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 3m8k_1_A DATA FIRST_RESID 2 DATA SEQUENCE LLNSNELEHI HSTNHSVNDI SIRWGVIGAG QKGNKEADLF AGYKFSNGTT DATA SEQUENCE CYPTLAVNFA ESDXXHLQNI IKEDRIHFXX XXXXXXXXXV VTDLFDPETN DATA SEQUENCE PNANGYLDKL AQELGRKFTN EEGEVIVDQF LICLGAGGGV GTGWGSLVLQ DATA SEQUENCE LIREQFFPCP VSXLISLPSG DPDEINNALV LLSEIDEFXR EQDRLFGNSD DATA SEQUENCE IKPLANVIVN DNTQXQRIIE SQKGTKDLKN RYVNWKEVAN DNVVSTLHEI DATA SEQUENCE NIIPENYGSD NVTYDPSDLI KLLSIPGRFL TIGKARIAKF DLHSLENSIK DATA SEQUENCE RSLDEGFFSA EHQFETATXY GGFVLRPSNA DFFKDVNTEN RIRNTLGEYK DATA SEQUENCE RLDEIAGKFG DPIWDNEYAV CYTIFAGXTX PKRYISLARE GKELAEKQEQ DATA SEQUENCE LRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.961 176.870 0.152 0.000 1.165 2 L CA 0.000 54.841 54.840 0.001 0.000 0.813 2 L CB 0.000 41.936 42.059 -0.205 0.000 0.961 3 L N 4.883 126.184 121.223 0.131 0.000 2.709 3 L HA 0.414 4.753 4.340 -0.001 0.000 0.236 3 L C 1.021 178.005 176.870 0.190 0.000 1.266 3 L CA -0.482 54.475 54.840 0.194 0.000 0.987 3 L CB 0.576 42.724 42.059 0.149 0.000 1.306 3 L HN 0.632 nan 8.230 nan 0.000 0.467 4 N N 0.828 119.669 118.700 0.235 0.000 2.503 4 N HA -0.126 4.613 4.740 -0.001 0.000 0.189 4 N C 0.449 176.052 175.510 0.155 0.000 1.048 4 N CA 0.760 53.916 53.050 0.176 0.000 0.905 4 N CB 0.214 38.845 38.487 0.239 0.000 0.951 4 N HN 0.675 nan 8.380 nan 0.000 0.446 5 S N -2.823 112.993 115.700 0.193 0.000 2.615 5 S HA 0.367 4.837 4.470 -0.001 0.000 0.269 5 S C 0.336 175.072 174.600 0.226 0.000 1.161 5 S CA -0.947 57.362 58.200 0.181 0.000 0.817 5 S CB 0.742 64.051 63.200 0.182 0.000 1.131 5 S HN -0.072 nan 8.310 nan 0.000 0.467 6 N N 0.807 119.639 118.700 0.219 0.000 2.223 6 N HA -0.026 4.714 4.740 -0.001 0.000 0.185 6 N C 1.241 176.996 175.510 0.407 0.000 1.016 6 N CA 1.605 54.830 53.050 0.291 0.000 0.863 6 N CB -0.256 38.336 38.487 0.175 0.000 0.983 6 N HN 0.661 nan 8.380 nan 0.000 0.429 7 E N 0.378 120.790 120.200 0.354 0.000 2.047 7 E HA -0.029 4.320 4.350 -0.001 0.000 0.191 7 E C 1.853 178.701 176.600 0.413 0.000 0.987 7 E CA 0.614 57.264 56.400 0.417 0.000 0.799 7 E CB -0.276 29.616 29.700 0.320 0.000 0.752 7 E HN 0.315 nan 8.360 nan 0.000 0.449 8 L N 0.627 122.055 121.223 0.342 0.000 2.083 8 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 8 L C 2.223 179.337 176.870 0.406 0.000 1.083 8 L CA 1.218 56.274 54.840 0.360 0.000 0.752 8 L CB -0.315 41.956 42.059 0.353 0.000 0.899 8 L HN 0.194 nan 8.230 nan 0.000 0.433 9 E N -0.818 119.598 120.200 0.360 0.000 2.077 9 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 9 E C 2.098 178.848 176.600 0.249 0.000 0.989 9 E CA 1.292 57.865 56.400 0.289 0.000 0.800 9 E CB -0.041 29.812 29.700 0.254 0.000 0.746 9 E HN 0.530 nan 8.360 nan 0.000 0.452 10 H N 0.573 119.763 119.070 0.201 0.000 2.326 10 H HA -0.069 4.487 4.556 -0.001 0.000 0.301 10 H C 2.220 177.601 175.328 0.088 0.000 1.081 10 H CA 1.593 57.699 56.048 0.096 0.000 1.334 10 H CB -0.240 29.548 29.762 0.044 0.000 1.385 10 H HN 0.265 nan 8.280 nan 0.000 0.504 11 I N -1.549 119.222 120.570 0.335 0.000 2.394 11 I HA -0.200 3.969 4.170 -0.001 0.000 0.251 11 I C 1.399 177.570 176.117 0.091 0.000 1.136 11 I CA 1.861 63.316 61.300 0.258 0.000 1.425 11 I CB -0.559 37.600 38.000 0.266 0.000 1.079 11 I HN 0.206 nan 8.210 nan 0.000 0.425 12 H N 0.352 119.540 119.070 0.196 0.000 2.512 12 H HA 0.043 4.599 4.556 -0.001 0.000 0.279 12 H C 2.542 177.936 175.328 0.111 0.000 0.999 12 H CA 1.110 57.253 56.048 0.158 0.000 1.283 12 H CB 0.379 30.235 29.762 0.157 0.000 1.421 12 H HN 0.334 nan 8.280 nan 0.000 0.554 13 S N -0.968 114.830 115.700 0.163 0.000 2.436 13 S HA -0.092 4.378 4.470 -0.001 0.000 0.228 13 S C 1.953 176.577 174.600 0.040 0.000 1.014 13 S CA 1.462 59.700 58.200 0.062 0.000 0.950 13 S CB -0.007 63.175 63.200 -0.031 0.000 0.784 13 S HN 0.396 nan 8.310 nan 0.000 0.504 14 T N 0.673 115.257 114.554 0.050 0.000 3.040 14 T HA 0.345 4.694 4.350 -0.001 0.000 0.266 14 T C -0.219 174.522 174.700 0.068 0.000 1.005 14 T CA -0.434 61.682 62.100 0.027 0.000 0.906 14 T CB -0.297 68.549 68.868 -0.036 0.000 1.082 14 T HN 0.487 nan 8.240 nan 0.000 0.531 15 N N 1.142 119.899 118.700 0.096 0.000 2.599 15 N HA 0.105 4.844 4.740 -0.001 0.000 0.283 15 N C -1.259 174.321 175.510 0.116 0.000 1.160 15 N CA -0.476 52.613 53.050 0.065 0.000 0.869 15 N CB 0.642 39.146 38.487 0.028 0.000 1.448 15 N HN 0.225 nan 8.380 nan 0.000 0.535 16 H N 3.349 122.435 119.070 0.026 0.000 2.360 16 H HA 0.352 4.907 4.556 -0.001 0.000 0.233 16 H C -1.065 174.278 175.328 0.025 0.000 1.473 16 H CA -0.121 55.964 56.048 0.061 0.000 1.352 16 H CB 0.647 30.448 29.762 0.066 0.000 1.493 16 H HN 0.472 nan 8.280 nan 0.000 0.533 17 S N 3.312 118.902 115.700 -0.183 0.000 2.708 17 S HA 0.024 4.494 4.470 -0.001 0.000 0.214 17 S C -0.453 174.055 174.600 -0.153 0.000 0.820 17 S CA -0.221 57.841 58.200 -0.229 0.000 1.439 17 S CB -0.153 62.925 63.200 -0.205 0.000 1.275 17 S HN 0.256 nan 8.310 nan 0.000 0.588 18 V N 3.812 123.688 119.914 -0.065 0.000 2.359 18 V HA 0.316 4.435 4.120 -0.001 0.000 0.248 18 V C 0.594 176.757 176.094 0.115 0.000 1.091 18 V CA 0.276 62.569 62.300 -0.011 0.000 1.103 18 V CB -0.023 31.785 31.823 -0.024 0.000 1.176 18 V HN 0.395 nan 8.190 nan 0.000 0.488 19 N N 2.322 120.966 118.700 -0.093 0.000 2.143 19 N HA 0.175 4.914 4.740 -0.001 0.000 0.222 19 N C -0.277 174.679 175.510 -0.923 0.000 1.264 19 N CA 0.036 52.847 53.050 -0.398 0.000 0.897 19 N CB 1.034 39.329 38.487 -0.320 0.000 1.092 19 N HN 0.599 nan 8.380 nan 0.000 0.516 20 D N 0.172 120.297 120.400 -0.458 0.000 2.602 20 D HA 0.385 5.024 4.640 -0.001 0.000 0.236 20 D C -0.771 175.539 176.300 0.017 0.000 1.209 20 D CA -0.504 53.284 54.000 -0.353 0.000 0.831 20 D CB 2.372 43.000 40.800 -0.287 0.000 1.478 20 D HN -0.038 nan 8.370 nan 0.000 0.438 21 I N -1.270 119.346 120.570 0.077 0.000 2.863 21 I HA 0.502 4.671 4.170 -0.001 0.000 0.311 21 I C 0.716 176.786 176.117 -0.078 0.000 1.026 21 I CA -0.669 60.652 61.300 0.036 0.000 1.077 21 I CB 1.910 39.970 38.000 0.100 0.000 1.262 21 I HN 0.107 nan 8.210 nan 0.000 0.461 22 S N 2.526 118.148 115.700 -0.131 0.000 2.368 22 S HA 0.116 4.586 4.470 -0.001 0.000 0.224 22 S C 0.590 175.075 174.600 -0.191 0.000 1.029 22 S CA 1.020 59.126 58.200 -0.157 0.000 0.988 22 S CB -0.114 62.996 63.200 -0.151 0.000 0.838 22 S HN 0.647 nan 8.310 nan 0.000 0.462 23 I N 1.131 121.526 120.570 -0.292 0.000 2.533 23 I HA 0.350 4.519 4.170 -0.001 0.000 0.290 23 I C -1.096 174.810 176.117 -0.352 0.000 1.056 23 I CA -0.996 60.091 61.300 -0.355 0.000 1.057 23 I CB 1.563 39.273 38.000 -0.482 0.000 1.240 23 I HN -0.109 nan 8.210 nan 0.000 0.423 24 R N 7.308 127.701 120.500 -0.178 0.000 2.351 24 R HA 0.157 4.497 4.340 -0.001 0.000 0.321 24 R C -1.150 175.155 176.300 0.009 0.000 1.182 24 R CA -0.330 55.753 56.100 -0.028 0.000 1.011 24 R CB 0.237 30.537 30.300 -0.001 0.000 1.048 24 R HN 0.435 nan 8.270 nan 0.000 0.490 25 W N 1.527 122.896 121.300 0.115 0.000 2.238 25 W HA 0.198 4.857 4.660 -0.001 0.000 0.321 25 W C 0.812 177.292 176.519 -0.065 0.000 1.293 25 W CA -0.878 56.411 57.345 -0.093 0.000 1.204 25 W CB 1.238 30.497 29.460 -0.336 0.000 1.167 25 W HN 0.562 nan 8.180 nan 0.000 0.553 26 G N 2.872 111.649 108.800 -0.040 0.000 2.504 26 G HA2 0.434 4.394 3.960 -0.001 0.000 0.326 26 G HA3 0.434 4.394 3.960 -0.001 0.000 0.326 26 G C -0.972 173.876 174.900 -0.086 0.000 1.073 26 G CA -0.503 44.505 45.100 -0.154 0.000 1.030 26 G HN 0.215 nan 8.290 nan 0.000 0.448 27 V N 4.037 123.986 119.914 0.058 0.000 2.488 27 V HA 0.366 4.485 4.120 -0.001 0.000 0.277 27 V C 0.190 176.343 176.094 0.098 0.000 1.046 27 V CA -0.120 62.121 62.300 -0.098 0.000 0.986 27 V CB 0.924 32.612 31.823 -0.225 0.000 0.989 27 V HN 0.571 nan 8.190 nan 0.000 0.475 28 I N 4.036 124.605 120.570 -0.002 0.000 2.468 28 I HA 0.543 4.712 4.170 -0.001 0.000 0.285 28 I C 0.650 176.734 176.117 -0.054 0.000 1.039 28 I CA -0.253 61.072 61.300 0.042 0.000 1.074 28 I CB 1.896 39.931 38.000 0.059 0.000 1.228 28 I HN 0.696 nan 8.210 nan 0.000 0.436 29 G N 3.167 111.939 108.800 -0.046 0.000 2.400 29 G HA2 0.599 4.559 3.960 -0.001 0.000 0.301 29 G HA3 0.599 4.559 3.960 -0.001 0.000 0.301 29 G C 0.241 175.017 174.900 -0.206 0.000 1.154 29 G CA 0.120 45.168 45.100 -0.086 0.000 0.852 29 G HN 0.759 nan 8.290 nan 0.000 0.511 30 A N 1.675 124.325 122.820 -0.283 0.000 1.971 30 A HA 0.668 4.988 4.320 -0.001 0.000 0.200 30 A C 1.496 178.728 177.584 -0.586 0.000 1.658 30 A CA 1.101 52.725 52.037 -0.688 0.000 0.962 30 A CB -0.435 18.143 19.000 -0.703 0.000 1.053 30 A HN 1.107 nan 8.150 nan 0.000 0.533 31 G N -1.086 107.637 108.800 -0.128 0.000 2.516 31 G HA2 0.309 4.269 3.960 -0.001 0.000 0.276 31 G HA3 0.309 4.269 3.960 -0.001 0.000 0.276 31 G C 0.578 175.522 174.900 0.074 0.000 1.390 31 G CA 0.502 45.677 45.100 0.125 0.000 1.050 31 G HN 0.427 nan 8.290 nan 0.000 0.519 32 Q N -0.898 118.969 119.800 0.110 0.000 2.020 32 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 32 Q C 2.325 178.346 176.000 0.035 0.000 0.982 32 Q CA 1.389 57.235 55.803 0.072 0.000 0.838 32 Q CB -0.076 28.706 28.738 0.074 0.000 0.899 32 Q HN 0.315 nan 8.270 nan 0.000 0.423 33 K N -0.022 120.397 120.400 0.032 0.000 2.057 33 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 33 K C 2.050 178.655 176.600 0.009 0.000 1.049 33 K CA 1.334 57.625 56.287 0.007 0.000 0.931 33 K CB -1.000 31.505 32.500 0.008 0.000 0.714 33 K HN 0.430 nan 8.250 nan 0.000 0.440 34 G N 1.923 110.732 108.800 0.015 0.000 2.442 34 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.219 34 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.219 34 G C 1.428 176.328 174.900 -0.000 0.000 1.141 34 G CA 0.670 45.770 45.100 -0.000 0.000 0.763 34 G HN 0.282 nan 8.290 nan 0.000 0.554 35 N N 0.614 119.311 118.700 -0.006 0.000 2.166 35 N HA -0.051 4.689 4.740 -0.001 0.000 0.186 35 N C 2.088 177.607 175.510 0.015 0.000 1.019 35 N CA 0.980 54.032 53.050 0.004 0.000 0.856 35 N CB -0.239 38.254 38.487 0.010 0.000 0.993 35 N HN 0.180 nan 8.380 nan 0.000 0.426 36 K N 1.387 121.790 120.400 0.006 0.000 2.032 36 K HA -0.061 4.259 4.320 -0.001 0.000 0.209 36 K C 1.869 178.462 176.600 -0.011 0.000 1.048 36 K CA 1.173 57.453 56.287 -0.011 0.000 0.927 36 K CB -0.080 32.401 32.500 -0.032 0.000 0.712 36 K HN 0.342 nan 8.250 nan 0.000 0.441 37 E N -0.464 119.746 120.200 0.016 0.000 2.072 37 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 37 E C 2.027 178.728 176.600 0.169 0.000 0.985 37 E CA 1.019 57.449 56.400 0.049 0.000 0.801 37 E CB -0.179 29.585 29.700 0.107 0.000 0.750 37 E HN 0.349 nan 8.360 nan 0.000 0.452 38 A N 1.690 124.615 122.820 0.175 0.000 1.940 38 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 38 A C 1.884 179.556 177.584 0.147 0.000 1.176 38 A CA 1.900 54.057 52.037 0.200 0.000 0.631 38 A CB -0.457 18.594 19.000 0.085 0.000 0.814 38 A HN 0.153 nan 8.150 nan 0.000 0.446 39 D N -0.400 120.034 120.400 0.058 0.000 2.178 39 D HA -0.067 4.573 4.640 -0.001 0.000 0.202 39 D C 1.799 178.062 176.300 -0.062 0.000 0.974 39 D CA 0.879 54.883 54.000 0.006 0.000 0.841 39 D CB -0.138 40.657 40.800 -0.009 0.000 0.953 39 D HN 0.462 nan 8.370 nan 0.000 0.478 40 L N -0.927 120.227 121.223 -0.115 0.000 2.072 40 L HA -0.067 4.272 4.340 -0.001 0.000 0.205 40 L C 2.124 178.709 176.870 -0.475 0.000 1.079 40 L CA 0.489 55.141 54.840 -0.312 0.000 0.752 40 L CB -0.408 41.449 42.059 -0.337 0.000 0.906 40 L HN 0.014 nan 8.230 nan 0.000 0.436 41 F N 0.484 120.334 119.950 -0.167 0.000 2.126 41 F HA -0.234 4.293 4.527 -0.001 0.000 0.299 41 F C 2.588 178.428 175.800 0.066 0.000 1.096 41 F CA 1.336 59.352 58.000 0.025 0.000 1.255 41 F CB -0.721 38.310 39.000 0.051 0.000 0.997 41 F HN 0.017 nan 8.300 nan 0.000 0.479 42 A N -0.249 122.677 122.820 0.177 0.000 2.121 42 A HA 0.016 4.336 4.320 -0.001 0.000 0.218 42 A C 2.443 180.012 177.584 -0.026 0.000 1.154 42 A CA 1.438 53.537 52.037 0.104 0.000 0.679 42 A CB -1.398 17.645 19.000 0.072 0.000 0.795 42 A HN 0.397 nan 8.150 nan 0.000 0.458 43 G N -1.957 106.729 108.800 -0.190 0.000 2.623 43 G HA2 0.191 4.151 3.960 -0.001 0.000 0.214 43 G HA3 0.191 4.151 3.960 -0.001 0.000 0.214 43 G C 0.245 175.007 174.900 -0.230 0.000 1.138 43 G CA -0.115 44.839 45.100 -0.244 0.000 0.794 43 G HN 0.389 nan 8.290 nan 0.000 0.535 44 Y N 1.085 121.333 120.300 -0.088 0.000 2.377 44 Y HA 0.465 5.015 4.550 -0.001 0.000 0.330 44 Y C 0.660 176.410 175.900 -0.249 0.000 1.108 44 Y CA -0.504 57.476 58.100 -0.200 0.000 1.308 44 Y CB 0.823 39.018 38.460 -0.442 0.000 1.216 44 Y HN -0.078 nan 8.280 nan 0.000 0.518 45 K N 2.489 122.867 120.400 -0.037 0.000 2.385 45 K HA 0.506 4.825 4.320 -0.001 0.000 0.248 45 K C -1.044 175.488 176.600 -0.112 0.000 0.955 45 K CA -0.850 55.355 56.287 -0.137 0.000 0.816 45 K CB 1.590 34.067 32.500 -0.039 0.000 1.250 45 K HN 0.247 nan 8.250 nan 0.000 0.434 46 F N 0.356 120.359 119.950 0.088 0.000 2.408 46 F HA 0.033 4.560 4.527 -0.001 0.000 0.303 46 F C 2.012 177.895 175.800 0.137 0.000 1.268 46 F CA 0.076 58.150 58.000 0.124 0.000 1.218 46 F CB 0.313 39.346 39.000 0.055 0.000 1.283 46 F HN 0.559 nan 8.300 nan 0.000 0.545 47 S N -0.494 115.447 115.700 0.402 0.000 2.359 47 S HA -0.184 4.285 4.470 -0.001 0.000 0.224 47 S C 0.468 175.243 174.600 0.293 0.000 1.035 47 S CA 1.226 59.633 58.200 0.345 0.000 1.018 47 S CB -1.082 62.240 63.200 0.203 0.000 0.876 47 S HN 0.697 nan 8.310 nan 0.000 0.448 48 N N 0.821 119.641 118.700 0.200 0.000 2.479 48 N HA 0.176 4.915 4.740 -0.001 0.000 0.257 48 N C 1.004 176.620 175.510 0.177 0.000 1.232 48 N CA 0.200 53.349 53.050 0.165 0.000 0.920 48 N CB 0.623 39.169 38.487 0.098 0.000 1.105 48 N HN 0.165 nan 8.380 nan 0.000 0.444 49 G N 0.394 109.269 108.800 0.126 0.000 2.615 49 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.213 49 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.213 49 G C 0.755 175.715 174.900 0.099 0.000 1.135 49 G CA 0.559 45.716 45.100 0.095 0.000 0.772 49 G HN 0.796 nan 8.290 nan 0.000 0.542 50 T N -0.371 114.279 114.554 0.160 0.000 2.932 50 T HA 0.288 4.637 4.350 -0.001 0.000 0.312 50 T C 0.650 175.420 174.700 0.118 0.000 1.071 50 T CA 0.416 62.627 62.100 0.185 0.000 1.128 50 T CB 0.828 69.863 68.868 0.278 0.000 0.984 50 T HN 0.118 nan 8.240 nan 0.000 0.549 51 T N 3.611 118.190 114.554 0.042 0.000 2.832 51 T HA 0.224 4.573 4.350 -0.001 0.000 0.296 51 T C 1.582 176.143 174.700 -0.231 0.000 0.968 51 T CA -0.713 61.334 62.100 -0.088 0.000 1.107 51 T CB -0.239 68.621 68.868 -0.013 0.000 0.916 51 T HN 0.865 nan 8.240 nan 0.000 0.517 52 C N 3.811 122.765 119.300 -0.578 0.000 2.476 52 C HA 0.149 4.608 4.460 -0.001 0.000 0.278 52 C C 0.472 175.120 174.990 -0.570 0.000 1.274 52 C CA -0.056 58.379 59.018 -0.971 0.000 1.713 52 C CB -1.155 25.794 27.740 -1.317 0.000 2.039 52 C HN 0.867 nan 8.230 nan 0.000 0.484 53 Y N 1.261 121.614 120.300 0.087 0.000 2.331 53 Y HA 0.396 4.946 4.550 -0.001 0.000 0.334 53 Y C -2.302 173.698 175.900 0.167 0.000 0.960 53 Y CA -2.769 55.434 58.100 0.172 0.000 1.130 53 Y CB 0.484 39.082 38.460 0.229 0.000 1.164 53 Y HN 0.083 nan 8.280 nan 0.000 0.458 54 P HA 0.050 nan 4.420 nan 0.000 0.271 54 P C -0.263 177.270 177.300 0.390 0.000 1.233 54 P CA 0.095 63.364 63.100 0.282 0.000 0.764 54 P CB 1.134 33.004 31.700 0.282 0.000 0.825 55 T N 2.161 116.860 114.554 0.241 0.000 2.906 55 T HA 0.724 5.073 4.350 -0.001 0.000 0.295 55 T C -0.847 173.934 174.700 0.134 0.000 1.061 55 T CA -0.733 61.519 62.100 0.254 0.000 1.000 55 T CB 0.946 69.938 68.868 0.208 0.000 1.103 55 T HN 0.152 nan 8.240 nan 0.000 0.486 56 L N 1.635 122.963 121.223 0.176 0.000 2.309 56 L HA 0.917 5.256 4.340 -0.001 0.000 0.261 56 L C -0.208 176.699 176.870 0.061 0.000 1.021 56 L CA -1.449 53.439 54.840 0.081 0.000 0.823 56 L CB 2.203 44.311 42.059 0.082 0.000 1.366 56 L HN 0.994 nan 8.230 nan 0.000 0.423 57 A N 1.148 123.977 122.820 0.015 0.000 2.386 57 A HA 0.879 5.198 4.320 -0.001 0.000 0.311 57 A C -1.189 176.372 177.584 -0.039 0.000 1.068 57 A CA -0.526 51.502 52.037 -0.014 0.000 0.743 57 A CB 1.802 20.803 19.000 0.001 0.000 1.258 57 A HN 0.343 nan 8.150 nan 0.000 0.429 58 V N 1.840 121.686 119.914 -0.114 0.000 2.735 58 V HA 0.662 4.781 4.120 -0.001 0.000 0.310 58 V C -0.022 176.018 176.094 -0.090 0.000 1.061 58 V CA -0.560 61.661 62.300 -0.131 0.000 0.913 58 V CB 1.738 33.377 31.823 -0.307 0.000 1.005 58 V HN 1.121 nan 8.190 nan 0.000 0.428 59 N N 0.248 119.088 118.700 0.233 0.000 3.517 59 N HA 0.415 5.154 4.740 -0.001 0.000 0.329 59 N C -0.231 175.757 175.510 0.796 0.000 1.569 59 N CA -0.566 52.801 53.050 0.529 0.000 0.852 59 N CB 1.302 39.995 38.487 0.344 0.000 1.955 59 N HN 0.506 nan 8.380 nan 0.000 0.555 60 F N 0.885 121.156 119.950 0.535 0.000 2.317 60 F HA 0.604 5.131 4.527 -0.001 0.000 0.290 60 F C 0.281 176.277 175.800 0.326 0.000 1.075 60 F CA 0.562 58.845 58.000 0.473 0.000 1.380 60 F CB 0.127 39.313 39.000 0.311 0.000 1.093 60 F HN 0.406 nan 8.300 nan 0.000 0.524 61 A N 0.111 123.012 122.820 0.135 0.000 2.354 61 A HA 0.396 4.716 4.320 -0.001 0.000 0.321 61 A C 0.951 178.452 177.584 -0.138 0.000 1.125 61 A CA -0.375 51.587 52.037 -0.124 0.000 0.799 61 A CB 0.779 19.806 19.000 0.044 0.000 1.293 61 A HN 0.355 nan 8.150 nan 0.000 0.452 62 E N 0.494 120.477 120.200 -0.361 0.000 2.038 62 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 62 E C 2.199 178.740 176.600 -0.098 0.000 1.000 62 E CA 1.766 57.998 56.400 -0.280 0.000 0.803 62 E CB -0.173 29.328 29.700 -0.332 0.000 0.750 62 E HN 0.822 nan 8.360 nan 0.000 0.448 63 S N 1.316 116.966 115.700 -0.083 0.000 2.399 63 S HA -0.214 4.256 4.470 -0.001 0.000 0.235 63 S C 0.804 175.397 174.600 -0.012 0.000 1.063 63 S CA 1.531 59.705 58.200 -0.044 0.000 1.070 63 S CB -0.563 62.626 63.200 -0.017 0.000 0.904 63 S HN 0.114 nan 8.310 nan 0.000 0.456 68 L N 1.253 122.529 121.223 0.088 0.000 2.461 68 L HA 0.026 4.366 4.340 -0.001 0.000 0.272 68 L C 1.241 178.133 176.870 0.036 0.000 1.197 68 L CA 0.743 55.612 54.840 0.048 0.000 0.836 68 L CB 0.859 42.936 42.059 0.029 0.000 1.105 68 L HN 0.285 nan 8.230 nan 0.000 0.477 69 Q N 0.580 120.389 119.800 0.015 0.000 2.342 69 Q HA 0.098 4.438 4.340 -0.001 0.000 0.261 69 Q C 1.060 177.055 176.000 -0.008 0.000 0.841 69 Q CA 0.424 56.230 55.803 0.005 0.000 0.969 69 Q CB 0.588 29.324 28.738 -0.004 0.000 1.136 69 Q HN 0.582 nan 8.270 nan 0.000 0.528 70 N N -0.799 117.892 118.700 -0.015 0.000 2.407 70 N HA 0.196 4.935 4.740 -0.001 0.000 0.182 70 N C -0.336 175.172 175.510 -0.003 0.000 1.079 70 N CA 0.215 53.254 53.050 -0.020 0.000 0.882 70 N CB 1.077 39.536 38.487 -0.045 0.000 1.106 70 N HN 0.181 nan 8.380 nan 0.000 0.461 71 I N 3.521 124.094 120.570 0.005 0.000 2.337 71 I HA 0.170 4.339 4.170 -0.001 0.000 0.291 71 I C 0.758 176.877 176.117 0.002 0.000 1.046 71 I CA -0.597 60.709 61.300 0.010 0.000 1.324 71 I CB 0.479 38.489 38.000 0.018 0.000 1.409 71 I HN 0.009 nan 8.210 nan 0.000 0.494 72 I N 5.072 125.640 120.570 -0.003 0.000 3.060 72 I HA 0.127 4.296 4.170 -0.001 0.000 0.285 72 I C 1.485 177.594 176.117 -0.012 0.000 1.190 72 I CA -0.591 60.705 61.300 -0.008 0.000 1.363 72 I CB 0.631 38.624 38.000 -0.011 0.000 1.396 72 I HN 0.547 nan 8.210 nan 0.000 0.607 73 K N 2.952 123.345 120.400 -0.011 0.000 2.147 73 K HA -0.212 4.108 4.320 -0.001 0.000 0.205 73 K C 1.501 178.087 176.600 -0.023 0.000 1.049 73 K CA 1.763 58.045 56.287 -0.009 0.000 0.936 73 K CB -0.768 31.729 32.500 -0.004 0.000 0.722 73 K HN 0.886 nan 8.250 nan 0.000 0.446 74 E N 1.530 121.708 120.200 -0.036 0.000 2.110 74 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 74 E C 0.621 177.172 176.600 -0.082 0.000 0.988 74 E CA 1.135 57.499 56.400 -0.060 0.000 0.804 74 E CB 0.073 29.740 29.700 -0.055 0.000 0.745 74 E HN 0.238 nan 8.360 nan 0.000 0.458 75 D N 0.331 120.692 120.400 -0.064 0.000 2.363 75 D HA -0.012 4.627 4.640 -0.001 0.000 0.226 75 D C -0.032 176.235 176.300 -0.055 0.000 1.020 75 D CA 0.410 54.369 54.000 -0.068 0.000 0.892 75 D CB -0.069 40.700 40.800 -0.051 0.000 0.900 75 D HN 0.010 nan 8.370 nan 0.000 0.531 76 R N 1.145 121.615 120.500 -0.051 0.000 2.391 76 R HA 0.315 4.655 4.340 -0.001 0.000 0.310 76 R C 0.109 176.355 176.300 -0.089 0.000 1.174 76 R CA -0.233 55.850 56.100 -0.028 0.000 1.118 76 R CB 0.353 30.663 30.300 0.017 0.000 1.134 76 R HN 0.132 nan 8.270 nan 0.000 0.524 77 I N 0.048 120.543 120.570 -0.126 0.000 2.336 77 I HA 0.500 4.669 4.170 -0.001 0.000 0.292 77 I C -0.495 175.469 176.117 -0.256 0.000 0.991 77 I CA -0.904 60.215 61.300 -0.301 0.000 1.227 77 I CB 1.073 38.919 38.000 -0.257 0.000 1.366 77 I HN 0.543 nan 8.210 nan 0.000 0.466 78 H N 3.675 122.567 119.070 -0.298 0.000 2.865 78 H HA 0.749 5.304 4.556 -0.001 0.000 0.372 78 H C -1.824 173.248 175.328 -0.426 0.000 1.173 78 H CA -1.106 54.823 56.048 -0.198 0.000 1.147 78 H CB 1.280 30.964 29.762 -0.130 0.000 1.805 78 H HN 0.509 nan 8.280 nan 0.000 0.553 92 V N 0.327 120.048 119.914 -0.321 0.000 2.379 92 V HA -0.159 3.961 4.120 -0.001 0.000 0.245 92 V C 2.134 178.078 176.094 -0.249 0.000 1.044 92 V CA 2.853 64.887 62.300 -0.443 0.000 1.036 92 V CB -0.189 31.165 31.823 -0.781 0.000 0.664 92 V HN 0.604 nan 8.190 nan 0.000 0.453 93 T N -1.241 113.195 114.554 -0.197 0.000 3.366 93 T HA 0.009 4.359 4.350 -0.001 0.000 0.249 93 T C 0.775 175.426 174.700 -0.082 0.000 1.028 93 T CA 0.450 62.486 62.100 -0.106 0.000 0.938 93 T CB -0.492 68.309 68.868 -0.111 0.000 1.046 93 T HN 0.466 nan 8.240 nan 0.000 0.587 94 D N -0.297 120.028 120.400 -0.125 0.000 2.455 94 D HA 0.279 4.918 4.640 -0.001 0.000 0.228 94 D C 1.895 178.074 176.300 -0.203 0.000 1.070 94 D CA 0.147 54.063 54.000 -0.139 0.000 0.881 94 D CB 0.210 40.919 40.800 -0.152 0.000 1.087 94 D HN 0.347 nan 8.370 nan 0.000 0.498 95 L N -0.401 120.626 121.223 -0.327 0.000 2.093 95 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 95 L C 1.414 177.883 176.870 -0.668 0.000 1.085 95 L CA 1.001 55.439 54.840 -0.670 0.000 0.755 95 L CB -0.200 41.192 42.059 -1.112 0.000 0.904 95 L HN 0.010 nan 8.230 nan 0.000 0.435 96 F N -0.799 118.954 119.950 -0.328 0.000 2.698 96 F HA 0.040 4.566 4.527 -0.001 0.000 0.295 96 F C 1.037 176.765 175.800 -0.120 0.000 1.124 96 F CA -0.571 57.309 58.000 -0.200 0.000 1.426 96 F CB -0.258 38.610 39.000 -0.219 0.000 1.120 96 F HN -0.008 nan 8.300 nan 0.000 0.583 97 D N 2.231 122.645 120.400 0.024 0.000 2.417 97 D HA 0.029 4.668 4.640 -0.001 0.000 0.250 97 D C -1.405 174.893 176.300 -0.003 0.000 1.166 97 D CA -1.610 52.392 54.000 0.004 0.000 0.881 97 D CB 1.028 41.815 40.800 -0.021 0.000 1.164 97 D HN -0.103 nan 8.370 nan 0.000 0.467 98 P HA -0.151 nan 4.420 nan 0.000 0.220 98 P C 0.764 178.069 177.300 0.007 0.000 1.148 98 P CA 0.959 64.070 63.100 0.018 0.000 0.803 98 P CB 0.421 32.136 31.700 0.025 0.000 0.782 99 E N -0.207 119.992 120.200 -0.002 0.000 2.065 99 E HA -0.049 4.300 4.350 -0.001 0.000 0.191 99 E C 1.799 178.389 176.600 -0.016 0.000 0.960 99 E CA 1.132 57.528 56.400 -0.006 0.000 0.824 99 E CB -1.132 28.565 29.700 -0.005 0.000 0.793 99 E HN -0.099 nan 8.360 nan 0.000 0.459 100 T N 0.054 114.591 114.554 -0.028 0.000 3.400 100 T HA 0.055 4.405 4.350 -0.001 0.000 0.254 100 T C -0.591 174.074 174.700 -0.058 0.000 1.153 100 T CA 0.324 62.398 62.100 -0.042 0.000 1.012 100 T CB -0.798 68.039 68.868 -0.051 0.000 0.994 100 T HN 0.072 nan 8.240 nan 0.000 0.555 101 N N 1.349 120.022 118.700 -0.044 0.000 2.718 101 N HA 0.321 5.060 4.740 -0.001 0.000 0.260 101 N C -3.138 172.372 175.510 -0.000 0.000 1.089 101 N CA -1.372 51.653 53.050 -0.042 0.000 1.021 101 N CB 1.912 40.337 38.487 -0.105 0.000 1.618 101 N HN -0.120 nan 8.380 nan 0.000 0.554 102 P HA 0.149 nan 4.420 nan 0.000 0.271 102 P C -0.234 177.105 177.300 0.065 0.000 1.218 102 P CA 0.233 63.354 63.100 0.034 0.000 0.780 102 P CB 0.491 32.208 31.700 0.029 0.000 0.901 103 N N 0.628 119.364 118.700 0.059 0.000 2.727 103 N HA -0.251 4.488 4.740 -0.001 0.000 0.249 103 N C 0.920 176.511 175.510 0.135 0.000 1.048 103 N CA 0.657 53.750 53.050 0.070 0.000 0.714 103 N CB -0.764 37.750 38.487 0.044 0.000 0.959 103 N HN 0.556 nan 8.380 nan 0.000 0.544 104 A N 0.771 123.663 122.820 0.121 0.000 2.014 104 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 104 A C 1.946 179.624 177.584 0.157 0.000 1.163 104 A CA 1.436 53.554 52.037 0.135 0.000 0.652 104 A CB -0.255 18.762 19.000 0.028 0.000 0.808 104 A HN 0.748 nan 8.150 nan 0.000 0.449 105 N N 0.402 119.174 118.700 0.119 0.000 2.309 105 N HA -0.084 4.655 4.740 -0.001 0.000 0.182 105 N C 1.699 177.284 175.510 0.124 0.000 1.018 105 N CA 1.433 54.557 53.050 0.123 0.000 0.876 105 N CB -0.865 37.676 38.487 0.090 0.000 0.972 105 N HN 0.303 nan 8.380 nan 0.000 0.434 106 G N 0.186 109.034 108.800 0.080 0.000 2.442 106 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.219 106 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.219 106 G C 1.055 175.951 174.900 -0.007 0.000 1.141 106 G CA 0.558 45.657 45.100 -0.002 0.000 0.763 106 G HN 0.332 nan 8.290 nan 0.000 0.554 107 Y N 0.232 120.553 120.300 0.036 0.000 2.220 107 Y HA 0.111 4.660 4.550 -0.001 0.000 0.291 107 Y C 2.751 178.827 175.900 0.294 0.000 1.129 107 Y CA 0.740 58.857 58.100 0.029 0.000 1.161 107 Y CB -0.207 37.862 38.460 -0.651 0.000 0.997 107 Y HN 0.067 nan 8.280 nan 0.000 0.522 108 L N -0.500 120.977 121.223 0.424 0.000 2.109 108 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 108 L C 1.747 178.831 176.870 0.357 0.000 1.086 108 L CA 1.071 56.154 54.840 0.405 0.000 0.760 108 L CB -0.405 41.809 42.059 0.257 0.000 0.910 108 L HN 0.163 nan 8.230 nan 0.000 0.437 109 D N 0.096 120.653 120.400 0.262 0.000 2.117 109 D HA -0.191 4.449 4.640 -0.001 0.000 0.198 109 D C 2.121 178.540 176.300 0.197 0.000 0.982 109 D CA 1.126 55.244 54.000 0.197 0.000 0.828 109 D CB -0.003 40.869 40.800 0.121 0.000 0.967 109 D HN 0.144 nan 8.370 nan 0.000 0.464 110 K N 0.294 120.826 120.400 0.221 0.000 2.097 110 K HA -0.030 4.290 4.320 -0.001 0.000 0.206 110 K C 2.167 178.939 176.600 0.285 0.000 1.049 110 K CA 0.422 56.822 56.287 0.189 0.000 0.933 110 K CB -0.144 32.443 32.500 0.144 0.000 0.717 110 K HN 0.059 nan 8.250 nan 0.000 0.442 111 L N 0.060 121.599 121.223 0.526 0.000 1.994 111 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 111 L C 2.340 179.448 176.870 0.397 0.000 1.071 111 L CA 1.603 56.775 54.840 0.553 0.000 0.745 111 L CB -0.515 41.899 42.059 0.591 0.000 0.892 111 L HN 0.318 nan 8.230 nan 0.000 0.431 112 A N -0.779 122.282 122.820 0.401 0.000 1.865 112 A HA -0.312 4.008 4.320 -0.001 0.000 0.217 112 A C 2.096 179.736 177.584 0.093 0.000 1.191 112 A CA 1.958 54.113 52.037 0.195 0.000 0.623 112 A CB -0.708 18.391 19.000 0.165 0.000 0.826 112 A HN 0.555 nan 8.150 nan 0.000 0.444 113 Q N -1.012 118.848 119.800 0.099 0.000 2.061 113 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 113 Q C 2.125 178.143 176.000 0.031 0.000 0.984 113 Q CA 1.596 57.429 55.803 0.050 0.000 0.846 113 Q CB -0.124 28.636 28.738 0.037 0.000 0.902 113 Q HN 0.604 nan 8.270 nan 0.000 0.421 114 E N 0.488 120.713 120.200 0.041 0.000 2.077 114 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 114 E C 2.007 178.610 176.600 0.004 0.000 0.989 114 E CA 0.690 57.088 56.400 -0.003 0.000 0.800 114 E CB -0.220 29.467 29.700 -0.021 0.000 0.746 114 E HN 0.334 nan 8.360 nan 0.000 0.452 115 L N 0.299 121.584 121.223 0.103 0.000 2.093 115 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 115 L C 2.204 179.193 176.870 0.199 0.000 1.085 115 L CA 1.748 56.720 54.840 0.220 0.000 0.755 115 L CB -0.428 41.774 42.059 0.238 0.000 0.904 115 L HN 0.140 nan 8.230 nan 0.000 0.435 116 G N -0.022 108.834 108.800 0.094 0.000 2.422 116 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 116 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 116 G C 1.577 176.502 174.900 0.042 0.000 1.140 116 G CA 0.788 45.934 45.100 0.077 0.000 0.775 116 G HN 0.570 nan 8.290 nan 0.000 0.545 117 R N -0.224 120.268 120.500 -0.014 0.000 2.127 117 R HA 0.296 4.636 4.340 -0.001 0.000 0.217 117 R C 2.152 178.389 176.300 -0.106 0.000 1.074 117 R CA 1.221 57.294 56.100 -0.046 0.000 0.991 117 R CB -0.251 30.019 30.300 -0.051 0.000 0.895 117 R HN 0.180 nan 8.270 nan 0.000 0.450 118 K N 0.807 121.060 120.400 -0.245 0.000 2.116 118 K HA 0.073 4.392 4.320 -0.001 0.000 0.203 118 K C 0.569 176.919 176.600 -0.417 0.000 1.052 118 K CA 1.151 57.158 56.287 -0.466 0.000 0.952 118 K CB 0.078 32.057 32.500 -0.868 0.000 0.729 118 K HN 0.306 nan 8.250 nan 0.000 0.446 119 F N -0.030 119.991 119.950 0.118 0.000 2.647 119 F HA 0.292 4.819 4.527 -0.001 0.000 0.300 119 F C -0.058 175.797 175.800 0.093 0.000 1.106 119 F CA -0.588 57.494 58.000 0.136 0.000 1.313 119 F CB 0.946 40.104 39.000 0.264 0.000 1.007 119 F HN -0.267 nan 8.300 nan 0.000 0.536 120 T N -0.615 114.040 114.554 0.167 0.000 2.900 120 T HA 0.241 4.590 4.350 -0.001 0.000 0.295 120 T C -0.212 174.527 174.700 0.065 0.000 1.044 120 T CA -0.799 61.369 62.100 0.114 0.000 0.995 120 T CB 1.702 70.629 68.868 0.098 0.000 1.072 120 T HN -0.184 nan 8.240 nan 0.000 0.473 121 N N 1.072 119.805 118.700 0.054 0.000 2.235 121 N HA 0.098 4.837 4.740 -0.001 0.000 0.231 121 N C 1.219 176.744 175.510 0.025 0.000 1.330 121 N CA -0.069 53.002 53.050 0.035 0.000 0.898 121 N CB 0.373 38.877 38.487 0.029 0.000 1.151 121 N HN 0.593 nan 8.380 nan 0.000 0.472 122 E N 0.172 120.382 120.200 0.017 0.000 2.208 122 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 122 E C 0.625 177.233 176.600 0.013 0.000 0.988 122 E CA 0.901 57.309 56.400 0.012 0.000 0.828 122 E CB -0.010 29.695 29.700 0.008 0.000 0.763 122 E HN 0.653 nan 8.360 nan 0.000 0.478 123 E N -0.426 119.783 120.200 0.014 0.000 2.403 123 E HA 0.123 4.472 4.350 -0.001 0.000 0.188 123 E C 0.564 177.175 176.600 0.018 0.000 1.056 123 E CA 0.403 56.811 56.400 0.014 0.000 0.892 123 E CB 0.105 29.812 29.700 0.011 0.000 1.049 123 E HN 0.158 nan 8.360 nan 0.000 0.465 124 G N 1.325 110.139 108.800 0.023 0.000 2.147 124 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.244 124 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.244 124 G C -0.328 174.594 174.900 0.036 0.000 1.005 124 G CA 0.337 45.454 45.100 0.029 0.000 0.713 124 G HN 0.434 nan 8.290 nan 0.000 0.515 125 E N -0.206 120.016 120.200 0.037 0.000 2.174 125 E HA 0.461 4.811 4.350 -0.001 0.000 0.282 125 E C 0.631 177.265 176.600 0.057 0.000 0.992 125 E CA -0.796 55.628 56.400 0.039 0.000 0.803 125 E CB 1.796 31.512 29.700 0.027 0.000 1.090 125 E HN 0.132 nan 8.360 nan 0.000 0.396 126 V N 5.572 125.523 119.914 0.062 0.000 2.493 126 V HA -0.067 4.052 4.120 -0.001 0.000 0.292 126 V C 1.216 177.342 176.094 0.053 0.000 1.016 126 V CA 0.572 62.920 62.300 0.080 0.000 1.097 126 V CB -0.183 31.678 31.823 0.064 0.000 0.947 126 V HN 0.670 nan 8.190 nan 0.000 0.479 127 I N 3.940 124.562 120.570 0.086 0.000 3.810 127 I HA 0.315 4.484 4.170 -0.001 0.000 0.322 127 I C 0.332 176.477 176.117 0.046 0.000 1.288 127 I CA -0.031 61.311 61.300 0.071 0.000 1.143 127 I CB 0.212 38.273 38.000 0.102 0.000 1.012 127 I HN 0.447 nan 8.210 nan 0.000 0.423 128 V N -3.010 116.888 119.914 -0.028 0.000 3.074 128 V HA 0.547 4.667 4.120 -0.001 0.000 0.314 128 V C -0.174 175.809 176.094 -0.186 0.000 1.117 128 V CA -0.556 61.669 62.300 -0.125 0.000 1.014 128 V CB 2.134 33.786 31.823 -0.285 0.000 1.057 128 V HN 0.003 nan 8.190 nan 0.000 0.438 129 D N 0.166 120.458 120.400 -0.180 0.000 2.324 129 D HA 0.146 4.785 4.640 -0.001 0.000 0.212 129 D C 0.516 176.698 176.300 -0.197 0.000 0.984 129 D CA 0.928 54.833 54.000 -0.158 0.000 0.885 129 D CB 0.934 41.661 40.800 -0.121 0.000 0.996 129 D HN 0.744 nan 8.370 nan 0.000 0.505 130 Q N -0.361 119.287 119.800 -0.253 0.000 2.386 130 Q HA 0.240 4.579 4.340 -0.001 0.000 0.274 130 Q C -1.758 174.060 176.000 -0.304 0.000 1.011 130 Q CA -0.508 55.180 55.803 -0.192 0.000 0.867 130 Q CB 1.374 30.136 28.738 0.040 0.000 1.409 130 Q HN -0.190 nan 8.270 nan 0.000 0.395 131 F N 2.684 122.538 119.950 -0.161 0.000 2.420 131 F HA 0.315 4.841 4.527 -0.001 0.000 0.352 131 F C 0.053 175.649 175.800 -0.340 0.000 1.108 131 F CA -0.680 57.136 58.000 -0.306 0.000 1.162 131 F CB 0.843 39.576 39.000 -0.445 0.000 1.118 131 F HN 0.382 nan 8.300 nan 0.000 0.510 132 L N 6.298 127.345 121.223 -0.293 0.000 2.259 132 L HA 0.465 4.804 4.340 -0.001 0.000 0.288 132 L C -0.624 176.013 176.870 -0.388 0.000 1.051 132 L CA -0.262 54.243 54.840 -0.557 0.000 0.824 132 L CB -0.091 41.251 42.059 -1.195 0.000 1.206 132 L HN 0.410 nan 8.230 nan 0.000 0.429 133 I N 4.873 125.266 120.570 -0.295 0.000 2.330 133 I HA 0.289 4.458 4.170 -0.001 0.000 0.289 133 I C -0.553 175.463 176.117 -0.167 0.000 1.001 133 I CA -0.495 60.676 61.300 -0.215 0.000 1.193 133 I CB 0.972 38.840 38.000 -0.220 0.000 1.345 133 I HN 0.512 nan 8.210 nan 0.000 0.461 134 C N 7.555 126.778 119.300 -0.128 0.000 2.341 134 C HA 0.827 5.287 4.460 -0.001 0.000 0.338 134 C C -0.121 174.845 174.990 -0.040 0.000 1.257 134 C CA -0.663 58.318 59.018 -0.061 0.000 1.883 134 C CB 0.315 28.046 27.740 -0.014 0.000 2.334 134 C HN 0.676 nan 8.230 nan 0.000 0.524 135 L N 0.709 121.932 121.223 0.001 0.000 2.591 135 L HA 0.833 5.172 4.340 -0.001 0.000 0.257 135 L C -0.311 176.597 176.870 0.063 0.000 0.935 135 L CA -0.461 54.400 54.840 0.034 0.000 0.873 135 L CB 0.796 42.891 42.059 0.061 0.000 1.397 135 L HN 0.711 nan 8.230 nan 0.000 0.414 136 G N 1.226 110.073 108.800 0.078 0.000 2.349 136 G HA2 0.630 4.589 3.960 -0.001 0.000 0.281 136 G HA3 0.630 4.589 3.960 -0.001 0.000 0.281 136 G C 0.063 175.017 174.900 0.091 0.000 1.182 136 G CA 0.009 45.156 45.100 0.078 0.000 0.899 136 G HN 1.095 nan 8.290 nan 0.000 0.455 137 A N 1.738 124.608 122.820 0.083 0.000 2.351 137 A HA 0.735 5.054 4.320 -0.001 0.000 0.257 137 A C 1.505 179.127 177.584 0.064 0.000 1.087 137 A CA 0.841 52.925 52.037 0.078 0.000 0.798 137 A CB 0.409 19.457 19.000 0.079 0.000 1.033 137 A HN 2.324 nan 8.150 nan 0.000 0.488 138 G N 0.711 109.542 108.800 0.052 0.000 2.659 138 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.212 138 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.212 138 G C 1.063 175.985 174.900 0.036 0.000 1.226 138 G CA 0.305 45.428 45.100 0.037 0.000 0.739 138 G HN 2.109 nan 8.290 nan 0.000 0.528 139 G N 0.839 109.669 108.800 0.051 0.000 2.414 139 G HA2 0.506 4.465 3.960 -0.001 0.000 0.236 139 G HA3 0.506 4.465 3.960 -0.001 0.000 0.236 139 G C 1.378 176.302 174.900 0.039 0.000 1.293 139 G CA 0.789 45.920 45.100 0.052 0.000 0.869 139 G HN 1.398 nan 8.290 nan 0.000 0.556 140 G N 0.664 109.474 108.800 0.017 0.000 2.505 140 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.220 140 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.220 140 G C 1.628 176.503 174.900 -0.042 0.000 1.145 140 G CA 1.677 46.766 45.100 -0.019 0.000 0.761 140 G HN 0.588 nan 8.290 nan 0.000 0.571 141 V N 1.188 121.108 119.914 0.010 0.000 2.273 141 V HA 0.067 4.186 4.120 -0.001 0.000 0.242 141 V C 3.128 179.309 176.094 0.145 0.000 1.035 141 V CA 1.772 64.079 62.300 0.012 0.000 1.013 141 V CB -1.455 30.500 31.823 0.220 0.000 0.652 141 V HN 0.385 nan 8.190 nan 0.000 0.452 142 G N 1.217 110.183 108.800 0.277 0.000 2.491 142 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 142 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 142 G C 1.781 176.803 174.900 0.202 0.000 1.180 142 G CA 2.159 47.445 45.100 0.309 0.000 0.774 142 G HN 0.583 nan 8.290 nan 0.000 0.562 143 T N -0.752 113.862 114.554 0.100 0.000 2.833 143 T HA 0.051 4.400 4.350 -0.001 0.000 0.269 143 T C 2.418 177.128 174.700 0.015 0.000 1.054 143 T CA 1.555 63.689 62.100 0.057 0.000 1.135 143 T CB -0.611 68.276 68.868 0.032 0.000 0.869 143 T HN 0.297 nan 8.240 nan 0.000 0.466 144 G N 0.230 108.999 108.800 -0.052 0.000 2.421 144 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.216 144 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.216 144 G C 1.291 176.102 174.900 -0.148 0.000 1.171 144 G CA 0.423 45.424 45.100 -0.165 0.000 0.775 144 G HN 0.640 nan 8.290 nan 0.000 0.543 145 W N 0.772 122.052 121.300 -0.032 0.000 2.355 145 W HA 0.070 4.729 4.660 -0.001 0.000 0.309 145 W C 2.833 179.309 176.519 -0.072 0.000 1.206 145 W CA 0.686 57.997 57.345 -0.056 0.000 1.284 145 W CB -0.352 29.098 29.460 -0.015 0.000 1.145 145 W HN 0.218 nan 8.180 nan 0.000 0.502 146 G N -0.879 108.031 108.800 0.182 0.000 2.418 146 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.217 146 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.217 146 G C 1.535 176.447 174.900 0.020 0.000 1.158 146 G CA 1.296 46.442 45.100 0.076 0.000 0.771 146 G HN 0.237 nan 8.290 nan 0.000 0.545 147 S N -0.225 115.482 115.700 0.012 0.000 2.399 147 S HA -0.083 4.387 4.470 -0.001 0.000 0.231 147 S C 2.281 176.859 174.600 -0.037 0.000 1.022 147 S CA 1.357 59.550 58.200 -0.013 0.000 0.983 147 S CB -0.230 62.957 63.200 -0.022 0.000 0.803 147 S HN 0.309 nan 8.310 nan 0.000 0.480 148 L N 1.383 122.572 121.223 -0.057 0.000 2.027 148 L HA 0.026 4.365 4.340 -0.001 0.000 0.206 148 L C 2.204 179.023 176.870 -0.085 0.000 1.074 148 L CA 1.584 56.351 54.840 -0.122 0.000 0.745 148 L CB -0.704 41.227 42.059 -0.213 0.000 0.898 148 L HN 0.169 nan 8.230 nan 0.000 0.433 149 V N -0.289 119.617 119.914 -0.014 0.000 2.252 149 V HA -0.329 3.791 4.120 -0.001 0.000 0.249 149 V C 2.589 178.685 176.094 0.004 0.000 1.056 149 V CA 1.939 64.261 62.300 0.038 0.000 1.022 149 V CB -0.841 30.967 31.823 -0.026 0.000 0.641 149 V HN 0.416 nan 8.190 nan 0.000 0.445 150 L N -0.220 120.953 121.223 -0.084 0.000 2.013 150 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 150 L C 2.554 179.433 176.870 0.015 0.000 1.073 150 L CA 2.200 56.949 54.840 -0.152 0.000 0.753 150 L CB -1.020 40.968 42.059 -0.117 0.000 0.890 150 L HN 0.407 nan 8.230 nan 0.000 0.432 151 Q N -0.713 119.103 119.800 0.027 0.000 2.124 151 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 151 Q C 2.196 178.224 176.000 0.048 0.000 0.977 151 Q CA 1.735 57.567 55.803 0.048 0.000 0.850 151 Q CB -0.384 28.347 28.738 -0.011 0.000 0.901 151 Q HN 0.542 nan 8.270 nan 0.000 0.429 152 L N -0.488 120.735 121.223 0.000 0.000 2.046 152 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 152 L C 2.315 179.312 176.870 0.211 0.000 1.077 152 L CA 1.071 55.897 54.840 -0.024 0.000 0.747 152 L CB -0.513 41.415 42.059 -0.218 0.000 0.896 152 L HN 0.277 nan 8.230 nan 0.000 0.432 153 I N -0.333 120.421 120.570 0.306 0.000 2.163 153 I HA -0.335 3.835 4.170 -0.001 0.000 0.243 153 I C 2.714 179.039 176.117 0.347 0.000 1.085 153 I CA 1.416 62.921 61.300 0.341 0.000 1.347 153 I CB -0.461 37.628 38.000 0.149 0.000 1.044 153 I HN 0.221 nan 8.210 nan 0.000 0.408 154 R N 0.775 121.494 120.500 0.365 0.000 2.139 154 R HA -0.189 4.151 4.340 -0.001 0.000 0.243 154 R C 1.708 178.117 176.300 0.182 0.000 1.145 154 R CA 1.399 57.668 56.100 0.282 0.000 0.976 154 R CB -0.346 30.098 30.300 0.240 0.000 0.866 154 R HN 0.514 nan 8.270 nan 0.000 0.449 155 E N 0.435 120.732 120.200 0.162 0.000 2.489 155 E HA -0.032 4.318 4.350 -0.001 0.000 0.193 155 E C -0.261 176.435 176.600 0.159 0.000 1.057 155 E CA -0.092 56.386 56.400 0.131 0.000 0.866 155 E CB 0.368 30.122 29.700 0.090 0.000 0.916 155 E HN 0.228 nan 8.360 nan 0.000 0.500 156 Q N -1.423 118.495 119.800 0.197 0.000 2.493 156 Q HA -0.244 4.095 4.340 -0.001 0.000 0.278 156 Q C 0.463 176.565 176.000 0.170 0.000 1.216 156 Q CA 0.241 56.159 55.803 0.192 0.000 0.875 156 Q CB -1.912 26.914 28.738 0.147 0.000 1.262 156 Q HN 0.383 nan 8.270 nan 0.000 0.468 157 F N 0.099 120.032 119.950 -0.029 0.000 2.163 157 F HA 0.060 4.587 4.527 -0.001 0.000 0.297 157 F C 0.622 176.241 175.800 -0.301 0.000 1.094 157 F CA 0.939 58.796 58.000 -0.239 0.000 1.290 157 F CB 0.335 39.045 39.000 -0.483 0.000 1.017 157 F HN 0.084 nan 8.300 nan 0.000 0.483 158 F N 1.608 121.568 119.950 0.016 0.000 2.384 158 F HA 0.302 4.828 4.527 -0.001 0.000 0.338 158 F C -1.278 174.567 175.800 0.075 0.000 1.103 158 F CA -2.218 55.735 58.000 -0.079 0.000 1.157 158 F CB -0.064 38.894 39.000 -0.070 0.000 1.167 158 F HN -0.148 nan 8.300 nan 0.000 0.529 159 P HA 0.141 nan 4.420 nan 0.000 0.253 159 P C -0.591 176.857 177.300 0.246 0.000 1.260 159 P CA 0.407 63.647 63.100 0.234 0.000 0.800 159 P CB 0.107 31.912 31.700 0.175 0.000 1.162 160 C N -0.585 118.945 119.300 0.382 0.000 3.090 160 C HA 0.530 4.989 4.460 -0.001 0.000 0.305 160 C C -2.551 172.571 174.990 0.221 0.000 1.292 160 C CA -1.825 57.309 59.018 0.194 0.000 1.482 160 C CB 1.787 29.479 27.740 -0.081 0.000 1.897 160 C HN 0.017 nan 8.230 nan 0.000 0.469 161 P HA 0.170 nan 4.420 nan 0.000 0.267 161 P C -0.790 176.517 177.300 0.012 0.000 1.201 161 P CA 0.136 63.255 63.100 0.032 0.000 0.775 161 P CB 0.350 32.043 31.700 -0.012 0.000 0.854 162 V N 0.976 120.834 119.914 -0.094 0.000 2.555 162 V HA 0.687 4.807 4.120 -0.001 0.000 0.302 162 V C -0.178 175.814 176.094 -0.171 0.000 1.038 162 V CA -0.271 61.920 62.300 -0.181 0.000 0.887 162 V CB 1.775 33.325 31.823 -0.454 0.000 0.991 162 V HN 0.578 nan 8.190 nan 0.000 0.434 166 I N 1.916 122.542 120.570 0.092 0.000 2.433 166 I HA 0.881 5.050 4.170 -0.001 0.000 0.292 166 I C -0.296 175.884 176.117 0.105 0.000 1.001 166 I CA -0.272 61.084 61.300 0.094 0.000 1.119 166 I CB 2.311 40.374 38.000 0.106 0.000 1.289 166 I HN 0.692 nan 8.210 nan 0.000 0.438 167 S N 7.068 122.819 115.700 0.086 0.000 2.565 167 S HA 0.713 5.183 4.470 -0.001 0.000 0.290 167 S C -0.536 174.115 174.600 0.084 0.000 1.150 167 S CA -0.855 57.396 58.200 0.086 0.000 1.058 167 S CB 1.652 64.900 63.200 0.080 0.000 1.032 167 S HN 0.683 nan 8.310 nan 0.000 0.510 168 L N 3.240 124.510 121.223 0.079 0.000 2.307 168 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 168 L C -2.073 174.838 176.870 0.068 0.000 1.023 168 L CA -2.387 52.490 54.840 0.061 0.000 0.810 168 L CB 1.806 43.886 42.059 0.035 0.000 1.231 168 L HN 0.517 nan 8.230 nan 0.000 0.423 169 P HA 0.319 nan 4.420 nan 0.000 0.279 169 P C -0.983 176.342 177.300 0.042 0.000 1.282 169 P CA -0.357 62.783 63.100 0.066 0.000 0.788 169 P CB 1.547 33.276 31.700 0.049 0.000 1.139 170 S N -4.192 111.537 115.700 0.048 0.000 2.587 170 S HA 0.593 5.063 4.470 -0.001 0.000 0.269 170 S C 0.484 175.100 174.600 0.026 0.000 1.154 170 S CA -0.007 58.204 58.200 0.019 0.000 0.824 170 S CB 0.900 64.102 63.200 0.004 0.000 1.118 170 S HN 0.866 nan 8.310 nan 0.000 0.462 171 G N 0.492 109.296 108.800 0.006 0.000 2.268 171 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.240 171 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.240 171 G C -0.354 174.552 174.900 0.009 0.000 1.010 171 G CA 0.540 45.645 45.100 0.010 0.000 0.618 171 G HN 1.165 nan 8.290 nan 0.000 0.516 172 D N 0.410 120.816 120.400 0.010 0.000 2.481 172 D HA 0.594 5.234 4.640 -0.001 0.000 0.246 172 D C -0.632 175.665 176.300 -0.006 0.000 1.109 172 D CA -1.841 52.162 54.000 0.005 0.000 0.845 172 D CB 2.006 42.814 40.800 0.013 0.000 1.160 172 D HN 0.004 nan 8.370 nan 0.000 0.534 173 P HA -0.099 nan 4.420 nan 0.000 0.222 173 P C 0.275 177.564 177.300 -0.020 0.000 1.147 173 P CA 0.890 63.978 63.100 -0.020 0.000 0.790 173 P CB 0.508 32.197 31.700 -0.019 0.000 0.780 174 D N 0.163 120.555 120.400 -0.012 0.000 2.183 174 D HA -0.071 4.569 4.640 -0.001 0.000 0.205 174 D C 1.910 178.205 176.300 -0.009 0.000 0.962 174 D CA 0.823 54.816 54.000 -0.011 0.000 0.849 174 D CB -0.091 40.704 40.800 -0.008 0.000 0.978 174 D HN 0.322 nan 8.370 nan 0.000 0.488 175 E N 0.688 120.887 120.200 -0.002 0.000 2.072 175 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 175 E C 2.331 178.928 176.600 -0.005 0.000 0.985 175 E CA 0.345 56.748 56.400 0.005 0.000 0.801 175 E CB 0.101 29.812 29.700 0.017 0.000 0.750 175 E HN 0.245 nan 8.360 nan 0.000 0.452 176 I N 1.764 122.322 120.570 -0.019 0.000 2.179 176 I HA -0.326 3.844 4.170 -0.001 0.000 0.242 176 I C 2.567 178.649 176.117 -0.058 0.000 1.088 176 I CA 0.987 62.260 61.300 -0.044 0.000 1.357 176 I CB -0.464 37.502 38.000 -0.057 0.000 1.051 176 I HN 0.222 nan 8.210 nan 0.000 0.409 177 N N 1.484 120.157 118.700 -0.046 0.000 2.036 177 N HA -0.260 4.480 4.740 -0.001 0.000 0.195 177 N C 1.556 177.053 175.510 -0.023 0.000 1.037 177 N CA 2.178 55.204 53.050 -0.041 0.000 0.855 177 N CB -0.307 38.164 38.487 -0.027 0.000 1.033 177 N HN 0.467 nan 8.380 nan 0.000 0.423 178 N N 0.270 118.963 118.700 -0.011 0.000 2.069 178 N HA -0.149 4.591 4.740 -0.001 0.000 0.191 178 N C 1.915 177.435 175.510 0.016 0.000 1.031 178 N CA 1.296 54.348 53.050 0.003 0.000 0.852 178 N CB -0.196 38.294 38.487 0.004 0.000 1.018 178 N HN 0.330 nan 8.380 nan 0.000 0.423 179 A N 1.270 124.095 122.820 0.010 0.000 1.930 179 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 179 A C 2.150 179.756 177.584 0.037 0.000 1.175 179 A CA 0.942 52.995 52.037 0.026 0.000 0.627 179 A CB -0.622 18.386 19.000 0.013 0.000 0.815 179 A HN 0.171 nan 8.150 nan 0.000 0.443 180 L N -0.578 120.628 121.223 -0.028 0.000 2.093 180 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 180 L C 2.490 179.451 176.870 0.151 0.000 1.085 180 L CA 0.865 55.684 54.840 -0.035 0.000 0.755 180 L CB -0.584 41.314 42.059 -0.269 0.000 0.904 180 L HN 0.239 nan 8.230 nan 0.000 0.435 181 V N 0.026 119.991 119.914 0.085 0.000 2.295 181 V HA -0.308 3.811 4.120 -0.001 0.000 0.246 181 V C 2.385 178.545 176.094 0.110 0.000 1.049 181 V CA 1.607 63.963 62.300 0.094 0.000 1.024 181 V CB -0.283 31.569 31.823 0.049 0.000 0.648 181 V HN 0.350 nan 8.190 nan 0.000 0.447 182 L N -0.673 120.609 121.223 0.098 0.000 1.970 182 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 182 L C 2.453 179.413 176.870 0.149 0.000 1.071 182 L CA 1.939 56.839 54.840 0.101 0.000 0.751 182 L CB -0.312 41.799 42.059 0.087 0.000 0.889 182 L HN 0.295 nan 8.230 nan 0.000 0.432 183 L N -0.896 120.451 121.223 0.207 0.000 2.043 183 L HA -0.311 4.028 4.340 -0.001 0.000 0.212 183 L C 2.792 179.804 176.870 0.236 0.000 1.075 183 L CA 1.666 56.676 54.840 0.283 0.000 0.752 183 L CB -0.588 41.699 42.059 0.379 0.000 0.891 183 L HN 0.287 nan 8.230 nan 0.000 0.432 184 S N -0.668 115.166 115.700 0.224 0.000 2.368 184 S HA -0.194 4.275 4.470 -0.001 0.000 0.224 184 S C 1.855 176.522 174.600 0.112 0.000 1.029 184 S CA 1.347 59.625 58.200 0.128 0.000 0.988 184 S CB -0.093 63.205 63.200 0.162 0.000 0.838 184 S HN 0.433 nan 8.310 nan 0.000 0.462 185 E N 0.322 120.593 120.200 0.118 0.000 2.110 185 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 185 E C 1.993 178.669 176.600 0.126 0.000 0.988 185 E CA 1.295 57.760 56.400 0.109 0.000 0.804 185 E CB -0.188 29.564 29.700 0.086 0.000 0.745 185 E HN 0.564 nan 8.360 nan 0.000 0.458 186 I N 1.366 122.004 120.570 0.113 0.000 2.202 186 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 186 I C 2.490 178.669 176.117 0.104 0.000 1.091 186 I CA 0.979 62.323 61.300 0.073 0.000 1.368 186 I CB -0.303 37.734 38.000 0.061 0.000 1.058 186 I HN 0.129 nan 8.210 nan 0.000 0.410 187 D N 1.226 121.715 120.400 0.149 0.000 2.092 187 D HA -0.275 4.364 4.640 -0.001 0.000 0.193 187 D C 2.001 178.366 176.300 0.108 0.000 0.994 187 D CA 1.690 55.775 54.000 0.141 0.000 0.828 187 D CB -0.085 40.777 40.800 0.104 0.000 0.963 187 D HN 0.340 nan 8.370 nan 0.000 0.450 188 E N -0.944 119.316 120.200 0.101 0.000 2.070 188 E HA -0.177 4.172 4.350 -0.001 0.000 0.197 188 E C 1.089 177.752 176.600 0.104 0.000 1.004 188 E CA 0.313 56.764 56.400 0.086 0.000 0.805 188 E CB -0.216 29.531 29.700 0.078 0.000 0.744 188 E HN 0.259 nan 8.360 nan 0.000 0.451 192 E N 1.658 121.826 120.200 -0.053 0.000 2.072 192 E HA -0.222 4.128 4.350 -0.001 0.000 0.191 192 E C 1.749 178.318 176.600 -0.052 0.000 0.985 192 E CA 1.596 57.948 56.400 -0.081 0.000 0.801 192 E CB 0.193 29.796 29.700 -0.162 0.000 0.750 192 E HN 0.260 nan 8.360 nan 0.000 0.452 193 Q N 0.654 120.392 119.800 -0.104 0.000 2.050 193 Q HA -0.246 4.094 4.340 -0.001 0.000 0.202 193 Q C 1.776 177.863 176.000 0.144 0.000 0.980 193 Q CA 2.172 57.990 55.803 0.025 0.000 0.840 193 Q CB -0.210 28.480 28.738 -0.079 0.000 0.898 193 Q HN 0.202 nan 8.270 nan 0.000 0.424 194 D N -0.333 120.112 120.400 0.075 0.000 2.178 194 D HA -0.171 4.468 4.640 -0.001 0.000 0.201 194 D C 2.026 178.380 176.300 0.090 0.000 0.980 194 D CA 1.082 55.133 54.000 0.086 0.000 0.842 194 D CB -0.017 40.819 40.800 0.060 0.000 0.948 194 D HN 0.219 nan 8.370 nan 0.000 0.472 195 R N -0.525 120.015 120.500 0.066 0.000 2.075 195 R HA 0.012 4.351 4.340 -0.001 0.000 0.232 195 R C 2.231 178.557 176.300 0.043 0.000 1.126 195 R CA 0.907 57.033 56.100 0.043 0.000 0.963 195 R CB -0.088 30.224 30.300 0.019 0.000 0.858 195 R HN 0.269 nan 8.270 nan 0.000 0.435 196 L N -0.892 120.370 121.223 0.065 0.000 2.270 196 L HA -0.014 4.325 4.340 -0.001 0.000 0.210 196 L C 1.682 178.491 176.870 -0.102 0.000 1.104 196 L CA 0.685 55.510 54.840 -0.025 0.000 0.804 196 L CB -0.136 41.888 42.059 -0.058 0.000 0.937 196 L HN 0.155 nan 8.230 nan 0.000 0.450 197 F N 0.042 119.987 119.950 -0.009 0.000 2.317 197 F HA 0.324 4.850 4.527 -0.001 0.000 0.290 197 F C 1.487 177.292 175.800 0.008 0.000 1.075 197 F CA 0.646 58.648 58.000 0.003 0.000 1.380 197 F CB -0.130 38.877 39.000 0.012 0.000 1.093 197 F HN 0.073 nan 8.300 nan 0.000 0.524 198 G N 0.776 109.677 108.800 0.168 0.000 2.777 198 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.686 198 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.686 198 G C 0.178 175.144 174.900 0.111 0.000 1.177 198 G CA -0.284 44.879 45.100 0.104 0.000 0.775 198 G HN 0.132 nan 8.290 nan 0.000 0.613 199 N N 0.151 118.898 118.700 0.078 0.000 2.205 199 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 199 N C 2.309 177.856 175.510 0.063 0.000 1.015 199 N CA 1.730 54.821 53.050 0.069 0.000 0.862 199 N CB 0.020 38.541 38.487 0.057 0.000 0.986 199 N HN 0.836 nan 8.380 nan 0.000 0.429 200 S N -0.061 115.676 115.700 0.062 0.000 2.540 200 S HA 0.072 4.541 4.470 -0.001 0.000 0.218 200 S C -0.164 174.473 174.600 0.060 0.000 0.977 200 S CA -0.533 57.697 58.200 0.049 0.000 0.918 200 S CB 0.200 63.422 63.200 0.037 0.000 0.806 200 S HN -0.007 nan 8.310 nan 0.000 0.496 201 D N 2.459 122.917 120.400 0.097 0.000 2.225 201 D HA 0.299 4.938 4.640 -0.001 0.000 0.249 201 D C 0.523 176.884 176.300 0.103 0.000 1.052 201 D CA -0.516 53.564 54.000 0.134 0.000 0.909 201 D CB 1.212 42.162 40.800 0.249 0.000 1.186 201 D HN 0.489 nan 8.370 nan 0.000 0.431 202 I N -1.159 119.461 120.570 0.083 0.000 2.692 202 I HA 0.207 4.377 4.170 -0.001 0.000 0.284 202 I C 0.159 176.243 176.117 -0.055 0.000 1.159 202 I CA -0.219 61.094 61.300 0.022 0.000 1.423 202 I CB 0.250 38.264 38.000 0.024 0.000 1.380 202 I HN -0.150 nan 8.210 nan 0.000 0.580 203 K N 6.156 126.461 120.400 -0.158 0.000 2.207 203 K HA 0.451 4.770 4.320 -0.001 0.000 0.255 203 K C -1.933 174.511 176.600 -0.259 0.000 0.941 203 K CA -1.820 54.233 56.287 -0.389 0.000 0.825 203 K CB 1.605 33.927 32.500 -0.296 0.000 1.119 203 K HN 0.264 nan 8.250 nan 0.000 0.430 204 P HA -0.143 nan 4.420 nan 0.000 0.218 204 P C -0.255 177.021 177.300 -0.039 0.000 1.149 204 P CA 0.788 63.855 63.100 -0.054 0.000 0.817 204 P CB 0.369 32.110 31.700 0.068 0.000 0.785 205 L N -0.167 121.026 121.223 -0.050 0.000 2.283 205 L HA 0.426 4.766 4.340 -0.001 0.000 0.281 205 L C 1.064 177.865 176.870 -0.115 0.000 1.033 205 L CA -0.430 54.329 54.840 -0.134 0.000 0.848 205 L CB 0.866 42.801 42.059 -0.206 0.000 1.226 205 L HN -0.048 nan 8.230 nan 0.000 0.429 206 A N 5.496 128.252 122.820 -0.107 0.000 1.898 206 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 206 A C 0.741 178.284 177.584 -0.069 0.000 1.181 206 A CA 1.287 53.280 52.037 -0.072 0.000 0.620 206 A CB -0.087 18.890 19.000 -0.038 0.000 0.819 206 A HN 0.906 nan 8.150 nan 0.000 0.442 207 N N -3.333 115.310 118.700 -0.095 0.000 3.355 207 N HA 0.373 5.113 4.740 -0.001 0.000 0.238 207 N C -1.922 173.503 175.510 -0.143 0.000 1.466 207 N CA -0.605 52.383 53.050 -0.103 0.000 0.882 207 N CB 1.279 39.746 38.487 -0.033 0.000 1.406 207 N HN -0.069 nan 8.380 nan 0.000 0.500 208 V N 0.999 120.820 119.914 -0.155 0.000 2.531 208 V HA 0.491 4.610 4.120 -0.001 0.000 0.301 208 V C -0.390 175.783 176.094 0.131 0.000 1.034 208 V CA -0.587 61.667 62.300 -0.077 0.000 0.865 208 V CB 1.404 33.097 31.823 -0.216 0.000 0.995 208 V HN 0.548 nan 8.190 nan 0.000 0.424 209 I N 5.078 125.742 120.570 0.155 0.000 2.355 209 I HA 0.442 4.611 4.170 -0.001 0.000 0.288 209 I C -0.437 175.865 176.117 0.308 0.000 0.999 209 I CA -0.718 60.734 61.300 0.254 0.000 1.163 209 I CB 1.844 39.973 38.000 0.215 0.000 1.316 209 I HN 0.263 nan 8.210 nan 0.000 0.454 210 V N 6.920 127.067 119.914 0.387 0.000 2.427 210 V HA 0.354 4.474 4.120 -0.001 0.000 0.286 210 V C 0.008 176.262 176.094 0.266 0.000 1.034 210 V CA -0.633 61.846 62.300 0.298 0.000 0.893 210 V CB 1.469 33.441 31.823 0.248 0.000 0.982 210 V HN 0.669 nan 8.190 nan 0.000 0.452 211 N N 2.945 121.734 118.700 0.148 0.000 2.361 211 N HA 0.393 5.132 4.740 -0.001 0.000 0.302 211 N C -1.146 174.403 175.510 0.066 0.000 1.074 211 N CA -0.561 52.525 53.050 0.061 0.000 0.850 211 N CB 2.567 41.046 38.487 -0.013 0.000 1.228 211 N HN 0.712 nan 8.380 nan 0.000 0.491 212 D N 0.342 120.771 120.400 0.048 0.000 2.344 212 D HA 0.286 4.926 4.640 -0.001 0.000 0.239 212 D C 0.710 177.049 176.300 0.063 0.000 1.064 212 D CA -0.455 53.567 54.000 0.037 0.000 0.829 212 D CB 0.804 41.597 40.800 -0.011 0.000 1.129 212 D HN 0.223 nan 8.370 nan 0.000 0.506 213 N N 1.268 120.038 118.700 0.117 0.000 2.043 213 N HA -0.201 4.538 4.740 -0.001 0.000 0.193 213 N C 1.741 177.231 175.510 -0.033 0.000 1.037 213 N CA 1.642 54.826 53.050 0.225 0.000 0.851 213 N CB -0.551 38.145 38.487 0.348 0.000 1.027 213 N HN 0.609 nan 8.380 nan 0.000 0.422 214 T N -0.096 114.417 114.554 -0.069 0.000 2.788 214 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 214 T C 1.067 175.652 174.700 -0.193 0.000 1.044 214 T CA 0.945 62.947 62.100 -0.164 0.000 1.139 214 T CB -0.063 68.745 68.868 -0.101 0.000 0.867 214 T HN 0.233 nan 8.240 nan 0.000 0.454 218 R N 0.719 121.012 120.500 -0.345 0.000 2.073 218 R HA -0.051 4.288 4.340 -0.001 0.000 0.234 218 R C 2.129 178.314 176.300 -0.192 0.000 1.134 218 R CA 1.851 57.811 56.100 -0.233 0.000 0.952 218 R CB -0.218 29.970 30.300 -0.187 0.000 0.850 218 R HN 0.323 nan 8.270 nan 0.000 0.433 219 I N 1.277 121.708 120.570 -0.232 0.000 2.142 219 I HA -0.273 3.897 4.170 -0.001 0.000 0.240 219 I C 2.433 178.484 176.117 -0.110 0.000 1.078 219 I CA 1.452 62.616 61.300 -0.227 0.000 1.343 219 I CB -0.409 37.300 38.000 -0.485 0.000 1.046 219 I HN 0.177 nan 8.210 nan 0.000 0.405 220 I N -1.653 118.885 120.570 -0.053 0.000 3.059 220 I HA -0.030 4.140 4.170 -0.001 0.000 0.270 220 I C 1.726 177.865 176.117 0.038 0.000 1.238 220 I CA 1.185 62.535 61.300 0.083 0.000 1.478 220 I CB -0.528 37.625 38.000 0.255 0.000 1.097 220 I HN 0.248 nan 8.210 nan 0.000 0.455 221 E N 1.608 121.781 120.200 -0.046 0.000 2.400 221 E HA -0.025 4.325 4.350 -0.001 0.000 0.195 221 E C 1.911 178.482 176.600 -0.049 0.000 1.012 221 E CA 0.844 57.212 56.400 -0.052 0.000 0.875 221 E CB 0.262 29.890 29.700 -0.120 0.000 0.859 221 E HN 0.584 nan 8.360 nan 0.000 0.498 222 S N -0.160 115.507 115.700 -0.057 0.000 2.631 222 S HA 0.072 4.542 4.470 -0.001 0.000 0.217 222 S C 0.521 175.109 174.600 -0.020 0.000 0.958 222 S CA -0.162 58.011 58.200 -0.044 0.000 0.920 222 S CB 0.316 63.481 63.200 -0.058 0.000 0.776 222 S HN 0.069 nan 8.310 nan 0.000 0.517 223 Q N 0.084 119.882 119.800 -0.003 0.000 2.553 223 Q HA 0.409 4.748 4.340 -0.001 0.000 0.293 223 Q C -0.961 175.059 176.000 0.032 0.000 1.038 223 Q CA -0.946 54.867 55.803 0.018 0.000 0.777 223 Q CB 0.882 29.639 28.738 0.031 0.000 1.487 223 Q HN 0.034 nan 8.270 nan 0.000 0.426 224 K N -0.472 119.950 120.400 0.036 0.000 3.096 224 K HA -0.172 4.148 4.320 -0.001 0.000 0.266 224 K C -0.583 176.038 176.600 0.035 0.000 1.043 224 K CA 1.050 57.363 56.287 0.042 0.000 0.758 224 K CB -1.952 30.585 32.500 0.061 0.000 1.260 224 K HN 0.816 nan 8.250 nan 0.000 0.481 225 G N -0.378 108.437 108.800 0.024 0.000 5.072 225 G HA2 0.084 4.043 3.960 -0.001 0.000 0.208 225 G HA3 0.084 4.043 3.960 -0.001 0.000 0.208 225 G C 0.314 175.221 174.900 0.011 0.000 0.804 225 G CA 0.185 45.296 45.100 0.018 0.000 0.619 225 G HN 0.112 nan 8.290 nan 0.000 0.427 226 T N 0.207 114.768 114.554 0.012 0.000 3.228 226 T HA 0.030 4.380 4.350 -0.001 0.000 0.261 226 T C 1.991 176.695 174.700 0.006 0.000 1.171 226 T CA 1.669 63.774 62.100 0.008 0.000 1.056 226 T CB -0.164 68.709 68.868 0.009 0.000 0.938 226 T HN 0.629 nan 8.240 nan 0.000 0.539 227 K N -1.279 119.125 120.400 0.007 0.000 2.485 227 K HA 0.325 4.645 4.320 -0.001 0.000 0.200 227 K C 0.993 177.595 176.600 0.003 0.000 1.352 227 K CA 0.543 56.833 56.287 0.006 0.000 0.953 227 K CB 0.662 33.167 32.500 0.008 0.000 1.387 227 K HN 0.168 nan 8.250 nan 0.000 0.512 228 D N -0.584 119.818 120.400 0.003 0.000 3.877 228 D HA 0.042 4.681 4.640 -0.001 0.000 0.447 228 D C -1.052 175.248 176.300 -0.000 0.000 0.389 228 D CA -0.024 53.976 54.000 -0.000 0.000 0.865 228 D CB -0.154 40.646 40.800 0.000 0.000 1.491 228 D HN 0.072 nan 8.370 nan 0.000 0.192 229 L N 1.576 122.802 121.223 0.005 0.000 2.289 229 L HA 0.474 4.813 4.340 -0.001 0.000 0.285 229 L C 0.330 177.206 176.870 0.010 0.000 1.049 229 L CA -0.205 54.639 54.840 0.007 0.000 0.804 229 L CB 0.995 43.064 42.059 0.017 0.000 1.195 229 L HN -0.145 nan 8.230 nan 0.000 0.428 230 K N 2.671 123.072 120.400 0.002 0.000 2.410 230 K HA 0.204 4.524 4.320 -0.001 0.000 0.200 230 K C 0.537 177.149 176.600 0.020 0.000 1.023 230 K CA 0.033 56.324 56.287 0.008 0.000 1.149 230 K CB 0.103 32.599 32.500 -0.006 0.000 0.859 230 K HN 0.602 nan 8.250 nan 0.000 0.514 231 N N 1.081 119.799 118.700 0.029 0.000 2.932 231 N HA -0.332 4.408 4.740 -0.001 0.000 0.227 231 N C 0.220 175.752 175.510 0.037 0.000 0.854 231 N CA 1.602 54.694 53.050 0.070 0.000 1.064 231 N CB -0.804 37.739 38.487 0.093 0.000 1.029 231 N HN 0.470 nan 8.380 nan 0.000 0.619 232 R N -0.911 119.544 120.500 -0.074 0.000 4.004 232 R HA -0.285 4.055 4.340 -0.001 0.000 0.338 232 R C -0.091 175.928 176.300 -0.469 0.000 1.238 232 R CA 2.446 58.386 56.100 -0.268 0.000 1.029 232 R CB -2.450 27.628 30.300 -0.369 0.000 1.451 232 R HN 0.660 nan 8.270 nan 0.000 0.566 233 Y N -0.713 119.612 120.300 0.041 0.000 2.448 233 Y HA 0.334 4.883 4.550 -0.001 0.000 0.257 233 Y C 1.045 176.965 175.900 0.033 0.000 1.089 233 Y CA -0.057 58.062 58.100 0.032 0.000 1.245 233 Y CB 1.070 39.541 38.460 0.019 0.000 1.282 233 Y HN -0.075 nan 8.280 nan 0.000 0.529 234 V N 2.591 122.602 119.914 0.162 0.000 2.446 234 V HA -0.048 4.072 4.120 -0.001 0.000 0.276 234 V C 0.098 176.259 176.094 0.111 0.000 1.030 234 V CA -0.320 62.052 62.300 0.120 0.000 1.033 234 V CB 0.062 31.953 31.823 0.113 0.000 0.993 234 V HN 0.271 nan 8.190 nan 0.000 0.477 235 N N 6.433 125.166 118.700 0.055 0.000 2.416 235 N HA 0.023 4.763 4.740 -0.001 0.000 0.265 235 N C 1.055 176.546 175.510 -0.031 0.000 1.195 235 N CA -0.457 52.574 53.050 -0.031 0.000 0.943 235 N CB 0.342 38.759 38.487 -0.118 0.000 1.115 235 N HN 0.795 nan 8.380 nan 0.000 0.481 236 W N 4.289 125.610 121.300 0.036 0.000 2.350 236 W HA -0.176 4.484 4.660 -0.001 0.000 0.289 236 W C 0.696 177.248 176.519 0.053 0.000 1.215 236 W CA 0.377 57.751 57.345 0.048 0.000 1.236 236 W CB -0.441 29.046 29.460 0.046 0.000 1.130 236 W HN 0.446 nan 8.180 nan 0.000 0.541 237 K N 1.084 120.994 120.400 -0.817 0.000 2.044 237 K HA -0.212 4.107 4.320 -0.001 0.000 0.210 237 K C 2.005 178.457 176.600 -0.245 0.000 1.049 237 K CA 2.519 58.373 56.287 -0.722 0.000 0.927 237 K CB -0.393 31.597 32.500 -0.850 0.000 0.713 237 K HN 0.193 nan 8.250 nan 0.000 0.443 238 E N 0.298 120.385 120.200 -0.189 0.000 2.118 238 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 238 E C 2.003 178.577 176.600 -0.044 0.000 0.992 238 E CA 1.412 57.753 56.400 -0.098 0.000 0.804 238 E CB -0.064 29.591 29.700 -0.076 0.000 0.741 238 E HN 0.071 nan 8.360 nan 0.000 0.458 239 V N 1.251 121.175 119.914 0.018 0.000 2.358 239 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 239 V C 2.302 178.410 176.094 0.024 0.000 1.047 239 V CA 1.806 64.142 62.300 0.061 0.000 1.035 239 V CB -0.714 31.205 31.823 0.159 0.000 0.658 239 V HN 0.322 nan 8.190 nan 0.000 0.452 240 A N 0.498 123.387 122.820 0.115 0.000 1.898 240 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 240 A C 2.094 179.626 177.584 -0.087 0.000 1.181 240 A CA 1.774 53.875 52.037 0.106 0.000 0.620 240 A CB -0.653 18.568 19.000 0.369 0.000 0.819 240 A HN 0.575 nan 8.150 nan 0.000 0.442 241 N N 0.905 119.563 118.700 -0.070 0.000 2.036 241 N HA -0.174 4.565 4.740 -0.001 0.000 0.195 241 N C 1.216 176.653 175.510 -0.122 0.000 1.037 241 N CA 1.748 54.742 53.050 -0.094 0.000 0.855 241 N CB -0.642 37.791 38.487 -0.090 0.000 1.033 241 N HN 0.430 nan 8.380 nan 0.000 0.423 242 D N 0.820 121.152 120.400 -0.114 0.000 2.116 242 D HA -0.109 4.531 4.640 -0.001 0.000 0.193 242 D C 1.613 177.840 176.300 -0.121 0.000 0.998 242 D CA 0.838 54.782 54.000 -0.094 0.000 0.836 242 D CB -0.424 40.339 40.800 -0.062 0.000 0.951 242 D HN 0.303 nan 8.370 nan 0.000 0.449 243 N N 0.183 118.714 118.700 -0.281 0.000 2.142 243 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 243 N C 2.147 177.510 175.510 -0.245 0.000 1.023 243 N CA 1.425 54.201 53.050 -0.455 0.000 0.852 243 N CB 0.022 37.690 38.487 -1.365 0.000 0.998 243 N HN 0.234 nan 8.380 nan 0.000 0.424 244 V N -0.792 118.984 119.914 -0.229 0.000 2.379 244 V HA -0.072 4.048 4.120 -0.001 0.000 0.245 244 V C 2.267 178.469 176.094 0.181 0.000 1.044 244 V CA 1.254 63.540 62.300 -0.023 0.000 1.036 244 V CB -0.786 30.917 31.823 -0.200 0.000 0.664 244 V HN -0.046 nan 8.190 nan 0.000 0.453 245 V N 2.095 122.006 119.914 -0.006 0.000 2.379 245 V HA -0.156 3.963 4.120 -0.001 0.000 0.245 245 V C 3.118 179.225 176.094 0.023 0.000 1.044 245 V CA 2.207 64.406 62.300 -0.168 0.000 1.036 245 V CB -0.529 30.997 31.823 -0.496 0.000 0.664 245 V HN 0.819 nan 8.190 nan 0.000 0.453 246 S N -0.111 115.661 115.700 0.120 0.000 2.368 246 S HA -0.253 4.217 4.470 -0.001 0.000 0.225 246 S C 1.975 176.713 174.600 0.229 0.000 1.030 246 S CA 2.031 60.359 58.200 0.215 0.000 0.999 246 S CB -1.044 62.278 63.200 0.203 0.000 0.844 246 S HN 0.547 nan 8.310 nan 0.000 0.459 247 T N 3.027 117.737 114.554 0.259 0.000 2.699 247 T HA -0.012 4.337 4.350 -0.001 0.000 0.268 247 T C 1.723 176.596 174.700 0.287 0.000 1.036 247 T CA 1.722 64.018 62.100 0.327 0.000 1.147 247 T CB -0.587 68.537 68.868 0.427 0.000 0.862 247 T HN 0.317 nan 8.240 nan 0.000 0.446 248 L N -0.359 121.071 121.223 0.345 0.000 2.072 248 L HA -0.065 4.274 4.340 -0.001 0.000 0.205 248 L C 2.605 179.828 176.870 0.588 0.000 1.079 248 L CA 1.388 56.492 54.840 0.440 0.000 0.752 248 L CB -0.599 41.750 42.059 0.484 0.000 0.906 248 L HN 0.437 nan 8.230 nan 0.000 0.436 249 H N 0.357 119.665 119.070 0.397 0.000 2.353 249 H HA -0.194 4.361 4.556 -0.001 0.000 0.300 249 H C 2.071 177.469 175.328 0.117 0.000 1.090 249 H CA 1.852 58.071 56.048 0.285 0.000 1.327 249 H CB 0.345 29.983 29.762 -0.207 0.000 1.383 249 H HN 0.400 nan 8.280 nan 0.000 0.508 250 E N 0.487 120.683 120.200 -0.008 0.000 2.058 250 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 250 E C 2.462 178.939 176.600 -0.205 0.000 0.997 250 E CA 1.689 58.007 56.400 -0.137 0.000 0.801 250 E CB -0.150 29.553 29.700 0.005 0.000 0.746 250 E HN 0.701 nan 8.360 nan 0.000 0.450 251 I N -1.276 119.228 120.570 -0.109 0.000 2.614 251 I HA -0.170 3.999 4.170 -0.001 0.000 0.258 251 I C 2.076 178.183 176.117 -0.017 0.000 1.189 251 I CA 1.300 62.572 61.300 -0.047 0.000 1.462 251 I CB -0.299 37.692 38.000 -0.016 0.000 1.092 251 I HN 0.038 nan 8.210 nan 0.000 0.442 252 N N 1.727 120.415 118.700 -0.020 0.000 2.135 252 N HA -0.148 4.591 4.740 -0.001 0.000 0.186 252 N C 2.124 177.554 175.510 -0.133 0.000 1.027 252 N CA 1.588 54.570 53.050 -0.113 0.000 0.849 252 N CB -0.069 38.364 38.487 -0.091 0.000 1.002 252 N HN 0.574 nan 8.380 nan 0.000 0.425 253 I N -0.919 119.545 120.570 -0.177 0.000 2.286 253 I HA -0.048 4.121 4.170 -0.001 0.000 0.245 253 I C 1.862 177.878 176.117 -0.168 0.000 1.104 253 I CA 1.029 62.223 61.300 -0.177 0.000 1.397 253 I CB -0.338 37.511 38.000 -0.251 0.000 1.072 253 I HN 0.074 nan 8.210 nan 0.000 0.417 254 I N 1.339 121.765 120.570 -0.240 0.000 2.118 254 I HA -0.179 3.990 4.170 -0.001 0.000 0.241 254 I C -0.211 175.707 176.117 -0.331 0.000 1.070 254 I CA 1.858 62.983 61.300 -0.293 0.000 1.327 254 I CB -1.748 35.820 38.000 -0.720 0.000 1.034 254 I HN 0.223 nan 8.210 nan 0.000 0.405 255 P HA -0.171 nan 4.420 nan 0.000 0.219 255 P C 1.420 178.610 177.300 -0.184 0.000 1.146 255 P CA 1.282 64.221 63.100 -0.268 0.000 0.808 255 P CB 0.001 31.639 31.700 -0.104 0.000 0.779 256 E N -1.184 118.910 120.200 -0.176 0.000 2.230 256 E HA 0.001 4.351 4.350 -0.001 0.000 0.192 256 E C 1.272 177.751 176.600 -0.203 0.000 0.987 256 E CA 0.737 57.037 56.400 -0.167 0.000 0.841 256 E CB -0.217 29.395 29.700 -0.147 0.000 0.783 256 E HN 0.331 nan 8.360 nan 0.000 0.481 257 N N -1.044 117.507 118.700 -0.248 0.000 2.227 257 N HA 0.023 4.763 4.740 -0.001 0.000 0.196 257 N C -0.526 174.567 175.510 -0.695 0.000 1.142 257 N CA 0.125 52.915 53.050 -0.434 0.000 0.887 257 N CB 0.988 39.197 38.487 -0.464 0.000 1.022 257 N HN 0.044 nan 8.380 nan 0.000 0.500 258 Y N -0.002 120.182 120.300 -0.193 0.000 2.425 258 Y HA 0.620 5.170 4.550 -0.001 0.000 0.344 258 Y C 0.681 176.474 175.900 -0.178 0.000 0.969 258 Y CA -0.928 57.065 58.100 -0.177 0.000 1.052 258 Y CB 2.201 40.529 38.460 -0.221 0.000 1.215 258 Y HN -0.184 nan 8.280 nan 0.000 0.451 259 G N 0.144 108.953 108.800 0.014 0.000 2.818 259 G HA2 0.586 4.546 3.960 -0.001 0.000 0.286 259 G HA3 0.586 4.546 3.960 -0.001 0.000 0.286 259 G C -1.478 173.424 174.900 0.002 0.000 1.364 259 G CA -0.890 44.197 45.100 -0.022 0.000 0.938 259 G HN 0.492 nan 8.290 nan 0.000 0.490 260 S N -1.436 114.259 115.700 -0.007 0.000 2.570 260 S HA 0.424 4.893 4.470 -0.001 0.000 0.286 260 S C 0.057 174.661 174.600 0.007 0.000 1.099 260 S CA -0.254 57.949 58.200 0.004 0.000 0.913 260 S CB 1.812 65.013 63.200 0.003 0.000 1.085 260 S HN 0.683 nan 8.310 nan 0.000 0.480 261 D N 2.328 122.737 120.400 0.015 0.000 2.336 261 D HA 0.070 4.710 4.640 -0.001 0.000 0.229 261 D C 0.597 176.907 176.300 0.017 0.000 1.061 261 D CA 0.469 54.478 54.000 0.014 0.000 0.875 261 D CB -0.050 40.762 40.800 0.019 0.000 0.904 261 D HN 0.333 nan 8.370 nan 0.000 0.525 262 N N -0.555 118.157 118.700 0.020 0.000 2.683 262 N HA 0.100 4.840 4.740 -0.001 0.000 0.135 262 N C -1.088 174.439 175.510 0.029 0.000 1.546 262 N CA 0.085 53.151 53.050 0.027 0.000 1.140 262 N CB 0.542 39.051 38.487 0.037 0.000 1.077 262 N HN -0.146 nan 8.380 nan 0.000 0.390 263 V N 1.371 121.312 119.914 0.045 0.000 2.348 263 V HA 0.368 4.487 4.120 -0.001 0.000 0.270 263 V C 0.062 176.183 176.094 0.046 0.000 1.037 263 V CA -0.548 61.785 62.300 0.055 0.000 0.872 263 V CB 0.456 32.336 31.823 0.095 0.000 1.002 263 V HN 0.493 nan 8.190 nan 0.000 0.464 264 T N 5.259 119.826 114.554 0.022 0.000 2.767 264 T HA 0.417 4.766 4.350 -0.001 0.000 0.288 264 T C -0.856 173.853 174.700 0.015 0.000 0.963 264 T CA -0.232 61.870 62.100 0.004 0.000 1.019 264 T CB 0.116 68.967 68.868 -0.029 0.000 0.923 264 T HN 0.533 nan 8.240 nan 0.000 0.468 265 Y N 5.002 125.237 120.300 -0.108 0.000 2.350 265 Y HA 0.361 4.910 4.550 -0.001 0.000 0.340 265 Y C 0.272 176.085 175.900 -0.144 0.000 1.006 265 Y CA -0.468 57.568 58.100 -0.106 0.000 1.166 265 Y CB 0.538 38.960 38.460 -0.063 0.000 1.168 265 Y HN 0.624 nan 8.280 nan 0.000 0.502 266 D N 7.679 127.849 120.400 -0.382 0.000 2.277 266 D HA 0.193 4.832 4.640 -0.001 0.000 0.250 266 D C -1.673 174.469 176.300 -0.264 0.000 1.032 266 D CA -1.711 52.129 54.000 -0.266 0.000 0.947 266 D CB 1.691 42.348 40.800 -0.239 0.000 1.159 266 D HN 0.319 nan 8.370 nan 0.000 0.460 267 P HA -0.224 nan 4.420 nan 0.000 0.218 267 P C 1.418 178.624 177.300 -0.157 0.000 1.154 267 P CA 1.836 64.851 63.100 -0.141 0.000 0.872 267 P CB 0.121 31.740 31.700 -0.134 0.000 0.790 268 S N -1.317 114.276 115.700 -0.180 0.000 2.382 268 S HA -0.178 4.291 4.470 -0.001 0.000 0.228 268 S C 1.716 176.196 174.600 -0.200 0.000 1.027 268 S CA 1.400 59.502 58.200 -0.164 0.000 0.991 268 S CB -1.251 61.860 63.200 -0.147 0.000 0.823 268 S HN 0.107 nan 8.310 nan 0.000 0.469 269 D N 1.475 121.672 120.400 -0.338 0.000 2.117 269 D HA -0.041 4.598 4.640 -0.001 0.000 0.197 269 D C 1.924 178.089 176.300 -0.225 0.000 0.987 269 D CA 1.000 54.732 54.000 -0.446 0.000 0.829 269 D CB -0.420 39.735 40.800 -1.074 0.000 0.961 269 D HN 0.364 nan 8.370 nan 0.000 0.460 270 L N 1.178 122.337 121.223 -0.107 0.000 2.017 270 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 270 L C 2.155 179.032 176.870 0.012 0.000 1.073 270 L CA 1.189 56.096 54.840 0.113 0.000 0.745 270 L CB -0.453 41.696 42.059 0.150 0.000 0.894 270 L HN -0.083 nan 8.230 nan 0.000 0.432 271 I N 0.001 120.541 120.570 -0.051 0.000 2.118 271 I HA -0.354 3.816 4.170 -0.001 0.000 0.241 271 I C 2.450 178.546 176.117 -0.035 0.000 1.070 271 I CA 1.640 62.907 61.300 -0.055 0.000 1.327 271 I CB -1.462 36.490 38.000 -0.079 0.000 1.034 271 I HN 0.356 nan 8.210 nan 0.000 0.405 272 K N 0.513 120.883 120.400 -0.050 0.000 2.020 272 K HA -0.198 4.122 4.320 -0.001 0.000 0.212 272 K C 2.234 178.827 176.600 -0.013 0.000 1.050 272 K CA 1.279 57.543 56.287 -0.037 0.000 0.929 272 K CB -0.416 32.048 32.500 -0.060 0.000 0.714 272 K HN 0.276 nan 8.250 nan 0.000 0.443 273 L N 1.056 122.278 121.223 -0.001 0.000 2.083 273 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 273 L C 2.076 178.965 176.870 0.030 0.000 1.083 273 L CA 1.308 56.161 54.840 0.021 0.000 0.752 273 L CB -0.069 42.020 42.059 0.049 0.000 0.899 273 L HN 0.279 nan 8.230 nan 0.000 0.433 274 L N -1.364 119.881 121.223 0.036 0.000 2.446 274 L HA -0.056 4.283 4.340 -0.001 0.000 0.219 274 L C 2.392 179.283 176.870 0.034 0.000 1.116 274 L CA 0.946 55.818 54.840 0.054 0.000 0.844 274 L CB -0.052 42.064 42.059 0.096 0.000 0.970 274 L HN 0.342 nan 8.230 nan 0.000 0.457 275 S N -0.834 114.874 115.700 0.013 0.000 2.564 275 S HA 0.032 4.501 4.470 -0.001 0.000 0.231 275 S C 1.730 176.322 174.600 -0.013 0.000 1.067 275 S CA -0.092 58.106 58.200 -0.003 0.000 0.908 275 S CB -0.046 63.148 63.200 -0.009 0.000 0.809 275 S HN 0.408 nan 8.310 nan 0.000 0.491 276 I N 0.384 120.953 120.570 -0.002 0.000 2.731 276 I HA 0.329 4.498 4.170 -0.001 0.000 0.260 276 I C -1.318 174.805 176.117 0.010 0.000 1.138 276 I CA -0.081 61.221 61.300 0.003 0.000 1.461 276 I CB -1.037 36.972 38.000 0.015 0.000 1.128 276 I HN 0.054 nan 8.210 nan 0.000 0.438 277 P HA -0.040 nan 4.420 nan 0.000 0.216 277 P C 1.253 178.563 177.300 0.017 0.000 1.150 277 P CA 2.700 65.821 63.100 0.034 0.000 0.837 277 P CB -0.221 31.509 31.700 0.051 0.000 0.786 278 G N -1.877 106.915 108.800 -0.012 0.000 2.159 278 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.256 278 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.256 278 G C 0.373 175.235 174.900 -0.064 0.000 0.977 278 G CA 0.363 45.438 45.100 -0.042 0.000 0.652 278 G HN 0.358 nan 8.290 nan 0.000 0.531 279 R N -1.828 118.635 120.500 -0.062 0.000 3.404 279 R HA 0.701 5.040 4.340 -0.001 0.000 0.243 279 R C -0.428 175.783 176.300 -0.148 0.000 1.474 279 R CA -1.080 54.942 56.100 -0.131 0.000 1.018 279 R CB 0.140 30.441 30.300 0.001 0.000 1.568 279 R HN 0.027 nan 8.270 nan 0.000 0.498 280 F N 1.689 121.670 119.950 0.052 0.000 2.538 280 F HA 0.256 4.783 4.527 -0.001 0.000 0.371 280 F C 0.265 176.075 175.800 0.017 0.000 1.087 280 F CA 0.221 58.258 58.000 0.061 0.000 1.250 280 F CB 0.310 39.375 39.000 0.110 0.000 1.110 280 F HN 0.106 nan 8.300 nan 0.000 0.570 281 L N 2.917 124.250 121.223 0.182 0.000 2.362 281 L HA 0.674 5.014 4.340 -0.001 0.000 0.271 281 L C -0.373 176.486 176.870 -0.019 0.000 1.002 281 L CA -0.102 54.774 54.840 0.060 0.000 0.818 281 L CB 2.203 44.294 42.059 0.054 0.000 1.298 281 L HN 0.637 nan 8.230 nan 0.000 0.420 282 T N 4.152 118.640 114.554 -0.110 0.000 2.901 282 T HA 0.719 5.068 4.350 -0.001 0.000 0.293 282 T C -1.172 173.496 174.700 -0.054 0.000 1.084 282 T CA -0.433 61.606 62.100 -0.100 0.000 1.008 282 T CB 1.292 69.964 68.868 -0.327 0.000 1.170 282 T HN 0.444 nan 8.240 nan 0.000 0.509 283 I N 1.638 122.140 120.570 -0.114 0.000 2.534 283 I HA 0.509 4.679 4.170 -0.001 0.000 0.288 283 I C 0.333 176.462 176.117 0.020 0.000 1.077 283 I CA -0.982 60.201 61.300 -0.195 0.000 1.051 283 I CB 2.244 39.886 38.000 -0.596 0.000 1.234 283 I HN 0.742 nan 8.210 nan 0.000 0.425 284 G N 4.630 113.459 108.800 0.049 0.000 2.335 284 G HA2 0.422 4.381 3.960 -0.001 0.000 0.314 284 G HA3 0.422 4.381 3.960 -0.001 0.000 0.314 284 G C -0.806 174.099 174.900 0.008 0.000 1.129 284 G CA -0.468 44.680 45.100 0.080 0.000 0.912 284 G HN 0.557 nan 8.290 nan 0.000 0.443 285 K N 1.922 122.348 120.400 0.043 0.000 2.334 285 K HA 0.603 4.922 4.320 -0.001 0.000 0.265 285 K C -0.450 176.094 176.600 -0.093 0.000 1.039 285 K CA -0.600 55.603 56.287 -0.139 0.000 0.920 285 K CB 1.003 33.473 32.500 -0.051 0.000 1.160 285 K HN 0.459 nan 8.250 nan 0.000 0.451 286 A N 5.766 128.489 122.820 -0.162 0.000 2.285 286 A HA 0.355 4.674 4.320 -0.001 0.000 0.310 286 A C -0.513 177.046 177.584 -0.042 0.000 1.266 286 A CA -1.019 50.990 52.037 -0.047 0.000 0.832 286 A CB 0.487 19.485 19.000 -0.003 0.000 1.163 286 A HN 0.870 nan 8.150 nan 0.000 0.499 287 R N 2.582 123.098 120.500 0.026 0.000 2.390 287 R HA 0.508 4.848 4.340 -0.001 0.000 0.291 287 R C -0.774 175.628 176.300 0.169 0.000 1.070 287 R CA -0.252 55.920 56.100 0.119 0.000 1.014 287 R CB 0.912 31.301 30.300 0.148 0.000 1.007 287 R HN 0.672 nan 8.270 nan 0.000 0.466 288 I N 1.895 122.634 120.570 0.282 0.000 2.437 288 I HA 0.337 4.506 4.170 -0.001 0.000 0.279 288 I C 0.019 176.416 176.117 0.467 0.000 1.028 288 I CA -0.333 61.175 61.300 0.348 0.000 1.142 288 I CB 1.672 39.933 38.000 0.435 0.000 1.266 288 I HN 0.841 nan 8.210 nan 0.000 0.461 289 A N 7.327 130.282 122.820 0.224 0.000 2.035 289 A HA 0.288 4.607 4.320 -0.001 0.000 0.208 289 A C 0.825 178.257 177.584 -0.254 0.000 1.206 289 A CA 0.212 52.273 52.037 0.040 0.000 0.773 289 A CB 0.193 19.161 19.000 -0.052 0.000 0.878 289 A HN 0.600 nan 8.150 nan 0.000 0.469 290 K N 1.051 121.372 120.400 -0.131 0.000 2.310 290 K HA 0.265 4.585 4.320 -0.001 0.000 0.290 290 K C -1.303 175.181 176.600 -0.194 0.000 1.077 290 K CA 0.024 56.176 56.287 -0.225 0.000 0.922 290 K CB 0.125 32.535 32.500 -0.149 0.000 1.057 290 K HN 0.436 nan 8.250 nan 0.000 0.479 291 F N 3.959 123.638 119.950 -0.452 0.000 2.661 291 F HA 0.015 4.542 4.527 -0.001 0.000 0.356 291 F C 0.306 175.258 175.800 -1.414 0.000 1.244 291 F CA -0.779 56.535 58.000 -1.144 0.000 1.290 291 F CB -0.152 38.303 39.000 -0.909 0.000 1.677 291 F HN 0.540 nan 8.300 nan 0.000 0.649 292 D N -0.665 119.220 120.400 -0.857 0.000 2.661 292 D HA 0.271 4.910 4.640 -0.001 0.000 0.228 292 D C 0.491 176.667 176.300 -0.207 0.000 1.183 292 D CA -0.806 52.898 54.000 -0.493 0.000 0.844 292 D CB 1.025 41.562 40.800 -0.439 0.000 1.555 292 D HN 0.067 nan 8.370 nan 0.000 0.453 293 L N 0.350 121.615 121.223 0.071 0.000 2.013 293 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 293 L C 2.415 179.323 176.870 0.062 0.000 1.073 293 L CA 1.662 56.597 54.840 0.158 0.000 0.753 293 L CB -1.007 41.155 42.059 0.172 0.000 0.890 293 L HN 0.609 nan 8.230 nan 0.000 0.432 294 H N -1.165 117.957 119.070 0.085 0.000 2.352 294 H HA -0.082 4.474 4.556 -0.001 0.000 0.299 294 H C 2.260 177.624 175.328 0.061 0.000 1.097 294 H CA 1.617 57.699 56.048 0.057 0.000 1.311 294 H CB -0.862 28.921 29.762 0.034 0.000 1.377 294 H HN 0.245 nan 8.280 nan 0.000 0.504 295 S N 1.592 117.185 115.700 -0.178 0.000 2.383 295 S HA -0.028 4.441 4.470 -0.001 0.000 0.227 295 S C 2.312 176.933 174.600 0.034 0.000 1.026 295 S CA 0.633 58.804 58.200 -0.049 0.000 0.981 295 S CB -0.323 62.809 63.200 -0.113 0.000 0.818 295 S HN 0.273 nan 8.310 nan 0.000 0.472 296 L N 1.555 122.815 121.223 0.063 0.000 1.970 296 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 296 L C 2.717 179.653 176.870 0.110 0.000 1.071 296 L CA 1.968 56.900 54.840 0.153 0.000 0.751 296 L CB -0.548 41.653 42.059 0.236 0.000 0.889 296 L HN 0.415 nan 8.230 nan 0.000 0.432 297 E N -0.031 120.225 120.200 0.093 0.000 2.058 297 E HA -0.272 4.078 4.350 -0.001 0.000 0.194 297 E C 1.812 178.459 176.600 0.077 0.000 0.997 297 E CA 1.895 58.342 56.400 0.077 0.000 0.801 297 E CB -0.094 29.652 29.700 0.077 0.000 0.746 297 E HN 0.615 nan 8.360 nan 0.000 0.450 298 N N -0.392 118.356 118.700 0.080 0.000 2.084 298 N HA -0.116 4.624 4.740 -0.001 0.000 0.190 298 N C 1.983 177.533 175.510 0.067 0.000 1.030 298 N CA 1.352 54.446 53.050 0.073 0.000 0.849 298 N CB -0.002 38.530 38.487 0.075 0.000 1.012 298 N HN 0.050 nan 8.380 nan 0.000 0.423 299 S N 1.129 116.870 115.700 0.069 0.000 2.382 299 S HA -0.054 4.416 4.470 -0.001 0.000 0.228 299 S C 2.015 176.649 174.600 0.056 0.000 1.027 299 S CA 0.748 58.986 58.200 0.065 0.000 0.991 299 S CB -0.253 62.993 63.200 0.077 0.000 0.823 299 S HN 0.265 nan 8.310 nan 0.000 0.469 300 I N 1.612 122.214 120.570 0.054 0.000 2.179 300 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 300 I C 2.468 178.594 176.117 0.015 0.000 1.088 300 I CA 1.284 62.599 61.300 0.024 0.000 1.357 300 I CB -0.311 37.698 38.000 0.014 0.000 1.051 300 I HN 0.220 nan 8.210 nan 0.000 0.409 301 K N 0.530 120.969 120.400 0.065 0.000 2.057 301 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 301 K C 2.295 178.954 176.600 0.097 0.000 1.049 301 K CA 1.325 57.687 56.287 0.125 0.000 0.931 301 K CB -0.175 32.409 32.500 0.141 0.000 0.714 301 K HN 0.252 nan 8.250 nan 0.000 0.440 302 R N 0.697 121.239 120.500 0.070 0.000 2.083 302 R HA -0.133 4.206 4.340 -0.001 0.000 0.237 302 R C 2.675 179.013 176.300 0.064 0.000 1.137 302 R CA 1.909 58.044 56.100 0.059 0.000 0.951 302 R CB -0.469 29.859 30.300 0.046 0.000 0.851 302 R HN 0.279 nan 8.270 nan 0.000 0.434 303 S N 0.731 116.469 115.700 0.063 0.000 2.387 303 S HA -0.152 4.317 4.470 -0.001 0.000 0.230 303 S C 1.954 176.623 174.600 0.115 0.000 1.035 303 S CA 1.202 59.454 58.200 0.087 0.000 1.014 303 S CB -0.356 62.880 63.200 0.059 0.000 0.836 303 S HN 0.253 nan 8.310 nan 0.000 0.466 304 L N 0.616 121.876 121.223 0.062 0.000 2.127 304 L HA 0.118 4.457 4.340 -0.001 0.000 0.203 304 L C 2.221 179.239 176.870 0.246 0.000 1.080 304 L CA 1.191 56.080 54.840 0.082 0.000 0.768 304 L CB -0.326 41.526 42.059 -0.346 0.000 0.924 304 L HN 0.263 nan 8.230 nan 0.000 0.444 305 D N -0.601 119.919 120.400 0.200 0.000 2.301 305 D HA -0.013 4.626 4.640 -0.001 0.000 0.206 305 D C 0.783 177.166 176.300 0.139 0.000 0.979 305 D CA 0.773 54.911 54.000 0.229 0.000 0.874 305 D CB 0.588 41.506 40.800 0.197 0.000 0.968 305 D HN 0.246 nan 8.370 nan 0.000 0.510 306 E N 0.592 120.845 120.200 0.088 0.000 3.428 306 E HA 0.298 4.648 4.350 -0.001 0.000 0.191 306 E C 0.340 176.918 176.600 -0.037 0.000 0.980 306 E CA -0.204 56.204 56.400 0.013 0.000 1.305 306 E CB 1.386 31.081 29.700 -0.008 0.000 1.105 306 E HN 0.026 nan 8.360 nan 0.000 0.455 307 G N -0.718 108.095 108.800 0.023 0.000 2.705 307 G HA2 0.378 4.337 3.960 -0.001 0.000 0.299 307 G HA3 0.378 4.337 3.960 -0.001 0.000 0.299 307 G C 0.308 175.182 174.900 -0.044 0.000 1.315 307 G CA -0.644 44.458 45.100 0.003 0.000 1.045 307 G HN 0.017 nan 8.290 nan 0.000 0.517 308 F N -1.129 118.886 119.950 0.107 0.000 2.333 308 F HA 0.065 4.592 4.527 -0.001 0.000 0.300 308 F C 1.744 177.404 175.800 -0.233 0.000 1.083 308 F CA 1.137 59.092 58.000 -0.075 0.000 1.395 308 F CB -0.055 38.852 39.000 -0.155 0.000 1.056 308 F HN 0.225 nan 8.300 nan 0.000 0.529 309 F N -0.923 119.195 119.950 0.281 0.000 2.695 309 F HA 0.181 4.707 4.527 -0.001 0.000 0.303 309 F C 1.000 176.969 175.800 0.281 0.000 1.091 309 F CA -0.306 57.853 58.000 0.265 0.000 1.300 309 F CB -0.378 38.772 39.000 0.249 0.000 1.071 309 F HN -0.375 nan 8.300 nan 0.000 0.578 310 S N 0.898 116.787 115.700 0.315 0.000 2.548 310 S HA 0.574 5.043 4.470 -0.001 0.000 0.277 310 S C 0.620 175.265 174.600 0.076 0.000 1.315 310 S CA -0.058 58.298 58.200 0.260 0.000 1.050 310 S CB 1.305 64.615 63.200 0.183 0.000 0.918 310 S HN 0.248 nan 8.310 nan 0.000 0.497 311 A N 2.290 125.051 122.820 -0.099 0.000 3.066 311 A HA 0.447 4.766 4.320 -0.001 0.000 0.194 311 A C -0.031 177.346 177.584 -0.346 0.000 0.972 311 A CA -0.642 51.225 52.037 -0.283 0.000 1.183 311 A CB -0.604 18.154 19.000 -0.403 0.000 1.269 311 A HN 0.862 nan 8.150 nan 0.000 0.567 312 E N 1.381 121.491 120.200 -0.150 0.000 2.228 312 E HA -0.210 4.139 4.350 -0.001 0.000 0.213 312 E C -0.277 176.203 176.600 -0.199 0.000 1.282 312 E CA 0.623 56.971 56.400 -0.088 0.000 0.707 312 E CB -1.479 28.179 29.700 -0.069 0.000 1.150 312 E HN 0.788 nan 8.360 nan 0.000 0.362 313 H N 0.884 119.798 119.070 -0.260 0.000 2.771 313 H HA 0.053 4.609 4.556 -0.001 0.000 0.364 313 H C 0.904 175.908 175.328 -0.541 0.000 1.133 313 H CA 0.462 56.197 56.048 -0.522 0.000 1.423 313 H CB 0.601 29.835 29.762 -0.881 0.000 1.425 313 H HN 0.312 nan 8.280 nan 0.000 0.606 314 Q N 3.582 123.253 119.800 -0.216 0.000 3.006 314 Q HA 0.063 4.402 4.340 -0.001 0.000 0.260 314 Q C 0.643 176.582 176.000 -0.101 0.000 1.356 314 Q CA -0.300 55.440 55.803 -0.105 0.000 1.070 314 Q CB -0.070 28.644 28.738 -0.040 0.000 1.507 314 Q HN 0.558 nan 8.270 nan 0.000 0.568 315 F N 0.911 120.860 119.950 -0.003 0.000 2.120 315 F HA -0.257 4.270 4.527 -0.001 0.000 0.300 315 F C 1.801 177.533 175.800 -0.113 0.000 1.095 315 F CA 1.205 59.118 58.000 -0.145 0.000 1.249 315 F CB 0.005 38.875 39.000 -0.218 0.000 0.995 315 F HN 0.375 nan 8.300 nan 0.000 0.480 316 E N -0.903 119.376 120.200 0.131 0.000 2.233 316 E HA -0.211 4.138 4.350 -0.001 0.000 0.199 316 E C 1.952 178.594 176.600 0.070 0.000 1.004 316 E CA 1.693 58.136 56.400 0.072 0.000 0.819 316 E CB -0.844 28.887 29.700 0.052 0.000 0.738 316 E HN 0.190 nan 8.360 nan 0.000 0.478 317 T N -0.633 113.963 114.554 0.070 0.000 3.086 317 T HA 0.368 4.717 4.350 -0.001 0.000 0.250 317 T C 0.417 175.181 174.700 0.107 0.000 1.074 317 T CA 0.251 62.397 62.100 0.077 0.000 0.988 317 T CB -0.194 68.712 68.868 0.063 0.000 0.988 317 T HN 0.250 nan 8.240 nan 0.000 0.530 318 A N 1.810 124.711 122.820 0.135 0.000 2.531 318 A HA 0.477 4.796 4.320 -0.001 0.000 0.236 318 A C 0.984 178.690 177.584 0.203 0.000 1.062 318 A CA 0.082 52.243 52.037 0.206 0.000 0.760 318 A CB 0.022 19.232 19.000 0.350 0.000 0.995 318 A HN 0.537 nan 8.150 nan 0.000 0.501 322 G N -0.309 108.392 108.800 -0.164 0.000 2.645 322 G HA2 0.834 4.793 3.960 -0.001 0.000 0.292 322 G HA3 0.834 4.793 3.960 -0.001 0.000 0.292 322 G C -0.671 174.039 174.900 -0.317 0.000 1.415 322 G CA -0.411 44.575 45.100 -0.190 0.000 0.785 322 G HN 2.083 nan 8.290 nan 0.000 0.483 323 G N -1.884 106.398 108.800 -0.863 0.000 2.356 323 G HA2 0.658 4.617 3.960 -0.001 0.000 0.288 323 G HA3 0.658 4.617 3.960 -0.001 0.000 0.288 323 G C -1.484 172.238 174.900 -1.962 0.000 1.302 323 G CA 0.143 44.381 45.100 -1.437 0.000 0.887 323 G HN 1.986 nan 8.290 nan 0.000 0.521 324 F N -2.173 116.826 119.950 -1.585 0.000 2.708 324 F HA 0.629 5.156 4.527 -0.001 0.000 0.309 324 F C -0.613 174.854 175.800 -0.555 0.000 1.120 324 F CA -1.482 55.828 58.000 -1.150 0.000 0.978 324 F CB 1.195 39.771 39.000 -0.706 0.000 1.283 324 F HN 0.497 nan 8.300 nan 0.000 0.439 325 V N 3.009 122.873 119.914 -0.084 0.000 2.364 325 V HA 0.303 4.422 4.120 -0.001 0.000 0.272 325 V C 0.063 176.017 176.094 -0.233 0.000 1.036 325 V CA -0.601 61.662 62.300 -0.063 0.000 0.880 325 V CB 1.340 33.137 31.823 -0.044 0.000 0.991 325 V HN 0.804 nan 8.190 nan 0.000 0.460 326 L N 6.957 127.970 121.223 -0.350 0.000 2.363 326 L HA 0.455 4.794 4.340 -0.001 0.000 0.286 326 L C 0.291 176.656 176.870 -0.841 0.000 1.106 326 L CA -0.214 54.193 54.840 -0.721 0.000 0.859 326 L CB 0.442 41.852 42.059 -1.082 0.000 1.223 326 L HN 0.828 nan 8.230 nan 0.000 0.446 327 R N 5.075 125.234 120.500 -0.567 0.000 2.740 327 R HA 0.678 5.017 4.340 -0.001 0.000 0.282 327 R C -2.828 173.503 176.300 0.053 0.000 0.969 327 R CA -2.357 53.487 56.100 -0.427 0.000 0.918 327 R CB 0.157 29.985 30.300 -0.787 0.000 1.175 327 R HN 0.153 nan 8.270 nan 0.000 0.464 328 P HA -0.021 nan 4.420 nan 0.000 0.266 328 P C -0.497 176.893 177.300 0.149 0.000 1.195 328 P CA -0.113 63.119 63.100 0.220 0.000 0.768 328 P CB 0.731 32.576 31.700 0.242 0.000 0.838 329 S N 1.874 117.651 115.700 0.129 0.000 2.560 329 S HA 0.034 4.503 4.470 -0.001 0.000 0.284 329 S C 0.816 175.480 174.600 0.106 0.000 1.327 329 S CA -0.323 57.938 58.200 0.101 0.000 1.055 329 S CB -0.433 62.817 63.200 0.083 0.000 0.868 329 S HN 0.599 nan 8.310 nan 0.000 0.506 330 N N -0.317 118.441 118.700 0.098 0.000 2.741 330 N HA -0.177 4.562 4.740 -0.001 0.000 0.250 330 N C -0.172 175.414 175.510 0.128 0.000 1.115 330 N CA 0.931 54.040 53.050 0.098 0.000 0.724 330 N CB -1.406 37.130 38.487 0.082 0.000 1.090 330 N HN 1.021 nan 8.380 nan 0.000 0.558 331 A N 0.393 123.307 122.820 0.156 0.000 2.279 331 A HA 0.295 4.614 4.320 -0.001 0.000 0.306 331 A C 1.068 178.740 177.584 0.146 0.000 1.300 331 A CA -0.405 51.745 52.037 0.188 0.000 0.925 331 A CB 0.498 19.628 19.000 0.217 0.000 1.152 331 A HN 0.080 nan 8.150 nan 0.000 0.544 332 D N 1.804 122.282 120.400 0.131 0.000 2.221 332 D HA -0.170 4.469 4.640 -0.001 0.000 0.204 332 D C 1.261 177.588 176.300 0.045 0.000 0.982 332 D CA 1.323 55.375 54.000 0.088 0.000 0.857 332 D CB -0.107 40.749 40.800 0.094 0.000 0.934 332 D HN 0.688 nan 8.370 nan 0.000 0.475 333 F N 0.211 120.065 119.950 -0.160 0.000 2.171 333 F HA -0.150 4.376 4.527 -0.001 0.000 0.300 333 F C 1.345 176.834 175.800 -0.520 0.000 1.090 333 F CA 1.066 58.836 58.000 -0.384 0.000 1.293 333 F CB -0.151 38.491 39.000 -0.596 0.000 1.013 333 F HN -0.172 nan 8.300 nan 0.000 0.486 334 F N 0.296 120.152 119.950 -0.157 0.000 2.660 334 F HA 0.244 4.771 4.527 -0.001 0.000 0.297 334 F C 1.134 176.864 175.800 -0.117 0.000 1.132 334 F CA 0.085 57.971 58.000 -0.191 0.000 1.372 334 F CB -0.270 38.650 39.000 -0.135 0.000 1.003 334 F HN -0.150 nan 8.300 nan 0.000 0.524 335 K N -0.979 119.421 120.400 0.000 0.000 2.447 335 K HA 0.077 4.397 4.320 -0.001 0.000 0.205 335 K C -0.152 176.416 176.600 -0.053 0.000 1.059 335 K CA -0.107 56.181 56.287 0.002 0.000 1.065 335 K CB 0.800 33.317 32.500 0.028 0.000 0.885 335 K HN -0.063 nan 8.250 nan 0.000 0.545 336 D N 1.272 121.586 120.400 -0.144 0.000 2.232 336 D HA 0.027 4.666 4.640 -0.001 0.000 0.242 336 D C 0.737 176.934 176.300 -0.171 0.000 1.093 336 D CA -0.088 53.813 54.000 -0.165 0.000 0.845 336 D CB 2.245 42.898 40.800 -0.245 0.000 1.124 336 D HN -0.200 nan 8.370 nan 0.000 0.467 337 V N 4.699 124.551 119.914 -0.104 0.000 2.809 337 V HA -0.210 3.910 4.120 -0.001 0.000 0.256 337 V C 1.473 177.507 176.094 -0.100 0.000 1.080 337 V CA 1.513 63.764 62.300 -0.082 0.000 1.102 337 V CB -0.356 31.441 31.823 -0.045 0.000 0.705 337 V HN 0.466 nan 8.190 nan 0.000 0.475 338 N N -0.203 118.426 118.700 -0.118 0.000 2.188 338 N HA -0.129 4.611 4.740 -0.001 0.000 0.184 338 N C 1.776 177.180 175.510 -0.176 0.000 1.018 338 N CA 1.963 54.945 53.050 -0.114 0.000 0.858 338 N CB -0.521 37.915 38.487 -0.086 0.000 0.989 338 N HN 0.453 nan 8.380 nan 0.000 0.426 339 T N 0.462 114.820 114.554 -0.326 0.000 2.701 339 T HA -0.156 4.193 4.350 -0.001 0.000 0.263 339 T C 1.656 176.211 174.700 -0.242 0.000 1.040 339 T CA 1.119 62.941 62.100 -0.464 0.000 1.147 339 T CB -0.315 67.971 68.868 -0.970 0.000 0.865 339 T HN 0.345 nan 8.240 nan 0.000 0.426 340 E N 1.226 121.320 120.200 -0.177 0.000 2.049 340 E HA -0.253 4.097 4.350 -0.001 0.000 0.198 340 E C 2.001 178.549 176.600 -0.086 0.000 1.007 340 E CA 1.430 57.778 56.400 -0.087 0.000 0.809 340 E CB -0.137 29.534 29.700 -0.048 0.000 0.749 340 E HN 0.318 nan 8.360 nan 0.000 0.450 341 N N 0.429 119.080 118.700 -0.082 0.000 2.205 341 N HA -0.184 4.556 4.740 -0.001 0.000 0.186 341 N C 1.871 177.339 175.510 -0.069 0.000 1.015 341 N CA 1.043 54.054 53.050 -0.066 0.000 0.862 341 N CB -0.428 38.028 38.487 -0.052 0.000 0.986 341 N HN 0.097 nan 8.380 nan 0.000 0.429 342 R N 1.193 121.646 120.500 -0.078 0.000 2.073 342 R HA 0.173 4.512 4.340 -0.001 0.000 0.229 342 R C 2.113 178.374 176.300 -0.065 0.000 1.120 342 R CA 0.687 56.753 56.100 -0.056 0.000 0.967 342 R CB -0.594 29.680 30.300 -0.042 0.000 0.862 342 R HN 0.207 nan 8.270 nan 0.000 0.436 343 I N 0.032 120.543 120.570 -0.099 0.000 2.142 343 I HA -0.285 3.885 4.170 -0.001 0.000 0.240 343 I C 2.641 178.635 176.117 -0.205 0.000 1.078 343 I CA 1.463 62.666 61.300 -0.162 0.000 1.343 343 I CB -0.372 37.491 38.000 -0.227 0.000 1.046 343 I HN 0.208 nan 8.210 nan 0.000 0.405 344 R N 1.190 121.580 120.500 -0.183 0.000 2.096 344 R HA -0.214 4.125 4.340 -0.001 0.000 0.240 344 R C 2.023 178.258 176.300 -0.108 0.000 1.139 344 R CA 2.375 58.378 56.100 -0.161 0.000 0.952 344 R CB -0.407 29.829 30.300 -0.105 0.000 0.854 344 R HN 0.490 nan 8.270 nan 0.000 0.436 345 N N -1.229 117.426 118.700 -0.075 0.000 2.166 345 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 345 N C 1.455 176.947 175.510 -0.030 0.000 1.019 345 N CA 1.669 54.690 53.050 -0.048 0.000 0.856 345 N CB -0.021 38.444 38.487 -0.037 0.000 0.993 345 N HN 0.222 nan 8.380 nan 0.000 0.426 346 T N 1.283 115.825 114.554 -0.021 0.000 2.737 346 T HA -0.000 4.349 4.350 -0.001 0.000 0.265 346 T C 1.937 176.709 174.700 0.119 0.000 1.038 346 T CA 0.677 62.799 62.100 0.037 0.000 1.144 346 T CB -0.187 68.701 68.868 0.033 0.000 0.866 346 T HN 0.146 nan 8.240 nan 0.000 0.434 347 L N 0.806 122.052 121.223 0.039 0.000 2.141 347 L HA 0.025 4.365 4.340 -0.001 0.000 0.209 347 L C 2.944 179.899 176.870 0.142 0.000 1.094 347 L CA 1.099 56.009 54.840 0.115 0.000 0.763 347 L CB -0.917 41.098 42.059 -0.074 0.000 0.908 347 L HN 0.355 nan 8.230 nan 0.000 0.437 348 G N -0.483 108.328 108.800 0.018 0.000 2.470 348 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.220 348 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.220 348 G C 1.412 176.290 174.900 -0.036 0.000 1.121 348 G CA 0.265 45.354 45.100 -0.017 0.000 0.766 348 G HN 0.414 nan 8.290 nan 0.000 0.553 349 E N -0.804 119.359 120.200 -0.061 0.000 2.274 349 E HA -0.037 4.312 4.350 -0.001 0.000 0.194 349 E C 1.737 178.092 176.600 -0.407 0.000 0.996 349 E CA 0.453 56.719 56.400 -0.224 0.000 0.840 349 E CB -0.013 29.508 29.700 -0.298 0.000 0.772 349 E HN 0.653 nan 8.360 nan 0.000 0.491 350 Y N 0.224 120.366 120.300 -0.262 0.000 2.230 350 Y HA 0.130 4.679 4.550 -0.001 0.000 0.294 350 Y C 1.118 176.851 175.900 -0.278 0.000 1.120 350 Y CA 0.548 58.381 58.100 -0.444 0.000 1.129 350 Y CB 0.542 38.438 38.460 -0.940 0.000 1.040 350 Y HN -0.267 nan 8.280 nan 0.000 0.519 351 K N 0.543 120.915 120.400 -0.047 0.000 2.581 351 K HA 0.306 4.626 4.320 -0.001 0.000 0.249 351 K C -1.391 175.234 176.600 0.041 0.000 0.966 351 K CA -0.783 55.516 56.287 0.021 0.000 0.811 351 K CB 1.335 33.890 32.500 0.091 0.000 1.223 351 K HN 0.076 nan 8.250 nan 0.000 0.438 352 R N 4.177 124.687 120.500 0.017 0.000 2.446 352 R HA 0.107 4.447 4.340 -0.001 0.000 0.314 352 R C 1.260 177.561 176.300 0.000 0.000 1.003 352 R CA 0.130 56.229 56.100 -0.001 0.000 1.018 352 R CB 0.134 30.436 30.300 0.003 0.000 0.945 352 R HN 0.474 nan 8.270 nan 0.000 0.419 353 L N 1.806 122.988 121.223 -0.068 0.000 2.395 353 L HA -0.097 4.243 4.340 -0.001 0.000 0.218 353 L C 0.992 177.880 176.870 0.029 0.000 1.130 353 L CA 0.552 55.308 54.840 -0.141 0.000 0.826 353 L CB -0.168 41.645 42.059 -0.411 0.000 0.941 353 L HN 0.612 nan 8.230 nan 0.000 0.451 354 D N 0.788 121.206 120.400 0.031 0.000 2.221 354 D HA -0.180 4.460 4.640 -0.001 0.000 0.204 354 D C 1.850 178.198 176.300 0.079 0.000 0.982 354 D CA 1.211 55.245 54.000 0.057 0.000 0.857 354 D CB 0.116 40.937 40.800 0.035 0.000 0.934 354 D HN 0.426 nan 8.370 nan 0.000 0.475 355 E N -0.494 119.755 120.200 0.082 0.000 2.447 355 E HA 0.131 4.481 4.350 -0.001 0.000 0.195 355 E C 0.633 177.304 176.600 0.118 0.000 1.028 355 E CA 0.053 56.505 56.400 0.087 0.000 0.876 355 E CB 0.508 30.251 29.700 0.072 0.000 0.885 355 E HN 0.414 nan 8.360 nan 0.000 0.500 356 I N -3.299 117.373 120.570 0.170 0.000 2.934 356 I HA 0.671 4.840 4.170 -0.001 0.000 0.306 356 I C -0.273 175.995 176.117 0.251 0.000 1.110 356 I CA -1.660 59.766 61.300 0.210 0.000 1.019 356 I CB 1.579 39.739 38.000 0.266 0.000 1.227 356 I HN -0.283 nan 8.210 nan 0.000 0.434 357 A N 2.650 125.571 122.820 0.168 0.000 2.386 357 A HA 0.780 5.099 4.320 -0.001 0.000 0.246 357 A C 0.571 178.142 177.584 -0.021 0.000 1.089 357 A CA 0.593 52.682 52.037 0.087 0.000 0.790 357 A CB -0.453 18.569 19.000 0.037 0.000 1.042 357 A HN 2.008 nan 8.150 nan 0.000 0.497 358 G N -0.249 108.423 108.800 -0.214 0.000 2.357 358 G HA2 0.470 4.429 3.960 -0.001 0.000 0.643 358 G HA3 0.470 4.429 3.960 -0.001 0.000 0.643 358 G C -0.923 173.615 174.900 -0.604 0.000 1.358 358 G CA -0.225 44.494 45.100 -0.635 0.000 0.986 358 G HN 1.531 nan 8.290 nan 0.000 0.620 359 K N -1.439 118.698 120.400 -0.438 0.000 2.522 359 K HA 0.859 5.178 4.320 -0.001 0.000 0.275 359 K C -1.988 174.754 176.600 0.237 0.000 1.006 359 K CA -1.251 55.032 56.287 -0.007 0.000 0.890 359 K CB 2.423 34.959 32.500 0.061 0.000 1.475 359 K HN 0.908 nan 8.250 nan 0.000 0.441 360 F N 0.634 120.691 119.950 0.177 0.000 2.579 360 F HA 0.480 5.006 4.527 -0.001 0.000 0.325 360 F C -0.266 175.623 175.800 0.147 0.000 1.162 360 F CA -0.107 57.975 58.000 0.136 0.000 0.946 360 F CB 2.105 41.190 39.000 0.141 0.000 1.211 360 F HN 0.820 nan 8.300 nan 0.000 0.447 361 G N 2.366 111.154 108.800 -0.019 0.000 2.511 361 G HA2 0.441 4.401 3.960 -0.001 0.000 0.316 361 G HA3 0.441 4.401 3.960 -0.001 0.000 0.316 361 G C -1.295 173.620 174.900 0.025 0.000 1.210 361 G CA -0.618 44.527 45.100 0.075 0.000 0.969 361 G HN 0.589 nan 8.290 nan 0.000 0.492 362 D N -0.151 120.271 120.400 0.036 0.000 2.607 362 D HA 0.259 4.898 4.640 -0.001 0.000 0.318 362 D C -2.637 173.627 176.300 -0.059 0.000 1.212 362 D CA -1.685 52.313 54.000 -0.003 0.000 0.861 362 D CB 1.093 41.923 40.800 0.049 0.000 1.064 362 D HN 0.147 nan 8.370 nan 0.000 0.500 363 P HA 0.137 nan 4.420 nan 0.000 0.269 363 P C 0.198 177.419 177.300 -0.131 0.000 1.209 363 P CA -0.559 62.469 63.100 -0.120 0.000 0.776 363 P CB 1.043 32.613 31.700 -0.217 0.000 0.876 364 I N 2.996 123.555 120.570 -0.017 0.000 2.359 364 I HA 0.610 4.779 4.170 -0.001 0.000 0.294 364 I C -0.591 175.632 176.117 0.177 0.000 0.987 364 I CA -0.604 60.725 61.300 0.048 0.000 1.225 364 I CB 0.577 38.624 38.000 0.078 0.000 1.366 364 I HN 0.344 nan 8.210 nan 0.000 0.466 365 W N 4.817 126.033 121.300 -0.141 0.000 2.804 365 W HA 0.623 5.282 4.660 -0.001 0.000 0.352 365 W C -1.419 175.081 176.519 -0.030 0.000 1.153 365 W CA -1.750 55.532 57.345 -0.105 0.000 1.119 365 W CB -0.417 28.798 29.460 -0.407 0.000 1.448 365 W HN 0.562 nan 8.180 nan 0.000 0.600 366 D N 1.813 122.195 120.400 -0.030 0.000 2.973 366 D HA 0.230 4.869 4.640 -0.001 0.000 0.263 366 D C -0.488 175.572 176.300 -0.399 0.000 1.266 366 D CA -0.016 53.899 54.000 -0.142 0.000 0.975 366 D CB -0.216 40.570 40.800 -0.024 0.000 1.032 366 D HN 0.160 nan 8.370 nan 0.000 0.510 367 N N 0.134 118.430 118.700 -0.674 0.000 2.825 367 N HA 0.158 4.898 4.740 -0.001 0.000 0.253 367 N C 0.239 175.576 175.510 -0.288 0.000 1.426 367 N CA -0.503 52.146 53.050 -0.669 0.000 0.851 367 N CB 1.569 39.246 38.487 -1.350 0.000 1.470 367 N HN -0.129 nan 8.380 nan 0.000 0.517 368 E N -0.344 119.846 120.200 -0.016 0.000 2.474 368 E HA 0.125 4.475 4.350 -0.001 0.000 0.195 368 E C -0.516 176.345 176.600 0.435 0.000 1.039 368 E CA 0.337 56.861 56.400 0.206 0.000 0.881 368 E CB 0.018 29.819 29.700 0.167 0.000 0.970 368 E HN 0.538 nan 8.360 nan 0.000 0.486 369 Y N -2.290 118.209 120.300 0.332 0.000 2.675 369 Y HA 0.839 5.388 4.550 -0.001 0.000 0.328 369 Y C -0.378 175.861 175.900 0.565 0.000 1.092 369 Y CA -1.836 56.543 58.100 0.466 0.000 1.190 369 Y CB 0.806 39.421 38.460 0.258 0.000 1.350 369 Y HN -0.192 nan 8.280 nan 0.000 0.525 370 A N 0.779 123.879 122.820 0.466 0.000 2.354 370 A HA 0.808 5.128 4.320 -0.001 0.000 0.321 370 A C -1.646 175.944 177.584 0.010 0.000 1.125 370 A CA -0.854 51.187 52.037 0.008 0.000 0.799 370 A CB 1.462 20.270 19.000 -0.320 0.000 1.293 370 A HN 0.723 nan 8.150 nan 0.000 0.452 371 V N 0.294 120.042 119.914 -0.277 0.000 2.531 371 V HA 0.413 4.532 4.120 -0.001 0.000 0.301 371 V C -0.504 175.421 176.094 -0.281 0.000 1.034 371 V CA -0.713 61.432 62.300 -0.259 0.000 0.865 371 V CB 1.180 32.780 31.823 -0.372 0.000 0.995 371 V HN 1.021 nan 8.190 nan 0.000 0.424 372 C N 6.414 125.575 119.300 -0.232 0.000 2.273 372 C HA 0.716 5.176 4.460 -0.001 0.000 0.328 372 C C -0.684 174.143 174.990 -0.273 0.000 1.275 372 C CA -0.483 58.472 59.018 -0.105 0.000 1.704 372 C CB -0.651 27.124 27.740 0.058 0.000 2.326 372 C HN 0.782 nan 8.230 nan 0.000 0.517 373 Y N 3.909 124.064 120.300 -0.243 0.000 2.328 373 Y HA 0.501 5.051 4.550 -0.001 0.000 0.337 373 Y C 0.919 176.571 175.900 -0.412 0.000 0.966 373 Y CA -0.323 57.535 58.100 -0.404 0.000 1.136 373 Y CB 1.657 39.664 38.460 -0.754 0.000 1.170 373 Y HN 0.713 nan 8.280 nan 0.000 0.470 374 T N 2.238 116.734 114.554 -0.097 0.000 2.812 374 T HA 0.808 5.157 4.350 -0.001 0.000 0.282 374 T C -0.744 173.852 174.700 -0.174 0.000 0.990 374 T CA -0.645 61.412 62.100 -0.072 0.000 0.960 374 T CB 0.859 69.710 68.868 -0.029 0.000 0.948 374 T HN 0.462 nan 8.240 nan 0.000 0.438 375 I N 2.968 123.363 120.570 -0.291 0.000 2.466 375 I HA 0.518 4.688 4.170 -0.001 0.000 0.289 375 I C -1.163 174.750 176.117 -0.341 0.000 1.026 375 I CA -1.000 60.158 61.300 -0.236 0.000 1.078 375 I CB 1.804 39.674 38.000 -0.215 0.000 1.249 375 I HN 0.599 nan 8.210 nan 0.000 0.429 376 F N 4.479 124.470 119.950 0.070 0.000 2.493 376 F HA 0.764 5.290 4.527 -0.001 0.000 0.329 376 F C 0.338 176.169 175.800 0.052 0.000 1.126 376 F CA -0.479 57.592 58.000 0.119 0.000 0.937 376 F CB 1.998 41.116 39.000 0.197 0.000 1.146 376 F HN 0.458 nan 8.300 nan 0.000 0.442 377 A N 2.265 125.231 122.820 0.243 0.000 2.435 377 A HA 0.916 5.235 4.320 -0.001 0.000 0.296 377 A C 0.132 177.810 177.584 0.156 0.000 1.147 377 A CA -0.327 51.799 52.037 0.149 0.000 0.775 377 A CB 0.972 20.027 19.000 0.093 0.000 1.340 377 A HN 1.478 nan 8.150 nan 0.000 0.427 383 K N 0.450 120.737 120.400 -0.188 0.000 2.585 383 K HA -0.116 4.203 4.320 -0.001 0.000 0.194 383 K C 1.636 178.201 176.600 -0.058 0.000 1.037 383 K CA 0.401 56.638 56.287 -0.083 0.000 0.964 383 K CB 0.167 32.632 32.500 -0.058 0.000 0.787 383 K HN 0.229 nan 8.250 nan 0.000 0.488 384 R N 0.876 121.307 120.500 -0.114 0.000 2.127 384 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 384 R C 1.740 178.018 176.300 -0.037 0.000 1.134 384 R CA 1.389 57.435 56.100 -0.089 0.000 0.975 384 R CB -0.894 29.329 30.300 -0.129 0.000 0.865 384 R HN 0.311 nan 8.270 nan 0.000 0.447 385 Y N 0.315 120.535 120.300 -0.133 0.000 2.102 385 Y HA -0.278 4.272 4.550 -0.001 0.000 0.280 385 Y C 1.802 177.664 175.900 -0.062 0.000 1.178 385 Y CA 2.422 60.468 58.100 -0.090 0.000 1.146 385 Y CB -0.243 38.160 38.460 -0.095 0.000 0.968 385 Y HN 0.096 nan 8.280 nan 0.000 0.504 386 I N -0.518 120.133 120.570 0.135 0.000 2.193 386 I HA -0.304 3.865 4.170 -0.001 0.000 0.240 386 I C 2.667 178.768 176.117 -0.027 0.000 1.084 386 I CA 1.528 62.868 61.300 0.067 0.000 1.365 386 I CB -0.757 37.287 38.000 0.073 0.000 1.064 386 I HN 0.289 nan 8.210 nan 0.000 0.410 387 S N 1.171 116.851 115.700 -0.034 0.000 2.399 387 S HA -0.185 4.284 4.470 -0.001 0.000 0.231 387 S C 2.002 176.560 174.600 -0.070 0.000 1.022 387 S CA 0.916 59.088 58.200 -0.047 0.000 0.983 387 S CB -0.815 62.358 63.200 -0.044 0.000 0.803 387 S HN 0.308 nan 8.310 nan 0.000 0.480 388 L N 2.035 123.200 121.223 -0.096 0.000 2.083 388 L HA 0.185 4.525 4.340 -0.001 0.000 0.209 388 L C 2.713 179.492 176.870 -0.151 0.000 1.083 388 L CA 1.562 56.329 54.840 -0.123 0.000 0.752 388 L CB -1.239 40.731 42.059 -0.147 0.000 0.899 388 L HN 0.385 nan 8.230 nan 0.000 0.433 389 A N -0.895 121.806 122.820 -0.199 0.000 1.969 389 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 389 A C 2.426 179.953 177.584 -0.096 0.000 1.169 389 A CA 1.473 53.401 52.037 -0.180 0.000 0.635 389 A CB -0.427 18.448 19.000 -0.208 0.000 0.810 389 A HN 0.434 nan 8.150 nan 0.000 0.445 390 R N -0.409 120.048 120.500 -0.073 0.000 2.066 390 R HA -0.094 4.246 4.340 -0.001 0.000 0.232 390 R C 2.184 178.456 176.300 -0.046 0.000 1.131 390 R CA 1.658 57.730 56.100 -0.047 0.000 0.955 390 R CB -0.278 30.001 30.300 -0.036 0.000 0.851 390 R HN 0.665 nan 8.270 nan 0.000 0.432 391 E N -0.528 119.640 120.200 -0.053 0.000 2.051 391 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 391 E C 2.068 178.641 176.600 -0.045 0.000 0.991 391 E CA 1.143 57.515 56.400 -0.046 0.000 0.799 391 E CB -0.278 29.393 29.700 -0.049 0.000 0.748 391 E HN 0.482 nan 8.360 nan 0.000 0.449 392 G N 1.867 110.633 108.800 -0.057 0.000 2.574 392 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.220 392 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.220 392 G C 1.487 176.362 174.900 -0.041 0.000 1.173 392 G CA 1.203 46.271 45.100 -0.053 0.000 0.772 392 G HN 0.125 nan 8.290 nan 0.000 0.585 393 K N 0.457 120.833 120.400 -0.041 0.000 2.026 393 K HA -0.114 4.206 4.320 -0.001 0.000 0.208 393 K C 2.544 179.129 176.600 -0.025 0.000 1.048 393 K CA 1.589 57.858 56.287 -0.030 0.000 0.929 393 K CB -0.230 32.253 32.500 -0.028 0.000 0.713 393 K HN 0.477 nan 8.250 nan 0.000 0.439 394 E N 0.712 120.896 120.200 -0.026 0.000 2.097 394 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 394 E C 2.178 178.766 176.600 -0.021 0.000 1.000 394 E CA 1.379 57.766 56.400 -0.022 0.000 0.804 394 E CB -0.142 29.543 29.700 -0.024 0.000 0.740 394 E HN 0.276 nan 8.360 nan 0.000 0.454 395 L N 0.399 121.608 121.223 -0.023 0.000 2.027 395 L HA -0.166 4.174 4.340 -0.001 0.000 0.206 395 L C 2.549 179.409 176.870 -0.016 0.000 1.074 395 L CA 1.047 55.875 54.840 -0.019 0.000 0.745 395 L CB -0.374 41.673 42.059 -0.020 0.000 0.898 395 L HN 0.159 nan 8.230 nan 0.000 0.433 396 A N -0.742 122.067 122.820 -0.018 0.000 2.015 396 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 396 A C 2.159 179.735 177.584 -0.013 0.000 1.163 396 A CA 1.493 53.520 52.037 -0.015 0.000 0.646 396 A CB -0.342 18.648 19.000 -0.017 0.000 0.806 396 A HN 0.422 nan 8.150 nan 0.000 0.448 397 E N -0.108 120.084 120.200 -0.014 0.000 2.047 397 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 397 E C 1.890 178.483 176.600 -0.011 0.000 0.987 397 E CA 1.262 57.654 56.400 -0.012 0.000 0.799 397 E CB -0.041 29.652 29.700 -0.013 0.000 0.752 397 E HN 0.553 nan 8.360 nan 0.000 0.449 398 K N 0.006 120.399 120.400 -0.012 0.000 2.288 398 K HA -0.131 4.189 4.320 -0.001 0.000 0.201 398 K C 2.149 178.744 176.600 -0.009 0.000 1.048 398 K CA 0.658 56.939 56.287 -0.010 0.000 0.956 398 K CB 0.053 32.546 32.500 -0.011 0.000 0.746 398 K HN 0.095 nan 8.250 nan 0.000 0.461 399 Q N 1.123 120.918 119.800 -0.009 0.000 2.046 399 Q HA -0.159 4.181 4.340 -0.001 0.000 0.200 399 Q C 1.497 177.493 176.000 -0.007 0.000 0.975 399 Q CA 1.567 57.366 55.803 -0.007 0.000 0.836 399 Q CB 0.249 28.983 28.738 -0.008 0.000 0.896 399 Q HN 0.270 nan 8.270 nan 0.000 0.428 400 E N -0.195 120.001 120.200 -0.007 0.000 2.158 400 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 400 E C 0.358 176.954 176.600 -0.006 0.000 0.982 400 E CA 0.048 56.444 56.400 -0.007 0.000 0.823 400 E CB 0.226 29.922 29.700 -0.007 0.000 0.766 400 E HN 0.168 nan 8.360 nan 0.000 0.468 401 Q N 0.344 120.140 119.800 -0.007 0.000 2.454 401 Q HA -0.012 4.327 4.340 -0.001 0.000 0.247 401 Q C 0.539 176.535 176.000 -0.006 0.000 1.028 401 Q CA 0.570 56.369 55.803 -0.007 0.000 0.910 401 Q CB 0.489 29.222 28.738 -0.007 0.000 1.276 401 Q HN 0.253 nan 8.270 nan 0.000 0.489 402 L N -0.538 120.682 121.223 -0.005 0.000 5.360 402 L HA -0.347 3.992 4.340 -0.001 0.000 0.435 402 L C 0.831 177.699 176.870 -0.004 0.000 0.974 402 L CA 1.357 56.194 54.840 -0.005 0.000 1.285 402 L CB -1.110 40.946 42.059 -0.005 0.000 1.652 402 L HN 0.731 nan 8.230 nan 0.000 0.666 403 R N 1.464 121.962 120.500 -0.004 0.000 3.206 403 R HA 0.434 4.774 4.340 -0.001 0.000 0.209 403 R C 0.348 176.646 176.300 -0.003 0.000 1.632 403 R CA 0.713 56.810 56.100 -0.004 0.000 1.234 403 R CB -0.015 30.283 30.300 -0.004 0.000 1.270 403 R HN 0.347 nan 8.270 nan 0.000 0.665 404 A N 0.000 122.818 122.820 -0.003 0.000 2.254 404 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 404 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 404 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 404 A HN 0.000 nan 8.150 nan 0.000 0.486