 -0.008 0.000 2.419 76 D HA 0.432 5.072 4.640 -0.001 0.000 0.234 76 D C -0.334 175.901 176.300 -0.107 0.000 1.014 76 D CA -0.531 53.446 54.000 -0.039 0.000 0.919 76 D CB 0.709 41.492 40.800 -0.028 0.000 1.366 76 D HN 0.292 nan 8.370 nan 0.000 0.490 77 L N 0.918 122.079 121.223 -0.103 0.000 2.485 77 L HA 0.175 4.514 4.340 -0.001 0.000 0.275 77 L C 0.766 177.551 176.870 -0.143 0.000 1.207 77 L CA 0.653 55.408 54.840 -0.141 0.000 0.855 77 L CB 0.650 42.648 42.059 -0.102 0.000 1.114 77 L HN 0.377 nan 8.230 nan 0.000 0.485 78 S N 0.955 116.547 115.700 -0.179 0.000 2.599 78 S HA 0.268 4.737 4.470 -0.001 0.000 0.287 78 S C 0.174 174.686 174.600 -0.147 0.000 1.105 78 S CA -0.704 57.398 58.200 -0.162 0.000 0.899 78 S CB 1.868 64.947 63.200 -0.201 0.000 1.100 78 S HN 0.628 nan 8.310 nan 0.000 0.482 79 D N 1.350 121.677 120.400 -0.122 0.000 2.340 79 D HA 0.217 4.856 4.640 -0.001 0.000 0.220 79 D C -0.620 175.617 176.300 -0.105 0.000 1.039 79 D CA 0.621 54.561 54.000 -0.100 0.000 0.866 79 D CB 0.071 40.824 40.800 -0.079 0.000 0.913 79 D HN 0.746 nan 8.370 nan 0.000 0.523 80 D N -1.628 118.691 120.400 -0.135 0.000 2.710 80 D HA 0.175 4.815 4.640 -0.001 0.000 0.276 80 D C -0.620 175.576 176.300 -0.173 0.000 1.267 80 D CA -0.598 53.323 54.000 -0.131 0.000 0.772 80 D CB 0.604 41.336 40.800 -0.113 0.000 1.299 80 D HN -0.304 nan 8.370 nan 0.000 0.421 81 M N 1.168 120.686 119.600 -0.137 0.000 2.389 81 M HA 0.242 4.721 4.480 -0.001 0.000 0.206 81 M C -2.195 174.050 176.300 -0.092 0.000 0.976 81 M CA -1.338 53.883 55.300 -0.131 0.000 0.648 81 M CB 1.218 33.776 32.600 -0.069 0.000 1.474 81 M HN 0.351 nan 8.290 nan 0.000 0.398 82 P HA 0.042 nan 4.420 nan 0.000 0.249 82 P C 0.621 178.026 177.300 0.176 0.000 1.229 82 P CA 0.662 63.726 63.100 -0.059 0.000 0.788 82 P CB 0.243 31.846 31.700 -0.162 0.000 1.072 83 W N 1.000 122.336 121.300 0.060 0.000 2.975 83 W HA 0.263 4.923 4.660 -0.001 0.000 0.316 83 W C 0.423 176.994 176.519 0.087 0.000 1.131 83 W CA 0.050 57.462 57.345 0.112 0.000 1.624 83 W CB -0.264 29.322 29.460 0.211 0.000 1.038 83 W HN -0.024 nan 8.180 nan 0.000 0.571 84 S N -1.059 114.787 115.700 0.243 0.000 2.595 84 S HA 0.753 5.222 4.470 -0.001 0.000 0.270 84 S C -0.826 173.822 174.600 0.080 0.000 1.145 84 S CA -0.953 57.335 58.200 0.146 0.000 0.825 84 S CB 1.717 65.004 63.200 0.145 0.000 1.107 84 S HN 0.047 nan 8.310 nan 0.000 0.461 85 A N -0.006 122.843 122.820 0.048 0.000 2.279 85 A HA 0.786 5.105 4.320 -0.001 0.000 0.303 85 A C -0.083 177.498 177.584 -0.004 0.000 1.108 85 A CA -0.667 51.379 52.037 0.015 0.000 0.830 85 A CB 0.682 19.681 19.000 -0.001 0.000 1.106 85 A HN 1.205 nan 8.150 nan 0.000 0.493 86 c N 1.530 120.118 118.600 -0.020 0.000 2.355 86 c HA 0.628 5.197 4.570 -0.001 0.000 0.332 86 c C -1.862 172.180 174.090 -0.080 0.000 1.255 86 c CA -1.393 54.919 56.329 -0.028 0.000 1.792 86 c CB 0.688 43.191 42.510 -0.011 0.000 2.300 86 c HN 0.718 nan 8.230 nan 0.000 0.515 87 P HA 0.140 nan 4.420 nan 0.000 0.285 87 P C 0.220 177.420 177.300 -0.168 0.000 1.521 87 P CA 0.981 63.958 63.100 -0.206 0.000 0.792 87 P CB -0.234 31.402 31.700 -0.107 0.000 1.613 88 H N -5.880 113.189 119.070 -0.001 0.000 4.438 88 H HA -0.078 4.477 4.556 -0.001 0.000 0.108 88 H C -1.483 173.841 175.328 -0.008 0.000 0.618 88 H CA 0.201 56.247 56.048 -0.004 0.000 1.129 88 H CB -2.928 26.832 29.762 -0.002 0.000 0.475 88 H HN 0.320 nan 8.280 nan 0.000 0.721 89 P HA 0.264 nan 4.420 nan 0.000 0.272 89 P C 0.132 177.450 177.300 0.030 0.000 1.230 89 P CA -0.297 62.837 63.100 0.056 0.000 0.788 89 P CB 0.546 32.267 31.700 0.035 0.000 0.949 90 R N 0.903 121.411 120.500 0.014 0.000 2.816 90 R HA 0.029 4.368 4.340 -0.001 0.000 0.344 90 R C -0.452 175.841 176.300 -0.012 0.000 1.065 90 R CA 0.406 56.505 56.100 -0.001 0.000 0.995 90 R CB -1.624 28.672 30.300 -0.007 0.000 0.984 90 R HN 0.433 nan 8.270 nan 0.000 0.435 91 c N 2.307 120.897 118.600 -0.018 0.000 2.536 91 c HA 0.264 4.833 4.570 -0.001 0.000 0.396 91 c C 0.588 174.640 174.090 -0.064 0.000 1.279 91 c CA -0.869 55.438 56.329 -0.036 0.000 2.148 91 c CB 0.907 43.395 42.510 -0.036 0.000 2.584 91 c HN 0.455 nan 8.230 nan 0.000 0.579 92 V N 5.663 125.526 119.914 -0.086 0.000 2.220 92 V HA 0.223 4.342 4.120 -0.001 0.000 0.265 92 V C -2.198 173.760 176.094 -0.227 0.000 1.078 92 V CA -1.054 61.169 62.300 -0.128 0.000 0.872 92 V CB 0.275 32.036 31.823 -0.105 0.000 1.121 92 V HN 0.765 nan 8.190 nan 0.000 0.460 93 P HA 0.375 nan 4.420 nan 0.000 0.276 93 P C -0.339 176.711 177.300 -0.416 0.000 1.230 93 P CA -0.241 62.671 63.100 -0.314 0.000 0.776 93 P CB 0.889 32.458 31.700 -0.218 0.000 0.888 94 R N 2.377 122.494 120.500 -0.640 0.000 2.875 94 R HA 0.685 5.024 4.340 -0.001 0.000 0.251 94 R C -0.079 175.957 176.300 -0.440 0.000 1.123 94 R CA -0.937 54.798 56.100 -0.609 0.000 1.064 94 R CB 1.316 31.035 30.300 -0.970 0.000 1.205 94 R HN 0.497 nan 8.270 nan 0.000 0.503 95 R N 0.244 120.572 120.500 -0.287 0.000 2.564 95 R HA 0.491 4.830 4.340 -0.001 0.000 0.284 95 R C -1.650 174.620 176.300 -0.050 0.000 1.031 95 R CA -0.434 55.558 56.100 -0.180 0.000 0.904 95 R CB 1.215 31.404 30.300 -0.185 0.000 1.199 95 R HN 0.811 nan 8.270 nan 0.000 0.443 96 c N 3.046 121.674 118.600 0.048 0.000 2.626 96 c HA 0.690 5.260 4.570 -0.001 0.000 0.310 96 c C -0.309 173.865 174.090 0.140 0.000 1.191 96 c CA -1.008 55.394 56.329 0.121 0.000 1.517 96 c CB 1.227 43.866 42.510 0.216 0.000 2.102 96 c HN 0.528 nan 8.230 nan 0.000 0.479 97 V N 1.265 121.267 119.914 0.147 0.000 2.417 97 V HA 0.601 4.721 4.120 -0.001 0.000 0.291 97 V C -0.425 175.791 176.094 0.203 0.000 1.024 97 V CA -0.449 61.967 62.300 0.194 0.000 0.861 97 V CB 1.124 33.068 31.823 0.201 0.000 0.985 97 V HN 0.807 nan 8.190 nan 0.000 0.436 98 I N 6.771 127.481 120.570 0.233 0.000 2.382 98 I HA 0.391 4.561 4.170 -0.001 0.000 0.285 98 I C -2.296 173.932 176.117 0.185 0.000 1.007 98 I CA -2.026 59.395 61.300 0.200 0.000 1.142 98 I CB 2.471 40.611 38.000 0.234 0.000 1.289 98 I HN 0.438 nan 8.210 nan 0.000 0.453 99 P HA 0.154 nan 4.420 nan 0.000 0.271 99 P C -0.766 176.545 177.300 0.019 0.000 1.216 99 P CA -0.163 62.968 63.100 0.051 0.000 0.776 99 P CB 1.044 32.752 31.700 0.015 0.000 0.881 100 C N 2.067 121.356 119.300 -0.019 0.000 2.971 100 C HA 0.325 4.785 4.460 -0.001 0.000 0.310 100 C C 1.693 176.570 174.990 -0.189 0.000 1.285 100 C CA -0.292 58.631 59.018 -0.159 0.000 1.593 100 C CB 2.118 29.645 27.740 -0.354 0.000 2.076 100 C HN 0.588 nan 8.230 nan 0.000 0.472 101 Q N 0.525 120.170 119.800 -0.258 0.000 2.392 101 Q HA 0.200 4.539 4.340 -0.001 0.000 0.219 101 Q C 0.298 176.144 176.000 -0.258 0.000 0.895 101 Q CA 0.565 56.250 55.803 -0.197 0.000 0.929 101 Q CB 0.435 29.085 28.738 -0.147 0.000 1.077 101 Q HN 0.875 nan 8.270 nan 0.000 0.532 102 S N -0.870 114.537 115.700 -0.489 0.000 2.595 102 S HA 0.663 5.132 4.470 -0.001 0.000 0.270 102 S C -1.252 172.826 174.600 -0.870 0.000 1.145 102 S CA -0.925 56.990 58.200 -0.476 0.000 0.825 102 S CB 0.984 64.032 63.200 -0.253 0.000 1.107 102 S HN 0.113 nan 8.310 nan 0.000 0.461 103 F N -0.593 119.170 119.950 -0.312 0.000 2.650 103 F HA 0.888 5.414 4.527 -0.001 0.000 0.320 103 F C -0.671 174.928 175.800 -0.334 0.000 1.091 103 F CA -0.781 56.947 58.000 -0.454 0.000 0.962 103 F CB 2.328 40.710 39.000 -1.029 0.000 1.363 103 F HN 0.650 nan 8.300 nan 0.000 0.482 104 V N -0.509 119.432 119.914 0.044 0.000 3.167 104 V HA 0.143 4.263 4.120 -0.001 0.000 0.293 104 V C 0.354 176.602 176.094 0.256 0.000 1.379 104 V CA -1.100 61.291 62.300 0.152 0.000 1.019 104 V CB 1.106 32.969 31.823 0.067 0.000 1.115 104 V HN 0.763 nan 8.190 nan 0.000 0.442 105 V N -1.039 119.015 119.914 0.233 0.000 2.794 105 V HA -0.183 3.936 4.120 -0.001 0.000 0.260 105 V C 1.905 178.069 176.094 0.117 0.000 1.103 105 V CA 2.653 65.056 62.300 0.172 0.000 1.125 105 V CB -1.407 30.474 31.823 0.097 0.000 0.702 105 V HN 1.251 nan 8.190 nan 0.000 0.494 106 T N -3.558 111.055 114.554 0.099 0.000 3.015 106 T HA 0.104 4.453 4.350 -0.001 0.000 0.250 106 T C 0.496 175.231 174.700 0.059 0.000 1.057 106 T CA 0.144 62.282 62.100 0.064 0.000 1.066 106 T CB -0.450 68.446 68.868 0.047 0.000 0.959 106 T HN 0.412 nan 8.240 nan 0.000 0.488 107 D N 1.706 122.153 120.400 0.078 0.000 2.581 107 D HA 0.285 4.924 4.640 -0.001 0.000 0.238 107 D C -0.839 175.489 176.300 0.047 0.000 1.145 107 D CA 0.497 54.536 54.000 0.064 0.000 0.866 107 D CB 0.877 41.737 40.800 0.099 0.000 1.151 107 D HN 0.152 nan 8.370 nan 0.000 0.500 108 V N 4.607 124.509 119.914 -0.020 0.000 2.462 108 V HA 0.123 4.242 4.120 -0.001 0.000 0.288 108 V C -0.092 175.828 176.094 -0.290 0.000 1.020 108 V CA -0.909 61.306 62.300 -0.142 0.000 0.857 108 V CB 1.837 33.545 31.823 -0.192 0.000 1.013 108 V HN 0.449 nan 8.190 nan 0.000 0.431 109 D N 3.140 123.379 120.400 -0.269 0.000 2.344 109 D HA 0.361 5.000 4.640 -0.001 0.000 0.244 109 D C -1.123 174.827 176.300 -0.583 0.000 1.134 109 D CA 0.207 53.994 54.000 -0.354 0.000 0.930 109 D CB 1.703 42.299 40.800 -0.341 0.000 1.175 109 D HN 0.446 nan 8.370 nan 0.000 0.437 110 Y N 0.542 120.596 120.300 -0.409 0.000 2.332 110 Y HA 0.308 4.857 4.550 -0.001 0.000 0.326 110 Y C -0.414 175.225 175.900 -0.436 0.000 0.978 110 Y CA -0.870 57.054 58.100 -0.293 0.000 1.205 110 Y CB 0.953 39.308 38.460 -0.175 0.000 1.131 110 Y HN 0.143 nan 8.280 nan 0.000 0.462 111 F N 1.879 121.818 119.950 -0.018 0.000 2.450 111 F HA 0.706 5.233 4.527 -0.001 0.000 0.332 111 F C 0.199 175.869 175.800 -0.217 0.000 1.093 111 F CA -0.629 57.273 58.000 -0.165 0.000 1.003 111 F CB 2.057 40.910 39.000 -0.245 0.000 1.151 111 F HN 0.385 nan 8.300 nan 0.000 0.474 112 S N 1.430 117.034 115.700 -0.161 0.000 2.546 112 S HA 0.764 5.233 4.470 -0.001 0.000 0.274 112 S C -1.262 173.073 174.600 -0.443 0.000 1.121 112 S CA -0.881 57.191 58.200 -0.213 0.000 0.887 112 S CB 1.342 64.489 63.200 -0.088 0.000 1.094 112 S HN 0.339 nan 8.310 nan 0.000 0.474 113 F N 1.036 120.917 119.950 -0.115 0.000 2.450 113 F HA 0.752 5.279 4.527 -0.001 0.000 0.328 113 F C 0.497 176.236 175.800 -0.102 0.000 1.068 113 F CA -0.465 57.427 58.000 -0.181 0.000 1.007 113 F CB 1.666 40.502 39.000 -0.273 0.000 1.251 113 F HN 0.755 nan 8.300 nan 0.000 0.492 114 Q N 2.747 122.627 119.800 0.133 0.000 2.378 114 Q HA 0.337 4.677 4.340 -0.001 0.000 0.262 114 Q C -3.100 172.938 176.000 0.062 0.000 0.978 114 Q CA -1.987 53.856 55.803 0.066 0.000 0.918 114 Q CB 2.978 31.735 28.738 0.032 0.000 1.415 114 Q HN 0.175 nan 8.270 nan 0.000 0.409 115 P HA 0.081 nan 4.420 nan 0.000 0.276 115 P C -0.085 177.240 177.300 0.041 0.000 1.244 115 P CA -0.022 63.103 63.100 0.042 0.000 0.801 115 P CB 0.910 32.628 31.700 0.030 0.000 1.006 116 D N 2.569 122.995 120.400 0.043 0.000 2.095 116 D HA -0.167 4.472 4.640 -0.001 0.000 0.192 116 D C 0.584 176.901 176.300 0.029 0.000 0.990 116 D CA 1.441 55.465 54.000 0.040 0.000 0.836 116 D CB -0.615 40.209 40.800 0.040 0.000 0.979 116 D HN 0.343 nan 8.370 nan 0.000 0.447 117 R N 0.972 121.486 120.500 0.024 0.000 2.783 117 R HA 0.355 4.695 4.340 -0.001 0.000 0.276 117 R C -2.074 174.236 176.300 0.017 0.000 1.223 117 R CA -1.069 55.042 56.100 0.019 0.000 1.173 117 R CB -0.321 29.989 30.300 0.016 0.000 1.157 117 R HN 0.241 nan 8.270 nan 0.000 0.600 118 P HA 0.326 nan 4.420 nan 0.000 0.294 118 P C -1.087 176.219 177.300 0.010 0.000 1.294 118 P CA -0.278 62.829 63.100 0.011 0.000 0.827 118 P CB 0.873 32.578 31.700 0.008 0.000 0.992 119 L N 2.242 123.471 121.223 0.010 0.000 2.386 119 L HA 0.927 5.267 4.340 -0.001 0.000 0.271 119 L C 0.534 177.408 176.870 0.007 0.000 0.993 119 L CA -0.262 54.583 54.840 0.009 0.000 0.819 119 L CB 2.334 44.399 42.059 0.010 0.000 1.294 119 L HN 0.662 nan 8.230 nan 0.000 0.414 120 G N 0.720 109.524 108.800 0.006 0.000 2.324 120 G HA2 0.511 4.471 3.960 -0.001 0.000 0.293 120 G HA3 0.511 4.471 3.960 -0.001 0.000 0.293 120 G C -1.470 173.432 174.900 0.004 0.000 1.297 120 G CA -0.246 44.856 45.100 0.004 0.000 0.853 120 G HN 0.559 nan 8.290 nan 0.000 0.535 121 T N -1.698 112.858 114.554 0.004 0.000 2.923 121 T HA 0.753 5.103 4.350 -0.001 0.000 0.311 121 T C -0.412 174.289 174.700 0.002 0.000 1.183 121 T CA -0.821 61.282 62.100 0.004 0.000 1.020 121 T CB 2.686 71.559 68.868 0.007 0.000 1.165 121 T HN 0.758 nan 8.240 nan 0.000 0.482 122 R N 1.123 121.624 120.500 0.002 0.000 2.643 122 R HA 0.893 5.232 4.340 -0.001 0.000 0.272 122 R C -1.391 174.910 176.300 0.002 0.000 0.995 122 R CA -1.018 55.082 56.100 -0.001 0.000 1.032 122 R CB 1.118 31.417 30.300 -0.002 0.000 1.126 122 R HN 0.775 nan 8.270 nan 0.000 0.505 123 L N 0.595 121.815 121.223 -0.005 0.000 2.506 123 L HA 0.414 4.753 4.340 -0.001 0.000 0.257 123 L C -1.505 175.347 176.870 -0.029 0.000 0.964 123 L CA -0.383 54.456 54.840 -0.002 0.000 0.836 123 L CB 2.867 44.932 42.059 0.011 0.000 1.384 123 L HN 0.639 nan 8.230 nan 0.000 0.410 124 T N 3.041 117.576 114.554 -0.033 0.000 3.155 124 T HA 0.342 4.691 4.350 -0.001 0.000 0.384 124 T C -0.591 174.033 174.700 -0.127 0.000 1.351 124 T CA -0.266 61.800 62.100 -0.057 0.000 1.198 124 T CB 0.577 69.432 68.868 -0.020 0.000 1.106 124 T HN 0.287 nan 8.240 nan 0.000 0.564 125 V N 3.713 123.487 119.914 -0.234 0.000 2.427 125 V HA 0.275 4.394 4.120 -0.001 0.000 0.268 125 V C 0.868 176.822 176.094 -0.233 0.000 1.046 125 V CA -0.760 61.256 62.300 -0.474 0.000 0.970 125 V CB 0.004 31.537 31.823 -0.483 0.000 1.001 125 V HN 0.832 nan 8.190 nan 0.000 0.476 126 T N 4.370 118.838 114.554 -0.143 0.000 2.762 126 T HA 0.444 4.793 4.350 -0.001 0.000 0.303 126 T C 1.168 175.914 174.700 0.076 0.000 0.977 126 T CA -0.606 61.497 62.100 0.006 0.000 0.961 126 T CB 0.789 69.694 68.868 0.060 0.000 0.944 126 T HN 0.425 nan 8.240 nan 0.000 0.481 127 L N 2.153 123.425 121.223 0.083 0.000 2.351 127 L HA -0.102 4.237 4.340 -0.001 0.000 0.220 127 L C 2.345 179.422 176.870 0.345 0.000 1.127 127 L CA 1.100 56.019 54.840 0.131 0.000 0.786 127 L CB -1.213 40.870 42.059 0.039 0.000 0.914 127 L HN 0.754 nan 8.230 nan 0.000 0.443 128 T N -4.298 110.463 114.554 0.345 0.000 3.107 128 T HA 0.035 4.384 4.350 -0.001 0.000 0.249 128 T C 1.556 176.369 174.700 0.189 0.000 1.096 128 T CA 0.114 62.394 62.100 0.301 0.000 1.012 128 T CB 0.437 69.377 68.868 0.119 0.000 0.977 128 T HN 0.387 nan 8.240 nan 0.000 0.527 129 Q N 0.330 120.262 119.800 0.220 0.000 2.462 129 Q HA 0.133 4.472 4.340 -0.001 0.000 0.224 129 Q C 0.411 176.523 176.000 0.186 0.000 0.911 129 Q CA 0.344 56.264 55.803 0.194 0.000 0.925 129 Q CB 0.423 29.297 28.738 0.227 0.000 1.063 129 Q HN 0.677 nan 8.270 nan 0.000 0.572 130 H N 0.997 120.099 119.070 0.053 0.000 2.820 130 H HA 0.273 4.829 4.556 -0.001 0.000 0.248 130 H C -1.038 174.312 175.328 0.037 0.000 1.714 130 H CA -0.347 55.720 56.048 0.032 0.000 1.334 130 H CB 0.161 29.932 29.762 0.015 0.000 1.693 130 H HN -0.075 nan 8.280 nan 0.000 0.548 131 V N 2.834 122.823 119.914 0.125 0.000 2.443 131 V HA 0.109 4.229 4.120 -0.001 0.000 0.293 131 V C 0.051 176.171 176.094 0.042 0.000 1.021 131 V CA -0.824 61.538 62.300 0.103 0.000 0.848 131 V CB 2.152 34.080 31.823 0.174 0.000 0.998 131 V HN 0.646 nan 8.190 nan 0.000 0.424 132 Q N 6.695 126.508 119.800 0.021 0.000 2.509 132 Q HA 0.381 4.721 4.340 -0.001 0.000 0.236 132 Q C -2.275 173.718 176.000 -0.011 0.000 1.073 132 Q CA -1.690 54.105 55.803 -0.013 0.000 0.867 132 Q CB 1.512 30.236 28.738 -0.022 0.000 1.181 132 Q HN 0.600 nan 8.270 nan 0.000 0.526 133 P HA 0.163 nan 4.420 nan 0.000 0.270 133 P C -2.575 174.727 177.300 0.004 0.000 1.223 133 P CA -1.035 62.068 63.100 0.006 0.000 0.785 133 P CB -0.136 31.558 31.700 -0.010 0.000 0.923 134 P HA 0.049 nan 4.420 nan 0.000 0.269 134 P C -0.243 177.089 177.300 0.054 0.000 1.217 134 P CA 0.236 63.362 63.100 0.043 0.000 0.783 134 P CB 0.248 31.989 31.700 0.069 0.000 0.898 135 E N 2.716 122.942 120.200 0.043 0.000 2.151 135 E HA 0.367 4.716 4.350 -0.001 0.000 0.275 135 E C -2.410 174.232 176.600 0.070 0.000 0.936 135 E CA -2.664 53.756 56.400 0.033 0.000 0.777 135 E CB 0.372 30.065 29.700 -0.011 0.000 1.108 135 E HN 0.220 nan 8.360 nan 0.000 0.401 136 P HA -0.141 nan 4.420 nan 0.000 0.268 136 P C -0.674 176.680 177.300 0.090 0.000 1.171 136 P CA 0.378 63.531 63.100 0.088 0.000 0.761 136 P CB 0.383 31.979 31.700 -0.173 0.000 0.786 137 R N 1.640 122.226 120.500 0.143 0.000 2.930 137 R HA 0.240 4.579 4.340 -0.001 0.000 0.257 137 R C 0.118 176.502 176.300 0.141 0.000 1.107 137 R CA -0.764 55.405 56.100 0.115 0.000 0.999 137 R CB 0.264 30.623 30.300 0.098 0.000 1.209 137 R HN 0.389 nan 8.270 nan 0.000 0.486 138 D N 0.029 120.494 120.400 0.107 0.000 2.955 138 D HA -0.214 4.426 4.640 -0.001 0.000 0.226 138 D C -0.056 176.320 176.300 0.127 0.000 1.178 138 D CA 0.619 54.679 54.000 0.101 0.000 0.808 138 D CB -1.363 39.487 40.800 0.084 0.000 1.099 138 D HN 0.356 nan 8.370 nan 0.000 0.421 139 L N 0.373 121.683 121.223 0.146 0.000 2.825 139 L HA -0.149 4.191 4.340 -0.001 0.000 0.278 139 L C 0.916 177.863 176.870 0.129 0.000 1.125 139 L CA 1.235 56.174 54.840 0.165 0.000 1.023 139 L CB -0.019 42.110 42.059 0.117 0.000 1.377 139 L HN 0.123 nan 8.230 nan 0.000 0.471 140 Q N 3.890 123.759 119.800 0.116 0.000 2.378 140 Q HA 0.639 4.978 4.340 -0.001 0.000 0.276 140 Q C -0.931 175.087 176.000 0.030 0.000 1.083 140 Q CA -0.969 54.876 55.803 0.071 0.000 0.856 140 Q CB 3.145 31.912 28.738 0.048 0.000 1.383 140 Q HN 0.476 nan 8.270 nan 0.000 0.458 141 I N 1.024 121.597 120.570 0.006 0.000 2.619 141 I HA 0.349 4.519 4.170 -0.001 0.000 0.292 141 I C -1.057 175.050 176.117 -0.018 0.000 1.100 141 I CA -0.374 60.881 61.300 -0.075 0.000 1.043 141 I CB 2.299 40.194 38.000 -0.176 0.000 1.239 141 I HN 0.551 nan 8.210 nan 0.000 0.420 142 S N 2.559 118.238 115.700 -0.036 0.000 2.536 142 S HA 0.564 5.033 4.470 -0.001 0.000 0.287 142 S C -0.290 174.274 174.600 -0.060 0.000 1.101 142 S CA -0.766 57.423 58.200 -0.017 0.000 0.950 142 S CB 2.075 65.254 63.200 -0.034 0.000 1.056 142 S HN 0.654 nan 8.310 nan 0.000 0.481 143 T N -0.552 113.962 114.554 -0.067 0.000 2.733 143 T HA 0.488 4.837 4.350 -0.001 0.000 0.294 143 T C -1.064 173.514 174.700 -0.203 0.000 0.956 143 T CA -0.641 61.324 62.100 -0.225 0.000 0.987 143 T CB 0.741 69.546 68.868 -0.105 0.000 0.920 143 T HN 0.448 nan 8.240 nan 0.000 0.470 144 D N 3.706 123.946 120.400 -0.267 0.000 2.472 144 D HA 0.203 4.843 4.640 -0.001 0.000 0.234 144 D C 0.915 177.130 176.300 -0.141 0.000 1.088 144 D CA 0.041 53.949 54.000 -0.154 0.000 0.882 144 D CB 0.403 41.135 40.800 -0.113 0.000 1.037 144 D HN 0.568 nan 8.370 nan 0.000 0.520 145 Q N 2.133 121.868 119.800 -0.109 0.000 2.341 145 Q HA -0.274 4.065 4.340 -0.001 0.000 0.431 145 Q C 0.422 176.343 176.000 -0.131 0.000 0.591 145 Q CA 2.170 57.931 55.803 -0.070 0.000 0.966 145 Q CB -1.249 27.484 28.738 -0.008 0.000 2.454 145 Q HN 0.787 nan 8.270 nan 0.000 0.956 146 D N 1.319 121.685 120.400 -0.056 0.000 2.395 146 D HA 0.139 4.779 4.640 -0.001 0.000 0.226 146 D C -0.148 175.991 176.300 -0.267 0.000 1.146 146 D CA 0.216 54.157 54.000 -0.098 0.000 0.830 146 D CB -0.231 40.561 40.800 -0.015 0.000 0.958 146 D HN 0.338 nan 8.370 nan 0.000 0.501 147 H N -0.831 118.027 119.070 -0.354 0.000 2.679 147 H HA 0.552 5.108 4.556 -0.001 0.000 0.367 147 H C -1.164 173.745 175.328 -0.699 0.000 1.162 147 H CA -0.600 55.267 56.048 -0.301 0.000 1.181 147 H CB 1.482 31.163 29.762 -0.136 0.000 1.693 147 H HN -0.140 nan 8.280 nan 0.000 0.538 148 F N 1.541 121.505 119.950 0.023 0.000 2.518 148 F HA 0.347 4.873 4.527 -0.001 0.000 0.323 148 F C -0.706 174.972 175.800 -0.204 0.000 1.129 148 F CA -0.635 57.263 58.000 -0.171 0.000 0.920 148 F CB 1.331 40.090 39.000 -0.400 0.000 1.160 148 F HN 0.168 nan 8.300 nan 0.000 0.440 149 L N 4.916 126.097 121.223 -0.070 0.000 2.283 149 L HA 0.424 4.763 4.340 -0.001 0.000 0.281 149 L C -1.041 175.769 176.870 -0.100 0.000 1.033 149 L CA -0.768 54.023 54.840 -0.083 0.000 0.848 149 L CB 0.923 42.934 42.059 -0.080 0.000 1.226 149 L HN 0.456 nan 8.230 nan 0.000 0.429 150 L N 4.876 126.048 121.223 -0.086 0.000 2.265 150 L HA 0.594 4.934 4.340 -0.001 0.000 0.288 150 L C -0.020 176.902 176.870 0.085 0.000 1.058 150 L CA 0.359 55.194 54.840 -0.008 0.000 0.809 150 L CB 1.243 43.314 42.059 0.021 0.000 1.179 150 L HN 0.579 nan 8.230 nan 0.000 0.429 151 T N 1.486 116.110 114.554 0.116 0.000 2.906 151 T HA 0.795 5.145 4.350 -0.001 0.000 0.295 151 T C -0.601 174.262 174.700 0.271 0.000 1.075 151 T CA -0.582 61.502 62.100 -0.028 0.000 1.005 151 T CB 1.450 70.241 68.868 -0.129 0.000 1.136 151 T HN 0.797 nan 8.240 nan 0.000 0.498 152 W N 0.187 121.404 121.300 -0.140 0.000 3.690 152 W HA 0.817 5.476 4.660 -0.001 0.000 0.395 152 W C -0.970 175.484 176.519 -0.108 0.000 1.113 152 W CA -0.524 56.751 57.345 -0.116 0.000 1.158 152 W CB 0.298 29.674 29.460 -0.139 0.000 1.555 152 W HN 1.096 nan 8.180 nan 0.000 0.628 153 S N -0.489 115.350 115.700 0.231 0.000 2.655 153 S HA 0.708 5.177 4.470 -0.001 0.000 0.266 153 S C -1.901 172.828 174.600 0.215 0.000 1.149 153 S CA -0.900 57.363 58.200 0.104 0.000 0.818 153 S CB 1.620 64.855 63.200 0.058 0.000 1.130 153 S HN 1.118 nan 8.310 nan 0.000 0.476 154 V N 0.920 120.931 119.914 0.163 0.000 2.610 154 V HA 0.751 4.871 4.120 -0.001 0.000 0.298 154 V C 0.400 176.562 176.094 0.113 0.000 1.067 154 V CA -0.389 62.016 62.300 0.175 0.000 0.894 154 V CB 1.147 33.118 31.823 0.247 0.000 1.015 154 V HN 1.516 nan 8.190 nan 0.000 0.432 155 A N 4.909 127.784 122.820 0.092 0.000 2.573 155 A HA 0.426 4.745 4.320 -0.001 0.000 0.250 155 A C 0.416 178.040 177.584 0.067 0.000 1.049 155 A CA 0.982 53.059 52.037 0.065 0.000 0.767 155 A CB -0.051 18.981 19.000 0.053 0.000 0.965 155 A HN 0.886 nan 8.150 nan 0.000 0.514 156 L N 2.275 123.531 121.223 0.056 0.000 3.147 156 L HA 0.599 4.938 4.340 -0.001 0.000 0.166 156 L C 1.076 177.968 176.870 0.036 0.000 1.146 156 L CA 0.543 55.415 54.840 0.054 0.000 0.858 156 L CB 0.261 42.359 42.059 0.066 0.000 1.500 156 L HN 0.929 nan 8.230 nan 0.000 0.547 157 G N -0.650 108.167 108.800 0.028 0.000 3.100 157 G HA2 0.066 4.026 3.960 -0.001 0.000 0.233 157 G HA3 0.066 4.026 3.960 -0.001 0.000 0.233 157 G C 0.007 174.908 174.900 0.002 0.000 3.794 157 G CA -0.121 44.986 45.100 0.013 0.000 0.453 157 G HN -0.086 nan 8.290 nan 0.000 0.329 158 S N 0.881 116.582 115.700 0.001 0.000 2.440 158 S HA -0.053 4.416 4.470 -0.001 0.000 0.238 158 S C 0.877 175.465 174.600 -0.020 0.000 1.010 158 S CA 1.842 60.038 58.200 -0.006 0.000 0.972 158 S CB -0.244 62.956 63.200 -0.001 0.000 0.774 158 S HN 0.704 nan 8.310 nan 0.000 0.501 159 P HA 0.139 nan 4.420 nan 0.000 0.209 159 P C -0.167 177.097 177.300 -0.060 0.000 1.158 159 P CA 0.434 63.515 63.100 -0.032 0.000 0.899 159 P CB 0.105 31.792 31.700 -0.021 0.000 0.756 160 Q N 0.257 120.024 119.800 -0.055 0.000 2.348 160 Q HA 0.438 4.777 4.340 -0.001 0.000 0.265 160 Q C -0.446 175.512 176.000 -0.070 0.000 0.998 160 Q CA -0.223 55.530 55.803 -0.083 0.000 0.831 160 Q CB 1.386 30.100 28.738 -0.039 0.000 1.251 160 Q HN 0.171 nan 8.270 nan 0.000 0.456 161 S N 0.421 116.028 115.700 -0.155 0.000 2.952 161 S HA 0.177 4.647 4.470 -0.001 0.000 0.251 161 S C -0.225 174.393 174.600 0.030 0.000 1.021 161 S CA -0.512 57.644 58.200 -0.074 0.000 1.067 161 S CB 0.229 63.367 63.200 -0.105 0.000 1.002 161 S HN 0.528 nan 8.310 nan 0.000 0.574 162 H N 0.455 119.592 119.070 0.111 0.000 2.702 162 H HA 0.475 5.030 4.556 -0.001 0.000 0.252 162 H C -0.683 174.801 175.328 0.260 0.000 1.493 162 H CA -0.612 55.514 56.048 0.130 0.000 1.273 162 H CB -0.129 29.691 29.762 0.096 0.000 1.537 162 H HN 0.639 nan 8.280 nan 0.000 0.547 163 W N 1.335 122.712 121.300 0.128 0.000 4.511 163 W HA 0.054 4.713 4.660 -0.001 0.000 0.159 163 W C -0.834 175.714 176.519 0.048 0.000 3.471 163 W CA -0.221 57.164 57.345 0.066 0.000 1.173 163 W CB 0.190 29.678 29.460 0.047 0.000 2.090 163 W HN 0.206 nan 8.180 nan 0.000 0.393 164 L N 2.841 124.334 121.223 0.450 0.000 2.325 164 L HA 0.488 4.828 4.340 -0.001 0.000 0.284 164 L C 0.004 176.959 176.870 0.143 0.000 1.089 164 L CA 0.564 55.566 54.840 0.270 0.000 0.836 164 L CB 0.897 43.146 42.059 0.316 0.000 1.184 164 L HN -0.019 nan 8.230 nan 0.000 0.444 165 S N 6.257 121.996 115.700 0.066 0.000 2.462 165 S HA 0.475 4.945 4.470 -0.001 0.000 0.294 165 S C -1.572 173.053 174.600 0.042 0.000 1.144 165 S CA -1.432 56.800 58.200 0.054 0.000 1.088 165 S CB 1.303 64.518 63.200 0.025 0.000 1.009 165 S HN 0.553 nan 8.310 nan 0.000 0.484 166 P HA -0.195 nan 4.420 nan 0.000 0.225 166 P C 1.362 178.682 177.300 0.032 0.000 1.154 166 P CA 1.755 64.890 63.100 0.059 0.000 0.885 166 P CB -0.139 31.599 31.700 0.064 0.000 0.785 167 G N -0.631 108.179 108.800 0.018 0.000 2.448 167 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 167 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 167 G C 1.034 175.921 174.900 -0.023 0.000 1.127 167 G CA 0.706 45.806 45.100 -0.000 0.000 0.766 167 G HN 0.262 nan 8.290 nan 0.000 0.552 168 D N -0.158 120.224 120.400 -0.030 0.000 2.352 168 D HA 0.058 4.697 4.640 -0.001 0.000 0.232 168 D C -0.064 176.189 176.300 -0.077 0.000 1.055 168 D CA 0.345 54.316 54.000 -0.049 0.000 0.891 168 D CB 0.521 41.296 40.800 -0.041 0.000 0.897 168 D HN 0.127 nan 8.370 nan 0.000 0.529 169 L N 0.812 121.971 121.223 -0.106 0.000 2.341 169 L HA 0.307 4.646 4.340 -0.001 0.000 0.278 169 L C 0.275 176.948 176.870 -0.330 0.000 1.005 169 L CA -0.644 54.053 54.840 -0.239 0.000 0.818 169 L CB 2.283 44.180 42.059 -0.269 0.000 1.259 169 L HN -0.252 nan 8.230 nan 0.000 0.418 170 E N 1.426 121.387 120.200 -0.397 0.000 2.285 170 E HA 0.708 5.057 4.350 -0.001 0.000 0.254 170 E C -1.582 174.636 176.600 -0.637 0.000 1.011 170 E CA -0.553 55.657 56.400 -0.316 0.000 0.873 170 E CB 1.397 31.020 29.700 -0.128 0.000 1.229 170 E HN 0.315 nan 8.360 nan 0.000 0.422 171 F N 0.471 120.499 119.950 0.129 0.000 2.596 171 F HA 0.256 4.782 4.527 -0.001 0.000 0.311 171 F C -0.675 175.186 175.800 0.102 0.000 1.116 171 F CA -0.676 57.409 58.000 0.141 0.000 0.957 171 F CB 2.053 41.280 39.000 0.378 0.000 1.250 171 F HN 0.300 nan 8.300 nan 0.000 0.444 172 E N 2.922 123.258 120.200 0.227 0.000 2.267 172 E HA 0.519 4.868 4.350 -0.001 0.000 0.248 172 E C -1.782 174.962 176.600 0.240 0.000 0.899 172 E CA -0.619 55.901 56.400 0.200 0.000 0.764 172 E CB 1.817 31.600 29.700 0.138 0.000 1.227 172 E HN 0.554 nan 8.360 nan 0.000 0.421 173 V N 4.733 124.774 119.914 0.212 0.000 2.481 173 V HA 0.617 4.736 4.120 -0.001 0.000 0.286 173 V C -0.629 175.649 176.094 0.306 0.000 1.042 173 V CA -0.251 62.171 62.300 0.203 0.000 0.928 173 V CB 1.382 33.246 31.823 0.068 0.000 0.986 173 V HN 0.446 nan 8.190 nan 0.000 0.462 174 V N 5.699 125.794 119.914 0.302 0.000 2.555 174 V HA 0.729 4.848 4.120 -0.001 0.000 0.302 174 V C -0.746 175.558 176.094 0.349 0.000 1.038 174 V CA -0.767 61.696 62.300 0.272 0.000 0.887 174 V CB 0.960 32.854 31.823 0.118 0.000 0.991 174 V HN 1.151 nan 8.190 nan 0.000 0.434 175 Y N 1.968 122.343 120.300 0.126 0.000 2.477 175 Y HA 0.927 5.476 4.550 -0.001 0.000 0.347 175 Y C -0.575 175.332 175.900 0.011 0.000 0.981 175 Y CA -1.319 56.843 58.100 0.103 0.000 1.033 175 Y CB 1.927 40.469 38.460 0.136 0.000 1.245 175 Y HN 0.951 nan 8.280 nan 0.000 0.455 176 K N 1.844 122.187 120.400 -0.094 0.000 2.507 176 K HA 0.648 4.968 4.320 -0.001 0.000 0.284 176 K C -1.334 175.158 176.600 -0.180 0.000 1.038 176 K CA -1.227 54.919 56.287 -0.236 0.000 0.903 176 K CB 1.791 33.928 32.500 -0.605 0.000 1.531 176 K HN 0.811 nan 8.250 nan 0.000 0.430 177 R N 0.230 120.466 120.500 -0.439 0.000 2.577 177 R HA 0.181 4.520 4.340 -0.001 0.000 0.269 177 R C 1.092 177.087 176.300 -0.508 0.000 1.084 177 R CA -0.765 54.918 56.100 -0.695 0.000 1.163 177 R CB 0.363 30.266 30.300 -0.661 0.000 1.100 177 R HN 0.504 nan 8.270 nan 0.000 0.547 178 L N 2.053 123.006 121.223 -0.450 0.000 2.012 178 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 178 L C 2.081 178.778 176.870 -0.289 0.000 1.073 178 L CA 1.963 56.611 54.840 -0.320 0.000 0.748 178 L CB -0.741 41.174 42.059 -0.239 0.000 0.891 178 L HN 0.684 nan 8.230 nan 0.000 0.431 179 Q N -1.251 118.387 119.800 -0.270 0.000 2.403 179 Q HA 0.032 4.372 4.340 -0.001 0.000 0.203 179 Q C -0.358 175.501 176.000 -0.234 0.000 0.932 179 Q CA -0.028 55.647 55.803 -0.214 0.000 0.945 179 Q CB -0.172 28.467 28.738 -0.165 0.000 1.045 179 Q HN 0.404 nan 8.270 nan 0.000 0.511 180 D N 2.188 122.405 120.400 -0.305 0.000 2.387 180 D HA 0.180 4.819 4.640 -0.001 0.000 0.251 180 D C 0.181 176.283 176.300 -0.329 0.000 1.141 180 D CA -0.006 53.819 54.000 -0.291 0.000 0.987 180 D CB 1.331 41.947 40.800 -0.307 0.000 1.116 180 D HN 0.264 nan 8.370 nan 0.000 0.491 181 S N -0.784 114.763 115.700 -0.255 0.000 2.713 181 S HA 0.260 4.730 4.470 -0.001 0.000 0.277 181 S C 0.445 174.872 174.600 -0.289 0.000 1.168 181 S CA -0.639 57.425 58.200 -0.227 0.000 0.994 181 S CB 0.745 63.897 63.200 -0.080 0.000 1.054 181 S HN 0.584 nan 8.310 nan 0.000 0.555 182 W N -0.130 121.093 121.300 -0.128 0.000 2.812 182 W HA 0.283 4.942 4.660 -0.001 0.000 0.263 182 W C 2.364 178.807 176.519 -0.126 0.000 1.284 182 W CA 0.137 57.390 57.345 -0.153 0.000 1.430 182 W CB -0.324 29.019 29.460 -0.196 0.000 1.088 182 W HN 0.942 nan 8.180 nan 0.000 0.623 183 E N 1.001 121.266 120.200 0.109 0.000 2.118 183 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 183 E C 0.200 176.796 176.600 -0.007 0.000 0.992 183 E CA 1.487 57.909 56.400 0.038 0.000 0.804 183 E CB -0.189 29.518 29.700 0.012 0.000 0.741 183 E HN 0.014 nan 8.360 nan 0.000 0.458 184 D N 0.618 120.991 120.400 -0.045 0.000 3.008 184 D HA 0.202 4.841 4.640 -0.001 0.000 0.242 184 D C -0.986 175.241 176.300 -0.121 0.000 1.222 184 D CA 0.254 54.202 54.000 -0.088 0.000 0.883 184 D CB 0.484 41.214 40.800 -0.117 0.000 1.110 184 D HN 0.237 nan 8.370 nan 0.000 0.455 185 A N 0.211 122.984 122.820 -0.079 0.000 2.340 185 A HA 0.795 5.115 4.320 -0.001 0.000 0.331 185 A C -0.257 177.257 177.584 -0.117 0.000 1.140 185 A CA -0.811 51.157 52.037 -0.115 0.000 0.801 185 A CB 1.360 20.366 19.000 0.009 0.000 1.234 185 A HN 0.206 nan 8.150 nan 0.000 0.469 186 A N 2.422 125.081 122.820 -0.269 0.000 2.252 186 A HA 0.587 4.906 4.320 -0.001 0.000 0.309 186 A C 0.281 177.842 177.584 -0.038 0.000 1.285 186 A CA -0.507 51.393 52.037 -0.228 0.000 0.900 186 A CB -0.271 18.381 19.000 -0.581 0.000 1.157 186 A HN 1.380 nan 8.150 nan 0.000 0.536 187 I N 0.872 121.508 120.570 0.110 0.000 2.970 187 I HA 0.801 4.971 4.170 -0.001 0.000 0.310 187 I C -0.898 175.373 176.117 0.257 0.000 1.010 187 I CA -0.853 60.566 61.300 0.199 0.000 1.228 187 I CB 1.488 39.595 38.000 0.179 0.000 1.433 187 I HN 0.523 nan 8.210 nan 0.000 0.573 188 L N 5.143 126.514 121.223 0.248 0.000 2.753 188 L HA 0.485 4.825 4.340 -0.001 0.000 0.259 188 L C -1.675 175.312 176.870 0.195 0.000 0.958 188 L CA -0.162 54.804 54.840 0.210 0.000 0.955 188 L CB 1.189 43.349 42.059 0.169 0.000 1.317 188 L HN 0.696 nan 8.230 nan 0.000 0.436 189 L N 3.005 124.334 121.223 0.177 0.000 2.379 189 L HA 0.861 5.200 4.340 -0.001 0.000 0.269 189 L C 0.410 177.403 176.870 0.204 0.000 1.084 189 L CA -0.392 54.559 54.840 0.185 0.000 0.802 189 L CB 1.727 43.871 42.059 0.142 0.000 1.175 189 L HN 0.767 nan 8.230 nan 0.000 0.448 190 S N -0.135 115.725 115.700 0.267 0.000 2.537 190 S HA 0.358 4.827 4.470 -0.001 0.000 0.270 190 S C -0.242 174.565 174.600 0.345 0.000 1.142 190 S CA -0.686 57.691 58.200 0.295 0.000 0.870 190 S CB 1.413 64.834 63.200 0.368 0.000 1.112 190 S HN 0.767 nan 8.310 nan 0.000 0.466 191 N N 1.278 120.131 118.700 0.254 0.000 2.273 191 N HA 0.159 4.898 4.740 -0.001 0.000 0.192 191 N C 0.534 176.195 175.510 0.251 0.000 1.132 191 N CA 0.006 53.178 53.050 0.204 0.000 0.887 191 N CB 0.535 39.082 38.487 0.101 0.000 1.048 191 N HN 0.483 nan 8.380 nan 0.000 0.490 192 T N -0.208 114.473 114.554 0.213 0.000 2.912 192 T HA 0.301 4.651 4.350 -0.001 0.000 0.280 192 T C -0.001 174.740 174.700 0.069 0.000 0.989 192 T CA -0.786 61.397 62.100 0.139 0.000 0.995 192 T CB 0.941 69.808 68.868 -0.001 0.000 1.077 192 T HN 0.196 nan 8.240 nan 0.000 0.531 193 S N 3.643 119.162 115.700 -0.303 0.000 3.729 193 S HA 0.422 4.892 4.470 -0.001 0.000 0.235 193 S C -0.421 173.261 174.600 -1.531 0.000 1.367 193 S CA -0.550 56.898 58.200 -1.253 0.000 0.907 193 S CB -0.696 61.726 63.200 -1.296 0.000 1.471 193 S HN 0.888 nan 8.310 nan 0.000 0.476 194 Q N 1.371 120.426 119.800 -1.243 0.000 2.889 194 Q HA 0.498 4.837 4.340 -0.001 0.000 0.262 194 Q C -2.371 173.499 176.000 -0.216 0.000 0.966 194 Q CA -0.552 54.705 55.803 -0.910 0.000 0.858 194 Q CB 0.741 29.161 28.738 -0.530 0.000 1.845 194 Q HN 0.937 nan 8.270 nan 0.000 0.464 195 A N 1.426 124.261 122.820 0.025 0.000 2.455 195 A HA 0.744 5.063 4.320 -0.001 0.000 0.300 195 A C -0.951 176.636 177.584 0.006 0.000 1.040 195 A CA -0.438 51.646 52.037 0.079 0.000 0.697 195 A CB 2.169 21.276 19.000 0.177 0.000 1.265 195 A HN 0.578 nan 8.150 nan 0.000 0.407 196 T N 2.857 117.411 114.554 0.000 0.000 2.738 196 T HA 0.473 4.823 4.350 -0.001 0.000 0.298 196 T C -0.106 174.601 174.700 0.011 0.000 0.962 196 T CA 0.243 62.353 62.100 0.017 0.000 0.972 196 T CB -0.493 68.414 68.868 0.066 0.000 0.928 196 T HN 0.420 nan 8.240 nan 0.000 0.474 197 L N 3.253 124.432 121.223 -0.074 0.000 2.350 197 L HA 0.697 5.036 4.340 -0.001 0.000 0.275 197 L C 1.028 178.030 176.870 0.220 0.000 1.099 197 L CA -0.028 54.720 54.840 -0.153 0.000 0.808 197 L CB 0.988 42.852 42.059 -0.325 0.000 1.149 197 L HN 0.709 nan 8.230 nan 0.000 0.442 198 G N 1.192 110.226 108.800 0.390 0.000 3.022 198 G HA2 0.479 4.438 3.960 -0.001 0.000 0.284 198 G HA3 0.479 4.438 3.960 -0.001 0.000 0.284 198 G C -2.416 172.493 174.900 0.014 0.000 1.375 198 G CA -0.639 44.457 45.100 -0.006 0.000 0.902 198 G HN 0.372 nan 8.290 nan 0.000 0.538 199 P HA -0.052 nan 4.420 nan 0.000 0.222 199 P C 0.826 178.099 177.300 -0.044 0.000 1.147 199 P CA 1.119 64.196 63.100 -0.039 0.000 0.790 199 P CB 0.215 31.875 31.700 -0.067 0.000 0.780 200 E N -0.264 119.844 120.200 -0.153 0.000 2.472 200 E HA -0.155 4.195 4.350 -0.001 0.000 0.200 200 E C 1.246 177.680 176.600 -0.277 0.000 1.046 200 E CA 0.991 57.257 56.400 -0.224 0.000 0.871 200 E CB -1.184 28.345 29.700 -0.284 0.000 0.806 200 E HN 0.598 nan 8.360 nan 0.000 0.533 201 H N -0.883 118.208 119.070 0.035 0.000 3.078 201 H HA 0.346 4.902 4.556 -0.001 0.000 0.263 201 H C -0.517 174.855 175.328 0.073 0.000 1.177 201 H CA -0.584 55.518 56.048 0.091 0.000 1.128 201 H CB 0.551 30.366 29.762 0.088 0.000 1.623 201 H HN -0.003 nan 8.280 nan 0.000 0.592 202 L N 2.242 123.549 121.223 0.140 0.000 2.415 202 L HA 0.271 4.610 4.340 -0.001 0.000 0.268 202 L C -0.059 176.942 176.870 0.218 0.000 0.984 202 L CA -0.603 54.262 54.840 0.041 0.000 0.853 202 L CB 2.002 44.017 42.059 -0.073 0.000 1.215 202 L HN 0.205 nan 8.230 nan 0.000 0.419 203 M N 6.914 126.724 119.600 0.350 0.000 2.252 203 M HA 0.217 4.696 4.480 -0.001 0.000 0.348 203 M C -2.075 174.352 176.300 0.213 0.000 1.334 203 M CA -0.801 54.627 55.300 0.214 0.000 1.071 203 M CB 0.837 33.520 32.600 0.139 0.000 1.763 203 M HN 0.273 nan 8.290 nan 0.000 0.452 204 P HA 0.119 nan 4.420 nan 0.000 0.276 204 P C -0.591 176.757 177.300 0.080 0.000 1.261 204 P CA 0.080 63.256 63.100 0.126 0.000 0.800 204 P CB 0.705 32.466 31.700 0.102 0.000 1.066 205 S N -2.012 113.738 115.700 0.083 0.000 3.641 205 S HA -0.121 4.348 4.470 -0.001 0.000 0.346 205 S C -0.035 174.571 174.600 0.009 0.000 1.074 205 S CA 0.826 59.060 58.200 0.056 0.000 1.026 205 S CB -2.972 60.265 63.200 0.061 0.000 0.908 205 S HN 0.616 nan 8.310 nan 0.000 0.479 206 S N 0.243 115.916 115.700 -0.045 0.000 2.704 206 S HA 0.878 5.347 4.470 -0.001 0.000 0.296 206 S C -0.264 174.175 174.600 -0.268 0.000 1.138 206 S CA -0.356 57.732 58.200 -0.187 0.000 0.875 206 S CB 1.929 64.918 63.200 -0.351 0.000 1.151 206 S HN 1.185 nan 8.310 nan 0.000 0.500 207 T N -0.086 114.243 114.554 -0.376 0.000 2.791 207 T HA 0.652 5.001 4.350 -0.001 0.000 0.288 207 T C -1.258 173.084 174.700 -0.596 0.000 0.999 207 T CA -0.409 61.448 62.100 -0.406 0.000 0.952 207 T CB -0.082 68.638 68.868 -0.247 0.000 0.938 207 T HN 0.435 nan 8.240 nan 0.000 0.444 208 Y N 2.002 121.803 120.300 -0.833 0.000 2.403 208 Y HA 0.643 5.192 4.550 -0.001 0.000 0.323 208 Y C 0.326 175.734 175.900 -0.820 0.000 1.226 208 Y CA -0.820 56.742 58.100 -0.895 0.000 1.235 208 Y CB 1.695 39.417 38.460 -1.231 0.000 1.248 208 Y HN 0.540 nan 8.280 nan 0.000 0.489 209 V N 2.005 121.738 119.914 -0.302 0.000 2.604 209 V HA 0.871 4.990 4.120 -0.001 0.000 0.305 209 V C -0.829 175.337 176.094 0.120 0.000 1.043 209 V CA -0.576 61.684 62.300 -0.065 0.000 0.888 209 V CB 1.542 33.309 31.823 -0.094 0.000 0.995 209 V HN 0.871 nan 8.190 nan 0.000 0.429 210 A N 6.036 129.089 122.820 0.387 0.000 2.469 210 A HA 1.052 5.372 4.320 -0.001 0.000 0.299 210 A C -0.778 177.010 177.584 0.339 0.000 1.098 210 A CA -0.864 51.434 52.037 0.435 0.000 0.737 210 A CB 1.935 21.277 19.000 0.570 0.000 1.312 210 A HN 0.979 nan 8.150 nan 0.000 0.414 211 R N -0.121 120.545 120.500 0.277 0.000 2.668 211 R HA 0.758 5.098 4.340 -0.001 0.000 0.272 211 R C -1.816 174.610 176.300 0.209 0.000 1.019 211 R CA -0.719 55.481 56.100 0.167 0.000 0.894 211 R CB 1.446 31.782 30.300 0.060 0.000 1.228 211 R HN 0.423 nan 8.270 nan 0.000 0.460 212 V N 1.658 121.642 119.914 0.118 0.000 2.919 212 V HA 0.738 4.858 4.120 -0.001 0.000 0.316 212 V C -0.163 175.953 176.094 0.037 0.000 1.077 212 V CA -0.895 61.365 62.300 -0.067 0.000 0.977 212 V CB 1.696 33.051 31.823 -0.779 0.000 1.039 212 V HN 0.982 nan 8.190 nan 0.000 0.441 213 R N 0.113 120.540 120.500 -0.121 0.000 2.752 213 R HA 0.693 5.033 4.340 -0.001 0.000 0.271 213 R C -1.359 174.856 176.300 -0.141 0.000 1.026 213 R CA -0.692 55.228 56.100 -0.300 0.000 0.901 213 R CB 1.757 31.492 30.300 -0.942 0.000 1.243 213 R HN 0.493 nan 8.270 nan 0.000 0.463 214 T N 1.017 115.486 114.554 -0.142 0.000 2.829 214 T HA 0.523 4.873 4.350 -0.001 0.000 0.282 214 T C -0.610 173.975 174.700 -0.192 0.000 0.990 214 T CA -0.597 61.440 62.100 -0.104 0.000 1.028 214 T CB 1.018 69.870 68.868 -0.026 0.000 0.951 214 T HN 0.363 nan 8.240 nan 0.000 0.460 215 R N 1.566 121.928 120.500 -0.231 0.000 2.795 215 R HA 0.519 4.858 4.340 -0.001 0.000 0.275 215 R C -0.969 175.228 176.300 -0.171 0.000 0.981 215 R CA -0.884 55.111 56.100 -0.176 0.000 0.917 215 R CB 1.578 31.797 30.300 -0.135 0.000 1.202 215 R HN 0.488 nan 8.270 nan 0.000 0.469 216 L N 2.947 124.103 121.223 -0.111 0.000 2.295 216 L HA 0.329 4.668 4.340 -0.001 0.000 0.288 216 L C 0.463 177.288 176.870 -0.076 0.000 1.079 216 L CA -0.477 54.311 54.840 -0.086 0.000 0.830 216 L CB 1.068 43.096 42.059 -0.052 0.000 1.200 216 L HN 0.716 nan 8.230 nan 0.000 0.438 217 A N 5.959 128.728 122.820 -0.084 0.000 2.561 217 A HA 0.168 4.487 4.320 -0.001 0.000 0.234 217 A C -1.370 176.190 177.584 -0.041 0.000 1.055 217 A CA -0.780 51.222 52.037 -0.057 0.000 0.756 217 A CB -0.103 18.865 19.000 -0.054 0.000 0.986 217 A HN 0.611 nan 8.150 nan 0.000 0.505 218 P HA -0.051 nan 4.420 nan 0.000 0.225 218 P C 1.578 178.864 177.300 -0.024 0.000 1.148 218 P CA 1.436 64.523 63.100 -0.022 0.000 0.779 218 P CB 0.090 31.782 31.700 -0.013 0.000 0.780 219 G N -0.288 108.498 108.800 -0.025 0.000 2.418 219 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.217 219 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.217 219 G C 0.914 175.791 174.900 -0.038 0.000 1.158 219 G CA 0.353 45.436 45.100 -0.027 0.000 0.771 219 G HN 0.398 nan 8.290 nan 0.000 0.545 220 S N 0.022 115.695 115.700 -0.046 0.000 2.576 220 S HA 0.147 4.616 4.470 -0.001 0.000 0.272 220 S C 1.833 176.394 174.600 -0.064 0.000 1.352 220 S CA 0.074 58.237 58.200 -0.061 0.000 1.021 220 S CB 0.640 63.800 63.200 -0.066 0.000 0.887 220 S HN 0.539 nan 8.310 nan 0.000 0.542 221 R N 1.311 121.758 120.500 -0.089 0.000 2.339 221 R HA 0.141 4.480 4.340 -0.001 0.000 0.199 221 R C -0.229 176.025 176.300 -0.077 0.000 1.018 221 R CA 0.523 56.569 56.100 -0.090 0.000 1.036 221 R CB -0.873 29.349 30.300 -0.131 0.000 0.899 221 R HN 0.372 nan 8.270 nan 0.000 0.473 222 L N -1.509 119.673 121.223 -0.067 0.000 2.406 222 L HA 0.580 4.920 4.340 -0.001 0.000 0.272 222 L C -0.225 176.645 176.870 0.001 0.000 0.980 222 L CA -1.189 53.635 54.840 -0.026 0.000 0.831 222 L CB 1.923 43.962 42.059 -0.033 0.000 1.253 222 L HN 0.092 nan 8.230 nan 0.000 0.406 223 S N 1.193 116.902 115.700 0.014 0.000 2.713 223 S HA 1.010 5.479 4.470 -0.001 0.000 0.277 223 S C 0.336 174.946 174.600 0.017 0.000 1.168 223 S CA 0.269 58.471 58.200 0.002 0.000 0.994 223 S CB 1.607 64.800 63.200 -0.011 0.000 1.054 223 S HN 1.353 nan 8.310 nan 0.000 0.555 224 G N 0.351 109.139 108.800 -0.019 0.000 2.718 224 G HA2 0.432 4.391 3.960 -0.001 0.000 0.123 224 G HA3 0.432 4.391 3.960 -0.001 0.000 0.123 224 G C -0.593 174.268 174.900 -0.064 0.000 1.042 224 G CA -0.011 45.069 45.100 -0.034 0.000 1.397 224 G HN 1.234 nan 8.290 nan 0.000 0.611 225 R N -0.237 120.230 120.500 -0.055 0.000 2.774 225 R HA 0.527 4.866 4.340 -0.001 0.000 0.279 225 R C -3.505 172.742 176.300 -0.087 0.000 1.022 225 R CA -1.062 54.995 56.100 -0.072 0.000 0.855 225 R CB 1.378 31.634 30.300 -0.074 0.000 1.279 225 R HN 0.370 nan 8.270 nan 0.000 0.485 226 P HA 0.174 nan 4.420 nan 0.000 0.278 226 P C -0.530 176.650 177.300 -0.200 0.000 1.266 226 P CA -0.571 62.424 63.100 -0.175 0.000 0.807 226 P CB 1.054 32.616 31.700 -0.229 0.000 1.094 227 S N 0.151 115.709 115.700 -0.236 0.000 2.617 227 S HA 0.317 4.787 4.470 -0.001 0.000 0.259 227 S C 0.355 174.767 174.600 -0.313 0.000 1.301 227 S CA -0.359 57.714 58.200 -0.212 0.000 0.984 227 S CB 0.078 63.182 63.200 -0.161 0.000 0.954 227 S HN 0.114 nan 8.310 nan 0.000 0.572 228 K N 0.024 120.300 120.400 -0.207 0.000 2.180 228 K HA 0.317 4.636 4.320 -0.001 0.000 0.251 228 K C -0.579 175.881 176.600 -0.234 0.000 1.014 228 K CA -0.325 55.849 56.287 -0.189 0.000 0.913 228 K CB 0.015 32.483 32.500 -0.054 0.000 1.008 228 K HN 0.723 nan 8.250 nan 0.000 0.490 229 W N 0.602 121.850 121.300 -0.087 0.000 2.161 229 W HA 0.166 4.825 4.660 -0.001 0.000 0.344 229 W C 1.074 177.544 176.519 -0.081 0.000 1.262 229 W CA -0.337 56.945 57.345 -0.104 0.000 1.270 229 W CB 0.136 29.496 29.460 -0.166 0.000 1.126 229 W HN 0.578 nan 8.180 nan 0.000 0.598 230 S N 1.747 117.554 115.700 0.178 0.000 2.617 230 S HA 0.360 4.829 4.470 -0.001 0.000 0.255 230 S C -2.250 172.412 174.600 0.103 0.000 1.318 230 S CA -1.113 57.146 58.200 0.098 0.000 0.978 230 S CB -0.008 63.223 63.200 0.053 0.000 0.961 230 S HN 0.193 nan 8.310 nan 0.000 0.582 231 P HA 0.271 nan 4.420 nan 0.000 0.271 231 P C -0.275 177.084 177.300 0.099 0.000 1.218 231 P CA -0.287 62.859 63.100 0.077 0.000 0.780 231 P CB 0.258 32.002 31.700 0.073 0.000 0.901 232 E N 0.145 120.414 120.200 0.116 0.000 2.435 232 E HA 0.305 4.655 4.350 -0.001 0.000 0.254 232 E C -0.168 176.533 176.600 0.169 0.000 1.289 232 E CA -0.480 56.025 56.400 0.175 0.000 0.983 232 E CB 0.356 30.186 29.700 0.218 0.000 1.010 232 E HN 0.296 nan 8.360 nan 0.000 0.509 233 V N -1.673 118.372 119.914 0.218 0.000 2.932 233 V HA 0.518 4.637 4.120 -0.001 0.000 0.307 233 V C -1.201 175.074 176.094 0.301 0.000 1.147 233 V CA -0.811 61.626 62.300 0.229 0.000 0.951 233 V CB 1.514 33.468 31.823 0.219 0.000 1.031 233 V HN 0.804 nan 8.190 nan 0.000 0.426 234 C N 4.964 124.419 119.300 0.258 0.000 2.529 234 C HA 1.044 5.504 4.460 -0.001 0.000 0.329 234 C C -0.761 174.435 174.990 0.344 0.000 1.194 234 C CA -0.291 58.855 59.018 0.213 0.000 1.779 234 C CB 1.026 28.810 27.740 0.073 0.000 2.322 234 C HN 1.391 nan 8.230 nan 0.000 0.500 235 W N 0.972 122.278 121.300 0.010 0.000 3.161 235 W HA 0.610 5.269 4.660 -0.001 0.000 0.314 235 W C -2.199 174.292 176.519 -0.046 0.000 1.245 235 W CA -0.529 56.811 57.345 -0.008 0.000 1.191 235 W CB 0.197 29.639 29.460 -0.030 0.000 1.392 235 W HN 0.403 nan 8.180 nan 0.000 0.568 236 D N 1.948 122.351 120.400 0.006 0.000 2.168 236 D HA 0.467 5.107 4.640 -0.001 0.000 0.246 236 D C 0.472 176.745 176.300 -0.044 0.000 1.050 236 D CA -0.201 53.739 54.000 -0.100 0.000 0.857 236 D CB 2.048 42.876 40.800 0.046 0.000 1.169 236 D HN 0.545 nan 8.370 nan 0.000 0.453 237 S N 1.736 117.376 115.700 -0.101 0.000 2.598 237 S HA 0.290 4.760 4.470 -0.001 0.000 0.267 237 S C 0.026 174.824 174.600 0.329 0.000 1.189 237 S CA -0.759 57.456 58.200 0.025 0.000 1.010 237 S CB 0.192 63.482 63.200 0.150 0.000 1.084 237 S HN 0.279 nan 8.310 nan 0.000 0.541 238 Q N 1.931 121.972 119.800 0.401 0.000 2.395 238 Q HA 0.350 4.689 4.340 -0.001 0.000 0.271 238 Q C -2.279 173.837 176.000 0.194 0.000 1.026 238 Q CA -1.249 54.742 55.803 0.313 0.000 0.900 238 Q CB -0.699 28.170 28.738 0.218 0.000 1.266 238 Q HN 0.476 nan 8.270 nan 0.000 0.430 239 P HA 0.163 nan 4.420 nan 0.000 0.271 239 P C -0.405 176.949 177.300 0.090 0.000 1.218 239 P CA 0.038 63.203 63.100 0.108 0.000 0.780 239 P CB 1.214 32.970 31.700 0.093 0.000 0.901 240 G N 0.853 109.697 108.800 0.075 0.000 3.214 240 G HA2 0.225 4.184 3.960 -0.001 0.000 0.188 240 G HA3 0.225 4.184 3.960 -0.001 0.000 0.188 240 G C -1.227 173.707 174.900 0.056 0.000 1.126 240 G CA -0.169 44.969 45.100 0.063 0.000 0.796 240 G HN 0.433 nan 8.290 nan 0.000 0.631 241 D N 0.356 120.787 120.400 0.052 0.000 2.313 241 D HA 0.258 4.898 4.640 -0.001 0.000 0.239 241 D C 1.096 177.429 176.300 0.056 0.000 1.142 241 D CA -0.191 53.840 54.000 0.051 0.000 0.847 241 D CB 1.502 42.332 40.800 0.050 0.000 1.082 241 D HN 0.381 nan 8.370 nan 0.000 0.480 242 E N 2.197 122.429 120.200 0.054 0.000 2.150 242 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 242 E C 1.470 178.107 176.600 0.062 0.000 0.985 242 E CA 0.629 57.062 56.400 0.055 0.000 0.814 242 E CB 0.253 29.975 29.700 0.036 0.000 0.752 242 E HN 0.542 nan 8.360 nan 0.000 0.466 243 A N 1.402 124.260 122.820 0.064 0.000 1.872 243 A HA -0.086 4.233 4.320 -0.001 0.000 0.214 243 A C 1.295 178.931 177.584 0.087 0.000 1.187 243 A CA 0.403 52.489 52.037 0.082 0.000 0.614 243 A CB -0.132 18.922 19.000 0.091 0.000 0.826 243 A HN 0.086 nan 8.150 nan 0.000 0.442 244 Q N 0.886 120.730 119.800 0.072 0.000 2.348 244 Q HA 0.068 4.407 4.340 -0.001 0.000 0.331 244 Q C -2.100 173.891 176.000 -0.015 0.000 1.099 244 Q CA -0.725 55.104 55.803 0.044 0.000 1.021 244 Q CB -0.193 28.567 28.738 0.038 0.000 1.166 244 Q HN 0.408 nan 8.270 nan 0.000 0.393 245 P HA -0.065 nan 4.420 nan 0.000 0.271 245 P C -0.663 176.608 177.300 -0.048 0.000 1.238 245 P CA 0.209 63.202 63.100 -0.180 0.000 0.794 245 P CB 0.486 31.935 31.700 -0.420 0.000 0.959 246 Q N -0.919 118.885 119.800 0.007 0.000 2.482 246 Q HA 0.319 4.658 4.340 -0.001 0.000 0.286 246 Q C -0.552 175.453 176.000 0.008 0.000 1.007 246 Q CA -1.007 54.794 55.803 -0.004 0.000 0.801 246 Q CB 1.152 29.871 28.738 -0.031 0.000 1.455 246 Q HN 0.535 nan 8.270 nan 0.000 0.398 247 N N 0.505 119.202 118.700 -0.004 0.000 2.783 247 N HA -0.149 4.590 4.740 -0.001 0.000 0.247 247 N C -1.060 174.483 175.510 0.055 0.000 1.089 247 N CA 0.064 53.115 53.050 0.000 0.000 0.690 247 N CB -0.426 38.026 38.487 -0.058 0.000 0.991 247 N HN 0.725 nan 8.380 nan 0.000 0.552 248 L N 0.906 122.170 121.223 0.068 0.000 2.543 248 L HA 0.030 4.370 4.340 -0.001 0.000 0.285 248 L C 0.253 177.153 176.870 0.050 0.000 1.236 248 L CA 1.109 55.998 54.840 0.082 0.000 0.871 248 L CB 0.320 42.383 42.059 0.008 0.000 1.121 248 L HN 0.221 nan 8.230 nan 0.000 0.501 249 E N 3.462 123.699 120.200 0.061 0.000 2.397 249 E HA 0.293 4.642 4.350 -0.001 0.000 0.293 249 E C -1.767 174.828 176.600 -0.008 0.000 0.930 249 E CA -0.640 55.777 56.400 0.029 0.000 0.793 249 E CB 1.875 31.668 29.700 0.155 0.000 1.259 249 E HN 0.478 nan 8.360 nan 0.000 0.406 250 c N 2.661 121.100 118.600 -0.269 0.000 2.535 250 c HA 0.674 5.244 4.570 -0.001 0.000 0.319 250 c C -1.190 172.556 174.090 -0.574 0.000 1.171 250 c CA -0.679 55.513 56.329 -0.227 0.000 1.394 250 c CB 0.240 42.654 42.510 -0.161 0.000 1.990 250 c HN 0.633 nan 8.230 nan 0.000 0.466 251 F N 2.562 122.533 119.950 0.034 0.000 2.573 251 F HA 0.503 5.029 4.527 -0.001 0.000 0.316 251 F C -0.406 175.441 175.800 0.078 0.000 1.148 251 F CA -0.575 57.454 58.000 0.049 0.000 0.940 251 F CB 1.216 40.226 39.000 0.017 0.000 1.214 251 F HN 0.539 nan 8.300 nan 0.000 0.448 252 F N 4.672 124.678 119.950 0.093 0.000 2.408 252 F HA 0.285 4.811 4.527 -0.001 0.000 0.344 252 F C 1.300 177.129 175.800 0.048 0.000 1.112 252 F CA -1.176 56.833 58.000 0.016 0.000 1.096 252 F CB 0.919 39.894 39.000 -0.042 0.000 1.129 252 F HN 0.615 nan 8.300 nan 0.000 0.486 253 D N 2.721 122.699 120.400 -0.703 0.000 2.363 253 D HA 0.060 4.699 4.640 -0.001 0.000 0.220 253 D C 1.527 177.403 176.300 -0.708 0.000 0.994 253 D CA 0.905 54.582 54.000 -0.539 0.000 0.890 253 D CB -0.140 40.458 40.800 -0.337 0.000 0.906 253 D HN 0.952 nan 8.370 nan 0.000 0.530 254 G N -0.324 107.586 108.800 -1.483 0.000 2.175 254 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.244 254 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.244 254 G C 0.604 175.242 174.900 -0.436 0.000 0.982 254 G CA 0.435 45.072 45.100 -0.772 0.000 0.641 254 G HN 0.871 nan 8.290 nan 0.000 0.527 255 A N -1.000 121.484 122.820 -0.560 0.000 1.826 255 A HA 0.922 5.242 4.320 -0.001 0.000 0.178 255 A C 1.626 179.325 177.584 0.192 0.000 1.903 255 A CA 1.482 53.493 52.037 -0.042 0.000 1.555 255 A CB -0.613 18.344 19.000 -0.071 0.000 1.241 255 A HN 1.715 nan 8.150 nan 0.000 0.769 256 A N -0.638 122.239 122.820 0.096 0.000 2.508 256 A HA 0.586 4.905 4.320 -0.001 0.000 0.250 256 A C -0.262 177.411 177.584 0.149 0.000 1.208 256 A CA 0.551 52.683 52.037 0.158 0.000 0.960 256 A CB 0.244 19.290 19.000 0.078 0.000 1.099 256 A HN 0.929 nan 8.150 nan 0.000 0.542 257 V N 0.054 120.049 119.914 0.135 0.000 2.808 257 V HA 0.434 4.553 4.120 -0.001 0.000 0.308 257 V C -0.685 175.502 176.094 0.154 0.000 1.099 257 V CA -0.580 61.773 62.300 0.089 0.000 0.920 257 V CB 2.057 33.891 31.823 0.018 0.000 1.014 257 V HN 0.268 nan 8.190 nan 0.000 0.425 258 L N 3.037 124.306 121.223 0.076 0.000 2.301 258 L HA 0.518 4.858 4.340 -0.001 0.000 0.278 258 L C -0.045 176.830 176.870 0.008 0.000 1.022 258 L CA 0.049 54.919 54.840 0.050 0.000 0.854 258 L CB 1.571 43.531 42.059 -0.165 0.000 1.226 258 L HN 0.797 nan 8.230 nan 0.000 0.429 259 S N 3.738 119.480 115.700 0.070 0.000 2.411 259 S HA 0.284 4.754 4.470 -0.001 0.000 0.304 259 S C -0.055 174.616 174.600 0.119 0.000 1.098 259 S CA -0.506 57.747 58.200 0.088 0.000 1.068 259 S CB 0.119 63.381 63.200 0.103 0.000 1.032 259 S HN 0.600 nan 8.310 nan 0.000 0.511 260 c N 2.688 121.351 118.600 0.103 0.000 2.345 260 c HA 0.928 5.497 4.570 -0.001 0.000 0.370 260 c C 0.762 174.973 174.090 0.201 0.000 1.209 260 c CA -0.695 55.716 56.329 0.136 0.000 2.133 260 c CB 1.127 43.696 42.510 0.098 0.000 2.293 260 c HN 0.847 nan 8.230 nan 0.000 0.544 261 S N 0.064 115.900 115.700 0.227 0.000 2.550 261 S HA 0.860 5.329 4.470 -0.001 0.000 0.270 261 S C -1.447 173.354 174.600 0.335 0.000 1.145 261 S CA -0.643 57.630 58.200 0.122 0.000 0.852 261 S CB 1.150 64.276 63.200 -0.123 0.000 1.119 261 S HN 1.264 nan 8.310 nan 0.000 0.465 262 W N 0.578 121.829 121.300 -0.082 0.000 2.959 262 W HA 0.846 5.505 4.660 -0.001 0.000 0.358 262 W C -1.688 174.814 176.519 -0.028 0.000 1.228 262 W CA -0.851 56.450 57.345 -0.074 0.000 1.183 262 W CB 0.453 29.854 29.460 -0.098 0.000 1.467 262 W HN 0.719 nan 8.180 nan 0.000 0.578 263 E N 1.032 121.264 120.200 0.053 0.000 2.288 263 E HA 0.637 4.986 4.350 -0.001 0.000 0.268 263 E C -1.632 175.032 176.600 0.107 0.000 0.885 263 E CA -1.262 55.126 56.400 -0.020 0.000 0.767 263 E CB 3.136 32.745 29.700 -0.151 0.000 1.220 263 E HN 0.458 nan 8.360 nan 0.000 0.427 264 V N 1.426 121.450 119.914 0.183 0.000 3.114 264 V HA 0.463 4.583 4.120 -0.001 0.000 0.308 264 V C -1.541 174.690 176.094 0.229 0.000 1.168 264 V CA -0.893 61.515 62.300 0.181 0.000 1.015 264 V CB 2.179 34.051 31.823 0.081 0.000 1.050 264 V HN 0.575 nan 8.190 nan 0.000 0.433 265 R N 3.607 124.167 120.500 0.101 0.000 2.296 265 R HA 0.278 4.617 4.340 -0.001 0.000 0.323 265 R C 1.275 177.565 176.300 -0.016 0.000 1.067 265 R CA -0.119 55.924 56.100 -0.095 0.000 0.946 265 R CB 0.530 30.761 30.300 -0.116 0.000 0.991 265 R HN 0.758 nan 8.270 nan 0.000 0.448 266 K N 2.409 122.780 120.400 -0.049 0.000 2.169 266 K HA -0.292 4.027 4.320 -0.001 0.000 0.213 266 K C 1.016 177.624 176.600 0.014 0.000 1.050 266 K CA 2.398 58.679 56.287 -0.010 0.000 0.935 266 K CB 0.158 32.632 32.500 -0.044 0.000 0.722 266 K HN 0.524 nan 8.250 nan 0.000 0.468 267 E N -0.057 120.140 120.200 -0.005 0.000 2.250 267 E HA -0.032 4.317 4.350 -0.001 0.000 0.192 267 E C 1.889 178.517 176.600 0.046 0.000 0.986 267 E CA 0.375 56.783 56.400 0.014 0.000 0.849 267 E CB 0.101 29.799 29.700 -0.004 0.000 0.797 267 E HN 0.002 nan 8.360 nan 0.000 0.482 268 V N 0.860 120.814 119.914 0.067 0.000 2.788 268 V HA -0.024 4.095 4.120 -0.001 0.000 0.251 268 V C 2.022 178.221 176.094 0.176 0.000 1.068 268 V CA 1.458 63.831 62.300 0.122 0.000 1.090 268 V CB -0.244 31.671 31.823 0.152 0.000 0.710 268 V HN 0.350 nan 8.190 nan 0.000 0.467 269 A N 0.442 123.366 122.820 0.174 0.000 2.167 269 A HA -0.065 4.255 4.320 -0.001 0.000 0.214 269 A C 2.261 179.924 177.584 0.131 0.000 1.151 269 A CA 1.242 53.401 52.037 0.204 0.000 0.735 269 A CB -0.387 18.746 19.000 0.223 0.000 0.802 269 A HN 0.639 nan 8.150 nan 0.000 0.467 270 S N -1.707 114.048 115.700 0.092 0.000 2.603 270 S HA 0.153 4.622 4.470 -0.001 0.000 0.220 270 S C 0.916 175.547 174.600 0.053 0.000 0.967 270 S CA 0.838 59.076 58.200 0.063 0.000 0.920 270 S CB 0.019 63.245 63.200 0.043 0.000 0.773 270 S HN 0.279 nan 8.310 nan 0.000 0.529 271 S N -0.468 115.267 115.700 0.059 0.000 2.800 271 S HA 0.395 4.865 4.470 -0.001 0.000 0.266 271 S C -0.352 174.256 174.600 0.014 0.000 1.029 271 S CA -0.320 57.901 58.200 0.035 0.000 1.302 271 S CB 1.153 64.373 63.200 0.034 0.000 1.212 271 S HN 0.297 nan 8.310 nan 0.000 0.683 272 V N 2.276 122.203 119.914 0.021 0.000 3.049 272 V HA 0.647 4.766 4.120 -0.001 0.000 0.309 272 V C -1.181 174.870 176.094 -0.072 0.000 1.148 272 V CA -0.769 61.478 62.300 -0.088 0.000 0.990 272 V CB 2.338 34.046 31.823 -0.193 0.000 1.039 272 V HN 0.312 nan 8.190 nan 0.000 0.430 273 S N 2.675 118.270 115.700 -0.175 0.000 2.733 273 S HA 0.732 5.201 4.470 -0.001 0.000 0.307 273 S C -0.984 173.558 174.600 -0.097 0.000 1.127 273 S CA -0.487 57.693 58.200 -0.033 0.000 1.097 273 S CB 0.561 63.772 63.200 0.017 0.000 1.003 273 S HN 0.342 nan 8.310 nan 0.000 0.477 274 F N 1.783 121.780 119.950 0.077 0.000 2.371 274 F HA 0.729 5.255 4.527 -0.001 0.000 0.329 274 F C 1.246 177.070 175.800 0.040 0.000 1.107 274 F CA -0.001 58.038 58.000 0.064 0.000 1.137 274 F CB 1.288 40.326 39.000 0.063 0.000 1.214 274 F HN 0.795 nan 8.300 nan 0.000 0.536 275 G N 1.227 110.099 108.800 0.120 0.000 2.600 275 G HA2 0.611 4.570 3.960 -0.001 0.000 0.303 275 G HA3 0.611 4.570 3.960 -0.001 0.000 0.303 275 G C -2.247 172.311 174.900 -0.569 0.000 1.253 275 G CA -0.732 44.232 45.100 -0.227 0.000 0.974 275 G HN 0.480 nan 8.290 nan 0.000 0.483 276 L N 0.266 121.029 121.223 -0.767 0.000 2.296 276 L HA 0.778 5.118 4.340 -0.001 0.000 0.286 276 L C -1.281 175.144 176.870 -0.741 0.000 1.023 276 L CA -0.757 53.662 54.840 -0.702 0.000 0.812 276 L CB 0.673 42.447 42.059 -0.475 0.000 1.223 276 L HN 0.384 nan 8.230 nan 0.000 0.421 277 F N 4.510 124.471 119.950 0.018 0.000 2.593 277 F HA 0.713 5.239 4.527 -0.001 0.000 0.320 277 F C -0.763 175.195 175.800 0.263 0.000 1.060 277 F CA -0.583 57.505 58.000 0.147 0.000 0.940 277 F CB 1.816 40.837 39.000 0.036 0.000 1.268 277 F HN 0.463 nan 8.300 nan 0.000 0.475 278 Y N -0.593 119.826 120.300 0.198 0.000 2.641 278 Y HA 0.638 5.187 4.550 -0.001 0.000 0.333 278 Y C -1.934 174.007 175.900 0.068 0.000 1.174 278 Y CA -2.382 55.798 58.100 0.133 0.000 1.057 278 Y CB 1.406 39.978 38.460 0.187 0.000 1.322 278 Y HN 0.546 nan 8.280 nan 0.000 0.457 279 K N 1.492 121.899 120.400 0.012 0.000 2.656 279 K HA 0.443 4.762 4.320 -0.001 0.000 0.253 279 K C -3.504 172.926 176.600 -0.284 0.000 1.002 279 K CA -1.774 54.397 56.287 -0.192 0.000 0.880 279 K CB 2.571 34.981 32.500 -0.149 0.000 1.232 279 K HN 0.359 nan 8.250 nan 0.000 0.456 280 P HA -0.093 nan 4.420 nan 0.000 0.266 280 P C -0.392 176.785 177.300 -0.205 0.000 1.215 280 P CA 0.720 63.402 63.100 -0.697 0.000 0.763 280 P CB 0.596 31.828 31.700 -0.780 0.000 0.806 281 S N 2.465 118.085 115.700 -0.133 0.000 3.025 281 S HA -0.072 4.398 4.470 -0.001 0.000 0.857 281 S C -2.744 171.815 174.600 -0.068 0.000 0.978 281 S CA -1.019 57.137 58.200 -0.073 0.000 1.339 281 S CB -2.374 60.788 63.200 -0.062 0.000 0.955 281 S HN 0.363 nan 8.310 nan 0.000 0.248 282 P HA 0.084 nan 4.420 nan 0.000 0.270 282 P C 0.291 177.562 177.300 -0.048 0.000 1.181 282 P CA 1.161 64.236 63.100 -0.043 0.000 0.767 282 P CB 0.039 31.718 31.700 -0.034 0.000 0.799 283 D N -0.022 120.349 120.400 -0.047 0.000 3.061 283 D HA -0.164 4.475 4.640 -0.001 0.000 0.203 283 D C 0.851 177.117 176.300 -0.056 0.000 1.245 283 D CA 1.391 55.361 54.000 -0.050 0.000 0.812 283 D CB -0.619 40.157 40.800 -0.041 0.000 0.857 283 D HN 0.381 nan 8.370 nan 0.000 0.387 284 A N 1.322 124.099 122.820 -0.072 0.000 2.042 284 A HA 0.683 5.002 4.320 -0.001 0.000 0.204 284 A C 1.128 178.658 177.584 -0.089 0.000 1.712 284 A CA 0.783 52.774 52.037 -0.078 0.000 0.890 284 A CB 0.726 19.665 19.000 -0.101 0.000 1.176 284 A HN 0.900 nan 8.150 nan 0.000 0.573 285 G N 0.319 109.049 108.800 -0.117 0.000 1.882 285 G HA2 0.384 4.343 3.960 -0.001 0.000 0.256 285 G HA3 0.384 4.343 3.960 -0.001 0.000 0.256 285 G C -1.302 173.500 174.900 -0.163 0.000 2.065 285 G CA -0.460 44.566 45.100 -0.124 0.000 0.882 285 G HN 0.203 nan 8.290 nan 0.000 0.574 286 E N 1.479 121.600 120.200 -0.132 0.000 2.271 286 E HA 0.232 4.581 4.350 -0.001 0.000 0.255 286 E C 0.531 177.071 176.600 -0.100 0.000 1.177 286 E CA 0.601 56.924 56.400 -0.128 0.000 0.946 286 E CB 0.177 29.785 29.700 -0.154 0.000 1.009 286 E HN 0.527 nan 8.360 nan 0.000 0.451 287 E N 2.783 122.885 120.200 -0.164 0.000 2.222 287 E HA 0.252 4.601 4.350 -0.001 0.000 0.267 287 E C -0.677 176.055 176.600 0.219 0.000 0.963 287 E CA -0.896 55.437 56.400 -0.112 0.000 0.837 287 E CB 1.375 30.809 29.700 -0.443 0.000 1.183 287 E HN 0.434 nan 8.360 nan 0.000 0.403 288 E N 1.133 121.514 120.200 0.302 0.000 2.175 288 E HA 0.221 4.570 4.350 -0.001 0.000 0.278 288 E C -1.284 175.463 176.600 0.245 0.000 0.969 288 E CA -0.636 55.914 56.400 0.251 0.000 0.796 288 E CB 1.104 30.939 29.700 0.225 0.000 1.104 288 E HN 0.443 nan 8.360 nan 0.000 0.395 289 c N 3.926 122.612 118.600 0.143 0.000 2.466 289 c HA 0.807 5.377 4.570 -0.001 0.000 0.379 289 c C -0.342 173.772 174.090 0.040 0.000 1.251 289 c CA 0.225 56.610 56.329 0.094 0.000 2.263 289 c CB 0.016 42.486 42.510 -0.067 0.000 2.511 289 c HN 0.713 nan 8.230 nan 0.000 0.573 290 S N 5.151 120.886 115.700 0.059 0.000 2.586 290 S HA 0.668 5.137 4.470 -0.001 0.000 0.277 290 S C -3.181 171.451 174.600 0.053 0.000 1.131 290 S CA -0.656 57.579 58.200 0.059 0.000 0.848 290 S CB 1.216 64.452 63.200 0.059 0.000 1.091 290 S HN 0.913 nan 8.310 nan 0.000 0.453 291 P HA 0.525 nan 4.420 nan 0.000 0.281 291 P C -1.094 176.250 177.300 0.074 0.000 1.249 291 P CA -0.551 62.581 63.100 0.053 0.000 0.810 291 P CB 0.957 32.678 31.700 0.034 0.000 1.008 292 V N 3.185 123.158 119.914 0.099 0.000 2.350 292 V HA 0.221 4.341 4.120 -0.001 0.000 0.276 292 V C 0.746 176.899 176.094 0.098 0.000 1.028 292 V CA -0.537 61.850 62.300 0.145 0.000 0.860 292 V CB 0.793 32.756 31.823 0.233 0.000 0.990 292 V HN 0.418 nan 8.190 nan 0.000 0.453 293 L N 5.396 126.656 121.223 0.062 0.000 2.431 293 L HA 0.694 5.034 4.340 -0.001 0.000 0.260 293 L C 0.153 177.016 176.870 -0.012 0.000 1.098 293 L CA -0.837 53.988 54.840 -0.026 0.000 0.800 293 L CB 1.169 43.123 42.059 -0.175 0.000 1.210 293 L HN 0.542 nan 8.230 nan 0.000 0.465 294 R N 0.021 120.463 120.500 -0.097 0.000 2.651 294 R HA 0.504 4.844 4.340 -0.001 0.000 0.278 294 R C -1.435 174.777 176.300 -0.146 0.000 1.010 294 R CA -0.721 55.271 56.100 -0.180 0.000 0.896 294 R CB 2.585 32.754 30.300 -0.217 0.000 1.211 294 R HN 0.548 nan 8.270 nan 0.000 0.456 295 E N -0.403 119.709 120.200 -0.145 0.000 2.447 295 E HA 0.557 4.907 4.350 -0.001 0.000 0.258 295 E C -0.382 176.128 176.600 -0.150 0.000 0.916 295 E CA -0.935 55.394 56.400 -0.118 0.000 0.846 295 E CB 0.901 30.559 29.700 -0.069 0.000 1.517 295 E HN 0.558 nan 8.360 nan 0.000 0.418 296 G N -0.247 108.489 108.800 -0.107 0.000 2.477 296 G HA2 0.525 4.484 3.960 -0.001 0.000 0.304 296 G HA3 0.525 4.484 3.960 -0.001 0.000 0.304 296 G C -1.163 173.683 174.900 -0.089 0.000 1.175 296 G CA -0.308 44.734 45.100 -0.096 0.000 0.907 296 G HN 0.208 nan 8.290 nan 0.000 0.509 297 L N 1.225 122.408 121.223 -0.067 0.000 2.472 297 L HA 0.597 4.936 4.340 -0.001 0.000 0.256 297 L C 0.404 177.258 176.870 -0.026 0.000 1.560 297 L CA 0.896 55.699 54.840 -0.062 0.000 0.805 297 L CB 0.238 42.244 42.059 -0.088 0.000 1.017 297 L HN 1.572 nan 8.230 nan 0.000 0.519 298 G N 0.535 109.311 108.800 -0.040 0.000 2.603 298 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.686 298 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.686 298 G C 0.569 175.448 174.900 -0.035 0.000 1.286 298 G CA -0.163 44.915 45.100 -0.037 0.000 0.871 298 G HN 0.716 nan 8.290 nan 0.000 0.568 299 S N -0.857 114.817 115.700 -0.043 0.000 2.387 299 S HA -0.116 4.353 4.470 -0.001 0.000 0.230 299 S C 2.029 176.588 174.600 -0.068 0.000 1.035 299 S CA 2.070 60.240 58.200 -0.049 0.000 1.014 299 S CB -0.119 63.053 63.200 -0.047 0.000 0.836 299 S HN 0.848 nan 8.310 nan 0.000 0.466 300 L N 0.072 121.240 121.223 -0.091 0.000 2.590 300 L HA 0.418 4.757 4.340 -0.001 0.000 0.227 300 L C 0.588 177.260 176.870 -0.330 0.000 1.099 300 L CA 0.559 55.274 54.840 -0.208 0.000 0.872 300 L CB -0.340 41.559 42.059 -0.266 0.000 1.088 300 L HN 0.351 nan 8.230 nan 0.000 0.479 301 H N -1.382 117.651 119.070 -0.060 0.000 2.797 301 H HA 0.597 5.152 4.556 -0.001 0.000 0.372 301 H C -0.706 174.573 175.328 -0.081 0.000 1.168 301 H CA -0.342 55.668 56.048 -0.062 0.000 1.163 301 H CB 2.189 31.902 29.762 -0.083 0.000 1.778 301 H HN -0.255 nan 8.280 nan 0.000 0.551 302 T N 3.089 117.684 114.554 0.070 0.000 2.881 302 T HA 0.283 4.633 4.350 -0.001 0.000 0.291 302 T C 0.448 175.012 174.700 -0.227 0.000 0.990 302 T CA -0.836 61.209 62.100 -0.093 0.000 0.976 302 T CB 1.402 70.223 68.868 -0.078 0.000 0.970 302 T HN 0.218 nan 8.240 nan 0.000 0.438 303 R N 2.142 122.444 120.500 -0.331 0.000 2.637 303 R HA 0.417 4.757 4.340 -0.001 0.000 0.269 303 R C -0.212 175.627 176.300 -0.767 0.000 1.089 303 R CA -0.202 55.648 56.100 -0.417 0.000 1.177 303 R CB 0.411 30.533 30.300 -0.297 0.000 1.091 303 R HN 0.693 nan 8.270 nan 0.000 0.540 304 H N 0.776 119.430 119.070 -0.693 0.000 3.085 304 H HA 0.319 4.875 4.556 -0.001 0.000 0.356 304 H C -0.507 174.314 175.328 -0.845 0.000 1.178 304 H CA -0.546 54.995 56.048 -0.845 0.000 1.214 304 H CB 1.849 30.556 29.762 -1.758 0.000 1.881 304 H HN 0.623 nan 8.280 nan 0.000 0.538 305 H N 0.198 119.087 119.070 -0.301 0.000 2.771 305 H HA 0.614 5.170 4.556 -0.001 0.000 0.367 305 H C -0.512 174.871 175.328 0.091 0.000 1.172 305 H CA -0.736 55.270 56.048 -0.070 0.000 1.186 305 H CB 3.140 32.871 29.762 -0.052 0.000 1.790 305 H HN 0.454 nan 8.280 nan 0.000 0.556 306 c N 0.588 119.355 118.600 0.278 0.000 3.312 306 c HA 0.154 4.724 4.570 -0.001 0.000 0.332 306 c C -1.311 172.837 174.090 0.096 0.000 1.340 306 c CA -0.484 55.959 56.329 0.190 0.000 1.265 306 c CB 2.070 44.710 42.510 0.217 0.000 1.563 306 c HN 0.801 nan 8.230 nan 0.000 0.471 307 Q N 2.730 122.548 119.800 0.030 0.000 2.943 307 Q HA 0.341 4.680 4.340 -0.001 0.000 0.327 307 Q C -0.671 175.279 176.000 -0.083 0.000 0.937 307 Q CA -0.078 55.720 55.803 -0.008 0.000 0.914 307 Q CB 0.884 29.627 28.738 0.009 0.000 1.339 307 Q HN 0.705 nan 8.270 nan 0.000 0.417 308 I N 4.491 124.942 120.570 -0.199 0.000 2.872 308 I HA -0.073 4.096 4.170 -0.001 0.000 0.287 308 I C -1.763 174.220 176.117 -0.223 0.000 1.197 308 I CA -0.476 60.568 61.300 -0.426 0.000 1.390 308 I CB 0.034 37.626 38.000 -0.680 0.000 1.400 308 I HN 0.059 nan 8.210 nan 0.000 0.544 309 P HA 0.128 nan 4.420 nan 0.000 0.276 309 P C -0.676 176.646 177.300 0.036 0.000 1.244 309 P CA -0.274 62.829 63.100 0.006 0.000 0.801 309 P CB 1.947 33.679 31.700 0.054 0.000 1.006 310 V N 3.968 123.914 119.914 0.054 0.000 2.538 310 V HA 0.176 4.296 4.120 -0.001 0.000 0.265 310 V C -1.781 174.367 176.094 0.090 0.000 0.977 310 V CA -1.822 60.513 62.300 0.057 0.000 0.852 310 V CB 1.174 32.897 31.823 -0.168 0.000 1.058 310 V HN 0.384 nan 8.190 nan 0.000 0.462 311 P HA -0.098 nan 4.420 nan 0.000 0.210 311 P C 0.060 177.413 177.300 0.089 0.000 1.185 311 P CA 1.201 64.346 63.100 0.074 0.000 0.924 311 P CB 0.242 31.971 31.700 0.048 0.000 0.786 312 D N -1.849 118.604 120.400 0.089 0.000 2.425 312 D HA 0.168 4.807 4.640 -0.001 0.000 0.240 312 D C -2.011 174.403 176.300 0.190 0.000 1.080 312 D CA -2.218 51.867 54.000 0.143 0.000 0.836 312 D CB 1.235 42.140 40.800 0.175 0.000 1.125 312 D HN 0.008 nan 8.370 nan 0.000 0.525 313 P HA 0.175 nan 4.420 nan 0.000 0.260 313 P C 0.886 178.219 177.300 0.056 0.000 1.222 313 P CA 0.025 63.150 63.100 0.040 0.000 0.843 313 P CB 0.595 32.176 31.700 -0.198 0.000 1.159 314 A N 0.823 123.688 122.820 0.074 0.000 2.015 314 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 314 A C 1.926 179.524 177.584 0.024 0.000 1.163 314 A CA 2.146 54.213 52.037 0.051 0.000 0.646 314 A CB -1.565 17.469 19.000 0.057 0.000 0.806 314 A HN 0.345 nan 8.150 nan 0.000 0.448 315 T N -4.525 110.045 114.554 0.027 0.000 3.248 315 T HA 0.293 4.643 4.350 -0.001 0.000 0.271 315 T C 0.134 174.656 174.700 -0.296 0.000 1.005 315 T CA -0.218 61.822 62.100 -0.100 0.000 0.902 315 T CB -0.358 68.445 68.868 -0.107 0.000 1.102 315 T HN 0.465 nan 8.240 nan 0.000 0.548 316 H N -0.380 118.697 119.070 0.012 0.000 3.233 316 H HA 0.282 4.837 4.556 -0.001 0.000 0.232 316 H C 1.280 176.649 175.328 0.068 0.000 1.322 316 H CA -0.335 55.725 56.048 0.021 0.000 1.043 316 H CB 0.429 30.228 29.762 0.062 0.000 2.572 316 H HN 0.454 nan 8.280 nan 0.000 0.597 317 G N 1.029 109.880 108.800 0.086 0.000 3.352 317 G HA2 0.043 4.003 3.960 -0.001 0.000 0.236 317 G HA3 0.043 4.003 3.960 -0.001 0.000 0.236 317 G C 0.349 175.293 174.900 0.074 0.000 1.324 317 G CA 0.373 45.501 45.100 0.047 0.000 1.404 317 G HN 0.164 nan 8.290 nan 0.000 0.542 318 Q N -0.178 119.709 119.800 0.144 0.000 2.567 318 Q HA 0.387 4.727 4.340 -0.001 0.000 0.233 318 Q C -1.927 174.168 176.000 0.158 0.000 0.833 318 Q CA -0.635 55.238 55.803 0.117 0.000 0.844 318 Q CB 0.667 29.426 28.738 0.036 0.000 1.423 318 Q HN 0.223 nan 8.270 nan 0.000 0.442 319 Y N 2.963 123.266 120.300 0.006 0.000 2.341 319 Y HA 0.568 5.118 4.550 -0.001 0.000 0.337 319 Y C -0.017 175.902 175.900 0.032 0.000 1.014 319 Y CA -0.908 57.216 58.100 0.040 0.000 1.111 319 Y CB 1.436 39.919 38.460 0.039 0.000 1.194 319 Y HN 0.518 nan 8.280 nan 0.000 0.462 320 I N 4.330 124.984 120.570 0.140 0.000 2.321 320 I HA 0.333 4.502 4.170 -0.001 0.000 0.291 320 I C -0.729 175.474 176.117 0.143 0.000 0.998 320 I CA -0.735 60.625 61.300 0.099 0.000 1.227 320 I CB 0.933 38.959 38.000 0.043 0.000 1.368 320 I HN 0.213 nan 8.210 nan 0.000 0.466 321 V N 5.337 125.317 119.914 0.111 0.000 2.547 321 V HA 0.549 4.668 4.120 -0.001 0.000 0.299 321 V C -0.060 176.059 176.094 0.043 0.000 1.040 321 V CA -0.220 62.139 62.300 0.100 0.000 0.913 321 V CB 2.051 33.900 31.823 0.042 0.000 0.992 321 V HN 0.812 nan 8.190 nan 0.000 0.449 322 S N 3.512 119.239 115.700 0.045 0.000 2.546 322 S HA 0.704 5.174 4.470 -0.001 0.000 0.274 322 S C -1.639 172.913 174.600 -0.080 0.000 1.121 322 S CA -0.508 57.695 58.200 0.005 0.000 0.887 322 S CB 2.030 65.276 63.200 0.076 0.000 1.094 322 S HN 0.497 nan 8.310 nan 0.000 0.474 323 V N 5.162 124.967 119.914 -0.182 0.000 2.409 323 V HA 0.709 4.829 4.120 -0.001 0.000 0.291 323 V C -0.708 175.393 176.094 0.012 0.000 1.020 323 V CA -0.029 62.056 62.300 -0.357 0.000 0.848 323 V CB 1.069 32.385 31.823 -0.844 0.000 0.990 323 V HN 0.986 nan 8.190 nan 0.000 0.430 324 Q N 5.396 125.351 119.800 0.259 0.000 2.633 324 Q HA 0.563 4.902 4.340 -0.001 0.000 0.289 324 Q C -3.135 173.049 176.000 0.306 0.000 0.940 324 Q CA -2.171 53.872 55.803 0.401 0.000 0.785 324 Q CB 1.998 30.867 28.738 0.219 0.000 1.467 324 Q HN 0.329 nan 8.270 nan 0.000 0.401 325 P HA 0.075 nan 4.420 nan 0.000 0.266 325 P C -0.971 176.344 177.300 0.024 0.000 1.195 325 P CA 0.129 63.097 63.100 -0.221 0.000 0.768 325 P CB 0.461 31.997 31.700 -0.274 0.000 0.838 326 R N 1.695 122.217 120.500 0.036 0.000 2.598 326 R HA 0.360 4.700 4.340 -0.001 0.000 0.279 326 R C 0.481 176.812 176.300 0.052 0.000 0.984 326 R CA -0.990 55.192 56.100 0.137 0.000 0.999 326 R CB 1.077 31.475 30.300 0.163 0.000 1.114 326 R HN 0.379 nan 8.270 nan 0.000 0.493 327 R N 1.747 122.282 120.500 0.058 0.000 2.474 327 R HA 0.059 4.398 4.340 -0.001 0.000 0.339 327 R C -1.150 175.181 176.300 0.053 0.000 1.033 327 R CA 0.257 56.376 56.100 0.032 0.000 0.997 327 R CB 0.060 30.376 30.300 0.027 0.000 0.963 327 R HN 0.589 nan 8.270 nan 0.000 0.438 328 A N 5.253 128.096 122.820 0.038 0.000 2.293 328 A HA 0.318 4.638 4.320 -0.001 0.000 0.312 328 A C -0.830 176.784 177.584 0.051 0.000 1.309 328 A CA -0.689 51.379 52.037 0.051 0.000 0.839 328 A CB 0.817 19.841 19.000 0.041 0.000 1.155 328 A HN 0.755 nan 8.150 nan 0.000 0.501 329 E N 1.595 121.846 120.200 0.085 0.000 2.199 329 E HA 0.331 4.680 4.350 -0.001 0.000 0.269 329 E C -0.799 175.903 176.600 0.169 0.000 0.899 329 E CA -0.726 55.723 56.400 0.081 0.000 0.772 329 E CB 2.388 32.108 29.700 0.033 0.000 1.155 329 E HN 0.576 nan 8.360 nan 0.000 0.408 330 K N 2.264 122.738 120.400 0.122 0.000 2.227 330 K HA 0.223 4.543 4.320 -0.001 0.000 0.280 330 K C -1.091 175.630 176.600 0.201 0.000 1.041 330 K CA -0.643 55.744 56.287 0.168 0.000 0.905 330 K CB 0.481 33.031 32.500 0.082 0.000 1.068 330 K HN 0.459 nan 8.250 nan 0.000 0.470 331 H N 3.692 122.765 119.070 0.004 0.000 2.552 331 H HA 0.334 4.889 4.556 -0.001 0.000 0.311 331 H C -0.347 174.982 175.328 0.002 0.000 1.071 331 H CA -0.329 55.720 56.048 0.003 0.000 1.307 331 H CB 0.476 30.239 29.762 0.001 0.000 1.416 331 H HN 0.384 nan 8.280 nan 0.000 0.464 332 I N 2.237 122.865 120.570 0.096 0.000 2.509 332 I HA 0.257 4.427 4.170 -0.001 0.000 0.293 332 I C 0.026 176.171 176.117 0.046 0.000 1.020 332 I CA -0.969 60.367 61.300 0.060 0.000 1.088 332 I CB 1.990 40.011 38.000 0.036 0.000 1.267 332 I HN 0.372 nan 8.210 nan 0.000 0.430 333 K N 4.202 124.625 120.400 0.038 0.000 2.299 333 K HA 0.307 4.626 4.320 -0.001 0.000 0.268 333 K C 0.717 177.332 176.600 0.026 0.000 1.075 333 K CA -0.248 56.056 56.287 0.027 0.000 0.936 333 K CB 0.964 33.474 32.500 0.016 0.000 1.228 333 K HN 0.721 nan 8.250 nan 0.000 0.454 334 S N 1.704 117.423 115.700 0.032 0.000 2.426 334 S HA -0.331 4.139 4.470 -0.001 0.000 0.253 334 S C 1.788 176.423 174.600 0.058 0.000 1.104 334 S CA 2.178 60.405 58.200 0.045 0.000 1.158 334 S CB -0.583 62.651 63.200 0.057 0.000 1.043 334 S HN 0.820 nan 8.310 nan 0.000 0.443 335 S N 0.405 116.139 115.700 0.058 0.000 2.368 335 S HA -0.161 4.309 4.470 -0.001 0.000 0.226 335 S C 1.777 176.420 174.600 0.071 0.000 1.044 335 S CA 1.819 60.064 58.200 0.075 0.000 1.062 335 S CB -0.423 62.760 63.200 -0.028 0.000 0.931 335 S HN 0.609 nan 8.310 nan 0.000 0.440 336 V N 0.254 120.180 119.914 0.020 0.000 3.444 336 V HA 0.455 4.574 4.120 -0.001 0.000 0.308 336 V C -0.645 175.449 176.094 0.001 0.000 1.371 336 V CA 0.064 62.368 62.300 0.006 0.000 1.141 336 V CB -0.748 31.064 31.823 -0.019 0.000 1.037 336 V HN 0.448 nan 8.190 nan 0.000 0.433 337 N N 1.534 120.241 118.700 0.012 0.000 2.813 337 N HA 0.501 5.241 4.740 -0.001 0.000 0.282 337 N C -0.919 174.595 175.510 0.007 0.000 1.748 337 N CA -0.184 52.868 53.050 0.002 0.000 0.860 337 N CB 0.945 39.437 38.487 0.009 0.000 1.204 337 N HN 0.380 nan 8.380 nan 0.000 0.490 338 I N 0.888 121.456 120.570 -0.003 0.000 2.336 338 I HA 0.250 4.419 4.170 -0.001 0.000 0.292 338 I C -0.146 175.952 176.117 -0.032 0.000 0.991 338 I CA -0.544 60.753 61.300 -0.005 0.000 1.227 338 I CB 1.577 39.573 38.000 -0.006 0.000 1.366 338 I HN 0.270 nan 8.210 nan 0.000 0.466 339 Q N 8.014 127.803 119.800 -0.017 0.000 2.325 339 Q HA 0.503 4.843 4.340 -0.001 0.000 0.270 339 Q C -1.298 174.699 176.000 -0.005 0.000 1.020 339 Q CA -0.754 55.037 55.803 -0.020 0.000 0.785 339 Q CB 1.797 30.532 28.738 -0.006 0.000 1.259 339 Q HN 0.619 nan 8.270 nan 0.000 0.452 340 M N 2.073 121.668 119.600 -0.008 0.000 2.255 340 M HA 0.484 4.964 4.480 -0.001 0.000 0.336 340 M C 0.196 176.507 176.300 0.018 0.000 1.135 340 M CA -0.550 54.753 55.300 0.006 0.000 1.145 340 M CB 1.218 33.816 32.600 -0.003 0.000 1.473 340 M HN 0.721 nan 8.290 nan 0.000 0.462 341 A N 3.102 125.936 122.820 0.024 0.000 2.425 341 A HA 0.468 4.787 4.320 -0.001 0.000 0.249 341 A C -2.257 175.354 177.584 0.045 0.000 1.084 341 A CA -1.260 50.796 52.037 0.032 0.000 0.781 341 A CB -0.727 18.292 19.000 0.031 0.000 1.019 341 A HN 0.502 nan 8.150 nan 0.000 0.490 342 P HA 0.180 nan 4.420 nan 0.000 0.268 342 P C -2.464 174.886 177.300 0.084 0.000 1.204 342 P CA -0.695 62.441 63.100 0.060 0.000 0.768 342 P CB 0.017 31.754 31.700 0.062 0.000 0.842 343 P HA 0.084 nan 4.420 nan 0.000 0.277 343 P C -0.225 177.147 177.300 0.119 0.000 1.276 343 P CA -0.197 62.987 63.100 0.141 0.000 0.788 343 P CB 0.418 32.248 31.700 0.217 0.000 1.114 344 S N -0.885 114.886 115.700 0.118 0.000 2.593 344 S HA 0.707 5.176 4.470 -0.001 0.000 0.297 344 S C -0.456 174.223 174.600 0.131 0.000 1.112 344 S CA -0.859 57.402 58.200 0.101 0.000 1.043 344 S CB 0.933 64.171 63.200 0.063 0.000 1.054 344 S HN 0.446 nan 8.310 nan 0.000 0.516 345 L N 1.137 122.429 121.223 0.113 0.000 2.422 345 L HA 0.561 4.900 4.340 -0.001 0.000 0.264 345 L C -1.195 175.718 176.870 0.072 0.000 0.984 345 L CA -0.384 54.530 54.840 0.123 0.000 0.819 345 L CB 2.021 44.156 42.059 0.127 0.000 1.330 345 L HN 0.804 nan 8.230 nan 0.000 0.410 346 Q N 3.062 122.886 119.800 0.039 0.000 2.345 346 Q HA 0.455 4.794 4.340 -0.001 0.000 0.275 346 Q C -1.185 174.763 176.000 -0.087 0.000 1.063 346 Q CA -0.725 55.066 55.803 -0.019 0.000 0.819 346 Q CB 3.388 32.109 28.738 -0.028 0.000 1.356 346 Q HN 0.502 nan 8.270 nan 0.000 0.418 347 V N -0.987 118.824 119.914 -0.171 0.000 2.481 347 V HA 0.848 4.967 4.120 -0.001 0.000 0.286 347 V C 0.076 176.039 176.094 -0.218 0.000 1.042 347 V CA -0.207 61.887 62.300 -0.344 0.000 0.928 347 V CB 1.130 32.514 31.823 -0.731 0.000 0.986 347 V HN 0.949 nan 8.190 nan 0.000 0.462 348 T N 1.689 116.129 114.554 -0.190 0.000 2.773 348 T HA 0.749 5.098 4.350 -0.001 0.000 0.278 348 T C -0.761 173.818 174.700 -0.202 0.000 1.011 348 T CA -0.860 61.149 62.100 -0.151 0.000 1.014 348 T CB 2.200 70.991 68.868 -0.129 0.000 1.293 348 T HN 0.989 nan 8.240 nan 0.000 0.554 349 K N 0.644 120.904 120.400 -0.233 0.000 2.588 349 K HA 0.396 4.715 4.320 -0.001 0.000 0.250 349 K C -1.629 174.831 176.600 -0.233 0.000 0.972 349 K CA -0.600 55.471 56.287 -0.359 0.000 0.821 349 K CB 1.867 34.064 32.500 -0.505 0.000 1.249 349 K HN 0.729 nan 8.250 nan 0.000 0.442 350 D N 1.944 122.222 120.400 -0.205 0.000 2.506 350 D HA 0.354 4.994 4.640 -0.001 0.000 0.272 350 D C 1.341 177.552 176.300 -0.149 0.000 1.214 350 D CA 0.603 54.519 54.000 -0.141 0.000 1.067 350 D CB 1.185 41.925 40.800 -0.101 0.000 1.117 350 D HN 0.612 nan 8.370 nan 0.000 0.578 351 G N 0.756 109.496 108.800 -0.101 0.000 3.665 351 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.251 351 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.251 351 G C 0.792 175.630 174.900 -0.103 0.000 0.940 351 G CA 2.205 47.254 45.100 -0.084 0.000 0.741 351 G HN 0.719 nan 8.290 nan 0.000 1.302 352 D N -1.111 119.241 120.400 -0.081 0.000 2.433 352 D HA 0.223 4.863 4.640 -0.001 0.000 0.211 352 D C 0.530 176.792 176.300 -0.063 0.000 1.114 352 D CA 0.460 54.422 54.000 -0.063 0.000 0.837 352 D CB 0.155 40.947 40.800 -0.013 0.000 0.984 352 D HN 0.290 nan 8.370 nan 0.000 0.505 353 S N -0.220 115.419 115.700 -0.102 0.000 2.532 353 S HA 0.466 4.936 4.470 -0.001 0.000 0.299 353 S C -0.832 173.707 174.600 -0.103 0.000 1.105 353 S CA -0.840 57.342 58.200 -0.030 0.000 1.018 353 S CB 0.946 64.146 63.200 -0.000 0.000 1.021 353 S HN 0.086 nan 8.310 nan 0.000 0.483 354 Y N 1.162 121.423 120.300 -0.065 0.000 2.326 354 Y HA 0.591 5.140 4.550 -0.001 0.000 0.324 354 Y C 1.037 176.842 175.900 -0.158 0.000 1.291 354 Y CA -0.076 57.942 58.100 -0.136 0.000 1.348 354 Y CB 1.123 39.475 38.460 -0.180 0.000 1.294 354 Y HN 0.613 nan 8.280 nan 0.000 0.525 355 S N 0.946 116.627 115.700 -0.032 0.000 2.588 355 S HA 0.670 5.139 4.470 -0.001 0.000 0.275 355 S C -1.570 172.961 174.600 -0.115 0.000 1.130 355 S CA -0.868 57.294 58.200 -0.064 0.000 0.855 355 S CB 1.542 64.708 63.200 -0.057 0.000 1.116 355 S HN 0.360 nan 8.310 nan 0.000 0.472 356 L N 1.515 122.718 121.223 -0.034 0.000 2.331 356 L HA 0.693 5.032 4.340 -0.001 0.000 0.275 356 L C 0.139 177.099 176.870 0.150 0.000 1.022 356 L CA -0.400 54.459 54.840 0.031 0.000 0.812 356 L CB 0.878 42.989 42.059 0.088 0.000 1.257 356 L HN 0.443 nan 8.230 nan 0.000 0.435 357 R N 1.499 122.064 120.500 0.107 0.000 2.538 357 R HA 0.512 4.852 4.340 -0.001 0.000 0.292 357 R C -1.972 174.363 176.300 0.058 0.000 1.008 357 R CA -0.631 55.428 56.100 -0.068 0.000 0.896 357 R CB 1.923 32.131 30.300 -0.153 0.000 1.187 357 R HN 0.779 nan 8.270 nan 0.000 0.440 358 W N 2.539 123.759 121.300 -0.134 0.000 2.739 358 W HA 0.560 5.220 4.660 -0.001 0.000 0.331 358 W C -0.736 175.666 176.519 -0.196 0.000 1.049 358 W CA -0.799 56.451 57.345 -0.159 0.000 1.234 358 W CB 0.888 30.216 29.460 -0.220 0.000 1.404 358 W HN 0.274 nan 8.180 nan 0.000 0.477 359 E N 1.274 121.444 120.200 -0.051 0.000 2.232 359 E HA 0.613 4.962 4.350 -0.001 0.000 0.264 359 E C -0.854 175.749 176.600 0.005 0.000 0.973 359 E CA -1.134 55.175 56.400 -0.152 0.000 0.849 359 E CB 2.280 31.901 29.700 -0.131 0.000 1.198 359 E HN 0.466 nan 8.360 nan 0.000 0.407 360 T N -0.360 114.187 114.554 -0.012 0.000 2.956 360 T HA 0.253 4.602 4.350 -0.001 0.000 0.312 360 T C -0.539 174.171 174.700 0.015 0.000 1.151 360 T CA -0.827 61.312 62.100 0.064 0.000 1.024 360 T CB 1.159 70.118 68.868 0.151 0.000 1.140 360 T HN 0.443 nan 8.240 nan 0.000 0.473 361 M N 3.960 123.573 119.600 0.022 0.000 2.260 361 M HA 0.184 4.663 4.480 -0.001 0.000 0.348 361 M C -0.152 176.154 176.300 0.009 0.000 1.342 361 M CA 0.324 55.629 55.300 0.009 0.000 1.040 361 M CB 0.042 32.651 32.600 0.014 0.000 1.810 361 M HN 0.642 nan 8.290 nan 0.000 0.453 362 K N 5.883 126.284 120.400 0.002 0.000 2.379 362 K HA 0.239 4.558 4.320 -0.001 0.000 0.284 362 K C -0.198 176.408 176.600 0.011 0.000 1.044 362 K CA 0.054 56.348 56.287 0.012 0.000 0.974 362 K CB 0.575 33.073 32.500 -0.003 0.000 0.962 362 K HN 0.688 nan 8.250 nan 0.000 0.474 363 M N 2.468 122.092 119.600 0.040 0.000 2.240 363 M HA 0.063 4.543 4.480 -0.001 0.000 0.333 363 M C 1.709 177.978 176.300 -0.051 0.000 1.110 363 M CA 0.179 55.486 55.300 0.012 0.000 1.173 363 M CB 0.621 33.254 32.600 0.054 0.000 1.458 363 M HN 0.642 nan 8.290 nan 0.000 0.458 364 R N 1.814 122.223 120.500 -0.152 0.000 2.094 364 R HA -0.131 4.209 4.340 -0.001 0.000 0.239 364 R C -0.280 175.861 176.300 -0.265 0.000 1.137 364 R CA 1.684 57.598 56.100 -0.310 0.000 0.943 364 R CB 0.058 29.977 30.300 -0.635 0.000 0.850 364 R HN 0.569 nan 8.270 nan 0.000 0.433 365 Y N 0.494 120.775 120.300 -0.031 0.000 2.341 365 Y HA 0.124 4.674 4.550 -0.001 0.000 0.340 365 Y C 0.833 176.675 175.900 -0.097 0.000 0.997 365 Y CA -0.619 57.463 58.100 -0.031 0.000 1.149 365 Y CB 1.664 40.051 38.460 -0.122 0.000 1.171 365 Y HN 0.113 nan 8.280 nan 0.000 0.494 366 E N 1.104 121.395 120.200 0.152 0.000 2.347 366 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 366 E C 1.534 178.147 176.600 0.022 0.000 1.008 366 E CA 0.611 57.055 56.400 0.074 0.000 0.852 366 E CB 0.005 29.761 29.700 0.093 0.000 0.783 366 E HN 0.741 nan 8.360 nan 0.000 0.505 367 H N 0.001 119.072 119.070 0.003 0.000 2.555 367 H HA 0.073 4.628 4.556 -0.001 0.000 0.269 367 H C 0.537 175.787 175.328 -0.130 0.000 0.988 367 H CA 0.231 56.255 56.048 -0.040 0.000 1.178 367 H CB -0.140 29.617 29.762 -0.008 0.000 1.373 367 H HN 0.069 nan 8.280 nan 0.000 0.588 368 I N 3.823 123.990 120.570 -0.672 0.000 2.308 368 I HA 0.026 4.196 4.170 -0.001 0.000 0.293 368 I C -0.062 175.668 176.117 -0.645 0.000 1.078 368 I CA -0.308 60.552 61.300 -0.733 0.000 1.292 368 I CB 0.630 38.079 38.000 -0.919 0.000 1.423 368 I HN 0.044 nan 8.210 nan 0.000 0.493 369 D N 5.374 125.507 120.400 -0.445 0.000 2.393 369 D HA 0.280 4.920 4.640 -0.001 0.000 0.246 369 D C -0.276 175.682 176.300 -0.570 0.000 1.275 369 D CA 0.258 54.020 54.000 -0.395 0.000 0.979 369 D CB 0.718 41.415 40.800 -0.170 0.000 1.101 369 D HN 0.505 nan 8.370 nan 0.000 0.505 370 H N -1.658 117.308 119.070 -0.173 0.000 2.894 370 H HA 0.386 4.942 4.556 -0.001 0.000 0.367 370 H C -0.824 174.292 175.328 -0.353 0.000 1.144 370 H CA -0.611 55.248 56.048 -0.316 0.000 1.180 370 H CB 2.008 31.523 29.762 -0.411 0.000 1.758 370 H HN 0.030 nan 8.280 nan 0.000 0.541 371 T N 3.286 117.688 114.554 -0.254 0.000 2.815 371 T HA 0.352 4.702 4.350 -0.001 0.000 0.289 371 T C -0.841 173.760 174.700 -0.164 0.000 1.000 371 T CA -0.573 61.435 62.100 -0.154 0.000 0.958 371 T CB 0.163 69.005 68.868 -0.044 0.000 0.944 371 T HN 0.230 nan 8.240 nan 0.000 0.442 372 F N 1.725 121.789 119.950 0.190 0.000 2.403 372 F HA 0.532 5.058 4.527 -0.001 0.000 0.326 372 F C 1.035 176.840 175.800 0.009 0.000 1.081 372 F CA -0.901 57.148 58.000 0.080 0.000 1.041 372 F CB 1.124 40.089 39.000 -0.059 0.000 1.234 372 F HN 0.373 nan 8.300 nan 0.000 0.503 373 E N 2.743 122.971 120.200 0.047 0.000 2.402 373 E HA 0.322 4.671 4.350 -0.001 0.000 0.244 373 E C -1.128 175.399 176.600 -0.122 0.000 0.945 373 E CA -0.489 55.858 56.400 -0.088 0.000 0.774 373 E CB 1.083 30.582 29.700 -0.334 0.000 1.296 373 E HN 0.581 nan 8.360 nan 0.000 0.414 374 I N 0.943 121.428 120.570 -0.140 0.000 2.612 374 I HA 0.468 4.638 4.170 -0.001 0.000 0.295 374 I C -0.663 175.488 176.117 0.057 0.000 1.011 374 I CA -0.225 60.999 61.300 -0.127 0.000 1.326 374 I CB 1.301 39.159 38.000 -0.237 0.000 1.427 374 I HN 0.456 nan 8.210 nan 0.000 0.537 375 Q N 4.721 124.590 119.800 0.115 0.000 2.331 375 Q HA 0.360 4.700 4.340 -0.001 0.000 0.249 375 Q C -2.145 174.053 176.000 0.330 0.000 0.913 375 Q CA -0.748 55.129 55.803 0.125 0.000 0.874 375 Q CB 1.531 30.210 28.738 -0.098 0.000 1.384 375 Q HN 0.796 nan 8.270 nan 0.000 0.427 376 Y N 0.850 121.336 120.300 0.310 0.000 2.602 376 Y HA 0.848 5.397 4.550 -0.001 0.000 0.342 376 Y C -1.165 175.006 175.900 0.452 0.000 1.029 376 Y CA -1.253 57.137 58.100 0.483 0.000 1.080 376 Y CB 1.471 40.188 38.460 0.427 0.000 1.284 376 Y HN 0.633 nan 8.280 nan 0.000 0.485 377 R N 2.138 122.951 120.500 0.522 0.000 2.561 377 R HA 0.313 4.653 4.340 -0.001 0.000 0.266 377 R C -1.859 174.496 176.300 0.091 0.000 1.091 377 R CA -0.819 55.357 56.100 0.126 0.000 0.927 377 R CB 1.923 32.010 30.300 -0.356 0.000 1.240 377 R HN 0.971 nan 8.270 nan 0.000 0.449 378 K N 3.183 123.535 120.400 -0.080 0.000 2.412 378 K HA -0.077 4.242 4.320 -0.001 0.000 0.284 378 K C 0.765 177.200 176.600 -0.277 0.000 1.046 378 K CA 0.191 56.232 56.287 -0.410 0.000 0.999 378 K CB 0.717 33.005 32.500 -0.352 0.000 0.941 378 K HN 0.647 nan 8.250 nan 0.000 0.474 379 D N 2.718 122.974 120.400 -0.240 0.000 2.565 379 D HA -0.199 4.441 4.640 -0.001 0.000 0.189 379 D C -0.353 175.873 176.300 -0.123 0.000 1.052 379 D CA 1.688 55.703 54.000 0.024 0.000 0.889 379 D CB 0.022 40.820 40.800 -0.004 0.000 0.911 379 D HN 0.607 nan 8.370 nan 0.000 0.464 380 T N -0.057 114.391 114.554 -0.176 0.000 2.910 380 T HA 0.690 5.040 4.350 -0.001 0.000 0.323 380 T C -0.154 174.424 174.700 -0.203 0.000 1.091 380 T CA 0.047 62.038 62.100 -0.182 0.000 0.960 380 T CB 1.114 69.898 68.868 -0.140 0.000 1.024 380 T HN 0.355 nan 8.240 nan 0.000 0.509 381 A N 2.479 125.144 122.820 -0.259 0.000 1.610 381 A HA 0.378 4.697 4.320 -0.001 0.000 0.236 381 A C 0.299 177.670 177.584 -0.355 0.000 1.723 381 A CA -1.069 50.818 52.037 -0.250 0.000 1.769 381 A CB -1.073 17.802 19.000 -0.209 0.000 0.649 381 A HN 0.561 nan 8.150 nan 0.000 0.829 382 T N 1.096 115.454 114.554 -0.326 0.000 2.809 382 T HA -0.119 4.230 4.350 -0.001 0.000 0.283 382 T C 1.411 175.918 174.700 -0.322 0.000 1.031 382 T CA 1.762 63.642 62.100 -0.367 0.000 1.135 382 T CB 0.095 68.855 68.868 -0.180 0.000 1.070 382 T HN 0.636 nan 8.240 nan 0.000 0.488 383 W N 2.050 123.250 121.300 -0.167 0.000 2.304 383 W HA -0.218 4.441 4.660 -0.001 0.000 0.315 383 W C 2.467 178.910 176.519 -0.127 0.000 1.233 383 W CA 0.932 58.171 57.345 -0.176 0.000 1.261 383 W CB -0.387 28.917 29.460 -0.261 0.000 1.150 383 W HN 0.763 nan 8.180 nan 0.000 0.494 384 K N -0.332 120.134 120.400 0.110 0.000 2.250 384 K HA -0.268 4.052 4.320 -0.001 0.000 0.217 384 K C 0.047 176.665 176.600 0.029 0.000 1.010 384 K CA 2.125 58.439 56.287 0.045 0.000 0.937 384 K CB -0.721 31.779 32.500 -0.001 0.000 0.892 384 K HN 0.313 nan 8.250 nan 0.000 0.481 385 D N -0.076 120.325 120.400 0.001 0.000 2.438 385 D HA 0.272 4.911 4.640 -0.001 0.000 0.257 385 D C -0.775 175.515 176.300 -0.016 0.000 1.148 385 D CA -0.227 53.767 54.000 -0.010 0.000 0.902 385 D CB 1.620 42.403 40.800 -0.029 0.000 1.062 385 D HN -0.102 nan 8.370 nan 0.000 0.518 386 S N 0.538 116.242 115.700 0.008 0.000 2.656 386 S HA 0.283 4.753 4.470 -0.001 0.000 0.273 386 S C -0.403 174.170 174.600 -0.044 0.000 1.168 386 S CA -0.993 57.196 58.200 -0.017 0.000 0.817 386 S CB 2.317 65.561 63.200 0.072 0.000 1.146 386 S HN 0.236 nan 8.310 nan 0.000 0.475 387 K N 2.130 122.442 120.400 -0.146 0.000 2.166 387 K HA 0.126 4.445 4.320 -0.001 0.000 0.273 387 K C -0.291 176.280 176.600 -0.047 0.000 1.095 387 K CA 0.181 56.385 56.287 -0.138 0.000 0.985 387 K CB 0.142 32.464 32.500 -0.296 0.000 1.172 387 K HN 0.403 nan 8.250 nan 0.000 0.401 388 T N 3.976 118.533 114.554 0.005 0.000 3.414 388 T HA 0.050 4.399 4.350 -0.001 0.000 0.304 388 T C -0.188 174.542 174.700 0.050 0.000 1.241 388 T CA -0.535 61.586 62.100 0.034 0.000 1.076 388 T CB -0.171 68.716 68.868 0.032 0.000 1.134 388 T HN 0.333 nan 8.240 nan 0.000 0.759 389 E N 2.004 122.248 120.200 0.075 0.000 2.349 389 E HA 0.377 4.727 4.350 -0.001 0.000 0.262 389 E C 0.404 177.054 176.600 0.082 0.000 1.088 389 E CA -0.132 56.324 56.400 0.092 0.000 0.899 389 E CB 1.452 31.231 29.700 0.132 0.000 1.044 389 E HN 0.636 nan 8.360 nan 0.000 0.420 390 T N -0.074 114.540 114.554 0.100 0.000 3.109 390 T HA 0.555 4.904 4.350 -0.001 0.000 0.311 390 T C -0.909 173.886 174.700 0.158 0.000 1.011 390 T CA -0.770 61.400 62.100 0.117 0.000 1.026 390 T CB 0.146 69.084 68.868 0.117 0.000 1.047 390 T HN 0.138 nan 8.240 nan 0.000 0.448 391 L N 2.046 123.403 121.223 0.223 0.000 2.298 391 L HA 0.777 5.117 4.340 -0.001 0.000 0.268 391 L C 0.079 177.111 176.870 0.270 0.000 1.010 391 L CA -0.935 54.060 54.840 0.259 0.000 0.812 391 L CB 1.382 43.650 42.059 0.349 0.000 1.331 391 L HN 0.578 nan 8.230 nan 0.000 0.450 392 Q N 1.228 121.158 119.800 0.216 0.000 2.303 392 Q HA 0.298 4.637 4.340 -0.001 0.000 0.267 392 Q C -0.996 175.086 176.000 0.137 0.000 1.011 392 Q CA -0.284 55.602 55.803 0.139 0.000 0.740 392 Q CB 1.304 30.089 28.738 0.079 0.000 1.250 392 Q HN 0.677 nan 8.270 nan 0.000 0.458 393 N N 0.310 119.100 118.700 0.149 0.000 2.714 393 N HA -0.221 4.518 4.740 -0.001 0.000 0.250 393 N C -0.984 174.508 175.510 -0.031 0.000 1.117 393 N CA 1.246 54.364 53.050 0.113 0.000 0.719 393 N CB -0.930 37.595 38.487 0.063 0.000 1.081 393 N HN 0.590 nan 8.380 nan 0.000 0.557 394 A N -1.129 121.756 122.820 0.109 0.000 2.311 394 A HA 0.761 5.080 4.320 -0.001 0.000 0.334 394 A C 0.592 177.840 177.584 -0.560 0.000 1.139 394 A CA -0.323 51.655 52.037 -0.099 0.000 0.830 394 A CB 1.065 20.172 19.000 0.178 0.000 1.234 394 A HN 0.337 nan 8.150 nan 0.000 0.483 395 H N -0.210 118.470 119.070 -0.651 0.000 2.602 395 H HA 0.149 4.705 4.556 -0.001 0.000 0.222 395 H C 1.000 175.157 175.328 -1.953 0.000 0.886 395 H CA 0.946 56.013 56.048 -1.636 0.000 1.008 395 H CB -0.140 29.117 29.762 -0.842 0.000 1.380 395 H HN 0.707 nan 8.280 nan 0.000 0.417 396 S N 1.165 116.392 115.700 -0.787 0.000 2.646 396 S HA 0.515 4.985 4.470 -0.001 0.000 0.276 396 S C 0.132 174.668 174.600 -0.106 0.000 1.222 396 S CA -0.645 57.282 58.200 -0.454 0.000 1.014 396 S CB 1.973 65.049 63.200 -0.206 0.000 0.991 396 S HN 0.271 nan 8.310 nan 0.000 0.533 397 M N 2.758 122.461 119.600 0.171 0.000 2.267 397 M HA 0.606 5.086 4.480 -0.001 0.000 0.289 397 M C -0.604 175.755 176.300 0.098 0.000 1.043 397 M CA -0.642 54.787 55.300 0.214 0.000 0.928 397 M CB 1.810 34.614 32.600 0.341 0.000 1.613 397 M HN 0.989 nan 8.290 nan 0.000 0.450 398 A N 5.181 128.038 122.820 0.062 0.000 2.386 398 A HA 0.651 4.970 4.320 -0.001 0.000 0.248 398 A C -0.893 176.709 177.584 0.029 0.000 1.082 398 A CA -0.392 51.663 52.037 0.030 0.000 0.789 398 A CB 0.415 19.431 19.000 0.026 0.000 1.025 398 A HN 0.909 nan 8.150 nan 0.000 0.490 399 L N 2.516 123.742 121.223 0.005 0.000 2.334 399 L HA 0.469 4.808 4.340 -0.001 0.000 0.273 399 L C -1.802 175.088 176.870 0.035 0.000 1.013 399 L CA -1.814 53.015 54.840 -0.019 0.000 0.816 399 L CB 1.775 43.762 42.059 -0.120 0.000 1.278 399 L HN 0.622 nan 8.230 nan 0.000 0.431 400 P HA 0.219 nan 4.420 nan 0.000 0.276 400 P C -0.708 176.632 177.300 0.067 0.000 1.252 400 P CA -0.517 62.627 63.100 0.074 0.000 0.802 400 P CB 0.828 32.590 31.700 0.102 0.000 1.035 401 A N 1.782 124.644 122.820 0.071 0.000 2.587 401 A HA 0.337 4.657 4.320 -0.001 0.000 0.233 401 A C 0.151 177.774 177.584 0.064 0.000 1.049 401 A CA 0.420 52.502 52.037 0.075 0.000 0.754 401 A CB -0.860 18.181 19.000 0.068 0.000 0.977 401 A HN 0.497 nan 8.150 nan 0.000 0.509 402 L N -0.231 121.024 121.223 0.054 0.000 2.409 402 L HA 0.640 4.979 4.340 -0.001 0.000 0.255 402 L C -0.274 176.655 176.870 0.098 0.000 1.027 402 L CA -1.347 53.517 54.840 0.039 0.000 0.834 402 L CB 0.313 42.266 42.059 -0.177 0.000 1.426 402 L HN 0.708 nan 8.230 nan 0.000 0.411 403 E N 1.789 122.095 120.200 0.177 0.000 2.415 403 E HA 0.067 4.416 4.350 -0.001 0.000 0.263 403 E C -1.635 175.016 176.600 0.086 0.000 0.995 403 E CA -1.019 55.457 56.400 0.127 0.000 0.915 403 E CB 0.436 30.195 29.700 0.097 0.000 0.951 403 E HN 0.467 nan 8.360 nan 0.000 0.449 404 P HA -0.262 nan 4.420 nan 0.000 0.224 404 P C -0.002 177.312 177.300 0.023 0.000 1.153 404 P CA 1.635 64.759 63.100 0.040 0.000 0.947 404 P CB 0.198 31.913 31.700 0.024 0.000 0.790 405 S N -2.976 112.719 115.700 -0.009 0.000 2.399 405 S HA 0.292 4.762 4.470 -0.001 0.000 0.198 405 S C -0.165 174.378 174.600 -0.096 0.000 1.294 405 S CA -0.637 57.540 58.200 -0.038 0.000 1.237 405 S CB -0.174 63.007 63.200 -0.032 0.000 1.286 405 S HN -0.060 nan 8.310 nan 0.000 0.404 406 T N 1.929 116.406 114.554 -0.128 0.000 2.928 406 T HA 0.523 4.872 4.350 -0.001 0.000 0.284 406 T C -0.020 174.443 174.700 -0.394 0.000 1.008 406 T CA -0.772 61.143 62.100 -0.308 0.000 1.057 406 T CB 1.365 69.943 68.868 -0.484 0.000 1.018 406 T HN 0.408 nan 8.240 nan 0.000 0.493 407 R N 1.390 121.584 120.500 -0.510 0.000 2.272 407 R HA 0.392 4.732 4.340 -0.001 0.000 0.323 407 R C -1.374 174.491 176.300 -0.724 0.000 1.002 407 R CA -0.451 55.342 56.100 -0.511 0.000 0.900 407 R CB -0.004 30.097 30.300 -0.331 0.000 1.151 407 R HN 0.619 nan 8.270 nan 0.000 0.507 408 Y N 2.323 122.068 120.300 -0.924 0.000 2.334 408 Y HA 0.387 4.936 4.550 -0.001 0.000 0.325 408 Y C -0.266 175.116 175.900 -0.863 0.000 1.308 408 Y CA 0.085 57.607 58.100 -0.963 0.000 1.389 408 Y CB 1.009 38.475 38.460 -1.657 0.000 1.328 408 Y HN 0.475 nan 8.280 nan 0.000 0.532 409 W N 0.276 121.600 121.300 0.039 0.000 3.022 409 W HA 0.723 5.382 4.660 -0.001 0.000 0.335 409 W C -0.976 175.942 176.519 0.664 0.000 1.133 409 W CA -0.658 56.887 57.345 0.332 0.000 1.219 409 W CB 1.721 31.287 29.460 0.177 0.000 1.409 409 W HN 0.555 nan 8.180 nan 0.000 0.507 410 A N 2.793 126.161 122.820 0.914 0.000 2.479 410 A HA 1.055 5.375 4.320 -0.001 0.000 0.296 410 A C -0.941 176.852 177.584 0.348 0.000 1.121 410 A CA -1.046 51.368 52.037 0.628 0.000 0.743 410 A CB 1.916 21.190 19.000 0.457 0.000 1.323 410 A HN 0.750 nan 8.150 nan 0.000 0.415 411 R N -0.905 119.652 120.500 0.095 0.000 2.712 411 R HA 0.825 5.164 4.340 -0.001 0.000 0.272 411 R C -1.668 174.671 176.300 0.065 0.000 1.032 411 R CA -0.714 55.364 56.100 -0.036 0.000 0.874 411 R CB 1.542 31.527 30.300 -0.526 0.000 1.256 411 R HN 1.141 nan 8.270 nan 0.000 0.468 412 V N 0.262 120.308 119.914 0.220 0.000 3.242 412 V HA 0.841 4.961 4.120 -0.001 0.000 0.298 412 V C -1.815 174.292 176.094 0.021 0.000 1.352 412 V CA -0.713 61.631 62.300 0.074 0.000 1.052 412 V CB 2.575 34.241 31.823 -0.260 0.000 1.101 412 V HN 0.977 nan 8.190 nan 0.000 0.446 413 R N 2.098 122.486 120.500 -0.187 0.000 2.690 413 R HA 0.861 5.200 4.340 -0.001 0.000 0.269 413 R C -2.028 174.325 176.300 0.088 0.000 1.037 413 R CA -0.605 55.351 56.100 -0.240 0.000 0.877 413 R CB 1.820 31.580 30.300 -0.900 0.000 1.255 413 R HN 0.885 nan 8.270 nan 0.000 0.467 414 V N 0.844 120.910 119.914 0.253 0.000 3.007 414 V HA 0.868 4.988 4.120 -0.001 0.000 0.311 414 V C -1.457 174.688 176.094 0.085 0.000 1.120 414 V CA -0.720 61.702 62.300 0.202 0.000 0.980 414 V CB 2.174 34.043 31.823 0.077 0.000 1.033 414 V HN 0.964 nan 8.190 nan 0.000 0.429 415 R N 2.176 122.540 120.500 -0.226 0.000 2.643 415 R HA 0.518 4.857 4.340 -0.001 0.000 0.269 415 R C -0.577 175.574 176.300 -0.249 0.000 1.037 415 R CA 0.065 55.923 56.100 -0.405 0.000 0.894 415 R CB 1.439 31.128 30.300 -1.019 0.000 1.238 415 R HN 0.849 nan 8.270 nan 0.000 0.459 416 T N 0.599 115.049 114.554 -0.174 0.000 2.828 416 T HA -0.076 4.274 4.350 -0.001 0.000 0.282 416 T C -0.071 174.502 174.700 -0.212 0.000 1.031 416 T CA 0.997 62.991 62.100 -0.176 0.000 1.136 416 T CB 0.128 68.906 68.868 -0.149 0.000 1.057 416 T HN 0.595 nan 8.240 nan 0.000 0.499 417 S N 3.390 118.973 115.700 -0.195 0.000 2.593 417 S HA 0.431 4.900 4.470 -0.001 0.000 0.178 417 S C -0.708 173.829 174.600 -0.105 0.000 1.114 417 S CA -0.791 57.318 58.200 -0.151 0.000 1.199 417 S CB -0.181 62.931 63.200 -0.147 0.000 1.564 417 S HN 0.930 nan 8.310 nan 0.000 0.407 418 R N 0.773 121.241 120.500 -0.053 0.000 2.772 418 R HA 0.384 4.723 4.340 -0.001 0.000 0.288 418 R C 0.962 177.316 176.300 0.090 0.000 1.365 418 R CA 0.135 56.246 56.100 0.018 0.000 1.023 418 R CB -0.527 29.772 30.300 -0.002 0.000 1.261 418 R HN 0.168 nan 8.270 nan 0.000 0.422 419 T N 2.196 116.771 114.554 0.035 0.000 2.327 419 T HA -0.352 3.997 4.350 -0.001 0.000 0.205 419 T C 1.638 176.327 174.700 -0.018 0.000 1.544 419 T CA 2.804 64.907 62.100 0.005 0.000 1.023 419 T CB -0.823 68.042 68.868 -0.006 0.000 0.802 419 T HN 0.824 nan 8.240 nan 0.000 0.450 420 G N -0.208 108.559 108.800 -0.055 0.000 2.498 420 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.219 420 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.219 420 G C 0.062 174.768 174.900 -0.323 0.000 1.119 420 G CA 0.528 45.479 45.100 -0.249 0.000 0.766 420 G HN 0.625 nan 8.290 nan 0.000 0.552 421 Y N -0.243 120.016 120.300 -0.068 0.000 2.328 421 Y HA 0.490 5.039 4.550 -0.001 0.000 0.336 421 Y C 0.151 175.994 175.900 -0.094 0.000 0.960 421 Y CA -1.273 56.778 58.100 -0.080 0.000 1.134 421 Y CB 1.413 39.811 38.460 -0.103 0.000 1.166 421 Y HN -0.101 nan 8.280 nan 0.000 0.464 422 N N 0.907 119.635 118.700 0.047 0.000 2.813 422 N HA 0.841 5.581 4.740 -0.001 0.000 0.320 422 N C -0.085 175.400 175.510 -0.042 0.000 1.315 422 N CA 0.043 53.078 53.050 -0.024 0.000 0.871 422 N CB 1.947 40.409 38.487 -0.042 0.000 1.241 422 N HN 0.853 nan 8.380 nan 0.000 0.602 423 G N -0.884 107.861 108.800 -0.091 0.000 2.360 423 G HA2 0.297 4.257 3.960 -0.001 0.000 0.276 423 G HA3 0.297 4.257 3.960 -0.001 0.000 0.276 423 G C -1.525 173.287 174.900 -0.146 0.000 1.256 423 G CA -0.167 44.873 45.100 -0.100 0.000 0.890 423 G HN 0.716 nan 8.290 nan 0.000 0.486 424 I N -3.138 117.345 120.570 -0.145 0.000 3.239 424 I HA 0.769 4.939 4.170 -0.001 0.000 0.314 424 I C -1.056 174.951 176.117 -0.183 0.000 1.126 424 I CA -1.752 59.450 61.300 -0.163 0.000 0.973 424 I CB 2.162 40.138 38.000 -0.040 0.000 1.252 424 I HN 0.608 nan 8.210 nan 0.000 0.463 425 W N 2.462 123.699 121.300 -0.106 0.000 2.190 425 W HA 0.328 4.987 4.660 -0.001 0.000 0.330 425 W C 1.119 177.536 176.519 -0.170 0.000 1.299 425 W CA 0.084 57.329 57.345 -0.167 0.000 1.215 425 W CB 0.960 30.277 29.460 -0.239 0.000 1.147 425 W HN 0.638 nan 8.180 nan 0.000 0.563 426 S N 2.323 118.108 115.700 0.141 0.000 2.560 426 S HA -0.012 4.458 4.470 -0.001 0.000 0.276 426 S C 0.317 174.873 174.600 -0.072 0.000 1.350 426 S CA -0.666 57.550 58.200 0.027 0.000 1.024 426 S CB 0.673 63.886 63.200 0.022 0.000 0.864 426 S HN 0.482 nan 8.310 nan 0.000 0.536 427 E N 0.445 120.615 120.200 -0.050 0.000 2.397 427 E HA 0.139 4.489 4.350 -0.001 0.000 0.254 427 E C -0.316 176.213 176.600 -0.118 0.000 1.231 427 E CA -0.061 56.298 56.400 -0.069 0.000 0.954 427 E CB 0.280 30.001 29.700 0.035 0.000 1.024 427 E HN 0.765 nan 8.360 nan 0.000 0.481 428 W N 0.644 121.912 121.300 -0.053 0.000 2.215 428 W HA 0.085 4.745 4.660 -0.001 0.000 0.342 428 W C 0.973 177.465 176.519 -0.045 0.000 1.237 428 W CA -0.384 56.906 57.345 -0.092 0.000 1.283 428 W CB 0.298 29.651 29.460 -0.178 0.000 1.131 428 W HN 0.279 nan 8.180 nan 0.000 0.606 429 S N 0.274 116.126 115.700 0.254 0.000 2.576 429 S HA 0.088 4.557 4.470 -0.001 0.000 0.272 429 S C -0.233 174.466 174.600 0.165 0.000 1.352 429 S CA -0.797 57.505 58.200 0.171 0.000 1.021 429 S CB 0.413 63.703 63.200 0.149 0.000 0.887 429 S HN 0.497 nan 8.310 nan 0.000 0.542 430 E N 0.996 121.279 120.200 0.139 0.000 2.366 430 E HA 0.372 4.722 4.350 -0.001 0.000 0.266 430 E C 0.158 176.866 176.600 0.180 0.000 1.015 430 E CA -0.101 56.383 56.400 0.140 0.000 0.906 430 E CB 0.397 30.175 29.700 0.130 0.000 0.979 430 E HN 0.755 nan 8.360 nan 0.000 0.443 431 A N 4.099 127.042 122.820 0.205 0.000 2.524 431 A HA 0.111 4.431 4.320 -0.001 0.000 0.250 431 A C 0.149 178.038 177.584 0.508 0.000 1.078 431 A CA -0.097 52.146 52.037 0.344 0.000 0.761 431 A CB 0.236 19.469 19.000 0.387 0.000 1.012 431 A HN 0.437 nan 8.150 nan 0.000 0.500 432 R N 1.237 121.998 120.500 0.435 0.000 2.459 432 R HA 0.524 4.863 4.340 -0.001 0.000 0.281 432 R C 0.092 176.576 176.300 0.307 0.000 1.050 432 R CA 0.260 56.554 56.100 0.323 0.000 1.055 432 R CB 1.205 31.624 30.300 0.199 0.000 1.045 432 R HN 0.732 nan 8.270 nan 0.000 0.495 433 S N 3.195 118.893 115.700 -0.003 0.000 2.532 433 S HA 0.770 5.240 4.470 -0.001 0.000 0.299 433 S C -1.825 172.767 174.600 -0.014 0.000 1.105 433 S CA -0.712 57.199 58.200 -0.481 0.000 1.018 433 S CB 0.358 62.757 63.200 -1.335 0.000 1.021 433 S HN 0.556 nan 8.310 nan 0.000 0.483 434 W N 3.653 124.741 121.300 -0.353 0.000 3.256 434 W HA 0.705 5.364 4.660 -0.001 0.000 0.324 434 W C -1.522 174.900 176.519 -0.161 0.000 1.196 434 W CA -0.682 56.543 57.345 -0.199 0.000 1.206 434 W CB 0.539 29.928 29.460 -0.118 0.000 1.385 434 W HN 0.379 nan 8.180 nan 0.000 0.522 435 D N 1.730 122.051 120.400 -0.131 0.000 2.440 435 D HA 0.612 5.251 4.640 -0.001 0.000 0.258 435 D C -0.007 176.254 176.300 -0.065 0.000 1.092 435 D CA -0.398 53.485 54.000 -0.195 0.000 1.016 435 D CB 1.565 42.297 40.800 -0.113 0.000 1.141 435 D HN 0.423 nan 8.370 nan 0.000 0.552 436 T N 0.000 114.523 114.554 -0.052 0.000 3.816 436 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 436 T CA 0.000 62.125 62.100 0.042 0.000 1.349 436 T CB 0.000 68.891 68.868 0.039 0.000 0.612 436 T HN 0.000 nan 8.240 nan 0.000 0.658