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 1cs1_1_B DATA FIRST_RESID 3 DATA SEQUENCE RKQATIAVRS GLNDDEQYGC VVPPIHLSST YNFTGFNEPR AHDYSRRGNP DATA SEQUENCE TRDVVQRALA ELEGGAGAVL TNTGMSAIHL VTTVFLKPGD LLVAPHDCYG DATA SEQUENCE GSYRLFDSLA KRGCYRVLFV DQGDEQALRA ALAEKPKLVL VESPSNPLLR DATA SEQUENCE VVDIAKICHL AREVGAVSVV DNTFLSPALQ NPLALGADLV LHSCTXYLNG DATA SEQUENCE HSDVVAGVVI AKDPDVVTEL AWWANNIGVT GGAFDSYLLL RGLRTLVPRM DATA SEQUENCE ELAQRNAQAI VKYLQTQPLV KKLYHPSLPE NQGHEIAARQ QKGFGAMLSF DATA SEQUENCE ELDGDEQTLR RFLGGLSLFT LAESLGGVES LISHAATMTH AGMAPEARAA DATA SEQUENCE AGISETLLRI STGIEDGEDL IADLENGFRA ANKG 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.298 176.300 -0.003 0.000 0.893 3 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 3 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 4 K N 1.512 121.909 120.400 -0.005 0.000 2.155 4 K HA 0.156 4.476 4.320 -0.001 0.000 0.237 4 K C 0.557 177.153 176.600 -0.007 0.000 1.040 4 K CA -0.632 55.651 56.287 -0.006 0.000 0.912 4 K CB 0.744 33.239 32.500 -0.008 0.000 1.137 4 K HN 0.704 nan 8.250 nan 0.000 0.498 5 Q N 0.435 120.229 119.800 -0.009 0.000 2.045 5 Q HA -0.204 4.135 4.340 -0.001 0.000 0.206 5 Q C 1.966 177.959 176.000 -0.011 0.000 0.991 5 Q CA 2.383 58.180 55.803 -0.011 0.000 0.851 5 Q CB -0.304 28.425 28.738 -0.014 0.000 0.911 5 Q HN 0.737 nan 8.270 nan 0.000 0.418 6 A N -0.601 122.212 122.820 -0.011 0.000 2.024 6 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 6 A C 2.125 179.704 177.584 -0.008 0.000 1.164 6 A CA 1.964 53.995 52.037 -0.010 0.000 0.643 6 A CB -0.688 18.307 19.000 -0.008 0.000 0.806 6 A HN 0.423 nan 8.150 nan 0.000 0.451 7 T N -0.286 114.264 114.554 -0.007 0.000 2.937 7 T HA 0.058 4.408 4.350 -0.001 0.000 0.260 7 T C 1.761 176.457 174.700 -0.006 0.000 1.051 7 T CA 1.129 63.226 62.100 -0.006 0.000 1.141 7 T CB -0.279 68.587 68.868 -0.004 0.000 0.879 7 T HN 0.424 nan 8.240 nan 0.000 0.459 8 I N 1.506 122.071 120.570 -0.007 0.000 2.179 8 I HA -0.155 4.015 4.170 -0.001 0.000 0.242 8 I C 2.878 178.988 176.117 -0.012 0.000 1.088 8 I CA 1.141 62.437 61.300 -0.008 0.000 1.357 8 I CB -0.403 37.593 38.000 -0.007 0.000 1.051 8 I HN 0.168 nan 8.210 nan 0.000 0.409 9 A N 0.045 122.856 122.820 -0.015 0.000 1.940 9 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 9 A C 2.391 179.962 177.584 -0.022 0.000 1.176 9 A CA 1.773 53.798 52.037 -0.021 0.000 0.631 9 A CB -0.794 18.194 19.000 -0.020 0.000 0.814 9 A HN 0.274 nan 8.150 nan 0.000 0.446 10 V N -0.548 119.356 119.914 -0.016 0.000 2.535 10 V HA -0.073 4.046 4.120 -0.001 0.000 0.246 10 V C 2.267 178.353 176.094 -0.013 0.000 1.045 10 V CA 1.607 63.898 62.300 -0.016 0.000 1.058 10 V CB -0.544 31.273 31.823 -0.010 0.000 0.689 10 V HN 0.506 nan 8.190 nan 0.000 0.461 11 R N -0.671 119.824 120.500 -0.009 0.000 2.362 11 R HA 0.235 4.574 4.340 -0.001 0.000 0.227 11 R C 0.905 177.204 176.300 -0.002 0.000 0.905 11 R CA -0.028 56.070 56.100 -0.003 0.000 1.067 11 R CB 0.377 30.677 30.300 -0.000 0.000 1.078 11 R HN 0.248 nan 8.270 nan 0.000 0.516 12 S N 0.207 115.903 115.700 -0.006 0.000 2.498 12 S HA 0.271 4.741 4.470 -0.001 0.000 0.281 12 S C 1.158 175.758 174.600 0.000 0.000 1.265 12 S CA 0.986 59.184 58.200 -0.003 0.000 1.071 12 S CB 0.677 63.872 63.200 -0.008 0.000 0.894 12 S HN 0.664 nan 8.310 nan 0.000 0.491 13 G N 3.701 112.507 108.800 0.011 0.000 2.241 13 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.244 13 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.244 13 G C 0.188 175.107 174.900 0.033 0.000 0.998 13 G CA -0.096 45.018 45.100 0.023 0.000 0.621 13 G HN 0.634 nan 8.290 nan 0.000 0.519 14 L N 0.885 122.122 121.223 0.024 0.000 2.514 14 L HA 0.127 4.467 4.340 -0.001 0.000 0.280 14 L C 1.154 178.044 176.870 0.033 0.000 1.223 14 L CA 0.816 55.674 54.840 0.029 0.000 0.864 14 L CB 0.087 42.158 42.059 0.019 0.000 1.118 14 L HN 0.425 nan 8.230 nan 0.000 0.494 15 N N 1.437 120.162 118.700 0.041 0.000 2.708 15 N HA -0.258 4.481 4.740 -0.001 0.000 0.251 15 N C 0.769 176.306 175.510 0.043 0.000 1.123 15 N CA 1.332 54.407 53.050 0.041 0.000 0.739 15 N CB -1.012 37.493 38.487 0.030 0.000 1.113 15 N HN 0.789 nan 8.380 nan 0.000 0.561 16 D N 0.964 121.396 120.400 0.052 0.000 2.178 16 D HA -0.124 4.516 4.640 -0.001 0.000 0.202 16 D C 0.293 176.630 176.300 0.060 0.000 0.974 16 D CA 0.794 54.825 54.000 0.052 0.000 0.841 16 D CB 0.007 40.843 40.800 0.060 0.000 0.953 16 D HN 0.318 nan 8.370 nan 0.000 0.478 17 D N 0.217 120.667 120.400 0.082 0.000 2.346 17 D HA -0.021 4.619 4.640 -0.001 0.000 0.267 17 D C 0.276 176.610 176.300 0.058 0.000 1.320 17 D CA 0.305 54.362 54.000 0.095 0.000 0.951 17 D CB 0.640 41.518 40.800 0.129 0.000 1.079 17 D HN 0.233 nan 8.370 nan 0.000 0.509 18 E N 2.124 122.342 120.200 0.030 0.000 2.442 18 E HA -0.053 4.296 4.350 -0.001 0.000 0.195 18 E C 1.351 177.922 176.600 -0.047 0.000 1.030 18 E CA 0.143 56.542 56.400 -0.001 0.000 0.869 18 E CB 0.352 30.049 29.700 -0.005 0.000 0.857 18 E HN 0.576 nan 8.360 nan 0.000 0.505 19 Q N -0.594 119.154 119.800 -0.086 0.000 2.134 19 Q HA -0.051 4.288 4.340 -0.001 0.000 0.195 19 Q C 0.790 176.550 176.000 -0.400 0.000 0.958 19 Q CA 1.063 56.699 55.803 -0.279 0.000 0.840 19 Q CB 0.277 28.786 28.738 -0.381 0.000 0.918 19 Q HN 0.389 nan 8.270 nan 0.000 0.467 20 Y N -1.679 118.634 120.300 0.022 0.000 2.481 20 Y HA 0.303 4.853 4.550 -0.001 0.000 0.247 20 Y C 1.132 177.041 175.900 0.014 0.000 1.151 20 Y CA 0.170 58.278 58.100 0.014 0.000 1.238 20 Y CB 1.463 39.927 38.460 0.007 0.000 1.179 20 Y HN 0.327 nan 8.280 nan 0.000 0.524 21 G N 0.190 109.065 108.800 0.125 0.000 2.153 21 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.252 21 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.252 21 G C 0.133 175.086 174.900 0.089 0.000 0.994 21 G CA -0.034 45.118 45.100 0.086 0.000 0.698 21 G HN 0.308 nan 8.290 nan 0.000 0.521 22 C N -0.195 119.173 119.300 0.113 0.000 2.563 22 C HA 0.248 4.708 4.460 -0.001 0.000 0.411 22 C C 2.354 177.385 174.990 0.067 0.000 1.386 22 C CA 0.216 59.283 59.018 0.082 0.000 1.703 22 C CB 0.560 28.349 27.740 0.082 0.000 2.596 22 C HN 0.400 nan 8.230 nan 0.000 0.605 23 V N 4.218 124.163 119.914 0.052 0.000 2.283 23 V HA -0.077 4.042 4.120 -0.001 0.000 0.243 23 V C 0.993 177.120 176.094 0.055 0.000 1.039 23 V CA 1.421 63.748 62.300 0.046 0.000 1.016 23 V CB -0.265 31.578 31.823 0.034 0.000 0.650 23 V HN 0.753 nan 8.190 nan 0.000 0.449 24 V N 3.359 123.311 119.914 0.063 0.000 2.488 24 V HA 0.213 4.333 4.120 -0.001 0.000 0.277 24 V C -1.999 174.165 176.094 0.116 0.000 1.046 24 V CA -1.522 60.833 62.300 0.091 0.000 0.986 24 V CB 0.861 32.751 31.823 0.111 0.000 0.989 24 V HN 0.384 nan 8.190 nan 0.000 0.475 25 P HA 0.215 nan 4.420 nan 0.000 0.268 25 P C -2.524 174.868 177.300 0.153 0.000 1.204 25 P CA -1.150 62.045 63.100 0.160 0.000 0.768 25 P CB 0.066 31.867 31.700 0.169 0.000 0.842 26 P HA 0.221 nan 4.420 nan 0.000 0.273 26 P C -0.083 177.133 177.300 -0.139 0.000 1.250 26 P CA -0.144 62.891 63.100 -0.109 0.000 0.793 26 P CB 0.687 32.274 31.700 -0.189 0.000 1.011 27 I N 1.636 122.046 120.570 -0.265 0.000 2.301 27 I HA 0.119 4.289 4.170 -0.001 0.000 0.292 27 I C 0.386 176.411 176.117 -0.154 0.000 1.046 27 I CA -0.418 60.785 61.300 -0.160 0.000 1.282 27 I CB -0.374 37.499 38.000 -0.212 0.000 1.409 27 I HN 0.282 nan 8.210 nan 0.000 0.484 28 H N 6.775 125.856 119.070 0.018 0.000 2.908 28 H HA 0.243 4.798 4.556 -0.001 0.000 0.269 28 H C 0.781 176.121 175.328 0.020 0.000 1.303 28 H CA -0.169 55.891 56.048 0.019 0.000 1.341 28 H CB 0.576 30.359 29.762 0.035 0.000 1.519 28 H HN 0.584 nan 8.280 nan 0.000 0.505 29 L N 0.735 121.988 121.223 0.050 0.000 2.418 29 L HA 0.016 4.356 4.340 -0.001 0.000 0.218 29 L C 1.170 178.019 176.870 -0.036 0.000 1.125 29 L CA 0.085 54.939 54.840 0.024 0.000 0.835 29 L CB 0.088 42.144 42.059 -0.005 0.000 0.953 29 L HN 0.389 nan 8.230 nan 0.000 0.454 30 S N 0.227 115.884 115.700 -0.071 0.000 2.626 30 S HA -0.073 4.396 4.470 -0.001 0.000 0.303 30 S C 1.427 175.837 174.600 -0.318 0.000 1.256 30 S CA 0.271 58.352 58.200 -0.197 0.000 1.069 30 S CB 0.606 63.651 63.200 -0.259 0.000 0.807 30 S HN 0.428 nan 8.310 nan 0.000 0.500 31 S N 3.171 118.686 115.700 -0.308 0.000 2.501 31 S HA 0.158 4.628 4.470 -0.001 0.000 0.220 31 S C 0.767 175.074 174.600 -0.488 0.000 0.997 31 S CA 0.272 58.252 58.200 -0.368 0.000 0.919 31 S CB 0.039 63.083 63.200 -0.261 0.000 0.778 31 S HN 0.698 nan 8.310 nan 0.000 0.523 32 T N 0.331 114.579 114.554 -0.510 0.000 2.896 32 T HA 0.675 5.025 4.350 -0.001 0.000 0.297 32 T C -2.140 172.175 174.700 -0.642 0.000 1.108 32 T CA -0.693 61.177 62.100 -0.383 0.000 1.004 32 T CB 1.155 70.002 68.868 -0.035 0.000 1.159 32 T HN 0.232 nan 8.240 nan 0.000 0.499 33 Y N 1.459 121.833 120.300 0.123 0.000 2.536 33 Y HA 0.504 5.054 4.550 -0.001 0.000 0.347 33 Y C 0.430 176.434 175.900 0.172 0.000 1.000 33 Y CA -1.306 56.872 58.100 0.130 0.000 1.051 33 Y CB 1.386 39.931 38.460 0.142 0.000 1.259 33 Y HN 0.780 nan 8.280 nan 0.000 0.468 34 N N -0.171 118.707 118.700 0.298 0.000 2.489 34 N HA 0.463 5.202 4.740 -0.001 0.000 0.284 34 N C -1.364 174.369 175.510 0.372 0.000 1.158 34 N CA -0.607 52.613 53.050 0.283 0.000 0.965 34 N CB 0.891 39.487 38.487 0.183 0.000 1.195 34 N HN 0.256 nan 8.380 nan 0.000 0.506 35 F N -0.158 119.845 119.950 0.088 0.000 2.410 35 F HA 0.195 4.721 4.527 -0.001 0.000 0.334 35 F C 1.556 177.392 175.800 0.059 0.000 1.134 35 F CA -0.876 57.161 58.000 0.063 0.000 1.227 35 F CB 0.881 39.910 39.000 0.048 0.000 1.194 35 F HN 0.583 nan 8.300 nan 0.000 0.571 36 T N 0.693 115.309 114.554 0.104 0.000 3.160 36 T HA 0.409 4.758 4.350 -0.001 0.000 0.257 36 T C 0.661 175.433 174.700 0.119 0.000 1.147 36 T CA 0.702 62.850 62.100 0.079 0.000 1.064 36 T CB -0.763 68.109 68.868 0.007 0.000 0.949 36 T HN 0.896 nan 8.240 nan 0.000 0.526 37 G N 1.120 110.044 108.800 0.208 0.000 2.359 37 G HA2 0.316 4.276 3.960 -0.001 0.000 0.293 37 G HA3 0.316 4.276 3.960 -0.001 0.000 0.293 37 G C -1.426 173.702 174.900 0.380 0.000 1.300 37 G CA -1.198 44.047 45.100 0.242 0.000 0.888 37 G HN 0.191 nan 8.290 nan 0.000 0.541 38 F N 1.375 121.447 119.950 0.202 0.000 2.572 38 F HA 0.427 4.954 4.527 -0.001 0.000 0.370 38 F C 1.224 177.182 175.800 0.264 0.000 1.103 38 F CA 0.919 59.053 58.000 0.223 0.000 1.286 38 F CB 0.677 39.741 39.000 0.106 0.000 1.105 38 F HN 0.870 nan 8.300 nan 0.000 0.583 39 N N 2.834 121.223 118.700 -0.517 0.000 2.693 39 N HA -0.281 4.459 4.740 -0.001 0.000 0.249 39 N C -0.764 174.592 175.510 -0.257 0.000 1.119 39 N CA 1.428 54.164 53.050 -0.524 0.000 0.717 39 N CB -1.517 36.299 38.487 -1.119 0.000 1.071 39 N HN 0.972 nan 8.380 nan 0.000 0.555 40 E N -0.607 119.471 120.200 -0.203 0.000 2.795 40 E HA 0.411 4.760 4.350 -0.001 0.000 0.226 40 E C -2.665 173.434 176.600 -0.836 0.000 1.088 40 E CA -1.283 54.911 56.400 -0.344 0.000 0.812 40 E CB 0.851 30.492 29.700 -0.097 0.000 1.328 40 E HN 0.374 nan 8.360 nan 0.000 0.410 41 P HA 0.391 nan 4.420 nan 0.000 0.277 41 P C -0.147 176.859 177.300 -0.490 0.000 1.276 41 P CA -0.387 62.005 63.100 -1.180 0.000 0.788 41 P CB 1.063 32.298 31.700 -0.776 0.000 1.114 42 R N -1.184 119.141 120.500 -0.292 0.000 2.944 42 R HA 0.593 4.932 4.340 -0.001 0.000 0.233 42 R C 1.632 177.838 176.300 -0.156 0.000 1.346 42 R CA -0.577 55.438 56.100 -0.141 0.000 1.082 42 R CB 0.519 30.806 30.300 -0.022 0.000 1.434 42 R HN 0.397 nan 8.270 nan 0.000 0.510 43 A N 0.049 122.795 122.820 -0.123 0.000 2.067 43 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 43 A C -0.089 177.189 177.584 -0.512 0.000 1.158 43 A CA 1.370 53.263 52.037 -0.240 0.000 0.661 43 A CB -0.407 18.509 19.000 -0.141 0.000 0.801 43 A HN 0.574 nan 8.150 nan 0.000 0.452 44 H N -1.708 117.168 119.070 -0.325 0.000 2.717 44 H HA 0.457 5.013 4.556 -0.001 0.000 0.366 44 H C -0.161 174.897 175.328 -0.450 0.000 1.132 44 H CA -0.306 55.386 56.048 -0.592 0.000 1.180 44 H CB 1.671 30.720 29.762 -1.188 0.000 1.678 44 H HN 0.306 nan 8.280 nan 0.000 0.537 45 D N 0.694 121.045 120.400 -0.083 0.000 2.331 45 D HA -0.006 4.634 4.640 -0.001 0.000 0.300 45 D C -0.346 176.362 176.300 0.679 0.000 1.090 45 D CA 0.211 54.416 54.000 0.342 0.000 0.905 45 D CB 0.974 41.924 40.800 0.251 0.000 1.600 45 D HN 0.424 nan 8.370 nan 0.000 0.511 46 Y N 0.629 121.153 120.300 0.374 0.000 2.330 46 Y HA 0.353 4.902 4.550 -0.001 0.000 0.324 46 Y C 1.075 177.203 175.900 0.380 0.000 1.093 46 Y CA -0.489 57.832 58.100 0.368 0.000 1.103 46 Y CB 2.271 40.832 38.460 0.169 0.000 1.183 46 Y HN -0.216 nan 8.280 nan 0.000 0.433 47 S N 3.597 119.331 115.700 0.058 0.000 2.372 47 S HA -0.235 4.234 4.470 -0.001 0.000 0.227 47 S C 2.160 176.758 174.600 -0.002 0.000 1.044 47 S CA 2.037 60.272 58.200 0.059 0.000 1.050 47 S CB -0.175 62.961 63.200 -0.106 0.000 0.901 47 S HN 0.810 nan 8.310 nan 0.000 0.447 48 R N 0.480 120.906 120.500 -0.123 0.000 2.170 48 R HA -0.096 4.244 4.340 -0.001 0.000 0.242 48 R C 2.455 178.843 176.300 0.147 0.000 1.145 48 R CA 1.212 57.372 56.100 0.100 0.000 0.984 48 R CB -0.146 30.340 30.300 0.310 0.000 0.869 48 R HN 0.345 nan 8.270 nan 0.000 0.455 49 R N -0.904 119.714 120.500 0.197 0.000 2.051 49 R HA 0.070 4.409 4.340 -0.001 0.000 0.218 49 R C 0.232 176.577 176.300 0.075 0.000 1.188 49 R CA 1.126 57.297 56.100 0.119 0.000 0.992 49 R CB 0.211 30.598 30.300 0.145 0.000 0.883 49 R HN 0.193 nan 8.270 nan 0.000 0.444 50 G N 0.589 109.443 108.800 0.090 0.000 2.643 50 G HA2 0.279 4.239 3.960 -0.001 0.000 0.305 50 G HA3 0.279 4.239 3.960 -0.001 0.000 0.305 50 G C -1.773 173.265 174.900 0.229 0.000 1.387 50 G CA -0.490 44.663 45.100 0.087 0.000 0.982 50 G HN 0.237 nan 8.290 nan 0.000 0.501 51 N N 2.740 121.573 118.700 0.221 0.000 2.352 51 N HA 0.361 5.101 4.740 -0.001 0.000 0.291 51 N C -2.183 173.332 175.510 0.008 0.000 1.040 51 N CA -1.786 51.352 53.050 0.146 0.000 0.864 51 N CB 3.573 42.144 38.487 0.141 0.000 1.440 51 N HN 0.015 nan 8.380 nan 0.000 0.483 52 P HA -0.063 nan 4.420 nan 0.000 0.215 52 P C 1.016 178.249 177.300 -0.111 0.000 1.153 52 P CA 1.604 64.481 63.100 -0.371 0.000 0.853 52 P CB 0.280 31.478 31.700 -0.837 0.000 0.788 53 T N -1.029 113.532 114.554 0.012 0.000 2.904 53 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 53 T C 1.903 176.655 174.700 0.086 0.000 1.059 53 T CA 0.945 63.117 62.100 0.119 0.000 1.137 53 T CB -0.378 68.614 68.868 0.206 0.000 0.879 53 T HN 0.108 nan 8.240 nan 0.000 0.467 54 R N 0.960 121.507 120.500 0.079 0.000 2.090 54 R HA -0.088 4.251 4.340 -0.001 0.000 0.228 54 R C 1.789 178.127 176.300 0.062 0.000 1.110 54 R CA 1.356 57.500 56.100 0.073 0.000 0.973 54 R CB -0.144 30.205 30.300 0.082 0.000 0.869 54 R HN 0.178 nan 8.270 nan 0.000 0.440 55 D N -0.210 120.229 120.400 0.065 0.000 2.123 55 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 55 D C 1.849 178.175 176.300 0.044 0.000 0.992 55 D CA 1.248 55.286 54.000 0.063 0.000 0.833 55 D CB -0.131 40.724 40.800 0.091 0.000 0.954 55 D HN 0.057 nan 8.370 nan 0.000 0.455 56 V N 0.301 120.238 119.914 0.039 0.000 2.261 56 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 56 V C 2.514 178.621 176.094 0.021 0.000 1.047 56 V CA 1.236 63.555 62.300 0.031 0.000 1.015 56 V CB -0.484 31.363 31.823 0.040 0.000 0.642 56 V HN 0.087 nan 8.190 nan 0.000 0.446 57 V N -0.574 119.351 119.914 0.019 0.000 2.490 57 V HA -0.293 3.826 4.120 -0.001 0.000 0.250 57 V C 2.455 178.556 176.094 0.011 0.000 1.061 57 V CA 2.131 64.432 62.300 0.002 0.000 1.064 57 V CB -0.296 31.523 31.823 -0.007 0.000 0.670 57 V HN 0.650 nan 8.190 nan 0.000 0.461 58 Q N -0.753 119.063 119.800 0.027 0.000 2.124 58 Q HA -0.218 4.122 4.340 -0.001 0.000 0.202 58 Q C 2.438 178.454 176.000 0.028 0.000 0.977 58 Q CA 1.731 57.554 55.803 0.034 0.000 0.850 58 Q CB -0.190 28.576 28.738 0.046 0.000 0.901 58 Q HN 0.573 nan 8.270 nan 0.000 0.429 59 R N 0.162 120.676 120.500 0.024 0.000 2.073 59 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 59 R C 2.307 178.614 176.300 0.012 0.000 1.134 59 R CA 1.215 57.327 56.100 0.019 0.000 0.952 59 R CB -0.344 29.966 30.300 0.018 0.000 0.850 59 R HN 0.214 nan 8.270 nan 0.000 0.433 60 A N 1.039 123.861 122.820 0.004 0.000 1.877 60 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 60 A C 2.155 179.734 177.584 -0.009 0.000 1.186 60 A CA 1.257 53.290 52.037 -0.006 0.000 0.620 60 A CB -0.565 18.424 19.000 -0.018 0.000 0.822 60 A HN 0.191 nan 8.150 nan 0.000 0.443 61 L N -0.840 120.378 121.223 -0.009 0.000 2.093 61 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 61 L C 3.085 179.961 176.870 0.010 0.000 1.085 61 L CA 0.960 55.791 54.840 -0.015 0.000 0.755 61 L CB -0.563 41.487 42.059 -0.015 0.000 0.904 61 L HN 0.429 nan 8.230 nan 0.000 0.435 62 A N 0.039 122.873 122.820 0.024 0.000 1.877 62 A HA -0.278 4.041 4.320 -0.001 0.000 0.216 62 A C 2.260 179.860 177.584 0.026 0.000 1.186 62 A CA 1.976 54.034 52.037 0.035 0.000 0.620 62 A CB -0.569 18.452 19.000 0.035 0.000 0.822 62 A HN 0.459 nan 8.150 nan 0.000 0.443 63 E N -0.170 120.040 120.200 0.016 0.000 2.085 63 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 63 E C 1.789 178.395 176.600 0.009 0.000 0.994 63 E CA 1.128 57.535 56.400 0.011 0.000 0.801 63 E CB -0.250 29.453 29.700 0.006 0.000 0.743 63 E HN 0.616 nan 8.360 nan 0.000 0.453 64 L N 0.536 121.761 121.223 0.003 0.000 2.362 64 L HA -0.097 4.242 4.340 -0.001 0.000 0.219 64 L C 1.736 178.615 176.870 0.016 0.000 1.134 64 L CA 0.734 55.574 54.840 -0.001 0.000 0.807 64 L CB -0.031 42.015 42.059 -0.022 0.000 0.927 64 L HN 0.128 nan 8.230 nan 0.000 0.447 65 E N -0.480 119.739 120.200 0.032 0.000 2.526 65 E HA 0.133 4.482 4.350 -0.001 0.000 0.208 65 E C 1.084 177.707 176.600 0.038 0.000 0.997 65 E CA 0.591 57.023 56.400 0.053 0.000 0.961 65 E CB 0.929 30.686 29.700 0.095 0.000 1.030 65 E HN 0.332 nan 8.360 nan 0.000 0.483 66 G N 1.672 110.488 108.800 0.027 0.000 2.246 66 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.273 66 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.273 66 G C 0.487 175.401 174.900 0.024 0.000 1.055 66 G CA 0.302 45.414 45.100 0.021 0.000 0.851 66 G HN 0.408 nan 8.290 nan 0.000 0.500 67 G N -2.088 106.731 108.800 0.031 0.000 2.521 67 G HA2 0.800 4.760 3.960 -0.001 0.000 0.323 67 G HA3 0.800 4.760 3.960 -0.001 0.000 0.323 67 G C 1.061 175.979 174.900 0.031 0.000 1.211 67 G CA 0.415 45.535 45.100 0.034 0.000 0.979 67 G HN 1.189 nan 8.290 nan 0.000 0.490 68 A N -0.777 122.063 122.820 0.033 0.000 1.897 68 A HA 0.519 4.838 4.320 -0.001 0.000 0.215 68 A C 1.347 178.951 177.584 0.034 0.000 1.181 68 A CA 1.854 53.910 52.037 0.030 0.000 0.620 68 A CB -0.528 18.492 19.000 0.032 0.000 0.821 68 A HN 1.759 nan 8.150 nan 0.000 0.443 69 G N -3.402 105.425 108.800 0.044 0.000 2.600 69 G HA2 0.662 4.621 3.960 -0.001 0.000 0.293 69 G HA3 0.662 4.621 3.960 -0.001 0.000 0.293 69 G C -1.251 173.685 174.900 0.060 0.000 1.408 69 G CA 0.063 45.191 45.100 0.048 0.000 0.782 69 G HN 1.118 nan 8.290 nan 0.000 0.482 70 A N -1.124 121.734 122.820 0.062 0.000 2.556 70 A HA 0.835 5.154 4.320 -0.001 0.000 0.294 70 A C -1.493 176.138 177.584 0.078 0.000 1.091 70 A CA -0.619 51.462 52.037 0.074 0.000 0.704 70 A CB 2.079 21.119 19.000 0.067 0.000 1.300 70 A HN 1.497 nan 8.150 nan 0.000 0.406 71 V N 1.811 121.780 119.914 0.091 0.000 2.409 71 V HA 0.371 4.491 4.120 -0.001 0.000 0.290 71 V C -0.675 175.475 176.094 0.094 0.000 1.017 71 V CA -0.339 62.017 62.300 0.094 0.000 0.841 71 V CB 1.185 33.075 31.823 0.112 0.000 1.003 71 V HN 0.808 nan 8.190 nan 0.000 0.426 72 L N 6.476 127.749 121.223 0.083 0.000 2.319 72 L HA 0.633 4.972 4.340 -0.001 0.000 0.280 72 L C 0.708 177.631 176.870 0.088 0.000 1.099 72 L CA 0.828 55.716 54.840 0.081 0.000 0.828 72 L CB 1.370 43.469 42.059 0.068 0.000 1.150 72 L HN 0.889 nan 8.230 nan 0.000 0.442 73 T N 0.499 115.110 114.554 0.094 0.000 2.949 73 T HA 0.310 4.659 4.350 -0.001 0.000 0.287 73 T C 0.990 175.746 174.700 0.092 0.000 1.034 73 T CA -0.330 61.830 62.100 0.100 0.000 1.018 73 T CB 0.995 69.932 68.868 0.115 0.000 1.135 73 T HN 0.663 nan 8.240 nan 0.000 0.532 74 N N 0.280 119.036 118.700 0.093 0.000 2.459 74 N HA -0.018 4.722 4.740 -0.001 0.000 0.181 74 N C 0.490 176.049 175.510 0.082 0.000 1.046 74 N CA 0.800 53.901 53.050 0.085 0.000 0.904 74 N CB -0.349 38.186 38.487 0.081 0.000 0.964 74 N HN 0.929 nan 8.380 nan 0.000 0.444 75 T N -6.222 108.384 114.554 0.087 0.000 2.792 75 T HA 0.553 4.902 4.350 -0.001 0.000 0.303 75 T C 0.988 175.742 174.700 0.091 0.000 1.310 75 T CA -0.348 61.801 62.100 0.083 0.000 1.007 75 T CB 1.282 70.197 68.868 0.079 0.000 1.335 75 T HN -0.063 nan 8.240 nan 0.000 0.504 76 G N 0.297 109.146 108.800 0.081 0.000 2.408 76 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.217 76 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.217 76 G C 1.295 176.255 174.900 0.100 0.000 1.150 76 G CA 0.584 45.732 45.100 0.080 0.000 0.776 76 G HN 0.567 nan 8.290 nan 0.000 0.542 77 M N 2.126 121.791 119.600 0.108 0.000 2.159 77 M HA -0.071 4.408 4.480 -0.001 0.000 0.263 77 M C 2.874 179.263 176.300 0.149 0.000 1.063 77 M CA 1.635 57.009 55.300 0.124 0.000 1.110 77 M CB -1.113 31.550 32.600 0.104 0.000 1.374 77 M HN 0.418 nan 8.290 nan 0.000 0.411 78 S N -0.123 115.663 115.700 0.143 0.000 2.481 78 S HA 0.091 4.561 4.470 -0.001 0.000 0.231 78 S C 2.020 176.739 174.600 0.197 0.000 0.996 78 S CA 0.764 59.080 58.200 0.193 0.000 0.942 78 S CB -0.472 62.822 63.200 0.157 0.000 0.768 78 S HN 0.393 nan 8.310 nan 0.000 0.520 79 A N 1.958 124.873 122.820 0.159 0.000 1.929 79 A HA 0.232 4.552 4.320 -0.001 0.000 0.216 79 A C 2.127 179.806 177.584 0.159 0.000 1.176 79 A CA 1.047 53.172 52.037 0.147 0.000 0.628 79 A CB -0.665 18.413 19.000 0.131 0.000 0.816 79 A HN 0.549 nan 8.150 nan 0.000 0.444 80 I N -1.320 119.355 120.570 0.176 0.000 2.252 80 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 80 I C 2.485 178.755 176.117 0.255 0.000 1.102 80 I CA 1.669 63.095 61.300 0.210 0.000 1.385 80 I CB -0.347 37.773 38.000 0.200 0.000 1.064 80 I HN 0.534 nan 8.210 nan 0.000 0.414 81 H N 0.891 120.051 119.070 0.151 0.000 2.389 81 H HA -0.174 4.382 4.556 -0.001 0.000 0.299 81 H C 1.887 177.287 175.328 0.121 0.000 1.081 81 H CA 1.528 57.669 56.048 0.154 0.000 1.345 81 H CB -0.056 29.783 29.762 0.127 0.000 1.393 81 H HN 0.190 nan 8.280 nan 0.000 0.520 82 L N -0.098 121.162 121.223 0.062 0.000 2.017 82 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 82 L C 2.194 179.031 176.870 -0.055 0.000 1.073 82 L CA 1.499 56.332 54.840 -0.011 0.000 0.745 82 L CB -0.859 41.258 42.059 0.096 0.000 0.894 82 L HN 0.228 nan 8.230 nan 0.000 0.432 83 V N -0.060 119.882 119.914 0.046 0.000 2.295 83 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 83 V C 2.669 178.785 176.094 0.036 0.000 1.049 83 V CA 2.190 64.555 62.300 0.109 0.000 1.024 83 V CB -1.455 30.467 31.823 0.166 0.000 0.648 83 V HN 0.746 nan 8.190 nan 0.000 0.447 84 T N -2.722 111.818 114.554 -0.022 0.000 2.788 84 T HA -0.205 4.145 4.350 -0.001 0.000 0.268 84 T C 1.794 176.349 174.700 -0.243 0.000 1.044 84 T CA 1.919 63.928 62.100 -0.152 0.000 1.139 84 T CB -0.712 68.101 68.868 -0.093 0.000 0.867 84 T HN 0.442 nan 8.240 nan 0.000 0.454 85 T N 1.682 116.055 114.554 -0.302 0.000 2.821 85 T HA 0.002 4.351 4.350 -0.001 0.000 0.267 85 T C 2.125 176.428 174.700 -0.661 0.000 1.046 85 T CA 1.015 62.865 62.100 -0.418 0.000 1.139 85 T CB -0.438 68.142 68.868 -0.480 0.000 0.871 85 T HN 0.263 nan 8.240 nan 0.000 0.454 86 V N 0.247 119.730 119.914 -0.718 0.000 2.379 86 V HA 0.007 4.126 4.120 -0.001 0.000 0.245 86 V C 1.649 177.142 176.094 -1.001 0.000 1.044 86 V CA 1.458 63.109 62.300 -1.082 0.000 1.036 86 V CB -0.537 30.674 31.823 -1.019 0.000 0.664 86 V HN 0.467 nan 8.190 nan 0.000 0.453 87 F N -0.553 119.215 119.950 -0.303 0.000 2.695 87 F HA 0.449 4.975 4.527 -0.001 0.000 0.303 87 F C 0.430 176.088 175.800 -0.237 0.000 1.091 87 F CA 0.182 58.041 58.000 -0.234 0.000 1.300 87 F CB 0.221 39.105 39.000 -0.193 0.000 1.071 87 F HN -0.003 nan 8.300 nan 0.000 0.578 88 L N 1.203 122.317 121.223 -0.181 0.000 2.431 88 L HA 0.502 4.842 4.340 -0.001 0.000 0.266 88 L C -0.603 176.216 176.870 -0.085 0.000 0.978 88 L CA -0.853 53.891 54.840 -0.161 0.000 0.822 88 L CB 2.436 44.282 42.059 -0.354 0.000 1.310 88 L HN -0.077 nan 8.230 nan 0.000 0.409 89 K N 1.271 121.664 120.400 -0.013 0.000 2.469 89 K HA 0.703 5.023 4.320 -0.001 0.000 0.268 89 K C -3.033 173.607 176.600 0.067 0.000 1.027 89 K CA -2.145 54.158 56.287 0.026 0.000 0.893 89 K CB 1.870 34.364 32.500 -0.010 0.000 1.460 89 K HN 0.053 nan 8.250 nan 0.000 0.449 90 P HA -0.030 nan 4.420 nan 0.000 0.261 90 P C 0.493 177.813 177.300 0.034 0.000 1.173 90 P CA 1.812 64.940 63.100 0.047 0.000 0.760 90 P CB 0.397 32.113 31.700 0.027 0.000 0.783 91 G N 2.178 110.998 108.800 0.034 0.000 2.308 91 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.221 91 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.221 91 G C 0.004 174.911 174.900 0.011 0.000 1.032 91 G CA -0.302 44.808 45.100 0.017 0.000 0.623 91 G HN 0.506 nan 8.290 nan 0.000 0.506 92 D N 0.541 120.951 120.400 0.017 0.000 2.357 92 D HA 0.553 5.193 4.640 -0.001 0.000 0.242 92 D C 0.243 176.529 176.300 -0.023 0.000 1.153 92 D CA -0.008 53.984 54.000 -0.014 0.000 0.918 92 D CB 1.867 42.647 40.800 -0.035 0.000 1.181 92 D HN 0.430 nan 8.370 nan 0.000 0.435 93 L N 1.557 122.737 121.223 -0.071 0.000 2.334 93 L HA 0.549 4.889 4.340 -0.001 0.000 0.276 93 L C -1.558 175.200 176.870 -0.187 0.000 1.014 93 L CA -0.836 53.942 54.840 -0.103 0.000 0.815 93 L CB 1.615 43.619 42.059 -0.092 0.000 1.268 93 L HN 0.257 nan 8.230 nan 0.000 0.428 94 L N 5.229 126.295 121.223 -0.261 0.000 2.362 94 L HA 0.750 5.089 4.340 -0.001 0.000 0.275 94 L C -1.439 175.207 176.870 -0.374 0.000 0.998 94 L CA -0.330 54.279 54.840 -0.386 0.000 0.820 94 L CB 2.039 43.723 42.059 -0.624 0.000 1.270 94 L HN 0.416 nan 8.230 nan 0.000 0.415 95 V N 5.000 124.724 119.914 -0.316 0.000 2.417 95 V HA 0.937 5.057 4.120 -0.001 0.000 0.291 95 V C 0.136 176.078 176.094 -0.253 0.000 1.024 95 V CA 0.130 62.272 62.300 -0.263 0.000 0.861 95 V CB 1.083 32.811 31.823 -0.159 0.000 0.985 95 V HN 1.077 nan 8.190 nan 0.000 0.436 96 A N 7.073 129.747 122.820 -0.243 0.000 2.485 96 A HA 1.010 5.330 4.320 -0.001 0.000 0.292 96 A C -3.055 174.637 177.584 0.180 0.000 1.147 96 A CA -2.020 49.985 52.037 -0.054 0.000 0.750 96 A CB 2.063 21.030 19.000 -0.055 0.000 1.331 96 A HN 0.589 nan 8.150 nan 0.000 0.419 97 P HA 0.125 nan 4.420 nan 0.000 0.271 97 P C 0.344 177.897 177.300 0.421 0.000 1.216 97 P CA 0.183 63.465 63.100 0.304 0.000 0.771 97 P CB 0.232 32.037 31.700 0.174 0.000 0.864 98 H N 2.422 121.658 119.070 0.276 0.000 2.489 98 H HA -0.124 4.432 4.556 -0.001 0.000 0.293 98 H C 0.250 175.661 175.328 0.138 0.000 1.066 98 H CA 1.637 57.840 56.048 0.257 0.000 1.305 98 H CB -0.621 29.239 29.762 0.163 0.000 1.386 98 H HN 0.359 nan 8.280 nan 0.000 0.551 99 D N 1.047 121.100 120.400 -0.578 0.000 2.501 99 D HA 0.062 4.701 4.640 -0.001 0.000 0.226 99 D C 0.857 177.068 176.300 -0.147 0.000 1.198 99 D CA -0.319 53.425 54.000 -0.427 0.000 0.830 99 D CB -1.304 39.134 40.800 -0.605 0.000 1.014 99 D HN 0.500 nan 8.370 nan 0.000 0.496 100 C N -0.519 118.790 119.300 0.014 0.000 2.758 100 C HA 0.376 4.835 4.460 -0.001 0.000 0.371 100 C C 1.081 176.132 174.990 0.101 0.000 1.342 100 C CA -1.344 57.738 59.018 0.106 0.000 2.257 100 C CB -0.535 27.366 27.740 0.269 0.000 2.621 100 C HN 0.361 nan 8.230 nan 0.000 0.730 101 Y N 1.778 122.068 120.300 -0.018 0.000 2.904 101 Y HA 0.283 4.832 4.550 -0.001 0.000 0.336 101 Y C 1.460 177.330 175.900 -0.051 0.000 1.263 101 Y CA 1.020 59.093 58.100 -0.046 0.000 1.547 101 Y CB 0.234 38.679 38.460 -0.025 0.000 1.272 101 Y HN 0.958 nan 8.280 nan 0.000 0.596 102 G N 3.916 112.310 108.800 -0.676 0.000 2.442 102 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.219 102 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.219 102 G C 1.575 176.117 174.900 -0.596 0.000 1.141 102 G CA 0.745 45.466 45.100 -0.630 0.000 0.763 102 G HN 0.980 nan 8.290 nan 0.000 0.554 103 G N 0.305 108.488 108.800 -1.028 0.000 2.421 103 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.217 103 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.217 103 G C 2.090 176.850 174.900 -0.232 0.000 1.143 103 G CA 1.313 46.141 45.100 -0.454 0.000 0.784 103 G HN 0.428 nan 8.290 nan 0.000 0.541 104 S N -0.328 115.276 115.700 -0.161 0.000 2.355 104 S HA -0.091 4.379 4.470 -0.001 0.000 0.222 104 S C 1.941 176.223 174.600 -0.529 0.000 1.031 104 S CA 0.920 58.893 58.200 -0.378 0.000 0.993 104 S CB -0.455 62.701 63.200 -0.073 0.000 0.859 104 S HN 0.469 nan 8.310 nan 0.000 0.453 105 Y N 2.849 123.001 120.300 -0.248 0.000 2.097 105 Y HA -0.233 4.317 4.550 -0.001 0.000 0.282 105 Y C 2.643 178.490 175.900 -0.089 0.000 1.152 105 Y CA 2.150 60.187 58.100 -0.106 0.000 1.136 105 Y CB -0.325 37.973 38.460 -0.269 0.000 0.975 105 Y HN 0.104 nan 8.280 nan 0.000 0.498 106 R N 0.012 120.552 120.500 0.067 0.000 2.091 106 R HA -0.209 4.131 4.340 -0.001 0.000 0.238 106 R C 2.183 178.465 176.300 -0.029 0.000 1.136 106 R CA 1.854 57.971 56.100 0.028 0.000 0.959 106 R CB -0.737 29.537 30.300 -0.043 0.000 0.856 106 R HN 0.495 nan 8.270 nan 0.000 0.437 107 L N 0.520 121.665 121.223 -0.129 0.000 1.994 107 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 107 L C 1.999 178.920 176.870 0.086 0.000 1.071 107 L CA 1.759 56.550 54.840 -0.081 0.000 0.745 107 L CB -0.585 41.373 42.059 -0.168 0.000 0.892 107 L HN 0.220 nan 8.230 nan 0.000 0.431 108 F N -0.137 119.922 119.950 0.181 0.000 2.102 108 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 108 F C 2.413 178.281 175.800 0.112 0.000 1.105 108 F CA 1.028 59.169 58.000 0.236 0.000 1.239 108 F CB -0.603 38.527 39.000 0.216 0.000 0.991 108 F HN 0.262 nan 8.300 nan 0.000 0.474 109 D N 0.561 121.095 120.400 0.225 0.000 2.104 109 D HA -0.209 4.431 4.640 -0.001 0.000 0.194 109 D C 2.222 178.557 176.300 0.059 0.000 0.994 109 D CA 1.898 55.962 54.000 0.107 0.000 0.830 109 D CB -0.203 40.614 40.800 0.028 0.000 0.959 109 D HN 0.175 nan 8.370 nan 0.000 0.452 110 S N -0.611 115.116 115.700 0.045 0.000 2.399 110 S HA -0.131 4.338 4.470 -0.001 0.000 0.231 110 S C 2.132 176.712 174.600 -0.033 0.000 1.022 110 S CA 0.898 59.103 58.200 0.009 0.000 0.983 110 S CB -0.575 62.628 63.200 0.005 0.000 0.803 110 S HN 0.401 nan 8.310 nan 0.000 0.480 111 L N 0.579 121.760 121.223 -0.070 0.000 2.298 111 L HA 0.286 4.625 4.340 -0.001 0.000 0.209 111 L C 3.100 179.761 176.870 -0.349 0.000 1.084 111 L CA 0.660 55.366 54.840 -0.223 0.000 0.816 111 L CB -0.671 41.197 42.059 -0.319 0.000 0.967 111 L HN 0.429 nan 8.230 nan 0.000 0.460 112 A N 0.486 123.135 122.820 -0.286 0.000 1.902 112 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 112 A C 2.259 179.780 177.584 -0.105 0.000 1.181 112 A CA 1.598 53.515 52.037 -0.201 0.000 0.623 112 A CB -0.359 18.623 19.000 -0.030 0.000 0.818 112 A HN 0.250 nan 8.150 nan 0.000 0.443 113 K N -0.778 119.588 120.400 -0.057 0.000 2.286 113 K HA -0.129 4.190 4.320 -0.001 0.000 0.203 113 K C 1.696 178.272 176.600 -0.041 0.000 1.045 113 K CA 1.411 57.681 56.287 -0.028 0.000 0.935 113 K CB -0.115 32.380 32.500 -0.008 0.000 0.737 113 K HN 0.427 nan 8.250 nan 0.000 0.460 114 R N -1.068 119.389 120.500 -0.071 0.000 2.362 114 R HA 0.084 4.423 4.340 -0.001 0.000 0.227 114 R C 0.821 177.080 176.300 -0.068 0.000 0.905 114 R CA 0.461 56.525 56.100 -0.061 0.000 1.067 114 R CB 0.869 31.132 30.300 -0.061 0.000 1.078 114 R HN 0.270 nan 8.270 nan 0.000 0.516 115 G N 0.300 109.047 108.800 -0.087 0.000 2.136 115 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.242 115 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.242 115 G C 0.908 175.754 174.900 -0.090 0.000 0.989 115 G CA 0.239 45.297 45.100 -0.070 0.000 0.682 115 G HN 0.418 nan 8.290 nan 0.000 0.522 116 C N -0.909 118.279 119.300 -0.186 0.000 2.440 116 C HA 0.458 4.918 4.460 -0.001 0.000 0.278 116 C C 1.097 176.034 174.990 -0.088 0.000 1.295 116 C CA 1.419 60.324 59.018 -0.189 0.000 1.738 116 C CB -1.522 26.020 27.740 -0.329 0.000 1.987 116 C HN 0.970 nan 8.230 nan 0.000 0.492 117 Y N -3.001 117.291 120.300 -0.013 0.000 2.741 117 Y HA 0.596 5.146 4.550 -0.001 0.000 0.339 117 Y C -0.731 175.137 175.900 -0.053 0.000 1.226 117 Y CA -1.717 56.357 58.100 -0.042 0.000 1.072 117 Y CB 0.232 38.654 38.460 -0.064 0.000 1.331 117 Y HN -0.216 nan 8.280 nan 0.000 0.453 118 R N 1.005 121.616 120.500 0.184 0.000 2.486 118 R HA 0.765 5.105 4.340 -0.001 0.000 0.286 118 R C -1.400 174.923 176.300 0.039 0.000 0.999 118 R CA -1.130 55.012 56.100 0.069 0.000 0.993 118 R CB 2.280 32.583 30.300 0.006 0.000 1.084 118 R HN 0.608 nan 8.270 nan 0.000 0.487 119 V N 4.042 123.925 119.914 -0.052 0.000 2.735 119 V HA 0.548 4.667 4.120 -0.001 0.000 0.310 119 V C -1.391 174.505 176.094 -0.329 0.000 1.061 119 V CA -0.860 61.281 62.300 -0.264 0.000 0.913 119 V CB 1.898 33.515 31.823 -0.344 0.000 1.005 119 V HN 0.598 nan 8.190 nan 0.000 0.428 120 L N 6.001 126.957 121.223 -0.446 0.000 2.404 120 L HA 0.587 4.926 4.340 -0.001 0.000 0.272 120 L C -1.463 175.179 176.870 -0.379 0.000 0.980 120 L CA -0.391 54.277 54.840 -0.287 0.000 0.836 120 L CB 1.723 43.688 42.059 -0.158 0.000 1.238 120 L HN 0.627 nan 8.230 nan 0.000 0.408 121 F N 4.310 124.287 119.950 0.045 0.000 2.391 121 F HA 0.500 5.027 4.527 -0.001 0.000 0.359 121 F C 0.141 176.009 175.800 0.113 0.000 1.122 121 F CA -0.522 57.544 58.000 0.110 0.000 1.120 121 F CB 1.424 40.542 39.000 0.198 0.000 1.142 121 F HN 0.026 nan 8.300 nan 0.000 0.483 122 V N 1.583 121.642 119.914 0.242 0.000 2.914 122 V HA 0.286 4.406 4.120 -0.001 0.000 0.314 122 V C -0.743 175.432 176.094 0.135 0.000 1.084 122 V CA -1.036 61.344 62.300 0.133 0.000 0.963 122 V CB 2.204 34.055 31.823 0.048 0.000 1.025 122 V HN 0.499 nan 8.190 nan 0.000 0.432 123 D N 1.861 122.196 120.400 -0.109 0.000 2.393 123 D HA 0.187 4.827 4.640 -0.001 0.000 0.232 123 D C 0.904 177.177 176.300 -0.046 0.000 1.192 123 D CA 0.003 53.807 54.000 -0.326 0.000 0.882 123 D CB 1.262 41.696 40.800 -0.609 0.000 1.038 123 D HN 0.583 nan 8.370 nan 0.000 0.499 124 Q N 2.013 121.862 119.800 0.082 0.000 2.541 124 Q HA 0.036 4.375 4.340 -0.001 0.000 0.215 124 Q C 1.637 177.663 176.000 0.043 0.000 0.977 124 Q CA 0.572 56.410 55.803 0.057 0.000 0.934 124 Q CB 0.389 29.172 28.738 0.076 0.000 0.988 124 Q HN 0.542 nan 8.270 nan 0.000 0.521 125 G N 0.557 109.382 108.800 0.042 0.000 2.777 125 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.211 125 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.211 125 G C 0.076 174.982 174.900 0.009 0.000 1.149 125 G CA -0.118 45.004 45.100 0.037 0.000 0.785 125 G HN 0.131 nan 8.290 nan 0.000 0.536 126 D N 0.466 120.857 120.400 -0.014 0.000 2.443 126 D HA 0.138 4.777 4.640 -0.001 0.000 0.221 126 D C 1.190 177.483 176.300 -0.011 0.000 1.097 126 D CA -0.482 53.505 54.000 -0.021 0.000 0.865 126 D CB 1.414 42.186 40.800 -0.047 0.000 1.034 126 D HN 0.289 nan 8.370 nan 0.000 0.511 127 E N 2.688 122.887 120.200 -0.002 0.000 2.118 127 E HA -0.272 4.078 4.350 -0.001 0.000 0.195 127 E C 1.049 177.646 176.600 -0.006 0.000 0.992 127 E CA 1.352 57.752 56.400 0.001 0.000 0.804 127 E CB 0.347 30.051 29.700 0.008 0.000 0.741 127 E HN 0.279 nan 8.360 nan 0.000 0.458 128 Q N 0.150 119.946 119.800 -0.008 0.000 2.083 128 Q HA 0.042 4.381 4.340 -0.001 0.000 0.198 128 Q C 1.998 177.990 176.000 -0.014 0.000 0.969 128 Q CA 1.681 57.478 55.803 -0.010 0.000 0.838 128 Q CB -0.647 28.086 28.738 -0.008 0.000 0.900 128 Q HN 0.411 nan 8.270 nan 0.000 0.436 129 A N 0.481 123.291 122.820 -0.017 0.000 1.865 129 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 129 A C 2.042 179.615 177.584 -0.018 0.000 1.191 129 A CA 1.642 53.667 52.037 -0.019 0.000 0.623 129 A CB -0.982 18.000 19.000 -0.031 0.000 0.826 129 A HN 0.394 nan 8.150 nan 0.000 0.444 130 L N 0.007 121.219 121.223 -0.017 0.000 2.013 130 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 130 L C 2.455 179.311 176.870 -0.024 0.000 1.073 130 L CA 2.268 57.098 54.840 -0.016 0.000 0.753 130 L CB -0.672 41.382 42.059 -0.008 0.000 0.890 130 L HN 0.382 nan 8.230 nan 0.000 0.432 131 R N -0.680 119.806 120.500 -0.022 0.000 2.081 131 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 131 R C 2.249 178.531 176.300 -0.029 0.000 1.131 131 R CA 1.287 57.371 56.100 -0.027 0.000 0.960 131 R CB -0.679 29.609 30.300 -0.021 0.000 0.856 131 R HN 0.569 nan 8.270 nan 0.000 0.436 132 A N 1.347 124.153 122.820 -0.023 0.000 1.883 132 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 132 A C 2.393 179.960 177.584 -0.028 0.000 1.186 132 A CA 1.801 53.825 52.037 -0.022 0.000 0.624 132 A CB -0.702 18.288 19.000 -0.017 0.000 0.822 132 A HN 0.406 nan 8.150 nan 0.000 0.444 133 A N -0.376 122.425 122.820 -0.030 0.000 1.933 133 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 133 A C 2.111 179.663 177.584 -0.053 0.000 1.175 133 A CA 1.484 53.497 52.037 -0.041 0.000 0.628 133 A CB -0.580 18.396 19.000 -0.040 0.000 0.814 133 A HN 0.481 nan 8.150 nan 0.000 0.444 134 L N -0.973 120.218 121.223 -0.053 0.000 2.275 134 L HA -0.127 4.212 4.340 -0.001 0.000 0.215 134 L C 2.891 179.726 176.870 -0.058 0.000 1.119 134 L CA 0.742 55.545 54.840 -0.063 0.000 0.790 134 L CB -0.481 41.538 42.059 -0.065 0.000 0.919 134 L HN 0.461 nan 8.230 nan 0.000 0.443 135 A N -0.436 122.356 122.820 -0.047 0.000 2.066 135 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 135 A C 1.948 179.508 177.584 -0.040 0.000 1.157 135 A CA 0.904 52.917 52.037 -0.041 0.000 0.670 135 A CB -0.171 18.810 19.000 -0.032 0.000 0.804 135 A HN 0.298 nan 8.150 nan 0.000 0.453 136 E N 0.262 120.435 120.200 -0.044 0.000 2.516 136 E HA -0.050 4.299 4.350 -0.001 0.000 0.199 136 E C -0.332 176.238 176.600 -0.049 0.000 1.069 136 E CA 0.247 56.621 56.400 -0.043 0.000 0.876 136 E CB -0.082 29.590 29.700 -0.047 0.000 0.843 136 E HN 0.331 nan 8.360 nan 0.000 0.530 137 K N 0.450 120.817 120.400 -0.055 0.000 3.585 137 K HA -0.112 4.207 4.320 -0.001 0.000 0.275 137 K C -2.481 174.077 176.600 -0.070 0.000 1.026 137 K CA 0.228 56.480 56.287 -0.059 0.000 0.800 137 K CB -1.894 30.577 32.500 -0.047 0.000 1.401 137 K HN 0.273 nan 8.250 nan 0.000 0.453 138 P HA 0.108 nan 4.420 nan 0.000 0.272 138 P C 0.596 177.831 177.300 -0.109 0.000 1.223 138 P CA -0.153 62.881 63.100 -0.110 0.000 0.784 138 P CB 0.814 32.434 31.700 -0.133 0.000 0.923 139 K N 0.220 120.550 120.400 -0.116 0.000 2.356 139 K HA 0.237 4.557 4.320 -0.001 0.000 0.195 139 K C 0.226 176.743 176.600 -0.139 0.000 1.037 139 K CA 0.364 56.593 56.287 -0.097 0.000 1.014 139 K CB -0.047 32.415 32.500 -0.064 0.000 0.815 139 K HN 0.329 nan 8.250 nan 0.000 0.507 140 L N -0.526 120.588 121.223 -0.182 0.000 2.513 140 L HA 0.460 4.800 4.340 -0.001 0.000 0.261 140 L C -1.855 174.877 176.870 -0.231 0.000 0.945 140 L CA -0.749 53.954 54.840 -0.229 0.000 0.848 140 L CB 2.151 44.072 42.059 -0.230 0.000 1.334 140 L HN -0.273 nan 8.230 nan 0.000 0.407 141 V N 4.723 124.514 119.914 -0.206 0.000 2.588 141 V HA 0.567 4.687 4.120 -0.001 0.000 0.304 141 V C -0.741 175.269 176.094 -0.141 0.000 1.042 141 V CA -0.561 61.638 62.300 -0.170 0.000 0.877 141 V CB 1.706 33.453 31.823 -0.127 0.000 0.996 141 V HN 0.714 nan 8.190 nan 0.000 0.425 142 L N 6.347 127.499 121.223 -0.117 0.000 2.307 142 L HA 0.822 5.162 4.340 -0.001 0.000 0.284 142 L C -0.652 176.221 176.870 0.004 0.000 1.023 142 L CA 0.106 54.920 54.840 -0.043 0.000 0.810 142 L CB 1.747 43.814 42.059 0.014 0.000 1.231 142 L HN 0.454 nan 8.230 nan 0.000 0.423 143 V N 4.346 124.265 119.914 0.008 0.000 2.628 143 V HA 0.576 4.695 4.120 -0.001 0.000 0.306 143 V C -0.594 175.512 176.094 0.021 0.000 1.045 143 V CA -0.634 61.678 62.300 0.019 0.000 0.905 143 V CB 1.687 33.511 31.823 0.002 0.000 0.997 143 V HN 0.835 nan 8.190 nan 0.000 0.436 144 E N 2.359 122.572 120.200 0.022 0.000 2.343 144 E HA 0.552 4.902 4.350 -0.001 0.000 0.260 144 E C -1.467 175.113 176.600 -0.034 0.000 0.908 144 E CA -0.092 56.302 56.400 -0.009 0.000 0.814 144 E CB 1.593 31.294 29.700 0.002 0.000 1.302 144 E HN 0.665 nan 8.360 nan 0.000 0.408 145 S N 4.652 120.335 115.700 -0.029 0.000 2.575 145 S HA 0.604 5.073 4.470 -0.001 0.000 0.278 145 S C -2.753 171.856 174.600 0.016 0.000 1.139 145 S CA -1.365 56.825 58.200 -0.016 0.000 0.954 145 S CB 1.392 64.600 63.200 0.013 0.000 1.054 145 S HN 0.346 nan 8.310 nan 0.000 0.483 146 P HA 0.296 nan 4.420 nan 0.000 0.275 146 P C -0.749 176.443 177.300 -0.181 0.000 1.266 146 P CA -0.435 62.667 63.100 0.003 0.000 0.793 146 P CB 0.458 32.220 31.700 0.104 0.000 1.074 147 S N -0.468 115.124 115.700 -0.179 0.000 2.690 147 S HA 0.370 4.839 4.470 -0.001 0.000 0.291 147 S C -0.285 174.112 174.600 -0.339 0.000 1.138 147 S CA -0.825 57.198 58.200 -0.295 0.000 1.013 147 S CB 0.716 63.816 63.200 -0.167 0.000 1.053 147 S HN 0.574 nan 8.310 nan 0.000 0.539 148 N N 1.003 119.493 118.700 -0.351 0.000 2.362 148 N HA 0.395 5.134 4.740 -0.001 0.000 0.298 148 N C -2.357 173.140 175.510 -0.021 0.000 1.048 148 N CA -2.101 50.888 53.050 -0.101 0.000 0.858 148 N CB 2.078 40.565 38.487 0.001 0.000 1.218 148 N HN 0.462 nan 8.380 nan 0.000 0.488 149 P HA 0.219 nan 4.420 nan 0.000 0.275 149 P C 0.855 178.095 177.300 -0.100 0.000 1.310 149 P CA 0.066 63.164 63.100 -0.003 0.000 0.904 149 P CB 0.513 32.179 31.700 -0.057 0.000 1.381 150 L N -0.877 120.219 121.223 -0.211 0.000 2.558 150 L HA 0.153 4.492 4.340 -0.001 0.000 0.225 150 L C 0.646 177.473 176.870 -0.072 0.000 1.128 150 L CA 0.038 54.670 54.840 -0.347 0.000 0.868 150 L CB -0.682 41.126 42.059 -0.418 0.000 1.006 150 L HN -0.179 nan 8.230 nan 0.000 0.454 151 L N -0.533 120.695 121.223 0.008 0.000 4.232 151 L HA -0.244 4.096 4.340 -0.001 0.000 0.415 151 L C 0.713 177.618 176.870 0.057 0.000 1.168 151 L CA 0.575 55.463 54.840 0.079 0.000 0.966 151 L CB -1.652 40.495 42.059 0.147 0.000 2.052 151 L HN 0.267 nan 8.230 nan 0.000 0.887 152 R N -0.236 120.278 120.500 0.023 0.000 2.640 152 R HA 0.405 4.745 4.340 -0.001 0.000 0.270 152 R C -0.010 176.314 176.300 0.041 0.000 1.024 152 R CA -0.078 56.049 56.100 0.046 0.000 1.085 152 R CB 0.802 31.125 30.300 0.038 0.000 0.963 152 R HN 0.010 nan 8.270 nan 0.000 0.426 153 V N 3.918 123.866 119.914 0.058 0.000 2.628 153 V HA 0.404 4.523 4.120 -0.001 0.000 0.306 153 V C -0.001 176.127 176.094 0.056 0.000 1.045 153 V CA -0.666 61.665 62.300 0.053 0.000 0.905 153 V CB 1.970 33.830 31.823 0.060 0.000 0.997 153 V HN 0.621 nan 8.190 nan 0.000 0.436 154 V N 0.144 120.088 119.914 0.049 0.000 3.046 154 V HA 0.643 4.762 4.120 -0.001 0.000 0.316 154 V C -0.321 175.797 176.094 0.040 0.000 1.104 154 V CA -0.838 61.492 62.300 0.051 0.000 1.006 154 V CB 2.142 34.000 31.823 0.059 0.000 1.058 154 V HN 0.758 nan 8.190 nan 0.000 0.440 155 D N 1.154 121.576 120.400 0.038 0.000 2.435 155 D HA 0.309 4.948 4.640 -0.001 0.000 0.230 155 D C 1.274 177.591 176.300 0.029 0.000 1.215 155 D CA 0.195 54.215 54.000 0.032 0.000 0.947 155 D CB 0.764 41.584 40.800 0.032 0.000 1.048 155 D HN 0.606 nan 8.370 nan 0.000 0.512 156 I N 2.399 122.983 120.570 0.023 0.000 2.163 156 I HA -0.323 3.847 4.170 -0.001 0.000 0.243 156 I C 2.445 178.574 176.117 0.020 0.000 1.085 156 I CA 1.079 62.389 61.300 0.017 0.000 1.347 156 I CB -0.107 37.899 38.000 0.010 0.000 1.044 156 I HN 0.358 nan 8.210 nan 0.000 0.408 157 A N 0.675 123.507 122.820 0.020 0.000 1.902 157 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 157 A C 2.371 179.990 177.584 0.057 0.000 1.181 157 A CA 2.073 54.125 52.037 0.025 0.000 0.623 157 A CB -0.510 18.493 19.000 0.005 0.000 0.818 157 A HN 0.388 nan 8.150 nan 0.000 0.443 158 K N -0.222 120.211 120.400 0.056 0.000 2.001 158 K HA -0.065 4.255 4.320 -0.001 0.000 0.208 158 K C 1.803 178.464 176.600 0.102 0.000 1.048 158 K CA 1.622 57.968 56.287 0.097 0.000 0.932 158 K CB -0.374 32.166 32.500 0.066 0.000 0.715 158 K HN 0.434 nan 8.250 nan 0.000 0.437 159 I N 0.975 121.575 120.570 0.050 0.000 2.163 159 I HA -0.403 3.766 4.170 -0.001 0.000 0.243 159 I C 2.454 178.572 176.117 0.002 0.000 1.085 159 I CA 1.201 62.511 61.300 0.018 0.000 1.347 159 I CB -0.358 37.648 38.000 0.011 0.000 1.044 159 I HN 0.370 nan 8.210 nan 0.000 0.408 160 C N -0.241 119.069 119.300 0.016 0.000 2.422 160 C HA -0.198 4.261 4.460 -0.001 0.000 0.279 160 C C 2.824 177.825 174.990 0.018 0.000 1.305 160 C CA 1.257 60.275 59.018 -0.000 0.000 1.757 160 C CB -1.414 26.329 27.740 0.006 0.000 1.962 160 C HN 0.582 nan 8.230 nan 0.000 0.499 161 H N 0.845 119.897 119.070 -0.029 0.000 2.299 161 H HA -0.049 4.506 4.556 -0.001 0.000 0.302 161 H C 1.983 177.294 175.328 -0.029 0.000 1.078 161 H CA 1.700 57.732 56.048 -0.026 0.000 1.323 161 H CB -0.550 29.201 29.762 -0.019 0.000 1.381 161 H HN 0.357 nan 8.280 nan 0.000 0.498 162 L N -0.116 120.945 121.223 -0.270 0.000 2.046 162 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 162 L C 2.867 179.617 176.870 -0.200 0.000 1.077 162 L CA 1.104 55.769 54.840 -0.291 0.000 0.747 162 L CB -0.821 41.162 42.059 -0.125 0.000 0.896 162 L HN 0.478 nan 8.230 nan 0.000 0.432 163 A N 0.053 122.794 122.820 -0.132 0.000 1.933 163 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 163 A C 2.419 179.929 177.584 -0.122 0.000 1.175 163 A CA 1.807 53.775 52.037 -0.116 0.000 0.628 163 A CB -0.580 18.360 19.000 -0.100 0.000 0.814 163 A HN 0.340 nan 8.150 nan 0.000 0.444 164 R N 0.420 120.846 120.500 -0.122 0.000 2.096 164 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 164 R C 1.975 178.211 176.300 -0.108 0.000 1.127 164 R CA 1.726 57.765 56.100 -0.101 0.000 0.968 164 R CB -0.261 30.000 30.300 -0.064 0.000 0.861 164 R HN 0.820 nan 8.270 nan 0.000 0.440 165 E N -0.012 120.095 120.200 -0.155 0.000 2.427 165 E HA -0.080 4.270 4.350 -0.001 0.000 0.196 165 E C 1.383 177.923 176.600 -0.099 0.000 1.028 165 E CA 1.032 57.355 56.400 -0.129 0.000 0.864 165 E CB 0.202 29.797 29.700 -0.175 0.000 0.813 165 E HN 0.381 nan 8.360 nan 0.000 0.514 166 V N -2.824 117.030 119.914 -0.101 0.000 3.647 166 V HA 0.467 4.586 4.120 -0.001 0.000 0.279 166 V C 1.358 177.408 176.094 -0.073 0.000 1.314 166 V CA 0.169 62.420 62.300 -0.081 0.000 1.125 166 V CB -0.030 31.743 31.823 -0.082 0.000 0.907 166 V HN 0.311 nan 8.190 nan 0.000 0.434 167 G N 0.025 108.779 108.800 -0.077 0.000 2.141 167 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.242 167 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.242 167 G C 0.309 175.158 174.900 -0.085 0.000 0.982 167 G CA 0.197 45.255 45.100 -0.070 0.000 0.662 167 G HN 1.591 nan 8.290 nan 0.000 0.527 168 A N -0.218 122.539 122.820 -0.104 0.000 2.327 168 A HA 0.751 5.071 4.320 -0.001 0.000 0.283 168 A C 0.613 178.098 177.584 -0.165 0.000 1.127 168 A CA -0.002 51.957 52.037 -0.130 0.000 0.810 168 A CB 1.216 20.137 19.000 -0.131 0.000 1.066 168 A HN 1.109 nan 8.150 nan 0.000 0.492 169 V N 2.641 122.413 119.914 -0.236 0.000 2.583 169 V HA 0.364 4.484 4.120 -0.001 0.000 0.287 169 V C 0.744 176.664 176.094 -0.291 0.000 1.051 169 V CA 0.238 62.333 62.300 -0.340 0.000 1.010 169 V CB 1.194 32.605 31.823 -0.686 0.000 0.988 169 V HN 1.026 nan 8.190 nan 0.000 0.478 170 S N 4.409 119.971 115.700 -0.229 0.000 2.475 170 S HA 0.773 5.243 4.470 -0.001 0.000 0.298 170 S C -0.736 173.770 174.600 -0.156 0.000 1.119 170 S CA -0.736 57.365 58.200 -0.166 0.000 1.085 170 S CB 1.844 64.980 63.200 -0.106 0.000 1.028 170 S HN 0.675 nan 8.310 nan 0.000 0.489 171 V N 3.070 122.912 119.914 -0.121 0.000 2.709 171 V HA 0.700 4.820 4.120 -0.001 0.000 0.308 171 V C -1.319 174.747 176.094 -0.047 0.000 1.062 171 V CA -0.592 61.659 62.300 -0.082 0.000 0.901 171 V CB 1.943 33.724 31.823 -0.069 0.000 1.003 171 V HN 0.925 nan 8.190 nan 0.000 0.425 172 V N 5.311 125.200 119.914 -0.041 0.000 2.448 172 V HA 0.460 4.579 4.120 -0.001 0.000 0.295 172 V C -0.429 175.626 176.094 -0.065 0.000 1.025 172 V CA -0.628 61.648 62.300 -0.040 0.000 0.859 172 V CB 1.794 33.592 31.823 -0.042 0.000 0.988 172 V HN 0.917 nan 8.190 nan 0.000 0.431 173 D N 4.007 124.378 120.400 -0.048 0.000 2.422 173 D HA 0.051 4.691 4.640 -0.001 0.000 0.227 173 D C 0.563 176.790 176.300 -0.121 0.000 1.190 173 D CA 0.264 54.218 54.000 -0.077 0.000 0.905 173 D CB 0.363 41.155 40.800 -0.013 0.000 1.034 173 D HN 0.657 nan 8.370 nan 0.000 0.507 174 N N 2.611 121.139 118.700 -0.287 0.000 2.346 174 N HA -0.012 4.728 4.740 -0.001 0.000 0.225 174 N C 0.684 176.124 175.510 -0.118 0.000 1.144 174 N CA -0.156 52.742 53.050 -0.253 0.000 0.837 174 N CB 0.458 38.739 38.487 -0.342 0.000 1.069 174 N HN 0.258 nan 8.380 nan 0.000 0.487 175 T N 0.222 114.786 114.554 0.016 0.000 2.708 175 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 175 T C 1.261 176.209 174.700 0.413 0.000 1.037 175 T CA 1.008 63.273 62.100 0.275 0.000 1.146 175 T CB -0.238 68.751 68.868 0.202 0.000 0.865 175 T HN 0.253 nan 8.240 nan 0.000 0.435 176 F N 0.825 120.848 119.950 0.121 0.000 2.202 176 F HA 0.044 4.570 4.527 -0.001 0.000 0.301 176 F C 1.976 177.797 175.800 0.036 0.000 1.082 176 F CA 0.801 58.896 58.000 0.158 0.000 1.313 176 F CB -0.310 38.749 39.000 0.098 0.000 1.024 176 F HN 0.130 nan 8.300 nan 0.000 0.495 177 L N -1.646 119.654 121.223 0.129 0.000 2.537 177 L HA 0.153 4.493 4.340 -0.001 0.000 0.224 177 L C 0.811 177.618 176.870 -0.105 0.000 1.065 177 L CA 0.553 55.360 54.840 -0.055 0.000 0.860 177 L CB -0.223 41.848 42.059 0.020 0.000 1.086 177 L HN 0.180 nan 8.230 nan 0.000 0.482 178 S N -1.047 114.700 115.700 0.079 0.000 3.663 178 S HA -0.102 4.367 4.470 -0.001 0.000 0.779 178 S C -2.228 172.443 174.600 0.119 0.000 1.254 178 S CA -0.179 58.105 58.200 0.140 0.000 1.164 178 S CB -1.684 61.491 63.200 -0.042 0.000 0.532 178 S HN 0.025 nan 8.310 nan 0.000 0.505 179 P HA 0.099 nan 4.420 nan 0.000 0.222 179 P C 1.562 178.868 177.300 0.010 0.000 1.147 179 P CA 1.939 65.078 63.100 0.064 0.000 0.790 179 P CB -0.402 31.312 31.700 0.024 0.000 0.780 180 A N -0.995 121.813 122.820 -0.020 0.000 2.066 180 A HA -0.028 4.292 4.320 -0.001 0.000 0.218 180 A C 1.847 179.404 177.584 -0.046 0.000 1.157 180 A CA 1.139 53.154 52.037 -0.037 0.000 0.670 180 A CB -1.010 17.959 19.000 -0.051 0.000 0.804 180 A HN 0.192 nan 8.150 nan 0.000 0.453 181 L N -2.167 119.027 121.223 -0.048 0.000 2.966 181 L HA 0.311 4.651 4.340 -0.001 0.000 0.262 181 L C 0.309 177.158 176.870 -0.035 0.000 1.165 181 L CA 0.033 54.839 54.840 -0.056 0.000 0.978 181 L CB 0.493 42.504 42.059 -0.079 0.000 1.337 181 L HN 0.515 nan 8.230 nan 0.000 0.563 182 Q N 0.660 120.455 119.800 -0.007 0.000 2.468 182 Q HA 0.254 4.594 4.340 -0.001 0.000 0.263 182 Q C -1.655 174.360 176.000 0.025 0.000 0.979 182 Q CA -0.396 55.410 55.803 0.005 0.000 0.932 182 Q CB 1.690 30.437 28.738 0.015 0.000 1.462 182 Q HN 0.170 nan 8.270 nan 0.000 0.403 183 N N 5.232 123.942 118.700 0.016 0.000 2.804 183 N HA 0.255 4.994 4.740 -0.001 0.000 0.251 183 N C -2.343 173.176 175.510 0.016 0.000 1.250 183 N CA -1.328 51.738 53.050 0.025 0.000 0.820 183 N CB 1.536 40.034 38.487 0.019 0.000 1.156 183 N HN 0.346 nan 8.380 nan 0.000 0.512 184 P HA -0.217 nan 4.420 nan 0.000 0.217 184 P C 1.130 178.432 177.300 0.003 0.000 1.148 184 P CA 1.033 64.134 63.100 0.002 0.000 0.834 184 P CB 0.400 32.093 31.700 -0.012 0.000 0.783 185 L N -1.466 119.764 121.223 0.011 0.000 2.131 185 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 185 L C 2.333 179.207 176.870 0.006 0.000 1.092 185 L CA 1.643 56.488 54.840 0.009 0.000 0.759 185 L CB -1.021 41.049 42.059 0.019 0.000 0.903 185 L HN 0.005 nan 8.230 nan 0.000 0.435 186 A N -0.316 122.508 122.820 0.006 0.000 2.016 186 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 186 A C 2.025 179.608 177.584 -0.001 0.000 1.162 186 A CA 0.746 52.784 52.037 0.002 0.000 0.662 186 A CB -0.351 18.650 19.000 0.001 0.000 0.812 186 A HN 0.381 nan 8.150 nan 0.000 0.450 187 L N -1.116 120.107 121.223 0.000 0.000 2.627 187 L HA 0.198 4.537 4.340 -0.001 0.000 0.233 187 L C 1.621 178.493 176.870 0.003 0.000 1.144 187 L CA 0.644 55.484 54.840 -0.000 0.000 0.892 187 L CB 0.028 42.087 42.059 0.001 0.000 1.039 187 L HN 0.575 nan 8.230 nan 0.000 0.442 188 G N -0.925 107.877 108.800 0.002 0.000 2.211 188 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.201 188 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.201 188 G C 0.413 175.310 174.900 -0.005 0.000 0.997 188 G CA -0.195 44.908 45.100 0.005 0.000 0.652 188 G HN 0.431 nan 8.290 nan 0.000 0.500 189 A N 0.378 123.190 122.820 -0.013 0.000 2.425 189 A HA 0.546 4.865 4.320 -0.001 0.000 0.242 189 A C 1.146 178.708 177.584 -0.037 0.000 1.077 189 A CA 0.867 52.886 52.037 -0.030 0.000 0.781 189 A CB 0.308 19.290 19.000 -0.029 0.000 1.020 189 A HN 0.172 nan 8.150 nan 0.000 0.494 190 D N -0.098 120.262 120.400 -0.066 0.000 2.213 190 D HA 0.150 4.790 4.640 -0.001 0.000 0.205 190 D C 0.069 176.338 176.300 -0.052 0.000 0.961 190 D CA 1.275 55.231 54.000 -0.073 0.000 0.853 190 D CB 0.066 40.781 40.800 -0.140 0.000 0.967 190 D HN 0.471 nan 8.370 nan 0.000 0.496 191 L N -0.400 120.789 121.223 -0.056 0.000 2.465 191 L HA 0.513 4.852 4.340 -0.001 0.000 0.257 191 L C -0.931 175.930 176.870 -0.014 0.000 0.988 191 L CA -0.911 53.917 54.840 -0.019 0.000 0.827 191 L CB 3.194 45.243 42.059 -0.017 0.000 1.397 191 L HN -0.363 nan 8.230 nan 0.000 0.410 192 V N 2.735 122.656 119.914 0.012 0.000 2.760 192 V HA 0.766 4.885 4.120 -0.001 0.000 0.309 192 V C -1.506 174.594 176.094 0.011 0.000 1.077 192 V CA -0.414 61.878 62.300 -0.014 0.000 0.910 192 V CB 2.210 34.033 31.823 -0.001 0.000 1.008 192 V HN 0.655 nan 8.190 nan 0.000 0.424 193 L N 4.185 125.372 121.223 -0.061 0.000 2.327 193 L HA 0.842 5.182 4.340 -0.001 0.000 0.258 193 L C -0.686 176.098 176.870 -0.143 0.000 1.024 193 L CA -0.228 54.618 54.840 0.010 0.000 0.825 193 L CB 2.272 44.364 42.059 0.055 0.000 1.386 193 L HN 0.724 nan 8.230 nan 0.000 0.417 194 H N -0.596 118.510 119.070 0.061 0.000 3.008 194 H HA 0.440 4.996 4.556 -0.001 0.000 0.354 194 H C -1.256 174.101 175.328 0.048 0.000 1.252 194 H CA -0.745 55.338 56.048 0.059 0.000 1.117 194 H CB 2.283 32.083 29.762 0.065 0.000 1.857 194 H HN 0.778 nan 8.280 nan 0.000 0.547 195 S N 0.849 116.654 115.700 0.176 0.000 2.404 195 S HA 0.123 4.592 4.470 -0.001 0.000 0.309 195 S C 0.938 175.605 174.600 0.112 0.000 1.076 195 S CA -0.733 57.522 58.200 0.093 0.000 1.095 195 S CB -0.384 62.821 63.200 0.009 0.000 0.972 195 S HN 0.614 nan 8.310 nan 0.000 0.484 196 C N 4.061 123.416 119.300 0.091 0.000 2.449 196 C HA 0.053 4.512 4.460 -0.001 0.000 0.283 196 C C 1.688 176.701 174.990 0.039 0.000 1.453 196 C CA 0.022 59.072 59.018 0.054 0.000 1.779 196 C CB -1.963 25.798 27.740 0.034 0.000 1.779 196 C HN 0.858 nan 8.230 nan 0.000 0.546 200 L N 1.239 122.535 121.223 0.122 0.000 2.013 200 L HA -0.276 4.064 4.340 -0.001 0.000 0.212 200 L C 2.174 179.064 176.870 0.034 0.000 1.073 200 L CA 2.368 57.224 54.840 0.028 0.000 0.753 200 L CB -0.399 41.629 42.059 -0.051 0.000 0.890 200 L HN 0.438 nan 8.230 nan 0.000 0.432 201 N N -0.256 118.467 118.700 0.039 0.000 2.207 201 N HA -0.138 4.602 4.740 -0.001 0.000 0.182 201 N C 1.552 177.149 175.510 0.145 0.000 1.020 201 N CA 1.135 54.224 53.050 0.066 0.000 0.858 201 N CB 0.216 38.731 38.487 0.046 0.000 0.991 201 N HN 0.371 nan 8.380 nan 0.000 0.427 202 G N 0.245 109.060 108.800 0.026 0.000 2.205 202 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.269 202 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.269 202 G C 0.118 174.818 174.900 -0.335 0.000 0.977 202 G CA 1.237 46.261 45.100 -0.127 0.000 0.652 202 G HN 0.667 nan 8.290 nan 0.000 0.539 203 H N -0.525 118.522 119.070 -0.038 0.000 2.662 203 H HA 0.456 5.011 4.556 -0.001 0.000 0.268 203 H C 1.530 176.844 175.328 -0.024 0.000 1.152 203 H CA 0.250 56.280 56.048 -0.031 0.000 1.072 203 H CB 0.500 30.246 29.762 -0.027 0.000 1.660 203 H HN 0.353 nan 8.280 nan 0.000 0.584 204 S N 1.295 117.015 115.700 0.033 0.000 3.420 204 S HA -0.218 4.252 4.470 -0.001 0.000 0.367 204 S C 0.329 174.958 174.600 0.048 0.000 1.063 204 S CA 1.299 59.510 58.200 0.019 0.000 1.073 204 S CB -1.077 62.121 63.200 -0.004 0.000 0.905 204 S HN 0.841 nan 8.310 nan 0.000 0.485 205 D N -1.544 118.897 120.400 0.069 0.000 2.636 205 D HA 0.425 5.065 4.640 -0.001 0.000 0.270 205 D C -0.175 176.174 176.300 0.081 0.000 1.430 205 D CA -0.209 53.837 54.000 0.076 0.000 0.796 205 D CB 0.030 40.882 40.800 0.086 0.000 1.117 205 D HN 0.301 nan 8.370 nan 0.000 0.480 206 V N -0.006 119.946 119.914 0.063 0.000 2.932 206 V HA 0.521 4.641 4.120 -0.001 0.000 0.307 206 V C -0.868 175.259 176.094 0.055 0.000 1.147 206 V CA -0.906 61.431 62.300 0.062 0.000 0.951 206 V CB 2.724 34.565 31.823 0.030 0.000 1.031 206 V HN -0.014 nan 8.190 nan 0.000 0.426 207 V N 2.920 122.873 119.914 0.065 0.000 2.483 207 V HA 0.989 5.109 4.120 -0.001 0.000 0.297 207 V C 0.028 176.161 176.094 0.064 0.000 1.027 207 V CA 0.072 62.407 62.300 0.059 0.000 0.855 207 V CB 1.348 33.208 31.823 0.062 0.000 0.995 207 V HN 1.236 nan 8.190 nan 0.000 0.424 208 A N 3.574 126.430 122.820 0.060 0.000 2.566 208 A HA 0.980 5.299 4.320 -0.001 0.000 0.290 208 A C -0.443 177.185 177.584 0.073 0.000 1.071 208 A CA -0.033 52.044 52.037 0.066 0.000 0.658 208 A CB 1.593 20.628 19.000 0.058 0.000 1.285 208 A HN 1.335 nan 8.150 nan 0.000 0.427 209 G N -1.444 107.407 108.800 0.084 0.000 2.733 209 G HA2 0.803 4.763 3.960 -0.001 0.000 0.288 209 G HA3 0.803 4.763 3.960 -0.001 0.000 0.288 209 G C -1.632 173.332 174.900 0.106 0.000 1.373 209 G CA -0.206 44.955 45.100 0.101 0.000 0.895 209 G HN 1.953 nan 8.290 nan 0.000 0.479 210 V N -0.678 119.315 119.914 0.131 0.000 3.048 210 V HA 0.677 4.796 4.120 -0.001 0.000 0.303 210 V C -1.419 174.765 176.094 0.150 0.000 1.214 210 V CA -0.541 61.837 62.300 0.130 0.000 0.984 210 V CB 2.204 34.095 31.823 0.115 0.000 1.054 210 V HN 0.759 nan 8.190 nan 0.000 0.430 211 V N 7.152 127.145 119.914 0.132 0.000 2.483 211 V HA 0.599 4.718 4.120 -0.001 0.000 0.297 211 V C -0.452 175.714 176.094 0.120 0.000 1.027 211 V CA -0.393 61.983 62.300 0.128 0.000 0.855 211 V CB 1.594 33.496 31.823 0.130 0.000 0.995 211 V HN 0.703 nan 8.190 nan 0.000 0.424 212 I N 3.938 124.576 120.570 0.115 0.000 2.404 212 I HA 0.802 4.972 4.170 -0.001 0.000 0.293 212 I C 0.320 176.484 176.117 0.079 0.000 0.992 212 I CA -0.289 61.069 61.300 0.097 0.000 1.149 212 I CB 1.940 40.003 38.000 0.105 0.000 1.315 212 I HN 0.700 nan 8.210 nan 0.000 0.446 213 A N 5.527 128.392 122.820 0.074 0.000 2.356 213 A HA 0.475 4.794 4.320 -0.001 0.000 0.323 213 A C 0.788 178.400 177.584 0.046 0.000 1.119 213 A CA -0.674 51.401 52.037 0.062 0.000 0.790 213 A CB 1.384 20.435 19.000 0.086 0.000 1.273 213 A HN 0.861 nan 8.150 nan 0.000 0.452 214 K N 0.551 120.969 120.400 0.031 0.000 2.076 214 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 214 K C -0.223 176.393 176.600 0.027 0.000 1.051 214 K CA 1.185 57.486 56.287 0.023 0.000 0.949 214 K CB 0.040 32.546 32.500 0.010 0.000 0.726 214 K HN 0.652 nan 8.250 nan 0.000 0.443 215 D N 1.328 121.748 120.400 0.033 0.000 2.295 215 D HA 0.102 4.742 4.640 -0.001 0.000 0.248 215 D C -1.688 174.641 176.300 0.049 0.000 1.154 215 D CA -2.644 51.379 54.000 0.037 0.000 0.857 215 D CB 1.761 42.585 40.800 0.039 0.000 1.117 215 D HN 0.006 nan 8.370 nan 0.000 0.468 216 P HA -0.132 nan 4.420 nan 0.000 0.216 216 P C 0.572 177.902 177.300 0.051 0.000 1.150 216 P CA 0.873 63.998 63.100 0.042 0.000 0.837 216 P CB 0.538 32.256 31.700 0.029 0.000 0.786 217 D N -0.210 120.219 120.400 0.049 0.000 2.144 217 D HA -0.087 4.553 4.640 -0.001 0.000 0.199 217 D C 2.104 178.452 176.300 0.081 0.000 0.984 217 D CA 0.853 54.885 54.000 0.053 0.000 0.834 217 D CB -0.720 40.105 40.800 0.042 0.000 0.955 217 D HN 0.033 nan 8.370 nan 0.000 0.465 218 V N 0.882 120.857 119.914 0.101 0.000 2.490 218 V HA -0.176 3.944 4.120 -0.001 0.000 0.250 218 V C 2.615 178.799 176.094 0.150 0.000 1.061 218 V CA 0.816 63.209 62.300 0.155 0.000 1.064 218 V CB -0.246 31.682 31.823 0.176 0.000 0.670 218 V HN 0.052 nan 8.190 nan 0.000 0.461 219 V N 0.788 120.771 119.914 0.115 0.000 2.307 219 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 219 V C 2.849 179.015 176.094 0.119 0.000 1.045 219 V CA 2.554 64.920 62.300 0.111 0.000 1.024 219 V CB -1.023 30.849 31.823 0.081 0.000 0.651 219 V HN 0.821 nan 8.190 nan 0.000 0.449 220 T N -1.440 113.177 114.554 0.105 0.000 2.867 220 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 220 T C 1.716 176.518 174.700 0.170 0.000 1.057 220 T CA 1.774 63.942 62.100 0.114 0.000 1.136 220 T CB -0.171 68.743 68.868 0.077 0.000 0.874 220 T HN 0.476 nan 8.240 nan 0.000 0.466 221 E N 1.223 121.523 120.200 0.165 0.000 2.028 221 E HA -0.003 4.347 4.350 -0.001 0.000 0.191 221 E C 2.109 178.917 176.600 0.347 0.000 0.988 221 E CA 1.185 57.718 56.400 0.222 0.000 0.799 221 E CB -0.681 29.108 29.700 0.148 0.000 0.755 221 E HN 0.594 nan 8.360 nan 0.000 0.447 222 L N 0.018 121.391 121.223 0.249 0.000 2.083 222 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 222 L C 2.509 179.532 176.870 0.255 0.000 1.083 222 L CA 1.094 56.080 54.840 0.243 0.000 0.752 222 L CB -0.524 41.647 42.059 0.186 0.000 0.899 222 L HN 0.241 nan 8.230 nan 0.000 0.433 223 A N -0.705 122.242 122.820 0.212 0.000 1.898 223 A HA -0.269 4.050 4.320 -0.001 0.000 0.216 223 A C 2.013 179.692 177.584 0.158 0.000 1.181 223 A CA 1.435 53.568 52.037 0.160 0.000 0.620 223 A CB -1.026 18.047 19.000 0.121 0.000 0.819 223 A HN 0.609 nan 8.150 nan 0.000 0.442 224 W N -0.739 120.578 121.300 0.028 0.000 2.355 224 W HA -0.201 4.459 4.660 -0.001 0.000 0.309 224 W C 1.910 178.356 176.519 -0.120 0.000 1.206 224 W CA 1.874 59.170 57.345 -0.081 0.000 1.284 224 W CB -0.371 28.992 29.460 -0.161 0.000 1.145 224 W HN 0.441 nan 8.180 nan 0.000 0.502 225 W N 0.002 121.499 121.300 0.328 0.000 2.388 225 W HA -0.068 4.592 4.660 -0.001 0.000 0.294 225 W C 2.596 179.096 176.519 -0.032 0.000 1.212 225 W CA 2.050 59.492 57.345 0.162 0.000 1.271 225 W CB -0.966 28.618 29.460 0.207 0.000 1.126 225 W HN -0.040 nan 8.180 nan 0.000 0.535 226 A N 0.240 123.187 122.820 0.211 0.000 1.933 226 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 226 A C 1.736 179.336 177.584 0.027 0.000 1.175 226 A CA 2.146 54.259 52.037 0.127 0.000 0.628 226 A CB -1.047 18.026 19.000 0.122 0.000 0.814 226 A HN 0.418 nan 8.150 nan 0.000 0.444 227 N N 0.137 118.790 118.700 -0.078 0.000 2.171 227 N HA -0.158 4.582 4.740 -0.001 0.000 0.184 227 N C 1.688 177.047 175.510 -0.251 0.000 1.021 227 N CA 1.727 54.690 53.050 -0.146 0.000 0.854 227 N CB -0.481 37.879 38.487 -0.212 0.000 0.994 227 N HN 0.627 nan 8.380 nan 0.000 0.426 228 N N 0.210 118.623 118.700 -0.478 0.000 2.043 228 N HA -0.150 4.590 4.740 -0.001 0.000 0.193 228 N C 1.588 176.995 175.510 -0.172 0.000 1.037 228 N CA 1.729 54.445 53.050 -0.556 0.000 0.851 228 N CB -0.123 37.709 38.487 -1.091 0.000 1.027 228 N HN 0.521 nan 8.380 nan 0.000 0.422 229 I N -3.356 117.218 120.570 0.007 0.000 3.793 229 I HA 0.355 4.524 4.170 -0.001 0.000 0.315 229 I C 0.899 177.070 176.117 0.088 0.000 1.275 229 I CA 0.365 61.728 61.300 0.106 0.000 1.214 229 I CB 0.044 38.175 38.000 0.218 0.000 1.018 229 I HN 0.107 nan 8.210 nan 0.000 0.439 230 G N 2.403 111.232 108.800 0.048 0.000 2.198 230 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.257 230 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.257 230 G C 0.551 175.503 174.900 0.086 0.000 1.042 230 G CA 0.381 45.518 45.100 0.061 0.000 0.791 230 G HN 0.819 nan 8.290 nan 0.000 0.502 231 V N -1.591 118.386 119.914 0.104 0.000 3.421 231 V HA 0.433 4.552 4.120 -0.001 0.000 0.316 231 V C 1.296 177.451 176.094 0.102 0.000 1.347 231 V CA 0.582 62.951 62.300 0.115 0.000 1.183 231 V CB -0.770 31.145 31.823 0.153 0.000 1.092 231 V HN 0.927 nan 8.190 nan 0.000 0.433 232 T N -0.238 114.369 114.554 0.088 0.000 2.940 232 T HA 0.487 4.836 4.350 -0.001 0.000 0.309 232 T C 0.796 175.545 174.700 0.083 0.000 1.056 232 T CA 0.337 62.487 62.100 0.084 0.000 1.137 232 T CB 0.975 69.888 68.868 0.075 0.000 0.976 232 T HN 0.714 nan 8.240 nan 0.000 0.547 233 G N 1.056 109.906 108.800 0.083 0.000 2.636 233 G HA2 0.497 4.457 3.960 -0.001 0.000 0.246 233 G HA3 0.497 4.457 3.960 -0.001 0.000 0.246 233 G C 0.452 175.403 174.900 0.084 0.000 1.216 233 G CA -0.558 44.592 45.100 0.083 0.000 0.854 233 G HN 1.052 nan 8.290 nan 0.000 0.572 234 G N -1.232 107.624 108.800 0.093 0.000 2.448 234 G HA2 0.526 4.485 3.960 -0.001 0.000 0.285 234 G HA3 0.526 4.485 3.960 -0.001 0.000 0.285 234 G C 1.059 176.035 174.900 0.126 0.000 1.176 234 G CA 0.452 45.616 45.100 0.106 0.000 0.852 234 G HN 0.967 nan 8.290 nan 0.000 0.530 235 A N 1.410 124.311 122.820 0.136 0.000 1.933 235 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 235 A C 1.966 179.673 177.584 0.205 0.000 1.175 235 A CA 1.580 53.711 52.037 0.155 0.000 0.628 235 A CB -0.489 18.600 19.000 0.148 0.000 0.814 235 A HN 0.754 nan 8.150 nan 0.000 0.444 236 F N 0.984 120.978 119.950 0.075 0.000 2.186 236 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 236 F C 1.888 177.762 175.800 0.122 0.000 1.090 236 F CA 1.848 59.904 58.000 0.092 0.000 1.307 236 F CB -0.101 38.927 39.000 0.048 0.000 1.019 236 F HN 0.258 nan 8.300 nan 0.000 0.489 237 D N -0.503 120.001 120.400 0.173 0.000 2.144 237 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 237 D C 2.358 178.646 176.300 -0.020 0.000 0.978 237 D CA 1.456 55.486 54.000 0.052 0.000 0.833 237 D CB -0.007 40.860 40.800 0.112 0.000 0.961 237 D HN 0.276 nan 8.370 nan 0.000 0.470 238 S N 0.090 115.810 115.700 0.032 0.000 2.368 238 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 238 S C 1.789 176.371 174.600 -0.030 0.000 1.030 238 S CA 0.724 58.936 58.200 0.020 0.000 0.999 238 S CB -0.345 62.895 63.200 0.067 0.000 0.844 238 S HN 0.374 nan 8.310 nan 0.000 0.459 239 Y N 1.983 122.201 120.300 -0.136 0.000 2.163 239 Y HA 0.003 4.552 4.550 -0.001 0.000 0.288 239 Y C 1.916 177.667 175.900 -0.247 0.000 1.136 239 Y CA 1.252 59.242 58.100 -0.183 0.000 1.147 239 Y CB -0.396 37.927 38.460 -0.229 0.000 0.987 239 Y HN 0.121 nan 8.280 nan 0.000 0.509 240 L N -0.457 120.534 121.223 -0.387 0.000 2.201 240 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 240 L C 2.304 179.000 176.870 -0.290 0.000 1.105 240 L CA 0.905 55.511 54.840 -0.391 0.000 0.775 240 L CB -0.538 41.322 42.059 -0.331 0.000 0.913 240 L HN 0.361 nan 8.230 nan 0.000 0.440 241 L N -0.149 120.951 121.223 -0.205 0.000 2.044 241 L HA -0.184 4.156 4.340 -0.001 0.000 0.205 241 L C 2.295 179.072 176.870 -0.156 0.000 1.075 241 L CA 1.536 56.301 54.840 -0.125 0.000 0.747 241 L CB -0.498 41.520 42.059 -0.068 0.000 0.903 241 L HN 0.093 nan 8.230 nan 0.000 0.435 242 L N -0.166 120.933 121.223 -0.207 0.000 2.042 242 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 242 L C 2.766 179.483 176.870 -0.255 0.000 1.076 242 L CA 1.886 56.605 54.840 -0.202 0.000 0.749 242 L CB -0.652 41.282 42.059 -0.209 0.000 0.893 242 L HN 0.354 nan 8.230 nan 0.000 0.432 243 R N -0.705 119.548 120.500 -0.412 0.000 2.083 243 R HA -0.148 4.191 4.340 -0.001 0.000 0.237 243 R C 2.148 178.306 176.300 -0.237 0.000 1.137 243 R CA 1.511 57.379 56.100 -0.386 0.000 0.951 243 R CB -0.797 29.188 30.300 -0.526 0.000 0.851 243 R HN 0.554 nan 8.270 nan 0.000 0.434 244 G N 0.918 109.598 108.800 -0.200 0.000 2.408 244 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 244 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 244 G C 1.500 176.414 174.900 0.024 0.000 1.150 244 G CA 0.316 45.395 45.100 -0.034 0.000 0.776 244 G HN 0.238 nan 8.290 nan 0.000 0.542 245 L N 0.037 121.237 121.223 -0.038 0.000 2.127 245 L HA -0.107 4.232 4.340 -0.001 0.000 0.211 245 L C 3.115 179.971 176.870 -0.024 0.000 1.089 245 L CA 0.656 55.477 54.840 -0.031 0.000 0.757 245 L CB -0.235 41.790 42.059 -0.057 0.000 0.899 245 L HN 0.120 nan 8.230 nan 0.000 0.434 246 R N -0.189 120.287 120.500 -0.040 0.000 2.117 246 R HA -0.149 4.191 4.340 -0.001 0.000 0.243 246 R C 1.839 178.136 176.300 -0.004 0.000 1.143 246 R CA 1.847 57.929 56.100 -0.030 0.000 0.968 246 R CB -1.567 28.704 30.300 -0.048 0.000 0.863 246 R HN 0.481 nan 8.270 nan 0.000 0.444 247 T N -2.017 112.550 114.554 0.022 0.000 3.214 247 T HA 0.185 4.535 4.350 -0.001 0.000 0.264 247 T C 1.489 176.208 174.700 0.031 0.000 1.012 247 T CA -0.326 61.794 62.100 0.033 0.000 0.901 247 T CB 0.007 68.913 68.868 0.063 0.000 1.070 247 T HN 0.005 nan 8.240 nan 0.000 0.561 248 L N 1.670 122.906 121.223 0.021 0.000 1.989 248 L HA -0.023 4.317 4.340 -0.001 0.000 0.211 248 L C 2.335 179.206 176.870 0.002 0.000 1.071 248 L CA 1.726 56.575 54.840 0.015 0.000 0.749 248 L CB -0.790 41.269 42.059 -0.001 0.000 0.890 248 L HN 0.210 nan 8.230 nan 0.000 0.431 249 V N 1.004 120.915 119.914 -0.005 0.000 2.233 249 V HA -0.177 3.942 4.120 -0.001 0.000 0.247 249 V C -0.146 175.944 176.094 -0.007 0.000 1.050 249 V CA 2.352 64.645 62.300 -0.011 0.000 1.010 249 V CB -2.261 29.555 31.823 -0.012 0.000 0.637 249 V HN 0.453 nan 8.190 nan 0.000 0.444 250 P HA -0.130 nan 4.420 nan 0.000 0.221 250 P C 1.585 178.887 177.300 0.004 0.000 1.150 250 P CA 1.283 64.384 63.100 0.002 0.000 0.800 250 P CB -0.085 31.618 31.700 0.004 0.000 0.787 251 R N -1.013 119.492 120.500 0.008 0.000 2.066 251 R HA 0.004 4.343 4.340 -0.001 0.000 0.232 251 R C 2.438 178.751 176.300 0.022 0.000 1.131 251 R CA 1.344 57.452 56.100 0.013 0.000 0.955 251 R CB -0.447 29.862 30.300 0.014 0.000 0.851 251 R HN 0.124 nan 8.270 nan 0.000 0.432 252 M N 0.529 120.132 119.600 0.005 0.000 2.099 252 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 252 M C 2.089 178.381 176.300 -0.013 0.000 1.067 252 M CA 1.388 56.672 55.300 -0.027 0.000 1.124 252 M CB -1.001 31.551 32.600 -0.080 0.000 1.353 252 M HN 0.123 nan 8.290 nan 0.000 0.410 253 E N 0.668 120.862 120.200 -0.010 0.000 2.049 253 E HA -0.231 4.118 4.350 -0.001 0.000 0.198 253 E C 2.075 178.682 176.600 0.012 0.000 1.007 253 E CA 1.500 57.898 56.400 -0.003 0.000 0.809 253 E CB -0.324 29.373 29.700 -0.004 0.000 0.749 253 E HN 0.349 nan 8.360 nan 0.000 0.450 254 L N 0.687 121.918 121.223 0.013 0.000 2.093 254 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 254 L C 2.283 179.171 176.870 0.030 0.000 1.085 254 L CA 2.230 57.081 54.840 0.017 0.000 0.755 254 L CB -0.840 41.224 42.059 0.009 0.000 0.904 254 L HN 0.102 nan 8.230 nan 0.000 0.435 255 A N -0.899 121.945 122.820 0.041 0.000 1.898 255 A HA -0.269 4.051 4.320 -0.001 0.000 0.216 255 A C 2.328 179.963 177.584 0.085 0.000 1.181 255 A CA 1.709 53.788 52.037 0.069 0.000 0.620 255 A CB -0.693 18.374 19.000 0.111 0.000 0.819 255 A HN 0.657 nan 8.150 nan 0.000 0.442 256 Q N -0.463 119.379 119.800 0.070 0.000 2.050 256 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 256 Q C 2.294 178.349 176.000 0.093 0.000 0.980 256 Q CA 1.746 57.606 55.803 0.094 0.000 0.840 256 Q CB -0.110 28.665 28.738 0.061 0.000 0.898 256 Q HN 0.662 nan 8.270 nan 0.000 0.424 257 R N -0.026 120.510 120.500 0.061 0.000 2.081 257 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 257 R C 2.099 178.430 176.300 0.051 0.000 1.131 257 R CA 1.458 57.589 56.100 0.051 0.000 0.960 257 R CB -0.203 30.117 30.300 0.033 0.000 0.856 257 R HN 0.327 nan 8.270 nan 0.000 0.436 258 N N 0.519 119.251 118.700 0.052 0.000 2.223 258 N HA -0.129 4.610 4.740 -0.001 0.000 0.185 258 N C 1.525 177.083 175.510 0.080 0.000 1.016 258 N CA 1.447 54.530 53.050 0.054 0.000 0.863 258 N CB -0.232 38.282 38.487 0.046 0.000 0.983 258 N HN 0.244 nan 8.380 nan 0.000 0.429 259 A N 1.072 123.952 122.820 0.100 0.000 1.873 259 A HA -0.116 4.204 4.320 -0.001 0.000 0.215 259 A C 2.119 179.714 177.584 0.018 0.000 1.186 259 A CA 1.000 53.107 52.037 0.118 0.000 0.616 259 A CB -0.363 18.759 19.000 0.204 0.000 0.823 259 A HN 0.161 nan 8.150 nan 0.000 0.442 260 Q N -0.310 119.488 119.800 -0.004 0.000 2.096 260 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 260 Q C 2.433 178.423 176.000 -0.016 0.000 0.982 260 Q CA 1.706 57.472 55.803 -0.062 0.000 0.850 260 Q CB -0.766 27.981 28.738 0.015 0.000 0.901 260 Q HN 0.652 nan 8.270 nan 0.000 0.422 261 A N 0.847 123.682 122.820 0.025 0.000 1.902 261 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 261 A C 2.172 179.800 177.584 0.074 0.000 1.181 261 A CA 1.121 53.184 52.037 0.043 0.000 0.623 261 A CB -0.637 18.387 19.000 0.039 0.000 0.818 261 A HN 0.308 nan 8.150 nan 0.000 0.443 262 I N -0.729 119.892 120.570 0.085 0.000 2.252 262 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 262 I C 2.358 178.553 176.117 0.130 0.000 1.102 262 I CA 0.858 62.243 61.300 0.142 0.000 1.385 262 I CB -0.272 37.830 38.000 0.170 0.000 1.064 262 I HN 0.152 nan 8.210 nan 0.000 0.414 263 V N 1.026 120.960 119.914 0.033 0.000 2.255 263 V HA -0.359 3.761 4.120 -0.001 0.000 0.247 263 V C 2.531 178.612 176.094 -0.021 0.000 1.051 263 V CA 2.105 64.388 62.300 -0.030 0.000 1.018 263 V CB -0.620 31.093 31.823 -0.183 0.000 0.641 263 V HN 0.369 nan 8.190 nan 0.000 0.445 264 K N -0.908 119.489 120.400 -0.005 0.000 2.034 264 K HA -0.287 4.032 4.320 -0.001 0.000 0.214 264 K C 2.179 178.790 176.600 0.018 0.000 1.051 264 K CA 2.463 58.751 56.287 0.002 0.000 0.931 264 K CB -0.551 31.965 32.500 0.026 0.000 0.715 264 K HN 0.595 nan 8.250 nan 0.000 0.446 265 Y N 0.918 121.190 120.300 -0.047 0.000 2.128 265 Y HA -0.239 4.311 4.550 -0.001 0.000 0.284 265 Y C 1.638 177.476 175.900 -0.104 0.000 1.154 265 Y CA 1.776 59.845 58.100 -0.052 0.000 1.149 265 Y CB -0.151 38.304 38.460 -0.008 0.000 0.976 265 Y HN 0.025 nan 8.280 nan 0.000 0.505 266 L N 0.277 121.368 121.223 -0.219 0.000 2.131 266 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 266 L C 2.478 179.117 176.870 -0.384 0.000 1.092 266 L CA 1.433 56.027 54.840 -0.411 0.000 0.759 266 L CB -0.633 41.277 42.059 -0.247 0.000 0.903 266 L HN 0.352 nan 8.230 nan 0.000 0.435 267 Q N -0.641 119.011 119.800 -0.247 0.000 2.297 267 Q HA -0.186 4.153 4.340 -0.001 0.000 0.208 267 Q C 1.903 177.759 176.000 -0.240 0.000 0.981 267 Q CA 1.828 57.511 55.803 -0.201 0.000 0.876 267 Q CB -0.079 28.578 28.738 -0.134 0.000 0.921 267 Q HN 0.606 nan 8.270 nan 0.000 0.446 268 T N -2.665 111.693 114.554 -0.327 0.000 3.122 268 T HA 0.100 4.450 4.350 -0.001 0.000 0.250 268 T C 0.387 174.827 174.700 -0.433 0.000 1.067 268 T CA -0.348 61.560 62.100 -0.320 0.000 0.966 268 T CB 0.410 69.114 68.868 -0.273 0.000 1.002 268 T HN -0.120 nan 8.240 nan 0.000 0.542 269 Q N 1.950 121.415 119.800 -0.558 0.000 2.278 269 Q HA 0.353 4.693 4.340 -0.001 0.000 0.257 269 Q C -1.987 173.748 176.000 -0.441 0.000 0.928 269 Q CA -2.614 52.782 55.803 -0.679 0.000 0.932 269 Q CB 1.884 29.944 28.738 -1.130 0.000 1.221 269 Q HN 0.177 nan 8.270 nan 0.000 0.434 270 P HA -0.035 nan 4.420 nan 0.000 0.217 270 P C 0.978 178.185 177.300 -0.155 0.000 1.151 270 P CA 0.818 63.797 63.100 -0.201 0.000 0.828 270 P CB 0.337 31.948 31.700 -0.148 0.000 0.788 271 L N -1.323 119.793 121.223 -0.179 0.000 2.551 271 L HA -0.018 4.321 4.340 -0.001 0.000 0.228 271 L C 0.446 177.331 176.870 0.024 0.000 1.153 271 L CA 0.246 55.072 54.840 -0.024 0.000 0.851 271 L CB -0.337 41.808 42.059 0.144 0.000 0.959 271 L HN -0.202 nan 8.230 nan 0.000 0.451 272 V N 0.608 120.468 119.914 -0.090 0.000 2.338 272 V HA 0.035 4.154 4.120 -0.001 0.000 0.255 272 V C 1.105 177.198 176.094 -0.001 0.000 1.082 272 V CA -0.073 62.236 62.300 0.015 0.000 0.951 272 V CB 1.028 32.765 31.823 -0.143 0.000 1.102 272 V HN 0.140 nan 8.190 nan 0.000 0.489 273 K N 3.473 123.901 120.400 0.046 0.000 2.057 273 K HA 0.030 4.349 4.320 -0.001 0.000 0.206 273 K C 0.772 177.360 176.600 -0.021 0.000 1.050 273 K CA 1.334 57.625 56.287 0.007 0.000 0.935 273 K CB 0.008 32.521 32.500 0.021 0.000 0.715 273 K HN 0.556 nan 8.250 nan 0.000 0.439 274 K N -1.050 119.346 120.400 -0.006 0.000 2.508 274 K HA 0.457 4.776 4.320 -0.001 0.000 0.260 274 K C -1.940 174.565 176.600 -0.159 0.000 0.949 274 K CA -0.773 55.430 56.287 -0.140 0.000 0.834 274 K CB 1.338 33.733 32.500 -0.173 0.000 1.365 274 K HN -0.088 nan 8.250 nan 0.000 0.437 275 L N 2.913 123.927 121.223 -0.348 0.000 2.370 275 L HA 0.586 4.926 4.340 -0.001 0.000 0.266 275 L C -1.924 174.679 176.870 -0.444 0.000 1.002 275 L CA -0.368 54.357 54.840 -0.191 0.000 0.818 275 L CB 1.563 43.570 42.059 -0.087 0.000 1.325 275 L HN 0.669 nan 8.230 nan 0.000 0.418 276 Y N 4.114 124.509 120.300 0.157 0.000 2.329 276 Y HA 0.603 5.152 4.550 -0.001 0.000 0.328 276 Y C -0.533 175.493 175.900 0.210 0.000 0.992 276 Y CA -0.581 57.605 58.100 0.143 0.000 1.151 276 Y CB 1.214 39.743 38.460 0.115 0.000 1.150 276 Y HN 0.539 nan 8.280 nan 0.000 0.450 277 H N 4.387 123.565 119.070 0.180 0.000 3.129 277 H HA 0.189 4.745 4.556 -0.001 0.000 0.342 277 H C -2.668 172.698 175.328 0.064 0.000 1.092 277 H CA -1.994 54.136 56.048 0.138 0.000 1.310 277 H CB 3.216 33.039 29.762 0.102 0.000 1.932 277 H HN 0.269 nan 8.280 nan 0.000 0.507 278 P HA -0.192 nan 4.420 nan 0.000 0.220 278 P C 1.473 178.558 177.300 -0.359 0.000 1.144 278 P CA 2.001 65.021 63.100 -0.132 0.000 0.800 278 P CB 0.198 31.873 31.700 -0.041 0.000 0.772 279 S N -1.148 114.375 115.700 -0.294 0.000 2.423 279 S HA -0.082 4.388 4.470 -0.001 0.000 0.231 279 S C 0.886 175.367 174.600 -0.199 0.000 1.014 279 S CA 0.396 58.135 58.200 -0.768 0.000 0.965 279 S CB -1.367 61.824 63.200 -0.015 0.000 0.785 279 S HN 0.046 nan 8.310 nan 0.000 0.495 280 L N 2.451 123.653 121.223 -0.035 0.000 2.462 280 L HA 0.219 4.559 4.340 -0.001 0.000 0.272 280 L C -1.474 175.172 176.870 -0.373 0.000 1.166 280 L CA -1.684 53.074 54.840 -0.137 0.000 0.880 280 L CB 0.397 42.420 42.059 -0.059 0.000 1.142 280 L HN 0.076 nan 8.230 nan 0.000 0.473 281 P HA -0.205 nan 4.420 nan 0.000 0.216 281 P C 0.882 177.972 177.300 -0.350 0.000 1.153 281 P CA 1.256 63.811 63.100 -0.909 0.000 0.858 281 P CB 0.219 31.626 31.700 -0.488 0.000 0.789 282 E N -1.190 118.888 120.200 -0.203 0.000 2.338 282 E HA -0.094 4.255 4.350 -0.001 0.000 0.197 282 E C 0.846 177.429 176.600 -0.029 0.000 1.007 282 E CA 0.256 56.600 56.400 -0.094 0.000 0.849 282 E CB -1.119 28.526 29.700 -0.092 0.000 0.774 282 E HN 0.325 nan 8.360 nan 0.000 0.506 283 N N 1.891 120.584 118.700 -0.011 0.000 2.483 283 N HA -0.062 4.678 4.740 -0.001 0.000 0.264 283 N C -0.414 175.160 175.510 0.107 0.000 1.197 283 N CA 0.024 53.119 53.050 0.076 0.000 0.927 283 N CB 0.440 38.986 38.487 0.098 0.000 1.065 283 N HN 0.111 nan 8.380 nan 0.000 0.461 284 Q N 1.499 121.369 119.800 0.116 0.000 2.275 284 Q HA 0.053 4.393 4.340 -0.001 0.000 0.293 284 Q C 0.878 176.938 176.000 0.099 0.000 1.129 284 Q CA 1.331 57.195 55.803 0.102 0.000 0.971 284 Q CB -0.156 28.644 28.738 0.103 0.000 1.098 284 Q HN 0.849 nan 8.270 nan 0.000 0.386 285 G N 2.794 111.652 108.800 0.096 0.000 2.141 285 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.242 285 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.242 285 G C 0.382 175.336 174.900 0.090 0.000 0.982 285 G CA 0.510 45.661 45.100 0.085 0.000 0.662 285 G HN 0.951 nan 8.290 nan 0.000 0.527 286 H N 0.585 119.667 119.070 0.021 0.000 2.321 286 H HA -0.135 4.421 4.556 -0.001 0.000 0.295 286 H C 2.274 177.632 175.328 0.051 0.000 1.102 286 H CA 2.499 58.543 56.048 -0.006 0.000 1.266 286 H CB 0.115 29.845 29.762 -0.054 0.000 1.363 286 H HN 0.447 nan 8.280 nan 0.000 0.492 287 E N 0.806 121.036 120.200 0.050 0.000 2.077 287 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 287 E C 2.306 178.901 176.600 -0.008 0.000 0.989 287 E CA 1.617 58.030 56.400 0.022 0.000 0.800 287 E CB -0.166 29.596 29.700 0.104 0.000 0.746 287 E HN 0.741 nan 8.360 nan 0.000 0.452 288 I N 1.101 121.682 120.570 0.017 0.000 2.315 288 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 288 I C 2.743 178.876 176.117 0.027 0.000 1.117 288 I CA 0.984 62.299 61.300 0.024 0.000 1.404 288 I CB -0.479 37.542 38.000 0.035 0.000 1.071 288 I HN 0.065 nan 8.210 nan 0.000 0.419 289 A N 1.125 123.965 122.820 0.034 0.000 1.877 289 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 289 A C 2.569 180.241 177.584 0.146 0.000 1.186 289 A CA 1.818 53.918 52.037 0.105 0.000 0.620 289 A CB -0.905 18.186 19.000 0.152 0.000 0.822 289 A HN 0.412 nan 8.150 nan 0.000 0.443 290 A N -1.019 121.896 122.820 0.158 0.000 2.070 290 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 290 A C 2.247 179.834 177.584 0.006 0.000 1.159 290 A CA 1.608 53.726 52.037 0.135 0.000 0.656 290 A CB -0.398 18.664 19.000 0.104 0.000 0.800 290 A HN 0.527 nan 8.150 nan 0.000 0.453 291 R N -0.673 119.833 120.500 0.009 0.000 2.075 291 R HA -0.061 4.278 4.340 -0.001 0.000 0.220 291 R C 2.409 178.701 176.300 -0.013 0.000 1.118 291 R CA 1.335 57.434 56.100 -0.003 0.000 0.986 291 R CB -0.157 30.147 30.300 0.007 0.000 0.884 291 R HN 0.847 nan 8.270 nan 0.000 0.439 292 Q N -0.309 119.489 119.800 -0.003 0.000 2.408 292 Q HA 0.063 4.403 4.340 -0.001 0.000 0.205 292 Q C -0.095 175.895 176.000 -0.016 0.000 0.919 292 Q CA 0.209 56.008 55.803 -0.006 0.000 0.932 292 Q CB 0.513 29.255 28.738 0.007 0.000 1.058 292 Q HN 0.220 nan 8.270 nan 0.000 0.517 293 Q N 0.584 120.366 119.800 -0.031 0.000 2.226 293 Q HA 0.291 4.631 4.340 -0.001 0.000 0.256 293 Q C -0.130 175.795 176.000 -0.126 0.000 0.962 293 Q CA -0.435 55.332 55.803 -0.059 0.000 0.887 293 Q CB 1.628 30.344 28.738 -0.036 0.000 1.282 293 Q HN 0.087 nan 8.270 nan 0.000 0.449 294 K N 0.147 120.478 120.400 -0.115 0.000 2.404 294 K HA 0.208 4.528 4.320 -0.001 0.000 0.194 294 K C 0.242 176.728 176.600 -0.190 0.000 1.023 294 K CA 0.084 56.293 56.287 -0.131 0.000 1.094 294 K CB 0.710 33.161 32.500 -0.081 0.000 0.841 294 K HN 0.680 nan 8.250 nan 0.000 0.523 295 G N -0.469 108.188 108.800 -0.237 0.000 2.601 295 G HA2 0.292 4.251 3.960 -0.001 0.000 0.291 295 G HA3 0.292 4.251 3.960 -0.001 0.000 0.291 295 G C -0.722 174.034 174.900 -0.241 0.000 1.456 295 G CA -0.844 44.089 45.100 -0.279 0.000 0.804 295 G HN 0.032 nan 8.290 nan 0.000 0.499 296 F N 1.081 121.071 119.950 0.066 0.000 2.797 296 F HA 0.408 4.935 4.527 -0.001 0.000 0.302 296 F C 1.735 177.526 175.800 -0.014 0.000 1.130 296 F CA 0.790 58.825 58.000 0.059 0.000 1.387 296 F CB 0.492 39.625 39.000 0.222 0.000 1.107 296 F HN 1.053 nan 8.300 nan 0.000 0.577 297 G N 0.463 109.365 108.800 0.171 0.000 2.707 297 G HA2 0.012 3.972 3.960 -0.001 0.000 0.686 297 G HA3 0.012 3.972 3.960 -0.001 0.000 0.686 297 G C 0.212 175.236 174.900 0.207 0.000 1.315 297 G CA -0.529 44.628 45.100 0.094 0.000 0.832 297 G HN 0.296 nan 8.290 nan 0.000 0.573 298 A N 0.475 123.368 122.820 0.123 0.000 2.303 298 A HA 0.574 4.894 4.320 -0.001 0.000 0.217 298 A C 1.247 178.968 177.584 0.228 0.000 1.205 298 A CA 0.967 53.123 52.037 0.198 0.000 0.875 298 A CB 0.004 19.114 19.000 0.182 0.000 0.910 298 A HN 0.675 nan 8.150 nan 0.000 0.501 299 M N 0.814 120.517 119.600 0.171 0.000 2.277 299 M HA 0.597 5.076 4.480 -0.001 0.000 0.350 299 M C -0.602 175.852 176.300 0.257 0.000 1.180 299 M CA -0.500 54.887 55.300 0.146 0.000 1.103 299 M CB 0.714 33.291 32.600 -0.037 0.000 1.577 299 M HN 0.385 nan 8.290 nan 0.000 0.459 300 L N 0.448 121.849 121.223 0.296 0.000 2.622 300 L HA 0.938 5.278 4.340 -0.001 0.000 0.258 300 L C -0.748 176.331 176.870 0.347 0.000 0.996 300 L CA -0.584 54.479 54.840 0.371 0.000 0.858 300 L CB 2.175 44.493 42.059 0.433 0.000 1.449 300 L HN 0.748 nan 8.230 nan 0.000 0.411 301 S N 0.319 116.258 115.700 0.398 0.000 2.556 301 S HA 0.923 5.393 4.470 -0.001 0.000 0.271 301 S C -0.998 173.932 174.600 0.551 0.000 1.135 301 S CA -0.606 57.823 58.200 0.381 0.000 0.858 301 S CB 1.623 64.944 63.200 0.202 0.000 1.114 301 S HN 1.447 nan 8.310 nan 0.000 0.468 302 F N -1.159 118.933 119.950 0.236 0.000 2.631 302 F HA 0.783 5.309 4.527 -0.001 0.000 0.308 302 F C -1.089 174.795 175.800 0.140 0.000 1.097 302 F CA -1.039 57.074 58.000 0.188 0.000 0.952 302 F CB 1.161 40.216 39.000 0.091 0.000 1.307 302 F HN 0.582 nan 8.300 nan 0.000 0.450 303 E N 2.793 123.076 120.200 0.138 0.000 2.174 303 E HA 0.412 4.761 4.350 -0.001 0.000 0.282 303 E C -1.276 175.346 176.600 0.037 0.000 0.992 303 E CA -1.049 55.352 56.400 0.001 0.000 0.803 303 E CB 2.321 32.074 29.700 0.089 0.000 1.090 303 E HN 0.591 nan 8.360 nan 0.000 0.396 304 L N 2.867 124.036 121.223 -0.090 0.000 2.371 304 L HA 0.134 4.474 4.340 -0.001 0.000 0.272 304 L C -0.162 176.718 176.870 0.016 0.000 1.124 304 L CA -0.028 54.809 54.840 -0.004 0.000 0.816 304 L CB 0.852 42.824 42.059 -0.145 0.000 1.129 304 L HN 0.400 nan 8.230 nan 0.000 0.448 305 D N 3.656 124.083 120.400 0.045 0.000 2.374 305 D HA 0.533 5.172 4.640 -0.001 0.000 0.240 305 D C 0.011 176.326 176.300 0.025 0.000 1.229 305 D CA 0.974 54.990 54.000 0.027 0.000 0.895 305 D CB 0.086 40.898 40.800 0.021 0.000 1.046 305 D HN 0.804 nan 8.370 nan 0.000 0.498 306 G N 3.110 111.918 108.800 0.014 0.000 2.361 306 G HA2 0.129 4.089 3.960 -0.001 0.000 0.305 306 G HA3 0.129 4.089 3.960 -0.001 0.000 0.305 306 G C -0.701 174.202 174.900 0.005 0.000 1.367 306 G CA -0.473 44.636 45.100 0.014 0.000 0.951 306 G HN 0.439 nan 8.290 nan 0.000 0.615 307 D N -0.539 119.865 120.400 0.006 0.000 2.398 307 D HA 0.180 4.819 4.640 -0.001 0.000 0.264 307 D C 1.125 177.419 176.300 -0.010 0.000 1.263 307 D CA 0.141 54.142 54.000 0.001 0.000 1.037 307 D CB 0.783 41.585 40.800 0.004 0.000 1.101 307 D HN 0.572 nan 8.370 nan 0.000 0.551 308 E N -0.907 119.284 120.200 -0.015 0.000 2.051 308 E HA -0.252 4.098 4.350 -0.001 0.000 0.192 308 E C 1.907 178.486 176.600 -0.036 0.000 0.991 308 E CA 0.932 57.308 56.400 -0.039 0.000 0.799 308 E CB 0.025 29.709 29.700 -0.027 0.000 0.748 308 E HN 0.418 nan 8.360 nan 0.000 0.449 309 Q N -0.156 119.636 119.800 -0.014 0.000 2.181 309 Q HA -0.142 4.198 4.340 -0.001 0.000 0.205 309 Q C 2.043 178.049 176.000 0.009 0.000 0.980 309 Q CA 1.834 57.635 55.803 -0.004 0.000 0.862 309 Q CB -0.051 28.690 28.738 0.004 0.000 0.905 309 Q HN 0.335 nan 8.270 nan 0.000 0.429 310 T N 1.405 115.968 114.554 0.014 0.000 2.777 310 T HA -0.146 4.204 4.350 -0.001 0.000 0.266 310 T C 1.841 176.575 174.700 0.057 0.000 1.040 310 T CA 1.080 63.204 62.100 0.040 0.000 1.141 310 T CB -0.192 68.698 68.868 0.036 0.000 0.868 310 T HN 0.257 nan 8.240 nan 0.000 0.444 311 L N 0.610 121.838 121.223 0.008 0.000 2.056 311 L HA -0.004 4.335 4.340 -0.001 0.000 0.207 311 L C 2.643 179.528 176.870 0.025 0.000 1.078 311 L CA 1.456 56.294 54.840 -0.002 0.000 0.749 311 L CB -0.175 41.803 42.059 -0.134 0.000 0.901 311 L HN 0.051 nan 8.230 nan 0.000 0.433 312 R N -0.640 119.847 120.500 -0.022 0.000 2.083 312 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 312 R C 2.470 178.776 176.300 0.011 0.000 1.137 312 R CA 1.881 57.969 56.100 -0.020 0.000 0.951 312 R CB -0.446 29.839 30.300 -0.025 0.000 0.851 312 R HN 0.333 nan 8.270 nan 0.000 0.434 313 R N -0.305 120.216 120.500 0.034 0.000 2.096 313 R HA -0.194 4.145 4.340 -0.001 0.000 0.240 313 R C 2.178 178.508 176.300 0.050 0.000 1.139 313 R CA 1.947 58.072 56.100 0.043 0.000 0.952 313 R CB -0.424 29.915 30.300 0.065 0.000 0.854 313 R HN 0.181 nan 8.270 nan 0.000 0.436 314 F N 1.237 121.155 119.950 -0.053 0.000 2.095 314 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 314 F C 1.871 177.608 175.800 -0.104 0.000 1.104 314 F CA 1.489 59.432 58.000 -0.095 0.000 1.232 314 F CB -0.226 38.702 39.000 -0.119 0.000 0.987 314 F HN -0.043 nan 8.300 nan 0.000 0.475 315 L N -0.296 120.882 121.223 -0.075 0.000 2.056 315 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 315 L C 2.759 179.532 176.870 -0.161 0.000 1.078 315 L CA 1.247 55.999 54.840 -0.146 0.000 0.749 315 L CB -1.550 40.495 42.059 -0.022 0.000 0.901 315 L HN 0.319 nan 8.230 nan 0.000 0.433 316 G N -0.493 108.246 108.800 -0.102 0.000 2.470 316 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.220 316 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.220 316 G C 1.406 176.246 174.900 -0.100 0.000 1.121 316 G CA 0.688 45.742 45.100 -0.077 0.000 0.766 316 G HN 0.507 nan 8.290 nan 0.000 0.553 317 G N -0.382 108.318 108.800 -0.167 0.000 3.042 317 G HA2 0.379 4.338 3.960 -0.001 0.000 0.212 317 G HA3 0.379 4.338 3.960 -0.001 0.000 0.212 317 G C 0.579 175.366 174.900 -0.189 0.000 1.166 317 G CA -0.450 44.556 45.100 -0.158 0.000 0.767 317 G HN 0.328 nan 8.290 nan 0.000 0.546 318 L N -0.105 120.985 121.223 -0.222 0.000 2.439 318 L HA 0.463 4.803 4.340 -0.001 0.000 0.259 318 L C 1.080 177.928 176.870 -0.037 0.000 1.129 318 L CA -0.309 54.440 54.840 -0.151 0.000 0.803 318 L CB 1.776 43.728 42.059 -0.178 0.000 1.161 318 L HN 0.056 nan 8.230 nan 0.000 0.462 319 S N -0.263 115.454 115.700 0.029 0.000 2.590 319 S HA 0.265 4.735 4.470 -0.001 0.000 0.281 319 S C 0.905 175.510 174.600 0.008 0.000 1.068 319 S CA -0.346 57.862 58.200 0.013 0.000 1.193 319 S CB 0.452 63.647 63.200 -0.009 0.000 1.040 319 S HN 0.464 nan 8.310 nan 0.000 0.544 320 L N 1.191 122.423 121.223 0.016 0.000 2.667 320 L HA 0.431 4.770 4.340 -0.001 0.000 0.232 320 L C -1.089 175.565 176.870 -0.359 0.000 1.138 320 L CA 0.474 55.212 54.840 -0.171 0.000 0.921 320 L CB 0.120 42.016 42.059 -0.272 0.000 1.180 320 L HN 0.166 nan 8.230 nan 0.000 0.487 321 F N -0.795 119.139 119.950 -0.027 0.000 2.518 321 F HA 0.333 4.860 4.527 -0.001 0.000 0.323 321 F C 0.483 176.277 175.800 -0.009 0.000 1.129 321 F CA -0.646 57.351 58.000 -0.006 0.000 0.920 321 F CB 1.827 40.834 39.000 0.013 0.000 1.160 321 F HN -0.318 nan 8.300 nan 0.000 0.440 322 T N 4.288 118.926 114.554 0.140 0.000 2.806 322 T HA 0.314 4.664 4.350 -0.001 0.000 0.290 322 T C -0.504 174.258 174.700 0.102 0.000 0.966 322 T CA -0.399 61.753 62.100 0.087 0.000 1.060 322 T CB 0.957 69.849 68.868 0.040 0.000 0.927 322 T HN 0.393 nan 8.240 nan 0.000 0.485 323 L N 4.405 125.675 121.223 0.079 0.000 2.433 323 L HA 0.570 4.910 4.340 -0.001 0.000 0.284 323 L C -0.016 176.892 176.870 0.062 0.000 1.120 323 L CA 0.503 55.388 54.840 0.075 0.000 0.879 323 L CB -1.238 40.855 42.059 0.056 0.000 1.232 323 L HN 0.851 nan 8.230 nan 0.000 0.454 324 A N 3.651 126.512 122.820 0.068 0.000 2.566 324 A HA 0.611 4.930 4.320 -0.001 0.000 0.290 324 A C -0.795 176.823 177.584 0.057 0.000 1.071 324 A CA -0.799 51.270 52.037 0.053 0.000 0.658 324 A CB 0.603 19.628 19.000 0.041 0.000 1.285 324 A HN 0.546 nan 8.150 nan 0.000 0.427 325 E N 0.218 120.448 120.200 0.049 0.000 2.385 325 E HA 0.635 4.985 4.350 -0.001 0.000 0.254 325 E C 0.369 176.995 176.600 0.043 0.000 1.228 325 E CA 1.127 57.560 56.400 0.056 0.000 0.956 325 E CB 0.668 30.400 29.700 0.054 0.000 1.116 325 E HN 1.186 nan 8.360 nan 0.000 0.507 326 S N -1.838 113.893 115.700 0.051 0.000 3.960 326 S HA -0.090 4.379 4.470 -0.001 0.000 0.671 326 S C -1.396 173.183 174.600 -0.034 0.000 1.405 326 S CA 0.388 58.595 58.200 0.013 0.000 1.519 326 S CB -0.662 62.535 63.200 -0.006 0.000 0.362 326 S HN 0.657 nan 8.310 nan 0.000 1.244 327 L N -1.986 119.162 121.223 -0.124 0.000 2.892 327 L HA 0.848 5.188 4.340 -0.001 0.000 0.269 327 L C 0.882 177.469 176.870 -0.472 0.000 1.058 327 L CA -0.138 54.552 54.840 -0.250 0.000 0.923 327 L CB 0.951 42.845 42.059 -0.275 0.000 1.518 327 L HN 1.987 nan 8.230 nan 0.000 0.402 328 G N -1.083 107.235 108.800 -0.804 0.000 2.175 328 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.244 328 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.244 328 G C 0.417 174.983 174.900 -0.557 0.000 0.982 328 G CA 0.086 44.404 45.100 -1.303 0.000 0.641 328 G HN 1.381 nan 8.290 nan 0.000 0.527 329 G N -0.671 107.931 108.800 -0.331 0.000 2.562 329 G HA2 0.589 4.548 3.960 -0.001 0.000 0.275 329 G HA3 0.589 4.548 3.960 -0.001 0.000 0.275 329 G C 1.432 176.219 174.900 -0.188 0.000 1.196 329 G CA 0.662 45.630 45.100 -0.220 0.000 0.908 329 G HN 1.258 nan 8.290 nan 0.000 0.524 330 V N -1.757 118.030 119.914 -0.212 0.000 2.759 330 V HA 0.031 4.150 4.120 -0.001 0.000 0.256 330 V C 1.022 177.046 176.094 -0.118 0.000 1.080 330 V CA 1.619 63.818 62.300 -0.169 0.000 1.101 330 V CB -0.930 30.768 31.823 -0.208 0.000 0.698 330 V HN 0.676 nan 8.190 nan 0.000 0.477 331 E N 1.403 121.535 120.200 -0.114 0.000 2.266 331 E HA 0.306 4.655 4.350 -0.001 0.000 0.277 331 E C -0.551 175.985 176.600 -0.106 0.000 1.018 331 E CA -0.407 55.929 56.400 -0.107 0.000 0.840 331 E CB 1.499 31.148 29.700 -0.084 0.000 1.082 331 E HN 0.268 nan 8.360 nan 0.000 0.395 332 S N 2.752 118.356 115.700 -0.159 0.000 2.481 332 S HA 0.301 4.771 4.470 -0.001 0.000 0.276 332 S C 0.165 174.762 174.600 -0.005 0.000 1.247 332 S CA -0.480 57.632 58.200 -0.146 0.000 1.053 332 S CB -0.028 62.861 63.200 -0.518 0.000 0.925 332 S HN 0.348 nan 8.310 nan 0.000 0.491 333 L N 3.571 124.871 121.223 0.127 0.000 2.330 333 L HA 0.708 5.048 4.340 -0.001 0.000 0.271 333 L C -0.399 176.638 176.870 0.279 0.000 1.013 333 L CA -0.804 54.137 54.840 0.169 0.000 0.816 333 L CB 1.571 43.675 42.059 0.075 0.000 1.287 333 L HN 0.532 nan 8.230 nan 0.000 0.435 334 I N 0.386 121.095 120.570 0.233 0.000 2.608 334 I HA 0.541 4.710 4.170 -0.001 0.000 0.295 334 I C -0.792 175.402 176.117 0.128 0.000 1.049 334 I CA 0.177 61.586 61.300 0.182 0.000 1.063 334 I CB 2.184 40.264 38.000 0.134 0.000 1.248 334 I HN 0.510 nan 8.210 nan 0.000 0.424 335 S N 4.857 120.625 115.700 0.114 0.000 2.547 335 S HA 0.382 4.852 4.470 -0.001 0.000 0.281 335 S C -1.322 173.344 174.600 0.111 0.000 1.118 335 S CA -0.487 57.777 58.200 0.107 0.000 0.947 335 S CB 0.718 63.977 63.200 0.099 0.000 1.053 335 S HN 0.704 nan 8.310 nan 0.000 0.482 336 H N 3.923 123.000 119.070 0.011 0.000 2.724 336 H HA 0.437 4.992 4.556 -0.001 0.000 0.278 336 H C 1.121 176.450 175.328 0.002 0.000 1.159 336 H CA -0.075 55.963 56.048 -0.017 0.000 1.254 336 H CB 0.938 30.691 29.762 -0.014 0.000 1.412 336 H HN 0.801 nan 8.280 nan 0.000 0.488 337 A N 4.576 127.244 122.820 -0.252 0.000 1.927 337 A HA -0.279 4.040 4.320 -0.001 0.000 0.220 337 A C 2.446 179.865 177.584 -0.275 0.000 1.185 337 A CA 1.924 53.850 52.037 -0.185 0.000 0.639 337 A CB -0.794 18.091 19.000 -0.192 0.000 0.820 337 A HN 0.790 nan 8.150 nan 0.000 0.451 338 A N -0.974 121.479 122.820 -0.611 0.000 1.972 338 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 338 A C 2.250 179.712 177.584 -0.202 0.000 1.169 338 A CA 2.440 54.246 52.037 -0.386 0.000 0.635 338 A CB -0.897 17.885 19.000 -0.363 0.000 0.810 338 A HN 0.896 nan 8.150 nan 0.000 0.446 339 T N -5.080 109.361 114.554 -0.189 0.000 3.001 339 T HA 0.472 4.822 4.350 -0.001 0.000 0.251 339 T C 1.276 175.986 174.700 0.016 0.000 1.040 339 T CA 0.488 62.605 62.100 0.027 0.000 0.985 339 T CB 0.088 69.081 68.868 0.208 0.000 1.011 339 T HN 0.295 nan 8.240 nan 0.000 0.509 340 M N 1.432 121.024 119.600 -0.013 0.000 2.756 340 M HA 0.216 4.696 4.480 -0.001 0.000 0.157 340 M C 2.652 178.942 176.300 -0.017 0.000 1.614 340 M CA 0.821 56.125 55.300 0.008 0.000 1.662 340 M CB -0.366 32.260 32.600 0.042 0.000 0.832 340 M HN 0.158 nan 8.290 nan 0.000 0.677 341 T N -1.026 113.537 114.554 0.014 0.000 2.714 341 T HA -0.249 4.101 4.350 -0.001 0.000 0.268 341 T C 0.911 175.469 174.700 -0.237 0.000 1.036 341 T CA 2.136 64.222 62.100 -0.025 0.000 1.148 341 T CB -0.667 68.291 68.868 0.150 0.000 0.856 341 T HN 0.491 nan 8.240 nan 0.000 0.462 342 H N -0.143 118.853 119.070 -0.124 0.000 2.510 342 H HA 0.767 5.323 4.556 -0.001 0.000 0.266 342 H C 1.816 177.062 175.328 -0.137 0.000 1.146 342 H CA -0.154 55.805 56.048 -0.149 0.000 0.993 342 H CB 0.007 29.669 29.762 -0.167 0.000 1.727 342 H HN 0.469 nan 8.280 nan 0.000 0.590 343 A N 0.588 123.376 122.820 -0.053 0.000 1.908 343 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 343 A C 1.958 179.507 177.584 -0.058 0.000 1.181 343 A CA 1.350 53.358 52.037 -0.048 0.000 0.627 343 A CB -0.693 18.284 19.000 -0.038 0.000 0.818 343 A HN 0.448 nan 8.150 nan 0.000 0.445 344 G N -0.592 108.154 108.800 -0.090 0.000 2.770 344 G HA2 0.483 4.442 3.960 -0.001 0.000 0.307 344 G HA3 0.483 4.442 3.960 -0.001 0.000 0.307 344 G C -0.497 174.336 174.900 -0.112 0.000 0.863 344 G CA -0.006 45.036 45.100 -0.095 0.000 1.595 344 G HN 0.434 nan 8.290 nan 0.000 0.496 345 M N 1.814 121.364 119.600 -0.083 0.000 2.405 345 M HA 0.424 4.903 4.480 -0.001 0.000 0.262 345 M C -0.349 175.914 176.300 -0.062 0.000 0.966 345 M CA -0.516 54.732 55.300 -0.088 0.000 0.840 345 M CB 0.732 33.278 32.600 -0.089 0.000 2.036 345 M HN 0.598 nan 8.290 nan 0.000 0.520 346 A N 5.460 128.246 122.820 -0.057 0.000 2.507 346 A HA 0.456 4.775 4.320 -0.001 0.000 0.235 346 A C -2.130 175.429 177.584 -0.042 0.000 1.070 346 A CA -0.695 51.317 52.037 -0.041 0.000 0.768 346 A CB -0.414 18.566 19.000 -0.034 0.000 1.011 346 A HN 0.684 nan 8.150 nan 0.000 0.502 347 P HA -0.105 nan 4.420 nan 0.000 0.220 347 P C 0.764 178.043 177.300 -0.034 0.000 1.148 347 P CA 1.357 64.437 63.100 -0.033 0.000 0.803 347 P CB 0.217 31.904 31.700 -0.021 0.000 0.782 348 E N -0.439 119.743 120.200 -0.030 0.000 2.107 348 E HA -0.050 4.300 4.350 -0.001 0.000 0.191 348 E C 2.145 178.725 176.600 -0.034 0.000 0.982 348 E CA 1.257 57.641 56.400 -0.026 0.000 0.809 348 E CB -0.917 28.772 29.700 -0.019 0.000 0.756 348 E HN 0.131 nan 8.360 nan 0.000 0.459 349 A N 0.982 123.775 122.820 -0.045 0.000 1.872 349 A HA -0.142 4.178 4.320 -0.001 0.000 0.214 349 A C 2.028 179.569 177.584 -0.071 0.000 1.187 349 A CA 1.239 53.240 52.037 -0.060 0.000 0.614 349 A CB -0.300 18.652 19.000 -0.079 0.000 0.826 349 A HN 0.045 nan 8.150 nan 0.000 0.442 350 R N -0.451 120.004 120.500 -0.075 0.000 2.094 350 R HA -0.169 4.171 4.340 -0.001 0.000 0.239 350 R C 2.511 178.754 176.300 -0.095 0.000 1.137 350 R CA 1.447 57.488 56.100 -0.098 0.000 0.943 350 R CB -0.590 29.652 30.300 -0.096 0.000 0.850 350 R HN 0.516 nan 8.270 nan 0.000 0.433 351 A N 1.252 124.032 122.820 -0.066 0.000 1.902 351 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 351 A C 2.414 179.972 177.584 -0.042 0.000 1.181 351 A CA 1.759 53.766 52.037 -0.050 0.000 0.623 351 A CB -0.681 18.300 19.000 -0.032 0.000 0.818 351 A HN 0.428 nan 8.150 nan 0.000 0.443 352 A N -0.162 122.636 122.820 -0.037 0.000 1.908 352 A HA 0.129 4.449 4.320 -0.001 0.000 0.218 352 A C 2.354 179.924 177.584 -0.024 0.000 1.181 352 A CA 2.060 54.083 52.037 -0.023 0.000 0.627 352 A CB -0.927 18.061 19.000 -0.019 0.000 0.818 352 A HN 1.180 nan 8.150 nan 0.000 0.445 353 A N -1.751 121.039 122.820 -0.050 0.000 2.235 353 A HA 0.390 4.709 4.320 -0.001 0.000 0.208 353 A C 1.752 179.286 177.584 -0.083 0.000 1.172 353 A CA 1.238 53.238 52.037 -0.062 0.000 0.786 353 A CB -1.100 17.834 19.000 -0.110 0.000 0.804 353 A HN 1.999 nan 8.150 nan 0.000 0.479 354 G N -1.145 107.611 108.800 -0.074 0.000 2.160 354 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.244 354 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.244 354 G C -0.072 174.747 174.900 -0.135 0.000 1.022 354 G CA 0.298 45.353 45.100 -0.075 0.000 0.741 354 G HN 0.466 nan 8.290 nan 0.000 0.508 355 I N 1.829 122.298 120.570 -0.167 0.000 2.330 355 I HA 0.426 4.595 4.170 -0.001 0.000 0.286 355 I C 0.962 176.989 176.117 -0.149 0.000 1.025 355 I CA -0.368 60.798 61.300 -0.222 0.000 1.197 355 I CB 1.619 39.413 38.000 -0.345 0.000 1.358 355 I HN 0.217 nan 8.210 nan 0.000 0.467 356 S N 4.401 120.038 115.700 -0.106 0.000 2.576 356 S HA 0.068 4.538 4.470 -0.001 0.000 0.272 356 S C 1.182 175.746 174.600 -0.060 0.000 1.352 356 S CA -0.169 57.998 58.200 -0.054 0.000 1.021 356 S CB 0.718 63.911 63.200 -0.012 0.000 0.887 356 S HN 0.562 nan 8.310 nan 0.000 0.542 357 E N 1.435 121.629 120.200 -0.011 0.000 2.511 357 E HA 0.007 4.357 4.350 -0.001 0.000 0.196 357 E C 1.299 178.015 176.600 0.192 0.000 1.066 357 E CA 0.865 57.294 56.400 0.049 0.000 0.871 357 E CB -0.122 29.607 29.700 0.048 0.000 0.863 357 E HN 0.827 nan 8.360 nan 0.000 0.520 358 T N -2.063 112.545 114.554 0.089 0.000 3.231 358 T HA 0.251 4.600 4.350 -0.001 0.000 0.292 358 T C 0.395 175.073 174.700 -0.037 0.000 1.001 358 T CA -0.517 61.617 62.100 0.058 0.000 0.920 358 T CB -0.210 68.648 68.868 -0.017 0.000 1.140 358 T HN -0.079 nan 8.240 nan 0.000 0.525 359 L N 2.318 123.516 121.223 -0.042 0.000 2.367 359 L HA 0.583 4.922 4.340 -0.001 0.000 0.275 359 L C -0.883 175.890 176.870 -0.162 0.000 1.129 359 L CA -0.293 54.464 54.840 -0.139 0.000 0.839 359 L CB 0.414 42.393 42.059 -0.133 0.000 1.133 359 L HN 0.266 nan 8.230 nan 0.000 0.453 360 L N 5.759 126.758 121.223 -0.372 0.000 2.362 360 L HA 0.616 4.956 4.340 -0.001 0.000 0.271 360 L C -0.244 176.532 176.870 -0.156 0.000 1.002 360 L CA -0.735 53.928 54.840 -0.296 0.000 0.818 360 L CB 1.846 43.586 42.059 -0.531 0.000 1.298 360 L HN 0.631 nan 8.230 nan 0.000 0.420 361 R N 2.990 123.496 120.500 0.010 0.000 2.514 361 R HA 0.675 5.014 4.340 -0.001 0.000 0.301 361 R C -1.315 175.082 176.300 0.163 0.000 0.962 361 R CA -0.581 55.586 56.100 0.112 0.000 0.882 361 R CB 1.499 31.869 30.300 0.117 0.000 1.143 361 R HN 0.583 nan 8.270 nan 0.000 0.452 362 I N 2.096 122.800 120.570 0.224 0.000 2.406 362 I HA 0.139 4.308 4.170 -0.001 0.000 0.290 362 I C -0.104 176.147 176.117 0.224 0.000 0.999 362 I CA -0.467 60.986 61.300 0.254 0.000 1.124 362 I CB 2.136 40.320 38.000 0.306 0.000 1.289 362 I HN 0.485 nan 8.210 nan 0.000 0.441 363 S N 4.882 120.699 115.700 0.195 0.000 2.543 363 S HA 0.269 4.738 4.470 -0.001 0.000 0.299 363 S C 0.023 174.707 174.600 0.141 0.000 1.125 363 S CA -0.540 57.722 58.200 0.104 0.000 1.098 363 S CB -0.052 63.143 63.200 -0.009 0.000 1.063 363 S HN 0.607 nan 8.310 nan 0.000 0.493 364 T N 4.513 119.177 114.554 0.183 0.000 2.867 364 T HA 0.343 4.692 4.350 -0.001 0.000 0.297 364 T C 1.105 175.850 174.700 0.075 0.000 0.989 364 T CA 0.124 62.319 62.100 0.159 0.000 1.159 364 T CB 0.749 69.725 68.868 0.181 0.000 0.928 364 T HN 0.700 nan 8.240 nan 0.000 0.538 365 G N 1.638 110.435 108.800 -0.005 0.000 2.630 365 G HA2 0.547 4.506 3.960 -0.001 0.000 0.223 365 G HA3 0.547 4.506 3.960 -0.001 0.000 0.223 365 G C 0.571 175.453 174.900 -0.030 0.000 1.434 365 G CA -0.790 44.284 45.100 -0.043 0.000 1.057 365 G HN 0.877 nan 8.290 nan 0.000 0.570 366 I N -2.021 118.518 120.570 -0.052 0.000 3.707 366 I HA 0.452 4.621 4.170 -0.001 0.000 0.330 366 I C -0.248 175.839 176.117 -0.050 0.000 1.572 366 I CA -0.425 60.853 61.300 -0.037 0.000 1.104 366 I CB 0.371 38.353 38.000 -0.029 0.000 1.240 366 I HN 0.094 nan 8.210 nan 0.000 0.475 367 E N 1.776 121.928 120.200 -0.079 0.000 2.421 367 E HA 0.075 4.424 4.350 -0.001 0.000 0.253 367 E C -0.351 176.211 176.600 -0.064 0.000 1.277 367 E CA -0.171 56.178 56.400 -0.085 0.000 0.968 367 E CB 0.404 30.023 29.700 -0.135 0.000 1.040 367 E HN 0.333 nan 8.360 nan 0.000 0.512 368 D N -0.703 119.662 120.400 -0.058 0.000 2.417 368 D HA 0.068 4.708 4.640 -0.001 0.000 0.250 368 D C 1.149 177.423 176.300 -0.043 0.000 1.166 368 D CA 0.535 54.510 54.000 -0.041 0.000 0.881 368 D CB 0.907 41.686 40.800 -0.036 0.000 1.164 368 D HN 0.412 nan 8.370 nan 0.000 0.467 369 G N 3.293 112.077 108.800 -0.026 0.000 2.459 369 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.217 369 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.217 369 G C 1.187 176.069 174.900 -0.029 0.000 1.183 369 G CA 0.718 45.808 45.100 -0.017 0.000 0.776 369 G HN 0.684 nan 8.290 nan 0.000 0.552 370 E N 0.474 120.656 120.200 -0.030 0.000 2.118 370 E HA -0.134 4.216 4.350 -0.001 0.000 0.195 370 E C 2.138 178.708 176.600 -0.050 0.000 0.992 370 E CA 1.149 57.525 56.400 -0.040 0.000 0.804 370 E CB -0.069 29.615 29.700 -0.027 0.000 0.741 370 E HN 0.303 nan 8.360 nan 0.000 0.458 371 D N 0.537 120.909 120.400 -0.045 0.000 2.117 371 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 371 D C 2.038 178.308 176.300 -0.051 0.000 0.982 371 D CA 0.752 54.723 54.000 -0.049 0.000 0.828 371 D CB -0.143 40.623 40.800 -0.056 0.000 0.967 371 D HN 0.156 nan 8.370 nan 0.000 0.464 372 L N 0.393 121.583 121.223 -0.055 0.000 2.017 372 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 372 L C 2.522 179.435 176.870 0.072 0.000 1.073 372 L CA 0.814 55.646 54.840 -0.014 0.000 0.745 372 L CB -0.326 41.722 42.059 -0.019 0.000 0.894 372 L HN 0.031 nan 8.230 nan 0.000 0.432 373 I N -0.065 120.468 120.570 -0.062 0.000 2.315 373 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 373 I C 2.766 178.720 176.117 -0.271 0.000 1.117 373 I CA 1.026 62.151 61.300 -0.291 0.000 1.404 373 I CB -0.419 37.334 38.000 -0.413 0.000 1.071 373 I HN 0.191 nan 8.210 nan 0.000 0.419 374 A N 0.169 122.912 122.820 -0.129 0.000 2.019 374 A HA -0.281 4.038 4.320 -0.001 0.000 0.219 374 A C 1.936 179.509 177.584 -0.019 0.000 1.164 374 A CA 2.247 54.245 52.037 -0.066 0.000 0.644 374 A CB -0.580 18.397 19.000 -0.039 0.000 0.805 374 A HN 0.411 nan 8.150 nan 0.000 0.449 375 D N -0.483 119.924 120.400 0.012 0.000 2.137 375 D HA -0.022 4.617 4.640 -0.001 0.000 0.202 375 D C 1.867 178.181 176.300 0.023 0.000 0.970 375 D CA 0.786 54.815 54.000 0.050 0.000 0.837 375 D CB -0.108 40.774 40.800 0.137 0.000 0.981 375 D HN 0.400 nan 8.370 nan 0.000 0.475 376 L N 0.231 121.486 121.223 0.055 0.000 2.083 376 L HA -0.112 4.228 4.340 -0.001 0.000 0.209 376 L C 2.346 179.342 176.870 0.211 0.000 1.083 376 L CA 1.045 55.907 54.840 0.036 0.000 0.752 376 L CB -0.401 41.772 42.059 0.190 0.000 0.899 376 L HN 0.069 nan 8.230 nan 0.000 0.433 377 E N 0.771 121.111 120.200 0.234 0.000 2.118 377 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 377 E C 1.827 178.565 176.600 0.229 0.000 0.992 377 E CA 1.518 58.138 56.400 0.367 0.000 0.804 377 E CB -0.069 29.752 29.700 0.201 0.000 0.741 377 E HN 0.304 nan 8.360 nan 0.000 0.458 378 N N -0.758 117.989 118.700 0.079 0.000 2.142 378 N HA -0.052 4.687 4.740 -0.001 0.000 0.186 378 N C 1.592 177.073 175.510 -0.048 0.000 1.023 378 N CA 1.470 54.530 53.050 0.017 0.000 0.852 378 N CB -0.543 37.929 38.487 -0.025 0.000 0.998 378 N HN 0.295 nan 8.380 nan 0.000 0.424 379 G N -0.962 107.700 108.800 -0.231 0.000 2.402 379 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.216 379 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.216 379 G C 1.309 176.160 174.900 -0.081 0.000 1.162 379 G CA 0.307 45.072 45.100 -0.558 0.000 0.777 379 G HN 0.282 nan 8.290 nan 0.000 0.539 380 F N 0.925 121.072 119.950 0.328 0.000 2.134 380 F HA -0.005 4.522 4.527 -0.001 0.000 0.299 380 F C 3.012 178.937 175.800 0.208 0.000 1.097 380 F CA 0.963 59.205 58.000 0.403 0.000 1.264 380 F CB 0.047 39.239 39.000 0.321 0.000 1.001 380 F HN -0.051 nan 8.300 nan 0.000 0.479 381 R N 0.116 120.808 120.500 0.320 0.000 2.120 381 R HA -0.124 4.216 4.340 -0.001 0.000 0.234 381 R C 2.259 178.643 176.300 0.139 0.000 1.123 381 R CA 1.209 57.423 56.100 0.190 0.000 0.975 381 R CB -0.813 29.568 30.300 0.134 0.000 0.866 381 R HN 0.311 nan 8.270 nan 0.000 0.446 382 A N 0.981 123.872 122.820 0.118 0.000 1.935 382 A HA 0.102 4.421 4.320 -0.001 0.000 0.214 382 A C 2.357 180.009 177.584 0.113 0.000 1.178 382 A CA 1.099 53.183 52.037 0.078 0.000 0.640 382 A CB -0.302 18.711 19.000 0.021 0.000 0.825 382 A HN 0.308 nan 8.150 nan 0.000 0.447 383 A N 1.512 124.446 122.820 0.191 0.000 1.902 383 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 383 A C 1.749 179.428 177.584 0.159 0.000 1.181 383 A CA 1.898 54.063 52.037 0.213 0.000 0.623 383 A CB -0.926 18.281 19.000 0.346 0.000 0.818 383 A HN 0.850 nan 8.150 nan 0.000 0.443 384 N N -1.494 117.307 118.700 0.169 0.000 2.398 384 N HA -0.009 4.730 4.740 -0.001 0.000 0.188 384 N C 0.555 176.116 175.510 0.084 0.000 1.122 384 N CA 0.069 53.188 53.050 0.116 0.000 0.866 384 N CB 0.023 38.578 38.487 0.114 0.000 0.970 384 N HN 0.050 nan 8.380 nan 0.000 0.462 385 K N 1.671 122.122 120.400 0.085 0.000 2.199 385 K HA 0.162 4.481 4.320 -0.001 0.000 0.226 385 K C 0.312 176.940 176.600 0.047 0.000 1.237 385 K CA 0.552 56.875 56.287 0.060 0.000 1.170 385 K CB -0.640 31.893 32.500 0.055 0.000 1.418 385 K HN 0.531 nan 8.250 nan 0.000 0.255 386 G N 0.000 108.825 108.800 0.042 0.000 5.446 386 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 386 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 386 G CA 0.000 45.120 45.100 0.033 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925