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 1k9a_1_A DATA FIRST_RESID 6 DATA SEQUENCE ASWPSGTECI AKYNFHGTAE QDLPFCKGDV LTIVAVTKDP NWYKAKNKVG DATA SEQUENCE REGIIPANYV QKREGVKAGT KLSLMPWFHG KITREQAERL LYPPETGLFL DATA SEQUENCE VRESTNYPGD YTLCVScEGK VEHYRIMYHA SKLSIDEEVY FENLMQLVEH DATA SEQUENCE YTTDADGLcT RLIKPKVMEG TVAAQDEFYR SGWALNMKEL KLLQTIGKGE DATA SEQUENCE FGDVMLGDYR GNKVAVKCIK NDATAQAFLA EASVMTQLRH SNLVQLLGVI DATA SEQUENCE VEEKGGLYIV TEYMAKGSLV DYLRSRGRSV LGGDCLLKFS LDVCEAMEYL DATA SEQUENCE EGNNFVHRDL AARNVLVSED NVAKVSDFGL TKEASXXXXX XKLPVKWTAP DATA SEQUENCE EALREKKFST KSDVWSFGIL LWEIYSFGRV PYPRIPLKDV VPRVEKGYKM DATA SEQUENCE DAPDGCPPAV YDVMKNCWHL DAATRPTFLQ LREQLEHIRT HELHL 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.539 177.584 -0.075 0.000 1.274 6 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 6 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 7 S N 1.624 117.306 115.700 -0.031 0.000 2.600 7 S HA 0.554 5.024 4.470 -0.001 0.000 0.265 7 S C -0.139 174.551 174.600 0.149 0.000 1.325 7 S CA -0.311 57.906 58.200 0.027 0.000 1.002 7 S CB 0.284 63.512 63.200 0.046 0.000 0.921 7 S HN 0.741 nan 8.310 nan 0.000 0.554 8 W N 2.000 123.470 121.300 0.283 0.000 2.368 8 W HA 0.313 4.973 4.660 -0.001 0.000 0.316 8 W C -2.418 174.170 176.519 0.114 0.000 1.375 8 W CA -2.276 55.111 57.345 0.070 0.000 1.261 8 W CB -0.934 28.405 29.460 -0.203 0.000 1.298 8 W HN 0.534 nan 8.180 nan 0.000 0.539 9 P HA -0.050 nan 4.420 nan 0.000 0.270 9 P C 0.240 177.628 177.300 0.146 0.000 1.223 9 P CA 0.123 63.325 63.100 0.171 0.000 0.785 9 P CB 0.651 32.418 31.700 0.113 0.000 0.923 10 S N 0.998 116.767 115.700 0.116 0.000 2.563 10 S HA 0.313 4.783 4.470 -0.001 0.000 0.284 10 S C 1.490 176.116 174.600 0.042 0.000 1.331 10 S CA 1.101 59.352 58.200 0.086 0.000 1.047 10 S CB -1.075 62.167 63.200 0.071 0.000 0.859 10 S HN 0.873 nan 8.310 nan 0.000 0.514 11 G N 2.895 111.702 108.800 0.012 0.000 2.217 11 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.246 11 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.246 11 G C 0.314 175.174 174.900 -0.066 0.000 0.990 11 G CA 0.297 45.385 45.100 -0.021 0.000 0.627 11 G HN 0.948 nan 8.290 nan 0.000 0.522 12 T N 1.833 116.336 114.554 -0.085 0.000 2.932 12 T HA 0.438 4.787 4.350 -0.001 0.000 0.312 12 T C 0.229 174.755 174.700 -0.290 0.000 1.071 12 T CA 0.449 62.435 62.100 -0.189 0.000 1.128 12 T CB 1.192 69.913 68.868 -0.244 0.000 0.984 12 T HN 0.406 nan 8.240 nan 0.000 0.549 13 E N 0.709 120.704 120.200 -0.341 0.000 2.179 13 E HA 0.490 4.839 4.350 -0.001 0.000 0.275 13 E C -0.995 175.277 176.600 -0.546 0.000 0.945 13 E CA -0.675 55.497 56.400 -0.379 0.000 0.792 13 E CB 1.239 30.760 29.700 -0.298 0.000 1.125 13 E HN 0.546 nan 8.360 nan 0.000 0.397 14 C N 3.028 121.990 119.300 -0.563 0.000 2.609 14 C HA 0.515 4.975 4.460 -0.001 0.000 0.313 14 C C -0.128 174.553 174.990 -0.515 0.000 1.175 14 C CA -0.781 57.848 59.018 -0.647 0.000 1.434 14 C CB 0.757 28.002 27.740 -0.825 0.000 2.005 14 C HN 0.745 nan 8.230 nan 0.000 0.471 15 I N 2.735 123.016 120.570 -0.482 0.000 2.392 15 I HA 0.588 4.757 4.170 -0.001 0.000 0.295 15 I C 0.521 176.426 176.117 -0.354 0.000 0.985 15 I CA -0.118 60.947 61.300 -0.392 0.000 1.221 15 I CB 1.291 39.072 38.000 -0.365 0.000 1.366 15 I HN 0.874 nan 8.210 nan 0.000 0.467 16 A N 7.068 129.696 122.820 -0.320 0.000 2.454 16 A HA 0.218 4.538 4.320 -0.001 0.000 0.260 16 A C 0.747 178.255 177.584 -0.125 0.000 1.106 16 A CA -0.099 51.806 52.037 -0.220 0.000 0.780 16 A CB 0.260 19.161 19.000 -0.165 0.000 1.044 16 A HN 0.907 nan 8.150 nan 0.000 0.498 17 K N 1.047 121.308 120.400 -0.232 0.000 2.186 17 K HA 0.082 4.402 4.320 -0.001 0.000 0.202 17 K C -0.638 175.674 176.600 -0.481 0.000 1.052 17 K CA 1.062 57.061 56.287 -0.480 0.000 0.965 17 K CB 0.054 32.009 32.500 -0.909 0.000 0.746 17 K HN 0.789 nan 8.250 nan 0.000 0.457 18 Y N -0.325 120.040 120.300 0.109 0.000 2.669 18 Y HA 0.293 4.843 4.550 -0.001 0.000 0.335 18 Y C -0.112 175.952 175.900 0.273 0.000 1.116 18 Y CA -1.766 56.391 58.100 0.095 0.000 1.081 18 Y CB 0.400 38.773 38.460 -0.145 0.000 1.297 18 Y HN -0.220 nan 8.280 nan 0.000 0.484 19 N N 0.810 119.735 118.700 0.375 0.000 2.529 19 N HA 0.231 4.971 4.740 -0.001 0.000 0.278 19 N C -1.594 174.003 175.510 0.144 0.000 1.146 19 N CA 0.004 53.156 53.050 0.170 0.000 0.980 19 N CB 0.721 39.237 38.487 0.050 0.000 1.124 19 N HN 0.500 nan 8.380 nan 0.000 0.458 20 F N 1.730 121.347 119.950 -0.555 0.000 2.507 20 F HA 0.320 4.846 4.527 -0.001 0.000 0.328 20 F C 0.754 176.147 175.800 -0.678 0.000 1.136 20 F CA -0.770 56.822 58.000 -0.681 0.000 0.930 20 F CB 0.855 38.990 39.000 -1.441 0.000 1.166 20 F HN 0.504 nan 8.300 nan 0.000 0.436 21 H N 3.792 122.439 119.070 -0.706 0.000 2.622 21 H HA 0.332 4.888 4.556 -0.001 0.000 0.269 21 H C 0.899 175.786 175.328 -0.735 0.000 0.977 21 H CA 0.660 56.378 56.048 -0.550 0.000 1.179 21 H CB 0.442 30.043 29.762 -0.270 0.000 1.458 21 H HN 0.795 nan 8.280 nan 0.000 0.531 22 G N 0.932 108.901 108.800 -1.385 0.000 2.895 22 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.686 22 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.686 22 G C 0.764 175.451 174.900 -0.355 0.000 1.108 22 G CA 0.154 44.725 45.100 -0.882 0.000 0.761 22 G HN 0.326 nan 8.290 nan 0.000 0.611 23 T N -1.205 113.295 114.554 -0.090 0.000 2.978 23 T HA 0.742 5.092 4.350 -0.001 0.000 0.248 23 T C 1.184 175.859 174.700 -0.042 0.000 1.018 23 T CA 1.577 63.679 62.100 0.003 0.000 1.026 23 T CB 0.493 69.444 68.868 0.140 0.000 1.032 23 T HN 2.274 nan 8.240 nan 0.000 0.485 24 A N 0.558 123.344 122.820 -0.057 0.000 2.483 24 A HA 0.762 5.082 4.320 -0.001 0.000 0.286 24 A C 0.614 178.170 177.584 -0.048 0.000 1.207 24 A CA -0.454 51.541 52.037 -0.069 0.000 0.764 24 A CB 1.051 19.983 19.000 -0.114 0.000 1.341 24 A HN 0.152 nan 8.150 nan 0.000 0.428 25 E N -0.642 119.533 120.200 -0.041 0.000 2.216 25 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 25 E C 1.848 178.444 176.600 -0.007 0.000 0.988 25 E CA 1.375 57.761 56.400 -0.024 0.000 0.834 25 E CB -0.000 29.687 29.700 -0.022 0.000 0.772 25 E HN 0.695 nan 8.360 nan 0.000 0.479 26 Q N 0.328 120.121 119.800 -0.012 0.000 2.311 26 Q HA -0.028 4.312 4.340 -0.001 0.000 0.203 26 Q C -0.148 175.889 176.000 0.062 0.000 0.954 26 Q CA 0.470 56.280 55.803 0.012 0.000 0.885 26 Q CB 0.000 28.729 28.738 -0.016 0.000 0.963 26 Q HN 0.032 nan 8.270 nan 0.000 0.471 27 D N 1.707 122.153 120.400 0.076 0.000 2.443 27 D HA 0.133 4.773 4.640 -0.001 0.000 0.239 27 D C -0.786 175.635 176.300 0.203 0.000 1.136 27 D CA -0.078 54.047 54.000 0.207 0.000 0.879 27 D CB 0.965 41.909 40.800 0.241 0.000 1.195 27 D HN 0.127 nan 8.370 nan 0.000 0.443 28 L N 4.206 125.626 121.223 0.328 0.000 2.264 28 L HA 0.420 4.759 4.340 -0.001 0.000 0.287 28 L C -2.614 174.475 176.870 0.365 0.000 1.039 28 L CA -1.739 53.276 54.840 0.292 0.000 0.829 28 L CB 1.121 43.361 42.059 0.302 0.000 1.211 28 L HN 0.116 nan 8.230 nan 0.000 0.427 29 P HA 0.468 nan 4.420 nan 0.000 0.273 29 P C -1.491 175.918 177.300 0.181 0.000 1.250 29 P CA 0.049 63.120 63.100 -0.050 0.000 0.793 29 P CB 0.574 32.197 31.700 -0.130 0.000 1.011 30 F N -3.142 116.861 119.950 0.089 0.000 2.793 30 F HA 0.482 5.008 4.527 -0.001 0.000 0.316 30 F C -1.808 174.022 175.800 0.050 0.000 1.147 30 F CA -1.411 56.635 58.000 0.077 0.000 0.930 30 F CB -0.282 38.784 39.000 0.110 0.000 1.277 30 F HN 0.215 nan 8.300 nan 0.000 0.443 31 C N 1.366 120.890 119.300 0.374 0.000 2.358 31 C HA 0.611 5.071 4.460 -0.001 0.000 0.354 31 C C 0.315 175.484 174.990 0.298 0.000 1.183 31 C CA -0.904 58.260 59.018 0.242 0.000 2.150 31 C CB 1.458 29.275 27.740 0.129 0.000 2.361 31 C HN 0.951 nan 8.230 nan 0.000 0.535 32 K N 0.576 121.108 120.400 0.219 0.000 2.489 32 K HA 0.332 4.652 4.320 -0.001 0.000 0.278 32 K C 1.221 177.887 176.600 0.110 0.000 1.000 32 K CA 1.429 57.820 56.287 0.173 0.000 1.012 32 K CB -0.110 32.472 32.500 0.137 0.000 0.903 32 K HN 1.128 nan 8.250 nan 0.000 0.485 33 G N 2.941 111.779 108.800 0.064 0.000 2.225 33 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.254 33 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.254 33 G C -0.265 174.639 174.900 0.005 0.000 0.988 33 G CA 0.231 45.365 45.100 0.056 0.000 0.625 33 G HN 0.722 nan 8.290 nan 0.000 0.527 34 D N 0.311 120.706 120.400 -0.008 0.000 2.399 34 D HA 0.434 5.074 4.640 -0.001 0.000 0.241 34 D C 0.658 176.853 176.300 -0.175 0.000 1.133 34 D CA 0.090 54.056 54.000 -0.056 0.000 0.890 34 D CB 1.559 42.348 40.800 -0.019 0.000 1.201 34 D HN 0.196 nan 8.370 nan 0.000 0.432 35 V N 3.145 122.964 119.914 -0.159 0.000 2.383 35 V HA 0.306 4.426 4.120 -0.001 0.000 0.275 35 V C 0.265 176.220 176.094 -0.232 0.000 1.036 35 V CA -0.564 61.605 62.300 -0.217 0.000 0.889 35 V CB 0.767 32.488 31.823 -0.170 0.000 0.985 35 V HN 0.272 nan 8.190 nan 0.000 0.459 36 L N 4.267 125.303 121.223 -0.311 0.000 2.346 36 L HA 0.589 4.928 4.340 -0.001 0.000 0.276 36 L C 0.086 176.798 176.870 -0.262 0.000 1.006 36 L CA -0.304 54.365 54.840 -0.285 0.000 0.817 36 L CB 2.285 44.111 42.059 -0.389 0.000 1.272 36 L HN 0.535 nan 8.230 nan 0.000 0.421 37 T N 3.698 118.148 114.554 -0.173 0.000 2.758 37 T HA 0.451 4.801 4.350 -0.001 0.000 0.285 37 T C 0.209 174.848 174.700 -0.101 0.000 0.981 37 T CA -0.502 61.510 62.100 -0.147 0.000 0.965 37 T CB 0.977 69.789 68.868 -0.093 0.000 0.927 37 T HN 0.160 nan 8.240 nan 0.000 0.448 38 I N 3.788 124.286 120.570 -0.120 0.000 2.692 38 I HA 0.051 4.220 4.170 -0.001 0.000 0.284 38 I C 1.250 177.398 176.117 0.052 0.000 1.159 38 I CA 0.299 61.587 61.300 -0.019 0.000 1.423 38 I CB 0.930 38.915 38.000 -0.024 0.000 1.380 38 I HN 0.463 nan 8.210 nan 0.000 0.580 39 V N 4.660 124.644 119.914 0.117 0.000 2.854 39 V HA 0.450 4.570 4.120 -0.001 0.000 0.236 39 V C 0.438 176.614 176.094 0.138 0.000 1.157 39 V CA 0.884 63.247 62.300 0.104 0.000 1.187 39 V CB 0.687 32.566 31.823 0.093 0.000 0.949 39 V HN 0.901 nan 8.190 nan 0.000 0.488 40 A N -0.652 122.286 122.820 0.197 0.000 2.590 40 A HA 0.609 4.928 4.320 -0.001 0.000 0.296 40 A C -1.376 176.317 177.584 0.181 0.000 1.050 40 A CA -0.194 51.950 52.037 0.178 0.000 0.697 40 A CB 1.404 20.461 19.000 0.095 0.000 1.277 40 A HN 0.180 nan 8.150 nan 0.000 0.411 41 V N 2.137 122.071 119.914 0.034 0.000 2.732 41 V HA 0.645 4.764 4.120 -0.001 0.000 0.297 41 V C 0.974 176.945 176.094 -0.205 0.000 1.060 41 V CA 0.856 62.909 62.300 -0.411 0.000 1.038 41 V CB 1.385 32.812 31.823 -0.659 0.000 1.003 41 V HN 1.634 nan 8.190 nan 0.000 0.481 42 T N 3.757 118.193 114.554 -0.196 0.000 2.833 42 T HA 0.354 4.704 4.350 -0.001 0.000 0.292 42 T C 0.940 175.590 174.700 -0.084 0.000 1.031 42 T CA -0.070 61.985 62.100 -0.075 0.000 0.937 42 T CB 0.460 69.323 68.868 -0.009 0.000 1.256 42 T HN 0.646 nan 8.240 nan 0.000 0.551 43 K N 0.211 120.583 120.400 -0.047 0.000 2.280 43 K HA 0.095 4.415 4.320 -0.001 0.000 0.202 43 K C 0.616 177.197 176.600 -0.031 0.000 1.047 43 K CA 0.763 57.027 56.287 -0.039 0.000 0.942 43 K CB -0.274 32.208 32.500 -0.029 0.000 0.739 43 K HN 0.592 nan 8.250 nan 0.000 0.457 44 D N -0.106 120.288 120.400 -0.009 0.000 2.349 44 D HA 0.153 4.792 4.640 -0.001 0.000 0.232 44 D C -2.093 174.211 176.300 0.006 0.000 1.071 44 D CA -2.691 51.334 54.000 0.041 0.000 0.832 44 D CB 1.628 42.511 40.800 0.140 0.000 1.086 44 D HN -0.212 nan 8.370 nan 0.000 0.504 45 P HA -0.061 nan 4.420 nan 0.000 0.223 45 P C 0.741 177.977 177.300 -0.107 0.000 1.144 45 P CA 0.649 63.661 63.100 -0.147 0.000 0.783 45 P CB 0.337 31.974 31.700 -0.106 0.000 0.771 46 N N -2.065 116.635 118.700 0.000 0.000 2.494 46 N HA -0.061 4.679 4.740 -0.001 0.000 0.182 46 N C -0.112 175.265 175.510 -0.222 0.000 1.076 46 N CA 0.749 53.744 53.050 -0.091 0.000 0.908 46 N CB -0.022 38.405 38.487 -0.099 0.000 0.967 46 N HN 0.284 nan 8.380 nan 0.000 0.449 47 W N -0.341 120.954 121.300 -0.008 0.000 2.819 47 W HA 0.450 5.110 4.660 -0.001 0.000 0.337 47 W C -0.685 175.829 176.519 -0.008 0.000 1.077 47 W CA -0.643 56.737 57.345 0.058 0.000 1.226 47 W CB 0.664 30.136 29.460 0.020 0.000 1.419 47 W HN -0.216 nan 8.180 nan 0.000 0.502 48 Y N 0.777 121.247 120.300 0.283 0.000 2.602 48 Y HA 0.455 5.004 4.550 -0.001 0.000 0.342 48 Y C -0.055 175.966 175.900 0.201 0.000 1.029 48 Y CA -1.742 56.484 58.100 0.211 0.000 1.080 48 Y CB 2.116 40.705 38.460 0.215 0.000 1.284 48 Y HN 0.194 nan 8.280 nan 0.000 0.485 49 K N 1.368 121.957 120.400 0.315 0.000 2.156 49 K HA 0.862 5.181 4.320 -0.001 0.000 0.271 49 K C -1.175 175.550 176.600 0.208 0.000 0.995 49 K CA -0.286 56.133 56.287 0.219 0.000 0.890 49 K CB 0.839 33.427 32.500 0.146 0.000 1.073 49 K HN 0.807 nan 8.250 nan 0.000 0.454 50 A N 3.395 126.311 122.820 0.160 0.000 2.588 50 A HA 0.574 4.893 4.320 -0.001 0.000 0.290 50 A C -1.631 175.997 177.584 0.074 0.000 1.136 50 A CA -0.937 51.158 52.037 0.098 0.000 0.681 50 A CB 1.350 20.387 19.000 0.061 0.000 1.282 50 A HN 0.675 nan 8.150 nan 0.000 0.421 51 K N 0.434 120.851 120.400 0.028 0.000 2.328 51 K HA 0.479 4.799 4.320 -0.001 0.000 0.246 51 K C -0.820 175.778 176.600 -0.003 0.000 0.955 51 K CA -0.867 55.436 56.287 0.026 0.000 0.817 51 K CB 1.906 34.415 32.500 0.016 0.000 1.208 51 K HN 0.845 nan 8.250 nan 0.000 0.432 52 N N 0.166 118.875 118.700 0.015 0.000 2.491 52 N HA 0.092 4.832 4.740 -0.001 0.000 0.279 52 N C 0.612 176.117 175.510 -0.009 0.000 1.236 52 N CA -0.695 52.355 53.050 -0.001 0.000 0.982 52 N CB 0.486 38.998 38.487 0.041 0.000 1.194 52 N HN 0.550 nan 8.380 nan 0.000 0.582 53 K N -0.973 119.418 120.400 -0.015 0.000 2.113 53 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 53 K C 0.809 177.409 176.600 -0.000 0.000 1.047 53 K CA 1.638 57.917 56.287 -0.014 0.000 0.928 53 K CB -0.724 31.770 32.500 -0.010 0.000 0.716 53 K HN 0.248 nan 8.250 nan 0.000 0.446 54 V N 1.045 120.966 119.914 0.012 0.000 3.592 54 V HA 0.047 4.167 4.120 -0.001 0.000 0.272 54 V C 1.545 177.649 176.094 0.016 0.000 1.228 54 V CA 1.057 63.366 62.300 0.015 0.000 1.173 54 V CB -0.592 31.244 31.823 0.023 0.000 0.873 54 V HN 0.789 nan 8.190 nan 0.000 0.476 55 G N 0.779 109.587 108.800 0.013 0.000 2.253 55 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.251 55 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.251 55 G C 0.602 175.518 174.900 0.027 0.000 0.998 55 G CA 0.284 45.393 45.100 0.016 0.000 0.621 55 G HN 0.544 nan 8.290 nan 0.000 0.524 56 R N 1.629 122.150 120.500 0.035 0.000 2.583 56 R HA 0.333 4.672 4.340 -0.001 0.000 0.274 56 R C 0.178 176.514 176.300 0.060 0.000 0.998 56 R CA 0.665 56.793 56.100 0.047 0.000 1.081 56 R CB 0.193 30.526 30.300 0.055 0.000 0.940 56 R HN 0.524 nan 8.270 nan 0.000 0.413 57 E N 1.836 122.074 120.200 0.062 0.000 2.212 57 E HA 0.603 4.953 4.350 -0.001 0.000 0.270 57 E C -0.776 175.881 176.600 0.096 0.000 0.956 57 E CA -0.682 55.763 56.400 0.076 0.000 0.825 57 E CB 1.734 31.471 29.700 0.062 0.000 1.167 57 E HN 0.815 nan 8.360 nan 0.000 0.400 58 G N 1.885 110.759 108.800 0.124 0.000 2.322 58 G HA2 0.227 4.186 3.960 -0.001 0.000 0.295 58 G HA3 0.227 4.186 3.960 -0.001 0.000 0.295 58 G C -1.467 173.553 174.900 0.200 0.000 1.369 58 G CA -0.847 44.341 45.100 0.147 0.000 0.821 58 G HN 0.376 nan 8.290 nan 0.000 0.536 59 I N 1.003 121.708 120.570 0.225 0.000 2.472 59 I HA 0.612 4.782 4.170 -0.001 0.000 0.290 59 I C 0.605 177.007 176.117 0.475 0.000 1.016 59 I CA -0.486 60.999 61.300 0.309 0.000 1.348 59 I CB 0.644 38.769 38.000 0.208 0.000 1.417 59 I HN 0.690 nan 8.210 nan 0.000 0.521 60 I N 3.758 124.631 120.570 0.505 0.000 2.913 60 I HA 0.618 4.788 4.170 -0.001 0.000 0.302 60 I C -2.991 173.158 176.117 0.054 0.000 1.246 60 I CA -2.148 59.331 61.300 0.300 0.000 1.010 60 I CB 2.880 41.066 38.000 0.310 0.000 1.259 60 I HN 0.209 nan 8.210 nan 0.000 0.434 61 P HA 0.245 nan 4.420 nan 0.000 0.293 61 P C 0.325 177.482 177.300 -0.239 0.000 1.300 61 P CA -0.331 62.222 63.100 -0.912 0.000 0.792 61 P CB 1.941 32.754 31.700 -1.479 0.000 0.925 62 A N 4.371 127.149 122.820 -0.070 0.000 1.978 62 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 62 A C 2.138 179.805 177.584 0.138 0.000 1.170 62 A CA 1.530 53.653 52.037 0.144 0.000 0.636 62 A CB -1.327 17.703 19.000 0.050 0.000 0.810 62 A HN 0.593 nan 8.150 nan 0.000 0.448 63 N N -1.478 117.255 118.700 0.054 0.000 2.289 63 N HA -0.170 4.570 4.740 -0.001 0.000 0.184 63 N C 1.157 176.831 175.510 0.272 0.000 1.016 63 N CA 1.317 54.453 53.050 0.144 0.000 0.872 63 N CB -0.204 38.359 38.487 0.125 0.000 0.973 63 N HN 0.563 nan 8.380 nan 0.000 0.433 64 Y N 0.218 120.551 120.300 0.056 0.000 2.544 64 Y HA 0.062 4.612 4.550 -0.001 0.000 0.286 64 Y C 0.884 176.801 175.900 0.029 0.000 1.141 64 Y CA -0.008 58.198 58.100 0.177 0.000 1.299 64 Y CB 0.083 38.667 38.460 0.207 0.000 1.030 64 Y HN -0.135 nan 8.280 nan 0.000 0.543 65 V N -1.395 118.576 119.914 0.095 0.000 2.919 65 V HA 0.657 4.776 4.120 -0.001 0.000 0.316 65 V C -0.810 175.192 176.094 -0.153 0.000 1.077 65 V CA -1.245 60.977 62.300 -0.130 0.000 0.977 65 V CB 2.171 33.819 31.823 -0.292 0.000 1.039 65 V HN -0.082 nan 8.190 nan 0.000 0.441 66 Q N 2.007 121.617 119.800 -0.315 0.000 2.333 66 Q HA 0.383 4.723 4.340 -0.001 0.000 0.268 66 Q C -0.399 175.309 176.000 -0.486 0.000 1.007 66 Q CA -0.386 55.224 55.803 -0.322 0.000 0.810 66 Q CB 1.691 30.206 28.738 -0.372 0.000 1.264 66 Q HN 0.890 nan 8.270 nan 0.000 0.452 67 K N 3.361 123.462 120.400 -0.498 0.000 2.472 67 K HA 0.036 4.356 4.320 -0.001 0.000 0.280 67 K C -0.509 175.807 176.600 -0.473 0.000 1.028 67 K CA -0.063 55.838 56.287 -0.644 0.000 1.045 67 K CB 0.511 32.726 32.500 -0.476 0.000 0.902 67 K HN 0.614 nan 8.250 nan 0.000 0.478 68 R N 3.416 123.602 120.500 -0.523 0.000 2.265 68 R HA 0.081 4.421 4.340 -0.001 0.000 0.314 68 R C -0.754 175.352 176.300 -0.323 0.000 1.053 68 R CA -0.137 55.625 56.100 -0.564 0.000 0.931 68 R CB 0.642 30.495 30.300 -0.745 0.000 1.024 68 R HN 0.849 nan 8.270 nan 0.000 0.457 69 E N 2.504 122.607 120.200 -0.162 0.000 2.433 69 E HA 0.419 4.769 4.350 -0.001 0.000 0.278 69 E C -0.800 175.972 176.600 0.286 0.000 0.976 69 E CA -1.375 55.056 56.400 0.052 0.000 0.793 69 E CB 1.054 30.746 29.700 -0.013 0.000 1.311 69 E HN 0.606 nan 8.360 nan 0.000 0.460 70 G N 0.155 109.063 108.800 0.181 0.000 2.554 70 G HA2 0.395 4.355 3.960 -0.001 0.000 0.238 70 G HA3 0.395 4.355 3.960 -0.001 0.000 0.238 70 G C -0.625 174.285 174.900 0.016 0.000 1.259 70 G CA -0.403 44.767 45.100 0.117 0.000 0.843 70 G HN 0.239 nan 8.290 nan 0.000 0.582 71 V N 1.758 121.612 119.914 -0.101 0.000 2.487 71 V HA 0.317 4.436 4.120 -0.001 0.000 0.298 71 V C -0.246 175.741 176.094 -0.178 0.000 1.028 71 V CA -0.913 61.250 62.300 -0.228 0.000 0.860 71 V CB 1.880 33.359 31.823 -0.574 0.000 0.991 71 V HN 0.676 nan 8.190 nan 0.000 0.427 72 K N 3.577 123.899 120.400 -0.129 0.000 2.262 72 K HA 0.576 4.896 4.320 -0.001 0.000 0.282 72 K C 0.428 176.979 176.600 -0.081 0.000 1.066 72 K CA -0.101 56.140 56.287 -0.077 0.000 0.901 72 K CB 1.358 33.831 32.500 -0.045 0.000 1.089 72 K HN 0.814 nan 8.250 nan 0.000 0.476 73 A N 3.795 126.581 122.820 -0.056 0.000 3.052 73 A HA 0.231 4.551 4.320 -0.001 0.000 0.266 73 A C 0.850 178.427 177.584 -0.011 0.000 1.855 73 A CA 0.063 52.082 52.037 -0.029 0.000 1.473 73 A CB -1.210 17.785 19.000 -0.009 0.000 1.038 73 A HN 0.762 nan 8.150 nan 0.000 0.619 74 G N -0.142 108.646 108.800 -0.020 0.000 2.744 74 G HA2 0.187 4.147 3.960 -0.001 0.000 0.257 74 G HA3 0.187 4.147 3.960 -0.001 0.000 0.257 74 G C 1.042 175.944 174.900 0.005 0.000 1.244 74 G CA 0.491 45.585 45.100 -0.010 0.000 0.916 74 G HN 0.482 nan 8.290 nan 0.000 0.564 75 T N -0.792 113.766 114.554 0.007 0.000 3.113 75 T HA -0.022 4.328 4.350 -0.001 0.000 0.256 75 T C 1.948 176.656 174.700 0.015 0.000 1.131 75 T CA 1.426 63.537 62.100 0.017 0.000 1.074 75 T CB -0.233 68.644 68.868 0.015 0.000 0.944 75 T HN 0.520 nan 8.240 nan 0.000 0.516 76 K N 0.656 121.058 120.400 0.002 0.000 2.355 76 K HA 0.183 4.503 4.320 -0.001 0.000 0.198 76 K C 0.528 177.126 176.600 -0.003 0.000 1.039 76 K CA -0.217 56.066 56.287 -0.007 0.000 1.075 76 K CB -0.787 31.703 32.500 -0.017 0.000 0.870 76 K HN 0.371 nan 8.250 nan 0.000 0.540 77 L N 2.223 123.449 121.223 0.004 0.000 2.418 77 L HA 0.276 4.616 4.340 -0.001 0.000 0.274 77 L C -0.459 176.433 176.870 0.036 0.000 1.135 77 L CA 0.559 55.407 54.840 0.012 0.000 0.870 77 L CB 0.715 42.778 42.059 0.006 0.000 1.154 77 L HN 0.327 nan 8.230 nan 0.000 0.462 78 S N 3.693 119.411 115.700 0.030 0.000 2.570 78 S HA 0.534 5.004 4.470 -0.001 0.000 0.270 78 S C 0.033 174.631 174.600 -0.004 0.000 1.149 78 S CA -0.707 57.503 58.200 0.017 0.000 0.837 78 S CB 1.056 64.250 63.200 -0.010 0.000 1.124 78 S HN 0.635 nan 8.310 nan 0.000 0.465 79 L N 1.744 122.938 121.223 -0.048 0.000 2.693 79 L HA 0.462 4.801 4.340 -0.001 0.000 0.235 79 L C -0.193 176.531 176.870 -0.244 0.000 1.127 79 L CA 0.276 55.070 54.840 -0.076 0.000 0.914 79 L CB 0.084 42.119 42.059 -0.041 0.000 1.193 79 L HN 0.520 nan 8.230 nan 0.000 0.502 80 M N -0.238 119.115 119.600 -0.412 0.000 1.960 80 M HA 0.281 4.760 4.480 -0.001 0.000 0.271 80 M C -1.983 173.820 176.300 -0.828 0.000 0.862 80 M CA -1.530 53.178 55.300 -0.987 0.000 0.854 80 M CB 1.538 33.333 32.600 -1.341 0.000 1.575 80 M HN -0.262 nan 8.290 nan 0.000 0.375 81 P HA -0.205 nan 4.420 nan 0.000 0.215 81 P C 1.051 178.235 177.300 -0.192 0.000 1.163 81 P CA 1.794 64.720 63.100 -0.291 0.000 0.894 81 P CB -0.236 31.385 31.700 -0.130 0.000 0.791 82 W N -2.241 119.127 121.300 0.113 0.000 2.982 82 W HA 0.121 4.780 4.660 -0.001 0.000 0.239 82 W C -0.117 176.633 176.519 0.385 0.000 1.303 82 W CA -0.629 56.803 57.345 0.144 0.000 1.448 82 W CB -1.348 28.071 29.460 -0.068 0.000 1.133 82 W HN -0.088 nan 8.180 nan 0.000 0.698 83 F N 2.647 122.669 119.950 0.121 0.000 2.410 83 F HA 0.289 4.815 4.527 -0.001 0.000 0.349 83 F C 0.892 176.845 175.800 0.255 0.000 1.117 83 F CA -1.251 56.905 58.000 0.260 0.000 1.104 83 F CB 0.550 39.501 39.000 -0.082 0.000 1.122 83 F HN -0.045 nan 8.300 nan 0.000 0.483 84 H N 4.768 123.546 119.070 -0.487 0.000 2.581 84 H HA 0.233 4.788 4.556 -0.001 0.000 0.275 84 H C 1.425 176.412 175.328 -0.569 0.000 1.126 84 H CA 0.039 55.844 56.048 -0.404 0.000 1.097 84 H CB 0.367 30.036 29.762 -0.155 0.000 1.626 84 H HN 0.965 nan 8.280 nan 0.000 0.565 85 G N 2.543 110.669 108.800 -1.124 0.000 2.646 85 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.324 85 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.324 85 G C 0.877 175.660 174.900 -0.195 0.000 1.195 85 G CA 0.326 45.069 45.100 -0.594 0.000 0.976 85 G HN 0.291 nan 8.290 nan 0.000 0.546 86 K N 1.124 121.477 120.400 -0.079 0.000 2.577 86 K HA 0.383 4.703 4.320 -0.001 0.000 0.210 86 K C 0.903 177.500 176.600 -0.006 0.000 1.048 86 K CA -0.213 56.064 56.287 -0.017 0.000 1.188 86 K CB -0.053 32.447 32.500 0.001 0.000 0.910 86 K HN 0.509 nan 8.250 nan 0.000 0.483 87 I N 1.873 122.439 120.570 -0.006 0.000 2.648 87 I HA -0.059 4.111 4.170 -0.001 0.000 0.284 87 I C 0.816 176.949 176.117 0.028 0.000 1.153 87 I CA 0.436 61.748 61.300 0.020 0.000 1.426 87 I CB 0.650 38.676 38.000 0.044 0.000 1.381 87 I HN 0.013 nan 8.210 nan 0.000 0.571 88 T N 6.192 120.762 114.554 0.027 0.000 2.813 88 T HA 0.097 4.447 4.350 -0.001 0.000 0.297 88 T C 1.241 175.972 174.700 0.051 0.000 1.036 88 T CA -0.513 61.605 62.100 0.031 0.000 1.044 88 T CB 0.857 69.736 68.868 0.017 0.000 0.993 88 T HN 0.490 nan 8.240 nan 0.000 0.535 89 R N 1.343 121.876 120.500 0.055 0.000 2.082 89 R HA -0.139 4.201 4.340 -0.001 0.000 0.234 89 R C 2.426 178.784 176.300 0.096 0.000 1.136 89 R CA 2.088 58.242 56.100 0.091 0.000 0.935 89 R CB -0.745 29.551 30.300 -0.006 0.000 0.842 89 R HN 0.859 nan 8.270 nan 0.000 0.430 90 E N 1.086 121.312 120.200 0.044 0.000 2.070 90 E HA -0.302 4.048 4.350 -0.001 0.000 0.197 90 E C 2.016 178.647 176.600 0.051 0.000 1.004 90 E CA 1.461 57.887 56.400 0.043 0.000 0.805 90 E CB -0.503 29.207 29.700 0.017 0.000 0.744 90 E HN 0.411 nan 8.360 nan 0.000 0.451 91 Q N 0.611 120.434 119.800 0.039 0.000 2.112 91 Q HA -0.218 4.122 4.340 -0.001 0.000 0.206 91 Q C 2.434 178.454 176.000 0.034 0.000 0.987 91 Q CA 1.624 57.446 55.803 0.033 0.000 0.858 91 Q CB -0.341 28.415 28.738 0.030 0.000 0.905 91 Q HN 0.467 nan 8.270 nan 0.000 0.420 92 A N 1.276 124.119 122.820 0.038 0.000 1.930 92 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 92 A C 1.943 179.549 177.584 0.037 0.000 1.175 92 A CA 1.153 53.190 52.037 0.001 0.000 0.627 92 A CB -0.264 18.738 19.000 0.004 0.000 0.815 92 A HN 0.231 nan 8.150 nan 0.000 0.443 93 E N 0.075 120.334 120.200 0.099 0.000 2.085 93 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 93 E C 2.240 178.924 176.600 0.140 0.000 0.994 93 E CA 1.272 57.748 56.400 0.127 0.000 0.801 93 E CB -0.281 29.501 29.700 0.138 0.000 0.743 93 E HN 0.636 nan 8.360 nan 0.000 0.453 94 R N 0.366 120.922 120.500 0.093 0.000 2.057 94 R HA 0.007 4.346 4.340 -0.001 0.000 0.229 94 R C 2.694 179.043 176.300 0.081 0.000 1.136 94 R CA 0.751 56.891 56.100 0.067 0.000 0.952 94 R CB -0.427 29.876 30.300 0.005 0.000 0.848 94 R HN 0.105 nan 8.270 nan 0.000 0.430 95 L N 0.719 121.972 121.223 0.051 0.000 2.127 95 L HA -0.134 4.206 4.340 -0.001 0.000 0.211 95 L C 0.865 177.762 176.870 0.044 0.000 1.089 95 L CA 0.956 55.821 54.840 0.041 0.000 0.757 95 L CB -0.085 41.974 42.059 0.001 0.000 0.899 95 L HN 0.167 nan 8.230 nan 0.000 0.434 96 L N -1.240 120.013 121.223 0.051 0.000 2.599 96 L HA 0.106 4.446 4.340 -0.001 0.000 0.241 96 L C 0.307 177.241 176.870 0.107 0.000 1.207 96 L CA -0.349 54.517 54.840 0.044 0.000 0.987 96 L CB 0.549 42.602 42.059 -0.009 0.000 1.318 96 L HN 0.021 nan 8.230 nan 0.000 0.458 97 Y N 2.493 122.793 120.300 -0.001 0.000 2.284 97 Y HA 0.283 4.832 4.550 -0.001 0.000 0.293 97 Y C -1.287 174.616 175.900 0.005 0.000 1.140 97 Y CA -0.209 57.894 58.100 0.005 0.000 1.153 97 Y CB -0.255 38.208 38.460 0.006 0.000 1.114 97 Y HN 0.261 nan 8.280 nan 0.000 0.521 98 P HA 0.142 nan 4.420 nan 0.000 0.269 98 P C -2.632 174.605 177.300 -0.105 0.000 1.252 98 P CA -0.902 62.126 63.100 -0.120 0.000 0.780 98 P CB 0.538 32.244 31.700 0.009 0.000 0.829 99 P HA -0.036 nan 4.420 nan 0.000 0.253 99 P C -0.292 176.980 177.300 -0.046 0.000 1.170 99 P CA 0.904 63.949 63.100 -0.091 0.000 0.806 99 P CB 0.223 31.863 31.700 -0.100 0.000 0.775 100 E N 2.064 122.249 120.200 -0.025 0.000 2.241 100 E HA 0.205 4.555 4.350 -0.001 0.000 0.263 100 E C -0.687 175.917 176.600 0.006 0.000 0.882 100 E CA -0.578 55.819 56.400 -0.006 0.000 0.769 100 E CB 1.151 30.852 29.700 0.002 0.000 1.185 100 E HN 0.162 nan 8.360 nan 0.000 0.415 101 T N 2.368 116.927 114.554 0.009 0.000 2.784 101 T HA 0.313 4.663 4.350 -0.001 0.000 0.291 101 T C 0.965 175.685 174.700 0.033 0.000 0.942 101 T CA 1.013 63.123 62.100 0.017 0.000 1.161 101 T CB 0.601 69.475 68.868 0.010 0.000 0.885 101 T HN 0.843 nan 8.240 nan 0.000 0.534 102 G N 2.679 111.509 108.800 0.048 0.000 2.175 102 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.244 102 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.244 102 G C -0.045 174.956 174.900 0.168 0.000 0.982 102 G CA -0.482 44.669 45.100 0.085 0.000 0.641 102 G HN 0.674 nan 8.290 nan 0.000 0.527 103 L N 2.253 123.541 121.223 0.107 0.000 2.325 103 L HA 0.727 5.067 4.340 -0.001 0.000 0.284 103 L C 0.273 177.197 176.870 0.091 0.000 1.089 103 L CA -0.960 53.920 54.840 0.067 0.000 0.836 103 L CB -0.324 41.743 42.059 0.012 0.000 1.184 103 L HN 0.342 nan 8.230 nan 0.000 0.444 104 F N 5.002 124.926 119.950 -0.042 0.000 2.654 104 F HA 0.912 5.439 4.527 -0.001 0.000 0.334 104 F C -1.424 174.352 175.800 -0.041 0.000 1.078 104 F CA -1.468 56.487 58.000 -0.075 0.000 0.986 104 F CB 1.369 40.290 39.000 -0.130 0.000 1.362 104 F HN 0.323 nan 8.300 nan 0.000 0.498 105 L N 0.051 121.292 121.223 0.030 0.000 2.643 105 L HA 0.749 5.088 4.340 -0.001 0.000 0.256 105 L C -2.042 174.938 176.870 0.184 0.000 0.931 105 L CA -0.915 53.926 54.840 0.001 0.000 0.895 105 L CB 1.121 42.994 42.059 -0.311 0.000 1.430 105 L HN 0.628 nan 8.230 nan 0.000 0.419 106 V N 2.626 122.794 119.914 0.423 0.000 2.612 106 V HA 0.895 5.014 4.120 -0.001 0.000 0.301 106 V C 0.118 176.469 176.094 0.427 0.000 1.046 106 V CA -0.344 62.245 62.300 0.482 0.000 0.946 106 V CB 1.640 33.898 31.823 0.725 0.000 1.003 106 V HN 1.081 nan 8.190 nan 0.000 0.459 107 R N 1.844 122.564 120.500 0.366 0.000 2.781 107 R HA 0.647 4.987 4.340 -0.001 0.000 0.269 107 R C -0.610 175.915 176.300 0.376 0.000 1.025 107 R CA -0.880 55.347 56.100 0.212 0.000 0.914 107 R CB 1.976 32.332 30.300 0.093 0.000 1.236 107 R HN 0.612 nan 8.270 nan 0.000 0.465 108 E N 0.602 120.944 120.200 0.237 0.000 2.421 108 E HA 0.096 4.445 4.350 -0.001 0.000 0.253 108 E C -0.863 175.785 176.600 0.081 0.000 1.277 108 E CA -0.353 56.123 56.400 0.128 0.000 0.968 108 E CB 1.034 30.752 29.700 0.030 0.000 1.040 108 E HN 0.438 nan 8.360 nan 0.000 0.512 109 S N -0.091 115.609 115.700 -0.001 0.000 2.422 109 S HA 0.167 4.636 4.470 -0.001 0.000 0.308 109 S C 0.418 175.045 174.600 0.044 0.000 1.097 109 S CA -0.550 57.692 58.200 0.071 0.000 1.099 109 S CB 0.966 64.239 63.200 0.121 0.000 0.976 109 S HN 0.557 nan 8.310 nan 0.000 0.471 110 T N 5.208 119.787 114.554 0.042 0.000 2.770 110 T HA -0.100 4.249 4.350 -0.001 0.000 0.258 110 T C 1.698 176.382 174.700 -0.026 0.000 1.039 110 T CA 1.711 63.815 62.100 0.007 0.000 1.143 110 T CB -0.490 68.380 68.868 0.004 0.000 0.866 110 T HN 0.808 nan 8.240 nan 0.000 0.428 111 N N 1.162 119.846 118.700 -0.027 0.000 2.011 111 N HA -0.163 4.577 4.740 -0.001 0.000 0.199 111 N C -0.026 175.306 175.510 -0.298 0.000 1.047 111 N CA 1.413 54.377 53.050 -0.143 0.000 0.863 111 N CB -0.759 37.706 38.487 -0.035 0.000 1.056 111 N HN 0.439 nan 8.380 nan 0.000 0.427 112 Y N 0.576 120.890 120.300 0.023 0.000 2.478 112 Y HA 0.444 4.994 4.550 -0.001 0.000 0.329 112 Y C -2.304 173.609 175.900 0.022 0.000 0.967 112 Y CA -2.689 55.428 58.100 0.028 0.000 1.255 112 Y CB 1.361 39.847 38.460 0.044 0.000 1.103 112 Y HN -0.028 nan 8.280 nan 0.000 0.497 113 P HA 0.036 nan 4.420 nan 0.000 0.264 113 P C 0.948 178.297 177.300 0.081 0.000 1.183 113 P CA 1.653 64.790 63.100 0.061 0.000 0.763 113 P CB 0.761 32.483 31.700 0.038 0.000 0.807 114 G N 1.680 110.501 108.800 0.035 0.000 2.284 114 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.247 114 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.247 114 G C 0.202 175.134 174.900 0.053 0.000 1.012 114 G CA 0.067 45.200 45.100 0.055 0.000 0.618 114 G HN 0.516 nan 8.290 nan 0.000 0.521 115 D N -0.777 119.647 120.400 0.040 0.000 2.564 115 D HA 0.719 5.359 4.640 -0.001 0.000 0.273 115 D C 0.139 176.321 176.300 -0.196 0.000 1.192 115 D CA -0.147 53.904 54.000 0.086 0.000 1.080 115 D CB 0.511 41.429 40.800 0.197 0.000 1.160 115 D HN 0.221 nan 8.370 nan 0.000 0.607 116 Y N -1.097 119.308 120.300 0.175 0.000 2.773 116 Y HA 0.559 5.109 4.550 -0.000 0.000 0.323 116 Y C 0.120 176.117 175.900 0.162 0.000 1.183 116 Y CA -0.628 57.583 58.100 0.184 0.000 1.144 116 Y CB 1.677 40.239 38.460 0.171 0.000 1.340 116 Y HN 0.011 nan 8.280 nan 0.000 0.531 117 T N 2.106 116.867 114.554 0.344 0.000 2.993 117 T HA 0.391 4.741 4.350 -0.001 0.000 0.312 117 T C -1.734 173.088 174.700 0.202 0.000 1.115 117 T CA -0.618 61.623 62.100 0.236 0.000 1.027 117 T CB 1.239 70.233 68.868 0.210 0.000 1.116 117 T HN 0.469 nan 8.240 nan 0.000 0.464 118 L N 2.680 123.990 121.223 0.145 0.000 2.307 118 L HA 0.669 5.009 4.340 -0.001 0.000 0.284 118 L C -1.001 175.908 176.870 0.065 0.000 1.023 118 L CA -0.552 54.341 54.840 0.088 0.000 0.810 118 L CB 0.551 42.602 42.059 -0.014 0.000 1.231 118 L HN 0.803 nan 8.230 nan 0.000 0.423 119 C N 5.035 124.337 119.300 0.003 0.000 2.319 119 C HA 0.704 5.164 4.460 -0.001 0.000 0.323 119 C C 0.088 175.047 174.990 -0.051 0.000 1.277 119 C CA -0.790 58.126 59.018 -0.171 0.000 1.517 119 C CB 1.042 28.600 27.740 -0.304 0.000 2.206 119 C HN 0.550 nan 8.230 nan 0.000 0.486 120 V N 2.062 121.949 119.914 -0.046 0.000 3.001 120 V HA 0.689 4.809 4.120 -0.001 0.000 0.314 120 V C -0.043 176.049 176.094 -0.003 0.000 1.099 120 V CA -0.446 61.876 62.300 0.037 0.000 0.989 120 V CB 2.134 34.012 31.823 0.091 0.000 1.040 120 V HN 0.795 nan 8.190 nan 0.000 0.434 121 S N 0.637 116.349 115.700 0.019 0.000 2.474 121 S HA 0.306 4.776 4.470 -0.001 0.000 0.320 121 S C 0.353 174.963 174.600 0.016 0.000 1.067 121 S CA -0.399 57.804 58.200 0.004 0.000 1.127 121 S CB 0.427 63.625 63.200 -0.003 0.000 0.971 121 S HN 0.791 nan 8.310 nan 0.000 0.472 122 c N 3.466 122.076 118.600 0.017 0.000 4.365 122 c HA 0.397 4.966 4.570 -0.001 0.000 0.279 122 c C 0.530 174.625 174.090 0.007 0.000 1.476 122 c CA -0.091 56.250 56.329 0.020 0.000 1.665 122 c CB -0.484 42.047 42.510 0.036 0.000 2.046 122 c HN 0.797 nan 8.230 nan 0.000 0.607 123 E N -0.078 120.124 120.200 0.003 0.000 2.437 123 E HA 0.376 4.726 4.350 -0.001 0.000 0.238 123 E C 0.353 176.944 176.600 -0.014 0.000 0.969 123 E CA 0.467 56.864 56.400 -0.005 0.000 0.759 123 E CB 0.775 30.475 29.700 -0.000 0.000 1.283 123 E HN 0.743 nan 8.360 nan 0.000 0.416 124 G N 3.288 112.071 108.800 -0.027 0.000 2.205 124 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.269 124 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.269 124 G C 0.392 175.270 174.900 -0.037 0.000 0.977 124 G CA 1.496 46.570 45.100 -0.044 0.000 0.652 124 G HN 0.411 nan 8.290 nan 0.000 0.539 125 K N -0.776 119.613 120.400 -0.018 0.000 2.395 125 K HA 0.700 5.019 4.320 -0.001 0.000 0.247 125 K C -0.893 175.711 176.600 0.006 0.000 0.973 125 K CA -0.843 55.443 56.287 -0.003 0.000 0.828 125 K CB 2.211 34.712 32.500 0.003 0.000 1.272 125 K HN 0.063 nan 8.250 nan 0.000 0.439 126 V N 3.710 123.643 119.914 0.032 0.000 2.326 126 V HA 0.223 4.343 4.120 -0.001 0.000 0.281 126 V C -0.659 175.460 176.094 0.042 0.000 1.015 126 V CA -0.817 61.491 62.300 0.013 0.000 0.823 126 V CB 1.202 33.032 31.823 0.011 0.000 1.009 126 V HN 0.737 nan 8.190 nan 0.000 0.436 127 E N 3.114 123.290 120.200 -0.039 0.000 2.354 127 E HA 0.292 4.641 4.350 -0.001 0.000 0.269 127 E C -0.892 175.547 176.600 -0.269 0.000 1.036 127 E CA -0.260 56.054 56.400 -0.143 0.000 0.876 127 E CB 1.094 30.644 29.700 -0.251 0.000 1.009 127 E HN 0.599 nan 8.360 nan 0.000 0.416 128 H N 1.836 120.664 119.070 -0.403 0.000 2.685 128 H HA 0.254 4.810 4.556 -0.001 0.000 0.307 128 H C -1.001 174.115 175.328 -0.353 0.000 1.017 128 H CA -0.426 55.473 56.048 -0.248 0.000 1.237 128 H CB 0.025 29.721 29.762 -0.109 0.000 1.409 128 H HN 0.319 nan 8.280 nan 0.000 0.488 129 Y N 1.104 121.423 120.300 0.031 0.000 2.330 129 Y HA 0.284 4.834 4.550 -0.001 0.000 0.336 129 Y C 0.936 176.842 175.900 0.011 0.000 1.036 129 Y CA -0.871 57.220 58.100 -0.015 0.000 1.125 129 Y CB 1.017 39.405 38.460 -0.120 0.000 1.194 129 Y HN 0.442 nan 8.280 nan 0.000 0.469 130 R N 4.175 124.763 120.500 0.147 0.000 2.389 130 R HA 0.410 4.749 4.340 -0.001 0.000 0.295 130 R C -1.221 175.132 176.300 0.089 0.000 1.075 130 R CA -0.169 55.994 56.100 0.105 0.000 1.005 130 R CB 0.197 30.499 30.300 0.004 0.000 0.987 130 R HN 0.788 nan 8.270 nan 0.000 0.452 131 I N 6.240 126.889 120.570 0.131 0.000 2.328 131 I HA 0.188 4.357 4.170 -0.001 0.000 0.287 131 I C -0.104 176.116 176.117 0.171 0.000 1.012 131 I CA -0.640 60.738 61.300 0.130 0.000 1.195 131 I CB 1.568 39.658 38.000 0.150 0.000 1.350 131 I HN 0.557 nan 8.210 nan 0.000 0.464 132 M N 5.993 125.669 119.600 0.127 0.000 2.235 132 M HA 0.241 4.721 4.480 -0.001 0.000 0.351 132 M C -0.775 175.717 176.300 0.320 0.000 1.178 132 M CA 0.038 55.448 55.300 0.183 0.000 1.143 132 M CB 0.700 33.367 32.600 0.110 0.000 1.530 132 M HN 0.318 nan 8.290 nan 0.000 0.461 133 Y N 3.109 123.548 120.300 0.231 0.000 2.345 133 Y HA 0.461 5.011 4.550 -0.001 0.000 0.331 133 Y C -1.301 174.764 175.900 0.274 0.000 0.959 133 Y CA -1.194 57.062 58.100 0.260 0.000 1.204 133 Y CB 0.374 39.011 38.460 0.295 0.000 1.135 133 Y HN 0.725 nan 8.280 nan 0.000 0.477 134 H N 2.985 122.269 119.070 0.356 0.000 2.974 134 H HA 0.551 5.107 4.556 -0.001 0.000 0.366 134 H C 0.075 175.478 175.328 0.124 0.000 1.155 134 H CA -0.175 55.965 56.048 0.154 0.000 1.186 134 H CB 1.773 31.633 29.762 0.162 0.000 1.799 134 H HN 0.664 nan 8.280 nan 0.000 0.541 135 A N 2.575 125.080 122.820 -0.524 0.000 2.771 135 A HA -0.221 4.098 4.320 -0.001 0.000 0.294 135 A C 1.170 178.699 177.584 -0.091 0.000 1.500 135 A CA 1.595 53.443 52.037 -0.316 0.000 0.829 135 A CB -2.365 16.489 19.000 -0.243 0.000 0.998 135 A HN 1.583 nan 8.150 nan 0.000 0.526 136 S N -2.720 112.931 115.700 -0.082 0.000 3.382 136 S HA -0.182 4.287 4.470 -0.001 0.000 0.293 136 S C 0.209 175.057 174.600 0.414 0.000 1.262 136 S CA 1.891 60.153 58.200 0.103 0.000 0.969 136 S CB -0.783 62.446 63.200 0.048 0.000 1.136 136 S HN 1.067 nan 8.310 nan 0.000 0.635 137 K N 0.087 120.754 120.400 0.445 0.000 2.328 137 K HA 0.748 5.068 4.320 -0.001 0.000 0.246 137 K C -0.533 176.337 176.600 0.451 0.000 0.955 137 K CA -0.807 55.727 56.287 0.411 0.000 0.817 137 K CB 1.067 33.774 32.500 0.345 0.000 1.208 137 K HN 0.040 nan 8.250 nan 0.000 0.432 138 L N 0.404 121.786 121.223 0.265 0.000 2.325 138 L HA 0.600 4.939 4.340 -0.001 0.000 0.278 138 L C -0.005 176.959 176.870 0.155 0.000 1.023 138 L CA -0.151 54.782 54.840 0.156 0.000 0.811 138 L CB 1.614 43.675 42.059 0.002 0.000 1.249 138 L HN 0.702 nan 8.230 nan 0.000 0.431 139 S N 1.862 117.585 115.700 0.039 0.000 2.556 139 S HA 0.590 5.059 4.470 -0.001 0.000 0.280 139 S C 0.322 174.881 174.600 -0.067 0.000 1.141 139 S CA -0.509 57.594 58.200 -0.162 0.000 0.883 139 S CB 0.755 63.439 63.200 -0.861 0.000 1.103 139 S HN 0.499 nan 8.310 nan 0.000 0.453 140 I N 1.804 122.368 120.570 -0.010 0.000 2.947 140 I HA 0.121 4.290 4.170 -0.001 0.000 0.263 140 I C 1.465 177.567 176.117 -0.026 0.000 1.130 140 I CA 0.428 61.728 61.300 0.000 0.000 1.448 140 I CB 0.021 38.014 38.000 -0.012 0.000 1.222 140 I HN 0.766 nan 8.210 nan 0.000 0.453 141 D N 0.439 120.822 120.400 -0.029 0.000 2.349 141 D HA -0.078 4.561 4.640 -0.001 0.000 0.214 141 D C 0.375 176.626 176.300 -0.082 0.000 1.063 141 D CA 0.145 54.127 54.000 -0.030 0.000 0.847 141 D CB -0.305 40.503 40.800 0.013 0.000 0.933 141 D HN 0.301 nan 8.370 nan 0.000 0.513 142 E N -0.413 119.661 120.200 -0.210 0.000 2.586 142 E HA -0.275 4.075 4.350 -0.001 0.000 0.259 142 E C 0.306 176.879 176.600 -0.046 0.000 1.107 142 E CA 0.882 57.151 56.400 -0.219 0.000 0.754 142 E CB -1.228 28.466 29.700 -0.009 0.000 1.335 142 E HN 0.585 nan 8.360 nan 0.000 0.411 143 E N -0.892 119.233 120.200 -0.125 0.000 2.441 143 E HA 0.097 4.447 4.350 -0.001 0.000 0.207 143 E C -0.047 176.543 176.600 -0.017 0.000 0.803 143 E CA 0.327 56.736 56.400 0.014 0.000 1.240 143 E CB 1.107 30.802 29.700 -0.010 0.000 1.233 143 E HN -0.012 nan 8.360 nan 0.000 0.590 144 V N 2.096 121.866 119.914 -0.240 0.000 2.459 144 V HA 0.349 4.468 4.120 -0.001 0.000 0.295 144 V C -1.029 174.644 176.094 -0.702 0.000 1.029 144 V CA -0.671 61.381 62.300 -0.414 0.000 0.874 144 V CB 0.661 32.116 31.823 -0.613 0.000 0.985 144 V HN 0.082 nan 8.190 nan 0.000 0.438 145 Y N 3.570 123.451 120.300 -0.699 0.000 2.602 145 Y HA 0.832 5.381 4.550 -0.001 0.000 0.330 145 Y C -0.364 174.971 175.900 -0.942 0.000 1.114 145 Y CA -1.251 56.511 58.100 -0.563 0.000 1.182 145 Y CB 1.810 40.138 38.460 -0.218 0.000 1.305 145 Y HN 0.512 nan 8.280 nan 0.000 0.502 146 F N -0.848 119.137 119.950 0.058 0.000 2.626 146 F HA 0.376 4.902 4.527 -0.001 0.000 0.311 146 F C 0.891 176.691 175.800 0.001 0.000 1.088 146 F CA -0.951 57.038 58.000 -0.019 0.000 0.949 146 F CB 1.613 40.554 39.000 -0.098 0.000 1.322 146 F HN 0.382 nan 8.300 nan 0.000 0.461 147 E N 0.735 121.038 120.200 0.171 0.000 2.140 147 E HA 0.006 4.355 4.350 -0.001 0.000 0.191 147 E C -0.295 176.315 176.600 0.016 0.000 0.973 147 E CA 0.643 57.093 56.400 0.084 0.000 0.829 147 E CB 0.163 29.884 29.700 0.034 0.000 0.781 147 E HN 0.742 nan 8.360 nan 0.000 0.466 148 N N -1.252 117.434 118.700 -0.023 0.000 2.525 148 N HA 0.138 4.878 4.740 -0.001 0.000 0.270 148 N C 0.667 176.075 175.510 -0.170 0.000 1.321 148 N CA -0.413 52.558 53.050 -0.132 0.000 0.797 148 N CB 1.093 39.498 38.487 -0.136 0.000 1.529 148 N HN -0.192 nan 8.380 nan 0.000 0.491 149 L N 0.096 121.175 121.223 -0.239 0.000 2.265 149 L HA -0.070 4.270 4.340 -0.001 0.000 0.215 149 L C 2.436 179.297 176.870 -0.015 0.000 1.117 149 L CA 1.296 56.024 54.840 -0.186 0.000 0.782 149 L CB -0.343 41.605 42.059 -0.185 0.000 0.914 149 L HN 0.577 nan 8.230 nan 0.000 0.441 150 M N -1.057 118.576 119.600 0.054 0.000 2.200 150 M HA -0.178 4.302 4.480 -0.001 0.000 0.265 150 M C 2.263 178.541 176.300 -0.038 0.000 1.066 150 M CA 1.614 57.002 55.300 0.148 0.000 1.127 150 M CB -0.143 32.506 32.600 0.081 0.000 1.379 150 M HN 0.296 nan 8.290 nan 0.000 0.420 151 Q N 0.163 119.896 119.800 -0.112 0.000 2.123 151 Q HA -0.125 4.215 4.340 -0.001 0.000 0.199 151 Q C 2.120 177.851 176.000 -0.449 0.000 0.966 151 Q CA 1.087 56.818 55.803 -0.120 0.000 0.845 151 Q CB -0.231 28.546 28.738 0.064 0.000 0.907 151 Q HN 0.505 nan 8.270 nan 0.000 0.439 152 L N 0.517 121.243 121.223 -0.829 0.000 2.042 152 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 152 L C 2.109 178.591 176.870 -0.648 0.000 1.076 152 L CA 0.958 54.975 54.840 -1.373 0.000 0.749 152 L CB -0.062 41.426 42.059 -0.951 0.000 0.893 152 L HN 0.027 nan 8.230 nan 0.000 0.432 153 V N -0.002 119.619 119.914 -0.489 0.000 2.548 153 V HA -0.218 3.902 4.120 -0.001 0.000 0.249 153 V C 2.453 178.340 176.094 -0.344 0.000 1.055 153 V CA 1.662 63.652 62.300 -0.517 0.000 1.065 153 V CB -0.381 31.003 31.823 -0.732 0.000 0.681 153 V HN 0.578 nan 8.190 nan 0.000 0.462 154 E N 0.673 120.742 120.200 -0.219 0.000 2.051 154 E HA -0.285 4.065 4.350 -0.001 0.000 0.192 154 E C 2.055 178.570 176.600 -0.142 0.000 0.991 154 E CA 2.201 58.526 56.400 -0.125 0.000 0.799 154 E CB -0.492 29.176 29.700 -0.054 0.000 0.748 154 E HN 0.754 nan 8.360 nan 0.000 0.449 155 H N -1.020 117.885 119.070 -0.274 0.000 2.253 155 H HA -0.172 4.383 4.556 -0.001 0.000 0.296 155 H C 1.614 176.733 175.328 -0.348 0.000 1.074 155 H CA 2.492 58.359 56.048 -0.301 0.000 1.263 155 H CB -0.580 28.953 29.762 -0.381 0.000 1.363 155 H HN 0.325 nan 8.280 nan 0.000 0.489 156 Y N -0.621 119.576 120.300 -0.173 0.000 2.639 156 Y HA -0.098 4.452 4.550 -0.001 0.000 0.297 156 Y C 2.372 178.070 175.900 -0.337 0.000 1.151 156 Y CA 0.962 58.902 58.100 -0.266 0.000 1.335 156 Y CB 0.166 38.452 38.460 -0.290 0.000 0.994 156 Y HN 0.303 nan 8.280 nan 0.000 0.548 157 T N -1.699 112.722 114.554 -0.222 0.000 3.009 157 T HA -0.076 4.273 4.350 -0.001 0.000 0.258 157 T C 1.875 176.481 174.700 -0.157 0.000 1.063 157 T CA 1.415 63.387 62.100 -0.214 0.000 1.139 157 T CB -0.072 68.670 68.868 -0.210 0.000 0.890 157 T HN 0.261 nan 8.240 nan 0.000 0.471 158 T N 1.080 115.520 114.554 -0.190 0.000 2.985 158 T HA 0.035 4.385 4.350 -0.001 0.000 0.266 158 T C 0.458 175.050 174.700 -0.181 0.000 1.076 158 T CA 0.723 62.720 62.100 -0.172 0.000 1.135 158 T CB 0.106 68.857 68.868 -0.195 0.000 0.890 158 T HN 0.346 nan 8.240 nan 0.000 0.480 159 D N -1.844 118.421 120.400 -0.225 0.000 2.685 159 D HA 0.381 5.020 4.640 -0.001 0.000 0.236 159 D C 0.274 176.506 176.300 -0.114 0.000 1.233 159 D CA -0.178 53.717 54.000 -0.174 0.000 0.760 159 D CB 1.614 42.288 40.800 -0.211 0.000 1.410 159 D HN -0.016 nan 8.370 nan 0.000 0.439 160 A N 1.902 124.692 122.820 -0.051 0.000 2.015 160 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 160 A C 1.031 178.668 177.584 0.089 0.000 1.163 160 A CA 1.622 53.658 52.037 -0.001 0.000 0.646 160 A CB -0.330 18.653 19.000 -0.030 0.000 0.806 160 A HN 0.708 nan 8.150 nan 0.000 0.448 161 D N -2.407 118.019 120.400 0.043 0.000 2.713 161 D HA -0.150 4.489 4.640 -0.001 0.000 0.231 161 D C 0.957 177.340 176.300 0.139 0.000 1.173 161 D CA 1.975 56.030 54.000 0.092 0.000 0.628 161 D CB -1.412 39.458 40.800 0.116 0.000 1.033 161 D HN 1.222 nan 8.370 nan 0.000 0.419 162 G N -2.059 106.772 108.800 0.052 0.000 2.352 162 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.204 162 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.204 162 G C 0.479 175.338 174.900 -0.068 0.000 1.004 162 G CA -0.018 45.090 45.100 0.014 0.000 0.648 162 G HN 0.467 nan 8.290 nan 0.000 0.491 163 L N 1.757 122.873 121.223 -0.179 0.000 2.464 163 L HA 0.232 4.572 4.340 -0.001 0.000 0.264 163 L C 2.754 179.572 176.870 -0.087 0.000 1.199 163 L CA -0.171 54.445 54.840 -0.373 0.000 0.818 163 L CB 0.634 42.310 42.059 -0.638 0.000 1.102 163 L HN 0.599 nan 8.230 nan 0.000 0.473 164 c N -1.474 117.169 118.600 0.072 0.000 2.409 164 c HA 0.003 4.572 4.570 -0.001 0.000 0.288 164 c C 1.073 175.183 174.090 0.033 0.000 1.395 164 c CA 0.333 56.720 56.329 0.096 0.000 1.792 164 c CB -1.066 41.541 42.510 0.162 0.000 1.847 164 c HN 0.860 nan 8.230 nan 0.000 0.534 165 T N -0.577 113.973 114.554 -0.006 0.000 2.827 165 T HA 0.429 4.778 4.350 -0.001 0.000 0.328 165 T C -0.954 173.710 174.700 -0.060 0.000 1.598 165 T CA -0.728 61.360 62.100 -0.021 0.000 1.043 165 T CB 1.117 69.985 68.868 -0.000 0.000 1.447 165 T HN 0.740 nan 8.240 nan 0.000 0.491 166 R N 2.500 122.967 120.500 -0.054 0.000 2.560 166 R HA 0.692 5.031 4.340 -0.001 0.000 0.270 166 R C -0.297 175.945 176.300 -0.096 0.000 1.074 166 R CA -0.793 55.258 56.100 -0.080 0.000 1.140 166 R CB 0.325 30.583 30.300 -0.071 0.000 1.073 166 R HN 0.483 nan 8.270 nan 0.000 0.527 167 L N 2.739 123.853 121.223 -0.182 0.000 2.331 167 L HA 0.242 4.581 4.340 -0.001 0.000 0.278 167 L C 0.851 177.688 176.870 -0.055 0.000 1.106 167 L CA -0.163 54.540 54.840 -0.229 0.000 0.824 167 L CB 0.850 42.411 42.059 -0.830 0.000 1.142 167 L HN 0.767 nan 8.230 nan 0.000 0.443 168 I N 0.740 121.387 120.570 0.127 0.000 3.739 168 I HA 0.145 4.314 4.170 -0.001 0.000 0.272 168 I C 0.411 176.653 176.117 0.208 0.000 1.167 168 I CA 0.068 61.444 61.300 0.126 0.000 1.386 168 I CB 0.542 38.586 38.000 0.073 0.000 1.490 168 I HN 0.493 nan 8.210 nan 0.000 0.452 169 K N 2.294 122.825 120.400 0.218 0.000 2.376 169 K HA 0.422 4.741 4.320 -0.001 0.000 0.257 169 K C -2.612 173.946 176.600 -0.069 0.000 0.939 169 K CA -1.744 54.614 56.287 0.118 0.000 0.809 169 K CB 2.244 34.777 32.500 0.055 0.000 1.121 169 K HN -0.181 nan 8.250 nan 0.000 0.425 170 P HA 0.099 nan 4.420 nan 0.000 0.275 170 P C -0.965 176.185 177.300 -0.250 0.000 1.227 170 P CA -0.565 62.198 63.100 -0.562 0.000 0.781 170 P CB 0.613 32.288 31.700 -0.042 0.000 0.906 171 K N 3.379 123.635 120.400 -0.241 0.000 2.290 171 K HA 0.208 4.528 4.320 -0.001 0.000 0.250 171 K C -1.035 175.669 176.600 0.174 0.000 1.092 171 K CA -0.585 55.685 56.287 -0.028 0.000 1.006 171 K CB -0.997 31.464 32.500 -0.064 0.000 1.549 171 K HN 0.118 nan 8.250 nan 0.000 0.436 172 V N 5.826 125.796 119.914 0.094 0.000 2.479 172 V HA -0.094 4.026 4.120 -0.001 0.000 0.284 172 V C 1.175 177.262 176.094 -0.013 0.000 0.981 172 V CA 0.298 62.632 62.300 0.057 0.000 1.139 172 V CB -0.578 31.255 31.823 0.016 0.000 0.947 172 V HN 0.772 nan 8.190 nan 0.000 0.468 173 M N 4.595 124.057 119.600 -0.231 0.000 2.245 173 M HA 0.150 4.630 4.480 -0.001 0.000 0.312 173 M C 0.485 176.653 176.300 -0.220 0.000 1.070 173 M CA 0.400 55.390 55.300 -0.516 0.000 1.162 173 M CB 0.417 32.449 32.600 -0.947 0.000 1.448 173 M HN 0.653 nan 8.290 nan 0.000 0.446 174 E N 1.329 121.432 120.200 -0.162 0.000 2.313 174 E HA 0.366 4.715 4.350 -0.001 0.000 0.272 174 E C 0.626 177.172 176.600 -0.089 0.000 1.038 174 E CA 0.561 56.907 56.400 -0.090 0.000 0.863 174 E CB 0.934 30.601 29.700 -0.054 0.000 1.060 174 E HN 0.994 nan 8.360 nan 0.000 0.402 175 G N 2.564 111.327 108.800 -0.061 0.000 2.199 175 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.254 175 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.254 175 G C 0.521 175.389 174.900 -0.053 0.000 0.982 175 G CA 0.278 45.347 45.100 -0.051 0.000 0.632 175 G HN 0.520 nan 8.290 nan 0.000 0.529 176 T N 0.876 115.388 114.554 -0.071 0.000 2.916 176 T HA 0.427 4.776 4.350 -0.001 0.000 0.303 176 T C 0.375 175.051 174.700 -0.041 0.000 1.025 176 T CA 0.483 62.542 62.100 -0.067 0.000 1.142 176 T CB 1.778 70.588 68.868 -0.097 0.000 0.947 176 T HN 0.551 nan 8.240 nan 0.000 0.544 177 V N 3.420 123.317 119.914 -0.029 0.000 2.326 177 V HA 0.490 4.610 4.120 -0.001 0.000 0.281 177 V C 0.498 176.592 176.094 0.001 0.000 1.015 177 V CA -1.306 60.986 62.300 -0.014 0.000 0.823 177 V CB 1.096 32.910 31.823 -0.016 0.000 1.009 177 V HN 1.075 nan 8.190 nan 0.000 0.436 178 A N 4.052 126.878 122.820 0.010 0.000 2.507 178 A HA 0.453 4.772 4.320 -0.001 0.000 0.281 178 A C 1.655 179.287 177.584 0.080 0.000 1.154 178 A CA 0.544 52.600 52.037 0.032 0.000 0.828 178 A CB 0.033 19.055 19.000 0.036 0.000 1.069 178 A HN 1.341 nan 8.150 nan 0.000 0.522 179 A N 2.694 125.585 122.820 0.117 0.000 2.024 179 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 179 A C 2.142 179.945 177.584 0.365 0.000 1.164 179 A CA 1.594 53.772 52.037 0.235 0.000 0.643 179 A CB -0.320 18.886 19.000 0.344 0.000 0.806 179 A HN 0.915 nan 8.150 nan 0.000 0.451 180 Q N 1.030 120.980 119.800 0.249 0.000 2.061 180 Q HA -0.240 4.100 4.340 -0.001 0.000 0.204 180 Q C 1.230 177.394 176.000 0.274 0.000 0.984 180 Q CA 1.874 57.825 55.803 0.247 0.000 0.846 180 Q CB -0.937 27.882 28.738 0.134 0.000 0.902 180 Q HN 0.854 nan 8.270 nan 0.000 0.421 181 D N 0.117 120.641 120.400 0.205 0.000 2.347 181 D HA -0.080 4.559 4.640 -0.001 0.000 0.213 181 D C 1.593 178.032 176.300 0.231 0.000 0.985 181 D CA 0.360 54.509 54.000 0.247 0.000 0.879 181 D CB 0.029 40.928 40.800 0.165 0.000 0.919 181 D HN 0.048 nan 8.370 nan 0.000 0.526 182 E N 0.236 120.528 120.200 0.154 0.000 2.028 182 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 182 E C 1.685 178.297 176.600 0.019 0.000 0.988 182 E CA 0.732 57.143 56.400 0.018 0.000 0.799 182 E CB -0.496 29.133 29.700 -0.118 0.000 0.755 182 E HN 0.401 nan 8.360 nan 0.000 0.447 183 F N -0.148 119.892 119.950 0.149 0.000 2.269 183 F HA -0.201 4.326 4.527 -0.001 0.000 0.301 183 F C 2.339 178.251 175.800 0.188 0.000 1.082 183 F CA 0.915 59.032 58.000 0.196 0.000 1.360 183 F CB -0.407 38.703 39.000 0.184 0.000 1.041 183 F HN 0.124 nan 8.300 nan 0.000 0.512 184 Y N 1.253 121.704 120.300 0.251 0.000 2.133 184 Y HA -0.153 4.396 4.550 -0.001 0.000 0.287 184 Y C 2.371 178.306 175.900 0.059 0.000 1.134 184 Y CA 1.529 59.711 58.100 0.137 0.000 1.133 184 Y CB -0.508 38.014 38.460 0.103 0.000 0.987 184 Y HN -0.143 nan 8.280 nan 0.000 0.502 185 R N -0.625 119.774 120.500 -0.168 0.000 2.189 185 R HA -0.041 4.299 4.340 -0.001 0.000 0.223 185 R C 1.811 177.986 176.300 -0.208 0.000 1.092 185 R CA 1.168 57.128 56.100 -0.233 0.000 0.989 185 R CB -0.207 30.074 30.300 -0.032 0.000 0.876 185 R HN 0.178 nan 8.270 nan 0.000 0.457 186 S N -0.341 115.287 115.700 -0.120 0.000 2.605 186 S HA 0.136 4.605 4.470 -0.001 0.000 0.217 186 S C 0.878 175.272 174.600 -0.343 0.000 0.958 186 S CA 0.478 58.613 58.200 -0.108 0.000 0.919 186 S CB 1.055 64.319 63.200 0.107 0.000 0.780 186 S HN 0.618 nan 8.310 nan 0.000 0.507 187 G N 0.786 109.355 108.800 -0.385 0.000 2.221 187 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.265 187 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.265 187 G C 0.105 174.668 174.900 -0.561 0.000 1.041 187 G CA 0.204 44.990 45.100 -0.524 0.000 0.807 187 G HN 0.696 nan 8.290 nan 0.000 0.502 188 W N -0.472 120.823 121.300 -0.009 0.000 2.870 188 W HA 0.658 5.318 4.660 -0.001 0.000 0.358 188 W C 1.237 177.800 176.519 0.073 0.000 1.043 188 W CA -0.075 57.303 57.345 0.053 0.000 1.692 188 W CB 0.599 30.163 29.460 0.174 0.000 1.100 188 W HN 0.613 nan 8.180 nan 0.000 0.557 189 A N 1.867 124.856 122.820 0.281 0.000 2.366 189 A HA 0.632 4.952 4.320 -0.001 0.000 0.272 189 A C -0.445 177.252 177.584 0.189 0.000 1.135 189 A CA 0.128 52.323 52.037 0.263 0.000 0.804 189 A CB 0.288 19.518 19.000 0.384 0.000 1.064 189 A HN 0.190 nan 8.150 nan 0.000 0.499 190 L N 1.760 123.071 121.223 0.146 0.000 2.304 190 L HA 0.494 4.833 4.340 -0.001 0.000 0.268 190 L C 0.195 177.192 176.870 0.211 0.000 1.010 190 L CA -1.045 53.880 54.840 0.142 0.000 0.813 190 L CB 1.434 43.431 42.059 -0.103 0.000 1.315 190 L HN 0.705 nan 8.230 nan 0.000 0.445 191 N N 1.005 119.901 118.700 0.326 0.000 2.392 191 N HA 0.166 4.906 4.740 -0.001 0.000 0.283 191 N C 0.401 176.063 175.510 0.253 0.000 1.003 191 N CA -0.462 52.729 53.050 0.234 0.000 0.892 191 N CB 1.767 40.355 38.487 0.170 0.000 1.193 191 N HN 0.601 nan 8.380 nan 0.000 0.487 192 M N 4.129 123.831 119.600 0.169 0.000 2.195 192 M HA -0.096 4.383 4.480 -0.001 0.000 0.260 192 M C 1.244 177.602 176.300 0.098 0.000 1.066 192 M CA 1.836 57.218 55.300 0.136 0.000 1.089 192 M CB -0.093 32.570 32.600 0.105 0.000 1.377 192 M HN 0.491 nan 8.290 nan 0.000 0.411 193 K N -0.574 119.870 120.400 0.072 0.000 2.280 193 K HA -0.112 4.207 4.320 -0.001 0.000 0.202 193 K C 1.220 177.816 176.600 -0.008 0.000 1.047 193 K CA 0.924 57.229 56.287 0.030 0.000 0.942 193 K CB -0.113 32.401 32.500 0.024 0.000 0.739 193 K HN 0.315 nan 8.250 nan 0.000 0.457 194 E N 0.391 120.574 120.200 -0.027 0.000 2.474 194 E HA 0.087 4.436 4.350 -0.001 0.000 0.195 194 E C -0.108 176.379 176.600 -0.187 0.000 1.039 194 E CA 0.089 56.360 56.400 -0.215 0.000 0.881 194 E CB 0.374 29.773 29.700 -0.501 0.000 0.970 194 E HN 0.198 nan 8.360 nan 0.000 0.486 195 L N 1.366 122.633 121.223 0.074 0.000 2.305 195 L HA 0.348 4.687 4.340 -0.001 0.000 0.284 195 L C -0.537 176.355 176.870 0.036 0.000 1.013 195 L CA -0.319 54.624 54.840 0.171 0.000 0.819 195 L CB 1.180 43.381 42.059 0.237 0.000 1.227 195 L HN -0.227 nan 8.230 nan 0.000 0.417 196 K N 6.482 126.888 120.400 0.010 0.000 2.425 196 K HA 0.403 4.723 4.320 -0.001 0.000 0.259 196 K C -0.993 175.583 176.600 -0.039 0.000 0.978 196 K CA -0.666 55.608 56.287 -0.022 0.000 0.883 196 K CB 1.060 33.545 32.500 -0.026 0.000 1.110 196 K HN 0.640 nan 8.250 nan 0.000 0.436 197 L N 7.079 128.264 121.223 -0.063 0.000 2.485 197 L HA 0.071 4.411 4.340 -0.001 0.000 0.279 197 L C 1.276 178.113 176.870 -0.055 0.000 1.124 197 L CA -0.228 54.564 54.840 -0.079 0.000 0.888 197 L CB 0.172 42.163 42.059 -0.113 0.000 1.217 197 L HN 0.681 nan 8.230 nan 0.000 0.464 198 L N 2.960 124.151 121.223 -0.054 0.000 2.022 198 L HA 0.001 4.340 4.340 -0.001 0.000 0.204 198 L C 0.966 177.815 176.870 -0.034 0.000 1.076 198 L CA 1.053 55.866 54.840 -0.045 0.000 0.749 198 L CB -0.210 41.814 42.059 -0.059 0.000 0.903 198 L HN 0.728 nan 8.230 nan 0.000 0.439 199 Q N -1.460 118.320 119.800 -0.032 0.000 2.534 199 Q HA 0.312 4.652 4.340 -0.001 0.000 0.290 199 Q C -1.317 174.680 176.000 -0.004 0.000 0.991 199 Q CA -0.747 55.047 55.803 -0.015 0.000 0.783 199 Q CB 1.736 30.469 28.738 -0.008 0.000 1.470 199 Q HN -0.162 nan 8.270 nan 0.000 0.406 200 T N 2.111 116.668 114.554 0.006 0.000 2.729 200 T HA 0.320 4.669 4.350 -0.001 0.000 0.296 200 T C 1.082 175.799 174.700 0.027 0.000 0.928 200 T CA -0.246 61.864 62.100 0.017 0.000 1.045 200 T CB 0.051 68.929 68.868 0.016 0.000 0.902 200 T HN 0.487 nan 8.240 nan 0.000 0.500 201 I N 1.853 122.447 120.570 0.041 0.000 2.500 201 I HA 0.210 4.379 4.170 -0.001 0.000 0.252 201 I C 1.446 177.588 176.117 0.042 0.000 1.142 201 I CA 0.283 61.616 61.300 0.055 0.000 1.451 201 I CB 0.095 38.145 38.000 0.085 0.000 1.093 201 I HN 0.650 nan 8.210 nan 0.000 0.430 202 G N 1.065 109.886 108.800 0.036 0.000 2.752 202 G HA2 0.380 4.340 3.960 -0.001 0.000 0.298 202 G HA3 0.380 4.340 3.960 -0.001 0.000 0.298 202 G C -1.159 173.753 174.900 0.020 0.000 1.434 202 G CA -0.646 44.469 45.100 0.025 0.000 1.004 202 G HN -0.103 nan 8.290 nan 0.000 0.560 203 K N 1.535 121.939 120.400 0.007 0.000 2.404 203 K HA 0.520 4.840 4.320 -0.001 0.000 0.257 203 K C 0.498 177.085 176.600 -0.022 0.000 1.026 203 K CA -0.494 55.792 56.287 -0.002 0.000 0.951 203 K CB 1.893 34.389 32.500 -0.007 0.000 1.203 203 K HN 0.583 nan 8.250 nan 0.000 0.446 204 G N 0.724 109.508 108.800 -0.026 0.000 2.531 204 G HA2 0.051 4.010 3.960 -0.001 0.000 0.313 204 G HA3 0.051 4.010 3.960 -0.001 0.000 0.313 204 G C 0.372 175.185 174.900 -0.145 0.000 1.238 204 G CA -0.330 44.732 45.100 -0.064 0.000 0.994 204 G HN 0.621 nan 8.290 nan 0.000 0.493 205 E N -0.926 119.096 120.200 -0.297 0.000 2.152 205 E HA -0.024 4.325 4.350 -0.001 0.000 0.192 205 E C 1.262 177.456 176.600 -0.676 0.000 0.983 205 E CA 0.889 56.946 56.400 -0.572 0.000 0.818 205 E CB -0.014 29.142 29.700 -0.907 0.000 0.758 205 E HN 0.491 nan 8.360 nan 0.000 0.467 206 F N -0.723 119.223 119.950 -0.007 0.000 2.678 206 F HA 0.374 4.900 4.527 -0.001 0.000 0.305 206 F C 0.897 176.702 175.800 0.008 0.000 1.090 206 F CA 0.066 58.065 58.000 -0.003 0.000 1.272 206 F CB 1.533 40.526 39.000 -0.012 0.000 1.060 206 F HN -0.016 nan 8.300 nan 0.000 0.576 207 G N -0.887 107.976 108.800 0.104 0.000 2.451 207 G HA2 0.371 4.330 3.960 -0.001 0.000 0.292 207 G HA3 0.371 4.330 3.960 -0.001 0.000 0.292 207 G C -2.345 172.589 174.900 0.058 0.000 1.427 207 G CA -0.741 44.412 45.100 0.089 0.000 0.792 207 G HN -0.206 nan 8.290 nan 0.000 0.498 208 D N -0.766 119.677 120.400 0.071 0.000 2.433 208 D HA 0.656 5.295 4.640 -0.001 0.000 0.236 208 D C -0.630 175.718 176.300 0.081 0.000 1.026 208 D CA -0.247 53.792 54.000 0.065 0.000 0.884 208 D CB 2.452 43.294 40.800 0.069 0.000 1.384 208 D HN 0.280 nan 8.370 nan 0.000 0.477 209 V N 1.774 121.726 119.914 0.064 0.000 2.588 209 V HA 0.537 4.657 4.120 -0.001 0.000 0.304 209 V C -0.235 175.893 176.094 0.056 0.000 1.042 209 V CA -0.605 61.736 62.300 0.068 0.000 0.877 209 V CB 1.734 33.594 31.823 0.062 0.000 0.996 209 V HN 0.435 nan 8.190 nan 0.000 0.425 210 M N 4.618 124.247 119.600 0.048 0.000 2.530 210 M HA 0.583 5.062 4.480 -0.001 0.000 0.307 210 M C -1.038 175.270 176.300 0.015 0.000 1.161 210 M CA -0.795 54.518 55.300 0.021 0.000 0.903 210 M CB 2.367 34.960 32.600 -0.011 0.000 1.711 210 M HN 0.549 nan 8.290 nan 0.000 0.451 211 L N 1.600 122.821 121.223 -0.003 0.000 2.371 211 L HA 0.869 5.208 4.340 -0.001 0.000 0.272 211 L C -0.094 176.723 176.870 -0.087 0.000 1.124 211 L CA 0.656 55.458 54.840 -0.062 0.000 0.816 211 L CB 0.907 42.900 42.059 -0.109 0.000 1.129 211 L HN 0.756 nan 8.230 nan 0.000 0.448 212 G N 2.582 111.319 108.800 -0.106 0.000 2.866 212 G HA2 0.375 4.334 3.960 -0.001 0.000 0.289 212 G HA3 0.375 4.334 3.960 -0.001 0.000 0.289 212 G C -1.988 172.875 174.900 -0.061 0.000 1.396 212 G CA -0.455 44.602 45.100 -0.070 0.000 0.848 212 G HN 0.629 nan 8.290 nan 0.000 0.515 213 D N -0.832 119.561 120.400 -0.013 0.000 2.620 213 D HA 0.385 5.025 4.640 -0.001 0.000 0.252 213 D C -1.900 174.446 176.300 0.076 0.000 1.207 213 D CA -0.398 53.605 54.000 0.006 0.000 0.884 213 D CB 2.101 42.885 40.800 -0.027 0.000 1.262 213 D HN 0.218 nan 8.370 nan 0.000 0.552 214 Y N 4.008 124.292 120.300 -0.027 0.000 2.338 214 Y HA 0.299 4.849 4.550 -0.001 0.000 0.328 214 Y C 0.453 176.356 175.900 0.004 0.000 0.965 214 Y CA -0.538 57.557 58.100 -0.007 0.000 1.208 214 Y CB 0.741 39.204 38.460 0.004 0.000 1.132 214 Y HN 0.536 nan 8.280 nan 0.000 0.469 215 R N 4.175 124.423 120.500 -0.421 0.000 3.416 215 R HA -0.249 4.090 4.340 -0.001 0.000 0.263 215 R C 1.040 177.290 176.300 -0.083 0.000 1.053 215 R CA 1.082 57.022 56.100 -0.267 0.000 0.705 215 R CB -1.709 28.428 30.300 -0.271 0.000 1.124 215 R HN 1.311 nan 8.270 nan 0.000 0.444 216 G N -1.328 107.438 108.800 -0.058 0.000 2.225 216 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.254 216 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.254 216 G C -0.071 174.832 174.900 0.005 0.000 0.988 216 G CA 0.373 45.461 45.100 -0.020 0.000 0.625 216 G HN 0.522 nan 8.290 nan 0.000 0.527 217 N N 0.391 119.110 118.700 0.032 0.000 2.361 217 N HA 0.538 5.277 4.740 -0.001 0.000 0.302 217 N C -0.176 175.352 175.510 0.029 0.000 1.074 217 N CA -0.797 52.279 53.050 0.044 0.000 0.850 217 N CB 1.261 39.794 38.487 0.077 0.000 1.228 217 N HN 0.169 nan 8.380 nan 0.000 0.491 218 K N 0.942 121.331 120.400 -0.019 0.000 2.436 218 K HA 0.291 4.611 4.320 -0.001 0.000 0.275 218 K C -0.809 175.768 176.600 -0.039 0.000 0.999 218 K CA 0.096 56.305 56.287 -0.131 0.000 0.980 218 K CB 0.673 32.985 32.500 -0.313 0.000 0.919 218 K HN 0.168 nan 8.250 nan 0.000 0.484 219 V N 0.946 120.825 119.914 -0.059 0.000 3.188 219 V HA 0.554 4.674 4.120 -0.001 0.000 0.305 219 V C -1.455 174.669 176.094 0.050 0.000 1.232 219 V CA -0.887 61.443 62.300 0.049 0.000 1.043 219 V CB 2.284 34.144 31.823 0.061 0.000 1.068 219 V HN 0.889 nan 8.190 nan 0.000 0.439 220 A N 2.388 125.274 122.820 0.109 0.000 2.304 220 A HA 0.855 5.175 4.320 -0.001 0.000 0.323 220 A C -1.166 176.453 177.584 0.058 0.000 1.195 220 A CA -0.452 51.652 52.037 0.112 0.000 0.826 220 A CB 1.416 20.509 19.000 0.155 0.000 1.184 220 A HN 0.789 nan 8.150 nan 0.000 0.496 221 V N 2.792 122.731 119.914 0.042 0.000 2.487 221 V HA 0.499 4.619 4.120 -0.001 0.000 0.298 221 V C -0.000 176.154 176.094 0.100 0.000 1.028 221 V CA -0.636 61.688 62.300 0.040 0.000 0.860 221 V CB 1.558 33.342 31.823 -0.066 0.000 0.991 221 V HN 0.953 nan 8.190 nan 0.000 0.427 222 K N 3.970 124.466 120.400 0.161 0.000 2.259 222 K HA 0.796 5.116 4.320 -0.001 0.000 0.252 222 K C -0.781 175.976 176.600 0.262 0.000 0.936 222 K CA -0.450 55.942 56.287 0.176 0.000 0.810 222 K CB 1.894 34.465 32.500 0.117 0.000 1.143 222 K HN 0.951 nan 8.250 nan 0.000 0.427 223 C N 2.650 122.076 119.300 0.211 0.000 2.634 223 C HA 0.703 5.162 4.460 -0.001 0.000 0.313 223 C C -0.395 174.653 174.990 0.097 0.000 1.198 223 C CA -1.090 58.002 59.018 0.125 0.000 1.605 223 C CB -0.124 27.673 27.740 0.095 0.000 2.196 223 C HN 0.791 nan 8.230 nan 0.000 0.486 224 I N 2.919 123.537 120.570 0.079 0.000 2.354 224 I HA 0.367 4.537 4.170 -0.001 0.000 0.292 224 I C 0.319 176.483 176.117 0.079 0.000 0.989 224 I CA -0.277 61.083 61.300 0.100 0.000 1.188 224 I CB 1.239 39.319 38.000 0.133 0.000 1.342 224 I HN 0.713 nan 8.210 nan 0.000 0.457 225 K N 4.078 124.537 120.400 0.098 0.000 2.107 225 K HA 0.167 4.486 4.320 -0.001 0.000 0.251 225 K C 0.820 177.497 176.600 0.127 0.000 1.012 225 K CA -0.485 55.856 56.287 0.090 0.000 0.920 225 K CB 0.277 32.814 32.500 0.061 0.000 1.033 225 K HN 0.609 nan 8.250 nan 0.000 0.478 226 N N 1.874 120.658 118.700 0.140 0.000 2.727 226 N HA -0.203 4.537 4.740 -0.001 0.000 0.249 226 N C -1.238 174.418 175.510 0.243 0.000 1.048 226 N CA 0.694 53.865 53.050 0.202 0.000 0.714 226 N CB -0.671 37.889 38.487 0.122 0.000 0.959 226 N HN 0.629 nan 8.380 nan 0.000 0.544 227 D N -0.652 119.862 120.400 0.191 0.000 2.795 227 D HA 0.528 5.167 4.640 -0.001 0.000 0.335 227 D C 1.170 177.504 176.300 0.056 0.000 1.262 227 D CA 0.255 54.338 54.000 0.139 0.000 0.885 227 D CB 0.311 41.171 40.800 0.101 0.000 1.047 227 D HN 0.321 nan 8.370 nan 0.000 0.500 228 A N 0.524 123.378 122.820 0.057 0.000 1.927 228 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 228 A C 2.057 179.461 177.584 -0.300 0.000 1.185 228 A CA 2.419 54.319 52.037 -0.228 0.000 0.639 228 A CB -0.757 17.907 19.000 -0.560 0.000 0.820 228 A HN 0.494 nan 8.150 nan 0.000 0.451 229 T N -5.025 109.401 114.554 -0.214 0.000 3.107 229 T HA 0.474 4.824 4.350 -0.001 0.000 0.249 229 T C 1.023 175.624 174.700 -0.165 0.000 1.096 229 T CA 1.030 62.944 62.100 -0.310 0.000 1.012 229 T CB 0.104 68.834 68.868 -0.230 0.000 0.977 229 T HN 1.901 nan 8.240 nan 0.000 0.527 230 A N 1.510 124.288 122.820 -0.070 0.000 2.979 230 A HA -0.300 4.020 4.320 -0.001 0.000 0.260 230 A C 1.656 179.312 177.584 0.119 0.000 1.282 230 A CA 1.524 53.569 52.037 0.013 0.000 0.971 230 A CB -2.618 16.346 19.000 -0.060 0.000 1.124 230 A HN 0.849 nan 8.150 nan 0.000 0.826 231 Q N -1.072 118.776 119.800 0.080 0.000 2.230 231 Q HA 0.232 4.572 4.340 -0.001 0.000 0.202 231 Q C 2.010 178.061 176.000 0.085 0.000 0.963 231 Q CA 1.566 57.425 55.803 0.093 0.000 0.866 231 Q CB -0.425 28.366 28.738 0.088 0.000 0.931 231 Q HN 1.392 nan 8.270 nan 0.000 0.452 232 A N 1.276 124.152 122.820 0.093 0.000 1.898 232 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 232 A C 1.886 179.504 177.584 0.058 0.000 1.181 232 A CA 1.128 53.203 52.037 0.064 0.000 0.620 232 A CB -0.878 18.167 19.000 0.075 0.000 0.819 232 A HN 0.524 nan 8.150 nan 0.000 0.442 233 F N 0.824 120.755 119.950 -0.031 0.000 2.069 233 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 233 F C 1.909 177.678 175.800 -0.051 0.000 1.113 233 F CA 1.934 59.898 58.000 -0.059 0.000 1.214 233 F CB -0.400 38.547 39.000 -0.090 0.000 0.978 233 F HN 0.149 nan 8.300 nan 0.000 0.474 234 L N 0.153 121.353 121.223 -0.038 0.000 2.012 234 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 234 L C 2.879 179.690 176.870 -0.099 0.000 1.073 234 L CA 1.357 56.156 54.840 -0.069 0.000 0.748 234 L CB -1.364 40.773 42.059 0.130 0.000 0.891 234 L HN 0.303 nan 8.230 nan 0.000 0.431 235 A N -0.360 122.425 122.820 -0.060 0.000 1.908 235 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 235 A C 2.258 179.766 177.584 -0.126 0.000 1.181 235 A CA 2.150 54.149 52.037 -0.065 0.000 0.627 235 A CB -0.554 18.425 19.000 -0.036 0.000 0.818 235 A HN 0.502 nan 8.150 nan 0.000 0.445 236 E N -0.545 119.552 120.200 -0.173 0.000 2.072 236 E HA -0.031 4.319 4.350 -0.001 0.000 0.190 236 E C 2.205 178.645 176.600 -0.266 0.000 0.982 236 E CA 0.817 57.103 56.400 -0.190 0.000 0.803 236 E CB -0.223 29.383 29.700 -0.156 0.000 0.755 236 E HN 0.549 nan 8.360 nan 0.000 0.453 237 A N 0.508 123.089 122.820 -0.399 0.000 1.858 237 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 237 A C 2.375 179.825 177.584 -0.222 0.000 1.190 237 A CA 1.821 53.603 52.037 -0.425 0.000 0.617 237 A CB -0.737 17.801 19.000 -0.769 0.000 0.827 237 A HN 0.255 nan 8.150 nan 0.000 0.443 238 S N -0.797 114.855 115.700 -0.080 0.000 2.359 238 S HA -0.203 4.266 4.470 -0.001 0.000 0.222 238 S C 1.953 176.430 174.600 -0.206 0.000 1.038 238 S CA 1.548 59.688 58.200 -0.100 0.000 1.051 238 S CB -0.864 62.293 63.200 -0.072 0.000 0.944 238 S HN 0.468 nan 8.310 nan 0.000 0.433 239 V N 2.100 121.880 119.914 -0.223 0.000 2.392 239 V HA -0.212 3.908 4.120 -0.001 0.000 0.249 239 V C 2.030 177.857 176.094 -0.445 0.000 1.059 239 V CA 1.892 63.994 62.300 -0.329 0.000 1.051 239 V CB -0.484 31.106 31.823 -0.389 0.000 0.658 239 V HN 0.503 nan 8.190 nan 0.000 0.455 240 M N 0.209 119.542 119.600 -0.444 0.000 2.213 240 M HA -0.133 4.346 4.480 -0.001 0.000 0.263 240 M C 2.135 178.108 176.300 -0.545 0.000 1.062 240 M CA 2.199 57.185 55.300 -0.522 0.000 1.105 240 M CB -0.747 31.588 32.600 -0.441 0.000 1.385 240 M HN 0.693 nan 8.290 nan 0.000 0.417 241 T N -2.245 111.949 114.554 -0.600 0.000 3.051 241 T HA -0.119 4.231 4.350 -0.001 0.000 0.269 241 T C 1.404 175.953 174.700 -0.251 0.000 1.127 241 T CA 0.948 62.596 62.100 -0.754 0.000 1.107 241 T CB -0.190 68.199 68.868 -0.799 0.000 0.898 241 T HN 0.497 nan 8.240 nan 0.000 0.517 242 Q N 0.098 119.770 119.800 -0.213 0.000 2.282 242 Q HA 0.413 4.752 4.340 -0.001 0.000 0.206 242 Q C -0.065 175.921 176.000 -0.024 0.000 0.878 242 Q CA -0.074 55.696 55.803 -0.055 0.000 0.944 242 Q CB 0.423 29.169 28.738 0.013 0.000 1.100 242 Q HN 0.511 nan 8.270 nan 0.000 0.509 243 L N 1.003 122.133 121.223 -0.156 0.000 2.295 243 L HA 0.526 4.866 4.340 -0.001 0.000 0.285 243 L C -0.161 176.675 176.870 -0.057 0.000 1.035 243 L CA -0.497 54.294 54.840 -0.082 0.000 0.806 243 L CB 1.285 43.124 42.059 -0.367 0.000 1.214 243 L HN -0.049 nan 8.230 nan 0.000 0.426 244 R N 2.403 122.904 120.500 0.002 0.000 2.810 244 R HA 0.382 4.721 4.340 -0.001 0.000 0.280 244 R C -1.639 174.465 176.300 -0.327 0.000 1.517 244 R CA -0.647 55.395 56.100 -0.096 0.000 1.063 244 R CB 0.920 31.230 30.300 0.018 0.000 1.275 244 R HN 0.750 nan 8.270 nan 0.000 0.464 245 H N 0.328 119.081 119.070 -0.530 0.000 2.996 245 H HA 0.165 4.721 4.556 -0.001 0.000 0.368 245 H C 0.472 175.624 175.328 -0.294 0.000 1.185 245 H CA -0.153 55.528 56.048 -0.611 0.000 1.160 245 H CB 2.136 31.258 29.762 -1.067 0.000 1.820 245 H HN 0.356 nan 8.280 nan 0.000 0.547 246 S N 2.130 117.377 115.700 -0.756 0.000 2.555 246 S HA -0.035 4.435 4.470 -0.001 0.000 0.230 246 S C 0.308 174.779 174.600 -0.214 0.000 0.978 246 S CA 0.757 58.717 58.200 -0.401 0.000 0.934 246 S CB -0.101 62.879 63.200 -0.367 0.000 0.766 246 S HN 0.654 nan 8.310 nan 0.000 0.533 247 N N 0.853 119.522 118.700 -0.052 0.000 2.282 247 N HA 0.373 5.113 4.740 -0.001 0.000 0.240 247 N C -1.030 174.581 175.510 0.169 0.000 1.182 247 N CA -0.005 53.134 53.050 0.147 0.000 0.874 247 N CB 0.840 39.480 38.487 0.255 0.000 1.126 247 N HN 0.417 nan 8.380 nan 0.000 0.516 248 L N 1.090 122.386 121.223 0.122 0.000 2.362 248 L HA 0.438 4.778 4.340 -0.001 0.000 0.275 248 L C 0.094 177.040 176.870 0.126 0.000 0.998 248 L CA -0.922 54.024 54.840 0.177 0.000 0.820 248 L CB 2.748 44.846 42.059 0.065 0.000 1.270 248 L HN -0.270 nan 8.230 nan 0.000 0.415 249 V N 2.615 122.662 119.914 0.221 0.000 2.617 249 V HA -0.094 4.025 4.120 -0.001 0.000 0.304 249 V C 0.372 176.518 176.094 0.086 0.000 1.040 249 V CA 0.212 62.596 62.300 0.141 0.000 1.149 249 V CB 0.924 32.847 31.823 0.166 0.000 0.914 249 V HN 0.706 nan 8.190 nan 0.000 0.487 250 Q N 3.980 123.798 119.800 0.030 0.000 2.267 250 Q HA 0.392 4.732 4.340 -0.001 0.000 0.255 250 Q C -0.735 175.266 176.000 0.002 0.000 0.923 250 Q CA -0.425 55.377 55.803 -0.003 0.000 0.925 250 Q CB 1.359 30.102 28.738 0.009 0.000 1.195 250 Q HN 0.646 nan 8.270 nan 0.000 0.417 251 L N 4.886 126.076 121.223 -0.055 0.000 2.455 251 L HA 0.133 4.473 4.340 -0.001 0.000 0.272 251 L C -0.348 176.571 176.870 0.083 0.000 1.174 251 L CA 0.792 55.584 54.840 -0.080 0.000 0.869 251 L CB 0.346 42.208 42.059 -0.329 0.000 1.130 251 L HN 0.974 nan 8.230 nan 0.000 0.474 252 L N 4.382 125.653 121.223 0.079 0.000 2.537 252 L HA 0.521 4.860 4.340 -0.001 0.000 0.224 252 L C 0.956 177.935 176.870 0.182 0.000 1.065 252 L CA 0.408 55.322 54.840 0.124 0.000 0.860 252 L CB -0.034 42.035 42.059 0.016 0.000 1.086 252 L HN 0.881 nan 8.230 nan 0.000 0.482 253 G N -0.776 108.093 108.800 0.115 0.000 2.324 253 G HA2 0.328 4.288 3.960 -0.001 0.000 0.293 253 G HA3 0.328 4.288 3.960 -0.001 0.000 0.293 253 G C -2.108 172.797 174.900 0.009 0.000 1.297 253 G CA -0.529 44.661 45.100 0.150 0.000 0.853 253 G HN -0.302 nan 8.290 nan 0.000 0.535 254 V N 0.284 120.213 119.914 0.025 0.000 2.769 254 V HA 0.734 4.854 4.120 -0.001 0.000 0.312 254 V C -0.409 175.718 176.094 0.054 0.000 1.061 254 V CA -0.727 61.558 62.300 -0.026 0.000 0.931 254 V CB 1.818 33.475 31.823 -0.277 0.000 1.010 254 V HN 0.641 nan 8.190 nan 0.000 0.433 255 I N 4.303 124.943 120.570 0.116 0.000 2.439 255 I HA 0.475 4.645 4.170 -0.001 0.000 0.285 255 I C -1.049 175.115 176.117 0.078 0.000 1.021 255 I CA -0.673 60.705 61.300 0.130 0.000 1.091 255 I CB 2.068 40.184 38.000 0.194 0.000 1.242 255 I HN 0.226 nan 8.210 nan 0.000 0.439 256 V N 6.174 126.113 119.914 0.042 0.000 2.325 256 V HA 0.270 4.390 4.120 -0.001 0.000 0.280 256 V C -0.166 175.924 176.094 -0.006 0.000 1.016 256 V CA -0.686 61.588 62.300 -0.044 0.000 0.818 256 V CB 1.327 33.135 31.823 -0.024 0.000 1.019 256 V HN 0.673 nan 8.190 nan 0.000 0.434 257 E N 3.380 123.569 120.200 -0.018 0.000 2.259 257 E HA 0.240 4.590 4.350 -0.001 0.000 0.281 257 E C 0.378 176.974 176.600 -0.006 0.000 1.027 257 E CA -0.474 55.935 56.400 0.016 0.000 0.838 257 E CB 1.402 31.127 29.700 0.042 0.000 1.066 257 E HN 0.452 nan 8.360 nan 0.000 0.401 258 E N 2.414 122.624 120.200 0.018 0.000 2.331 258 E HA -0.185 4.164 4.350 -0.001 0.000 0.199 258 E C 0.983 177.600 176.600 0.027 0.000 1.008 258 E CA 1.089 57.508 56.400 0.031 0.000 0.843 258 E CB 0.114 29.842 29.700 0.047 0.000 0.761 258 E HN 0.320 nan 8.360 nan 0.000 0.507 259 K N -1.028 119.381 120.400 0.015 0.000 2.283 259 K HA 0.018 4.338 4.320 -0.001 0.000 0.202 259 K C 1.524 178.120 176.600 -0.006 0.000 1.048 259 K CA 0.981 57.275 56.287 0.011 0.000 0.948 259 K CB 0.015 32.528 32.500 0.022 0.000 0.742 259 K HN 0.216 nan 8.250 nan 0.000 0.458 260 G N -0.852 107.925 108.800 -0.038 0.000 2.318 260 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.172 260 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.172 260 G C 0.382 175.173 174.900 -0.181 0.000 1.002 260 G CA -0.485 44.561 45.100 -0.090 0.000 0.697 260 G HN 0.475 nan 8.290 nan 0.000 0.483 261 G N 0.839 109.543 108.800 -0.160 0.000 2.367 261 G HA2 0.511 4.471 3.960 -0.001 0.000 0.280 261 G HA3 0.511 4.471 3.960 -0.001 0.000 0.280 261 G C 0.042 174.594 174.900 -0.580 0.000 1.175 261 G CA 0.005 44.919 45.100 -0.310 0.000 1.001 261 G HN 0.586 nan 8.290 nan 0.000 0.437 262 L N 2.875 123.560 121.223 -0.896 0.000 2.298 262 L HA 0.467 4.806 4.340 -0.001 0.000 0.284 262 L C -0.819 175.465 176.870 -0.975 0.000 1.013 262 L CA -0.829 53.386 54.840 -1.042 0.000 0.824 262 L CB 1.116 42.336 42.059 -1.400 0.000 1.221 262 L HN 0.489 nan 8.230 nan 0.000 0.418 263 Y N 3.168 123.414 120.300 -0.090 0.000 2.499 263 Y HA 0.579 5.128 4.550 -0.001 0.000 0.347 263 Y C -0.129 175.902 175.900 0.218 0.000 0.987 263 Y CA -0.790 57.369 58.100 0.098 0.000 1.044 263 Y CB 2.452 40.928 38.460 0.026 0.000 1.245 263 Y HN 0.335 nan 8.280 nan 0.000 0.461 264 I N 3.265 124.023 120.570 0.314 0.000 2.382 264 I HA 0.331 4.500 4.170 -0.001 0.000 0.285 264 I C -1.005 175.159 176.117 0.079 0.000 1.007 264 I CA -0.850 60.522 61.300 0.120 0.000 1.142 264 I CB 1.223 39.240 38.000 0.028 0.000 1.289 264 I HN 0.272 nan 8.210 nan 0.000 0.453 265 V N 5.724 125.648 119.914 0.017 0.000 2.432 265 V HA 0.409 4.529 4.120 -0.001 0.000 0.275 265 V C 0.329 176.416 176.094 -0.012 0.000 1.043 265 V CA 0.013 62.299 62.300 -0.022 0.000 0.925 265 V CB 1.423 33.168 31.823 -0.130 0.000 0.985 265 V HN 0.714 nan 8.190 nan 0.000 0.466 266 T N 3.476 118.041 114.554 0.019 0.000 2.906 266 T HA 0.360 4.709 4.350 -0.001 0.000 0.295 266 T C -0.359 174.381 174.700 0.067 0.000 1.075 266 T CA -0.646 61.477 62.100 0.039 0.000 1.005 266 T CB 1.680 70.579 68.868 0.053 0.000 1.136 266 T HN 0.939 nan 8.240 nan 0.000 0.498 267 E N 1.468 121.709 120.200 0.068 0.000 2.415 267 E HA 0.033 4.382 4.350 -0.001 0.000 0.262 267 E C -0.982 175.699 176.600 0.135 0.000 1.038 267 E CA -0.399 56.055 56.400 0.091 0.000 0.921 267 E CB 0.383 30.119 29.700 0.060 0.000 0.950 267 E HN 0.535 nan 8.360 nan 0.000 0.438 268 Y N 3.705 124.016 120.300 0.019 0.000 2.319 268 Y HA 0.186 4.735 4.550 -0.001 0.000 0.328 268 Y C -0.436 175.471 175.900 0.012 0.000 1.133 268 Y CA -0.784 57.327 58.100 0.017 0.000 1.265 268 Y CB 0.933 39.406 38.460 0.022 0.000 1.218 268 Y HN 0.487 nan 8.280 nan 0.000 0.508 269 M N 7.296 126.573 119.600 -0.538 0.000 2.027 269 M HA 0.313 4.793 4.480 -0.001 0.000 0.329 269 M C 0.929 176.717 176.300 -0.852 0.000 0.971 269 M CA -0.421 54.579 55.300 -0.501 0.000 0.933 269 M CB 0.716 33.167 32.600 -0.248 0.000 1.392 269 M HN 0.926 nan 8.290 nan 0.000 0.394 270 A N 3.027 125.293 122.820 -0.922 0.000 1.997 270 A HA -0.138 4.182 4.320 -0.001 0.000 0.221 270 A C 1.739 179.176 177.584 -0.245 0.000 1.172 270 A CA 1.622 53.273 52.037 -0.643 0.000 0.645 270 A CB -0.131 18.758 19.000 -0.184 0.000 0.813 270 A HN 0.635 nan 8.150 nan 0.000 0.454 271 K N -0.437 119.852 120.400 -0.185 0.000 2.458 271 K HA 0.256 4.576 4.320 -0.001 0.000 0.194 271 K C 1.095 177.677 176.600 -0.029 0.000 1.024 271 K CA 0.633 56.890 56.287 -0.049 0.000 1.108 271 K CB -0.771 31.688 32.500 -0.068 0.000 0.846 271 K HN 0.707 nan 8.250 nan 0.000 0.518 272 G N 1.742 110.487 108.800 -0.092 0.000 2.752 272 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.234 272 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.234 272 G C -0.077 174.785 174.900 -0.064 0.000 1.367 272 G CA -0.061 45.010 45.100 -0.048 0.000 0.879 272 G HN 0.376 nan 8.290 nan 0.000 0.563 273 S N -0.902 114.774 115.700 -0.039 0.000 2.573 273 S HA 0.317 4.786 4.470 -0.001 0.000 0.277 273 S C 1.619 176.180 174.600 -0.065 0.000 1.346 273 S CA 0.480 58.644 58.200 -0.060 0.000 1.034 273 S CB 1.338 64.517 63.200 -0.035 0.000 0.879 273 S HN 1.977 nan 8.310 nan 0.000 0.528 274 L N 3.774 124.919 121.223 -0.130 0.000 2.131 274 L HA 0.011 4.351 4.340 -0.001 0.000 0.210 274 L C 2.288 179.127 176.870 -0.051 0.000 1.092 274 L CA 1.494 56.221 54.840 -0.188 0.000 0.759 274 L CB -0.901 40.977 42.059 -0.301 0.000 0.903 274 L HN 0.730 nan 8.230 nan 0.000 0.435 275 V N 0.100 120.007 119.914 -0.012 0.000 2.231 275 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 275 V C 2.337 178.470 176.094 0.066 0.000 1.054 275 V CA 2.209 64.536 62.300 0.045 0.000 1.015 275 V CB -0.796 31.065 31.823 0.065 0.000 0.638 275 V HN 0.472 nan 8.190 nan 0.000 0.444 276 D N -1.228 119.210 120.400 0.062 0.000 2.084 276 D HA -0.218 4.422 4.640 -0.001 0.000 0.194 276 D C 1.970 178.326 176.300 0.092 0.000 0.990 276 D CA 1.780 55.822 54.000 0.070 0.000 0.826 276 D CB -0.494 40.342 40.800 0.060 0.000 0.971 276 D HN 0.556 nan 8.370 nan 0.000 0.453 277 Y N 1.578 121.865 120.300 -0.022 0.000 2.139 277 Y HA -0.249 4.300 4.550 -0.001 0.000 0.282 277 Y C 2.280 178.202 175.900 0.038 0.000 1.179 277 Y CA 1.455 59.552 58.100 -0.005 0.000 1.161 277 Y CB -0.399 38.028 38.460 -0.055 0.000 0.970 277 Y HN -0.062 nan 8.280 nan 0.000 0.511 278 L N -0.564 120.736 121.223 0.127 0.000 2.005 278 L HA -0.221 4.119 4.340 -0.001 0.000 0.207 278 L C 2.634 179.577 176.870 0.120 0.000 1.072 278 L CA 1.625 56.529 54.840 0.106 0.000 0.744 278 L CB -0.533 41.560 42.059 0.057 0.000 0.895 278 L HN 0.127 nan 8.230 nan 0.000 0.433 279 R N 0.001 120.555 120.500 0.090 0.000 2.083 279 R HA -0.161 4.178 4.340 -0.001 0.000 0.237 279 R C 2.629 178.939 176.300 0.016 0.000 1.137 279 R CA 1.762 57.905 56.100 0.072 0.000 0.951 279 R CB -0.594 29.745 30.300 0.065 0.000 0.851 279 R HN 0.506 nan 8.270 nan 0.000 0.434 280 S N 1.157 116.847 115.700 -0.018 0.000 2.363 280 S HA -0.189 4.280 4.470 -0.001 0.000 0.218 280 S C 2.030 176.578 174.600 -0.088 0.000 1.035 280 S CA 0.975 59.144 58.200 -0.051 0.000 1.043 280 S CB -0.411 62.753 63.200 -0.060 0.000 0.986 280 S HN 0.268 nan 8.310 nan 0.000 0.423 281 R N 1.672 122.068 120.500 -0.172 0.000 2.092 281 R HA 0.189 4.529 4.340 -0.001 0.000 0.231 281 R C 1.676 177.928 176.300 -0.080 0.000 1.119 281 R CA 0.483 56.482 56.100 -0.169 0.000 0.970 281 R CB -1.306 28.793 30.300 -0.335 0.000 0.864 281 R HN 0.669 nan 8.270 nan 0.000 0.440 282 G N 1.663 110.464 108.800 0.001 0.000 2.791 282 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.256 282 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.256 282 G C 0.674 175.477 174.900 -0.163 0.000 1.380 282 G CA 0.320 45.408 45.100 -0.020 0.000 0.904 282 G HN 0.370 nan 8.290 nan 0.000 0.563 283 R N -0.025 119.980 120.500 -0.825 0.000 2.153 283 R HA -0.217 4.123 4.340 -0.001 0.000 0.252 283 R C 2.455 178.616 176.300 -0.233 0.000 1.158 283 R CA 3.311 58.955 56.100 -0.761 0.000 0.975 283 R CB -1.954 27.853 30.300 -0.821 0.000 0.871 283 R HN 1.483 nan 8.270 nan 0.000 0.450 284 S N -0.676 114.913 115.700 -0.185 0.000 2.555 284 S HA 0.076 4.545 4.470 -0.001 0.000 0.230 284 S C 1.752 176.321 174.600 -0.052 0.000 0.978 284 S CA 0.579 58.718 58.200 -0.100 0.000 0.934 284 S CB 0.185 63.328 63.200 -0.095 0.000 0.766 284 S HN 0.179 nan 8.310 nan 0.000 0.533 285 V N 0.274 120.170 119.914 -0.030 0.000 2.996 285 V HA 0.345 4.464 4.120 -0.001 0.000 0.235 285 V C 0.572 176.688 176.094 0.037 0.000 1.205 285 V CA 0.088 62.384 62.300 -0.006 0.000 1.225 285 V CB -0.171 31.634 31.823 -0.030 0.000 0.995 285 V HN 0.393 nan 8.190 nan 0.000 0.484 286 L N 2.182 123.468 121.223 0.105 0.000 2.342 286 L HA 0.531 4.871 4.340 -0.001 0.000 0.285 286 L C 0.993 177.932 176.870 0.115 0.000 1.095 286 L CA -0.001 54.922 54.840 0.138 0.000 0.843 286 L CB 0.119 42.319 42.059 0.234 0.000 1.201 286 L HN 0.289 nan 8.230 nan 0.000 0.445 287 G N 1.771 110.594 108.800 0.038 0.000 2.621 287 G HA2 0.297 4.257 3.960 -0.001 0.000 0.271 287 G HA3 0.297 4.257 3.960 -0.001 0.000 0.271 287 G C 1.005 175.903 174.900 -0.003 0.000 1.236 287 G CA 0.054 45.163 45.100 0.015 0.000 0.958 287 G HN 0.725 nan 8.290 nan 0.000 0.512 288 G N -0.796 107.996 108.800 -0.013 0.000 2.408 288 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.217 288 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.217 288 G C 1.292 176.267 174.900 0.124 0.000 1.150 288 G CA 1.279 46.394 45.100 0.024 0.000 0.776 288 G HN 0.513 nan 8.290 nan 0.000 0.542 289 D N -0.153 120.282 120.400 0.059 0.000 2.117 289 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 289 D C 2.436 178.725 176.300 -0.017 0.000 0.987 289 D CA 0.984 55.063 54.000 0.132 0.000 0.829 289 D CB -0.561 40.276 40.800 0.062 0.000 0.961 289 D HN 0.266 nan 8.370 nan 0.000 0.460 290 C N 0.625 119.858 119.300 -0.112 0.000 2.413 290 C HA -0.103 4.357 4.460 -0.001 0.000 0.276 290 C C 2.874 177.622 174.990 -0.404 0.000 1.236 290 C CA 0.401 59.230 59.018 -0.314 0.000 1.735 290 C CB -1.226 26.373 27.740 -0.235 0.000 2.031 290 C HN 0.292 nan 8.230 nan 0.000 0.474 291 L N 0.181 121.271 121.223 -0.221 0.000 2.012 291 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 291 L C 2.552 179.387 176.870 -0.059 0.000 1.073 291 L CA 1.377 56.072 54.840 -0.241 0.000 0.748 291 L CB -0.859 40.820 42.059 -0.634 0.000 0.891 291 L HN 0.380 nan 8.230 nan 0.000 0.431 292 L N 0.340 121.600 121.223 0.061 0.000 2.093 292 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 292 L C 2.515 179.420 176.870 0.058 0.000 1.085 292 L CA 1.685 56.601 54.840 0.127 0.000 0.755 292 L CB -0.503 41.577 42.059 0.036 0.000 0.904 292 L HN 0.060 nan 8.230 nan 0.000 0.435 293 K N -0.460 119.917 120.400 -0.038 0.000 2.097 293 K HA -0.176 4.144 4.320 -0.001 0.000 0.206 293 K C 1.950 178.567 176.600 0.028 0.000 1.049 293 K CA 1.809 58.057 56.287 -0.065 0.000 0.933 293 K CB -0.666 31.721 32.500 -0.188 0.000 0.717 293 K HN 0.425 nan 8.250 nan 0.000 0.442 294 F N 0.020 119.977 119.950 0.013 0.000 2.146 294 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 294 F C 2.268 178.110 175.800 0.069 0.000 1.096 294 F CA 0.779 58.783 58.000 0.006 0.000 1.275 294 F CB -0.067 38.908 39.000 -0.040 0.000 1.008 294 F HN 0.003 nan 8.300 nan 0.000 0.480 295 S N 0.755 116.637 115.700 0.303 0.000 2.368 295 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 295 S C 1.975 176.786 174.600 0.352 0.000 1.030 295 S CA 1.043 59.435 58.200 0.320 0.000 0.999 295 S CB -0.514 62.866 63.200 0.300 0.000 0.844 295 S HN 0.268 nan 8.310 nan 0.000 0.459 296 L N 1.242 122.604 121.223 0.233 0.000 2.093 296 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 296 L C 2.196 179.163 176.870 0.161 0.000 1.085 296 L CA 1.049 55.993 54.840 0.173 0.000 0.755 296 L CB -0.623 41.498 42.059 0.104 0.000 0.904 296 L HN 0.184 nan 8.230 nan 0.000 0.435 297 D N -0.237 120.266 120.400 0.173 0.000 2.092 297 D HA -0.175 4.465 4.640 -0.001 0.000 0.193 297 D C 2.287 178.676 176.300 0.148 0.000 0.994 297 D CA 1.349 55.443 54.000 0.157 0.000 0.828 297 D CB -0.319 40.589 40.800 0.180 0.000 0.963 297 D HN 0.063 nan 8.370 nan 0.000 0.450 298 V N 0.429 120.453 119.914 0.184 0.000 2.343 298 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 298 V C 2.723 178.864 176.094 0.078 0.000 1.051 298 V CA 1.432 63.831 62.300 0.166 0.000 1.036 298 V CB -0.546 31.454 31.823 0.295 0.000 0.654 298 V HN 0.365 nan 8.190 nan 0.000 0.451 299 C N 0.234 119.606 119.300 0.119 0.000 2.425 299 C HA -0.166 4.293 4.460 -0.001 0.000 0.277 299 C C 2.702 177.605 174.990 -0.145 0.000 1.280 299 C CA 1.523 60.451 59.018 -0.151 0.000 1.744 299 C CB -0.970 26.742 27.740 -0.046 0.000 1.989 299 C HN 0.648 nan 8.230 nan 0.000 0.491 300 E N 0.209 120.398 120.200 -0.020 0.000 2.150 300 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 300 E C 2.395 178.879 176.600 -0.194 0.000 0.985 300 E CA 1.125 57.519 56.400 -0.011 0.000 0.814 300 E CB -0.205 29.588 29.700 0.155 0.000 0.752 300 E HN 0.751 nan 8.360 nan 0.000 0.466 301 A N 1.175 123.903 122.820 -0.154 0.000 1.902 301 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 301 A C 2.112 179.538 177.584 -0.263 0.000 1.181 301 A CA 1.257 53.152 52.037 -0.237 0.000 0.623 301 A CB -0.261 18.722 19.000 -0.028 0.000 0.818 301 A HN 0.116 nan 8.150 nan 0.000 0.443 302 M N -0.568 118.778 119.600 -0.423 0.000 2.175 302 M HA -0.103 4.377 4.480 -0.001 0.000 0.264 302 M C 1.991 177.878 176.300 -0.688 0.000 1.063 302 M CA 1.686 56.495 55.300 -0.818 0.000 1.119 302 M CB -1.389 30.109 32.600 -1.837 0.000 1.377 302 M HN 0.714 nan 8.290 nan 0.000 0.415 303 E N -0.582 119.371 120.200 -0.411 0.000 2.153 303 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 303 E C 2.058 178.614 176.600 -0.072 0.000 0.988 303 E CA 1.082 57.424 56.400 -0.096 0.000 0.811 303 E CB -0.188 29.512 29.700 -0.001 0.000 0.746 303 E HN 0.505 nan 8.360 nan 0.000 0.466 304 Y N 1.072 121.210 120.300 -0.270 0.000 2.163 304 Y HA -0.170 4.379 4.550 -0.001 0.000 0.288 304 Y C 1.916 177.762 175.900 -0.090 0.000 1.136 304 Y CA 1.604 59.566 58.100 -0.229 0.000 1.147 304 Y CB -0.214 37.937 38.460 -0.515 0.000 0.987 304 Y HN 0.010 nan 8.280 nan 0.000 0.509 305 L N 0.270 121.465 121.223 -0.046 0.000 2.017 305 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 305 L C 2.600 179.469 176.870 -0.002 0.000 1.073 305 L CA 2.060 56.913 54.840 0.022 0.000 0.745 305 L CB -0.688 41.443 42.059 0.119 0.000 0.894 305 L HN 0.334 nan 8.230 nan 0.000 0.432 306 E N 0.291 120.490 120.200 -0.001 0.000 2.085 306 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 306 E C 2.088 178.668 176.600 -0.033 0.000 0.994 306 E CA 1.235 57.671 56.400 0.059 0.000 0.801 306 E CB -0.181 29.633 29.700 0.191 0.000 0.743 306 E HN 0.473 nan 8.360 nan 0.000 0.453 307 G N 0.200 108.943 108.800 -0.095 0.000 2.509 307 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.218 307 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.218 307 G C 1.265 176.040 174.900 -0.209 0.000 1.124 307 G CA 0.355 45.376 45.100 -0.132 0.000 0.776 307 G HN 0.194 nan 8.290 nan 0.000 0.547 308 N N 0.419 118.953 118.700 -0.277 0.000 2.275 308 N HA 0.017 4.756 4.740 -0.001 0.000 0.236 308 N C 0.287 175.524 175.510 -0.455 0.000 1.154 308 N CA -0.160 52.701 53.050 -0.314 0.000 0.866 308 N CB 0.274 38.591 38.487 -0.283 0.000 1.093 308 N HN 0.154 nan 8.380 nan 0.000 0.515 309 N N 0.147 118.666 118.700 -0.303 0.000 2.735 309 N HA -0.200 4.539 4.740 -0.001 0.000 0.248 309 N C -1.417 173.858 175.510 -0.391 0.000 1.083 309 N CA 0.631 53.494 53.050 -0.312 0.000 0.703 309 N CB -1.510 36.768 38.487 -0.348 0.000 1.005 309 N HN 0.226 nan 8.380 nan 0.000 0.550 310 F N -1.083 118.845 119.950 -0.038 0.000 2.522 310 F HA 0.654 5.180 4.527 -0.001 0.000 0.324 310 F C 0.525 176.349 175.800 0.040 0.000 1.077 310 F CA -1.037 56.955 58.000 -0.013 0.000 0.944 310 F CB 1.587 40.570 39.000 -0.029 0.000 1.175 310 F HN -0.259 nan 8.300 nan 0.000 0.468 311 V N 2.749 122.822 119.914 0.265 0.000 2.487 311 V HA 0.140 4.260 4.120 -0.001 0.000 0.298 311 V C 0.623 176.771 176.094 0.089 0.000 1.028 311 V CA -0.539 61.873 62.300 0.187 0.000 0.860 311 V CB 1.335 33.248 31.823 0.149 0.000 0.991 311 V HN 0.854 nan 8.190 nan 0.000 0.427 312 H N 4.905 123.993 119.070 0.030 0.000 2.403 312 H HA 0.040 4.596 4.556 -0.001 0.000 0.298 312 H C 1.476 176.686 175.328 -0.196 0.000 1.059 312 H CA 1.635 57.663 56.048 -0.034 0.000 1.363 312 H CB 0.395 30.166 29.762 0.015 0.000 1.410 312 H HN 0.710 nan 8.280 nan 0.000 0.528 313 R N -0.407 119.980 120.500 -0.188 0.000 4.024 313 R HA -0.214 4.125 4.340 -0.001 0.000 0.391 313 R C -0.371 175.899 176.300 -0.051 0.000 1.157 313 R CA 1.297 57.053 56.100 -0.573 0.000 1.215 313 R CB -1.389 28.346 30.300 -0.940 0.000 1.738 313 R HN 0.335 nan 8.270 nan 0.000 0.566 314 D N -0.259 120.300 120.400 0.265 0.000 2.822 314 D HA 0.131 4.771 4.640 -0.001 0.000 0.327 314 D C -1.086 175.316 176.300 0.170 0.000 1.577 314 D CA -0.412 53.699 54.000 0.184 0.000 0.785 314 D CB 0.409 41.211 40.800 0.003 0.000 1.199 314 D HN 0.035 nan 8.370 nan 0.000 0.443 315 L N 1.666 122.961 121.223 0.120 0.000 2.418 315 L HA 0.671 5.011 4.340 -0.001 0.000 0.274 315 L C -0.450 176.429 176.870 0.015 0.000 1.135 315 L CA 0.275 55.057 54.840 -0.096 0.000 0.870 315 L CB 0.342 42.408 42.059 0.012 0.000 1.154 315 L HN 0.177 nan 8.230 nan 0.000 0.462 316 A N 3.912 126.666 122.820 -0.110 0.000 2.601 316 A HA 0.692 5.011 4.320 -0.001 0.000 0.291 316 A C 0.504 178.054 177.584 -0.057 0.000 1.075 316 A CA -0.154 51.807 52.037 -0.127 0.000 0.671 316 A CB 0.452 18.942 19.000 -0.850 0.000 1.277 316 A HN 0.987 nan 8.150 nan 0.000 0.417 317 A N 0.535 123.404 122.820 0.082 0.000 2.024 317 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 317 A C 1.969 179.529 177.584 -0.041 0.000 1.164 317 A CA 2.116 54.172 52.037 0.032 0.000 0.643 317 A CB -0.612 18.453 19.000 0.107 0.000 0.806 317 A HN 1.080 nan 8.150 nan 0.000 0.451 318 R N -0.679 119.777 120.500 -0.073 0.000 2.115 318 R HA -0.015 4.325 4.340 -0.001 0.000 0.230 318 R C 0.607 176.841 176.300 -0.110 0.000 1.111 318 R CA 1.515 57.563 56.100 -0.087 0.000 0.976 318 R CB -0.480 29.750 30.300 -0.117 0.000 0.870 318 R HN 0.337 nan 8.270 nan 0.000 0.445 319 N N 0.880 119.492 118.700 -0.147 0.000 2.370 319 N HA 0.089 4.828 4.740 -0.001 0.000 0.198 319 N C -0.883 174.531 175.510 -0.160 0.000 1.156 319 N CA 0.207 53.168 53.050 -0.148 0.000 0.839 319 N CB 1.045 39.440 38.487 -0.153 0.000 0.989 319 N HN 0.014 nan 8.380 nan 0.000 0.468 320 V N 1.975 121.805 119.914 -0.141 0.000 2.409 320 V HA 0.413 4.533 4.120 -0.001 0.000 0.291 320 V C 0.113 176.114 176.094 -0.155 0.000 1.020 320 V CA -0.705 61.508 62.300 -0.145 0.000 0.848 320 V CB 2.047 33.785 31.823 -0.141 0.000 0.990 320 V HN -0.017 nan 8.190 nan 0.000 0.430 321 L N 4.719 125.855 121.223 -0.145 0.000 2.334 321 L HA 0.758 5.098 4.340 -0.001 0.000 0.270 321 L C -0.684 176.068 176.870 -0.196 0.000 1.018 321 L CA -1.034 53.713 54.840 -0.155 0.000 0.811 321 L CB 2.085 44.073 42.059 -0.119 0.000 1.271 321 L HN 0.307 nan 8.230 nan 0.000 0.443 322 V N 0.119 119.895 119.914 -0.230 0.000 2.487 322 V HA 0.340 4.460 4.120 -0.001 0.000 0.298 322 V C 0.215 176.185 176.094 -0.206 0.000 1.028 322 V CA -0.639 61.503 62.300 -0.263 0.000 0.860 322 V CB 1.679 33.227 31.823 -0.458 0.000 0.991 322 V HN 0.949 nan 8.190 nan 0.000 0.427 323 S N 2.533 118.143 115.700 -0.149 0.000 2.634 323 S HA 0.225 4.695 4.470 -0.001 0.000 0.261 323 S C 1.063 175.602 174.600 -0.102 0.000 1.271 323 S CA 0.141 58.264 58.200 -0.128 0.000 0.985 323 S CB 1.065 64.219 63.200 -0.077 0.000 0.968 323 S HN 0.746 nan 8.310 nan 0.000 0.568 324 E N 0.954 121.110 120.200 -0.073 0.000 2.160 324 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 324 E C 0.390 176.989 176.600 -0.003 0.000 0.991 324 E CA 1.905 58.291 56.400 -0.024 0.000 0.810 324 E CB -0.573 29.133 29.700 0.009 0.000 0.742 324 E HN 0.889 nan 8.360 nan 0.000 0.466 325 D N -0.958 119.436 120.400 -0.010 0.000 3.058 325 D HA 0.144 4.784 4.640 -0.001 0.000 0.272 325 D C -0.508 175.788 176.300 -0.006 0.000 1.350 325 D CA -0.362 53.639 54.000 0.001 0.000 0.863 325 D CB -0.464 40.338 40.800 0.003 0.000 1.064 325 D HN -0.020 nan 8.370 nan 0.000 0.488 326 N N -0.537 118.152 118.700 -0.017 0.000 2.714 326 N HA -0.153 4.586 4.740 -0.001 0.000 0.250 326 N C -0.758 174.790 175.510 0.063 0.000 1.117 326 N CA 0.589 53.635 53.050 -0.006 0.000 0.719 326 N CB -1.282 37.204 38.487 -0.002 0.000 1.081 326 N HN 0.310 nan 8.380 nan 0.000 0.557 327 V N 0.634 120.562 119.914 0.023 0.000 2.406 327 V HA 0.558 4.677 4.120 -0.001 0.000 0.272 327 V C 0.907 177.022 176.094 0.035 0.000 1.043 327 V CA -0.767 61.561 62.300 0.048 0.000 0.915 327 V CB 1.502 33.328 31.823 0.005 0.000 0.988 327 V HN 0.352 nan 8.190 nan 0.000 0.466 328 A N 6.344 129.226 122.820 0.103 0.000 2.366 328 A HA 0.657 4.976 4.320 -0.001 0.000 0.272 328 A C 0.089 177.671 177.584 -0.003 0.000 1.135 328 A CA -0.359 51.665 52.037 -0.023 0.000 0.804 328 A CB 0.301 19.282 19.000 -0.032 0.000 1.064 328 A HN 0.838 nan 8.150 nan 0.000 0.499 329 K N 1.889 122.264 120.400 -0.041 0.000 2.468 329 K HA 0.498 4.817 4.320 -0.001 0.000 0.252 329 K C -1.162 175.427 176.600 -0.018 0.000 0.932 329 K CA -0.851 55.438 56.287 0.003 0.000 0.794 329 K CB 2.342 34.850 32.500 0.013 0.000 1.241 329 K HN 0.407 nan 8.250 nan 0.000 0.428 330 V N 2.150 122.073 119.914 0.015 0.000 2.811 330 V HA 0.146 4.266 4.120 -0.001 0.000 0.302 330 V C 0.529 176.564 176.094 -0.098 0.000 1.063 330 V CA 0.148 62.406 62.300 -0.070 0.000 1.088 330 V CB 1.037 32.828 31.823 -0.054 0.000 0.982 330 V HN 1.048 nan 8.190 nan 0.000 0.485 331 S N 1.706 117.208 115.700 -0.329 0.000 2.911 331 S HA 0.542 5.012 4.470 -0.001 0.000 0.319 331 S C -0.440 173.703 174.600 -0.762 0.000 1.154 331 S CA -0.381 57.533 58.200 -0.478 0.000 0.857 331 S CB 1.511 64.611 63.200 -0.167 0.000 1.279 331 S HN 0.804 nan 8.310 nan 0.000 0.593 332 D N -0.038 120.053 120.400 -0.515 0.000 3.082 332 D HA -0.148 4.492 4.640 -0.001 0.000 0.234 332 D C -0.841 175.114 176.300 -0.575 0.000 1.159 332 D CA 0.323 54.105 54.000 -0.364 0.000 0.875 332 D CB -1.305 39.373 40.800 -0.204 0.000 0.946 332 D HN 0.518 nan 8.370 nan 0.000 0.411 333 F N 0.048 119.892 119.950 -0.177 0.000 2.663 333 F HA 0.297 4.823 4.527 -0.001 0.000 0.299 333 F C 2.285 177.902 175.800 -0.305 0.000 1.143 333 F CA 0.065 57.873 58.000 -0.319 0.000 1.387 333 F CB 0.302 39.137 39.000 -0.275 0.000 1.019 333 F HN 0.300 nan 8.300 nan 0.000 0.523 334 G N 0.892 109.596 108.800 -0.160 0.000 2.491 334 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 334 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 334 G C 1.478 176.270 174.900 -0.179 0.000 1.180 334 G CA 0.675 45.689 45.100 -0.143 0.000 0.774 334 G HN 0.414 nan 8.290 nan 0.000 0.562 335 L N 1.352 122.420 121.223 -0.258 0.000 2.627 335 L HA 0.120 4.460 4.340 -0.001 0.000 0.233 335 L C 0.537 177.256 176.870 -0.252 0.000 1.144 335 L CA -0.202 54.485 54.840 -0.256 0.000 0.892 335 L CB -0.405 41.476 42.059 -0.296 0.000 1.039 335 L HN -0.004 nan 8.230 nan 0.000 0.442 336 T N 2.006 116.416 114.554 -0.240 0.000 2.769 336 T HA 0.283 4.633 4.350 -0.001 0.000 0.293 336 T C 0.104 174.771 174.700 -0.055 0.000 0.931 336 T CA 0.202 62.202 62.100 -0.166 0.000 1.139 336 T CB 0.478 69.252 68.868 -0.155 0.000 0.881 336 T HN 0.213 nan 8.240 nan 0.000 0.532 337 K N 2.393 122.820 120.400 0.046 0.000 2.509 337 K HA 0.412 4.732 4.320 -0.001 0.000 0.266 337 K C -0.487 176.246 176.600 0.223 0.000 0.987 337 K CA -1.070 55.298 56.287 0.135 0.000 0.868 337 K CB 2.071 34.595 32.500 0.040 0.000 1.421 337 K HN 0.413 nan 8.250 nan 0.000 0.444 338 E N 0.780 121.077 120.200 0.162 0.000 2.425 338 E HA 0.131 4.480 4.350 -0.001 0.000 0.258 338 E C -0.344 176.273 176.600 0.028 0.000 1.151 338 E CA -0.051 56.346 56.400 -0.004 0.000 0.958 338 E CB 0.378 30.004 29.700 -0.123 0.000 0.968 338 E HN 0.588 nan 8.360 nan 0.000 0.451 339 A N 2.759 125.584 122.820 0.008 0.000 2.500 339 A HA -0.084 4.235 4.320 -0.001 0.000 0.286 339 A C 0.326 177.945 177.584 0.059 0.000 1.170 339 A CA 0.390 52.460 52.037 0.055 0.000 0.951 339 A CB -1.059 17.958 19.000 0.029 0.000 0.965 339 A HN 0.530 nan 8.150 nan 0.000 0.551 348 L N 4.231 125.470 121.223 0.026 0.000 2.292 348 L HA 0.431 4.770 4.340 -0.001 0.000 0.284 348 L C -1.668 175.281 176.870 0.132 0.000 1.065 348 L CA -1.878 53.014 54.840 0.086 0.000 0.806 348 L CB 0.897 43.070 42.059 0.190 0.000 1.175 348 L HN 0.333 nan 8.230 nan 0.000 0.431 349 P HA 0.011 nan 4.420 nan 0.000 0.264 349 P C 1.056 178.559 177.300 0.337 0.000 1.236 349 P CA -0.122 63.137 63.100 0.266 0.000 0.811 349 P CB 1.066 32.910 31.700 0.241 0.000 0.840 350 V N 4.829 124.878 119.914 0.225 0.000 2.278 350 V HA -0.289 3.831 4.120 -0.001 0.000 0.251 350 V C 2.390 178.545 176.094 0.101 0.000 1.062 350 V CA 2.062 64.433 62.300 0.120 0.000 1.038 350 V CB -1.051 30.792 31.823 0.033 0.000 0.646 350 V HN 0.550 nan 8.190 nan 0.000 0.447 351 K N -1.661 118.829 120.400 0.150 0.000 2.442 351 K HA -0.133 4.187 4.320 -0.001 0.000 0.198 351 K C 1.716 178.282 176.600 -0.057 0.000 1.042 351 K CA 1.170 57.400 56.287 -0.095 0.000 0.958 351 K CB -0.083 32.222 32.500 -0.324 0.000 0.766 351 K HN 0.604 nan 8.250 nan 0.000 0.474 352 W N 0.627 122.060 121.300 0.222 0.000 2.975 352 W HA 0.118 4.778 4.660 -0.001 0.000 0.316 352 W C 0.029 176.759 176.519 0.352 0.000 1.131 352 W CA -0.167 57.366 57.345 0.314 0.000 1.624 352 W CB 0.542 30.160 29.460 0.264 0.000 1.038 352 W HN -0.199 nan 8.180 nan 0.000 0.571 353 T N 1.591 116.382 114.554 0.395 0.000 2.882 353 T HA 0.499 4.849 4.350 -0.001 0.000 0.287 353 T C 0.365 174.933 174.700 -0.221 0.000 0.992 353 T CA -0.310 61.910 62.100 0.199 0.000 1.076 353 T CB 2.062 71.039 68.868 0.183 0.000 0.961 353 T HN -0.028 nan 8.240 nan 0.000 0.490 354 A N 4.595 127.135 122.820 -0.466 0.000 2.445 354 A HA 0.382 4.702 4.320 -0.001 0.000 0.242 354 A C -1.228 175.914 177.584 -0.737 0.000 1.075 354 A CA -1.200 50.179 52.037 -1.096 0.000 0.777 354 A CB -0.189 18.412 19.000 -0.666 0.000 1.013 354 A HN 0.538 nan 8.150 nan 0.000 0.493 355 P HA -0.224 nan 4.420 nan 0.000 0.214 355 P C 0.883 177.994 177.300 -0.315 0.000 1.169 355 P CA 2.027 64.852 63.100 -0.458 0.000 0.908 355 P CB 0.059 31.507 31.700 -0.420 0.000 0.791 356 E N -0.049 119.969 120.200 -0.303 0.000 2.160 356 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 356 E C 2.026 178.491 176.600 -0.226 0.000 0.991 356 E CA 1.597 57.870 56.400 -0.212 0.000 0.810 356 E CB -1.530 28.065 29.700 -0.175 0.000 0.742 356 E HN 0.212 nan 8.360 nan 0.000 0.466 357 A N 1.111 123.731 122.820 -0.333 0.000 1.873 357 A HA -0.084 4.235 4.320 -0.001 0.000 0.215 357 A C 2.250 179.746 177.584 -0.146 0.000 1.186 357 A CA 1.227 53.054 52.037 -0.349 0.000 0.616 357 A CB -0.726 17.855 19.000 -0.698 0.000 0.823 357 A HN 0.237 nan 8.150 nan 0.000 0.442 358 L N -1.337 119.803 121.223 -0.139 0.000 2.131 358 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 358 L C 2.758 179.594 176.870 -0.056 0.000 1.092 358 L CA 1.714 56.515 54.840 -0.065 0.000 0.759 358 L CB -0.363 41.645 42.059 -0.084 0.000 0.903 358 L HN 0.461 nan 8.230 nan 0.000 0.435 359 R N 0.302 120.752 120.500 -0.084 0.000 2.064 359 R HA 0.026 4.365 4.340 -0.001 0.000 0.221 359 R C 0.591 176.865 176.300 -0.045 0.000 1.136 359 R CA 0.315 56.377 56.100 -0.063 0.000 0.980 359 R CB 0.251 30.505 30.300 -0.076 0.000 0.876 359 R HN 0.265 nan 8.270 nan 0.000 0.437 360 E N 0.683 120.850 120.200 -0.056 0.000 2.373 360 E HA -0.015 4.335 4.350 -0.001 0.000 0.263 360 E C 0.318 176.914 176.600 -0.006 0.000 1.073 360 E CA -0.046 56.333 56.400 -0.035 0.000 0.894 360 E CB 1.080 30.751 29.700 -0.050 0.000 1.008 360 E HN 0.293 nan 8.360 nan 0.000 0.420 361 K N 1.269 121.676 120.400 0.011 0.000 2.418 361 K HA 0.086 4.405 4.320 -0.001 0.000 0.195 361 K C 0.111 176.749 176.600 0.063 0.000 1.035 361 K CA 0.663 56.971 56.287 0.036 0.000 1.003 361 K CB 0.274 32.791 32.500 0.029 0.000 0.793 361 K HN 0.132 nan 8.250 nan 0.000 0.494 362 K N 0.899 121.332 120.400 0.054 0.000 2.164 362 K HA 0.314 4.634 4.320 -0.001 0.000 0.258 362 K C -1.391 175.279 176.600 0.117 0.000 0.951 362 K CA -0.779 55.562 56.287 0.091 0.000 0.844 362 K CB 1.409 33.945 32.500 0.060 0.000 1.099 362 K HN -0.090 nan 8.250 nan 0.000 0.435 363 F N 0.815 120.782 119.950 0.028 0.000 2.523 363 F HA 0.416 4.942 4.527 -0.001 0.000 0.329 363 F C -0.046 175.788 175.800 0.057 0.000 1.061 363 F CA -0.011 58.016 58.000 0.045 0.000 0.967 363 F CB 1.702 40.736 39.000 0.056 0.000 1.218 363 F HN 0.645 nan 8.300 nan 0.000 0.480 364 S N 0.597 116.491 115.700 0.323 0.000 2.625 364 S HA 0.263 4.732 4.470 -0.001 0.000 0.271 364 S C 0.068 174.872 174.600 0.340 0.000 1.161 364 S CA -0.429 57.934 58.200 0.271 0.000 0.820 364 S CB 1.379 64.644 63.200 0.108 0.000 1.137 364 S HN 0.576 nan 8.310 nan 0.000 0.470 365 T N 1.827 116.546 114.554 0.276 0.000 2.778 365 T HA -0.099 4.250 4.350 -0.001 0.000 0.269 365 T C 1.476 176.321 174.700 0.243 0.000 1.050 365 T CA 1.526 63.812 62.100 0.311 0.000 1.137 365 T CB -0.377 68.637 68.868 0.244 0.000 0.860 365 T HN 0.497 nan 8.240 nan 0.000 0.468 366 K N 1.348 121.832 120.400 0.139 0.000 2.209 366 K HA 0.055 4.374 4.320 -0.001 0.000 0.204 366 K C 2.518 179.207 176.600 0.149 0.000 1.048 366 K CA 0.831 57.175 56.287 0.094 0.000 0.940 366 K CB -0.449 32.087 32.500 0.059 0.000 0.729 366 K HN 0.366 nan 8.250 nan 0.000 0.451 367 S N 1.407 117.163 115.700 0.093 0.000 2.414 367 S HA -0.076 4.394 4.470 -0.001 0.000 0.227 367 S C 1.414 176.254 174.600 0.399 0.000 1.022 367 S CA 0.802 59.010 58.200 0.014 0.000 0.958 367 S CB -0.083 62.619 63.200 -0.830 0.000 0.797 367 S HN 0.234 nan 8.310 nan 0.000 0.493 368 D N 1.616 122.354 120.400 0.564 0.000 2.117 368 D HA -0.054 4.586 4.640 -0.001 0.000 0.197 368 D C 2.058 178.724 176.300 0.610 0.000 0.987 368 D CA 0.763 55.158 54.000 0.658 0.000 0.829 368 D CB -0.389 40.818 40.800 0.679 0.000 0.961 368 D HN 0.164 nan 8.370 nan 0.000 0.460 369 V N 1.022 121.135 119.914 0.331 0.000 2.332 369 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 369 V C 2.202 178.484 176.094 0.314 0.000 1.055 369 V CA 1.387 63.718 62.300 0.052 0.000 1.038 369 V CB -0.456 31.208 31.823 -0.265 0.000 0.651 369 V HN 0.406 nan 8.190 nan 0.000 0.450 370 W N 1.219 122.646 121.300 0.212 0.000 2.335 370 W HA -0.226 4.433 4.660 -0.000 0.000 0.311 370 W C 2.538 179.299 176.519 0.402 0.000 1.213 370 W CA 2.271 59.793 57.345 0.295 0.000 1.274 370 W CB -0.628 28.968 29.460 0.228 0.000 1.148 370 W HN 0.368 nan 8.180 nan 0.000 0.498 371 S N 0.739 116.884 115.700 0.741 0.000 2.382 371 S HA -0.241 4.229 4.470 -0.001 0.000 0.228 371 S C 1.560 176.496 174.600 0.560 0.000 1.027 371 S CA 1.558 60.169 58.200 0.685 0.000 0.991 371 S CB -1.132 62.452 63.200 0.641 0.000 0.823 371 S HN 0.317 nan 8.310 nan 0.000 0.469 372 F N 2.845 123.024 119.950 0.382 0.000 2.126 372 F HA -0.032 4.495 4.527 -0.001 0.000 0.299 372 F C 2.319 178.236 175.800 0.195 0.000 1.096 372 F CA 1.171 59.355 58.000 0.307 0.000 1.255 372 F CB -1.089 38.135 39.000 0.373 0.000 0.997 372 F HN 0.211 nan 8.300 nan 0.000 0.479 373 G N 1.222 110.087 108.800 0.108 0.000 2.476 373 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 373 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 373 G C 1.687 176.668 174.900 0.135 0.000 1.164 373 G CA 1.184 46.149 45.100 -0.225 0.000 0.768 373 G HN 0.358 nan 8.290 nan 0.000 0.560 374 I N 0.804 121.624 120.570 0.417 0.000 2.179 374 I HA -0.107 4.063 4.170 -0.001 0.000 0.242 374 I C 2.719 179.049 176.117 0.355 0.000 1.088 374 I CA 0.824 62.348 61.300 0.373 0.000 1.357 374 I CB -1.227 36.908 38.000 0.225 0.000 1.051 374 I HN 0.205 nan 8.210 nan 0.000 0.409 375 L N 0.369 121.781 121.223 0.314 0.000 2.042 375 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 375 L C 2.621 179.553 176.870 0.103 0.000 1.076 375 L CA 1.417 56.408 54.840 0.252 0.000 0.749 375 L CB -0.204 41.958 42.059 0.172 0.000 0.893 375 L HN 0.129 nan 8.230 nan 0.000 0.432 376 L N -1.376 119.783 121.223 -0.107 0.000 2.012 376 L HA -0.296 4.044 4.340 -0.001 0.000 0.210 376 L C 2.378 179.339 176.870 0.150 0.000 1.073 376 L CA 2.081 56.868 54.840 -0.088 0.000 0.748 376 L CB -0.627 41.244 42.059 -0.313 0.000 0.891 376 L HN 0.541 nan 8.230 nan 0.000 0.431 377 W N 1.205 122.532 121.300 0.044 0.000 2.338 377 W HA -0.240 4.420 4.660 -0.000 0.000 0.304 377 W C 2.428 179.020 176.519 0.122 0.000 1.212 377 W CA 1.919 59.341 57.345 0.128 0.000 1.264 377 W CB -0.020 29.559 29.460 0.198 0.000 1.142 377 W HN 0.132 nan 8.180 nan 0.000 0.512 378 E N -0.024 120.405 120.200 0.380 0.000 2.051 378 E HA -0.255 4.094 4.350 -0.001 0.000 0.192 378 E C 2.143 178.735 176.600 -0.014 0.000 0.991 378 E CA 1.808 58.348 56.400 0.234 0.000 0.799 378 E CB -0.542 29.367 29.700 0.348 0.000 0.748 378 E HN 0.372 nan 8.360 nan 0.000 0.449 379 I N 0.310 120.876 120.570 -0.007 0.000 2.099 379 I HA -0.291 3.878 4.170 -0.001 0.000 0.239 379 I C 1.915 177.780 176.117 -0.421 0.000 1.066 379 I CA 1.382 62.582 61.300 -0.166 0.000 1.324 379 I CB -0.343 37.609 38.000 -0.078 0.000 1.037 379 I HN 0.118 nan 8.210 nan 0.000 0.401 380 Y N 0.323 120.431 120.300 -0.319 0.000 2.632 380 Y HA -0.047 4.503 4.550 -0.001 0.000 0.301 380 Y C 2.324 178.027 175.900 -0.328 0.000 1.172 380 Y CA 0.433 58.325 58.100 -0.346 0.000 1.328 380 Y CB -0.280 38.055 38.460 -0.209 0.000 1.016 380 Y HN 0.071 nan 8.280 nan 0.000 0.529 381 S N -1.350 114.156 115.700 -0.324 0.000 2.539 381 S HA 0.127 4.596 4.470 -0.001 0.000 0.221 381 S C -0.112 174.528 174.600 0.067 0.000 0.987 381 S CA -0.312 57.708 58.200 -0.301 0.000 0.929 381 S CB -0.228 62.422 63.200 -0.917 0.000 0.832 381 S HN 0.449 nan 8.310 nan 0.000 0.492 382 F N 1.044 120.904 119.950 -0.149 0.000 3.071 382 F HA -0.210 4.316 4.527 -0.001 0.000 0.295 382 F C 1.301 177.081 175.800 -0.033 0.000 0.919 382 F CA 0.616 58.569 58.000 -0.079 0.000 1.050 382 F CB -1.941 37.011 39.000 -0.079 0.000 1.040 382 F HN 0.340 nan 8.300 nan 0.000 0.692 383 G N -0.762 108.082 108.800 0.074 0.000 2.217 383 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.246 383 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.246 383 G C 0.548 175.549 174.900 0.167 0.000 0.990 383 G CA 0.002 45.175 45.100 0.122 0.000 0.627 383 G HN 0.682 nan 8.290 nan 0.000 0.522 384 R N 0.501 121.082 120.500 0.135 0.000 2.697 384 R HA 0.328 4.668 4.340 -0.001 0.000 0.265 384 R C 0.543 177.069 176.300 0.377 0.000 1.009 384 R CA 0.236 56.454 56.100 0.197 0.000 1.099 384 R CB 0.267 30.635 30.300 0.114 0.000 0.965 384 R HN 0.119 nan 8.270 nan 0.000 0.428 385 V N 6.794 126.923 119.914 0.357 0.000 2.583 385 V HA 0.159 4.279 4.120 -0.001 0.000 0.287 385 V C -1.858 174.395 176.094 0.265 0.000 1.051 385 V CA -1.538 60.964 62.300 0.335 0.000 1.010 385 V CB 1.154 33.122 31.823 0.242 0.000 0.988 385 V HN 0.845 nan 8.190 nan 0.000 0.478 386 P HA 0.001 nan 4.420 nan 0.000 0.267 386 P C -0.707 176.422 177.300 -0.284 0.000 1.201 386 P CA 0.185 62.977 63.100 -0.513 0.000 0.775 386 P CB -0.057 31.266 31.700 -0.628 0.000 0.854 387 Y N -0.711 119.247 120.300 -0.571 0.000 2.980 387 Y HA -0.200 4.350 4.550 -0.001 0.000 0.199 387 Y C -1.246 174.567 175.900 -0.144 0.000 1.319 387 Y CA -0.364 57.561 58.100 -0.292 0.000 0.877 387 Y CB -2.604 35.709 38.460 -0.244 0.000 1.259 387 Y HN 0.523 nan 8.280 nan 0.000 0.437 388 P HA -0.177 nan 4.420 nan 0.000 0.214 388 P C 0.398 177.739 177.300 0.068 0.000 1.163 388 P CA 1.922 65.079 63.100 0.094 0.000 0.889 388 P CB 0.214 32.013 31.700 0.165 0.000 0.790 389 R N -0.241 120.292 120.500 0.055 0.000 3.559 389 R HA 0.484 4.823 4.340 -0.001 0.000 0.273 389 R C -0.352 175.936 176.300 -0.019 0.000 1.423 389 R CA -0.073 56.043 56.100 0.026 0.000 1.581 389 R CB -0.091 30.230 30.300 0.036 0.000 1.338 389 R HN 0.243 nan 8.270 nan 0.000 0.667 390 I N 0.704 121.256 120.570 -0.030 0.000 2.787 390 I HA 0.279 4.449 4.170 -0.001 0.000 0.294 390 I C -2.586 173.489 176.117 -0.069 0.000 1.365 390 I CA -2.380 58.868 61.300 -0.086 0.000 1.029 390 I CB 3.204 41.111 38.000 -0.155 0.000 1.313 390 I HN 0.060 nan 8.210 nan 0.000 0.431 391 P HA 0.184 nan 4.420 nan 0.000 0.280 391 P C 0.491 177.737 177.300 -0.090 0.000 1.244 391 P CA -0.532 62.529 63.100 -0.065 0.000 0.784 391 P CB 0.867 32.532 31.700 -0.058 0.000 0.913 392 L N 3.177 124.358 121.223 -0.070 0.000 2.456 392 L HA -0.187 4.152 4.340 -0.001 0.000 0.225 392 L C 1.098 177.909 176.870 -0.099 0.000 1.142 392 L CA 1.900 56.688 54.840 -0.087 0.000 0.796 392 L CB -0.669 41.367 42.059 -0.037 0.000 0.920 392 L HN 0.299 nan 8.230 nan 0.000 0.446 393 K N -1.294 119.055 120.400 -0.085 0.000 2.374 393 K HA 0.114 4.433 4.320 -0.001 0.000 0.196 393 K C 0.467 177.008 176.600 -0.098 0.000 1.023 393 K CA 0.482 56.721 56.287 -0.079 0.000 1.103 393 K CB 0.297 32.765 32.500 -0.054 0.000 0.848 393 K HN 0.296 nan 8.250 nan 0.000 0.528 394 D N -0.363 119.959 120.400 -0.130 0.000 2.455 394 D HA -0.020 4.620 4.640 -0.001 0.000 0.228 394 D C 1.633 177.814 176.300 -0.198 0.000 1.070 394 D CA 0.065 53.977 54.000 -0.147 0.000 0.881 394 D CB 0.252 40.961 40.800 -0.152 0.000 1.087 394 D HN -0.198 nan 8.370 nan 0.000 0.498 395 V N 1.280 121.034 119.914 -0.266 0.000 2.232 395 V HA -0.305 3.814 4.120 -0.001 0.000 0.251 395 V C 2.488 178.410 176.094 -0.287 0.000 1.048 395 V CA 2.198 64.253 62.300 -0.408 0.000 1.029 395 V CB -1.069 30.401 31.823 -0.589 0.000 0.658 395 V HN 0.193 nan 8.190 nan 0.000 0.464 396 V N 2.585 122.355 119.914 -0.239 0.000 2.282 396 V HA -0.172 3.947 4.120 -0.001 0.000 0.249 396 V C 0.541 176.568 176.094 -0.111 0.000 1.057 396 V CA 3.027 65.225 62.300 -0.170 0.000 1.032 396 V CB -1.510 30.224 31.823 -0.150 0.000 0.645 396 V HN 0.603 nan 8.190 nan 0.000 0.447 397 P HA -0.149 nan 4.420 nan 0.000 0.217 397 P C 1.572 178.844 177.300 -0.047 0.000 1.151 397 P CA 1.409 64.468 63.100 -0.067 0.000 0.828 397 P CB -0.303 31.357 31.700 -0.067 0.000 0.788 398 R N -0.012 120.445 120.500 -0.071 0.000 2.070 398 R HA -0.040 4.300 4.340 -0.001 0.000 0.233 398 R C 2.475 178.829 176.300 0.090 0.000 1.137 398 R CA 0.835 56.912 56.100 -0.037 0.000 0.945 398 R CB -1.744 28.444 30.300 -0.188 0.000 0.845 398 R HN 0.119 nan 8.270 nan 0.000 0.430 399 V N 1.977 121.952 119.914 0.101 0.000 2.252 399 V HA -0.258 3.862 4.120 -0.001 0.000 0.249 399 V C 2.191 178.363 176.094 0.130 0.000 1.056 399 V CA 1.948 64.360 62.300 0.187 0.000 1.022 399 V CB -0.450 31.451 31.823 0.130 0.000 0.641 399 V HN 0.417 nan 8.190 nan 0.000 0.445 400 E N -0.533 119.694 120.200 0.044 0.000 2.338 400 E HA -0.179 4.171 4.350 -0.001 0.000 0.197 400 E C 1.641 178.269 176.600 0.048 0.000 1.007 400 E CA 0.587 57.003 56.400 0.027 0.000 0.849 400 E CB -0.099 29.588 29.700 -0.022 0.000 0.774 400 E HN 0.541 nan 8.360 nan 0.000 0.506 401 K N -0.264 120.171 120.400 0.059 0.000 2.520 401 K HA 0.085 4.405 4.320 -0.001 0.000 0.205 401 K C 0.690 177.347 176.600 0.095 0.000 1.035 401 K CA 0.327 56.651 56.287 0.061 0.000 1.188 401 K CB 0.666 33.192 32.500 0.044 0.000 0.894 401 K HN 0.202 nan 8.250 nan 0.000 0.497 402 G N 1.155 110.025 108.800 0.117 0.000 2.179 402 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.260 402 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.260 402 G C -0.048 174.933 174.900 0.137 0.000 0.977 402 G CA 0.100 45.275 45.100 0.125 0.000 0.641 402 G HN 0.470 nan 8.290 nan 0.000 0.533 403 Y N 1.811 122.138 120.300 0.045 0.000 2.578 403 Y HA 0.487 5.037 4.550 -0.001 0.000 0.339 403 Y C 0.545 176.445 175.900 -0.000 0.000 1.231 403 Y CA 0.459 58.577 58.100 0.028 0.000 1.461 403 Y CB 0.553 39.028 38.460 0.026 0.000 1.323 403 Y HN 0.230 nan 8.280 nan 0.000 0.590 404 K N 6.628 126.419 120.400 -1.014 0.000 2.550 404 K HA 0.282 4.602 4.320 -0.001 0.000 0.252 404 K C -1.030 174.910 176.600 -1.099 0.000 0.943 404 K CA -0.807 54.973 56.287 -0.845 0.000 0.806 404 K CB 2.036 34.371 32.500 -0.275 0.000 1.289 404 K HN 0.695 nan 8.250 nan 0.000 0.435 405 M N 1.589 120.564 119.600 -1.042 0.000 2.245 405 M HA 0.012 4.492 4.480 -0.001 0.000 0.312 405 M C 0.053 176.306 176.300 -0.078 0.000 1.070 405 M CA 0.560 55.472 55.300 -0.648 0.000 1.162 405 M CB 0.207 32.208 32.600 -0.998 0.000 1.448 405 M HN 0.436 nan 8.290 nan 0.000 0.446 406 D N 1.156 121.591 120.400 0.058 0.000 2.313 406 D HA 0.350 4.989 4.640 -0.001 0.000 0.247 406 D C -0.287 176.078 176.300 0.108 0.000 1.094 406 D CA -0.051 54.002 54.000 0.090 0.000 0.925 406 D CB 0.926 41.753 40.800 0.045 0.000 1.188 406 D HN 0.667 nan 8.370 nan 0.000 0.430 407 A N 2.884 125.379 122.820 -0.541 0.000 2.567 407 A HA 0.245 4.564 4.320 -0.001 0.000 0.240 407 A C -1.956 175.514 177.584 -0.189 0.000 1.053 407 A CA -0.579 51.023 52.037 -0.725 0.000 0.755 407 A CB -0.492 17.718 19.000 -1.316 0.000 0.978 407 A HN 0.323 nan 8.150 nan 0.000 0.507 408 P HA 0.082 nan 4.420 nan 0.000 0.272 408 P C -0.523 176.731 177.300 -0.077 0.000 1.248 408 P CA -0.181 62.831 63.100 -0.147 0.000 0.799 408 P CB 0.360 31.879 31.700 -0.301 0.000 0.997 409 D N -0.184 120.192 120.400 -0.041 0.000 2.417 409 D HA 0.306 4.945 4.640 -0.001 0.000 0.250 409 D C 1.375 177.686 176.300 0.018 0.000 1.166 409 D CA 1.463 55.452 54.000 -0.018 0.000 0.881 409 D CB -0.311 40.478 40.800 -0.018 0.000 1.164 409 D HN 0.617 nan 8.370 nan 0.000 0.467 410 G N 2.314 111.119 108.800 0.008 0.000 2.168 410 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.257 410 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.257 410 G C 0.628 175.574 174.900 0.076 0.000 0.997 410 G CA 0.237 45.359 45.100 0.036 0.000 0.708 410 G HN 0.711 nan 8.290 nan 0.000 0.520 411 C N 1.454 120.781 119.300 0.045 0.000 2.593 411 C HA 0.589 5.048 4.460 -0.001 0.000 0.409 411 C C -1.182 173.807 174.990 -0.001 0.000 1.304 411 C CA -1.693 57.354 59.018 0.049 0.000 2.007 411 C CB 0.082 27.790 27.740 -0.055 0.000 2.614 411 C HN 0.397 nan 8.230 nan 0.000 0.585 412 P HA 0.206 nan 4.420 nan 0.000 0.267 412 P C -2.033 175.257 177.300 -0.017 0.000 1.205 412 P CA -0.720 62.386 63.100 0.010 0.000 0.765 412 P CB 0.417 32.148 31.700 0.052 0.000 0.828 413 P HA -0.257 nan 4.420 nan 0.000 0.216 413 P C 1.216 178.538 177.300 0.036 0.000 1.153 413 P CA 1.861 64.985 63.100 0.040 0.000 0.858 413 P CB -0.165 31.555 31.700 0.032 0.000 0.789 414 A N -0.869 121.954 122.820 0.006 0.000 1.933 414 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 414 A C 2.302 179.846 177.584 -0.067 0.000 1.175 414 A CA 1.699 53.727 52.037 -0.014 0.000 0.628 414 A CB -1.640 17.363 19.000 0.007 0.000 0.814 414 A HN 0.041 nan 8.150 nan 0.000 0.444 415 V N -1.541 118.305 119.914 -0.113 0.000 2.358 415 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 415 V C 2.348 178.301 176.094 -0.235 0.000 1.047 415 V CA 1.967 64.115 62.300 -0.253 0.000 1.035 415 V CB -0.991 30.495 31.823 -0.562 0.000 0.658 415 V HN 0.708 nan 8.190 nan 0.000 0.452 416 Y N 1.672 121.800 120.300 -0.288 0.000 2.274 416 Y HA -0.207 4.342 4.550 -0.001 0.000 0.290 416 Y C 2.211 177.946 175.900 -0.275 0.000 1.145 416 Y CA 1.602 59.548 58.100 -0.257 0.000 1.203 416 Y CB -0.371 37.999 38.460 -0.150 0.000 0.984 416 Y HN 0.371 nan 8.280 nan 0.000 0.533 417 D N -0.933 119.320 120.400 -0.245 0.000 2.269 417 D HA -0.123 4.516 4.640 -0.001 0.000 0.208 417 D C 2.362 178.443 176.300 -0.365 0.000 0.963 417 D CA 1.086 54.896 54.000 -0.316 0.000 0.864 417 D CB -0.177 40.536 40.800 -0.145 0.000 0.936 417 D HN 0.317 nan 8.370 nan 0.000 0.505 418 V N 0.904 120.627 119.914 -0.318 0.000 2.323 418 V HA -0.215 3.905 4.120 -0.001 0.000 0.244 418 V C 2.522 178.311 176.094 -0.509 0.000 1.041 418 V CA 1.181 63.306 62.300 -0.291 0.000 1.025 418 V CB -0.367 31.358 31.823 -0.163 0.000 0.656 418 V HN 0.144 nan 8.190 nan 0.000 0.451 419 M N -0.374 118.815 119.600 -0.686 0.000 2.115 419 M HA -0.278 4.202 4.480 -0.001 0.000 0.258 419 M C 2.342 177.657 176.300 -1.642 0.000 1.071 419 M CA 2.165 56.735 55.300 -1.216 0.000 1.100 419 M CB -0.632 31.231 32.600 -1.228 0.000 1.292 419 M HN 0.171 nan 8.290 nan 0.000 0.415 420 K N -0.115 119.501 120.400 -1.307 0.000 2.074 420 K HA -0.223 4.097 4.320 -0.001 0.000 0.209 420 K C 1.721 177.812 176.600 -0.847 0.000 1.048 420 K CA 1.723 57.442 56.287 -0.947 0.000 0.926 420 K CB -0.500 31.566 32.500 -0.724 0.000 0.713 420 K HN 0.253 nan 8.250 nan 0.000 0.444 421 N N 0.669 118.940 118.700 -0.715 0.000 2.289 421 N HA -0.124 4.615 4.740 -0.001 0.000 0.184 421 N C 1.312 176.502 175.510 -0.534 0.000 1.016 421 N CA 0.994 53.682 53.050 -0.602 0.000 0.872 421 N CB -0.138 38.180 38.487 -0.281 0.000 0.973 421 N HN 0.163 nan 8.380 nan 0.000 0.433 422 C N -0.856 118.071 119.300 -0.622 0.000 2.468 422 C HA 0.093 4.552 4.460 -0.001 0.000 0.277 422 C C 1.238 175.977 174.990 -0.418 0.000 1.400 422 C CA -0.314 58.430 59.018 -0.456 0.000 1.770 422 C CB -1.164 26.274 27.740 -0.503 0.000 1.905 422 C HN 0.572 nan 8.230 nan 0.000 0.519 423 W N 0.771 121.656 121.300 -0.691 0.000 3.400 423 W HA 0.262 4.921 4.660 -0.001 0.000 0.347 423 W C 0.758 177.094 176.519 -0.306 0.000 1.218 423 W CA -0.671 56.100 57.345 -0.957 0.000 1.837 423 W CB -1.576 27.307 29.460 -0.961 0.000 1.067 423 W HN 0.433 nan 8.180 nan 0.000 0.701 424 H N 0.882 120.028 119.070 0.127 0.000 2.897 424 H HA 0.017 4.572 4.556 -0.001 0.000 0.347 424 H C 1.523 177.050 175.328 0.331 0.000 1.068 424 H CA 0.574 56.724 56.048 0.170 0.000 1.426 424 H CB 1.373 31.186 29.762 0.084 0.000 1.410 424 H HN -0.043 nan 8.280 nan 0.000 0.597 425 L N 1.039 122.496 121.223 0.391 0.000 2.217 425 L HA -0.101 4.239 4.340 -0.001 0.000 0.211 425 L C 0.674 177.654 176.870 0.183 0.000 1.107 425 L CA 0.882 55.896 54.840 0.289 0.000 0.783 425 L CB -0.086 42.081 42.059 0.179 0.000 0.919 425 L HN 0.514 nan 8.230 nan 0.000 0.442 426 D N 0.224 120.717 120.400 0.155 0.000 2.468 426 D HA 0.261 4.901 4.640 -0.001 0.000 0.218 426 D C 1.161 177.520 176.300 0.099 0.000 1.155 426 D CA 0.334 54.383 54.000 0.081 0.000 0.924 426 D CB 1.274 42.089 40.800 0.026 0.000 1.029 426 D HN 0.141 nan 8.370 nan 0.000 0.515 427 A N 4.164 127.042 122.820 0.097 0.000 1.944 427 A HA -0.305 4.015 4.320 -0.001 0.000 0.222 427 A C 2.225 179.850 177.584 0.067 0.000 1.237 427 A CA 2.412 54.507 52.037 0.096 0.000 0.668 427 A CB -1.075 17.948 19.000 0.039 0.000 0.830 427 A HN 0.698 nan 8.150 nan 0.000 0.471 428 A N -1.992 120.847 122.820 0.032 0.000 2.076 428 A HA -0.050 4.269 4.320 -0.001 0.000 0.220 428 A C 2.138 179.725 177.584 0.005 0.000 1.160 428 A CA 2.176 54.220 52.037 0.013 0.000 0.653 428 A CB -1.010 17.989 19.000 -0.000 0.000 0.801 428 A HN 0.491 nan 8.150 nan 0.000 0.455 429 T N -0.163 114.394 114.554 0.005 0.000 3.085 429 T HA 0.056 4.405 4.350 -0.001 0.000 0.263 429 T C 0.941 175.667 174.700 0.044 0.000 1.127 429 T CA 0.119 62.200 62.100 -0.032 0.000 1.103 429 T CB -0.144 68.636 68.868 -0.148 0.000 0.921 429 T HN 0.464 nan 8.240 nan 0.000 0.510 430 R N 2.295 122.851 120.500 0.093 0.000 2.643 430 R HA 0.189 4.529 4.340 -0.001 0.000 0.270 430 R C -2.317 173.983 176.300 0.001 0.000 1.061 430 R CA -1.476 54.681 56.100 0.096 0.000 1.107 430 R CB 0.047 30.402 30.300 0.091 0.000 0.999 430 R HN 0.178 nan 8.270 nan 0.000 0.460 431 P HA -0.014 nan 4.420 nan 0.000 0.272 431 P C -0.341 176.852 177.300 -0.179 0.000 1.240 431 P CA -0.190 62.853 63.100 -0.096 0.000 0.791 431 P CB 0.703 32.342 31.700 -0.103 0.000 0.978 432 T N 0.851 115.318 114.554 -0.145 0.000 2.849 432 T HA 0.197 4.547 4.350 -0.001 0.000 0.284 432 T C 1.105 175.676 174.700 -0.216 0.000 1.004 432 T CA -0.152 61.860 62.100 -0.146 0.000 1.021 432 T CB -0.169 68.670 68.868 -0.049 0.000 1.013 432 T HN 0.192 nan 8.240 nan 0.000 0.527 433 F N 0.860 120.771 119.950 -0.065 0.000 2.234 433 F HA 0.042 4.568 4.527 -0.001 0.000 0.299 433 F C 2.092 177.829 175.800 -0.104 0.000 1.087 433 F CA 0.611 58.531 58.000 -0.134 0.000 1.340 433 F CB -0.067 38.848 39.000 -0.142 0.000 1.031 433 F HN 0.427 nan 8.300 nan 0.000 0.500 434 L N -0.086 121.195 121.223 0.097 0.000 2.046 434 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 434 L C 2.234 179.117 176.870 0.021 0.000 1.077 434 L CA 1.575 56.448 54.840 0.055 0.000 0.747 434 L CB -0.373 41.711 42.059 0.042 0.000 0.896 434 L HN 0.156 nan 8.230 nan 0.000 0.432 435 Q N -0.447 119.348 119.800 -0.009 0.000 2.224 435 Q HA -0.166 4.173 4.340 -0.001 0.000 0.203 435 Q C 2.273 178.260 176.000 -0.022 0.000 0.970 435 Q CA 1.333 57.123 55.803 -0.022 0.000 0.865 435 Q CB -0.062 28.651 28.738 -0.041 0.000 0.922 435 Q HN 0.569 nan 8.270 nan 0.000 0.445 436 L N 0.102 121.301 121.223 -0.041 0.000 2.056 436 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 436 L C 2.663 179.552 176.870 0.031 0.000 1.078 436 L CA 1.077 55.903 54.840 -0.022 0.000 0.749 436 L CB -0.321 41.675 42.059 -0.105 0.000 0.901 436 L HN 0.183 nan 8.230 nan 0.000 0.433 437 R N 0.165 120.685 120.500 0.034 0.000 2.073 437 R HA -0.180 4.159 4.340 -0.001 0.000 0.234 437 R C 2.157 178.491 176.300 0.056 0.000 1.134 437 R CA 1.512 57.644 56.100 0.054 0.000 0.952 437 R CB -0.101 30.230 30.300 0.053 0.000 0.850 437 R HN 0.308 nan 8.270 nan 0.000 0.433 438 E N 0.404 120.631 120.200 0.045 0.000 2.097 438 E HA -0.278 4.072 4.350 -0.001 0.000 0.196 438 E C 1.962 178.607 176.600 0.074 0.000 1.000 438 E CA 1.499 57.928 56.400 0.049 0.000 0.804 438 E CB -0.163 29.552 29.700 0.025 0.000 0.740 438 E HN 0.378 nan 8.360 nan 0.000 0.454 439 Q N 0.754 120.589 119.800 0.060 0.000 2.172 439 Q HA -0.033 4.306 4.340 -0.001 0.000 0.200 439 Q C 2.183 178.247 176.000 0.107 0.000 0.964 439 Q CA 0.829 56.684 55.803 0.087 0.000 0.855 439 Q CB -0.166 28.594 28.738 0.037 0.000 0.918 439 Q HN 0.255 nan 8.270 nan 0.000 0.444 440 L N -0.122 121.150 121.223 0.081 0.000 2.141 440 L HA -0.109 4.231 4.340 -0.001 0.000 0.209 440 L C 2.191 179.082 176.870 0.034 0.000 1.094 440 L CA 1.274 56.151 54.840 0.062 0.000 0.763 440 L CB -0.271 41.848 42.059 0.100 0.000 0.908 440 L HN 0.295 nan 8.230 nan 0.000 0.437 441 E N -0.984 119.253 120.200 0.061 0.000 2.152 441 E HA -0.241 4.109 4.350 -0.001 0.000 0.192 441 E C 1.989 178.639 176.600 0.083 0.000 0.983 441 E CA 0.768 57.197 56.400 0.048 0.000 0.818 441 E CB 0.042 29.777 29.700 0.058 0.000 0.758 441 E HN 0.434 nan 8.360 nan 0.000 0.467 442 H N 0.524 119.621 119.070 0.045 0.000 2.389 442 H HA -0.025 4.530 4.556 -0.001 0.000 0.299 442 H C 1.773 177.191 175.328 0.150 0.000 1.081 442 H CA 1.394 57.510 56.048 0.113 0.000 1.345 442 H CB 0.003 29.817 29.762 0.087 0.000 1.393 442 H HN 0.094 nan 8.280 nan 0.000 0.520 443 I N -0.221 120.357 120.570 0.013 0.000 2.202 443 I HA -0.220 3.950 4.170 -0.001 0.000 0.242 443 I C 2.772 178.831 176.117 -0.098 0.000 1.091 443 I CA 1.352 62.619 61.300 -0.056 0.000 1.368 443 I CB -0.314 37.665 38.000 -0.036 0.000 1.058 443 I HN 0.234 nan 8.210 nan 0.000 0.410 444 R N 0.629 121.030 120.500 -0.165 0.000 2.073 444 R HA -0.165 4.175 4.340 -0.001 0.000 0.234 444 R C 2.245 178.494 176.300 -0.086 0.000 1.134 444 R CA 2.072 58.038 56.100 -0.224 0.000 0.952 444 R CB -0.352 29.834 30.300 -0.191 0.000 0.850 444 R HN 0.199 nan 8.270 nan 0.000 0.433 445 T N 0.110 114.599 114.554 -0.110 0.000 2.803 445 T HA -0.125 4.224 4.350 -0.001 0.000 0.269 445 T C 0.935 175.410 174.700 -0.374 0.000 1.052 445 T CA 1.222 63.196 62.100 -0.211 0.000 1.136 445 T CB -0.189 68.544 68.868 -0.226 0.000 0.864 445 T HN 0.436 nan 8.240 nan 0.000 0.467 446 H N 0.416 119.416 119.070 -0.117 0.000 2.594 446 H HA 0.230 4.785 4.556 -0.001 0.000 0.279 446 H C 0.322 175.640 175.328 -0.018 0.000 1.042 446 H CA 0.063 56.054 56.048 -0.095 0.000 1.177 446 H CB 0.314 29.959 29.762 -0.196 0.000 1.524 446 H HN 0.519 nan 8.280 nan 0.000 0.537 447 E N 0.868 121.138 120.200 0.116 0.000 2.440 447 E HA -0.209 4.141 4.350 -0.001 0.000 0.246 447 E C 0.576 177.319 176.600 0.238 0.000 1.165 447 E CA 0.046 56.588 56.400 0.236 0.000 0.726 447 E CB -1.616 28.148 29.700 0.106 0.000 1.271 447 E HN 0.493 nan 8.360 nan 0.000 0.397 448 L N 0.469 121.818 121.223 0.210 0.000 2.622 448 L HA -0.096 4.244 4.340 -0.001 0.000 0.233 448 L C 2.183 179.169 176.870 0.193 0.000 1.156 448 L CA 0.828 55.749 54.840 0.136 0.000 0.866 448 L CB -0.590 41.504 42.059 0.058 0.000 0.980 448 L HN 0.383 nan 8.230 nan 0.000 0.448 449 H N -1.888 117.200 119.070 0.031 0.000 2.705 449 H HA 0.332 4.887 4.556 -0.001 0.000 0.269 449 H C 0.620 175.985 175.328 0.060 0.000 0.998 449 H CA -0.400 55.683 56.048 0.058 0.000 1.193 449 H CB -0.071 29.745 29.762 0.090 0.000 1.485 449 H HN 0.214 nan 8.280 nan 0.000 0.521 450 L N 0.000 121.074 121.223 -0.249 0.000 2.949 450 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 450 L CA 0.000 54.687 54.840 -0.256 0.000 0.813 450 L CB 0.000 41.863 42.059 -0.327 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502