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 3a7r_1_A DATA FIRST_RESID 1 DATA SEQUENCE STLRLLISDS YDPWFNLAVE ECIFRQMPAT QRVLFLWRNA DTVVIGRAQN DATA SEQUENCE PWKECNTRRM EEDNVRLARR SSGGGAVFHD LGNTCFTFMA GKPEYDKTIS DATA SEQUENCE TSIVLNALNA LGVSAEASGR NDLVVKTVEG DRKVSGSAYR ETKDRGFHHG DATA SEQUENCE TLLLNADLSR LANYLNPDKK KLAAKGITSV RSRVTNLTEL LPGITHEQVC DATA SEQUENCE EAITEAFFAH YGERVEAEII SPNKTPDLPN FAETFARQSS WEWNFGQAPA DATA SEQUENCE FSHLLDERFT WGGVELHFDV EKGHITRAQV FTDSLNPAPL EALAGRLQGC DATA SEQUENCE LYRADMLQQE CEALLVDFPE QEKELRELSA WMAGAVR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 2 T N 1.716 116.254 114.554 -0.026 0.000 3.060 2 T HA 0.397 4.746 4.350 -0.001 0.000 0.249 2 T C 0.625 175.308 174.700 -0.028 0.000 1.079 2 T CA 0.041 62.124 62.100 -0.029 0.000 1.013 2 T CB -0.369 68.472 68.868 -0.045 0.000 0.975 2 T HN 0.433 nan 8.240 nan 0.000 0.518 3 L N 0.928 122.146 121.223 -0.009 0.000 2.344 3 L HA 0.679 5.018 4.340 -0.001 0.000 0.272 3 L C 0.150 177.116 176.870 0.161 0.000 1.035 3 L CA -1.274 53.615 54.840 0.083 0.000 0.807 3 L CB 1.528 43.635 42.059 0.079 0.000 1.237 3 L HN 0.046 nan 8.230 nan 0.000 0.442 4 R N 1.718 122.373 120.500 0.259 0.000 2.574 4 R HA 0.570 4.910 4.340 -0.001 0.000 0.288 4 R C -1.847 174.602 176.300 0.249 0.000 1.004 4 R CA -0.763 55.459 56.100 0.203 0.000 0.895 4 R CB 2.013 32.376 30.300 0.106 0.000 1.191 4 R HN 0.427 nan 8.270 nan 0.000 0.444 5 L N 5.969 127.330 121.223 0.229 0.000 2.319 5 L HA 0.529 4.868 4.340 -0.001 0.000 0.281 5 L C -1.840 175.101 176.870 0.117 0.000 1.005 5 L CA -0.278 54.671 54.840 0.182 0.000 0.828 5 L CB 1.418 43.654 42.059 0.294 0.000 1.227 5 L HN 0.574 nan 8.230 nan 0.000 0.415 6 L N 6.191 127.478 121.223 0.108 0.000 2.362 6 L HA 0.611 4.950 4.340 -0.001 0.000 0.275 6 L C -0.909 176.114 176.870 0.255 0.000 0.998 6 L CA -0.608 54.329 54.840 0.162 0.000 0.820 6 L CB 2.047 44.175 42.059 0.115 0.000 1.270 6 L HN 0.412 nan 8.230 nan 0.000 0.415 7 I N 1.872 122.557 120.570 0.191 0.000 2.436 7 I HA 0.276 4.446 4.170 -0.001 0.000 0.289 7 I C 0.107 176.333 176.117 0.182 0.000 1.010 7 I CA -0.233 61.153 61.300 0.143 0.000 1.098 7 I CB 1.830 39.880 38.000 0.084 0.000 1.266 7 I HN 0.511 nan 8.210 nan 0.000 0.434 8 S N 3.744 119.551 115.700 0.180 0.000 2.525 8 S HA 0.274 4.744 4.470 -0.001 0.000 0.278 8 S C 0.444 175.090 174.600 0.077 0.000 1.234 8 S CA -0.305 58.014 58.200 0.199 0.000 1.058 8 S CB 0.710 64.067 63.200 0.263 0.000 0.983 8 S HN 0.486 nan 8.310 nan 0.000 0.495 9 D N 2.175 122.565 120.400 -0.017 0.000 2.349 9 D HA 0.158 4.797 4.640 -0.001 0.000 0.214 9 D C 0.410 176.441 176.300 -0.448 0.000 1.063 9 D CA 0.296 54.187 54.000 -0.182 0.000 0.847 9 D CB 0.429 41.132 40.800 -0.162 0.000 0.933 9 D HN 0.418 nan 8.370 nan 0.000 0.513 10 S N -0.284 115.220 115.700 -0.327 0.000 2.584 10 S HA 0.107 4.576 4.470 -0.001 0.000 0.273 10 S C 0.009 174.452 174.600 -0.262 0.000 1.311 10 S CA -0.374 57.560 58.200 -0.444 0.000 1.034 10 S CB 0.464 63.365 63.200 -0.497 0.000 0.939 10 S HN 0.015 nan 8.310 nan 0.000 0.513 11 Y N 1.285 121.534 120.300 -0.084 0.000 2.607 11 Y HA 0.358 4.908 4.550 -0.001 0.000 0.266 11 Y C 0.311 176.180 175.900 -0.053 0.000 1.178 11 Y CA -1.189 56.873 58.100 -0.063 0.000 1.226 11 Y CB -0.133 38.267 38.460 -0.100 0.000 1.144 11 Y HN 0.555 nan 8.280 nan 0.000 0.528 12 D N 1.973 122.428 120.400 0.093 0.000 2.329 12 D HA 0.183 4.822 4.640 -0.001 0.000 0.232 12 D C -1.814 174.585 176.300 0.164 0.000 1.088 12 D CA -2.673 51.364 54.000 0.060 0.000 0.835 12 D CB 2.009 42.874 40.800 0.110 0.000 1.078 12 D HN -0.027 nan 8.370 nan 0.000 0.495 13 P HA -0.096 nan 4.420 nan 0.000 0.220 13 P C 1.164 178.663 177.300 0.332 0.000 1.148 13 P CA 0.819 64.031 63.100 0.186 0.000 0.803 13 P CB 0.136 31.836 31.700 0.000 0.000 0.782 14 W N -0.591 120.887 121.300 0.296 0.000 2.409 14 W HA -0.007 4.653 4.660 -0.001 0.000 0.299 14 W C 2.390 179.141 176.519 0.387 0.000 1.203 14 W CA 0.058 57.606 57.345 0.339 0.000 1.298 14 W CB -1.973 27.718 29.460 0.385 0.000 1.127 14 W HN -0.069 nan 8.180 nan 0.000 0.528 15 F N 2.312 122.516 119.950 0.424 0.000 2.102 15 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 15 F C 2.064 177.872 175.800 0.013 0.000 1.105 15 F CA 1.983 59.944 58.000 -0.066 0.000 1.239 15 F CB -0.545 38.367 39.000 -0.147 0.000 0.991 15 F HN -0.264 nan 8.300 nan 0.000 0.474 16 N N 0.645 119.522 118.700 0.296 0.000 2.188 16 N HA -0.116 4.623 4.740 -0.001 0.000 0.184 16 N C 1.992 177.341 175.510 -0.269 0.000 1.018 16 N CA 1.397 54.481 53.050 0.056 0.000 0.858 16 N CB -0.512 38.052 38.487 0.127 0.000 0.989 16 N HN 0.354 nan 8.380 nan 0.000 0.426 17 L N 0.660 121.825 121.223 -0.096 0.000 2.093 17 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 17 L C 2.393 179.177 176.870 -0.144 0.000 1.085 17 L CA 0.997 55.781 54.840 -0.094 0.000 0.755 17 L CB -0.411 41.731 42.059 0.139 0.000 0.904 17 L HN 0.091 nan 8.230 nan 0.000 0.435 18 A N -0.418 122.319 122.820 -0.138 0.000 1.933 18 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 18 A C 2.344 179.781 177.584 -0.244 0.000 1.175 18 A CA 1.623 53.499 52.037 -0.268 0.000 0.628 18 A CB -0.770 17.947 19.000 -0.472 0.000 0.814 18 A HN 0.178 nan 8.150 nan 0.000 0.444 19 V N 0.137 119.899 119.914 -0.254 0.000 2.287 19 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 19 V C 2.554 178.341 176.094 -0.513 0.000 1.053 19 V CA 2.392 64.475 62.300 -0.361 0.000 1.027 19 V CB -0.732 30.759 31.823 -0.554 0.000 0.646 19 V HN 0.792 nan 8.190 nan 0.000 0.447 20 E N 0.080 119.925 120.200 -0.591 0.000 2.058 20 E HA -0.322 4.028 4.350 -0.001 0.000 0.194 20 E C 2.266 178.659 176.600 -0.345 0.000 0.997 20 E CA 1.937 57.984 56.400 -0.590 0.000 0.801 20 E CB -0.123 29.270 29.700 -0.511 0.000 0.746 20 E HN 0.743 nan 8.360 nan 0.000 0.450 21 E N -0.380 119.688 120.200 -0.219 0.000 2.051 21 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 21 E C 2.130 178.723 176.600 -0.013 0.000 0.991 21 E CA 1.553 57.922 56.400 -0.051 0.000 0.799 21 E CB -0.104 29.556 29.700 -0.066 0.000 0.748 21 E HN 0.373 nan 8.360 nan 0.000 0.449 22 C N 0.830 120.078 119.300 -0.087 0.000 2.446 22 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 22 C C 2.513 177.461 174.990 -0.069 0.000 1.275 22 C CA 0.023 59.007 59.018 -0.058 0.000 1.727 22 C CB -0.789 26.941 27.740 -0.017 0.000 2.010 22 C HN 0.531 nan 8.230 nan 0.000 0.486 23 I N 0.639 121.128 120.570 -0.134 0.000 2.163 23 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 23 I C 2.337 178.445 176.117 -0.015 0.000 1.085 23 I CA 1.822 63.042 61.300 -0.134 0.000 1.347 23 I CB -1.414 36.423 38.000 -0.271 0.000 1.044 23 I HN 0.297 nan 8.210 nan 0.000 0.408 24 F N 2.371 122.232 119.950 -0.149 0.000 2.102 24 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 24 F C 2.590 178.377 175.800 -0.023 0.000 1.105 24 F CA 1.587 59.553 58.000 -0.057 0.000 1.239 24 F CB -0.293 38.703 39.000 -0.007 0.000 0.991 24 F HN -0.048 nan 8.300 nan 0.000 0.474 25 R N 0.381 120.848 120.500 -0.054 0.000 2.120 25 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 25 R C 2.101 178.309 176.300 -0.153 0.000 1.123 25 R CA 1.520 57.521 56.100 -0.166 0.000 0.975 25 R CB -1.237 29.023 30.300 -0.066 0.000 0.866 25 R HN 0.554 nan 8.270 nan 0.000 0.446 26 Q N -0.069 119.670 119.800 -0.102 0.000 2.356 26 Q HA 0.136 4.475 4.340 -0.001 0.000 0.205 26 Q C 0.440 176.394 176.000 -0.076 0.000 0.901 26 Q CA -0.153 55.602 55.803 -0.081 0.000 0.938 26 Q CB 0.313 29.012 28.738 -0.064 0.000 1.081 26 Q HN 0.139 nan 8.270 nan 0.000 0.517 27 M N 3.206 122.755 119.600 -0.084 0.000 2.269 27 M HA 0.173 4.652 4.480 -0.001 0.000 0.350 27 M C -2.163 174.108 176.300 -0.048 0.000 1.429 27 M CA -1.435 53.836 55.300 -0.048 0.000 1.063 27 M CB 0.672 33.260 32.600 -0.019 0.000 1.841 27 M HN -0.067 nan 8.290 nan 0.000 0.455 28 P HA 0.069 nan 4.420 nan 0.000 0.269 28 P C -0.244 177.051 177.300 -0.008 0.000 1.215 28 P CA 0.003 63.092 63.100 -0.019 0.000 0.780 28 P CB 0.487 32.182 31.700 -0.008 0.000 0.898 29 A N 2.216 125.031 122.820 -0.009 0.000 1.948 29 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 29 A C 1.757 179.359 177.584 0.029 0.000 1.177 29 A CA 2.513 54.553 52.037 0.005 0.000 0.636 29 A CB -1.750 17.253 19.000 0.004 0.000 0.815 29 A HN 0.661 nan 8.150 nan 0.000 0.449 30 T N -2.950 111.620 114.554 0.026 0.000 3.086 30 T HA 0.207 4.557 4.350 -0.001 0.000 0.250 30 T C 0.711 175.430 174.700 0.031 0.000 1.074 30 T CA 0.259 62.379 62.100 0.033 0.000 0.988 30 T CB -0.138 68.743 68.868 0.022 0.000 0.988 30 T HN 0.529 nan 8.240 nan 0.000 0.530 31 Q N 1.302 121.123 119.800 0.035 0.000 2.354 31 Q HA 0.420 4.759 4.340 -0.001 0.000 0.244 31 Q C -0.932 175.107 176.000 0.065 0.000 0.969 31 Q CA -0.570 55.256 55.803 0.038 0.000 0.885 31 Q CB 0.619 29.383 28.738 0.043 0.000 1.241 31 Q HN 0.287 nan 8.270 nan 0.000 0.461 32 R N 1.330 121.859 120.500 0.049 0.000 2.494 32 R HA 0.515 4.854 4.340 -0.001 0.000 0.305 32 R C -1.370 175.107 176.300 0.295 0.000 0.959 32 R CA -0.550 55.631 56.100 0.134 0.000 0.864 32 R CB 2.026 32.247 30.300 -0.131 0.000 1.159 32 R HN 0.308 nan 8.270 nan 0.000 0.446 33 V N 3.974 124.059 119.914 0.285 0.000 2.459 33 V HA 0.445 4.564 4.120 -0.001 0.000 0.295 33 V C -1.000 175.069 176.094 -0.042 0.000 1.029 33 V CA -0.893 61.507 62.300 0.167 0.000 0.874 33 V CB 1.786 33.667 31.823 0.097 0.000 0.985 33 V HN 0.499 nan 8.190 nan 0.000 0.438 34 L N 5.704 126.726 121.223 -0.335 0.000 2.313 34 L HA 0.681 5.020 4.340 -0.001 0.000 0.283 34 L C -1.233 175.499 176.870 -0.231 0.000 1.013 34 L CA -0.207 54.212 54.840 -0.702 0.000 0.816 34 L CB 1.246 42.449 42.059 -1.426 0.000 1.236 34 L HN 0.548 nan 8.230 nan 0.000 0.419 35 F N 6.196 125.957 119.950 -0.315 0.000 2.467 35 F HA 0.696 5.223 4.527 -0.001 0.000 0.336 35 F C -1.644 174.191 175.800 0.058 0.000 1.123 35 F CA -1.052 56.867 58.000 -0.133 0.000 0.964 35 F CB 1.262 40.158 39.000 -0.173 0.000 1.136 35 F HN 0.366 nan 8.300 nan 0.000 0.447 36 L N 7.305 128.440 121.223 -0.147 0.000 2.341 36 L HA 0.562 4.901 4.340 -0.001 0.000 0.278 36 L C -1.264 175.524 176.870 -0.136 0.000 1.005 36 L CA -0.575 54.192 54.840 -0.121 0.000 0.818 36 L CB 1.453 43.451 42.059 -0.101 0.000 1.259 36 L HN 0.700 nan 8.230 nan 0.000 0.418 37 W N 2.263 123.297 121.300 -0.443 0.000 3.146 37 W HA 0.652 5.312 4.660 -0.000 0.000 0.319 37 W C -1.739 174.649 176.519 -0.218 0.000 1.258 37 W CA -1.031 56.076 57.345 -0.397 0.000 1.189 37 W CB 1.380 30.400 29.460 -0.733 0.000 1.412 37 W HN 0.432 nan 8.180 nan 0.000 0.567 38 R N 1.507 122.029 120.500 0.037 0.000 2.837 38 R HA 0.518 4.857 4.340 -0.001 0.000 0.271 38 R C -0.743 175.578 176.300 0.035 0.000 0.993 38 R CA -0.999 55.004 56.100 -0.162 0.000 0.931 38 R CB 2.390 32.495 30.300 -0.325 0.000 1.206 38 R HN 0.406 nan 8.270 nan 0.000 0.474 39 N N 0.366 119.014 118.700 -0.087 0.000 2.296 39 N HA 0.342 5.081 4.740 -0.001 0.000 0.294 39 N C -1.003 174.412 175.510 -0.157 0.000 1.033 39 N CA -0.518 52.530 53.050 -0.004 0.000 0.839 39 N CB 2.259 40.788 38.487 0.068 0.000 1.395 39 N HN 0.625 nan 8.380 nan 0.000 0.479 40 A N 0.808 123.546 122.820 -0.136 0.000 2.386 40 A HA 0.196 4.516 4.320 -0.001 0.000 0.248 40 A C -0.233 177.217 177.584 -0.224 0.000 1.082 40 A CA -0.182 51.734 52.037 -0.200 0.000 0.789 40 A CB -0.100 18.825 19.000 -0.125 0.000 1.025 40 A HN 0.675 nan 8.150 nan 0.000 0.490 41 D N 1.019 121.276 120.400 -0.237 0.000 8.042 41 D HA -0.083 4.556 4.640 -0.001 0.000 0.152 41 D C -0.100 176.036 176.300 -0.274 0.000 1.198 41 D CA 1.927 55.793 54.000 -0.223 0.000 0.893 41 D CB -0.597 40.151 40.800 -0.087 0.000 1.674 41 D HN 0.508 nan 8.370 nan 0.000 0.952 42 T N 0.264 114.579 114.554 -0.398 0.000 2.923 42 T HA 0.507 4.856 4.350 -0.001 0.000 0.311 42 T C -0.410 174.100 174.700 -0.317 0.000 1.183 42 T CA -0.668 61.229 62.100 -0.337 0.000 1.020 42 T CB 2.189 70.842 68.868 -0.359 0.000 1.165 42 T HN -0.058 nan 8.240 nan 0.000 0.482 43 V N 2.718 122.509 119.914 -0.206 0.000 2.384 43 V HA 0.537 4.656 4.120 -0.001 0.000 0.287 43 V C -0.368 175.576 176.094 -0.250 0.000 1.020 43 V CA -0.646 61.556 62.300 -0.164 0.000 0.850 43 V CB 1.693 33.493 31.823 -0.039 0.000 0.987 43 V HN 0.730 nan 8.190 nan 0.000 0.436 44 V N 6.725 126.440 119.914 -0.330 0.000 2.398 44 V HA 0.557 4.676 4.120 -0.001 0.000 0.286 44 V C -0.025 175.962 176.094 -0.179 0.000 1.026 44 V CA -0.465 61.674 62.300 -0.269 0.000 0.868 44 V CB 1.451 33.053 31.823 -0.369 0.000 0.982 44 V HN 0.802 nan 8.190 nan 0.000 0.443 45 I N 1.511 121.987 120.570 -0.156 0.000 2.750 45 I HA 0.959 5.128 4.170 -0.001 0.000 0.308 45 I C 0.658 176.716 176.117 -0.097 0.000 1.016 45 I CA -0.687 60.525 61.300 -0.148 0.000 1.098 45 I CB 1.861 39.725 38.000 -0.227 0.000 1.279 45 I HN 0.610 nan 8.210 nan 0.000 0.454 46 G N 1.920 110.675 108.800 -0.075 0.000 2.572 46 G HA2 0.188 4.147 3.960 -0.001 0.000 0.261 46 G HA3 0.188 4.147 3.960 -0.001 0.000 0.261 46 G C 0.497 175.356 174.900 -0.067 0.000 1.197 46 G CA -0.532 44.552 45.100 -0.026 0.000 0.870 46 G HN 0.894 nan 8.290 nan 0.000 0.548 47 R N 0.354 120.845 120.500 -0.015 0.000 2.105 47 R HA -0.080 4.259 4.340 -0.001 0.000 0.239 47 R C 2.020 178.243 176.300 -0.129 0.000 1.135 47 R CA 2.228 58.298 56.100 -0.050 0.000 0.967 47 R CB -0.349 29.984 30.300 0.054 0.000 0.861 47 R HN 0.474 nan 8.270 nan 0.000 0.442 48 A N 0.189 122.960 122.820 -0.082 0.000 2.507 48 A HA 0.239 4.558 4.320 -0.001 0.000 0.270 48 A C -0.314 177.212 177.584 -0.097 0.000 1.318 48 A CA -0.420 51.571 52.037 -0.076 0.000 0.924 48 A CB -0.068 18.915 19.000 -0.029 0.000 1.061 48 A HN 0.364 nan 8.150 nan 0.000 0.516 49 Q N 0.335 120.048 119.800 -0.146 0.000 2.205 49 Q HA 0.222 4.561 4.340 -0.001 0.000 0.249 49 Q C -0.732 175.141 176.000 -0.212 0.000 0.948 49 Q CA -0.748 54.960 55.803 -0.158 0.000 0.895 49 Q CB 1.194 29.835 28.738 -0.162 0.000 1.249 49 Q HN 0.396 nan 8.270 nan 0.000 0.458 50 N N 2.275 120.856 118.700 -0.198 0.000 2.457 50 N HA 0.144 4.883 4.740 -0.001 0.000 0.250 50 N C -2.004 173.323 175.510 -0.304 0.000 0.982 50 N CA -1.934 50.967 53.050 -0.249 0.000 0.941 50 N CB 1.278 39.625 38.487 -0.232 0.000 1.120 50 N HN 0.305 nan 8.380 nan 0.000 0.505 51 P HA -0.080 nan 4.420 nan 0.000 0.217 51 P C 1.359 178.433 177.300 -0.377 0.000 1.150 51 P CA 1.122 63.873 63.100 -0.582 0.000 0.832 51 P CB 0.086 31.171 31.700 -1.024 0.000 0.787 52 W N 0.731 121.977 121.300 -0.091 0.000 2.425 52 W HA -0.017 4.642 4.660 -0.001 0.000 0.277 52 W C 2.245 178.706 176.519 -0.097 0.000 1.231 52 W CA 0.897 58.219 57.345 -0.039 0.000 1.248 52 W CB -0.988 28.467 29.460 -0.009 0.000 1.117 52 W HN 0.099 nan 8.180 nan 0.000 0.568 53 K N 0.459 120.876 120.400 0.027 0.000 2.186 53 K HA -0.089 4.230 4.320 -0.001 0.000 0.202 53 K C 1.698 178.277 176.600 -0.035 0.000 1.052 53 K CA 1.051 57.324 56.287 -0.024 0.000 0.965 53 K CB 0.133 32.591 32.500 -0.069 0.000 0.746 53 K HN -0.232 nan 8.250 nan 0.000 0.457 54 E N -0.434 119.724 120.200 -0.070 0.000 2.415 54 E HA 0.058 4.407 4.350 -0.001 0.000 0.197 54 E C 0.409 176.979 176.600 -0.051 0.000 1.007 54 E CA 0.344 56.702 56.400 -0.070 0.000 0.890 54 E CB 0.478 30.116 29.700 -0.103 0.000 0.891 54 E HN 0.436 nan 8.360 nan 0.000 0.496 55 C N -0.916 118.356 119.300 -0.047 0.000 3.318 55 C HA 0.486 4.945 4.460 -0.001 0.000 0.322 55 C C -0.043 174.969 174.990 0.036 0.000 1.398 55 C CA -1.308 57.706 59.018 -0.007 0.000 1.339 55 C CB 1.083 28.809 27.740 -0.025 0.000 1.668 55 C HN 0.019 nan 8.230 nan 0.000 0.462 56 N N 1.354 120.103 118.700 0.081 0.000 2.739 56 N HA 0.130 4.869 4.740 -0.001 0.000 0.266 56 N C 1.400 177.001 175.510 0.152 0.000 1.168 56 N CA 0.689 53.808 53.050 0.115 0.000 1.055 56 N CB 0.860 39.413 38.487 0.109 0.000 1.393 56 N HN 0.969 nan 8.380 nan 0.000 0.514 57 T N -0.307 114.336 114.554 0.149 0.000 2.881 57 T HA -0.169 4.181 4.350 -0.001 0.000 0.270 57 T C 1.805 176.631 174.700 0.211 0.000 1.068 57 T CA 0.785 62.995 62.100 0.184 0.000 1.131 57 T CB 0.172 69.189 68.868 0.248 0.000 0.871 57 T HN 0.430 nan 8.240 nan 0.000 0.479 58 R N 1.170 121.787 120.500 0.195 0.000 2.062 58 R HA 0.012 4.351 4.340 -0.001 0.000 0.231 58 R C 2.758 179.150 176.300 0.153 0.000 1.136 58 R CA 1.014 57.211 56.100 0.161 0.000 0.948 58 R CB -0.176 30.204 30.300 0.133 0.000 0.845 58 R HN 0.342 nan 8.270 nan 0.000 0.430 59 R N -0.021 120.581 120.500 0.170 0.000 2.091 59 R HA -0.109 4.230 4.340 -0.001 0.000 0.238 59 R C 2.457 178.917 176.300 0.267 0.000 1.136 59 R CA 2.152 58.382 56.100 0.218 0.000 0.959 59 R CB -0.306 30.130 30.300 0.227 0.000 0.856 59 R HN 0.303 nan 8.270 nan 0.000 0.437 60 M N 0.052 119.781 119.600 0.215 0.000 2.080 60 M HA -0.225 4.254 4.480 -0.001 0.000 0.260 60 M C 2.315 178.645 176.300 0.051 0.000 1.068 60 M CA 1.742 57.052 55.300 0.017 0.000 1.109 60 M CB -0.269 32.331 32.600 0.000 0.000 1.342 60 M HN 0.170 nan 8.290 nan 0.000 0.405 61 E N 0.523 120.792 120.200 0.116 0.000 2.077 61 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 61 E C 1.729 178.385 176.600 0.093 0.000 0.989 61 E CA 1.441 57.912 56.400 0.117 0.000 0.800 61 E CB 0.055 29.837 29.700 0.136 0.000 0.746 61 E HN 0.532 nan 8.360 nan 0.000 0.452 62 E N 0.058 120.318 120.200 0.101 0.000 2.077 62 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 62 E C 1.044 177.694 176.600 0.085 0.000 0.989 62 E CA 1.269 57.724 56.400 0.090 0.000 0.800 62 E CB 0.042 29.801 29.700 0.098 0.000 0.746 62 E HN 0.266 nan 8.360 nan 0.000 0.452 63 D N -0.130 120.326 120.400 0.094 0.000 2.363 63 D HA 0.052 4.691 4.640 -0.001 0.000 0.214 63 D C -0.402 175.912 176.300 0.023 0.000 1.093 63 D CA -0.016 54.035 54.000 0.085 0.000 0.837 63 D CB 0.127 41.034 40.800 0.178 0.000 0.948 63 D HN 0.021 nan 8.370 nan 0.000 0.507 64 N N 0.251 118.961 118.700 0.017 0.000 2.727 64 N HA -0.153 4.586 4.740 -0.001 0.000 0.249 64 N C -0.681 174.791 175.510 -0.064 0.000 1.048 64 N CA 0.287 53.337 53.050 -0.000 0.000 0.714 64 N CB -1.332 37.162 38.487 0.012 0.000 0.959 64 N HN 0.087 nan 8.380 nan 0.000 0.544 65 V N 0.773 120.609 119.914 -0.129 0.000 2.432 65 V HA 0.182 4.301 4.120 -0.001 0.000 0.271 65 V C 1.231 177.245 176.094 -0.133 0.000 1.046 65 V CA -0.450 61.722 62.300 -0.214 0.000 0.945 65 V CB 1.512 33.037 31.823 -0.495 0.000 0.992 65 V HN 0.171 nan 8.190 nan 0.000 0.471 66 R N 3.206 123.606 120.500 -0.166 0.000 2.438 66 R HA 0.393 4.732 4.340 -0.001 0.000 0.287 66 R C -0.602 175.641 176.300 -0.095 0.000 1.077 66 R CA -0.599 55.411 56.100 -0.150 0.000 1.034 66 R CB 0.742 30.776 30.300 -0.444 0.000 0.993 66 R HN 0.600 nan 8.270 nan 0.000 0.459 67 L N 3.458 124.707 121.223 0.044 0.000 2.292 67 L HA 0.545 4.885 4.340 -0.001 0.000 0.284 67 L C -1.080 175.863 176.870 0.121 0.000 1.065 67 L CA 0.200 54.995 54.840 -0.076 0.000 0.806 67 L CB 1.523 43.361 42.059 -0.368 0.000 1.175 67 L HN 0.734 nan 8.230 nan 0.000 0.431 68 A N 5.816 128.653 122.820 0.028 0.000 2.359 68 A HA 0.610 4.929 4.320 -0.001 0.000 0.303 68 A C -0.694 176.908 177.584 0.031 0.000 1.066 68 A CA -0.771 51.391 52.037 0.207 0.000 0.730 68 A CB 0.847 20.011 19.000 0.273 0.000 1.211 68 A HN 0.766 nan 8.150 nan 0.000 0.439 69 R N 2.396 122.910 120.500 0.025 0.000 2.265 69 R HA 0.411 4.751 4.340 -0.001 0.000 0.314 69 R C 0.354 176.837 176.300 0.306 0.000 1.053 69 R CA -0.410 55.657 56.100 -0.055 0.000 0.931 69 R CB 0.595 30.579 30.300 -0.528 0.000 1.024 69 R HN 0.927 nan 8.270 nan 0.000 0.457 70 R N 1.470 122.109 120.500 0.231 0.000 2.608 70 R HA 0.258 4.597 4.340 -0.001 0.000 0.255 70 R C 0.414 176.956 176.300 0.405 0.000 1.086 70 R CA -0.332 55.982 56.100 0.357 0.000 1.125 70 R CB 0.981 31.470 30.300 0.315 0.000 1.193 70 R HN 0.655 nan 8.270 nan 0.000 0.553 71 S N -0.837 115.114 115.700 0.418 0.000 2.524 71 S HA -0.003 4.466 4.470 -0.001 0.000 0.216 71 S C 0.689 175.421 174.600 0.220 0.000 0.987 71 S CA -0.041 58.376 58.200 0.361 0.000 0.909 71 S CB -0.177 63.203 63.200 0.301 0.000 0.781 71 S HN 0.688 nan 8.310 nan 0.000 0.521 72 S N 0.856 116.693 115.700 0.228 0.000 2.655 72 S HA 0.704 5.173 4.470 -0.001 0.000 0.265 72 S C 0.849 175.507 174.600 0.097 0.000 1.240 72 S CA -0.358 57.894 58.200 0.086 0.000 0.986 72 S CB 0.240 63.509 63.200 0.115 0.000 0.985 72 S HN 0.497 nan 8.310 nan 0.000 0.562 73 G N -0.862 107.975 108.800 0.061 0.000 2.516 73 G HA2 0.585 4.544 3.960 -0.001 0.000 0.276 73 G HA3 0.585 4.544 3.960 -0.001 0.000 0.276 73 G C 0.621 175.554 174.900 0.055 0.000 1.390 73 G CA -0.310 44.825 45.100 0.059 0.000 1.050 73 G HN 1.870 nan 8.290 nan 0.000 0.519 74 G N -2.197 106.629 108.800 0.043 0.000 2.660 74 G HA2 0.421 4.380 3.960 -0.001 0.000 0.215 74 G HA3 0.421 4.380 3.960 -0.001 0.000 0.215 74 G C 0.368 175.272 174.900 0.007 0.000 1.345 74 G CA 0.079 45.198 45.100 0.033 0.000 0.877 74 G HN 1.783 nan 8.290 nan 0.000 0.549 75 G N -1.074 107.726 108.800 0.001 0.000 2.795 75 G HA2 0.879 4.839 3.960 -0.001 0.000 0.267 75 G HA3 0.879 4.839 3.960 -0.001 0.000 0.267 75 G C 0.115 174.995 174.900 -0.033 0.000 1.362 75 G CA 0.427 45.516 45.100 -0.018 0.000 1.048 75 G HN 2.112 nan 8.290 nan 0.000 0.547 76 A N -0.628 122.169 122.820 -0.038 0.000 2.274 76 A HA 0.668 4.987 4.320 -0.001 0.000 0.309 76 A C -0.054 177.518 177.584 -0.020 0.000 1.226 76 A CA -0.364 51.641 52.037 -0.053 0.000 0.853 76 A CB 0.639 19.602 19.000 -0.061 0.000 1.146 76 A HN 1.759 nan 8.150 nan 0.000 0.518 77 V N 0.004 119.899 119.914 -0.032 0.000 3.001 77 V HA 0.850 4.969 4.120 -0.001 0.000 0.314 77 V C -0.709 175.414 176.094 0.048 0.000 1.099 77 V CA -1.007 61.312 62.300 0.031 0.000 0.989 77 V CB 1.610 33.463 31.823 0.051 0.000 1.040 77 V HN 0.884 nan 8.190 nan 0.000 0.434 78 F N 2.052 122.007 119.950 0.008 0.000 2.443 78 F HA 0.685 5.211 4.527 -0.002 0.000 0.335 78 F C -0.107 175.785 175.800 0.153 0.000 1.104 78 F CA -0.210 57.798 58.000 0.014 0.000 1.013 78 F CB 1.219 40.253 39.000 0.057 0.000 1.136 78 F HN 0.727 nan 8.300 nan 0.000 0.470 79 H N 4.530 122.994 119.070 -1.009 0.000 2.489 79 H HA 0.369 4.924 4.556 -0.001 0.000 0.343 79 H C -1.133 173.484 175.328 -1.185 0.000 1.086 79 H CA -1.059 54.485 56.048 -0.840 0.000 1.198 79 H CB 1.688 31.124 29.762 -0.544 0.000 1.490 79 H HN 0.689 nan 8.280 nan 0.000 0.504 80 D N 1.833 121.853 120.400 -0.634 0.000 2.758 80 D HA 0.092 4.731 4.640 -0.001 0.000 0.279 80 D C 0.890 177.002 176.300 -0.313 0.000 1.111 80 D CA -0.902 52.861 54.000 -0.396 0.000 1.109 80 D CB 0.612 41.320 40.800 -0.154 0.000 1.428 80 D HN 0.345 nan 8.370 nan 0.000 0.586 81 L N -0.226 120.820 121.223 -0.296 0.000 2.353 81 L HA 0.073 4.413 4.340 -0.001 0.000 0.220 81 L C 2.083 178.789 176.870 -0.273 0.000 1.133 81 L CA 1.377 55.997 54.840 -0.366 0.000 0.798 81 L CB -0.538 41.271 42.059 -0.417 0.000 0.922 81 L HN 0.673 nan 8.230 nan 0.000 0.445 82 G N -0.499 108.193 108.800 -0.180 0.000 2.848 82 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.208 82 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.208 82 G C 0.350 175.169 174.900 -0.135 0.000 1.152 82 G CA -0.113 44.916 45.100 -0.119 0.000 0.789 82 G HN 0.361 nan 8.290 nan 0.000 0.531 83 N N -0.482 118.085 118.700 -0.221 0.000 2.362 83 N HA 0.482 5.221 4.740 -0.001 0.000 0.298 83 N C -1.046 174.261 175.510 -0.338 0.000 1.048 83 N CA -0.331 52.549 53.050 -0.284 0.000 0.858 83 N CB 1.573 39.818 38.487 -0.404 0.000 1.218 83 N HN -0.166 nan 8.380 nan 0.000 0.488 84 T N 2.536 116.924 114.554 -0.277 0.000 2.829 84 T HA 0.470 4.819 4.350 -0.001 0.000 0.280 84 T C -0.764 173.683 174.700 -0.421 0.000 0.999 84 T CA -0.326 61.639 62.100 -0.224 0.000 0.983 84 T CB 0.417 69.304 68.868 0.032 0.000 0.968 84 T HN 0.534 nan 8.240 nan 0.000 0.446 85 C N 3.596 122.509 119.300 -0.646 0.000 2.397 85 C HA 0.883 5.342 4.460 -0.001 0.000 0.343 85 C C -0.470 174.108 174.990 -0.686 0.000 1.188 85 C CA -1.055 57.349 59.018 -1.024 0.000 1.992 85 C CB -0.337 26.204 27.740 -1.999 0.000 2.358 85 C HN 0.900 nan 8.230 nan 0.000 0.518 86 F N -0.445 119.265 119.950 -0.400 0.000 2.576 86 F HA 0.778 5.304 4.527 -0.002 0.000 0.313 86 F C -0.280 175.546 175.800 0.042 0.000 1.078 86 F CA -0.773 57.106 58.000 -0.202 0.000 0.921 86 F CB 1.022 39.924 39.000 -0.163 0.000 1.232 86 F HN 0.357 nan 8.300 nan 0.000 0.459 87 T N 2.556 117.266 114.554 0.261 0.000 2.848 87 T HA 0.577 4.926 4.350 -0.001 0.000 0.285 87 T C -1.387 173.357 174.700 0.073 0.000 0.995 87 T CA -0.415 61.869 62.100 0.306 0.000 0.970 87 T CB 0.899 69.962 68.868 0.324 0.000 0.976 87 T HN 0.463 nan 8.240 nan 0.000 0.441 88 F N 3.006 123.121 119.950 0.274 0.000 2.444 88 F HA 0.624 5.149 4.527 -0.002 0.000 0.342 88 F C 0.355 176.372 175.800 0.361 0.000 1.121 88 F CA -1.014 57.140 58.000 0.257 0.000 0.997 88 F CB 1.390 40.558 39.000 0.279 0.000 1.130 88 F HN 0.210 nan 8.300 nan 0.000 0.454 89 M N 3.286 123.167 119.600 0.468 0.000 2.598 89 M HA 0.882 5.361 4.480 -0.001 0.000 0.317 89 M C -0.715 175.862 176.300 0.462 0.000 1.179 89 M CA -0.760 54.822 55.300 0.471 0.000 0.936 89 M CB 2.478 35.320 32.600 0.402 0.000 1.713 89 M HN 0.653 nan 8.290 nan 0.000 0.460 90 A N 0.723 123.819 122.820 0.459 0.000 2.612 90 A HA 0.825 5.144 4.320 -0.001 0.000 0.293 90 A C -0.572 177.189 177.584 0.295 0.000 1.075 90 A CA -0.619 51.644 52.037 0.376 0.000 0.680 90 A CB 1.076 20.351 19.000 0.459 0.000 1.279 90 A HN 0.940 nan 8.150 nan 0.000 0.411 91 G N 0.332 109.255 108.800 0.205 0.000 2.569 91 G HA2 0.495 4.454 3.960 -0.001 0.000 0.249 91 G HA3 0.495 4.454 3.960 -0.001 0.000 0.249 91 G C -0.232 174.785 174.900 0.196 0.000 1.216 91 G CA -0.441 44.745 45.100 0.143 0.000 0.845 91 G HN 0.746 nan 8.290 nan 0.000 0.568 92 K N 1.192 121.682 120.400 0.150 0.000 2.144 92 K HA 0.266 4.585 4.320 -0.001 0.000 0.270 92 K C -1.457 175.207 176.600 0.107 0.000 1.005 92 K CA -1.403 54.979 56.287 0.159 0.000 0.932 92 K CB 1.831 34.410 32.500 0.131 0.000 1.021 92 K HN 0.320 nan 8.250 nan 0.000 0.462 93 P HA -0.006 nan 4.420 nan 0.000 0.261 93 P C 0.579 177.955 177.300 0.127 0.000 1.268 93 P CA 0.381 63.547 63.100 0.109 0.000 0.833 93 P CB 0.336 32.081 31.700 0.074 0.000 1.231 94 E N 0.211 120.501 120.200 0.150 0.000 2.150 94 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 94 E C 0.301 177.011 176.600 0.183 0.000 0.985 94 E CA -0.113 56.382 56.400 0.159 0.000 0.814 94 E CB -0.527 29.280 29.700 0.178 0.000 0.752 94 E HN 0.173 nan 8.360 nan 0.000 0.466 95 Y N 2.124 122.506 120.300 0.137 0.000 2.895 95 Y HA -0.027 4.522 4.550 -0.002 0.000 0.334 95 Y C -0.968 175.003 175.900 0.118 0.000 1.261 95 Y CA 0.649 58.846 58.100 0.160 0.000 1.560 95 Y CB 0.425 38.987 38.460 0.170 0.000 1.253 95 Y HN 0.027 nan 8.280 nan 0.000 0.582 96 D N 4.480 124.454 120.400 -0.711 0.000 2.591 96 D HA 0.117 4.756 4.640 -0.001 0.000 0.222 96 D C -0.095 175.869 176.300 -0.559 0.000 1.360 96 D CA -0.714 52.901 54.000 -0.642 0.000 0.967 96 D CB 0.959 41.611 40.800 -0.246 0.000 1.456 96 D HN 0.528 nan 8.370 nan 0.000 0.588 97 K N 0.881 120.906 120.400 -0.624 0.000 2.360 97 K HA -0.043 4.276 4.320 -0.001 0.000 0.201 97 K C 1.187 177.680 176.600 -0.178 0.000 1.046 97 K CA 1.448 57.569 56.287 -0.276 0.000 0.945 97 K CB -0.605 31.671 32.500 -0.373 0.000 0.750 97 K HN 0.277 nan 8.250 nan 0.000 0.464 98 T N 1.131 115.558 114.554 -0.211 0.000 2.867 98 T HA 0.041 4.390 4.350 -0.001 0.000 0.268 98 T C 1.715 176.332 174.700 -0.138 0.000 1.057 98 T CA 1.219 63.231 62.100 -0.146 0.000 1.136 98 T CB -0.292 68.496 68.868 -0.134 0.000 0.874 98 T HN 0.177 nan 8.240 nan 0.000 0.466 99 I N 1.911 122.383 120.570 -0.164 0.000 2.202 99 I HA -0.183 3.987 4.170 -0.001 0.000 0.242 99 I C 2.781 178.690 176.117 -0.347 0.000 1.091 99 I CA 1.395 62.545 61.300 -0.250 0.000 1.368 99 I CB -0.382 37.491 38.000 -0.211 0.000 1.058 99 I HN 0.311 nan 8.210 nan 0.000 0.410 100 S N -0.519 115.009 115.700 -0.287 0.000 2.406 100 S HA -0.127 4.343 4.470 -0.001 0.000 0.228 100 S C 1.945 176.265 174.600 -0.468 0.000 1.020 100 S CA 1.434 59.232 58.200 -0.669 0.000 0.965 100 S CB -0.848 61.957 63.200 -0.659 0.000 0.798 100 S HN 0.345 nan 8.310 nan 0.000 0.488 101 T N 3.127 117.647 114.554 -0.056 0.000 2.720 101 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 101 T C 2.333 176.960 174.700 -0.122 0.000 1.037 101 T CA 1.848 63.953 62.100 0.009 0.000 1.144 101 T CB -0.678 68.236 68.868 0.078 0.000 0.864 101 T HN 0.780 nan 8.240 nan 0.000 0.444 102 S N 1.105 116.713 115.700 -0.154 0.000 2.423 102 S HA 0.025 4.495 4.470 -0.001 0.000 0.231 102 S C 2.072 176.576 174.600 -0.160 0.000 1.014 102 S CA 0.551 58.670 58.200 -0.134 0.000 0.965 102 S CB -0.709 62.419 63.200 -0.121 0.000 0.785 102 S HN 0.492 nan 8.310 nan 0.000 0.495 103 I N 1.308 121.723 120.570 -0.259 0.000 2.252 103 I HA -0.110 4.059 4.170 -0.001 0.000 0.245 103 I C 2.414 178.434 176.117 -0.161 0.000 1.102 103 I CA 0.954 62.133 61.300 -0.203 0.000 1.385 103 I CB -0.375 37.471 38.000 -0.258 0.000 1.064 103 I HN 0.214 nan 8.210 nan 0.000 0.414 104 V N 0.993 120.746 119.914 -0.269 0.000 2.358 104 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 104 V C 2.366 178.378 176.094 -0.137 0.000 1.047 104 V CA 1.532 63.680 62.300 -0.254 0.000 1.035 104 V CB -0.474 31.072 31.823 -0.463 0.000 0.658 104 V HN 0.365 nan 8.190 nan 0.000 0.452 105 L N 0.036 121.195 121.223 -0.106 0.000 2.083 105 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 105 L C 2.463 179.306 176.870 -0.045 0.000 1.083 105 L CA 1.564 56.370 54.840 -0.058 0.000 0.752 105 L CB -0.716 41.316 42.059 -0.044 0.000 0.899 105 L HN 0.431 nan 8.230 nan 0.000 0.433 106 N N 0.002 118.673 118.700 -0.048 0.000 2.188 106 N HA -0.142 4.597 4.740 -0.001 0.000 0.184 106 N C 1.895 177.393 175.510 -0.019 0.000 1.018 106 N CA 1.388 54.423 53.050 -0.025 0.000 0.858 106 N CB 0.025 38.503 38.487 -0.014 0.000 0.989 106 N HN 0.312 nan 8.380 nan 0.000 0.426 107 A N 1.639 124.441 122.820 -0.030 0.000 1.902 107 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 107 A C 2.356 179.923 177.584 -0.029 0.000 1.181 107 A CA 0.909 52.930 52.037 -0.027 0.000 0.623 107 A CB -0.713 18.261 19.000 -0.042 0.000 0.818 107 A HN 0.169 nan 8.150 nan 0.000 0.443 108 L N -0.530 120.673 121.223 -0.035 0.000 2.046 108 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 108 L C 2.539 179.400 176.870 -0.016 0.000 1.077 108 L CA 1.710 56.535 54.840 -0.024 0.000 0.747 108 L CB -0.673 41.373 42.059 -0.022 0.000 0.896 108 L HN 0.556 nan 8.230 nan 0.000 0.432 109 N N 0.461 119.152 118.700 -0.015 0.000 2.094 109 N HA -0.219 4.520 4.740 -0.001 0.000 0.191 109 N C 1.757 177.263 175.510 -0.007 0.000 1.023 109 N CA 1.673 54.717 53.050 -0.010 0.000 0.857 109 N CB -0.100 38.381 38.487 -0.009 0.000 1.013 109 N HN 0.296 nan 8.380 nan 0.000 0.426 110 A N -0.093 122.723 122.820 -0.006 0.000 2.070 110 A HA -0.018 4.301 4.320 -0.001 0.000 0.220 110 A C 2.075 179.656 177.584 -0.005 0.000 1.159 110 A CA 0.899 52.935 52.037 -0.002 0.000 0.656 110 A CB -0.546 18.455 19.000 0.001 0.000 0.800 110 A HN 0.407 nan 8.150 nan 0.000 0.453 111 L N -1.810 119.407 121.223 -0.009 0.000 2.558 111 L HA 0.226 4.565 4.340 -0.001 0.000 0.225 111 L C 1.537 178.403 176.870 -0.007 0.000 1.128 111 L CA 0.601 55.435 54.840 -0.009 0.000 0.868 111 L CB 0.078 42.129 42.059 -0.014 0.000 1.006 111 L HN 0.562 nan 8.230 nan 0.000 0.454 112 G N 0.146 108.943 108.800 -0.006 0.000 2.135 112 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.183 112 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.183 112 G C -0.185 174.712 174.900 -0.004 0.000 1.004 112 G CA -0.254 44.843 45.100 -0.004 0.000 0.677 112 G HN 0.045 nan 8.290 nan 0.000 0.512 113 V N 0.809 120.719 119.914 -0.006 0.000 2.495 113 V HA 0.756 4.875 4.120 -0.001 0.000 0.298 113 V C 0.458 176.549 176.094 -0.005 0.000 1.031 113 V CA -0.035 62.262 62.300 -0.005 0.000 0.871 113 V CB 1.849 33.669 31.823 -0.005 0.000 0.988 113 V HN 0.598 nan 8.190 nan 0.000 0.432 114 S N 4.238 119.937 115.700 -0.003 0.000 2.420 114 S HA 0.801 5.270 4.470 -0.001 0.000 0.313 114 S C -0.157 174.442 174.600 -0.000 0.000 1.079 114 S CA 0.017 58.215 58.200 -0.003 0.000 1.104 114 S CB 0.546 63.745 63.200 -0.002 0.000 0.969 114 S HN 1.107 nan 8.310 nan 0.000 0.471 115 A N 4.187 127.007 122.820 -0.000 0.000 2.387 115 A HA 0.952 5.271 4.320 -0.001 0.000 0.303 115 A C -0.734 176.852 177.584 0.004 0.000 1.145 115 A CA -0.878 51.162 52.037 0.005 0.000 0.801 115 A CB 1.303 20.308 19.000 0.008 0.000 1.342 115 A HN 0.894 nan 8.150 nan 0.000 0.440 116 E N -0.207 119.999 120.200 0.010 0.000 2.413 116 E HA 0.660 5.009 4.350 -0.001 0.000 0.277 116 E C -0.516 176.096 176.600 0.020 0.000 0.958 116 E CA -0.988 55.418 56.400 0.010 0.000 0.779 116 E CB 1.707 31.410 29.700 0.005 0.000 1.278 116 E HN 0.992 nan 8.360 nan 0.000 0.456 117 A N 1.074 123.906 122.820 0.020 0.000 2.462 117 A HA 0.463 4.782 4.320 -0.001 0.000 0.243 117 A C -0.104 177.497 177.584 0.027 0.000 1.076 117 A CA 0.010 52.067 52.037 0.033 0.000 0.773 117 A CB 0.672 19.687 19.000 0.025 0.000 1.010 117 A HN 0.436 nan 8.150 nan 0.000 0.493 118 S N 1.370 117.092 115.700 0.038 0.000 2.672 118 S HA 0.627 5.096 4.470 -0.001 0.000 0.291 118 S C 0.372 174.994 174.600 0.036 0.000 1.145 118 S CA 0.798 59.016 58.200 0.030 0.000 1.013 118 S CB 0.240 63.458 63.200 0.029 0.000 1.017 118 S HN 2.746 nan 8.310 nan 0.000 0.487 119 G N 5.083 113.898 108.800 0.025 0.000 2.528 119 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.262 119 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.262 119 G C 0.483 175.402 174.900 0.031 0.000 1.200 119 G CA 0.435 45.551 45.100 0.027 0.000 0.951 119 G HN 0.764 nan 8.290 nan 0.000 0.566 120 R N 1.134 121.661 120.500 0.046 0.000 2.189 120 R HA 0.088 4.427 4.340 -0.001 0.000 0.203 120 R C 1.854 178.226 176.300 0.121 0.000 1.012 120 R CA 1.287 57.419 56.100 0.053 0.000 1.015 120 R CB -0.066 30.266 30.300 0.053 0.000 0.938 120 R HN 0.652 nan 8.270 nan 0.000 0.472 121 N N -0.681 118.107 118.700 0.145 0.000 2.082 121 N HA 0.012 4.752 4.740 -0.001 0.000 0.228 121 N C -0.970 174.638 175.510 0.164 0.000 1.341 121 N CA -0.114 53.063 53.050 0.212 0.000 0.873 121 N CB 0.552 39.169 38.487 0.216 0.000 1.137 121 N HN -0.152 nan 8.380 nan 0.000 0.505 122 D N 1.206 121.677 120.400 0.118 0.000 2.217 122 D HA 0.451 5.090 4.640 -0.001 0.000 0.248 122 D C -0.060 176.300 176.300 0.100 0.000 1.008 122 D CA -0.221 53.838 54.000 0.098 0.000 0.914 122 D CB 2.237 43.077 40.800 0.066 0.000 1.182 122 D HN 0.065 nan 8.370 nan 0.000 0.451 123 L N 0.776 122.057 121.223 0.097 0.000 2.329 123 L HA 0.606 4.945 4.340 -0.001 0.000 0.279 123 L C -0.132 176.769 176.870 0.051 0.000 1.014 123 L CA -1.180 53.704 54.840 0.073 0.000 0.814 123 L CB 1.672 43.780 42.059 0.082 0.000 1.257 123 L HN 0.143 nan 8.230 nan 0.000 0.424 124 V N 1.154 121.089 119.914 0.036 0.000 2.823 124 V HA 0.824 4.943 4.120 -0.001 0.000 0.312 124 V C -0.240 175.865 176.094 0.018 0.000 1.072 124 V CA -0.745 61.571 62.300 0.026 0.000 0.937 124 V CB 1.930 33.767 31.823 0.023 0.000 1.013 124 V HN 0.544 nan 8.190 nan 0.000 0.430 125 V N 0.996 120.918 119.914 0.014 0.000 2.881 125 V HA 0.683 4.803 4.120 -0.001 0.000 0.316 125 V C -0.139 175.959 176.094 0.007 0.000 1.070 125 V CA -1.022 61.283 62.300 0.009 0.000 0.976 125 V CB 1.506 33.334 31.823 0.008 0.000 1.038 125 V HN 0.995 nan 8.190 nan 0.000 0.446 126 K N 1.983 122.386 120.400 0.005 0.000 2.218 126 K HA 0.638 4.957 4.320 -0.001 0.000 0.276 126 K C 0.077 176.678 176.600 0.002 0.000 1.022 126 K CA 0.046 56.335 56.287 0.003 0.000 0.946 126 K CB 1.453 33.954 32.500 0.002 0.000 1.000 126 K HN 1.118 nan 8.250 nan 0.000 0.468 127 T N -2.752 111.803 114.554 0.002 0.000 2.841 127 T HA 0.163 4.512 4.350 -0.001 0.000 0.296 127 T C 1.048 175.748 174.700 -0.000 0.000 1.166 127 T CA -0.780 61.320 62.100 0.001 0.000 1.007 127 T CB 0.993 69.861 68.868 0.001 0.000 1.253 127 T HN 0.250 nan 8.240 nan 0.000 0.511 128 V N -0.795 119.118 119.914 -0.001 0.000 2.828 128 V HA 0.015 4.134 4.120 -0.001 0.000 0.260 128 V C 1.428 177.521 176.094 -0.002 0.000 1.101 128 V CA 1.444 63.743 62.300 -0.001 0.000 1.123 128 V CB -1.067 30.755 31.823 -0.002 0.000 0.704 128 V HN 0.848 nan 8.190 nan 0.000 0.493 129 E N 1.049 121.248 120.200 -0.002 0.000 2.481 129 E HA 0.445 4.794 4.350 -0.001 0.000 0.198 129 E C 1.111 177.711 176.600 -0.001 0.000 1.027 129 E CA 0.747 57.146 56.400 -0.002 0.000 0.900 129 E CB 0.733 30.431 29.700 -0.003 0.000 0.993 129 E HN 0.894 nan 8.360 nan 0.000 0.482 130 G N 1.552 110.352 108.800 0.000 0.000 2.479 130 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.686 130 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.686 130 G C -1.300 173.601 174.900 0.003 0.000 1.295 130 G CA -0.960 44.141 45.100 0.001 0.000 0.922 130 G HN -0.011 nan 8.290 nan 0.000 0.582 131 D N 0.855 121.258 120.400 0.004 0.000 2.424 131 D HA 0.499 5.138 4.640 -0.001 0.000 0.244 131 D C 0.797 177.102 176.300 0.008 0.000 1.134 131 D CA 0.410 54.413 54.000 0.006 0.000 0.881 131 D CB 0.554 41.359 40.800 0.008 0.000 1.191 131 D HN 0.431 nan 8.370 nan 0.000 0.445 132 R N 1.605 122.110 120.500 0.009 0.000 2.686 132 R HA 0.279 4.618 4.340 -0.001 0.000 0.286 132 R C -0.102 176.208 176.300 0.015 0.000 0.969 132 R CA -0.847 55.259 56.100 0.010 0.000 0.898 132 R CB 1.911 32.216 30.300 0.007 0.000 1.183 132 R HN 0.343 nan 8.270 nan 0.000 0.456 133 K N 1.808 122.219 120.400 0.018 0.000 2.349 133 K HA 0.115 4.434 4.320 -0.001 0.000 0.288 133 K C 0.849 177.463 176.600 0.024 0.000 1.058 133 K CA -0.070 56.232 56.287 0.025 0.000 0.953 133 K CB 0.650 33.167 32.500 0.027 0.000 0.997 133 K HN 0.469 nan 8.250 nan 0.000 0.477 134 V N 0.133 120.064 119.914 0.029 0.000 3.605 134 V HA 0.245 4.364 4.120 -0.001 0.000 0.284 134 V C 0.039 176.153 176.094 0.033 0.000 1.386 134 V CA 0.004 62.319 62.300 0.025 0.000 1.053 134 V CB 0.568 32.404 31.823 0.022 0.000 0.857 134 V HN 0.533 nan 8.190 nan 0.000 0.436 135 S N -0.330 115.400 115.700 0.050 0.000 2.543 135 S HA 0.781 5.250 4.470 -0.001 0.000 0.271 135 S C -0.352 174.291 174.600 0.070 0.000 1.148 135 S CA 0.230 58.473 58.200 0.072 0.000 0.914 135 S CB 1.438 64.729 63.200 0.152 0.000 1.096 135 S HN 0.972 nan 8.310 nan 0.000 0.471 136 G N 1.882 110.704 108.800 0.036 0.000 2.495 136 G HA2 0.657 4.616 3.960 -0.001 0.000 0.318 136 G HA3 0.657 4.616 3.960 -0.001 0.000 0.318 136 G C -1.031 173.888 174.900 0.032 0.000 1.257 136 G CA -0.455 44.670 45.100 0.042 0.000 0.962 136 G HN 0.710 nan 8.290 nan 0.000 0.483 137 S N -1.042 114.699 115.700 0.069 0.000 2.600 137 S HA 0.920 5.390 4.470 -0.001 0.000 0.300 137 S C -0.142 174.339 174.600 -0.198 0.000 1.087 137 S CA -0.202 58.021 58.200 0.038 0.000 0.965 137 S CB 1.924 65.284 63.200 0.267 0.000 1.089 137 S HN 1.398 nan 8.310 nan 0.000 0.496 138 A N 1.103 123.728 122.820 -0.325 0.000 2.593 138 A HA 0.871 5.190 4.320 -0.001 0.000 0.290 138 A C -2.286 174.858 177.584 -0.732 0.000 1.126 138 A CA -0.664 51.062 52.037 -0.519 0.000 0.695 138 A CB 1.000 20.007 19.000 0.012 0.000 1.290 138 A HN 0.701 nan 8.150 nan 0.000 0.414 139 Y N -0.713 119.604 120.300 0.029 0.000 2.553 139 Y HA 0.824 5.373 4.550 -0.002 0.000 0.347 139 Y C 0.047 175.701 175.900 -0.410 0.000 1.019 139 Y CA -0.683 57.333 58.100 -0.140 0.000 1.032 139 Y CB 2.220 40.672 38.460 -0.013 0.000 1.284 139 Y HN 0.878 nan 8.280 nan 0.000 0.466 140 R N 1.096 121.162 120.500 -0.723 0.000 2.604 140 R HA 0.603 4.942 4.340 -0.001 0.000 0.281 140 R C -1.753 174.235 176.300 -0.521 0.000 1.020 140 R CA -0.471 55.216 56.100 -0.689 0.000 0.899 140 R CB 1.847 31.534 30.300 -1.022 0.000 1.205 140 R HN 0.866 nan 8.270 nan 0.000 0.450 141 E N 1.603 121.684 120.200 -0.198 0.000 2.317 141 E HA 0.326 4.675 4.350 -0.001 0.000 0.270 141 E C -0.831 175.782 176.600 0.020 0.000 0.885 141 E CA -0.896 55.454 56.400 -0.083 0.000 0.760 141 E CB 2.542 32.226 29.700 -0.026 0.000 1.227 141 E HN 0.766 nan 8.360 nan 0.000 0.434 142 T N -1.895 112.689 114.554 0.049 0.000 2.768 142 T HA 0.254 4.603 4.350 -0.001 0.000 0.268 142 T C 1.017 175.724 174.700 0.012 0.000 0.969 142 T CA -0.646 61.470 62.100 0.026 0.000 1.008 142 T CB 0.899 69.763 68.868 -0.005 0.000 1.371 142 T HN 0.542 nan 8.240 nan 0.000 0.587 143 K N 0.283 120.684 120.400 0.002 0.000 2.209 143 K HA -0.068 4.252 4.320 -0.001 0.000 0.204 143 K C 0.905 177.510 176.600 0.007 0.000 1.048 143 K CA 1.880 58.172 56.287 0.008 0.000 0.940 143 K CB -0.318 32.184 32.500 0.002 0.000 0.729 143 K HN 0.678 nan 8.250 nan 0.000 0.451 144 D N 0.180 120.570 120.400 -0.017 0.000 2.527 144 D HA 0.046 4.685 4.640 -0.001 0.000 0.224 144 D C -0.105 176.181 176.300 -0.023 0.000 1.217 144 D CA -0.509 53.481 54.000 -0.015 0.000 0.819 144 D CB 0.270 41.051 40.800 -0.032 0.000 1.061 144 D HN 0.423 nan 8.370 nan 0.000 0.515 145 R N -1.791 118.687 120.500 -0.036 0.000 2.712 145 R HA 0.701 5.040 4.340 -0.001 0.000 0.272 145 R C -0.990 175.298 176.300 -0.020 0.000 1.032 145 R CA -1.095 54.989 56.100 -0.026 0.000 0.874 145 R CB 0.903 31.090 30.300 -0.188 0.000 1.256 145 R HN -0.040 nan 8.270 nan 0.000 0.468 146 G N 0.651 109.354 108.800 -0.161 0.000 2.672 146 G HA2 0.722 4.681 3.960 -0.001 0.000 0.292 146 G HA3 0.722 4.681 3.960 -0.001 0.000 0.292 146 G C -1.603 173.099 174.900 -0.331 0.000 1.375 146 G CA -0.920 43.733 45.100 -0.745 0.000 0.890 146 G HN 0.559 nan 8.290 nan 0.000 0.476 147 F N -0.777 118.901 119.950 -0.453 0.000 2.599 147 F HA 0.759 5.285 4.527 -0.002 0.000 0.311 147 F C -0.891 175.023 175.800 0.190 0.000 1.076 147 F CA -1.464 56.461 58.000 -0.126 0.000 0.937 147 F CB 1.852 40.600 39.000 -0.419 0.000 1.282 147 F HN 0.665 nan 8.300 nan 0.000 0.460 148 H N 2.950 122.416 119.070 0.661 0.000 2.646 148 H HA 0.439 4.994 4.556 -0.002 0.000 0.328 148 H C -1.361 174.331 175.328 0.606 0.000 0.998 148 H CA -0.657 55.756 56.048 0.607 0.000 1.225 148 H CB 0.853 31.033 29.762 0.697 0.000 1.457 148 H HN 1.015 nan 8.280 nan 0.000 0.505 149 H N 2.511 121.878 119.070 0.495 0.000 2.679 149 H HA 0.750 5.305 4.556 -0.001 0.000 0.367 149 H C -0.816 174.379 175.328 -0.221 0.000 1.162 149 H CA -1.236 54.871 56.048 0.097 0.000 1.181 149 H CB 2.554 32.417 29.762 0.168 0.000 1.693 149 H HN 0.698 nan 8.280 nan 0.000 0.538 150 G N 0.482 108.766 108.800 -0.860 0.000 2.645 150 G HA2 0.459 4.418 3.960 -0.001 0.000 0.292 150 G HA3 0.459 4.418 3.960 -0.001 0.000 0.292 150 G C -0.942 173.209 174.900 -1.249 0.000 1.415 150 G CA -0.509 44.048 45.100 -0.904 0.000 0.785 150 G HN 0.884 nan 8.290 nan 0.000 0.483 151 T N -2.018 112.185 114.554 -0.585 0.000 2.949 151 T HA 0.811 5.160 4.350 -0.001 0.000 0.287 151 T C -0.610 174.029 174.700 -0.101 0.000 1.034 151 T CA -0.767 61.065 62.100 -0.445 0.000 1.018 151 T CB 1.793 70.444 68.868 -0.362 0.000 1.135 151 T HN 0.480 nan 8.240 nan 0.000 0.532 152 L N 1.273 122.435 121.223 -0.102 0.000 2.438 152 L HA 0.449 4.789 4.340 -0.001 0.000 0.270 152 L C -0.779 176.048 176.870 -0.071 0.000 0.972 152 L CA -0.962 53.872 54.840 -0.010 0.000 0.831 152 L CB 2.078 44.169 42.059 0.052 0.000 1.273 152 L HN 0.568 nan 8.230 nan 0.000 0.405 153 L N 4.375 125.574 121.223 -0.041 0.000 2.312 153 L HA 0.150 4.489 4.340 -0.001 0.000 0.287 153 L C 0.508 177.364 176.870 -0.024 0.000 1.091 153 L CA -0.249 54.568 54.840 -0.039 0.000 0.846 153 L CB 0.846 42.898 42.059 -0.011 0.000 1.219 153 L HN 0.621 nan 8.230 nan 0.000 0.439 154 L N 2.718 123.921 121.223 -0.033 0.000 2.185 154 L HA 0.126 4.465 4.340 -0.001 0.000 0.198 154 L C 1.202 178.062 176.870 -0.016 0.000 1.079 154 L CA 1.186 56.014 54.840 -0.020 0.000 0.780 154 L CB -0.269 41.779 42.059 -0.017 0.000 0.955 154 L HN 0.618 nan 8.230 nan 0.000 0.462 155 N N -0.614 118.072 118.700 -0.022 0.000 2.595 155 N HA 0.315 5.054 4.740 -0.001 0.000 0.291 155 N C -0.640 174.866 175.510 -0.006 0.000 1.706 155 N CA 0.084 53.126 53.050 -0.014 0.000 0.867 155 N CB 0.481 38.958 38.487 -0.018 0.000 1.414 155 N HN 0.136 nan 8.380 nan 0.000 0.492 156 A N -0.025 122.799 122.820 0.007 0.000 2.425 156 A HA 0.200 4.519 4.320 -0.001 0.000 0.242 156 A C 0.141 177.774 177.584 0.082 0.000 1.077 156 A CA -0.173 51.898 52.037 0.056 0.000 0.781 156 A CB 0.196 19.248 19.000 0.087 0.000 1.020 156 A HN 0.362 nan 8.150 nan 0.000 0.494 157 D N 2.038 122.521 120.400 0.138 0.000 2.359 157 D HA 0.176 4.815 4.640 -0.001 0.000 0.250 157 D C 0.868 177.189 176.300 0.035 0.000 1.264 157 D CA 0.090 54.138 54.000 0.080 0.000 0.911 157 D CB 0.275 41.130 40.800 0.091 0.000 1.056 157 D HN 0.457 nan 8.370 nan 0.000 0.499 158 L N 2.846 124.070 121.223 0.001 0.000 2.313 158 L HA -0.089 4.250 4.340 -0.001 0.000 0.214 158 L C 2.416 179.232 176.870 -0.091 0.000 1.119 158 L CA 0.380 55.204 54.840 -0.026 0.000 0.809 158 L CB -0.324 41.727 42.059 -0.013 0.000 0.933 158 L HN 0.329 nan 8.230 nan 0.000 0.449 159 S N 0.450 116.091 115.700 -0.099 0.000 2.383 159 S HA -0.148 4.321 4.470 -0.001 0.000 0.227 159 S C 2.141 176.592 174.600 -0.249 0.000 1.026 159 S CA 0.900 59.016 58.200 -0.141 0.000 0.981 159 S CB -0.016 63.122 63.200 -0.104 0.000 0.818 159 S HN 0.375 nan 8.310 nan 0.000 0.472 160 R N 0.291 120.619 120.500 -0.287 0.000 2.090 160 R HA 0.117 4.457 4.340 -0.001 0.000 0.228 160 R C 2.489 178.308 176.300 -0.802 0.000 1.110 160 R CA 1.249 57.038 56.100 -0.519 0.000 0.973 160 R CB -0.668 29.447 30.300 -0.307 0.000 0.869 160 R HN 0.455 nan 8.270 nan 0.000 0.440 161 L N 0.807 121.615 121.223 -0.691 0.000 2.013 161 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 161 L C 2.413 179.112 176.870 -0.285 0.000 1.073 161 L CA 1.851 56.391 54.840 -0.501 0.000 0.753 161 L CB -0.364 41.656 42.059 -0.065 0.000 0.890 161 L HN 0.189 nan 8.230 nan 0.000 0.432 162 A N -0.176 122.503 122.820 -0.235 0.000 1.877 162 A HA -0.285 4.034 4.320 -0.001 0.000 0.216 162 A C 2.029 179.476 177.584 -0.227 0.000 1.186 162 A CA 1.953 53.886 52.037 -0.174 0.000 0.620 162 A CB -0.996 17.922 19.000 -0.137 0.000 0.822 162 A HN 0.641 nan 8.150 nan 0.000 0.443 163 N N -1.115 117.364 118.700 -0.369 0.000 2.061 163 N HA -0.205 4.534 4.740 -0.001 0.000 0.193 163 N C 1.335 176.581 175.510 -0.439 0.000 1.030 163 N CA 2.174 54.941 53.050 -0.472 0.000 0.856 163 N CB -0.454 37.589 38.487 -0.741 0.000 1.023 163 N HN 0.523 nan 8.380 nan 0.000 0.424 164 Y N -0.253 119.929 120.300 -0.196 0.000 2.544 164 Y HA 0.250 4.799 4.550 -0.001 0.000 0.286 164 Y C 1.234 177.091 175.900 -0.072 0.000 1.141 164 Y CA 0.306 58.334 58.100 -0.119 0.000 1.299 164 Y CB 0.080 38.470 38.460 -0.117 0.000 1.030 164 Y HN 0.074 nan 8.280 nan 0.000 0.543 165 L N -0.100 121.129 121.223 0.010 0.000 2.700 165 L HA 0.163 4.502 4.340 -0.001 0.000 0.234 165 L C 0.214 177.075 176.870 -0.015 0.000 1.156 165 L CA -0.033 54.813 54.840 0.011 0.000 0.946 165 L CB -0.048 42.017 42.059 0.011 0.000 1.216 165 L HN 0.022 nan 8.230 nan 0.000 0.493 166 N N 1.897 120.578 118.700 -0.032 0.000 2.707 166 N HA 0.242 4.981 4.740 -0.001 0.000 0.235 166 N C -2.555 172.951 175.510 -0.007 0.000 1.028 166 N CA -2.079 50.953 53.050 -0.030 0.000 0.906 166 N CB 1.084 39.537 38.487 -0.057 0.000 1.131 166 N HN -0.112 nan 8.380 nan 0.000 0.509 167 P HA 0.146 nan 4.420 nan 0.000 0.272 167 P C -0.640 176.681 177.300 0.035 0.000 1.230 167 P CA -0.132 62.988 63.100 0.033 0.000 0.788 167 P CB 0.841 32.559 31.700 0.031 0.000 0.949 168 D N 0.649 121.083 120.400 0.057 0.000 2.423 168 D HA 0.018 4.657 4.640 -0.001 0.000 0.238 168 D C 0.533 176.865 176.300 0.053 0.000 1.142 168 D CA 0.394 54.428 54.000 0.057 0.000 0.884 168 D CB 0.360 41.207 40.800 0.078 0.000 1.199 168 D HN 0.220 nan 8.370 nan 0.000 0.438 169 K N 1.921 122.350 120.400 0.047 0.000 2.402 169 K HA 0.089 4.408 4.320 -0.001 0.000 0.285 169 K C -0.626 176.014 176.600 0.068 0.000 1.054 169 K CA 0.334 56.648 56.287 0.045 0.000 1.001 169 K CB 0.221 32.744 32.500 0.037 0.000 0.946 169 K HN 0.213 nan 8.250 nan 0.000 0.473 170 K N 4.009 124.445 120.400 0.059 0.000 2.502 170 K HA 0.242 4.561 4.320 -0.001 0.000 0.257 170 K C -0.986 175.655 176.600 0.069 0.000 0.938 170 K CA -0.962 55.374 56.287 0.082 0.000 0.819 170 K CB 1.870 34.372 32.500 0.003 0.000 1.333 170 K HN 0.320 nan 8.250 nan 0.000 0.434 171 K N 2.709 123.192 120.400 0.139 0.000 2.187 171 K HA 0.249 4.568 4.320 -0.001 0.000 0.242 171 K C -0.843 175.839 176.600 0.136 0.000 1.179 171 K CA -0.001 56.357 56.287 0.118 0.000 1.097 171 K CB -0.083 32.481 32.500 0.106 0.000 1.634 171 K HN 0.265 nan 8.250 nan 0.000 0.335 172 L N 1.813 123.068 121.223 0.052 0.000 2.296 172 L HA 0.460 4.799 4.340 -0.001 0.000 0.286 172 L C -0.094 176.820 176.870 0.073 0.000 1.023 172 L CA -0.833 54.041 54.840 0.057 0.000 0.812 172 L CB 1.802 43.835 42.059 -0.044 0.000 1.223 172 L HN 0.371 nan 8.230 nan 0.000 0.421 173 A N 3.475 126.365 122.820 0.117 0.000 2.412 173 A HA 0.785 5.105 4.320 -0.001 0.000 0.334 173 A C -0.152 177.511 177.584 0.132 0.000 1.419 173 A CA -0.345 51.747 52.037 0.092 0.000 0.930 173 A CB 0.520 19.562 19.000 0.070 0.000 1.149 173 A HN 0.699 nan 8.150 nan 0.000 0.515 174 A N 3.315 126.191 122.820 0.094 0.000 2.343 174 A HA 0.640 4.959 4.320 -0.001 0.000 0.316 174 A C 0.028 177.654 177.584 0.070 0.000 1.104 174 A CA -0.706 51.395 52.037 0.107 0.000 0.768 174 A CB 0.706 19.701 19.000 -0.009 0.000 1.213 174 A HN 0.734 nan 8.150 nan 0.000 0.456 175 K N 0.888 121.344 120.400 0.093 0.000 2.258 175 K HA 0.548 4.867 4.320 -0.001 0.000 0.264 175 K C 0.568 177.186 176.600 0.029 0.000 1.007 175 K CA 0.992 57.314 56.287 0.058 0.000 0.941 175 K CB 0.740 33.280 32.500 0.067 0.000 0.966 175 K HN 1.427 nan 8.250 nan 0.000 0.480 176 G N 0.750 109.558 108.800 0.012 0.000 2.354 176 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.582 176 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.582 176 G C -1.383 173.509 174.900 -0.014 0.000 1.316 176 G CA -1.089 44.005 45.100 -0.009 0.000 0.995 176 G HN 0.331 nan 8.290 nan 0.000 0.573 177 I N 1.792 122.347 120.570 -0.024 0.000 2.395 177 I HA 0.423 4.592 4.170 -0.001 0.000 0.289 177 I C 1.340 177.441 176.117 -0.026 0.000 1.023 177 I CA -0.042 61.248 61.300 -0.016 0.000 1.350 177 I CB 0.766 38.759 38.000 -0.011 0.000 1.409 177 I HN 0.813 nan 8.210 nan 0.000 0.507 178 T N 2.294 116.839 114.554 -0.017 0.000 2.902 178 T HA 0.476 4.825 4.350 -0.001 0.000 0.283 178 T C 0.297 174.988 174.700 -0.015 0.000 1.009 178 T CA -0.700 61.388 62.100 -0.021 0.000 1.051 178 T CB 1.245 70.105 68.868 -0.013 0.000 0.999 178 T HN 0.465 nan 8.240 nan 0.000 0.474 179 S N 1.080 116.769 115.700 -0.019 0.000 2.572 179 S HA 0.354 4.823 4.470 -0.001 0.000 0.279 179 S C 0.069 174.668 174.600 -0.002 0.000 1.341 179 S CA -0.813 57.380 58.200 -0.011 0.000 1.043 179 S CB 0.576 63.767 63.200 -0.016 0.000 0.887 179 S HN 0.652 nan 8.310 nan 0.000 0.516 180 V N 4.113 124.030 119.914 0.006 0.000 2.318 180 V HA 0.276 4.395 4.120 -0.001 0.000 0.271 180 V C 0.526 176.626 176.094 0.010 0.000 1.030 180 V CA -0.533 61.773 62.300 0.010 0.000 0.844 180 V CB 0.451 32.285 31.823 0.017 0.000 1.015 180 V HN 0.704 nan 8.190 nan 0.000 0.460 181 R N 2.848 123.352 120.500 0.006 0.000 2.490 181 R HA 0.607 4.946 4.340 -0.001 0.000 0.280 181 R C -0.139 176.165 176.300 0.007 0.000 1.077 181 R CA -0.087 56.015 56.100 0.005 0.000 1.065 181 R CB 1.003 31.303 30.300 -0.001 0.000 1.003 181 R HN 0.695 nan 8.270 nan 0.000 0.470 182 S N 0.985 116.691 115.700 0.009 0.000 2.661 182 S HA 0.445 4.914 4.470 -0.001 0.000 0.285 182 S C -0.672 173.932 174.600 0.006 0.000 1.138 182 S CA -0.990 57.216 58.200 0.010 0.000 0.855 182 S CB 1.997 65.207 63.200 0.016 0.000 1.136 182 S HN 0.447 nan 8.310 nan 0.000 0.484 183 R N 1.215 121.718 120.500 0.005 0.000 2.308 183 R HA 0.561 4.900 4.340 -0.001 0.000 0.305 183 R C -0.281 176.023 176.300 0.007 0.000 1.053 183 R CA -0.453 55.649 56.100 0.003 0.000 0.957 183 R CB 0.730 31.030 30.300 0.000 0.000 1.022 183 R HN 0.496 nan 8.270 nan 0.000 0.461 184 V N -1.014 118.903 119.914 0.006 0.000 3.103 184 V HA 0.785 4.904 4.120 -0.001 0.000 0.318 184 V C -0.085 176.013 176.094 0.007 0.000 1.114 184 V CA -0.617 61.690 62.300 0.011 0.000 1.020 184 V CB 2.040 33.873 31.823 0.017 0.000 1.085 184 V HN 0.738 nan 8.190 nan 0.000 0.446 185 T N 0.551 115.110 114.554 0.009 0.000 2.843 185 T HA 0.433 4.782 4.350 -0.001 0.000 0.302 185 T C -1.163 173.541 174.700 0.007 0.000 1.232 185 T CA -0.654 61.450 62.100 0.006 0.000 1.009 185 T CB 1.862 70.732 68.868 0.003 0.000 1.254 185 T HN 0.897 nan 8.240 nan 0.000 0.504 186 N N 2.124 120.826 118.700 0.004 0.000 2.509 186 N HA 0.366 5.105 4.740 -0.001 0.000 0.287 186 N C 1.341 176.851 175.510 -0.000 0.000 1.121 186 N CA -0.362 52.689 53.050 0.001 0.000 0.977 186 N CB 1.388 39.876 38.487 0.000 0.000 1.167 186 N HN 0.518 nan 8.380 nan 0.000 0.476 187 L N 0.496 121.718 121.223 -0.002 0.000 2.131 187 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 187 L C 2.278 179.146 176.870 -0.003 0.000 1.092 187 L CA 0.989 55.828 54.840 -0.002 0.000 0.759 187 L CB -0.349 41.708 42.059 -0.003 0.000 0.903 187 L HN 0.602 nan 8.230 nan 0.000 0.435 188 T N -0.723 113.828 114.554 -0.004 0.000 2.946 188 T HA -0.166 4.183 4.350 -0.001 0.000 0.271 188 T C 1.673 176.371 174.700 -0.003 0.000 1.104 188 T CA 1.105 63.203 62.100 -0.004 0.000 1.114 188 T CB -0.124 68.740 68.868 -0.005 0.000 0.867 188 T HN 0.292 nan 8.240 nan 0.000 0.513 189 E N 0.360 120.559 120.200 -0.003 0.000 2.208 189 E HA 0.024 4.374 4.350 -0.001 0.000 0.193 189 E C 1.865 178.464 176.600 -0.002 0.000 0.988 189 E CA 0.662 57.060 56.400 -0.002 0.000 0.828 189 E CB -0.049 29.650 29.700 -0.002 0.000 0.763 189 E HN 0.453 nan 8.360 nan 0.000 0.478 190 L N -0.860 120.361 121.223 -0.002 0.000 2.357 190 L HA 0.127 4.466 4.340 -0.001 0.000 0.211 190 L C 0.797 177.666 176.870 -0.002 0.000 1.075 190 L CA 0.663 55.502 54.840 -0.002 0.000 0.830 190 L CB 0.239 42.297 42.059 -0.001 0.000 0.996 190 L HN -0.077 nan 8.230 nan 0.000 0.467 191 L N -0.146 121.075 121.223 -0.003 0.000 2.485 191 L HA 0.305 4.644 4.340 -0.001 0.000 0.260 191 L C -1.866 175.002 176.870 -0.004 0.000 0.998 191 L CA -1.136 53.702 54.840 -0.004 0.000 0.883 191 L CB 1.801 43.857 42.059 -0.005 0.000 1.196 191 L HN -0.180 nan 8.230 nan 0.000 0.443 192 P HA -0.097 nan 4.420 nan 0.000 0.218 192 P C 1.635 178.933 177.300 -0.003 0.000 1.149 192 P CA 0.943 64.041 63.100 -0.003 0.000 0.817 192 P CB 0.379 32.077 31.700 -0.003 0.000 0.785 193 G N -0.007 108.791 108.800 -0.003 0.000 2.462 193 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 193 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 193 G C 0.728 175.626 174.900 -0.003 0.000 1.121 193 G CA -0.159 44.940 45.100 -0.003 0.000 0.758 193 G HN 0.301 nan 8.290 nan 0.000 0.559 194 I N 2.297 122.864 120.570 -0.004 0.000 2.775 194 I HA 0.177 4.346 4.170 -0.001 0.000 0.290 194 I C 0.807 176.923 176.117 -0.002 0.000 1.203 194 I CA 0.277 61.574 61.300 -0.005 0.000 1.433 194 I CB 0.733 38.729 38.000 -0.007 0.000 1.354 194 I HN 0.214 nan 8.210 nan 0.000 0.579 195 T N 1.975 116.528 114.554 -0.001 0.000 2.930 195 T HA 0.237 4.586 4.350 -0.001 0.000 0.290 195 T C 0.744 175.460 174.700 0.026 0.000 1.052 195 T CA -0.507 61.602 62.100 0.016 0.000 1.017 195 T CB 1.430 70.309 68.868 0.018 0.000 1.137 195 T HN 0.715 nan 8.240 nan 0.000 0.511 196 H N 0.713 119.754 119.070 -0.048 0.000 2.319 196 H HA -0.087 4.468 4.556 -0.002 0.000 0.297 196 H C 1.840 177.144 175.328 -0.040 0.000 1.097 196 H CA 2.535 58.550 56.048 -0.056 0.000 1.285 196 H CB 0.010 29.732 29.762 -0.068 0.000 1.368 196 H HN 0.667 nan 8.280 nan 0.000 0.495 197 E N 0.596 120.730 120.200 -0.111 0.000 2.085 197 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 197 E C 2.337 178.852 176.600 -0.140 0.000 0.994 197 E CA 1.328 57.636 56.400 -0.153 0.000 0.801 197 E CB -0.310 29.374 29.700 -0.027 0.000 0.743 197 E HN 0.711 nan 8.360 nan 0.000 0.453 198 Q N 0.234 119.984 119.800 -0.084 0.000 2.084 198 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 198 Q C 2.378 178.325 176.000 -0.088 0.000 0.978 198 Q CA 1.261 57.025 55.803 -0.065 0.000 0.844 198 Q CB -0.020 28.696 28.738 -0.036 0.000 0.898 198 Q HN 0.087 nan 8.270 nan 0.000 0.426 199 V N -0.197 119.650 119.914 -0.112 0.000 2.358 199 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 199 V C 2.260 178.263 176.094 -0.151 0.000 1.047 199 V CA 1.338 63.573 62.300 -0.109 0.000 1.035 199 V CB -0.379 31.395 31.823 -0.083 0.000 0.658 199 V HN 0.531 nan 8.190 nan 0.000 0.452 200 C N -0.101 119.047 119.300 -0.254 0.000 2.413 200 C HA -0.167 4.292 4.460 -0.001 0.000 0.276 200 C C 2.657 177.546 174.990 -0.168 0.000 1.248 200 C CA 1.100 59.967 59.018 -0.252 0.000 1.742 200 C CB -0.985 26.534 27.740 -0.369 0.000 2.017 200 C HN 0.625 nan 8.230 nan 0.000 0.481 201 E N 0.849 120.969 120.200 -0.134 0.000 2.047 201 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 201 E C 2.411 178.966 176.600 -0.076 0.000 0.987 201 E CA 1.326 57.673 56.400 -0.088 0.000 0.799 201 E CB -0.298 29.371 29.700 -0.052 0.000 0.752 201 E HN 0.663 nan 8.360 nan 0.000 0.449 202 A N 1.308 124.089 122.820 -0.066 0.000 1.902 202 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 202 A C 2.187 179.745 177.584 -0.045 0.000 1.181 202 A CA 1.192 53.203 52.037 -0.043 0.000 0.623 202 A CB -0.634 18.343 19.000 -0.039 0.000 0.818 202 A HN 0.143 nan 8.150 nan 0.000 0.443 203 I N -0.634 119.894 120.570 -0.069 0.000 2.252 203 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 203 I C 2.594 178.681 176.117 -0.049 0.000 1.102 203 I CA 1.646 62.917 61.300 -0.048 0.000 1.385 203 I CB -0.637 37.311 38.000 -0.086 0.000 1.064 203 I HN 0.256 nan 8.210 nan 0.000 0.414 204 T N 0.317 114.778 114.554 -0.156 0.000 2.652 204 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 204 T C 1.821 176.305 174.700 -0.359 0.000 1.039 204 T CA 1.315 63.220 62.100 -0.326 0.000 1.153 204 T CB -0.208 68.449 68.868 -0.351 0.000 0.863 204 T HN 0.304 nan 8.240 nan 0.000 0.428 205 E N 1.161 121.275 120.200 -0.144 0.000 2.118 205 E HA -0.066 4.283 4.350 -0.001 0.000 0.195 205 E C 2.455 179.112 176.600 0.095 0.000 0.992 205 E CA 1.169 57.577 56.400 0.013 0.000 0.804 205 E CB -0.414 29.315 29.700 0.049 0.000 0.741 205 E HN 0.534 nan 8.360 nan 0.000 0.458 206 A N 0.479 123.350 122.820 0.084 0.000 1.970 206 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 206 A C 1.969 179.700 177.584 0.245 0.000 1.170 206 A CA 0.620 52.734 52.037 0.128 0.000 0.645 206 A CB -0.563 18.482 19.000 0.075 0.000 0.816 206 A HN 0.247 nan 8.150 nan 0.000 0.447 207 F N 0.099 120.120 119.950 0.118 0.000 2.075 207 F HA -0.118 4.408 4.527 -0.002 0.000 0.297 207 F C 1.828 177.898 175.800 0.450 0.000 1.113 207 F CA 1.368 59.546 58.000 0.297 0.000 1.218 207 F CB -0.439 38.692 39.000 0.217 0.000 0.984 207 F HN 0.215 nan 8.300 nan 0.000 0.472 208 F N 0.909 120.991 119.950 0.221 0.000 2.134 208 F HA -0.089 4.437 4.527 -0.001 0.000 0.299 208 F C 2.691 178.517 175.800 0.043 0.000 1.097 208 F CA 0.831 58.864 58.000 0.054 0.000 1.264 208 F CB -1.866 37.193 39.000 0.098 0.000 1.001 208 F HN 0.111 nan 8.300 nan 0.000 0.479 209 A N -0.732 122.246 122.820 0.264 0.000 1.902 209 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 209 A C 2.081 179.696 177.584 0.052 0.000 1.181 209 A CA 2.007 54.123 52.037 0.132 0.000 0.623 209 A CB -1.299 17.765 19.000 0.107 0.000 0.818 209 A HN 0.499 nan 8.150 nan 0.000 0.443 210 H N -2.274 116.774 119.070 -0.038 0.000 2.353 210 H HA -0.149 4.406 4.556 -0.001 0.000 0.300 210 H C 1.489 176.624 175.328 -0.322 0.000 1.090 210 H CA 2.217 58.133 56.048 -0.220 0.000 1.327 210 H CB -0.208 29.344 29.762 -0.350 0.000 1.383 210 H HN 0.524 nan 8.280 nan 0.000 0.508 211 Y N -0.763 119.526 120.300 -0.019 0.000 2.500 211 Y HA 0.211 4.760 4.550 -0.001 0.000 0.270 211 Y C 1.980 177.823 175.900 -0.096 0.000 1.134 211 Y CA 0.598 58.649 58.100 -0.083 0.000 1.293 211 Y CB 0.309 38.705 38.460 -0.107 0.000 1.063 211 Y HN 0.462 nan 8.280 nan 0.000 0.534 212 G N 0.585 109.404 108.800 0.032 0.000 2.147 212 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 212 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 212 G C -0.064 174.826 174.900 -0.017 0.000 1.005 212 G CA 0.323 45.421 45.100 -0.002 0.000 0.713 212 G HN 0.393 nan 8.290 nan 0.000 0.515 213 E N -1.224 118.955 120.200 -0.035 0.000 2.429 213 E HA 0.682 5.032 4.350 -0.001 0.000 0.276 213 E C -0.123 176.262 176.600 -0.358 0.000 0.953 213 E CA -1.083 55.234 56.400 -0.139 0.000 0.787 213 E CB 1.710 31.340 29.700 -0.117 0.000 1.307 213 E HN 0.283 nan 8.360 nan 0.000 0.458 214 R N 0.379 120.564 120.500 -0.525 0.000 2.744 214 R HA 0.648 4.987 4.340 -0.001 0.000 0.279 214 R C -0.912 175.008 176.300 -0.634 0.000 0.977 214 R CA -0.873 54.556 56.100 -1.120 0.000 0.906 214 R CB 2.116 31.930 30.300 -0.810 0.000 1.197 214 R HN 0.352 nan 8.270 nan 0.000 0.463 215 V N -2.167 117.394 119.914 -0.589 0.000 3.078 215 V HA 0.493 4.612 4.120 -0.001 0.000 0.311 215 V C -0.428 175.696 176.094 0.050 0.000 1.138 215 V CA -1.099 61.126 62.300 -0.124 0.000 1.007 215 V CB 1.964 33.800 31.823 0.022 0.000 1.045 215 V HN 0.839 nan 8.190 nan 0.000 0.432 216 E N 1.712 121.948 120.200 0.060 0.000 2.360 216 E HA 0.561 4.910 4.350 -0.001 0.000 0.269 216 E C 0.319 177.001 176.600 0.137 0.000 1.022 216 E CA -0.100 56.358 56.400 0.097 0.000 0.887 216 E CB 1.390 31.122 29.700 0.053 0.000 0.990 216 E HN 1.236 nan 8.360 nan 0.000 0.426 217 A N 4.545 127.456 122.820 0.152 0.000 2.445 217 A HA 0.106 4.425 4.320 -0.001 0.000 0.242 217 A C -0.418 177.218 177.584 0.087 0.000 1.075 217 A CA -0.007 52.110 52.037 0.134 0.000 0.777 217 A CB 0.317 19.385 19.000 0.113 0.000 1.013 217 A HN 0.740 nan 8.150 nan 0.000 0.493 218 E N 1.548 121.794 120.200 0.077 0.000 2.158 218 E HA 0.405 4.754 4.350 -0.001 0.000 0.271 218 E C -0.889 175.742 176.600 0.052 0.000 0.911 218 E CA -0.706 55.723 56.400 0.048 0.000 0.767 218 E CB 1.576 31.293 29.700 0.028 0.000 1.120 218 E HN 0.463 nan 8.360 nan 0.000 0.405 219 I N 3.876 124.468 120.570 0.038 0.000 2.395 219 I HA 0.272 4.441 4.170 -0.001 0.000 0.289 219 I C 0.140 176.274 176.117 0.028 0.000 1.023 219 I CA -0.362 60.962 61.300 0.041 0.000 1.350 219 I CB 0.317 38.331 38.000 0.024 0.000 1.409 219 I HN 0.519 nan 8.210 nan 0.000 0.507 220 I N 4.839 125.444 120.570 0.059 0.000 2.362 220 I HA 0.258 4.428 4.170 -0.001 0.000 0.289 220 I C 0.240 176.399 176.117 0.070 0.000 0.994 220 I CA -0.272 61.061 61.300 0.056 0.000 1.158 220 I CB 1.800 39.839 38.000 0.064 0.000 1.315 220 I HN 0.539 nan 8.210 nan 0.000 0.451 221 S N 7.521 123.231 115.700 0.018 0.000 2.513 221 S HA 0.543 5.012 4.470 -0.001 0.000 0.299 221 S C -1.934 172.567 174.600 -0.164 0.000 1.087 221 S CA -1.656 56.488 58.200 -0.093 0.000 1.012 221 S CB 1.812 64.956 63.200 -0.092 0.000 1.044 221 S HN 0.433 nan 8.310 nan 0.000 0.485 222 P HA 0.070 nan 4.420 nan 0.000 0.242 222 P C 0.311 177.470 177.300 -0.235 0.000 1.197 222 P CA 0.566 63.279 63.100 -0.646 0.000 0.765 222 P CB -0.118 31.053 31.700 -0.882 0.000 0.936 223 N N 0.082 118.683 118.700 -0.165 0.000 2.457 223 N HA -0.068 4.671 4.740 -0.001 0.000 0.180 223 N C 0.520 176.001 175.510 -0.049 0.000 1.050 223 N CA 0.933 53.931 53.050 -0.088 0.000 0.906 223 N CB -0.201 38.238 38.487 -0.080 0.000 0.968 223 N HN 0.141 nan 8.380 nan 0.000 0.445 224 K N 0.000 120.372 120.400 -0.047 0.000 2.613 224 K HA 0.263 4.582 4.320 -0.001 0.000 0.248 224 K C -1.226 175.348 176.600 -0.043 0.000 0.959 224 K CA -0.339 55.927 56.287 -0.035 0.000 0.855 224 K CB 0.723 33.196 32.500 -0.044 0.000 1.143 224 K HN -0.242 nan 8.250 nan 0.000 0.437 225 T N 6.666 121.203 114.554 -0.028 0.000 2.750 225 T HA 0.035 4.384 4.350 -0.001 0.000 0.277 225 T C -2.275 172.261 174.700 -0.273 0.000 0.996 225 T CA -0.200 61.836 62.100 -0.106 0.000 1.195 225 T CB -0.059 68.817 68.868 0.012 0.000 0.963 225 T HN 0.450 nan 8.240 nan 0.000 0.516 226 P HA 0.054 nan 4.420 nan 0.000 0.264 226 P C -0.004 177.063 177.300 -0.388 0.000 1.193 226 P CA -0.170 62.594 63.100 -0.559 0.000 0.763 226 P CB 0.385 31.512 31.700 -0.956 0.000 0.810 227 D N 3.995 124.265 120.400 -0.216 0.000 2.845 227 D HA 0.102 4.741 4.640 -0.001 0.000 0.235 227 D C -0.665 175.574 176.300 -0.102 0.000 1.158 227 D CA 0.103 54.031 54.000 -0.120 0.000 0.990 227 D CB -0.833 39.918 40.800 -0.082 0.000 1.094 227 D HN 0.224 nan 8.370 nan 0.000 0.486 228 L N 1.434 122.597 121.223 -0.101 0.000 2.325 228 L HA 0.487 4.826 4.340 -0.001 0.000 0.278 228 L C -1.982 174.897 176.870 0.015 0.000 1.023 228 L CA -2.269 52.540 54.840 -0.052 0.000 0.811 228 L CB 1.612 43.634 42.059 -0.061 0.000 1.249 228 L HN -0.039 nan 8.230 nan 0.000 0.431 229 P HA 0.048 nan 4.420 nan 0.000 0.264 229 P C -0.376 176.933 177.300 0.016 0.000 1.193 229 P CA 0.299 63.401 63.100 0.002 0.000 0.763 229 P CB 0.145 31.834 31.700 -0.018 0.000 0.810 230 N N -0.201 118.511 118.700 0.019 0.000 2.741 230 N HA -0.287 4.452 4.740 -0.001 0.000 0.251 230 N C 0.402 175.905 175.510 -0.013 0.000 1.112 230 N CA 0.292 53.339 53.050 -0.005 0.000 0.750 230 N CB -2.145 36.319 38.487 -0.039 0.000 1.119 230 N HN 0.349 nan 8.380 nan 0.000 0.561 231 F N 1.241 121.148 119.950 -0.073 0.000 2.095 231 F HA -0.099 4.427 4.527 -0.002 0.000 0.298 231 F C 2.358 178.150 175.800 -0.013 0.000 1.104 231 F CA 1.944 59.889 58.000 -0.091 0.000 1.232 231 F CB -0.502 38.415 39.000 -0.139 0.000 0.987 231 F HN 0.222 nan 8.300 nan 0.000 0.475 232 A N -0.227 122.642 122.820 0.083 0.000 1.883 232 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 232 A C 2.237 179.789 177.584 -0.052 0.000 1.186 232 A CA 1.989 54.075 52.037 0.081 0.000 0.624 232 A CB -1.092 17.983 19.000 0.124 0.000 0.822 232 A HN 0.604 nan 8.150 nan 0.000 0.444 233 E N -0.913 119.241 120.200 -0.077 0.000 2.106 233 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 233 E C 1.935 178.429 176.600 -0.177 0.000 0.984 233 E CA 1.527 57.864 56.400 -0.105 0.000 0.806 233 E CB -0.149 29.505 29.700 -0.077 0.000 0.750 233 E HN 0.555 nan 8.360 nan 0.000 0.458 234 T N 0.889 115.301 114.554 -0.237 0.000 2.708 234 T HA -0.156 4.193 4.350 -0.001 0.000 0.266 234 T C 1.402 175.915 174.700 -0.311 0.000 1.037 234 T CA 1.214 63.132 62.100 -0.303 0.000 1.146 234 T CB -0.484 68.184 68.868 -0.333 0.000 0.865 234 T HN 0.213 nan 8.240 nan 0.000 0.435 235 F N 2.600 122.170 119.950 -0.633 0.000 2.095 235 F HA -0.038 4.488 4.527 -0.002 0.000 0.298 235 F C 2.517 178.149 175.800 -0.280 0.000 1.104 235 F CA 0.792 58.484 58.000 -0.514 0.000 1.232 235 F CB -1.149 37.473 39.000 -0.630 0.000 0.987 235 F HN 0.158 nan 8.300 nan 0.000 0.475 236 A N 0.546 123.192 122.820 -0.291 0.000 1.908 236 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 236 A C 2.495 179.901 177.584 -0.296 0.000 1.181 236 A CA 1.885 53.719 52.037 -0.338 0.000 0.627 236 A CB -0.918 17.965 19.000 -0.195 0.000 0.818 236 A HN 0.472 nan 8.150 nan 0.000 0.445 237 R N -0.867 119.482 120.500 -0.252 0.000 2.081 237 R HA -0.209 4.130 4.340 -0.001 0.000 0.235 237 R C 2.365 178.481 176.300 -0.306 0.000 1.131 237 R CA 1.904 57.860 56.100 -0.240 0.000 0.960 237 R CB -0.295 29.838 30.300 -0.279 0.000 0.856 237 R HN 0.520 nan 8.270 nan 0.000 0.436 238 Q N 0.319 119.892 119.800 -0.378 0.000 2.170 238 Q HA -0.059 4.280 4.340 -0.001 0.000 0.203 238 Q C 1.619 177.366 176.000 -0.422 0.000 0.976 238 Q CA 2.253 57.863 55.803 -0.322 0.000 0.858 238 Q CB -0.059 28.606 28.738 -0.122 0.000 0.907 238 Q HN 0.278 nan 8.270 nan 0.000 0.433 239 S N -0.140 115.176 115.700 -0.641 0.000 2.527 239 S HA 0.037 4.506 4.470 -0.001 0.000 0.222 239 S C 0.590 174.666 174.600 -0.873 0.000 0.985 239 S CA 0.356 57.798 58.200 -1.263 0.000 0.921 239 S CB -0.132 62.501 63.200 -0.944 0.000 0.772 239 S HN 0.552 nan 8.310 nan 0.000 0.529 240 S N 0.074 115.549 115.700 -0.375 0.000 2.584 240 S HA 0.195 4.664 4.470 -0.001 0.000 0.273 240 S C 0.392 175.042 174.600 0.082 0.000 1.311 240 S CA -0.810 57.327 58.200 -0.105 0.000 1.034 240 S CB 0.601 63.801 63.200 -0.000 0.000 0.939 240 S HN 0.551 nan 8.310 nan 0.000 0.513 241 W N 2.604 123.918 121.300 0.024 0.000 2.321 241 W HA -0.149 4.510 4.660 -0.001 0.000 0.306 241 W C 1.710 178.355 176.519 0.210 0.000 1.217 241 W CA 1.928 59.380 57.345 0.180 0.000 1.257 241 W CB -0.324 29.173 29.460 0.061 0.000 1.145 241 W HN 0.891 nan 8.180 nan 0.000 0.509 242 E N -0.752 119.714 120.200 0.444 0.000 2.118 242 E HA -0.262 4.087 4.350 -0.001 0.000 0.195 242 E C 1.880 178.556 176.600 0.126 0.000 0.992 242 E CA 1.954 58.548 56.400 0.323 0.000 0.804 242 E CB -1.067 28.828 29.700 0.325 0.000 0.741 242 E HN 0.549 nan 8.360 nan 0.000 0.458 243 W N 1.056 122.329 121.300 -0.045 0.000 2.501 243 W HA -0.051 4.608 4.660 -0.002 0.000 0.309 243 W C 1.409 177.820 176.519 -0.180 0.000 1.165 243 W CA 0.845 58.132 57.345 -0.098 0.000 1.381 243 W CB -0.285 29.110 29.460 -0.108 0.000 1.142 243 W HN 0.039 nan 8.180 nan 0.000 0.509 244 N N 0.266 118.789 118.700 -0.296 0.000 2.120 244 N HA -0.159 4.580 4.740 -0.001 0.000 0.188 244 N C 1.552 176.562 175.510 -0.833 0.000 1.024 244 N CA 2.051 54.776 53.050 -0.541 0.000 0.852 244 N CB -0.972 37.320 38.487 -0.325 0.000 1.003 244 N HN 0.182 nan 8.380 nan 0.000 0.424 245 F N -0.126 119.344 119.950 -0.800 0.000 2.419 245 F HA 0.281 4.807 4.527 -0.001 0.000 0.283 245 F C 2.545 177.883 175.800 -0.769 0.000 1.044 245 F CA 0.339 57.721 58.000 -1.029 0.000 1.376 245 F CB -0.703 37.375 39.000 -1.537 0.000 1.131 245 F HN -0.018 nan 8.300 nan 0.000 0.585 246 G N -0.545 107.880 108.800 -0.625 0.000 2.471 246 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.219 246 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.219 246 G C 1.439 176.307 174.900 -0.055 0.000 1.125 246 G CA 0.390 45.349 45.100 -0.236 0.000 0.775 246 G HN 0.183 nan 8.290 nan 0.000 0.548 247 Q N 0.378 120.051 119.800 -0.211 0.000 2.472 247 Q HA 0.205 4.544 4.340 -0.001 0.000 0.208 247 Q C 1.517 177.418 176.000 -0.165 0.000 0.958 247 Q CA 0.287 55.959 55.803 -0.218 0.000 0.932 247 Q CB -0.162 28.263 28.738 -0.522 0.000 1.007 247 Q HN 0.445 nan 8.270 nan 0.000 0.508 248 A N 3.099 125.847 122.820 -0.120 0.000 2.587 248 A HA 0.105 4.424 4.320 -0.001 0.000 0.235 248 A C -2.021 175.620 177.584 0.094 0.000 1.044 248 A CA -0.693 51.331 52.037 -0.023 0.000 0.754 248 A CB -0.394 18.671 19.000 0.109 0.000 0.968 248 A HN 0.017 nan 8.150 nan 0.000 0.509 249 P HA 0.229 nan 4.420 nan 0.000 0.269 249 P C 0.151 177.586 177.300 0.224 0.000 1.217 249 P CA 0.502 63.664 63.100 0.103 0.000 0.783 249 P CB 0.410 32.145 31.700 0.058 0.000 0.898 250 A N 2.156 125.073 122.820 0.162 0.000 2.561 250 A HA 0.390 4.709 4.320 -0.001 0.000 0.234 250 A C -0.043 177.693 177.584 0.254 0.000 1.055 250 A CA 0.729 52.854 52.037 0.146 0.000 0.756 250 A CB -1.079 17.957 19.000 0.061 0.000 0.986 250 A HN 0.532 nan 8.150 nan 0.000 0.505 251 F N -0.709 119.236 119.950 -0.008 0.000 2.711 251 F HA 0.787 5.314 4.527 -0.001 0.000 0.313 251 F C -0.375 175.413 175.800 -0.019 0.000 1.141 251 F CA -0.870 57.121 58.000 -0.014 0.000 0.941 251 F CB 0.956 39.944 39.000 -0.019 0.000 1.349 251 F HN 0.366 nan 8.300 nan 0.000 0.464 252 S N -0.541 115.242 115.700 0.138 0.000 2.566 252 S HA 0.467 4.936 4.470 -0.001 0.000 0.298 252 S C -1.886 172.860 174.600 0.244 0.000 1.083 252 S CA -0.609 57.626 58.200 0.057 0.000 0.978 252 S CB 1.290 64.529 63.200 0.066 0.000 1.073 252 S HN 0.877 nan 8.310 nan 0.000 0.491 253 H N 1.386 120.509 119.070 0.088 0.000 2.689 253 H HA 0.532 5.088 4.556 -0.001 0.000 0.346 253 H C -1.599 173.740 175.328 0.018 0.000 1.037 253 H CA -0.948 55.177 56.048 0.128 0.000 1.234 253 H CB 0.907 30.813 29.762 0.239 0.000 1.572 253 H HN 0.368 nan 8.280 nan 0.000 0.524 254 L N 6.837 128.157 121.223 0.161 0.000 2.264 254 L HA 0.331 4.671 4.340 -0.001 0.000 0.287 254 L C -1.736 175.100 176.870 -0.058 0.000 1.039 254 L CA -0.340 54.464 54.840 -0.060 0.000 0.829 254 L CB 0.225 42.198 42.059 -0.142 0.000 1.211 254 L HN 0.486 nan 8.230 nan 0.000 0.427 255 L N 5.200 126.307 121.223 -0.193 0.000 2.331 255 L HA 0.703 5.042 4.340 -0.001 0.000 0.275 255 L C -0.310 176.661 176.870 0.169 0.000 1.022 255 L CA -0.225 54.566 54.840 -0.080 0.000 0.812 255 L CB 1.716 43.615 42.059 -0.266 0.000 1.257 255 L HN 0.709 nan 8.230 nan 0.000 0.435 256 D N 0.615 121.168 120.400 0.255 0.000 2.736 256 D HA 0.579 5.218 4.640 -0.001 0.000 0.223 256 D C -1.215 174.951 176.300 -0.222 0.000 1.231 256 D CA -0.530 53.488 54.000 0.030 0.000 0.818 256 D CB 2.905 43.699 40.800 -0.011 0.000 1.587 256 D HN 0.410 nan 8.370 nan 0.000 0.463 257 E N 0.283 120.108 120.200 -0.626 0.000 2.354 257 E HA 0.319 4.668 4.350 -0.001 0.000 0.283 257 E C -1.520 174.502 176.600 -0.963 0.000 0.938 257 E CA -0.616 55.160 56.400 -1.041 0.000 0.777 257 E CB 1.501 29.877 29.700 -2.207 0.000 1.222 257 E HN 0.246 nan 8.360 nan 0.000 0.423 258 R N 3.587 123.599 120.500 -0.813 0.000 2.221 258 R HA 0.442 4.781 4.340 -0.001 0.000 0.327 258 R C -0.657 175.122 176.300 -0.867 0.000 1.033 258 R CA -0.298 55.408 56.100 -0.657 0.000 0.887 258 R CB -0.072 29.998 30.300 -0.385 0.000 1.057 258 R HN 0.397 nan 8.270 nan 0.000 0.455 259 F N -0.562 118.982 119.950 -0.677 0.000 2.497 259 F HA 0.188 4.715 4.527 -0.001 0.000 0.331 259 F C 2.137 177.594 175.800 -0.572 0.000 1.060 259 F CA -0.669 56.873 58.000 -0.765 0.000 0.989 259 F CB 0.930 38.981 39.000 -1.581 0.000 1.245 259 F HN 0.517 nan 8.300 nan 0.000 0.486 260 T N -2.531 111.934 114.554 -0.148 0.000 2.778 260 T HA -0.217 4.132 4.350 -0.001 0.000 0.269 260 T C 1.234 175.944 174.700 0.016 0.000 1.050 260 T CA 1.512 63.596 62.100 -0.028 0.000 1.137 260 T CB -0.469 68.456 68.868 0.094 0.000 0.860 260 T HN 0.762 nan 8.240 nan 0.000 0.468 261 W N 1.869 123.214 121.300 0.074 0.000 3.290 261 W HA 0.574 5.233 4.660 -0.001 0.000 0.287 261 W C 0.544 177.081 176.519 0.031 0.000 1.288 261 W CA -0.363 56.998 57.345 0.026 0.000 1.725 261 W CB -0.831 28.617 29.460 -0.020 0.000 1.103 261 W HN 0.598 nan 8.180 nan 0.000 0.670 262 G N 0.209 108.873 108.800 -0.226 0.000 2.361 262 G HA2 0.264 4.224 3.960 -0.001 0.000 0.331 262 G HA3 0.264 4.224 3.960 -0.001 0.000 0.331 262 G C -0.809 173.912 174.900 -0.298 0.000 1.324 262 G CA -0.590 44.416 45.100 -0.157 0.000 0.984 262 G HN 0.335 nan 8.290 nan 0.000 0.586 263 G N -1.440 107.255 108.800 -0.174 0.000 2.420 263 G HA2 0.700 4.659 3.960 -0.001 0.000 0.284 263 G HA3 0.700 4.659 3.960 -0.001 0.000 0.284 263 G C -0.581 174.258 174.900 -0.102 0.000 1.177 263 G CA -0.126 44.863 45.100 -0.186 0.000 0.841 263 G HN 1.355 nan 8.290 nan 0.000 0.527 264 V N 1.154 120.998 119.914 -0.117 0.000 2.709 264 V HA 0.530 4.649 4.120 -0.001 0.000 0.308 264 V C -0.401 175.688 176.094 -0.008 0.000 1.062 264 V CA -0.789 61.507 62.300 -0.005 0.000 0.901 264 V CB 1.881 33.746 31.823 0.070 0.000 1.003 264 V HN 0.909 nan 8.190 nan 0.000 0.425 265 E N 3.990 124.262 120.200 0.120 0.000 2.234 265 E HA 0.739 5.088 4.350 -0.001 0.000 0.266 265 E C -1.965 174.799 176.600 0.274 0.000 0.877 265 E CA -0.651 55.866 56.400 0.196 0.000 0.758 265 E CB 1.937 31.772 29.700 0.226 0.000 1.170 265 E HN 0.623 nan 8.360 nan 0.000 0.415 266 L N 3.980 125.331 121.223 0.213 0.000 2.365 266 L HA 0.468 4.808 4.340 -0.001 0.000 0.273 266 L C -0.655 176.295 176.870 0.134 0.000 1.000 266 L CA -0.719 54.161 54.840 0.066 0.000 0.819 266 L CB 2.009 43.922 42.059 -0.243 0.000 1.284 266 L HN 0.583 nan 8.230 nan 0.000 0.418 267 H N 3.366 122.440 119.070 0.007 0.000 2.595 267 H HA 0.426 4.981 4.556 -0.001 0.000 0.313 267 H C -1.220 174.210 175.328 0.170 0.000 1.023 267 H CA -0.776 55.310 56.048 0.063 0.000 1.218 267 H CB 1.309 31.193 29.762 0.203 0.000 1.403 267 H HN 0.263 nan 8.280 nan 0.000 0.477 268 F N 2.087 122.123 119.950 0.142 0.000 2.436 268 F HA 0.189 4.715 4.527 -0.002 0.000 0.340 268 F C 0.504 176.274 175.800 -0.049 0.000 1.113 268 F CA -1.210 56.814 58.000 0.039 0.000 1.022 268 F CB 1.194 40.210 39.000 0.027 0.000 1.128 268 F HN 0.455 nan 8.300 nan 0.000 0.466 269 D N 2.426 122.886 120.400 0.101 0.000 2.177 269 D HA 0.493 5.132 4.640 -0.001 0.000 0.247 269 D C -0.598 175.559 176.300 -0.237 0.000 1.063 269 D CA -0.046 53.906 54.000 -0.080 0.000 0.867 269 D CB 2.408 43.193 40.800 -0.024 0.000 1.168 269 D HN 0.112 nan 8.370 nan 0.000 0.445 270 V N 2.364 121.979 119.914 -0.499 0.000 2.588 270 V HA 0.369 4.488 4.120 -0.001 0.000 0.304 270 V C -0.237 175.641 176.094 -0.361 0.000 1.042 270 V CA -0.713 61.222 62.300 -0.608 0.000 0.877 270 V CB 2.072 33.059 31.823 -1.393 0.000 0.996 270 V HN 0.409 nan 8.190 nan 0.000 0.425 271 E N 3.042 123.169 120.200 -0.122 0.000 2.275 271 E HA 0.492 4.841 4.350 -0.001 0.000 0.270 271 E C -0.751 175.915 176.600 0.109 0.000 0.882 271 E CA -0.892 55.509 56.400 0.002 0.000 0.758 271 E CB 1.995 31.698 29.700 0.004 0.000 1.195 271 E HN 0.603 nan 8.360 nan 0.000 0.419 272 K N 1.174 121.665 120.400 0.151 0.000 3.069 272 K HA -0.279 4.040 4.320 -0.001 0.000 0.267 272 K C 0.676 177.489 176.600 0.354 0.000 1.082 272 K CA 0.613 57.030 56.287 0.217 0.000 0.782 272 K CB -1.484 31.131 32.500 0.192 0.000 1.230 272 K HN 1.095 nan 8.250 nan 0.000 0.488 273 G N -0.205 108.791 108.800 0.327 0.000 2.184 273 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.264 273 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.264 273 G C -0.126 174.963 174.900 0.314 0.000 0.975 273 G CA 0.733 46.105 45.100 0.452 0.000 0.642 273 G HN 0.619 nan 8.290 nan 0.000 0.536 274 H N -0.614 118.553 119.070 0.162 0.000 2.472 274 H HA 0.450 5.006 4.556 -0.001 0.000 0.338 274 H C 0.461 175.746 175.328 -0.071 0.000 1.133 274 H CA -0.815 55.267 56.048 0.056 0.000 1.216 274 H CB 1.482 31.266 29.762 0.037 0.000 1.497 274 H HN 0.125 nan 8.280 nan 0.000 0.500 275 I N 2.655 123.214 120.570 -0.020 0.000 2.494 275 I HA -0.096 4.073 4.170 -0.001 0.000 0.289 275 I C 1.583 177.655 176.117 -0.075 0.000 1.106 275 I CA 0.177 61.383 61.300 -0.157 0.000 1.369 275 I CB 0.756 38.541 38.000 -0.358 0.000 1.410 275 I HN 0.696 nan 8.210 nan 0.000 0.523 276 T N 2.965 117.479 114.554 -0.065 0.000 3.051 276 T HA 0.099 4.448 4.350 -0.001 0.000 0.255 276 T C 0.806 175.493 174.700 -0.021 0.000 1.085 276 T CA 0.046 62.125 62.100 -0.034 0.000 1.109 276 T CB 0.255 69.106 68.868 -0.030 0.000 0.921 276 T HN 0.566 nan 8.240 nan 0.000 0.488 277 R N 0.203 120.697 120.500 -0.011 0.000 2.548 277 R HA 0.649 4.988 4.340 -0.001 0.000 0.280 277 R C -2.167 174.187 176.300 0.090 0.000 1.061 277 R CA -0.551 55.567 56.100 0.031 0.000 0.915 277 R CB 1.874 32.204 30.300 0.050 0.000 1.210 277 R HN 0.248 nan 8.270 nan 0.000 0.442 278 A N 3.875 126.756 122.820 0.100 0.000 2.356 278 A HA 0.527 4.846 4.320 -0.001 0.000 0.310 278 A C -1.232 176.422 177.584 0.117 0.000 1.075 278 A CA -0.660 51.517 52.037 0.232 0.000 0.746 278 A CB 1.809 20.943 19.000 0.224 0.000 1.221 278 A HN 0.716 nan 8.150 nan 0.000 0.443 279 Q N 0.843 120.702 119.800 0.098 0.000 2.356 279 Q HA 0.632 4.971 4.340 -0.001 0.000 0.270 279 Q C -1.247 174.564 176.000 -0.314 0.000 1.058 279 Q CA -0.847 54.849 55.803 -0.178 0.000 0.802 279 Q CB 2.855 31.475 28.738 -0.196 0.000 1.303 279 Q HN 0.501 nan 8.270 nan 0.000 0.444 280 V N 2.743 122.337 119.914 -0.533 0.000 2.555 280 V HA 0.583 4.702 4.120 -0.001 0.000 0.302 280 V C -1.044 174.567 176.094 -0.805 0.000 1.038 280 V CA -0.678 61.368 62.300 -0.425 0.000 0.887 280 V CB 0.985 32.706 31.823 -0.170 0.000 0.991 280 V HN 0.582 nan 8.190 nan 0.000 0.434 281 F N 1.781 121.693 119.950 -0.063 0.000 2.529 281 F HA 0.768 5.294 4.527 -0.001 0.000 0.320 281 F C 0.192 175.981 175.800 -0.020 0.000 1.118 281 F CA -0.515 57.453 58.000 -0.054 0.000 0.915 281 F CB 2.420 41.372 39.000 -0.080 0.000 1.161 281 F HN 0.453 nan 8.300 nan 0.000 0.445 282 T N 0.545 115.174 114.554 0.125 0.000 2.932 282 T HA 0.315 4.664 4.350 -0.001 0.000 0.318 282 T C -1.020 173.724 174.700 0.072 0.000 1.265 282 T CA -0.680 61.473 62.100 0.088 0.000 1.036 282 T CB 1.243 70.163 68.868 0.087 0.000 1.209 282 T HN 0.710 nan 8.240 nan 0.000 0.484 283 D N 1.468 121.901 120.400 0.055 0.000 2.501 283 D HA 0.223 4.862 4.640 -0.001 0.000 0.226 283 D C 0.669 177.012 176.300 0.071 0.000 1.198 283 D CA -0.287 53.742 54.000 0.049 0.000 0.830 283 D CB 0.133 40.948 40.800 0.025 0.000 1.014 283 D HN 0.333 nan 8.370 nan 0.000 0.496 284 S N 0.246 116.019 115.700 0.121 0.000 2.558 284 S HA 0.018 4.487 4.470 -0.001 0.000 0.291 284 S C 1.333 176.005 174.600 0.120 0.000 1.306 284 S CA -0.423 57.898 58.200 0.202 0.000 1.056 284 S CB 0.349 63.738 63.200 0.316 0.000 0.836 284 S HN 0.332 nan 8.310 nan 0.000 0.504 285 L N 3.368 124.660 121.223 0.116 0.000 2.465 285 L HA 0.056 4.395 4.340 -0.001 0.000 0.224 285 L C 0.383 177.279 176.870 0.044 0.000 1.145 285 L CA 0.674 55.555 54.840 0.068 0.000 0.834 285 L CB -0.512 41.584 42.059 0.063 0.000 0.944 285 L HN 0.613 nan 8.230 nan 0.000 0.451 286 N N -0.330 118.392 118.700 0.037 0.000 2.844 286 N HA 0.144 4.883 4.740 -0.001 0.000 0.268 286 N C -1.997 173.495 175.510 -0.029 0.000 1.574 286 N CA -0.816 52.233 53.050 -0.001 0.000 0.838 286 N CB 0.976 39.445 38.487 -0.030 0.000 1.177 286 N HN -0.073 nan 8.380 nan 0.000 0.495 287 P HA -0.002 nan 4.420 nan 0.000 0.236 287 P C 1.077 178.314 177.300 -0.105 0.000 1.177 287 P CA 0.319 63.397 63.100 -0.036 0.000 0.773 287 P CB 0.473 32.168 31.700 -0.008 0.000 0.878 288 A N 2.369 125.128 122.820 -0.101 0.000 1.892 288 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 288 A C 0.018 177.325 177.584 -0.463 0.000 1.188 288 A CA 2.101 54.054 52.037 -0.140 0.000 0.631 288 A CB -2.211 16.822 19.000 0.056 0.000 0.822 288 A HN 0.245 nan 8.150 nan 0.000 0.447 289 P HA -0.082 nan 4.420 nan 0.000 0.219 289 P C 1.454 178.430 177.300 -0.541 0.000 1.150 289 P CA 0.866 63.254 63.100 -1.185 0.000 0.814 289 P CB -0.216 30.906 31.700 -0.964 0.000 0.787 290 L N -0.127 120.906 121.223 -0.317 0.000 2.093 290 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 290 L C 2.573 179.357 176.870 -0.143 0.000 1.085 290 L CA 1.510 56.254 54.840 -0.160 0.000 0.755 290 L CB -1.156 40.865 42.059 -0.063 0.000 0.904 290 L HN -0.033 nan 8.230 nan 0.000 0.435 291 E N 0.562 120.666 120.200 -0.160 0.000 2.110 291 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 291 E C 2.371 178.904 176.600 -0.113 0.000 0.988 291 E CA 1.098 57.423 56.400 -0.125 0.000 0.804 291 E CB -0.201 29.440 29.700 -0.097 0.000 0.745 291 E HN 0.505 nan 8.360 nan 0.000 0.458 292 A N 1.390 124.113 122.820 -0.161 0.000 1.902 292 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 292 A C 2.190 179.730 177.584 -0.073 0.000 1.181 292 A CA 1.037 53.017 52.037 -0.096 0.000 0.623 292 A CB -0.533 18.396 19.000 -0.118 0.000 0.818 292 A HN 0.230 nan 8.150 nan 0.000 0.443 293 L N -0.159 121.001 121.223 -0.106 0.000 2.046 293 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 293 L C 2.641 179.502 176.870 -0.015 0.000 1.077 293 L CA 2.167 56.977 54.840 -0.050 0.000 0.747 293 L CB -0.762 41.272 42.059 -0.042 0.000 0.896 293 L HN 0.347 nan 8.230 nan 0.000 0.432 294 A N -0.551 122.253 122.820 -0.026 0.000 1.908 294 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 294 A C 2.334 179.910 177.584 -0.013 0.000 1.181 294 A CA 1.684 53.715 52.037 -0.011 0.000 0.627 294 A CB -1.567 17.394 19.000 -0.065 0.000 0.818 294 A HN 0.535 nan 8.150 nan 0.000 0.445 295 G N -0.899 107.886 108.800 -0.024 0.000 2.403 295 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.216 295 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.216 295 G C 1.718 176.609 174.900 -0.014 0.000 1.154 295 G CA 0.707 45.797 45.100 -0.018 0.000 0.784 295 G HN 0.559 nan 8.290 nan 0.000 0.538 296 R N -0.340 120.152 120.500 -0.013 0.000 2.235 296 R HA 0.221 4.560 4.340 -0.001 0.000 0.213 296 R C 2.232 178.516 176.300 -0.027 0.000 1.059 296 R CA 0.180 56.272 56.100 -0.013 0.000 0.997 296 R CB -0.212 30.084 30.300 -0.006 0.000 0.884 296 R HN 0.311 nan 8.270 nan 0.000 0.462 297 L N 0.668 121.870 121.223 -0.035 0.000 2.478 297 L HA -0.039 4.300 4.340 -0.001 0.000 0.223 297 L C 1.083 177.898 176.870 -0.092 0.000 1.140 297 L CA 0.255 55.048 54.840 -0.078 0.000 0.842 297 L CB -0.124 41.880 42.059 -0.091 0.000 0.953 297 L HN 0.220 nan 8.230 nan 0.000 0.452 298 Q N 0.198 119.967 119.800 -0.052 0.000 2.289 298 Q HA 0.200 4.539 4.340 -0.001 0.000 0.273 298 Q C 1.091 177.075 176.000 -0.027 0.000 1.029 298 Q CA 0.941 56.718 55.803 -0.043 0.000 0.896 298 Q CB 0.567 29.290 28.738 -0.024 0.000 1.182 298 Q HN 0.326 nan 8.270 nan 0.000 0.385 299 G N 2.485 111.278 108.800 -0.011 0.000 2.199 299 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.254 299 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.254 299 G C 0.223 175.196 174.900 0.123 0.000 0.982 299 G CA -0.071 45.056 45.100 0.045 0.000 0.632 299 G HN 0.835 nan 8.290 nan 0.000 0.529 300 C N 1.919 121.223 119.300 0.007 0.000 2.644 300 C HA 0.594 5.053 4.460 -0.001 0.000 0.417 300 C C 1.654 176.590 174.990 -0.091 0.000 1.304 300 C CA -0.881 58.109 59.018 -0.047 0.000 2.035 300 C CB -0.601 27.067 27.740 -0.120 0.000 2.673 300 C HN 0.495 nan 8.230 nan 0.000 0.602 301 L N 4.875 125.977 121.223 -0.201 0.000 2.525 301 L HA 0.012 4.351 4.340 -0.001 0.000 0.278 301 L C 0.054 176.818 176.870 -0.177 0.000 1.218 301 L CA 0.102 54.737 54.840 -0.342 0.000 0.878 301 L CB 0.220 41.975 42.059 -0.507 0.000 1.127 301 L HN 0.774 nan 8.230 nan 0.000 0.492 302 Y N 5.489 125.694 120.300 -0.158 0.000 2.603 302 Y HA 0.248 4.797 4.550 -0.002 0.000 0.341 302 Y C 0.137 176.027 175.900 -0.017 0.000 1.272 302 Y CA -0.005 58.038 58.100 -0.095 0.000 1.891 302 Y CB -0.314 38.117 38.460 -0.047 0.000 1.910 302 Y HN 0.441 nan 8.280 nan 0.000 0.432 303 R N 2.345 122.669 120.500 -0.293 0.000 2.561 303 R HA 0.510 4.849 4.340 -0.001 0.000 0.266 303 R C 0.432 176.559 176.300 -0.288 0.000 1.091 303 R CA 0.144 56.054 56.100 -0.318 0.000 0.927 303 R CB 1.160 31.107 30.300 -0.587 0.000 1.240 303 R HN 0.440 nan 8.270 nan 0.000 0.449 304 A N 2.520 125.204 122.820 -0.227 0.000 1.917 304 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 304 A C 1.415 178.908 177.584 -0.152 0.000 1.182 304 A CA 2.238 54.172 52.037 -0.171 0.000 0.633 304 A CB -0.542 18.389 19.000 -0.115 0.000 0.819 304 A HN 0.923 nan 8.150 nan 0.000 0.448 305 D N -0.651 119.646 120.400 -0.171 0.000 2.117 305 D HA -0.189 4.450 4.640 -0.001 0.000 0.197 305 D C 1.679 177.895 176.300 -0.140 0.000 0.987 305 D CA 1.569 55.484 54.000 -0.142 0.000 0.829 305 D CB -0.535 40.173 40.800 -0.152 0.000 0.961 305 D HN 0.348 nan 8.370 nan 0.000 0.460 306 M N 0.031 119.520 119.600 -0.184 0.000 2.236 306 M HA 0.145 4.624 4.480 -0.001 0.000 0.266 306 M C 2.549 178.772 176.300 -0.128 0.000 1.070 306 M CA 0.485 55.687 55.300 -0.162 0.000 1.137 306 M CB -0.833 31.640 32.600 -0.212 0.000 1.378 306 M HN 0.065 nan 8.290 nan 0.000 0.426 307 L N -0.277 120.863 121.223 -0.139 0.000 2.056 307 L HA -0.217 4.122 4.340 -0.001 0.000 0.207 307 L C 2.572 179.410 176.870 -0.054 0.000 1.078 307 L CA 1.181 55.964 54.840 -0.095 0.000 0.749 307 L CB -0.635 41.363 42.059 -0.102 0.000 0.901 307 L HN 0.390 nan 8.230 nan 0.000 0.433 308 Q N -0.459 119.305 119.800 -0.060 0.000 2.119 308 Q HA -0.227 4.112 4.340 -0.001 0.000 0.201 308 Q C 2.236 178.219 176.000 -0.030 0.000 0.972 308 Q CA 1.214 56.998 55.803 -0.032 0.000 0.847 308 Q CB -0.077 28.642 28.738 -0.032 0.000 0.903 308 Q HN 0.575 nan 8.270 nan 0.000 0.433 309 Q N 0.243 120.015 119.800 -0.046 0.000 2.096 309 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 309 Q C 1.938 177.921 176.000 -0.029 0.000 0.982 309 Q CA 1.015 56.795 55.803 -0.039 0.000 0.850 309 Q CB 0.104 28.811 28.738 -0.052 0.000 0.901 309 Q HN 0.314 nan 8.270 nan 0.000 0.422 310 E N -0.078 120.103 120.200 -0.032 0.000 2.072 310 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 310 E C 2.145 178.740 176.600 -0.008 0.000 0.985 310 E CA 0.758 57.145 56.400 -0.021 0.000 0.801 310 E CB -0.345 29.338 29.700 -0.028 0.000 0.750 310 E HN 0.385 nan 8.360 nan 0.000 0.452 311 C N 0.997 120.295 119.300 -0.004 0.000 2.432 311 C HA -0.114 4.345 4.460 -0.001 0.000 0.277 311 C C 2.528 177.514 174.990 -0.007 0.000 1.249 311 C CA 0.802 59.820 59.018 -0.000 0.000 1.725 311 C CB -0.794 26.958 27.740 0.019 0.000 2.028 311 C HN 0.488 nan 8.230 nan 0.000 0.477 312 E N 0.598 120.794 120.200 -0.005 0.000 2.285 312 E HA -0.014 4.335 4.350 -0.001 0.000 0.194 312 E C 2.194 178.796 176.600 0.003 0.000 0.997 312 E CA 0.829 57.226 56.400 -0.005 0.000 0.845 312 E CB -0.165 29.531 29.700 -0.007 0.000 0.782 312 E HN 0.652 nan 8.360 nan 0.000 0.491 313 A N 0.763 123.586 122.820 0.006 0.000 2.067 313 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 313 A C 1.978 179.589 177.584 0.045 0.000 1.158 313 A CA 0.777 52.824 52.037 0.015 0.000 0.661 313 A CB -0.385 18.620 19.000 0.009 0.000 0.801 313 A HN 0.175 nan 8.150 nan 0.000 0.452 314 L N -0.508 120.753 121.223 0.063 0.000 2.465 314 L HA -0.050 4.289 4.340 -0.001 0.000 0.224 314 L C 2.025 179.004 176.870 0.182 0.000 1.145 314 L CA 0.203 55.138 54.840 0.158 0.000 0.834 314 L CB -0.342 41.766 42.059 0.080 0.000 0.944 314 L HN 0.381 nan 8.230 nan 0.000 0.451 315 L N -1.345 119.923 121.223 0.075 0.000 2.191 315 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 315 L C 2.450 179.332 176.870 0.019 0.000 1.103 315 L CA 0.608 55.474 54.840 0.043 0.000 0.769 315 L CB -0.543 41.520 42.059 0.007 0.000 0.908 315 L HN 0.088 nan 8.230 nan 0.000 0.438 316 V N -0.303 119.616 119.914 0.009 0.000 2.261 316 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 316 V C 1.794 177.830 176.094 -0.097 0.000 1.047 316 V CA 2.003 64.282 62.300 -0.035 0.000 1.015 316 V CB -0.336 31.469 31.823 -0.030 0.000 0.642 316 V HN 0.422 nan 8.190 nan 0.000 0.446 317 D N -1.543 118.770 120.400 -0.145 0.000 2.354 317 D HA 0.098 4.737 4.640 -0.001 0.000 0.209 317 D C 0.336 176.163 176.300 -0.790 0.000 1.015 317 D CA 0.488 54.223 54.000 -0.442 0.000 0.867 317 D CB 0.297 40.775 40.800 -0.536 0.000 0.933 317 D HN 0.486 nan 8.370 nan 0.000 0.520 318 F N 0.367 120.285 119.950 -0.053 0.000 2.679 318 F HA 0.256 4.782 4.527 -0.001 0.000 0.354 318 F C -1.583 174.171 175.800 -0.076 0.000 1.423 318 F CA -1.565 56.395 58.000 -0.066 0.000 1.141 318 F CB 1.324 40.278 39.000 -0.077 0.000 1.168 318 F HN -0.160 nan 8.300 nan 0.000 0.530 319 P HA -0.148 nan 4.420 nan 0.000 0.222 319 P C 0.984 178.274 177.300 -0.017 0.000 1.147 319 P CA 1.329 64.422 63.100 -0.011 0.000 0.790 319 P CB 0.434 32.112 31.700 -0.037 0.000 0.780 320 E N -0.006 120.188 120.200 -0.009 0.000 2.347 320 E HA -0.102 4.248 4.350 -0.001 0.000 0.196 320 E C 1.006 177.574 176.600 -0.054 0.000 1.008 320 E CA 0.847 57.232 56.400 -0.025 0.000 0.852 320 E CB -0.241 29.450 29.700 -0.014 0.000 0.783 320 E HN 0.380 nan 8.360 nan 0.000 0.505 321 Q N 0.111 119.878 119.800 -0.054 0.000 2.225 321 Q HA 0.088 4.427 4.340 -0.001 0.000 0.259 321 Q C 1.266 177.152 176.000 -0.190 0.000 0.872 321 Q CA -0.056 55.651 55.803 -0.161 0.000 1.042 321 Q CB 0.705 29.331 28.738 -0.187 0.000 1.142 321 Q HN 0.286 nan 8.270 nan 0.000 0.463 322 E N 1.143 121.270 120.200 -0.121 0.000 2.085 322 E HA -0.295 4.054 4.350 -0.001 0.000 0.194 322 E C 1.638 178.148 176.600 -0.150 0.000 0.994 322 E CA 1.292 57.627 56.400 -0.108 0.000 0.801 322 E CB 0.232 29.894 29.700 -0.063 0.000 0.743 322 E HN 0.283 nan 8.360 nan 0.000 0.453 323 K N 0.299 120.595 120.400 -0.173 0.000 2.026 323 K HA -0.230 4.089 4.320 -0.001 0.000 0.208 323 K C 1.946 178.358 176.600 -0.313 0.000 1.048 323 K CA 1.903 58.087 56.287 -0.172 0.000 0.929 323 K CB -0.002 32.417 32.500 -0.135 0.000 0.713 323 K HN 0.055 nan 8.250 nan 0.000 0.439 324 E N 0.927 120.748 120.200 -0.632 0.000 2.051 324 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 324 E C 2.022 178.184 176.600 -0.730 0.000 0.991 324 E CA 1.370 57.000 56.400 -1.283 0.000 0.799 324 E CB -0.124 28.506 29.700 -1.783 0.000 0.748 324 E HN 0.266 nan 8.360 nan 0.000 0.449 325 L N 0.294 121.245 121.223 -0.453 0.000 2.083 325 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 325 L C 2.449 179.254 176.870 -0.109 0.000 1.083 325 L CA 1.190 55.887 54.840 -0.237 0.000 0.752 325 L CB -0.233 41.729 42.059 -0.163 0.000 0.899 325 L HN 0.064 nan 8.230 nan 0.000 0.433 326 R N -0.292 120.153 120.500 -0.092 0.000 2.090 326 R HA -0.119 4.221 4.340 -0.001 0.000 0.228 326 R C 2.142 178.477 176.300 0.058 0.000 1.110 326 R CA 1.039 57.133 56.100 -0.009 0.000 0.973 326 R CB -0.157 30.139 30.300 -0.007 0.000 0.869 326 R HN 0.458 nan 8.270 nan 0.000 0.440 327 E N 0.727 120.965 120.200 0.062 0.000 2.047 327 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 327 E C 1.990 178.753 176.600 0.272 0.000 0.987 327 E CA 0.924 57.451 56.400 0.213 0.000 0.799 327 E CB -0.127 29.768 29.700 0.325 0.000 0.752 327 E HN 0.085 nan 8.360 nan 0.000 0.449 328 L N 1.077 122.354 121.223 0.090 0.000 2.013 328 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 328 L C 2.475 179.563 176.870 0.364 0.000 1.073 328 L CA 1.982 56.965 54.840 0.240 0.000 0.753 328 L CB -0.683 41.444 42.059 0.114 0.000 0.890 328 L HN 0.000 nan 8.230 nan 0.000 0.432 329 S N -0.977 114.834 115.700 0.185 0.000 2.359 329 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 329 S C 2.138 176.821 174.600 0.137 0.000 1.035 329 S CA 1.364 59.641 58.200 0.128 0.000 1.018 329 S CB -0.524 62.712 63.200 0.060 0.000 0.876 329 S HN 0.649 nan 8.310 nan 0.000 0.448 330 A N 0.186 123.111 122.820 0.176 0.000 1.902 330 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 330 A C 1.901 179.612 177.584 0.211 0.000 1.181 330 A CA 1.596 53.732 52.037 0.165 0.000 0.623 330 A CB -1.299 17.806 19.000 0.174 0.000 0.818 330 A HN 0.889 nan 8.150 nan 0.000 0.443 331 W N 0.104 121.517 121.300 0.189 0.000 2.355 331 W HA -0.181 4.478 4.660 -0.002 0.000 0.309 331 W C 2.165 178.765 176.519 0.135 0.000 1.206 331 W CA 1.947 59.408 57.345 0.194 0.000 1.284 331 W CB -0.337 29.336 29.460 0.355 0.000 1.145 331 W HN 0.323 nan 8.180 nan 0.000 0.502 332 M N 0.668 120.116 119.600 -0.253 0.000 2.117 332 M HA -0.121 4.359 4.480 -0.001 0.000 0.262 332 M C 2.222 178.270 176.300 -0.419 0.000 1.065 332 M CA 2.312 57.214 55.300 -0.663 0.000 1.114 332 M CB -0.521 31.975 32.600 -0.173 0.000 1.361 332 M HN 0.127 nan 8.290 nan 0.000 0.408 333 A N 0.190 122.891 122.820 -0.198 0.000 1.883 333 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 333 A C 2.263 179.752 177.584 -0.158 0.000 1.186 333 A CA 2.027 53.976 52.037 -0.148 0.000 0.624 333 A CB -1.769 17.191 19.000 -0.067 0.000 0.822 333 A HN 0.629 nan 8.150 nan 0.000 0.444 334 G N -0.988 107.724 108.800 -0.146 0.000 2.422 334 G HA2 0.070 4.029 3.960 -0.001 0.000 0.218 334 G HA3 0.070 4.029 3.960 -0.001 0.000 0.218 334 G C 1.605 176.424 174.900 -0.135 0.000 1.140 334 G CA 1.283 46.330 45.100 -0.089 0.000 0.775 334 G HN 0.839 nan 8.290 nan 0.000 0.545 335 A N 0.319 122.935 122.820 -0.339 0.000 2.014 335 A HA 0.199 4.518 4.320 -0.001 0.000 0.218 335 A C 2.434 179.961 177.584 -0.095 0.000 1.163 335 A CA 1.908 53.768 52.037 -0.295 0.000 0.652 335 A CB -0.279 18.280 19.000 -0.734 0.000 0.808 335 A HN 0.882 nan 8.150 nan 0.000 0.449 336 V N -3.522 116.281 119.914 -0.184 0.000 3.644 336 V HA 0.268 4.388 4.120 -0.001 0.000 0.267 336 V C 0.946 176.968 176.094 -0.120 0.000 1.277 336 V CA -0.293 61.859 62.300 -0.246 0.000 1.096 336 V CB -0.677 30.765 31.823 -0.636 0.000 0.828 336 V HN 0.363 nan 8.190 nan 0.000 0.446 337 R N 0.000 120.499 120.500 -0.001 0.000 2.786 337 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 337 R CA 0.000 56.184 56.100 0.139 0.000 0.921 337 R CB 0.000 30.350 30.300 0.083 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535