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_C 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 -0.001 0.000 0.921 3 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 4 K N 3.163 123.562 120.400 -0.003 0.000 2.219 4 K HA 0.033 4.354 4.320 0.001 0.000 0.258 4 K C 0.858 177.454 176.600 -0.006 0.000 1.008 4 K CA 0.252 56.536 56.287 -0.005 0.000 0.928 4 K CB 0.573 33.070 32.500 -0.005 0.000 0.983 4 K HN 0.489 nan 8.250 nan 0.000 0.484 5 Q N 0.636 120.432 119.800 -0.007 0.000 2.197 5 Q HA -0.221 4.120 4.340 0.001 0.000 0.207 5 Q C 1.571 177.565 176.000 -0.010 0.000 0.984 5 Q CA 2.025 57.823 55.803 -0.009 0.000 0.869 5 Q CB -0.337 28.394 28.738 -0.011 0.000 0.906 5 Q HN 0.622 nan 8.270 nan 0.000 0.426 6 A N 0.873 123.688 122.820 -0.009 0.000 1.972 6 A HA -0.126 4.195 4.320 0.001 0.000 0.219 6 A C 2.200 179.780 177.584 -0.007 0.000 1.169 6 A CA 1.726 53.759 52.037 -0.008 0.000 0.635 6 A CB -0.798 18.199 19.000 -0.006 0.000 0.810 6 A HN 0.498 nan 8.150 nan 0.000 0.446 7 T N -0.030 114.520 114.554 -0.006 0.000 2.896 7 T HA 0.021 4.372 4.350 0.001 0.000 0.263 7 T C 1.762 176.458 174.700 -0.006 0.000 1.050 7 T CA 1.201 63.298 62.100 -0.005 0.000 1.140 7 T CB -0.306 68.560 68.868 -0.003 0.000 0.877 7 T HN 0.415 nan 8.240 nan 0.000 0.457 8 I N 1.440 122.006 120.570 -0.007 0.000 2.142 8 I HA -0.172 3.998 4.170 0.001 0.000 0.240 8 I C 2.911 179.021 176.117 -0.012 0.000 1.078 8 I CA 1.167 62.462 61.300 -0.008 0.000 1.343 8 I CB -0.454 37.541 38.000 -0.008 0.000 1.046 8 I HN 0.173 nan 8.210 nan 0.000 0.405 9 A N 0.234 123.044 122.820 -0.015 0.000 1.908 9 A HA -0.176 4.145 4.320 0.001 0.000 0.218 9 A C 2.406 179.977 177.584 -0.022 0.000 1.181 9 A CA 2.038 54.063 52.037 -0.021 0.000 0.627 9 A CB -0.981 18.007 19.000 -0.020 0.000 0.818 9 A HN 0.273 nan 8.150 nan 0.000 0.445 10 V N -0.456 119.448 119.914 -0.016 0.000 2.379 10 V HA -0.156 3.965 4.120 0.001 0.000 0.245 10 V C 2.414 178.499 176.094 -0.014 0.000 1.044 10 V CA 2.061 64.352 62.300 -0.015 0.000 1.036 10 V CB -0.660 31.157 31.823 -0.009 0.000 0.664 10 V HN 0.548 nan 8.190 nan 0.000 0.453 11 R N -0.719 119.775 120.500 -0.010 0.000 2.308 11 R HA 0.223 4.564 4.340 0.001 0.000 0.202 11 R C 1.095 177.393 176.300 -0.004 0.000 0.898 11 R CA 0.004 56.101 56.100 -0.005 0.000 1.046 11 R CB 0.277 30.577 30.300 -0.001 0.000 1.026 11 R HN 0.293 nan 8.270 nan 0.000 0.512 12 S N 0.106 115.801 115.700 -0.008 0.000 2.546 12 S HA 0.233 4.704 4.470 0.001 0.000 0.290 12 S C 1.259 175.857 174.600 -0.003 0.000 1.290 12 S CA 1.103 59.300 58.200 -0.005 0.000 1.069 12 S CB 0.579 63.773 63.200 -0.009 0.000 0.846 12 S HN 0.640 nan 8.310 nan 0.000 0.495 13 G N 3.847 112.651 108.800 0.007 0.000 2.299 13 G HA2 -0.218 3.743 3.960 0.001 0.000 0.237 13 G HA3 -0.218 3.743 3.960 0.001 0.000 0.237 13 G C 0.201 175.118 174.900 0.028 0.000 1.027 13 G CA 0.052 45.163 45.100 0.018 0.000 0.619 13 G HN 0.698 nan 8.290 nan 0.000 0.513 14 L N 1.022 122.257 121.223 0.019 0.000 2.559 14 L HA 0.118 4.459 4.340 0.001 0.000 0.282 14 L C 1.060 177.949 176.870 0.032 0.000 1.232 14 L CA 0.949 55.804 54.840 0.026 0.000 0.885 14 L CB 0.069 42.137 42.059 0.016 0.000 1.131 14 L HN 0.480 nan 8.230 nan 0.000 0.498 15 N N 1.552 120.277 118.700 0.041 0.000 2.782 15 N HA -0.234 4.507 4.740 0.001 0.000 0.251 15 N C 0.729 176.268 175.510 0.047 0.000 1.101 15 N CA 1.259 54.335 53.050 0.043 0.000 0.764 15 N CB -1.053 37.452 38.487 0.031 0.000 1.122 15 N HN 0.812 nan 8.380 nan 0.000 0.561 16 D N 0.843 121.278 120.400 0.058 0.000 2.144 16 D HA -0.121 4.519 4.640 0.001 0.000 0.199 16 D C 0.302 176.646 176.300 0.073 0.000 0.984 16 D CA 0.786 54.823 54.000 0.062 0.000 0.834 16 D CB 0.028 40.873 40.800 0.075 0.000 0.955 16 D HN 0.327 nan 8.370 nan 0.000 0.465 17 D N 0.293 120.749 120.400 0.093 0.000 2.426 17 D HA -0.047 4.593 4.640 0.001 0.000 0.261 17 D C 0.222 176.561 176.300 0.065 0.000 1.245 17 D CA 0.464 54.527 54.000 0.105 0.000 0.917 17 D CB 0.712 41.590 40.800 0.129 0.000 1.123 17 D HN 0.260 nan 8.370 nan 0.000 0.508 18 E N 2.198 122.422 120.200 0.041 0.000 2.472 18 E HA -0.013 4.338 4.350 0.001 0.000 0.196 18 E C 1.216 177.787 176.600 -0.048 0.000 1.033 18 E CA -0.004 56.398 56.400 0.004 0.000 0.886 18 E CB 0.453 30.153 29.700 0.001 0.000 0.944 18 E HN 0.568 nan 8.360 nan 0.000 0.492 19 Q N -0.716 119.031 119.800 -0.089 0.000 2.200 19 Q HA -0.015 4.325 4.340 0.001 0.000 0.197 19 Q C 0.757 176.490 176.000 -0.445 0.000 0.953 19 Q CA 0.926 56.545 55.803 -0.307 0.000 0.851 19 Q CB 0.350 28.832 28.738 -0.426 0.000 0.938 19 Q HN 0.353 nan 8.270 nan 0.000 0.488 20 Y N -1.783 118.532 120.300 0.025 0.000 2.445 20 Y HA 0.322 4.872 4.550 0.001 0.000 0.247 20 Y C 1.116 177.025 175.900 0.015 0.000 1.129 20 Y CA 0.174 58.283 58.100 0.016 0.000 1.251 20 Y CB 1.587 40.053 38.460 0.009 0.000 1.176 20 Y HN 0.302 nan 8.280 nan 0.000 0.522 21 G N 0.112 108.988 108.800 0.127 0.000 2.143 21 G HA2 -0.307 3.654 3.960 0.001 0.000 0.249 21 G HA3 -0.307 3.654 3.960 0.001 0.000 0.249 21 G C 0.058 175.010 174.900 0.087 0.000 0.981 21 G CA -0.103 45.049 45.100 0.087 0.000 0.665 21 G HN 0.286 nan 8.290 nan 0.000 0.528 22 C N 0.020 119.386 119.300 0.109 0.000 2.596 22 C HA 0.281 4.742 4.460 0.001 0.000 0.414 22 C C 2.348 177.377 174.990 0.065 0.000 1.396 22 C CA 0.233 59.298 59.018 0.079 0.000 1.698 22 C CB 0.623 28.411 27.740 0.080 0.000 2.572 22 C HN 0.395 nan 8.230 nan 0.000 0.604 23 V N 4.384 124.328 119.914 0.050 0.000 2.283 23 V HA -0.080 4.041 4.120 0.001 0.000 0.243 23 V C 0.964 177.089 176.094 0.052 0.000 1.039 23 V CA 1.463 63.789 62.300 0.044 0.000 1.016 23 V CB -0.203 31.639 31.823 0.032 0.000 0.650 23 V HN 0.755 nan 8.190 nan 0.000 0.449 24 V N 2.490 122.439 119.914 0.059 0.000 2.461 24 V HA 0.235 4.356 4.120 0.001 0.000 0.275 24 V C -2.146 174.012 176.094 0.107 0.000 1.047 24 V CA -1.561 60.789 62.300 0.084 0.000 0.955 24 V CB 0.697 32.581 31.823 0.102 0.000 0.988 24 V HN 0.369 nan 8.190 nan 0.000 0.471 25 P HA 0.206 nan 4.420 nan 0.000 0.269 25 P C -2.420 174.958 177.300 0.130 0.000 1.209 25 P CA -0.913 62.276 63.100 0.148 0.000 0.776 25 P CB -0.123 31.679 31.700 0.171 0.000 0.876 26 P HA 0.209 nan 4.420 nan 0.000 0.274 26 P C -0.416 176.761 177.300 -0.205 0.000 1.246 26 P CA -0.086 62.918 63.100 -0.159 0.000 0.795 26 P CB 0.732 32.279 31.700 -0.256 0.000 1.006 27 I N 1.986 122.377 120.570 -0.298 0.000 2.322 27 I HA 0.106 4.277 4.170 0.001 0.000 0.292 27 I C 0.377 176.395 176.117 -0.164 0.000 1.060 27 I CA -0.439 60.749 61.300 -0.186 0.000 1.309 27 I CB -0.360 37.493 38.000 -0.244 0.000 1.415 27 I HN 0.303 nan 8.210 nan 0.000 0.492 28 H N 6.813 125.888 119.070 0.008 0.000 3.014 28 H HA 0.222 4.778 4.556 0.001 0.000 0.266 28 H C 0.850 176.177 175.328 -0.001 0.000 1.455 28 H CA -0.183 55.870 56.048 0.010 0.000 1.402 28 H CB 0.488 30.268 29.762 0.030 0.000 1.626 28 H HN 0.578 nan 8.280 nan 0.000 0.520 29 L N 0.568 121.817 121.223 0.044 0.000 2.341 29 L HA -0.016 4.325 4.340 0.001 0.000 0.214 29 L C 1.205 178.045 176.870 -0.049 0.000 1.115 29 L CA 0.130 54.978 54.840 0.014 0.000 0.820 29 L CB 0.011 42.068 42.059 -0.005 0.000 0.944 29 L HN 0.391 nan 8.230 nan 0.000 0.452 30 S N 0.249 115.900 115.700 -0.081 0.000 2.702 30 S HA -0.096 4.374 4.470 0.001 0.000 0.314 30 S C 1.496 175.901 174.600 -0.325 0.000 1.244 30 S CA 0.320 58.400 58.200 -0.200 0.000 1.058 30 S CB 0.596 63.645 63.200 -0.253 0.000 0.783 30 S HN 0.447 nan 8.310 nan 0.000 0.503 31 S N 3.311 118.833 115.700 -0.298 0.000 2.461 31 S HA 0.095 4.566 4.470 0.001 0.000 0.228 31 S C 0.866 175.169 174.600 -0.495 0.000 1.005 31 S CA 0.733 58.717 58.200 -0.361 0.000 0.942 31 S CB -0.096 62.958 63.200 -0.243 0.000 0.776 31 S HN 0.753 nan 8.310 nan 0.000 0.514 32 T N -0.249 114.004 114.554 -0.501 0.000 2.841 32 T HA 0.664 5.015 4.350 0.001 0.000 0.296 32 T C -2.285 172.021 174.700 -0.656 0.000 1.166 32 T CA -0.798 61.062 62.100 -0.399 0.000 1.007 32 T CB 1.222 70.099 68.868 0.016 0.000 1.253 32 T HN 0.229 nan 8.240 nan 0.000 0.511 33 Y N 1.317 121.707 120.300 0.150 0.000 2.512 33 Y HA 0.481 5.032 4.550 0.001 0.000 0.348 33 Y C 0.293 176.325 175.900 0.220 0.000 0.990 33 Y CA -1.495 56.697 58.100 0.153 0.000 1.033 33 Y CB 1.155 39.702 38.460 0.144 0.000 1.259 33 Y HN 0.804 nan 8.280 nan 0.000 0.461 34 N N 0.362 119.258 118.700 0.327 0.000 2.503 34 N HA 0.308 5.049 4.740 0.001 0.000 0.267 34 N C -1.204 174.568 175.510 0.437 0.000 1.214 34 N CA -0.281 52.958 53.050 0.315 0.000 0.959 34 N CB 0.600 39.204 38.487 0.194 0.000 1.142 34 N HN 0.287 nan 8.380 nan 0.000 0.455 35 F N -0.740 119.261 119.950 0.084 0.000 2.370 35 F HA 0.278 4.806 4.527 0.001 0.000 0.324 35 F C 1.921 177.754 175.800 0.056 0.000 1.116 35 F CA -1.104 56.931 58.000 0.058 0.000 1.123 35 F CB 0.944 39.964 39.000 0.033 0.000 1.238 35 F HN 0.713 nan 8.300 nan 0.000 0.536 36 T N -1.647 113.022 114.554 0.193 0.000 3.014 36 T HA 0.421 4.772 4.350 0.001 0.000 0.263 36 T C 0.732 175.522 174.700 0.150 0.000 1.078 36 T CA 0.626 62.803 62.100 0.128 0.000 1.135 36 T CB -0.247 68.657 68.868 0.061 0.000 0.895 36 T HN 0.732 nan 8.240 nan 0.000 0.480 37 G N 0.392 109.314 108.800 0.204 0.000 2.608 37 G HA2 0.475 4.435 3.960 0.001 0.000 0.291 37 G HA3 0.475 4.435 3.960 0.001 0.000 0.291 37 G C -1.575 173.504 174.900 0.299 0.000 1.425 37 G CA -1.249 43.980 45.100 0.214 0.000 0.787 37 G HN 0.245 nan 8.290 nan 0.000 0.484 38 F N 1.212 121.240 119.950 0.131 0.000 2.608 38 F HA 0.277 4.804 4.527 0.000 0.000 0.380 38 F C 1.238 177.146 175.800 0.180 0.000 1.083 38 F CA 0.928 59.003 58.000 0.126 0.000 1.266 38 F CB 0.576 39.612 39.000 0.059 0.000 1.076 38 F HN 0.714 nan 8.300 nan 0.000 0.574 39 N N 2.790 121.191 118.700 -0.499 0.000 2.708 39 N HA -0.273 4.468 4.740 0.001 0.000 0.251 39 N C -0.785 174.686 175.510 -0.066 0.000 1.123 39 N CA 1.453 54.285 53.050 -0.365 0.000 0.739 39 N CB -1.488 36.611 38.487 -0.645 0.000 1.113 39 N HN 0.935 nan 8.380 nan 0.000 0.561 40 E N -0.708 119.529 120.200 0.061 0.000 3.108 40 E HA 0.384 4.734 4.350 0.001 0.000 0.228 40 E C -2.778 173.628 176.600 -0.323 0.000 1.176 40 E CA -1.164 55.192 56.400 -0.073 0.000 0.881 40 E CB 0.777 30.491 29.700 0.024 0.000 1.354 40 E HN 0.410 nan 8.360 nan 0.000 0.400 41 P HA 0.398 nan 4.420 nan 0.000 0.276 41 P C -0.189 176.808 177.300 -0.505 0.000 1.261 41 P CA -0.403 61.976 63.100 -1.201 0.000 0.800 41 P CB 1.246 32.175 31.700 -1.286 0.000 1.066 42 R N -0.043 120.234 120.500 -0.372 0.000 2.524 42 R HA 0.522 4.863 4.340 0.001 0.000 0.236 42 R C 1.787 177.927 176.300 -0.267 0.000 1.240 42 R CA -0.538 55.431 56.100 -0.217 0.000 1.111 42 R CB -0.362 29.876 30.300 -0.103 0.000 1.436 42 R HN 0.397 nan 8.270 nan 0.000 0.573 43 A N 0.315 122.969 122.820 -0.277 0.000 2.024 43 A HA -0.127 4.194 4.320 0.001 0.000 0.220 43 A C 0.046 177.222 177.584 -0.680 0.000 1.164 43 A CA 1.439 53.211 52.037 -0.441 0.000 0.643 43 A CB -0.659 18.056 19.000 -0.475 0.000 0.806 43 A HN 0.599 nan 8.150 nan 0.000 0.451 44 H N -1.766 117.077 119.070 -0.378 0.000 2.538 44 H HA 0.438 4.994 4.556 0.001 0.000 0.353 44 H C -0.001 175.093 175.328 -0.391 0.000 1.109 44 H CA -0.233 55.467 56.048 -0.580 0.000 1.192 44 H CB 1.566 30.541 29.762 -1.312 0.000 1.555 44 H HN 0.358 nan 8.280 nan 0.000 0.518 45 D N 1.147 121.578 120.400 0.051 0.000 2.448 45 D HA -0.013 4.627 4.640 0.001 0.000 0.256 45 D C -0.390 176.294 176.300 0.639 0.000 1.108 45 D CA 0.161 54.371 54.000 0.349 0.000 0.848 45 D CB 0.966 41.885 40.800 0.198 0.000 1.281 45 D HN 0.456 nan 8.370 nan 0.000 0.509 46 Y N 0.331 120.881 120.300 0.417 0.000 2.333 46 Y HA 0.272 4.823 4.550 0.002 0.000 0.319 46 Y C 0.885 177.002 175.900 0.361 0.000 1.200 46 Y CA -0.494 57.815 58.100 0.349 0.000 1.084 46 Y CB 1.940 40.501 38.460 0.169 0.000 1.268 46 Y HN -0.210 nan 8.280 nan 0.000 0.422 47 S N 3.594 119.250 115.700 -0.075 0.000 2.380 47 S HA -0.223 4.248 4.470 0.001 0.000 0.229 47 S C 2.149 176.715 174.600 -0.057 0.000 1.043 47 S CA 2.205 60.384 58.200 -0.035 0.000 1.038 47 S CB -0.183 62.907 63.200 -0.184 0.000 0.872 47 S HN 0.805 nan 8.310 nan 0.000 0.456 48 R N 0.642 121.034 120.500 -0.181 0.000 2.159 48 R HA -0.092 4.248 4.340 0.001 0.000 0.237 48 R C 2.521 178.882 176.300 0.101 0.000 1.131 48 R CA 1.290 57.405 56.100 0.026 0.000 0.982 48 R CB -0.286 30.115 30.300 0.167 0.000 0.868 48 R HN 0.378 nan 8.270 nan 0.000 0.453 49 R N -0.081 120.518 120.500 0.164 0.000 2.075 49 R HA 0.028 4.369 4.340 0.001 0.000 0.220 49 R C 0.032 176.391 176.300 0.099 0.000 1.118 49 R CA 1.408 57.578 56.100 0.116 0.000 0.986 49 R CB 0.218 30.603 30.300 0.143 0.000 0.884 49 R HN 0.223 nan 8.270 nan 0.000 0.439 50 G N 0.760 109.645 108.800 0.142 0.000 2.753 50 G HA2 0.260 4.220 3.960 0.001 0.000 0.297 50 G HA3 0.260 4.220 3.960 0.001 0.000 0.297 50 G C -1.990 173.023 174.900 0.188 0.000 1.430 50 G CA -0.586 44.619 45.100 0.174 0.000 1.040 50 G HN 0.227 nan 8.290 nan 0.000 0.530 51 N N 2.288 121.032 118.700 0.074 0.000 2.260 51 N HA 0.430 5.170 4.740 0.001 0.000 0.293 51 N C -2.212 173.144 175.510 -0.257 0.000 1.058 51 N CA -1.806 51.192 53.050 -0.086 0.000 0.824 51 N CB 3.581 42.090 38.487 0.036 0.000 1.551 51 N HN 0.034 nan 8.380 nan 0.000 0.475 52 P HA -0.031 nan 4.420 nan 0.000 0.216 52 P C 1.007 178.199 177.300 -0.181 0.000 1.150 52 P CA 1.535 64.346 63.100 -0.481 0.000 0.837 52 P CB 0.308 31.475 31.700 -0.889 0.000 0.786 53 T N -0.934 113.592 114.554 -0.047 0.000 2.812 53 T HA -0.078 4.272 4.350 0.001 0.000 0.264 53 T C 1.924 176.660 174.700 0.060 0.000 1.042 53 T CA 0.940 63.100 62.100 0.100 0.000 1.140 53 T CB -0.416 68.575 68.868 0.204 0.000 0.870 53 T HN 0.079 nan 8.240 nan 0.000 0.445 54 R N 0.982 121.509 120.500 0.044 0.000 2.096 54 R HA -0.119 4.222 4.340 0.001 0.000 0.235 54 R C 1.839 178.163 176.300 0.040 0.000 1.127 54 R CA 1.569 57.696 56.100 0.045 0.000 0.968 54 R CB -0.198 30.133 30.300 0.051 0.000 0.861 54 R HN 0.217 nan 8.270 nan 0.000 0.440 55 D N -0.217 120.206 120.400 0.037 0.000 2.123 55 D HA -0.150 4.491 4.640 0.001 0.000 0.196 55 D C 1.886 178.206 176.300 0.033 0.000 0.992 55 D CA 1.328 55.356 54.000 0.046 0.000 0.833 55 D CB -0.192 40.650 40.800 0.070 0.000 0.954 55 D HN 0.079 nan 8.370 nan 0.000 0.455 56 V N 0.470 120.401 119.914 0.028 0.000 2.295 56 V HA -0.178 3.943 4.120 0.001 0.000 0.246 56 V C 2.510 178.613 176.094 0.014 0.000 1.049 56 V CA 1.191 63.506 62.300 0.025 0.000 1.024 56 V CB -0.419 31.427 31.823 0.038 0.000 0.648 56 V HN 0.088 nan 8.190 nan 0.000 0.447 57 V N -0.817 119.104 119.914 0.011 0.000 2.667 57 V HA -0.247 3.873 4.120 0.001 0.000 0.252 57 V C 2.377 178.473 176.094 0.004 0.000 1.065 57 V CA 1.914 64.211 62.300 -0.006 0.000 1.083 57 V CB -0.135 31.679 31.823 -0.016 0.000 0.692 57 V HN 0.625 nan 8.190 nan 0.000 0.468 58 Q N -0.633 119.178 119.800 0.019 0.000 2.079 58 Q HA -0.178 4.163 4.340 0.001 0.000 0.200 58 Q C 2.445 178.459 176.000 0.023 0.000 0.974 58 Q CA 1.705 57.524 55.803 0.028 0.000 0.840 58 Q CB -0.157 28.605 28.738 0.041 0.000 0.898 58 Q HN 0.565 nan 8.270 nan 0.000 0.430 59 R N -0.015 120.496 120.500 0.019 0.000 2.096 59 R HA -0.095 4.245 4.340 0.001 0.000 0.235 59 R C 2.234 178.538 176.300 0.008 0.000 1.127 59 R CA 1.092 57.201 56.100 0.015 0.000 0.968 59 R CB -0.291 30.018 30.300 0.014 0.000 0.861 59 R HN 0.194 nan 8.270 nan 0.000 0.440 60 A N 1.115 123.935 122.820 -0.000 0.000 1.898 60 A HA -0.111 4.210 4.320 0.001 0.000 0.216 60 A C 2.151 179.727 177.584 -0.014 0.000 1.181 60 A CA 1.086 53.117 52.037 -0.010 0.000 0.620 60 A CB -0.417 18.570 19.000 -0.022 0.000 0.819 60 A HN 0.161 nan 8.150 nan 0.000 0.442 61 L N -0.871 120.345 121.223 -0.013 0.000 2.072 61 L HA -0.131 4.209 4.340 0.001 0.000 0.205 61 L C 3.109 179.982 176.870 0.005 0.000 1.079 61 L CA 0.925 55.753 54.840 -0.019 0.000 0.752 61 L CB -0.570 41.479 42.059 -0.016 0.000 0.906 61 L HN 0.421 nan 8.230 nan 0.000 0.436 62 A N -0.180 122.652 122.820 0.020 0.000 1.865 62 A HA -0.275 4.046 4.320 0.001 0.000 0.217 62 A C 2.238 179.835 177.584 0.022 0.000 1.191 62 A CA 1.914 53.970 52.037 0.031 0.000 0.623 62 A CB -0.647 18.372 19.000 0.031 0.000 0.826 62 A HN 0.415 nan 8.150 nan 0.000 0.444 63 E N -0.909 119.299 120.200 0.013 0.000 2.097 63 E HA -0.222 4.128 4.350 0.001 0.000 0.196 63 E C 1.791 178.395 176.600 0.006 0.000 1.000 63 E CA 1.290 57.695 56.400 0.008 0.000 0.804 63 E CB -0.192 29.509 29.700 0.003 0.000 0.740 63 E HN 0.384 nan 8.360 nan 0.000 0.454 64 L N 0.952 122.175 121.223 0.000 0.000 2.265 64 L HA -0.143 4.198 4.340 0.001 0.000 0.215 64 L C 1.753 178.630 176.870 0.012 0.000 1.117 64 L CA 1.616 56.453 54.840 -0.005 0.000 0.782 64 L CB -0.202 41.841 42.059 -0.026 0.000 0.914 64 L HN 0.074 nan 8.230 nan 0.000 0.441 65 E N -1.357 118.860 120.200 0.029 0.000 2.526 65 E HA 0.227 4.578 4.350 0.001 0.000 0.208 65 E C 1.162 177.784 176.600 0.037 0.000 0.997 65 E CA 0.627 57.057 56.400 0.051 0.000 0.961 65 E CB 0.407 30.165 29.700 0.097 0.000 1.030 65 E HN 0.337 nan 8.360 nan 0.000 0.483 66 G N 1.616 110.431 108.800 0.025 0.000 2.176 66 G HA2 -0.252 3.708 3.960 0.001 0.000 0.252 66 G HA3 -0.252 3.708 3.960 0.001 0.000 0.252 66 G C 0.532 175.446 174.900 0.023 0.000 1.024 66 G CA 0.258 45.370 45.100 0.019 0.000 0.755 66 G HN 0.417 nan 8.290 nan 0.000 0.507 67 G N -1.931 106.887 108.800 0.030 0.000 2.488 67 G HA2 0.758 4.719 3.960 0.001 0.000 0.318 67 G HA3 0.758 4.719 3.960 0.001 0.000 0.318 67 G C 1.088 176.006 174.900 0.030 0.000 1.188 67 G CA 0.424 45.544 45.100 0.033 0.000 0.944 67 G HN 1.178 nan 8.290 nan 0.000 0.495 68 A N -0.336 122.503 122.820 0.032 0.000 1.929 68 A HA 0.510 4.830 4.320 0.001 0.000 0.216 68 A C 1.352 178.956 177.584 0.033 0.000 1.176 68 A CA 1.774 53.829 52.037 0.030 0.000 0.628 68 A CB -0.466 18.552 19.000 0.031 0.000 0.816 68 A HN 1.713 nan 8.150 nan 0.000 0.444 69 G N -3.328 105.498 108.800 0.043 0.000 2.608 69 G HA2 0.654 4.615 3.960 0.001 0.000 0.291 69 G HA3 0.654 4.615 3.960 0.001 0.000 0.291 69 G C -1.242 173.693 174.900 0.059 0.000 1.425 69 G CA 0.056 45.185 45.100 0.047 0.000 0.787 69 G HN 1.059 nan 8.290 nan 0.000 0.484 70 A N -0.945 121.911 122.820 0.060 0.000 2.498 70 A HA 0.840 5.160 4.320 0.001 0.000 0.298 70 A C -1.374 176.256 177.584 0.077 0.000 1.075 70 A CA -0.655 51.425 52.037 0.071 0.000 0.714 70 A CB 2.152 21.190 19.000 0.063 0.000 1.299 70 A HN 1.480 nan 8.150 nan 0.000 0.407 71 V N 2.033 122.001 119.914 0.090 0.000 2.409 71 V HA 0.348 4.468 4.120 0.001 0.000 0.290 71 V C -0.627 175.522 176.094 0.092 0.000 1.017 71 V CA -0.298 62.059 62.300 0.094 0.000 0.841 71 V CB 1.098 32.990 31.823 0.114 0.000 1.003 71 V HN 0.806 nan 8.190 nan 0.000 0.426 72 L N 6.342 127.612 121.223 0.079 0.000 2.319 72 L HA 0.638 4.978 4.340 0.001 0.000 0.280 72 L C 0.749 177.668 176.870 0.081 0.000 1.099 72 L CA 0.830 55.715 54.840 0.074 0.000 0.828 72 L CB 1.389 43.483 42.059 0.059 0.000 1.150 72 L HN 0.886 nan 8.230 nan 0.000 0.442 73 T N 0.428 115.034 114.554 0.087 0.000 2.938 73 T HA 0.308 4.658 4.350 0.001 0.000 0.285 73 T C 0.966 175.715 174.700 0.082 0.000 1.028 73 T CA -0.317 61.839 62.100 0.092 0.000 1.005 73 T CB 0.980 69.913 68.868 0.109 0.000 1.157 73 T HN 0.665 nan 8.240 nan 0.000 0.550 74 N N 0.174 118.923 118.700 0.082 0.000 2.457 74 N HA -0.010 4.731 4.740 0.001 0.000 0.180 74 N C 0.463 176.014 175.510 0.067 0.000 1.050 74 N CA 0.747 53.841 53.050 0.072 0.000 0.906 74 N CB -0.287 38.241 38.487 0.069 0.000 0.968 74 N HN 0.934 nan 8.380 nan 0.000 0.445 75 T N -6.154 108.444 114.554 0.072 0.000 2.821 75 T HA 0.534 4.885 4.350 0.001 0.000 0.306 75 T C 0.978 175.720 174.700 0.069 0.000 1.313 75 T CA -0.333 61.805 62.100 0.063 0.000 1.012 75 T CB 1.302 70.205 68.868 0.059 0.000 1.298 75 T HN -0.059 nan 8.240 nan 0.000 0.502 76 G N 0.618 109.448 108.800 0.049 0.000 2.422 76 G HA2 -0.098 3.862 3.960 0.001 0.000 0.218 76 G HA3 -0.098 3.862 3.960 0.001 0.000 0.218 76 G C 1.292 176.232 174.900 0.067 0.000 1.146 76 G CA 0.693 45.819 45.100 0.043 0.000 0.769 76 G HN 0.581 nan 8.290 nan 0.000 0.547 77 M N 2.043 121.688 119.600 0.075 0.000 2.159 77 M HA -0.071 4.409 4.480 0.001 0.000 0.263 77 M C 2.859 179.244 176.300 0.142 0.000 1.063 77 M CA 1.607 56.971 55.300 0.106 0.000 1.110 77 M CB -1.044 31.612 32.600 0.094 0.000 1.374 77 M HN 0.422 nan 8.290 nan 0.000 0.411 78 S N -0.336 115.444 115.700 0.132 0.000 2.489 78 S HA 0.108 4.579 4.470 0.001 0.000 0.228 78 S C 1.980 176.697 174.600 0.195 0.000 0.995 78 S CA 0.717 59.027 58.200 0.182 0.000 0.934 78 S CB -0.421 62.866 63.200 0.145 0.000 0.771 78 S HN 0.383 nan 8.310 nan 0.000 0.522 79 A N 1.854 124.767 122.820 0.154 0.000 1.930 79 A HA 0.255 4.575 4.320 0.001 0.000 0.215 79 A C 2.088 179.770 177.584 0.163 0.000 1.176 79 A CA 0.981 53.105 52.037 0.145 0.000 0.632 79 A CB -0.626 18.447 19.000 0.121 0.000 0.819 79 A HN 0.546 nan 8.150 nan 0.000 0.445 80 I N -1.346 119.334 120.570 0.182 0.000 2.286 80 I HA -0.204 3.967 4.170 0.001 0.000 0.245 80 I C 2.448 178.736 176.117 0.285 0.000 1.104 80 I CA 1.617 63.055 61.300 0.229 0.000 1.397 80 I CB -0.344 37.796 38.000 0.233 0.000 1.072 80 I HN 0.525 nan 8.210 nan 0.000 0.417 81 H N 0.803 119.982 119.070 0.181 0.000 2.389 81 H HA -0.175 4.382 4.556 0.001 0.000 0.299 81 H C 1.905 177.321 175.328 0.147 0.000 1.081 81 H CA 1.551 57.710 56.048 0.185 0.000 1.345 81 H CB -0.020 29.835 29.762 0.155 0.000 1.393 81 H HN 0.205 nan 8.280 nan 0.000 0.520 82 L N -0.211 121.081 121.223 0.115 0.000 2.017 82 L HA -0.108 4.232 4.340 0.001 0.000 0.208 82 L C 2.196 179.068 176.870 0.003 0.000 1.073 82 L CA 1.474 56.341 54.840 0.045 0.000 0.745 82 L CB -0.819 41.319 42.059 0.133 0.000 0.894 82 L HN 0.216 nan 8.230 nan 0.000 0.432 83 V N 0.008 119.972 119.914 0.082 0.000 2.343 83 V HA -0.296 3.824 4.120 0.001 0.000 0.247 83 V C 2.662 178.798 176.094 0.069 0.000 1.051 83 V CA 2.194 64.577 62.300 0.137 0.000 1.036 83 V CB -1.383 30.525 31.823 0.142 0.000 0.654 83 V HN 0.757 nan 8.190 nan 0.000 0.451 84 T N -2.884 111.661 114.554 -0.015 0.000 2.821 84 T HA -0.195 4.155 4.350 0.001 0.000 0.267 84 T C 1.809 176.381 174.700 -0.213 0.000 1.046 84 T CA 1.864 63.870 62.100 -0.156 0.000 1.139 84 T CB -0.676 68.115 68.868 -0.129 0.000 0.871 84 T HN 0.432 nan 8.240 nan 0.000 0.454 85 T N 1.618 116.015 114.554 -0.261 0.000 2.821 85 T HA 0.010 4.360 4.350 0.001 0.000 0.267 85 T C 2.095 176.438 174.700 -0.596 0.000 1.046 85 T CA 0.936 62.813 62.100 -0.372 0.000 1.139 85 T CB -0.408 68.208 68.868 -0.419 0.000 0.871 85 T HN 0.244 nan 8.240 nan 0.000 0.454 86 V N 0.080 119.631 119.914 -0.605 0.000 2.488 86 V HA 0.048 4.169 4.120 0.001 0.000 0.246 86 V C 1.632 177.185 176.094 -0.902 0.000 1.046 86 V CA 1.349 63.072 62.300 -0.962 0.000 1.053 86 V CB -0.479 30.850 31.823 -0.823 0.000 0.679 86 V HN 0.455 nan 8.190 nan 0.000 0.458 87 F N -0.493 119.271 119.950 -0.311 0.000 2.727 87 F HA 0.416 4.943 4.527 0.001 0.000 0.302 87 F C 0.492 176.143 175.800 -0.248 0.000 1.097 87 F CA 0.278 58.130 58.000 -0.246 0.000 1.330 87 F CB 0.288 39.164 39.000 -0.206 0.000 1.084 87 F HN 0.006 nan 8.300 nan 0.000 0.578 88 L N 0.918 122.037 121.223 -0.173 0.000 2.422 88 L HA 0.492 4.832 4.340 0.001 0.000 0.264 88 L C -0.642 176.173 176.870 -0.091 0.000 0.984 88 L CA -0.901 53.848 54.840 -0.152 0.000 0.819 88 L CB 2.423 44.300 42.059 -0.303 0.000 1.330 88 L HN -0.133 nan 8.230 nan 0.000 0.410 89 K N 0.986 121.368 120.400 -0.030 0.000 2.466 89 K HA 0.677 4.997 4.320 0.001 0.000 0.260 89 K C -3.031 173.597 176.600 0.047 0.000 1.011 89 K CA -2.113 54.177 56.287 0.006 0.000 0.871 89 K CB 1.941 34.424 32.500 -0.028 0.000 1.404 89 K HN 0.060 nan 8.250 nan 0.000 0.450 90 P HA -0.078 nan 4.420 nan 0.000 0.259 90 P C 0.542 177.859 177.300 0.028 0.000 1.163 90 P CA 2.123 65.247 63.100 0.040 0.000 0.760 90 P CB 0.181 31.896 31.700 0.024 0.000 0.762 91 G N 2.091 110.909 108.800 0.031 0.000 2.258 91 G HA2 -0.184 3.776 3.960 0.001 0.000 0.233 91 G HA3 -0.184 3.776 3.960 0.001 0.000 0.233 91 G C 0.000 174.905 174.900 0.008 0.000 1.006 91 G CA -0.257 44.852 45.100 0.015 0.000 0.620 91 G HN 0.507 nan 8.290 nan 0.000 0.511 92 D N 0.347 120.754 120.400 0.012 0.000 2.313 92 D HA 0.579 5.219 4.640 0.001 0.000 0.247 92 D C 0.279 176.563 176.300 -0.028 0.000 1.094 92 D CA -0.110 53.878 54.000 -0.020 0.000 0.925 92 D CB 1.953 42.729 40.800 -0.041 0.000 1.188 92 D HN 0.422 nan 8.370 nan 0.000 0.430 93 L N 1.595 122.774 121.223 -0.073 0.000 2.334 93 L HA 0.560 4.901 4.340 0.001 0.000 0.276 93 L C -1.568 175.189 176.870 -0.189 0.000 1.014 93 L CA -0.823 53.956 54.840 -0.102 0.000 0.815 93 L CB 1.599 43.607 42.059 -0.086 0.000 1.268 93 L HN 0.253 nan 8.230 nan 0.000 0.428 94 L N 5.236 126.301 121.223 -0.263 0.000 2.362 94 L HA 0.713 5.053 4.340 0.001 0.000 0.275 94 L C -1.403 175.254 176.870 -0.355 0.000 0.998 94 L CA -0.324 54.284 54.840 -0.388 0.000 0.820 94 L CB 1.987 43.660 42.059 -0.645 0.000 1.270 94 L HN 0.422 nan 8.230 nan 0.000 0.415 95 V N 5.291 125.028 119.914 -0.294 0.000 2.370 95 V HA 0.888 5.008 4.120 0.001 0.000 0.283 95 V C 0.286 176.248 176.094 -0.219 0.000 1.023 95 V CA 0.070 62.231 62.300 -0.232 0.000 0.857 95 V CB 0.951 32.689 31.823 -0.141 0.000 0.985 95 V HN 1.039 nan 8.190 nan 0.000 0.443 96 A N 7.502 130.195 122.820 -0.212 0.000 2.386 96 A HA 1.012 5.333 4.320 0.001 0.000 0.308 96 A C -2.970 174.735 177.584 0.202 0.000 1.128 96 A CA -2.107 49.918 52.037 -0.020 0.000 0.789 96 A CB 1.888 20.894 19.000 0.010 0.000 1.325 96 A HN 0.603 nan 8.150 nan 0.000 0.437 97 P HA 0.158 nan 4.420 nan 0.000 0.275 97 P C 0.264 177.846 177.300 0.469 0.000 1.227 97 P CA 0.050 63.353 63.100 0.338 0.000 0.781 97 P CB 0.321 32.156 31.700 0.225 0.000 0.906 98 H N 2.043 121.291 119.070 0.296 0.000 2.489 98 H HA -0.104 4.453 4.556 0.001 0.000 0.293 98 H C 0.247 175.669 175.328 0.156 0.000 1.066 98 H CA 1.513 57.727 56.048 0.278 0.000 1.305 98 H CB -0.640 29.226 29.762 0.173 0.000 1.386 98 H HN 0.358 nan 8.280 nan 0.000 0.551 99 D N 0.958 121.034 120.400 -0.540 0.000 2.538 99 D HA 0.057 4.697 4.640 0.001 0.000 0.231 99 D C 0.805 177.052 176.300 -0.088 0.000 1.229 99 D CA -0.332 53.424 54.000 -0.406 0.000 0.828 99 D CB -1.304 39.139 40.800 -0.594 0.000 1.035 99 D HN 0.480 nan 8.370 nan 0.000 0.495 100 C N -0.481 118.864 119.300 0.074 0.000 2.758 100 C HA 0.407 4.868 4.460 0.001 0.000 0.371 100 C C 1.085 176.168 174.990 0.155 0.000 1.342 100 C CA -1.371 57.751 59.018 0.174 0.000 2.257 100 C CB -0.580 27.345 27.740 0.308 0.000 2.621 100 C HN 0.363 nan 8.230 nan 0.000 0.730 101 Y N 1.684 122.024 120.300 0.066 0.000 2.904 101 Y HA 0.310 4.860 4.550 0.001 0.000 0.336 101 Y C 1.441 177.334 175.900 -0.013 0.000 1.263 101 Y CA 1.082 59.194 58.100 0.020 0.000 1.547 101 Y CB 0.286 38.764 38.460 0.029 0.000 1.272 101 Y HN 0.960 nan 8.280 nan 0.000 0.596 102 G N 3.998 112.327 108.800 -0.784 0.000 2.469 102 G HA2 -0.294 3.667 3.960 0.001 0.000 0.219 102 G HA3 -0.294 3.667 3.960 0.001 0.000 0.219 102 G C 1.580 176.137 174.900 -0.571 0.000 1.150 102 G CA 0.797 45.506 45.100 -0.652 0.000 0.763 102 G HN 0.993 nan 8.290 nan 0.000 0.561 103 G N 0.433 108.660 108.800 -0.955 0.000 2.402 103 G HA2 -0.109 3.851 3.960 0.001 0.000 0.216 103 G HA3 -0.109 3.851 3.960 0.001 0.000 0.216 103 G C 2.132 176.932 174.900 -0.166 0.000 1.162 103 G CA 1.385 46.298 45.100 -0.312 0.000 0.777 103 G HN 0.428 nan 8.290 nan 0.000 0.539 104 S N -0.254 115.392 115.700 -0.090 0.000 2.356 104 S HA -0.151 4.320 4.470 0.001 0.000 0.223 104 S C 1.974 176.200 174.600 -0.623 0.000 1.032 104 S CA 1.239 59.194 58.200 -0.408 0.000 1.005 104 S CB -0.460 62.684 63.200 -0.093 0.000 0.867 104 S HN 0.497 nan 8.310 nan 0.000 0.449 105 Y N 2.494 122.638 120.300 -0.260 0.000 2.145 105 Y HA -0.140 4.411 4.550 0.001 0.000 0.286 105 Y C 2.615 178.477 175.900 -0.064 0.000 1.145 105 Y CA 1.913 59.962 58.100 -0.084 0.000 1.148 105 Y CB -0.305 38.015 38.460 -0.233 0.000 0.981 105 Y HN 0.067 nan 8.280 nan 0.000 0.507 106 R N -0.121 120.417 120.500 0.064 0.000 2.081 106 R HA -0.189 4.152 4.340 0.001 0.000 0.235 106 R C 2.178 178.471 176.300 -0.012 0.000 1.131 106 R CA 1.684 57.809 56.100 0.041 0.000 0.960 106 R CB -0.623 29.667 30.300 -0.017 0.000 0.856 106 R HN 0.477 nan 8.270 nan 0.000 0.436 107 L N 0.552 121.717 121.223 -0.096 0.000 1.976 107 L HA -0.107 4.233 4.340 0.001 0.000 0.209 107 L C 1.996 178.967 176.870 0.168 0.000 1.071 107 L CA 1.829 56.656 54.840 -0.022 0.000 0.746 107 L CB -0.737 41.262 42.059 -0.099 0.000 0.890 107 L HN 0.211 nan 8.230 nan 0.000 0.432 108 F N -0.253 119.813 119.950 0.193 0.000 2.126 108 F HA -0.288 4.240 4.527 0.001 0.000 0.299 108 F C 2.409 178.292 175.800 0.138 0.000 1.096 108 F CA 1.011 59.163 58.000 0.254 0.000 1.255 108 F CB -0.582 38.530 39.000 0.186 0.000 0.997 108 F HN 0.293 nan 8.300 nan 0.000 0.479 109 D N 0.578 121.124 120.400 0.244 0.000 2.084 109 D HA -0.189 4.451 4.640 0.001 0.000 0.194 109 D C 2.258 178.603 176.300 0.075 0.000 0.990 109 D CA 1.971 56.047 54.000 0.128 0.000 0.826 109 D CB -0.206 40.602 40.800 0.013 0.000 0.971 109 D HN 0.170 nan 8.370 nan 0.000 0.453 110 S N -0.328 115.405 115.700 0.056 0.000 2.383 110 S HA -0.163 4.307 4.470 0.001 0.000 0.229 110 S C 2.228 176.813 174.600 -0.025 0.000 1.030 110 S CA 1.006 59.218 58.200 0.020 0.000 1.002 110 S CB -0.755 62.457 63.200 0.019 0.000 0.829 110 S HN 0.381 nan 8.310 nan 0.000 0.467 111 L N 0.904 122.092 121.223 -0.059 0.000 2.209 111 L HA 0.201 4.542 4.340 0.001 0.000 0.207 111 L C 3.109 179.761 176.870 -0.364 0.000 1.094 111 L CA 0.781 55.492 54.840 -0.215 0.000 0.790 111 L CB -0.694 41.191 42.059 -0.288 0.000 0.932 111 L HN 0.456 nan 8.230 nan 0.000 0.447 112 A N 0.312 122.951 122.820 -0.302 0.000 1.969 112 A HA -0.182 4.138 4.320 0.001 0.000 0.218 112 A C 2.252 179.778 177.584 -0.098 0.000 1.169 112 A CA 1.348 53.255 52.037 -0.217 0.000 0.635 112 A CB -0.252 18.737 19.000 -0.018 0.000 0.810 112 A HN 0.276 nan 8.150 nan 0.000 0.445 113 K N -0.583 119.784 120.400 -0.054 0.000 2.283 113 K HA -0.049 4.271 4.320 0.001 0.000 0.202 113 K C 1.821 178.399 176.600 -0.035 0.000 1.048 113 K CA 1.083 57.357 56.287 -0.021 0.000 0.948 113 K CB -0.069 32.431 32.500 0.002 0.000 0.742 113 K HN 0.404 nan 8.250 nan 0.000 0.458 114 R N -0.797 119.663 120.500 -0.066 0.000 2.300 114 R HA 0.068 4.408 4.340 0.001 0.000 0.199 114 R C 0.924 177.187 176.300 -0.062 0.000 0.920 114 R CA 0.565 56.631 56.100 -0.056 0.000 1.046 114 R CB 0.616 30.881 30.300 -0.058 0.000 0.984 114 R HN 0.323 nan 8.270 nan 0.000 0.493 115 G N 0.156 108.906 108.800 -0.083 0.000 2.157 115 G HA2 -0.296 3.664 3.960 0.001 0.000 0.239 115 G HA3 -0.296 3.664 3.960 0.001 0.000 0.239 115 G C 0.967 175.817 174.900 -0.083 0.000 0.982 115 G CA 0.148 45.210 45.100 -0.063 0.000 0.650 115 G HN 0.390 nan 8.290 nan 0.000 0.527 116 C N -0.615 118.582 119.300 -0.172 0.000 2.422 116 C HA 0.424 4.884 4.460 0.001 0.000 0.279 116 C C 1.192 176.141 174.990 -0.068 0.000 1.305 116 C CA 1.479 60.393 59.018 -0.174 0.000 1.757 116 C CB -1.682 25.869 27.740 -0.315 0.000 1.962 116 C HN 0.984 nan 8.230 nan 0.000 0.499 117 Y N -3.163 117.128 120.300 -0.016 0.000 2.818 117 Y HA 0.598 5.148 4.550 0.001 0.000 0.341 117 Y C -0.716 175.151 175.900 -0.054 0.000 1.283 117 Y CA -1.714 56.358 58.100 -0.046 0.000 1.075 117 Y CB 0.275 38.691 38.460 -0.073 0.000 1.370 117 Y HN -0.240 nan 8.280 nan 0.000 0.448 118 R N 0.948 121.577 120.500 0.216 0.000 2.532 118 R HA 0.766 5.107 4.340 0.001 0.000 0.295 118 R C -1.618 174.709 176.300 0.045 0.000 0.968 118 R CA -1.204 54.949 56.100 0.089 0.000 0.916 118 R CB 2.516 32.826 30.300 0.017 0.000 1.124 118 R HN 0.605 nan 8.270 nan 0.000 0.463 119 V N 4.615 124.511 119.914 -0.031 0.000 2.656 119 V HA 0.531 4.652 4.120 0.001 0.000 0.307 119 V C -1.399 174.527 176.094 -0.280 0.000 1.051 119 V CA -0.758 61.401 62.300 -0.235 0.000 0.893 119 V CB 1.781 33.405 31.823 -0.331 0.000 0.999 119 V HN 0.590 nan 8.190 nan 0.000 0.426 120 L N 6.661 127.669 121.223 -0.358 0.000 2.372 120 L HA 0.567 4.907 4.340 0.001 0.000 0.274 120 L C -1.256 175.442 176.870 -0.286 0.000 0.988 120 L CA -0.324 54.390 54.840 -0.209 0.000 0.833 120 L CB 1.833 43.827 42.059 -0.108 0.000 1.236 120 L HN 0.568 nan 8.230 nan 0.000 0.410 121 F N 3.361 123.360 119.950 0.081 0.000 2.411 121 F HA 0.512 5.040 4.527 0.001 0.000 0.355 121 F C 0.222 176.104 175.800 0.138 0.000 1.117 121 F CA -0.497 57.592 58.000 0.149 0.000 1.139 121 F CB 1.513 40.664 39.000 0.252 0.000 1.120 121 F HN 0.035 nan 8.300 nan 0.000 0.493 122 V N 1.945 122.023 119.914 0.273 0.000 2.962 122 V HA 0.236 4.357 4.120 0.001 0.000 0.313 122 V C -0.778 175.379 176.094 0.105 0.000 1.099 122 V CA -1.032 61.352 62.300 0.140 0.000 0.971 122 V CB 2.264 34.120 31.823 0.055 0.000 1.028 122 V HN 0.533 nan 8.190 nan 0.000 0.430 123 D N 2.188 122.479 120.400 -0.181 0.000 2.402 123 D HA 0.148 4.789 4.640 0.001 0.000 0.235 123 D C 1.064 177.302 176.300 -0.104 0.000 1.226 123 D CA 0.034 53.737 54.000 -0.495 0.000 0.918 123 D CB 1.093 41.488 40.800 -0.676 0.000 1.043 123 D HN 0.578 nan 8.370 nan 0.000 0.506 124 Q N 1.992 121.822 119.800 0.051 0.000 2.508 124 Q HA -0.042 4.298 4.340 0.001 0.000 0.214 124 Q C 1.560 177.577 176.000 0.027 0.000 0.979 124 Q CA 0.795 56.626 55.803 0.046 0.000 0.911 124 Q CB 0.264 29.047 28.738 0.075 0.000 0.969 124 Q HN 0.521 nan 8.270 nan 0.000 0.504 125 G N 0.797 109.609 108.800 0.021 0.000 2.744 125 G HA2 -0.122 3.838 3.960 0.001 0.000 0.211 125 G HA3 -0.122 3.838 3.960 0.001 0.000 0.211 125 G C 0.185 175.081 174.900 -0.006 0.000 1.146 125 G CA -0.152 44.959 45.100 0.018 0.000 0.787 125 G HN 0.154 nan 8.290 nan 0.000 0.534 126 D N 0.777 121.157 120.400 -0.033 0.000 2.422 126 D HA 0.144 4.785 4.640 0.001 0.000 0.227 126 D C 1.409 177.696 176.300 -0.022 0.000 1.190 126 D CA -0.462 53.517 54.000 -0.035 0.000 0.905 126 D CB 1.129 41.889 40.800 -0.066 0.000 1.034 126 D HN 0.110 nan 8.370 nan 0.000 0.507 127 E N 3.479 123.673 120.200 -0.010 0.000 2.114 127 E HA -0.310 4.040 4.350 0.001 0.000 0.199 127 E C 1.785 178.380 176.600 -0.008 0.000 1.008 127 E CA 2.009 58.406 56.400 -0.005 0.000 0.810 127 E CB -0.103 29.597 29.700 0.000 0.000 0.739 127 E HN 0.726 nan 8.360 nan 0.000 0.456 128 Q N 0.022 119.816 119.800 -0.010 0.000 2.020 128 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 128 Q C 2.282 178.274 176.000 -0.013 0.000 0.982 128 Q CA 1.791 57.588 55.803 -0.010 0.000 0.838 128 Q CB -0.660 28.072 28.738 -0.009 0.000 0.899 128 Q HN 0.251 nan 8.270 nan 0.000 0.423 129 A N 1.614 124.423 122.820 -0.018 0.000 1.917 129 A HA -0.197 4.123 4.320 0.001 0.000 0.219 129 A C 2.192 179.766 177.584 -0.017 0.000 1.182 129 A CA 1.728 53.753 52.037 -0.020 0.000 0.633 129 A CB -0.858 18.121 19.000 -0.034 0.000 0.819 129 A HN 0.463 nan 8.150 nan 0.000 0.448 130 L N -0.739 120.473 121.223 -0.017 0.000 2.017 130 L HA -0.107 4.233 4.340 0.001 0.000 0.208 130 L C 2.346 179.205 176.870 -0.019 0.000 1.073 130 L CA 2.309 57.140 54.840 -0.015 0.000 0.745 130 L CB -0.675 41.379 42.059 -0.010 0.000 0.894 130 L HN 0.276 nan 8.230 nan 0.000 0.432 131 R N -0.047 120.443 120.500 -0.017 0.000 2.105 131 R HA -0.062 4.278 4.340 0.001 0.000 0.239 131 R C 2.274 178.561 176.300 -0.022 0.000 1.135 131 R CA 1.525 57.613 56.100 -0.020 0.000 0.967 131 R CB -1.015 29.277 30.300 -0.014 0.000 0.861 131 R HN 0.596 nan 8.270 nan 0.000 0.442 132 A N 0.069 122.878 122.820 -0.018 0.000 1.877 132 A HA -0.110 4.210 4.320 0.001 0.000 0.216 132 A C 2.319 179.890 177.584 -0.022 0.000 1.186 132 A CA 1.875 53.902 52.037 -0.017 0.000 0.620 132 A CB -1.077 17.916 19.000 -0.011 0.000 0.822 132 A HN 0.392 nan 8.150 nan 0.000 0.443 133 A N -0.166 122.640 122.820 -0.023 0.000 1.883 133 A HA -0.085 4.236 4.320 0.001 0.000 0.217 133 A C 2.138 179.695 177.584 -0.044 0.000 1.186 133 A CA 1.577 53.595 52.037 -0.032 0.000 0.624 133 A CB -0.729 18.252 19.000 -0.032 0.000 0.822 133 A HN 0.487 nan 8.150 nan 0.000 0.444 134 L N -0.788 120.408 121.223 -0.045 0.000 2.191 134 L HA -0.193 4.148 4.340 0.001 0.000 0.212 134 L C 2.882 179.722 176.870 -0.050 0.000 1.103 134 L CA 0.838 55.645 54.840 -0.054 0.000 0.769 134 L CB -0.552 41.475 42.059 -0.054 0.000 0.908 134 L HN 0.465 nan 8.230 nan 0.000 0.438 135 A N -0.608 122.188 122.820 -0.039 0.000 2.121 135 A HA -0.117 4.204 4.320 0.001 0.000 0.218 135 A C 1.961 179.524 177.584 -0.034 0.000 1.154 135 A CA 0.947 52.963 52.037 -0.034 0.000 0.679 135 A CB -0.189 18.795 19.000 -0.026 0.000 0.795 135 A HN 0.281 nan 8.150 nan 0.000 0.458 136 E N -0.369 119.808 120.200 -0.038 0.000 2.511 136 E HA 0.012 4.362 4.350 0.001 0.000 0.196 136 E C -0.247 176.325 176.600 -0.045 0.000 1.066 136 E CA 0.234 56.611 56.400 -0.039 0.000 0.871 136 E CB -0.166 29.509 29.700 -0.042 0.000 0.863 136 E HN 0.477 nan 8.360 nan 0.000 0.520 137 K N 0.682 121.051 120.400 -0.051 0.000 3.619 137 K HA -0.127 4.193 4.320 0.001 0.000 0.275 137 K C -2.580 173.981 176.600 -0.066 0.000 0.993 137 K CA 0.363 56.617 56.287 -0.056 0.000 0.787 137 K CB -1.118 31.355 32.500 -0.045 0.000 1.431 137 K HN 0.217 nan 8.250 nan 0.000 0.451 138 P HA 0.048 nan 4.420 nan 0.000 0.272 138 P C 0.129 177.366 177.300 -0.105 0.000 1.230 138 P CA -0.289 62.748 63.100 -0.104 0.000 0.788 138 P CB 0.906 32.529 31.700 -0.129 0.000 0.949 139 K N 0.133 120.466 120.400 -0.112 0.000 2.314 139 K HA 0.173 4.493 4.320 0.001 0.000 0.198 139 K C 0.534 177.054 176.600 -0.133 0.000 1.045 139 K CA 0.391 56.623 56.287 -0.091 0.000 0.988 139 K CB -0.323 32.141 32.500 -0.059 0.000 0.783 139 K HN 0.358 nan 8.250 nan 0.000 0.484 140 L N -0.354 120.757 121.223 -0.186 0.000 2.434 140 L HA 0.408 4.748 4.340 0.001 0.000 0.260 140 L C -1.658 175.070 176.870 -0.237 0.000 0.983 140 L CA -0.808 53.888 54.840 -0.241 0.000 0.820 140 L CB 2.475 44.373 42.059 -0.267 0.000 1.361 140 L HN -0.287 nan 8.230 nan 0.000 0.410 141 V N 4.581 124.366 119.914 -0.215 0.000 2.525 141 V HA 0.516 4.636 4.120 0.001 0.000 0.299 141 V C -0.827 175.181 176.094 -0.144 0.000 1.034 141 V CA -0.562 61.636 62.300 -0.170 0.000 0.863 141 V CB 1.684 33.431 31.823 -0.126 0.000 0.999 141 V HN 0.673 nan 8.190 nan 0.000 0.423 142 L N 6.614 127.767 121.223 -0.116 0.000 2.307 142 L HA 0.816 5.156 4.340 0.001 0.000 0.284 142 L C -0.617 176.260 176.870 0.013 0.000 1.023 142 L CA 0.137 54.952 54.840 -0.042 0.000 0.810 142 L CB 1.709 43.778 42.059 0.017 0.000 1.231 142 L HN 0.450 nan 8.230 nan 0.000 0.423 143 V N 4.547 124.470 119.914 0.014 0.000 2.555 143 V HA 0.556 4.677 4.120 0.001 0.000 0.302 143 V C -0.573 175.543 176.094 0.036 0.000 1.038 143 V CA -0.639 61.677 62.300 0.027 0.000 0.887 143 V CB 1.716 33.539 31.823 0.001 0.000 0.991 143 V HN 0.822 nan 8.190 nan 0.000 0.434 144 E N 2.488 122.717 120.200 0.048 0.000 2.409 144 E HA 0.526 4.876 4.350 0.001 0.000 0.259 144 E C -1.418 175.178 176.600 -0.006 0.000 0.932 144 E CA -0.072 56.352 56.400 0.039 0.000 0.809 144 E CB 1.559 31.315 29.700 0.093 0.000 1.341 144 E HN 0.680 nan 8.360 nan 0.000 0.405 145 S N 4.575 120.247 115.700 -0.047 0.000 2.575 145 S HA 0.614 5.085 4.470 0.001 0.000 0.278 145 S C -2.810 171.678 174.600 -0.188 0.000 1.139 145 S CA -1.408 56.721 58.200 -0.119 0.000 0.954 145 S CB 1.490 64.646 63.200 -0.074 0.000 1.054 145 S HN 0.279 nan 8.310 nan 0.000 0.483 146 P HA 0.241 nan 4.420 nan 0.000 0.272 146 P C -0.570 176.392 177.300 -0.564 0.000 1.230 146 P CA -0.337 62.400 63.100 -0.605 0.000 0.788 146 P CB 0.585 31.659 31.700 -1.043 0.000 0.949 147 S N 1.131 116.637 115.700 -0.323 0.000 2.693 147 S HA 0.374 4.844 4.470 0.001 0.000 0.276 147 S C -0.168 174.404 174.600 -0.048 0.000 1.192 147 S CA -0.595 57.528 58.200 -0.129 0.000 0.994 147 S CB 0.547 63.698 63.200 -0.082 0.000 1.012 147 S HN 0.413 nan 8.310 nan 0.000 0.550 148 N N 0.695 119.456 118.700 0.101 0.000 2.269 148 N HA 0.468 5.209 4.740 0.001 0.000 0.304 148 N C -2.429 173.158 175.510 0.128 0.000 1.072 148 N CA -1.833 51.338 53.050 0.201 0.000 0.802 148 N CB 2.265 40.940 38.487 0.313 0.000 1.348 148 N HN 0.511 nan 8.380 nan 0.000 0.484 149 P HA 0.260 nan 4.420 nan 0.000 0.272 149 P C 0.701 177.961 177.300 -0.067 0.000 1.408 149 P CA 0.134 63.271 63.100 0.062 0.000 0.996 149 P CB 0.505 32.225 31.700 0.034 0.000 1.481 150 L N -0.884 120.230 121.223 -0.181 0.000 2.592 150 L HA 0.155 4.496 4.340 0.001 0.000 0.227 150 L C 0.388 177.170 176.870 -0.147 0.000 1.127 150 L CA -0.199 54.411 54.840 -0.384 0.000 0.884 150 L CB -0.661 41.127 42.059 -0.452 0.000 1.065 150 L HN -0.165 nan 8.230 nan 0.000 0.457 151 L N 0.256 121.451 121.223 -0.048 0.000 3.839 151 L HA -0.256 4.085 4.340 0.001 0.000 0.416 151 L C 0.703 177.514 176.870 -0.100 0.000 1.195 151 L CA 0.933 55.724 54.840 -0.081 0.000 0.946 151 L CB -1.878 40.229 42.059 0.081 0.000 1.891 151 L HN 0.356 nan 8.230 nan 0.000 0.963 152 R N -0.996 119.454 120.500 -0.083 0.000 2.643 152 R HA 0.567 4.907 4.340 0.001 0.000 0.270 152 R C -0.025 176.237 176.300 -0.064 0.000 1.061 152 R CA -0.621 55.459 56.100 -0.034 0.000 1.107 152 R CB 0.926 31.223 30.300 -0.004 0.000 0.999 152 R HN 0.022 nan 8.270 nan 0.000 0.460 153 V N 2.969 122.867 119.914 -0.026 0.000 2.628 153 V HA 0.438 4.558 4.120 0.001 0.000 0.306 153 V C 0.017 176.108 176.094 -0.004 0.000 1.045 153 V CA -0.740 61.538 62.300 -0.038 0.000 0.905 153 V CB 1.921 33.725 31.823 -0.032 0.000 0.997 153 V HN 0.679 nan 8.190 nan 0.000 0.436 154 V N -0.028 119.881 119.914 -0.008 0.000 3.074 154 V HA 0.647 4.768 4.120 0.001 0.000 0.314 154 V C -0.454 175.639 176.094 -0.002 0.000 1.117 154 V CA -0.869 61.436 62.300 0.009 0.000 1.014 154 V CB 2.135 33.975 31.823 0.028 0.000 1.057 154 V HN 0.741 nan 8.190 nan 0.000 0.438 155 D N 1.248 121.650 120.400 0.003 0.000 2.359 155 D HA 0.303 4.944 4.640 0.001 0.000 0.250 155 D C 1.107 177.407 176.300 -0.001 0.000 1.264 155 D CA 0.276 54.275 54.000 -0.002 0.000 0.911 155 D CB 0.877 41.678 40.800 0.002 0.000 1.056 155 D HN 0.602 nan 8.370 nan 0.000 0.499 156 I N 2.822 123.387 120.570 -0.009 0.000 2.202 156 I HA -0.269 3.902 4.170 0.001 0.000 0.242 156 I C 2.434 178.549 176.117 -0.003 0.000 1.091 156 I CA 0.885 62.179 61.300 -0.009 0.000 1.368 156 I CB -0.057 37.932 38.000 -0.018 0.000 1.058 156 I HN 0.400 nan 8.210 nan 0.000 0.410 157 A N 1.066 123.883 122.820 -0.005 0.000 1.883 157 A HA -0.299 4.021 4.320 0.001 0.000 0.217 157 A C 2.353 179.953 177.584 0.026 0.000 1.186 157 A CA 2.332 54.369 52.037 0.001 0.000 0.624 157 A CB -0.609 18.381 19.000 -0.017 0.000 0.822 157 A HN 0.415 nan 8.150 nan 0.000 0.444 158 K N -0.176 120.238 120.400 0.023 0.000 1.985 158 K HA -0.096 4.225 4.320 0.001 0.000 0.210 158 K C 1.813 178.455 176.600 0.069 0.000 1.047 158 K CA 1.819 58.138 56.287 0.053 0.000 0.932 158 K CB -0.470 32.048 32.500 0.030 0.000 0.716 158 K HN 0.411 nan 8.250 nan 0.000 0.439 159 I N 1.169 121.758 120.570 0.031 0.000 2.236 159 I HA -0.409 3.762 4.170 0.001 0.000 0.249 159 I C 2.433 178.551 176.117 0.002 0.000 1.102 159 I CA 1.194 62.502 61.300 0.012 0.000 1.365 159 I CB -0.382 37.620 38.000 0.003 0.000 1.051 159 I HN 0.424 nan 8.210 nan 0.000 0.420 160 C N -0.572 118.735 119.300 0.012 0.000 2.450 160 C HA -0.146 4.315 4.460 0.001 0.000 0.279 160 C C 2.797 177.798 174.990 0.017 0.000 1.335 160 C CA 0.877 59.893 59.018 -0.003 0.000 1.749 160 C CB -1.232 26.507 27.740 -0.002 0.000 1.963 160 C HN 0.557 nan 8.230 nan 0.000 0.501 161 H N 0.877 119.926 119.070 -0.035 0.000 2.299 161 H HA -0.040 4.516 4.556 0.001 0.000 0.302 161 H C 1.997 177.305 175.328 -0.033 0.000 1.078 161 H CA 1.646 57.675 56.048 -0.032 0.000 1.323 161 H CB -0.427 29.320 29.762 -0.025 0.000 1.381 161 H HN 0.335 nan 8.280 nan 0.000 0.498 162 L N -0.162 121.002 121.223 -0.099 0.000 2.012 162 L HA -0.217 4.124 4.340 0.001 0.000 0.210 162 L C 2.873 179.653 176.870 -0.151 0.000 1.073 162 L CA 1.211 55.963 54.840 -0.145 0.000 0.748 162 L CB -0.941 41.091 42.059 -0.046 0.000 0.891 162 L HN 0.458 nan 8.230 nan 0.000 0.431 163 A N 0.152 122.908 122.820 -0.106 0.000 1.873 163 A HA -0.297 4.024 4.320 0.001 0.000 0.218 163 A C 2.430 179.939 177.584 -0.125 0.000 1.193 163 A CA 2.178 54.151 52.037 -0.107 0.000 0.629 163 A CB -0.726 18.217 19.000 -0.095 0.000 0.826 163 A HN 0.361 nan 8.150 nan 0.000 0.447 164 R N -0.290 120.131 120.500 -0.133 0.000 2.105 164 R HA -0.181 4.160 4.340 0.001 0.000 0.239 164 R C 2.101 178.314 176.300 -0.145 0.000 1.135 164 R CA 1.789 57.814 56.100 -0.126 0.000 0.967 164 R CB -0.272 29.968 30.300 -0.101 0.000 0.861 164 R HN 0.739 nan 8.270 nan 0.000 0.442 165 E N -0.479 119.593 120.200 -0.214 0.000 2.031 165 E HA -0.168 4.183 4.350 0.001 0.000 0.193 165 E C 1.713 178.240 176.600 -0.122 0.000 0.994 165 E CA 1.609 57.893 56.400 -0.194 0.000 0.800 165 E CB 0.045 29.590 29.700 -0.258 0.000 0.752 165 E HN 0.157 nan 8.360 nan 0.000 0.447 166 V N 0.050 119.896 119.914 -0.114 0.000 3.444 166 V HA -0.046 4.074 4.120 0.001 0.000 0.271 166 V C 1.438 177.486 176.094 -0.077 0.000 1.188 166 V CA 1.152 63.401 62.300 -0.085 0.000 1.168 166 V CB -0.512 31.263 31.823 -0.081 0.000 0.810 166 V HN 0.604 nan 8.190 nan 0.000 0.500 167 G N -0.190 108.560 108.800 -0.083 0.000 2.157 167 G HA2 -0.155 3.806 3.960 0.001 0.000 0.248 167 G HA3 -0.155 3.806 3.960 0.001 0.000 0.248 167 G C 0.239 175.091 174.900 -0.079 0.000 0.979 167 G CA 0.152 45.209 45.100 -0.071 0.000 0.650 167 G HN 1.047 nan 8.290 nan 0.000 0.529 168 A N -0.342 122.419 122.820 -0.098 0.000 2.340 168 A HA 0.754 5.074 4.320 0.001 0.000 0.268 168 A C 0.569 178.061 177.584 -0.153 0.000 1.100 168 A CA 0.008 51.972 52.037 -0.121 0.000 0.803 168 A CB 1.269 20.194 19.000 -0.125 0.000 1.043 168 A HN 1.096 nan 8.150 nan 0.000 0.488 169 V N 2.478 122.262 119.914 -0.216 0.000 2.530 169 V HA 0.388 4.509 4.120 0.001 0.000 0.282 169 V C 0.757 176.669 176.094 -0.303 0.000 1.048 169 V CA 0.293 62.399 62.300 -0.323 0.000 0.997 169 V CB 1.267 32.706 31.823 -0.640 0.000 0.987 169 V HN 1.037 nan 8.190 nan 0.000 0.477 170 S N 4.852 120.407 115.700 -0.242 0.000 2.451 170 S HA 0.741 5.212 4.470 0.001 0.000 0.301 170 S C -0.800 173.692 174.600 -0.180 0.000 1.116 170 S CA -0.684 57.406 58.200 -0.183 0.000 1.093 170 S CB 1.733 64.862 63.200 -0.117 0.000 1.017 170 S HN 0.753 nan 8.310 nan 0.000 0.482 171 V N 3.909 123.733 119.914 -0.150 0.000 2.577 171 V HA 0.697 4.818 4.120 0.001 0.000 0.303 171 V C -1.245 174.811 176.094 -0.063 0.000 1.042 171 V CA -0.558 61.676 62.300 -0.110 0.000 0.872 171 V CB 1.785 33.542 31.823 -0.110 0.000 0.998 171 V HN 0.917 nan 8.190 nan 0.000 0.423 172 V N 5.634 125.515 119.914 -0.054 0.000 2.417 172 V HA 0.443 4.564 4.120 0.001 0.000 0.291 172 V C -0.341 175.714 176.094 -0.066 0.000 1.024 172 V CA -0.554 61.718 62.300 -0.045 0.000 0.861 172 V CB 1.785 33.579 31.823 -0.048 0.000 0.985 172 V HN 0.948 nan 8.190 nan 0.000 0.436 173 D N 4.012 124.390 120.400 -0.036 0.000 2.393 173 D HA 0.060 4.701 4.640 0.001 0.000 0.232 173 D C 0.657 176.904 176.300 -0.088 0.000 1.192 173 D CA 0.343 54.309 54.000 -0.058 0.000 0.882 173 D CB 0.344 41.156 40.800 0.020 0.000 1.038 173 D HN 0.635 nan 8.370 nan 0.000 0.499 174 N N 2.485 121.036 118.700 -0.247 0.000 2.276 174 N HA -0.025 4.716 4.740 0.001 0.000 0.212 174 N C 0.737 176.218 175.510 -0.049 0.000 1.127 174 N CA -0.129 52.795 53.050 -0.210 0.000 0.834 174 N CB 0.483 38.771 38.487 -0.332 0.000 1.014 174 N HN 0.263 nan 8.380 nan 0.000 0.491 175 T N 0.356 114.926 114.554 0.026 0.000 2.635 175 T HA -0.203 4.147 4.350 0.001 0.000 0.267 175 T C 1.311 176.226 174.700 0.358 0.000 1.040 175 T CA 1.189 63.429 62.100 0.233 0.000 1.156 175 T CB -0.482 68.449 68.868 0.104 0.000 0.863 175 T HN 0.355 nan 8.240 nan 0.000 0.430 176 F N 0.809 120.852 119.950 0.156 0.000 2.147 176 F HA -0.129 4.398 4.527 0.001 0.000 0.301 176 F C 1.785 177.697 175.800 0.185 0.000 1.084 176 F CA 1.299 59.426 58.000 0.211 0.000 1.268 176 F CB -0.046 39.027 39.000 0.123 0.000 1.009 176 F HN 0.097 nan 8.300 nan 0.000 0.486 177 L N -1.102 120.354 121.223 0.389 0.000 2.575 177 L HA 0.164 4.504 4.340 0.001 0.000 0.228 177 L C 0.758 177.646 176.870 0.029 0.000 1.075 177 L CA 0.430 55.368 54.840 0.164 0.000 0.867 177 L CB -0.199 41.953 42.059 0.155 0.000 1.097 177 L HN 0.262 nan 8.230 nan 0.000 0.485 178 S N -0.898 114.910 115.700 0.180 0.000 3.663 178 S HA -0.104 4.366 4.470 0.001 0.000 0.779 178 S C -2.234 172.452 174.600 0.144 0.000 1.254 178 S CA -0.185 58.119 58.200 0.173 0.000 1.164 178 S CB -1.589 61.610 63.200 -0.002 0.000 0.532 178 S HN 0.028 nan 8.310 nan 0.000 0.505 179 P HA 0.119 nan 4.420 nan 0.000 0.225 179 P C 1.562 178.871 177.300 0.016 0.000 1.148 179 P CA 1.821 64.962 63.100 0.067 0.000 0.779 179 P CB -0.375 31.330 31.700 0.008 0.000 0.780 180 A N -0.856 121.956 122.820 -0.013 0.000 2.014 180 A HA -0.039 4.282 4.320 0.001 0.000 0.218 180 A C 1.898 179.460 177.584 -0.037 0.000 1.163 180 A CA 1.176 53.194 52.037 -0.031 0.000 0.652 180 A CB -1.063 17.907 19.000 -0.050 0.000 0.808 180 A HN 0.182 nan 8.150 nan 0.000 0.449 181 L N -2.142 119.060 121.223 -0.036 0.000 2.731 181 L HA 0.293 4.633 4.340 0.001 0.000 0.240 181 L C 0.517 177.367 176.870 -0.033 0.000 1.120 181 L CA 0.061 54.874 54.840 -0.044 0.000 0.913 181 L CB 0.434 42.460 42.059 -0.054 0.000 1.213 181 L HN 0.509 nan 8.230 nan 0.000 0.515 182 Q N 0.576 120.374 119.800 -0.003 0.000 2.503 182 Q HA 0.269 4.610 4.340 0.001 0.000 0.268 182 Q C -1.632 174.381 176.000 0.022 0.000 0.982 182 Q CA -0.422 55.380 55.803 -0.002 0.000 0.907 182 Q CB 1.901 30.640 28.738 0.002 0.000 1.467 182 Q HN 0.159 nan 8.270 nan 0.000 0.394 183 N N 4.927 123.632 118.700 0.008 0.000 2.762 183 N HA 0.250 4.990 4.740 0.001 0.000 0.252 183 N C -2.353 173.162 175.510 0.007 0.000 1.269 183 N CA -1.337 51.724 53.050 0.020 0.000 0.799 183 N CB 1.579 40.074 38.487 0.014 0.000 1.173 183 N HN 0.334 nan 8.380 nan 0.000 0.516 184 P HA -0.218 nan 4.420 nan 0.000 0.217 184 P C 1.116 178.412 177.300 -0.007 0.000 1.151 184 P CA 1.064 64.158 63.100 -0.010 0.000 0.849 184 P CB 0.413 32.099 31.700 -0.023 0.000 0.787 185 L N -1.381 119.844 121.223 0.003 0.000 2.083 185 L HA -0.163 4.178 4.340 0.001 0.000 0.209 185 L C 2.413 179.283 176.870 -0.000 0.000 1.083 185 L CA 1.539 56.381 54.840 0.003 0.000 0.752 185 L CB -1.087 40.980 42.059 0.014 0.000 0.899 185 L HN -0.017 nan 8.230 nan 0.000 0.433 186 A N 0.003 122.823 122.820 0.000 0.000 2.019 186 A HA -0.103 4.218 4.320 0.001 0.000 0.219 186 A C 1.981 179.559 177.584 -0.010 0.000 1.164 186 A CA 1.089 53.123 52.037 -0.005 0.000 0.644 186 A CB -0.507 18.489 19.000 -0.006 0.000 0.805 186 A HN 0.430 nan 8.150 nan 0.000 0.449 187 L N -1.060 120.156 121.223 -0.011 0.000 2.627 187 L HA 0.254 4.594 4.340 0.001 0.000 0.232 187 L C 1.440 178.305 176.870 -0.008 0.000 1.150 187 L CA 0.446 55.278 54.840 -0.014 0.000 0.917 187 L CB -0.338 41.711 42.059 -0.017 0.000 1.104 187 L HN 0.545 nan 8.230 nan 0.000 0.445 188 G N -0.025 108.771 108.800 -0.006 0.000 2.141 188 G HA2 -0.208 3.752 3.960 0.001 0.000 0.231 188 G HA3 -0.208 3.752 3.960 0.001 0.000 0.231 188 G C 0.280 175.175 174.900 -0.010 0.000 0.984 188 G CA -0.085 45.015 45.100 -0.000 0.000 0.660 188 G HN 0.489 nan 8.290 nan 0.000 0.525 189 A N -0.139 122.670 122.820 -0.019 0.000 2.316 189 A HA 0.642 4.962 4.320 0.001 0.000 0.284 189 A C 1.130 178.688 177.584 -0.043 0.000 1.115 189 A CA 0.483 52.498 52.037 -0.037 0.000 0.812 189 A CB 0.513 19.491 19.000 -0.038 0.000 1.064 189 A HN 0.114 nan 8.150 nan 0.000 0.489 190 D N 0.256 120.611 120.400 -0.074 0.000 2.162 190 D HA 0.083 4.723 4.640 0.001 0.000 0.203 190 D C 0.164 176.427 176.300 -0.062 0.000 0.967 190 D CA 1.468 55.419 54.000 -0.081 0.000 0.840 190 D CB 0.033 40.742 40.800 -0.152 0.000 0.972 190 D HN 0.482 nan 8.370 nan 0.000 0.482 191 L N -0.259 120.921 121.223 -0.073 0.000 2.424 191 L HA 0.490 4.831 4.340 0.001 0.000 0.258 191 L C -0.898 175.953 176.870 -0.032 0.000 0.995 191 L CA -0.914 53.903 54.840 -0.037 0.000 0.821 191 L CB 3.294 45.326 42.059 -0.045 0.000 1.383 191 L HN -0.343 nan 8.230 nan 0.000 0.410 192 V N 3.408 123.320 119.914 -0.004 0.000 2.709 192 V HA 0.745 4.865 4.120 0.001 0.000 0.308 192 V C -1.332 174.751 176.094 -0.018 0.000 1.062 192 V CA -0.436 61.843 62.300 -0.035 0.000 0.901 192 V CB 2.101 33.911 31.823 -0.022 0.000 1.003 192 V HN 0.626 nan 8.190 nan 0.000 0.425 193 L N 4.478 125.644 121.223 -0.095 0.000 2.333 193 L HA 0.824 5.164 4.340 0.001 0.000 0.263 193 L C -0.682 176.083 176.870 -0.175 0.000 1.014 193 L CA -0.226 54.601 54.840 -0.021 0.000 0.820 193 L CB 2.279 44.361 42.059 0.038 0.000 1.352 193 L HN 0.710 nan 8.230 nan 0.000 0.421 194 H N -0.195 118.903 119.070 0.046 0.000 2.895 194 H HA 0.420 4.977 4.556 0.001 0.000 0.373 194 H C -1.145 174.194 175.328 0.019 0.000 1.174 194 H CA -0.797 55.274 56.048 0.038 0.000 1.144 194 H CB 2.332 32.123 29.762 0.048 0.000 1.793 194 H HN 0.772 nan 8.280 nan 0.000 0.551 195 S N 1.087 116.861 115.700 0.124 0.000 2.409 195 S HA 0.098 4.568 4.470 0.001 0.000 0.308 195 S C 0.967 175.605 174.600 0.064 0.000 1.080 195 S CA -0.758 57.465 58.200 0.039 0.000 1.081 195 S CB -0.519 62.641 63.200 -0.066 0.000 1.009 195 S HN 0.621 nan 8.310 nan 0.000 0.502 196 C N 4.115 123.453 119.300 0.063 0.000 2.449 196 C HA 0.040 4.500 4.460 0.001 0.000 0.283 196 C C 1.679 176.678 174.990 0.016 0.000 1.453 196 C CA 0.056 59.095 59.018 0.035 0.000 1.779 196 C CB -2.006 25.748 27.740 0.024 0.000 1.779 196 C HN 0.841 nan 8.230 nan 0.000 0.546 200 L N 1.321 122.616 121.223 0.120 0.000 1.997 200 L HA -0.330 4.011 4.340 0.001 0.000 0.216 200 L C 2.187 179.077 176.870 0.033 0.000 1.074 200 L CA 2.516 57.371 54.840 0.026 0.000 0.763 200 L CB -0.509 41.521 42.059 -0.048 0.000 0.890 200 L HN 0.457 nan 8.230 nan 0.000 0.434 201 N N -0.403 118.318 118.700 0.035 0.000 2.135 201 N HA -0.148 4.592 4.740 0.001 0.000 0.186 201 N C 1.535 177.133 175.510 0.147 0.000 1.027 201 N CA 1.242 54.327 53.050 0.058 0.000 0.849 201 N CB 0.189 38.699 38.487 0.039 0.000 1.002 201 N HN 0.411 nan 8.380 nan 0.000 0.425 202 G N 0.092 108.930 108.800 0.064 0.000 2.196 202 G HA2 -0.276 3.685 3.960 0.001 0.000 0.268 202 G HA3 -0.276 3.685 3.960 0.001 0.000 0.268 202 G C 0.188 174.967 174.900 -0.202 0.000 0.975 202 G CA 1.130 46.209 45.100 -0.036 0.000 0.648 202 G HN 0.657 nan 8.290 nan 0.000 0.538 203 H N -0.500 118.554 119.070 -0.027 0.000 2.785 203 H HA 0.454 5.011 4.556 0.001 0.000 0.268 203 H C 1.560 176.876 175.328 -0.019 0.000 1.153 203 H CA 0.383 56.418 56.048 -0.022 0.000 1.111 203 H CB 0.589 30.340 29.762 -0.018 0.000 1.633 203 H HN 0.406 nan 8.280 nan 0.000 0.576 204 S N 1.052 116.779 115.700 0.045 0.000 3.533 204 S HA -0.208 4.263 4.470 0.001 0.000 0.347 204 S C 0.244 174.873 174.600 0.048 0.000 1.101 204 S CA 1.263 59.476 58.200 0.022 0.000 1.009 204 S CB -1.220 61.979 63.200 -0.002 0.000 0.916 204 S HN 0.841 nan 8.310 nan 0.000 0.496 205 D N -1.520 118.922 120.400 0.070 0.000 2.594 205 D HA 0.441 5.081 4.640 0.001 0.000 0.256 205 D C -0.196 176.156 176.300 0.086 0.000 1.393 205 D CA -0.205 53.842 54.000 0.078 0.000 0.797 205 D CB 0.146 41.000 40.800 0.090 0.000 1.110 205 D HN 0.303 nan 8.370 nan 0.000 0.495 206 V N 0.289 120.242 119.914 0.065 0.000 2.808 206 V HA 0.483 4.603 4.120 0.001 0.000 0.308 206 V C -0.880 175.243 176.094 0.049 0.000 1.099 206 V CA -0.894 61.445 62.300 0.065 0.000 0.920 206 V CB 2.672 34.517 31.823 0.037 0.000 1.014 206 V HN -0.004 nan 8.190 nan 0.000 0.425 207 V N 3.609 123.557 119.914 0.056 0.000 2.409 207 V HA 0.974 5.095 4.120 0.001 0.000 0.291 207 V C 0.099 176.223 176.094 0.050 0.000 1.020 207 V CA 0.009 62.335 62.300 0.045 0.000 0.848 207 V CB 1.294 33.144 31.823 0.045 0.000 0.990 207 V HN 1.164 nan 8.190 nan 0.000 0.430 208 A N 3.663 126.508 122.820 0.043 0.000 2.601 208 A HA 0.973 5.293 4.320 0.001 0.000 0.291 208 A C -0.396 177.220 177.584 0.053 0.000 1.075 208 A CA -0.038 52.029 52.037 0.050 0.000 0.671 208 A CB 1.710 20.737 19.000 0.046 0.000 1.277 208 A HN 1.219 nan 8.150 nan 0.000 0.417 209 G N -1.348 107.492 108.800 0.067 0.000 2.730 209 G HA2 0.813 4.774 3.960 0.001 0.000 0.289 209 G HA3 0.813 4.774 3.960 0.001 0.000 0.289 209 G C -1.546 173.410 174.900 0.092 0.000 1.341 209 G CA -0.274 44.875 45.100 0.081 0.000 0.932 209 G HN 1.962 nan 8.290 nan 0.000 0.481 210 V N -0.706 119.278 119.914 0.116 0.000 3.077 210 V HA 0.660 4.781 4.120 0.001 0.000 0.299 210 V C -1.451 174.727 176.094 0.140 0.000 1.276 210 V CA -0.540 61.831 62.300 0.119 0.000 0.993 210 V CB 2.179 34.064 31.823 0.103 0.000 1.076 210 V HN 0.759 nan 8.190 nan 0.000 0.434 211 V N 7.078 127.067 119.914 0.126 0.000 2.444 211 V HA 0.607 4.727 4.120 0.001 0.000 0.294 211 V C -0.435 175.727 176.094 0.114 0.000 1.022 211 V CA -0.400 61.973 62.300 0.121 0.000 0.850 211 V CB 1.603 33.500 31.823 0.124 0.000 0.992 211 V HN 0.705 nan 8.190 nan 0.000 0.426 212 I N 3.870 124.505 120.570 0.108 0.000 2.433 212 I HA 0.811 4.982 4.170 0.001 0.000 0.292 212 I C 0.286 176.446 176.117 0.073 0.000 1.001 212 I CA -0.340 61.016 61.300 0.093 0.000 1.119 212 I CB 1.955 40.017 38.000 0.103 0.000 1.289 212 I HN 0.702 nan 8.210 nan 0.000 0.438 213 A N 4.741 127.603 122.820 0.070 0.000 2.356 213 A HA 0.574 4.894 4.320 0.001 0.000 0.323 213 A C 0.550 178.161 177.584 0.045 0.000 1.119 213 A CA -0.614 51.458 52.037 0.058 0.000 0.790 213 A CB 1.590 20.640 19.000 0.084 0.000 1.273 213 A HN 0.749 nan 8.150 nan 0.000 0.452 214 K N 0.690 121.108 120.400 0.030 0.000 2.076 214 K HA -0.036 4.285 4.320 0.001 0.000 0.204 214 K C 0.117 176.734 176.600 0.028 0.000 1.051 214 K CA 1.428 57.729 56.287 0.023 0.000 0.949 214 K CB 0.099 32.605 32.500 0.010 0.000 0.726 214 K HN 0.679 nan 8.250 nan 0.000 0.443 215 D N 0.652 121.074 120.400 0.036 0.000 2.295 215 D HA 0.087 4.728 4.640 0.001 0.000 0.248 215 D C -1.778 174.553 176.300 0.051 0.000 1.154 215 D CA -2.520 51.505 54.000 0.041 0.000 0.857 215 D CB 1.478 42.306 40.800 0.046 0.000 1.117 215 D HN 0.008 nan 8.370 nan 0.000 0.468 216 P HA -0.112 nan 4.420 nan 0.000 0.220 216 P C 0.456 177.786 177.300 0.050 0.000 1.148 216 P CA 0.738 63.864 63.100 0.042 0.000 0.803 216 P CB 0.542 32.259 31.700 0.029 0.000 0.782 217 D N -0.565 119.865 120.400 0.049 0.000 2.224 217 D HA -0.065 4.576 4.640 0.001 0.000 0.205 217 D C 1.997 178.344 176.300 0.077 0.000 0.965 217 D CA 0.670 54.700 54.000 0.051 0.000 0.852 217 D CB -0.487 40.336 40.800 0.039 0.000 0.947 217 D HN 0.041 nan 8.370 nan 0.000 0.494 218 V N 0.299 120.273 119.914 0.099 0.000 2.591 218 V HA -0.133 3.988 4.120 0.001 0.000 0.249 218 V C 2.517 178.699 176.094 0.147 0.000 1.053 218 V CA 0.675 63.065 62.300 0.150 0.000 1.068 218 V CB -0.090 31.842 31.823 0.182 0.000 0.689 218 V HN 0.049 nan 8.190 nan 0.000 0.462 219 V N -0.031 119.952 119.914 0.115 0.000 2.295 219 V HA -0.265 3.855 4.120 0.001 0.000 0.246 219 V C 2.590 178.757 176.094 0.121 0.000 1.049 219 V CA 2.668 65.035 62.300 0.111 0.000 1.024 219 V CB -1.084 30.788 31.823 0.082 0.000 0.648 219 V HN 0.572 nan 8.190 nan 0.000 0.447 220 T N -0.783 113.833 114.554 0.104 0.000 2.759 220 T HA -0.222 4.128 4.350 0.001 0.000 0.269 220 T C 1.891 176.689 174.700 0.164 0.000 1.042 220 T CA 1.639 63.805 62.100 0.110 0.000 1.140 220 T CB -0.198 68.713 68.868 0.072 0.000 0.864 220 T HN 0.515 nan 8.240 nan 0.000 0.455 221 E N 0.329 120.626 120.200 0.162 0.000 2.112 221 E HA 0.007 4.358 4.350 0.001 0.000 0.190 221 E C 2.184 178.997 176.600 0.355 0.000 0.979 221 E CA 0.550 57.087 56.400 0.228 0.000 0.814 221 E CB -0.071 29.710 29.700 0.135 0.000 0.762 221 E HN 0.441 nan 8.360 nan 0.000 0.460 222 L N 0.287 121.662 121.223 0.254 0.000 2.093 222 L HA -0.136 4.205 4.340 0.001 0.000 0.208 222 L C 2.568 179.600 176.870 0.269 0.000 1.085 222 L CA 1.052 56.046 54.840 0.257 0.000 0.755 222 L CB -0.343 41.835 42.059 0.198 0.000 0.904 222 L HN 0.102 nan 8.230 nan 0.000 0.435 223 A N -0.689 122.264 122.820 0.221 0.000 1.898 223 A HA -0.274 4.047 4.320 0.001 0.000 0.216 223 A C 2.021 179.707 177.584 0.170 0.000 1.181 223 A CA 1.477 53.615 52.037 0.169 0.000 0.620 223 A CB -1.067 18.013 19.000 0.133 0.000 0.819 223 A HN 0.611 nan 8.150 nan 0.000 0.442 224 W N -0.760 120.563 121.300 0.038 0.000 2.355 224 W HA -0.196 4.465 4.660 0.000 0.000 0.309 224 W C 1.869 178.317 176.519 -0.117 0.000 1.206 224 W CA 1.845 59.149 57.345 -0.067 0.000 1.284 224 W CB -0.357 29.019 29.460 -0.140 0.000 1.145 224 W HN 0.439 nan 8.180 nan 0.000 0.502 225 W N 0.008 121.510 121.300 0.336 0.000 2.402 225 W HA -0.051 4.610 4.660 0.001 0.000 0.286 225 W C 2.583 179.089 176.519 -0.022 0.000 1.221 225 W CA 2.137 59.587 57.345 0.175 0.000 1.257 225 W CB -0.978 28.618 29.460 0.226 0.000 1.120 225 W HN -0.039 nan 8.180 nan 0.000 0.551 226 A N 0.165 123.104 122.820 0.198 0.000 1.933 226 A HA -0.259 4.062 4.320 0.001 0.000 0.218 226 A C 1.754 179.349 177.584 0.017 0.000 1.175 226 A CA 2.085 54.196 52.037 0.123 0.000 0.628 226 A CB -0.987 18.087 19.000 0.123 0.000 0.814 226 A HN 0.403 nan 8.150 nan 0.000 0.444 227 N N 0.279 118.923 118.700 -0.092 0.000 2.171 227 N HA -0.160 4.581 4.740 0.001 0.000 0.184 227 N C 1.676 177.035 175.510 -0.253 0.000 1.021 227 N CA 1.763 54.719 53.050 -0.156 0.000 0.854 227 N CB -0.503 37.847 38.487 -0.228 0.000 0.994 227 N HN 0.620 nan 8.380 nan 0.000 0.426 228 N N 0.168 118.579 118.700 -0.483 0.000 2.069 228 N HA -0.151 4.589 4.740 0.001 0.000 0.191 228 N C 1.640 177.038 175.510 -0.186 0.000 1.031 228 N CA 1.739 54.456 53.050 -0.554 0.000 0.852 228 N CB -0.113 37.732 38.487 -1.071 0.000 1.018 228 N HN 0.532 nan 8.380 nan 0.000 0.423 229 I N -3.537 117.023 120.570 -0.017 0.000 3.793 229 I HA 0.358 4.528 4.170 0.001 0.000 0.315 229 I C 0.896 177.063 176.117 0.083 0.000 1.275 229 I CA 0.432 61.790 61.300 0.097 0.000 1.214 229 I CB 0.211 38.344 38.000 0.222 0.000 1.018 229 I HN 0.113 nan 8.210 nan 0.000 0.439 230 G N 2.301 111.127 108.800 0.043 0.000 2.182 230 G HA2 -0.237 3.723 3.960 0.001 0.000 0.248 230 G HA3 -0.237 3.723 3.960 0.001 0.000 0.248 230 G C 0.516 175.463 174.900 0.077 0.000 1.042 230 G CA 0.303 45.435 45.100 0.054 0.000 0.775 230 G HN 0.862 nan 8.290 nan 0.000 0.501 231 V N -1.585 118.386 119.914 0.096 0.000 3.342 231 V HA 0.468 4.589 4.120 0.001 0.000 0.322 231 V C 1.226 177.376 176.094 0.094 0.000 1.370 231 V CA 0.607 62.972 62.300 0.107 0.000 1.170 231 V CB -0.643 31.270 31.823 0.150 0.000 1.101 231 V HN 0.944 nan 8.190 nan 0.000 0.442 232 T N -0.347 114.254 114.554 0.078 0.000 2.930 232 T HA 0.524 4.875 4.350 0.001 0.000 0.306 232 T C 0.746 175.487 174.700 0.069 0.000 1.045 232 T CA 0.359 62.503 62.100 0.073 0.000 1.134 232 T CB 1.095 70.001 68.868 0.063 0.000 0.961 232 T HN 0.696 nan 8.240 nan 0.000 0.545 233 G N 0.930 109.772 108.800 0.070 0.000 2.606 233 G HA2 0.518 4.479 3.960 0.001 0.000 0.252 233 G HA3 0.518 4.479 3.960 0.001 0.000 0.252 233 G C 0.511 175.452 174.900 0.067 0.000 1.206 233 G CA -0.598 44.543 45.100 0.069 0.000 0.861 233 G HN 1.038 nan 8.290 nan 0.000 0.561 234 G N -1.179 107.668 108.800 0.077 0.000 2.569 234 G HA2 0.491 4.452 3.960 0.001 0.000 0.249 234 G HA3 0.491 4.452 3.960 0.001 0.000 0.249 234 G C 1.144 176.107 174.900 0.105 0.000 1.216 234 G CA 0.470 45.623 45.100 0.089 0.000 0.845 234 G HN 0.982 nan 8.290 nan 0.000 0.568 235 A N 1.077 123.965 122.820 0.114 0.000 1.930 235 A HA 0.030 4.350 4.320 0.001 0.000 0.217 235 A C 1.989 179.678 177.584 0.175 0.000 1.175 235 A CA 1.511 53.625 52.037 0.128 0.000 0.627 235 A CB -0.464 18.607 19.000 0.118 0.000 0.815 235 A HN 0.727 nan 8.150 nan 0.000 0.443 236 F N 1.074 121.061 119.950 0.062 0.000 2.146 236 F HA -0.143 4.385 4.527 0.001 0.000 0.298 236 F C 1.858 177.727 175.800 0.116 0.000 1.096 236 F CA 1.950 59.998 58.000 0.081 0.000 1.275 236 F CB -0.097 38.925 39.000 0.037 0.000 1.008 236 F HN 0.222 nan 8.300 nan 0.000 0.480 237 D N -0.335 120.178 120.400 0.188 0.000 2.144 237 D HA -0.151 4.490 4.640 0.001 0.000 0.199 237 D C 2.426 178.715 176.300 -0.017 0.000 0.984 237 D CA 1.485 55.529 54.000 0.074 0.000 0.834 237 D CB -0.195 40.676 40.800 0.118 0.000 0.955 237 D HN 0.268 nan 8.370 nan 0.000 0.465 238 S N -0.053 115.661 115.700 0.023 0.000 2.368 238 S HA -0.192 4.278 4.470 0.001 0.000 0.225 238 S C 1.796 176.369 174.600 -0.046 0.000 1.030 238 S CA 0.698 58.903 58.200 0.008 0.000 0.999 238 S CB -0.334 62.897 63.200 0.052 0.000 0.844 238 S HN 0.365 nan 8.310 nan 0.000 0.459 239 Y N 2.042 122.247 120.300 -0.158 0.000 2.133 239 Y HA -0.034 4.517 4.550 0.001 0.000 0.287 239 Y C 1.962 177.710 175.900 -0.253 0.000 1.134 239 Y CA 1.320 59.296 58.100 -0.208 0.000 1.133 239 Y CB -0.483 37.804 38.460 -0.288 0.000 0.987 239 Y HN 0.118 nan 8.280 nan 0.000 0.502 240 L N -0.457 120.523 121.223 -0.405 0.000 2.131 240 L HA -0.196 4.145 4.340 0.001 0.000 0.210 240 L C 2.355 179.048 176.870 -0.294 0.000 1.092 240 L CA 0.935 55.541 54.840 -0.390 0.000 0.759 240 L CB -0.616 41.262 42.059 -0.302 0.000 0.903 240 L HN 0.372 nan 8.230 nan 0.000 0.435 241 L N 0.062 121.160 121.223 -0.207 0.000 2.005 241 L HA -0.211 4.129 4.340 0.001 0.000 0.207 241 L C 2.322 179.096 176.870 -0.160 0.000 1.072 241 L CA 1.696 56.459 54.840 -0.128 0.000 0.744 241 L CB -0.755 41.260 42.059 -0.072 0.000 0.895 241 L HN 0.114 nan 8.230 nan 0.000 0.433 242 L N -0.113 120.986 121.223 -0.208 0.000 2.079 242 L HA -0.213 4.127 4.340 0.001 0.000 0.210 242 L C 2.762 179.484 176.870 -0.246 0.000 1.081 242 L CA 1.901 56.620 54.840 -0.201 0.000 0.752 242 L CB -0.705 41.229 42.059 -0.208 0.000 0.896 242 L HN 0.380 nan 8.230 nan 0.000 0.433 243 R N -0.715 119.552 120.500 -0.388 0.000 2.073 243 R HA -0.134 4.206 4.340 0.001 0.000 0.234 243 R C 2.159 178.329 176.300 -0.217 0.000 1.134 243 R CA 1.416 57.303 56.100 -0.356 0.000 0.952 243 R CB -0.780 29.228 30.300 -0.486 0.000 0.850 243 R HN 0.557 nan 8.270 nan 0.000 0.433 244 G N 0.920 109.612 108.800 -0.180 0.000 2.432 244 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 244 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 244 G C 1.290 176.208 174.900 0.030 0.000 1.135 244 G CA 0.274 45.365 45.100 -0.015 0.000 0.767 244 G HN 0.225 nan 8.290 nan 0.000 0.550 245 L N 0.630 121.833 121.223 -0.034 0.000 2.127 245 L HA 0.010 4.350 4.340 0.001 0.000 0.211 245 L C 2.825 179.681 176.870 -0.024 0.000 1.089 245 L CA 1.090 55.912 54.840 -0.030 0.000 0.757 245 L CB -0.239 41.785 42.059 -0.058 0.000 0.899 245 L HN 0.053 nan 8.230 nan 0.000 0.434 246 R N -0.789 119.688 120.500 -0.038 0.000 2.159 246 R HA -0.081 4.259 4.340 0.001 0.000 0.237 246 R C 1.649 177.947 176.300 -0.003 0.000 1.131 246 R CA 1.577 57.660 56.100 -0.028 0.000 0.982 246 R CB -1.624 28.650 30.300 -0.044 0.000 0.868 246 R HN 0.581 nan 8.270 nan 0.000 0.453 247 T N -2.395 112.173 114.554 0.023 0.000 3.174 247 T HA 0.162 4.513 4.350 0.001 0.000 0.269 247 T C 1.530 176.247 174.700 0.029 0.000 1.017 247 T CA -0.348 61.773 62.100 0.035 0.000 0.899 247 T CB 0.043 68.952 68.868 0.068 0.000 1.077 247 T HN -0.022 nan 8.240 nan 0.000 0.552 248 L N 1.927 123.161 121.223 0.019 0.000 1.990 248 L HA -0.073 4.267 4.340 0.001 0.000 0.213 248 L C 2.353 179.220 176.870 -0.004 0.000 1.072 248 L CA 1.824 56.671 54.840 0.011 0.000 0.755 248 L CB -0.762 41.295 42.059 -0.004 0.000 0.889 248 L HN 0.221 nan 8.230 nan 0.000 0.432 249 V N 0.122 120.030 119.914 -0.009 0.000 2.261 249 V HA -0.175 3.946 4.120 0.001 0.000 0.246 249 V C -0.009 176.079 176.094 -0.009 0.000 1.047 249 V CA 2.209 64.501 62.300 -0.014 0.000 1.015 249 V CB -2.187 29.629 31.823 -0.012 0.000 0.642 249 V HN 0.392 nan 8.190 nan 0.000 0.446 250 P HA -0.112 nan 4.420 nan 0.000 0.217 250 P C 1.716 179.018 177.300 0.003 0.000 1.150 250 P CA 1.347 64.449 63.100 0.003 0.000 0.832 250 P CB -0.107 31.597 31.700 0.007 0.000 0.787 251 R N -1.109 119.394 120.500 0.005 0.000 2.073 251 R HA -0.050 4.290 4.340 0.001 0.000 0.234 251 R C 2.240 178.543 176.300 0.005 0.000 1.134 251 R CA 1.456 57.559 56.100 0.006 0.000 0.952 251 R CB -0.659 29.646 30.300 0.010 0.000 0.850 251 R HN 0.149 nan 8.270 nan 0.000 0.433 252 M N 0.683 120.271 119.600 -0.020 0.000 2.117 252 M HA -0.151 4.330 4.480 0.001 0.000 0.262 252 M C 2.156 178.436 176.300 -0.033 0.000 1.065 252 M CA 1.404 56.663 55.300 -0.068 0.000 1.114 252 M CB -0.975 31.554 32.600 -0.119 0.000 1.361 252 M HN 0.142 nan 8.290 nan 0.000 0.408 253 E N 0.796 120.987 120.200 -0.015 0.000 2.038 253 E HA -0.209 4.141 4.350 0.001 0.000 0.195 253 E C 2.088 178.699 176.600 0.018 0.000 1.000 253 E CA 1.351 57.753 56.400 0.003 0.000 0.803 253 E CB -0.398 29.304 29.700 0.003 0.000 0.750 253 E HN 0.375 nan 8.360 nan 0.000 0.448 254 L N 0.981 122.213 121.223 0.016 0.000 2.056 254 L HA -0.002 4.338 4.340 0.001 0.000 0.207 254 L C 2.403 179.293 176.870 0.034 0.000 1.078 254 L CA 2.333 57.186 54.840 0.022 0.000 0.749 254 L CB -1.035 41.032 42.059 0.013 0.000 0.901 254 L HN 0.133 nan 8.230 nan 0.000 0.433 255 A N -0.919 121.924 122.820 0.038 0.000 1.902 255 A HA -0.289 4.032 4.320 0.001 0.000 0.217 255 A C 2.339 179.974 177.584 0.084 0.000 1.181 255 A CA 1.845 53.921 52.037 0.065 0.000 0.623 255 A CB -0.726 18.330 19.000 0.093 0.000 0.818 255 A HN 0.671 nan 8.150 nan 0.000 0.443 256 Q N -0.688 119.155 119.800 0.071 0.000 2.084 256 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 256 Q C 2.309 178.373 176.000 0.107 0.000 0.978 256 Q CA 1.803 57.672 55.803 0.110 0.000 0.844 256 Q CB -0.129 28.664 28.738 0.091 0.000 0.898 256 Q HN 0.642 nan 8.270 nan 0.000 0.426 257 R N 0.059 120.604 120.500 0.076 0.000 2.091 257 R HA -0.142 4.199 4.340 0.001 0.000 0.238 257 R C 1.818 178.155 176.300 0.062 0.000 1.136 257 R CA 1.901 58.041 56.100 0.065 0.000 0.959 257 R CB -0.046 30.284 30.300 0.049 0.000 0.856 257 R HN 0.326 nan 8.270 nan 0.000 0.437 258 N N 0.154 118.893 118.700 0.064 0.000 2.244 258 N HA -0.106 4.635 4.740 0.001 0.000 0.183 258 N C 1.408 176.972 175.510 0.089 0.000 1.016 258 N CA 1.393 54.485 53.050 0.070 0.000 0.866 258 N CB -0.312 38.215 38.487 0.066 0.000 0.980 258 N HN 0.337 nan 8.380 nan 0.000 0.430 259 A N 1.089 123.968 122.820 0.098 0.000 1.873 259 A HA -0.126 4.194 4.320 0.001 0.000 0.215 259 A C 2.097 179.669 177.584 -0.019 0.000 1.186 259 A CA 1.047 53.140 52.037 0.093 0.000 0.616 259 A CB -0.378 18.718 19.000 0.160 0.000 0.823 259 A HN 0.142 nan 8.150 nan 0.000 0.442 260 Q N -0.331 119.453 119.800 -0.027 0.000 2.096 260 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 260 Q C 2.397 178.386 176.000 -0.018 0.000 0.982 260 Q CA 1.735 57.498 55.803 -0.067 0.000 0.850 260 Q CB -0.782 27.970 28.738 0.022 0.000 0.901 260 Q HN 0.662 nan 8.270 nan 0.000 0.422 261 A N 0.619 123.456 122.820 0.028 0.000 1.969 261 A HA -0.114 4.207 4.320 0.001 0.000 0.218 261 A C 2.142 179.776 177.584 0.083 0.000 1.169 261 A CA 0.942 53.010 52.037 0.051 0.000 0.635 261 A CB -0.543 18.489 19.000 0.054 0.000 0.810 261 A HN 0.308 nan 8.150 nan 0.000 0.445 262 I N -0.823 119.804 120.570 0.095 0.000 2.439 262 I HA -0.160 4.011 4.170 0.001 0.000 0.251 262 I C 2.299 178.494 176.117 0.129 0.000 1.139 262 I CA 0.620 62.013 61.300 0.155 0.000 1.438 262 I CB -0.189 37.922 38.000 0.185 0.000 1.085 262 I HN 0.144 nan 8.210 nan 0.000 0.427 263 V N 1.133 121.067 119.914 0.034 0.000 2.237 263 V HA -0.317 3.804 4.120 0.001 0.000 0.245 263 V C 2.482 178.563 176.094 -0.022 0.000 1.046 263 V CA 1.862 64.151 62.300 -0.018 0.000 1.007 263 V CB -0.639 31.113 31.823 -0.119 0.000 0.638 263 V HN 0.368 nan 8.190 nan 0.000 0.445 264 K N -0.806 119.589 120.400 -0.008 0.000 2.032 264 K HA -0.305 4.015 4.320 0.001 0.000 0.218 264 K C 2.167 178.762 176.600 -0.007 0.000 1.054 264 K CA 2.638 58.921 56.287 -0.008 0.000 0.941 264 K CB -0.668 31.845 32.500 0.022 0.000 0.720 264 K HN 0.631 nan 8.250 nan 0.000 0.449 265 Y N 1.718 121.995 120.300 -0.038 0.000 2.165 265 Y HA -0.218 4.332 4.550 0.001 0.000 0.286 265 Y C 1.956 177.806 175.900 -0.084 0.000 1.155 265 Y CA 1.406 59.483 58.100 -0.038 0.000 1.164 265 Y CB -0.270 38.193 38.460 0.006 0.000 0.978 265 Y HN -0.004 nan 8.280 nan 0.000 0.513 266 L N 0.340 121.415 121.223 -0.247 0.000 2.191 266 L HA -0.224 4.116 4.340 0.001 0.000 0.212 266 L C 1.912 178.537 176.870 -0.407 0.000 1.103 266 L CA 1.161 55.748 54.840 -0.421 0.000 0.769 266 L CB -0.505 41.407 42.059 -0.244 0.000 0.908 266 L HN 0.340 nan 8.230 nan 0.000 0.438 267 Q N -0.455 119.181 119.800 -0.273 0.000 2.408 267 Q HA -0.081 4.259 4.340 0.001 0.000 0.214 267 Q C 1.180 177.030 176.000 -0.250 0.000 0.957 267 Q CA 1.078 56.748 55.803 -0.222 0.000 0.965 267 Q CB -0.046 28.605 28.738 -0.145 0.000 0.991 267 Q HN 0.555 nan 8.270 nan 0.000 0.505 268 T N -5.372 108.961 114.554 -0.367 0.000 3.130 268 T HA 0.103 4.454 4.350 0.001 0.000 0.288 268 T C 0.367 174.810 174.700 -0.430 0.000 0.936 268 T CA -0.440 61.459 62.100 -0.336 0.000 0.897 268 T CB 0.471 69.163 68.868 -0.293 0.000 1.178 268 T HN -0.134 nan 8.240 nan 0.000 0.543 269 Q N 3.211 122.666 119.800 -0.575 0.000 2.361 269 Q HA 0.326 4.667 4.340 0.001 0.000 0.250 269 Q C -1.698 174.008 176.000 -0.491 0.000 1.023 269 Q CA -2.844 52.535 55.803 -0.706 0.000 0.915 269 Q CB 1.748 29.799 28.738 -1.144 0.000 1.238 269 Q HN 0.239 nan 8.270 nan 0.000 0.451 270 P HA -0.130 nan 4.420 nan 0.000 0.223 270 P C 0.636 177.798 177.300 -0.229 0.000 1.144 270 P CA 0.974 63.929 63.100 -0.241 0.000 0.783 270 P CB 0.402 31.996 31.700 -0.176 0.000 0.771 271 L N -1.296 119.725 121.223 -0.337 0.000 2.567 271 L HA 0.079 4.420 4.340 0.001 0.000 0.225 271 L C 0.796 177.577 176.870 -0.148 0.000 1.119 271 L CA 0.014 54.725 54.840 -0.214 0.000 0.871 271 L CB 0.076 42.041 42.059 -0.155 0.000 1.036 271 L HN -0.281 nan 8.230 nan 0.000 0.459 272 V N 1.069 120.827 119.914 -0.262 0.000 2.356 272 V HA 0.009 4.130 4.120 0.001 0.000 0.258 272 V C 1.317 177.366 176.094 -0.075 0.000 1.065 272 V CA 0.065 62.295 62.300 -0.118 0.000 0.935 272 V CB 0.953 32.611 31.823 -0.275 0.000 1.061 272 V HN 0.255 nan 8.190 nan 0.000 0.484 273 K N 3.404 123.804 120.400 -0.001 0.000 2.211 273 K HA -0.036 4.284 4.320 0.001 0.000 0.203 273 K C 0.737 177.308 176.600 -0.049 0.000 1.050 273 K CA 1.010 57.284 56.287 -0.022 0.000 0.945 273 K CB 0.255 32.761 32.500 0.009 0.000 0.732 273 K HN 0.507 nan 8.250 nan 0.000 0.451 274 K N -0.212 120.157 120.400 -0.052 0.000 2.578 274 K HA 0.306 4.627 4.320 0.001 0.000 0.269 274 K C -2.327 174.128 176.600 -0.241 0.000 0.941 274 K CA -0.721 55.453 56.287 -0.188 0.000 0.847 274 K CB 1.285 33.662 32.500 -0.205 0.000 1.397 274 K HN -0.019 nan 8.250 nan 0.000 0.422 275 L N 3.477 124.453 121.223 -0.411 0.000 2.401 275 L HA 0.658 4.998 4.340 0.001 0.000 0.266 275 L C -1.945 174.666 176.870 -0.431 0.000 0.991 275 L CA -0.231 54.455 54.840 -0.256 0.000 0.818 275 L CB 1.546 43.547 42.059 -0.098 0.000 1.321 275 L HN 0.700 nan 8.230 nan 0.000 0.413 276 Y N 4.034 124.435 120.300 0.168 0.000 2.391 276 Y HA 0.706 5.256 4.550 0.001 0.000 0.341 276 Y C -0.366 175.688 175.900 0.256 0.000 0.965 276 Y CA -0.637 57.560 58.100 0.163 0.000 1.067 276 Y CB 1.583 40.121 38.460 0.130 0.000 1.199 276 Y HN 0.589 nan 8.280 nan 0.000 0.450 277 H N 3.324 122.548 119.070 0.256 0.000 3.139 277 H HA 0.142 4.698 4.556 0.001 0.000 0.325 277 H C -2.771 172.659 175.328 0.169 0.000 1.146 277 H CA -1.684 54.496 56.048 0.220 0.000 1.351 277 H CB 3.078 32.940 29.762 0.166 0.000 2.005 277 H HN 0.300 nan 8.280 nan 0.000 0.517 278 P HA -0.131 nan 4.420 nan 0.000 0.223 278 P C 1.281 178.567 177.300 -0.023 0.000 1.144 278 P CA 1.660 64.764 63.100 0.007 0.000 0.783 278 P CB 0.177 31.937 31.700 0.099 0.000 0.771 279 S N -1.400 114.188 115.700 -0.187 0.000 2.461 279 S HA -0.001 4.470 4.470 0.001 0.000 0.228 279 S C 0.856 175.255 174.600 -0.335 0.000 1.005 279 S CA 0.119 57.808 58.200 -0.852 0.000 0.942 279 S CB -1.164 61.772 63.200 -0.440 0.000 0.776 279 S HN 0.032 nan 8.310 nan 0.000 0.514 280 L N 2.814 123.977 121.223 -0.100 0.000 2.416 280 L HA 0.227 4.568 4.340 0.001 0.000 0.272 280 L C -1.104 175.540 176.870 -0.377 0.000 1.161 280 L CA -1.688 53.049 54.840 -0.172 0.000 0.845 280 L CB 0.272 42.297 42.059 -0.057 0.000 1.119 280 L HN 0.077 nan 8.230 nan 0.000 0.464 281 P HA -0.170 nan 4.420 nan 0.000 0.220 281 P C 0.564 177.706 177.300 -0.264 0.000 1.148 281 P CA 1.219 63.946 63.100 -0.621 0.000 0.803 281 P CB 0.183 31.663 31.700 -0.367 0.000 0.782 282 E N -1.290 118.820 120.200 -0.150 0.000 2.465 282 E HA 0.054 4.405 4.350 0.001 0.000 0.191 282 E C 0.786 177.390 176.600 0.007 0.000 1.053 282 E CA -0.265 56.100 56.400 -0.058 0.000 0.869 282 E CB -0.661 29.003 29.700 -0.061 0.000 0.977 282 E HN 0.183 nan 8.360 nan 0.000 0.483 283 N N 2.120 120.839 118.700 0.031 0.000 2.458 283 N HA 0.019 4.760 4.740 0.001 0.000 0.270 283 N C -0.591 174.999 175.510 0.133 0.000 1.102 283 N CA -0.194 52.924 53.050 0.114 0.000 0.967 283 N CB 0.662 39.230 38.487 0.135 0.000 1.078 283 N HN 0.133 nan 8.380 nan 0.000 0.471 284 Q N 1.044 120.918 119.800 0.123 0.000 2.436 284 Q HA -0.014 4.326 4.340 0.001 0.000 0.326 284 Q C 1.055 177.109 176.000 0.091 0.000 1.079 284 Q CA 1.534 57.395 55.803 0.097 0.000 1.049 284 Q CB 0.083 28.871 28.738 0.082 0.000 1.047 284 Q HN 0.898 nan 8.270 nan 0.000 0.386 285 G N 2.216 111.069 108.800 0.088 0.000 2.148 285 G HA2 -0.406 3.555 3.960 0.001 0.000 0.254 285 G HA3 -0.406 3.555 3.960 0.001 0.000 0.254 285 G C 0.420 175.369 174.900 0.083 0.000 0.981 285 G CA 0.753 45.894 45.100 0.069 0.000 0.670 285 G HN 0.995 nan 8.290 nan 0.000 0.528 286 H N 1.195 120.298 119.070 0.054 0.000 2.321 286 H HA -0.173 4.383 4.556 0.001 0.000 0.295 286 H C 2.320 177.719 175.328 0.118 0.000 1.102 286 H CA 2.928 59.022 56.048 0.076 0.000 1.266 286 H CB -0.102 29.675 29.762 0.025 0.000 1.363 286 H HN 0.618 nan 8.280 nan 0.000 0.492 287 E N 0.466 120.636 120.200 -0.050 0.000 2.077 287 E HA -0.136 4.215 4.350 0.001 0.000 0.193 287 E C 2.195 178.750 176.600 -0.075 0.000 0.989 287 E CA 1.858 58.214 56.400 -0.072 0.000 0.800 287 E CB -0.663 29.081 29.700 0.073 0.000 0.746 287 E HN 0.708 nan 8.360 nan 0.000 0.452 288 I N 1.042 121.592 120.570 -0.034 0.000 2.226 288 I HA -0.244 3.927 4.170 0.001 0.000 0.245 288 I C 2.550 178.637 176.117 -0.049 0.000 1.100 288 I CA 1.180 62.463 61.300 -0.029 0.000 1.374 288 I CB -0.499 37.495 38.000 -0.011 0.000 1.057 288 I HN 0.325 nan 8.210 nan 0.000 0.413 289 A N 0.747 123.538 122.820 -0.048 0.000 1.892 289 A HA -0.260 4.060 4.320 0.001 0.000 0.218 289 A C 2.502 180.035 177.584 -0.085 0.000 1.188 289 A CA 2.145 54.164 52.037 -0.030 0.000 0.631 289 A CB -1.077 17.974 19.000 0.086 0.000 0.822 289 A HN 0.443 nan 8.150 nan 0.000 0.447 290 A N -1.048 121.730 122.820 -0.069 0.000 2.125 290 A HA -0.121 4.200 4.320 0.001 0.000 0.219 290 A C 2.187 179.710 177.584 -0.101 0.000 1.156 290 A CA 1.758 53.748 52.037 -0.078 0.000 0.671 290 A CB -0.392 18.608 19.000 0.000 0.000 0.794 290 A HN 0.606 nan 8.150 nan 0.000 0.459 291 R N -0.534 119.917 120.500 -0.081 0.000 2.146 291 R HA -0.008 4.333 4.340 0.001 0.000 0.206 291 R C 2.222 178.481 176.300 -0.068 0.000 1.049 291 R CA 1.054 57.117 56.100 -0.061 0.000 1.029 291 R CB -0.169 30.108 30.300 -0.039 0.000 0.949 291 R HN 0.733 nan 8.270 nan 0.000 0.471 292 Q N -0.319 119.438 119.800 -0.073 0.000 2.396 292 Q HA 0.104 4.445 4.340 0.001 0.000 0.209 292 Q C -0.051 175.900 176.000 -0.081 0.000 0.906 292 Q CA -0.058 55.706 55.803 -0.065 0.000 0.927 292 Q CB 0.465 29.174 28.738 -0.049 0.000 1.069 292 Q HN 0.276 nan 8.270 nan 0.000 0.523 293 Q N 0.568 120.294 119.800 -0.123 0.000 2.199 293 Q HA 0.277 4.618 4.340 0.001 0.000 0.232 293 Q C -0.106 175.786 176.000 -0.179 0.000 0.969 293 Q CA -0.292 55.423 55.803 -0.148 0.000 0.925 293 Q CB 1.249 29.871 28.738 -0.195 0.000 1.198 293 Q HN 0.006 nan 8.270 nan 0.000 0.494 294 K N -0.763 119.542 120.400 -0.158 0.000 2.355 294 K HA 0.233 4.553 4.320 0.001 0.000 0.198 294 K C -0.128 176.360 176.600 -0.188 0.000 1.039 294 K CA 0.078 56.280 56.287 -0.142 0.000 1.075 294 K CB 1.052 33.502 32.500 -0.083 0.000 0.870 294 K HN 0.669 nan 8.250 nan 0.000 0.540 295 G N -1.187 107.459 108.800 -0.257 0.000 2.601 295 G HA2 0.226 4.186 3.960 0.001 0.000 0.291 295 G HA3 0.226 4.186 3.960 0.001 0.000 0.291 295 G C -0.659 174.049 174.900 -0.319 0.000 1.456 295 G CA -0.817 44.119 45.100 -0.273 0.000 0.804 295 G HN 0.012 nan 8.290 nan 0.000 0.499 296 F N 1.123 121.136 119.950 0.105 0.000 2.780 296 F HA 0.409 4.937 4.527 0.001 0.000 0.299 296 F C 1.792 177.639 175.800 0.078 0.000 1.146 296 F CA 1.083 59.136 58.000 0.089 0.000 1.428 296 F CB 0.299 39.425 39.000 0.211 0.000 1.115 296 F HN 1.081 nan 8.300 nan 0.000 0.583 297 G N 0.191 109.159 108.800 0.280 0.000 2.663 297 G HA2 0.082 4.043 3.960 0.001 0.000 0.686 297 G HA3 0.082 4.043 3.960 0.001 0.000 0.686 297 G C 0.171 175.287 174.900 0.360 0.000 1.288 297 G CA -0.556 44.707 45.100 0.272 0.000 0.836 297 G HN 0.363 nan 8.290 nan 0.000 0.584 298 A N 0.030 122.977 122.820 0.211 0.000 2.390 298 A HA 0.607 4.927 4.320 0.001 0.000 0.232 298 A C 1.077 178.810 177.584 0.249 0.000 1.233 298 A CA 0.857 53.030 52.037 0.227 0.000 0.907 298 A CB 0.017 19.114 19.000 0.162 0.000 0.967 298 A HN 0.652 nan 8.150 nan 0.000 0.512 299 M N 0.795 120.521 119.600 0.209 0.000 2.318 299 M HA 0.637 5.117 4.480 0.001 0.000 0.347 299 M C -0.607 175.942 176.300 0.415 0.000 1.175 299 M CA -0.705 54.693 55.300 0.163 0.000 1.075 299 M CB 0.800 33.242 32.600 -0.263 0.000 1.614 299 M HN 0.381 nan 8.290 nan 0.000 0.456 300 L N 0.237 121.688 121.223 0.379 0.000 2.720 300 L HA 0.956 5.296 4.340 0.001 0.000 0.261 300 L C -0.738 176.350 176.870 0.363 0.000 1.046 300 L CA -0.612 54.496 54.840 0.446 0.000 0.886 300 L CB 1.982 44.304 42.059 0.438 0.000 1.493 300 L HN 0.737 nan 8.230 nan 0.000 0.407 301 S N -0.224 115.717 115.700 0.403 0.000 2.596 301 S HA 0.932 5.403 4.470 0.001 0.000 0.270 301 S C -1.112 173.775 174.600 0.480 0.000 1.155 301 S CA -0.578 57.827 58.200 0.343 0.000 0.827 301 S CB 1.704 65.040 63.200 0.227 0.000 1.130 301 S HN 1.612 nan 8.310 nan 0.000 0.467 302 F N -1.475 118.613 119.950 0.231 0.000 2.665 302 F HA 0.720 5.248 4.527 0.001 0.000 0.308 302 F C -1.229 174.642 175.800 0.118 0.000 1.112 302 F CA -0.985 57.099 58.000 0.139 0.000 0.972 302 F CB 0.988 40.028 39.000 0.066 0.000 1.295 302 F HN 0.603 nan 8.300 nan 0.000 0.440 303 E N 2.920 123.253 120.200 0.221 0.000 2.227 303 E HA 0.391 4.742 4.350 0.001 0.000 0.282 303 E C -1.256 175.452 176.600 0.180 0.000 1.015 303 E CA -1.026 55.440 56.400 0.109 0.000 0.823 303 E CB 2.487 32.256 29.700 0.115 0.000 1.081 303 E HN 0.677 nan 8.360 nan 0.000 0.396 304 L N 3.664 124.930 121.223 0.073 0.000 2.283 304 L HA 0.110 4.451 4.340 0.001 0.000 0.287 304 L C -0.146 176.764 176.870 0.066 0.000 1.073 304 L CA -0.194 54.716 54.840 0.116 0.000 0.822 304 L CB 0.470 42.526 42.059 -0.005 0.000 1.186 304 L HN 0.370 nan 8.230 nan 0.000 0.436 305 D N 4.713 125.150 120.400 0.061 0.000 2.357 305 D HA 0.457 5.097 4.640 0.001 0.000 0.265 305 D C 0.189 176.505 176.300 0.028 0.000 1.334 305 D CA 1.200 55.215 54.000 0.025 0.000 0.984 305 D CB 0.151 40.947 40.800 -0.006 0.000 1.077 305 D HN 0.819 nan 8.370 nan 0.000 0.514 306 G N 3.106 111.922 108.800 0.026 0.000 2.345 306 G HA2 0.147 4.107 3.960 0.001 0.000 0.285 306 G HA3 0.147 4.107 3.960 0.001 0.000 0.285 306 G C -1.155 173.760 174.900 0.024 0.000 1.297 306 G CA -0.274 44.842 45.100 0.028 0.000 0.875 306 G HN 0.466 nan 8.290 nan 0.000 0.506 307 D N -1.011 119.403 120.400 0.024 0.000 2.588 307 D HA 0.350 4.991 4.640 0.001 0.000 0.268 307 D C 0.963 177.270 176.300 0.012 0.000 1.176 307 D CA -0.116 53.895 54.000 0.019 0.000 1.080 307 D CB 1.764 42.574 40.800 0.017 0.000 1.186 307 D HN 0.483 nan 8.370 nan 0.000 0.619 308 E N -0.882 119.321 120.200 0.005 0.000 2.118 308 E HA -0.234 4.117 4.350 0.001 0.000 0.195 308 E C 1.834 178.427 176.600 -0.011 0.000 0.992 308 E CA 1.442 57.832 56.400 -0.016 0.000 0.804 308 E CB 0.140 29.834 29.700 -0.010 0.000 0.741 308 E HN 0.288 nan 8.360 nan 0.000 0.458 309 Q N -0.239 119.564 119.800 0.006 0.000 2.079 309 Q HA -0.100 4.240 4.340 0.001 0.000 0.200 309 Q C 2.321 178.340 176.000 0.031 0.000 0.974 309 Q CA 1.876 57.688 55.803 0.015 0.000 0.840 309 Q CB -0.784 27.965 28.738 0.018 0.000 0.898 309 Q HN 0.309 nan 8.270 nan 0.000 0.430 310 T N 1.928 116.505 114.554 0.039 0.000 2.833 310 T HA -0.119 4.232 4.350 0.001 0.000 0.269 310 T C 1.920 176.672 174.700 0.087 0.000 1.054 310 T CA 0.903 63.042 62.100 0.066 0.000 1.135 310 T CB -0.249 68.655 68.868 0.059 0.000 0.869 310 T HN 0.079 nan 8.240 nan 0.000 0.466 311 L N 1.223 122.472 121.223 0.042 0.000 2.005 311 L HA 0.001 4.342 4.340 0.001 0.000 0.207 311 L C 2.599 179.503 176.870 0.056 0.000 1.072 311 L CA 1.634 56.492 54.840 0.030 0.000 0.744 311 L CB -0.306 41.705 42.059 -0.080 0.000 0.895 311 L HN 0.048 nan 8.230 nan 0.000 0.433 312 R N -0.838 119.667 120.500 0.008 0.000 2.105 312 R HA -0.159 4.181 4.340 0.001 0.000 0.239 312 R C 2.356 178.673 176.300 0.028 0.000 1.135 312 R CA 1.423 57.524 56.100 0.002 0.000 0.967 312 R CB -0.520 29.775 30.300 -0.009 0.000 0.861 312 R HN 0.407 nan 8.270 nan 0.000 0.442 313 R N 0.064 120.598 120.500 0.058 0.000 2.070 313 R HA -0.133 4.208 4.340 0.001 0.000 0.233 313 R C 2.238 178.588 176.300 0.082 0.000 1.137 313 R CA 1.618 57.757 56.100 0.065 0.000 0.945 313 R CB -0.492 29.858 30.300 0.084 0.000 0.845 313 R HN 0.187 nan 8.270 nan 0.000 0.430 314 F N 1.765 121.700 119.950 -0.025 0.000 2.069 314 F HA -0.199 4.329 4.527 0.001 0.000 0.298 314 F C 1.992 177.741 175.800 -0.085 0.000 1.113 314 F CA 1.492 59.451 58.000 -0.067 0.000 1.214 314 F CB -0.405 38.542 39.000 -0.088 0.000 0.978 314 F HN -0.087 nan 8.300 nan 0.000 0.474 315 L N 0.154 121.318 121.223 -0.098 0.000 2.046 315 L HA -0.162 4.178 4.340 0.001 0.000 0.208 315 L C 2.787 179.545 176.870 -0.187 0.000 1.077 315 L CA 1.404 56.122 54.840 -0.203 0.000 0.747 315 L CB -1.607 40.433 42.059 -0.032 0.000 0.896 315 L HN 0.387 nan 8.230 nan 0.000 0.432 316 G N -0.656 108.083 108.800 -0.102 0.000 2.479 316 G HA2 -0.176 3.784 3.960 0.001 0.000 0.220 316 G HA3 -0.176 3.784 3.960 0.001 0.000 0.220 316 G C 1.364 176.206 174.900 -0.097 0.000 1.115 316 G CA 0.694 45.749 45.100 -0.075 0.000 0.757 316 G HN 0.517 nan 8.290 nan 0.000 0.560 317 G N -0.366 108.340 108.800 -0.156 0.000 3.141 317 G HA2 0.425 4.386 3.960 0.001 0.000 0.218 317 G HA3 0.425 4.386 3.960 0.001 0.000 0.218 317 G C 0.488 175.278 174.900 -0.184 0.000 1.170 317 G CA -0.432 44.581 45.100 -0.144 0.000 0.769 317 G HN 0.339 nan 8.290 nan 0.000 0.546 318 L N 0.248 121.338 121.223 -0.222 0.000 2.400 318 L HA 0.545 4.886 4.340 0.001 0.000 0.264 318 L C 1.250 178.088 176.870 -0.054 0.000 1.061 318 L CA -0.221 54.526 54.840 -0.155 0.000 0.799 318 L CB 1.958 43.901 42.059 -0.194 0.000 1.240 318 L HN 0.149 nan 8.230 nan 0.000 0.461 319 S N -0.678 115.022 115.700 0.001 0.000 2.702 319 S HA 0.211 4.681 4.470 0.001 0.000 0.257 319 S C 0.419 175.004 174.600 -0.026 0.000 0.981 319 S CA -0.439 57.754 58.200 -0.012 0.000 1.414 319 S CB 0.114 63.299 63.200 -0.025 0.000 1.239 319 S HN 0.508 nan 8.310 nan 0.000 0.676 320 L N 0.925 122.135 121.223 -0.022 0.000 2.906 320 L HA 0.576 4.916 4.340 0.001 0.000 0.255 320 L C -1.164 175.452 176.870 -0.423 0.000 1.166 320 L CA 0.173 54.896 54.840 -0.195 0.000 0.977 320 L CB 0.472 42.386 42.059 -0.241 0.000 1.313 320 L HN 0.252 nan 8.230 nan 0.000 0.549 321 F N -0.500 119.423 119.950 -0.044 0.000 2.507 321 F HA 0.316 4.843 4.527 0.001 0.000 0.328 321 F C 0.430 176.212 175.800 -0.030 0.000 1.136 321 F CA -0.566 57.419 58.000 -0.025 0.000 0.930 321 F CB 1.922 40.912 39.000 -0.017 0.000 1.166 321 F HN -0.295 nan 8.300 nan 0.000 0.436 322 T N 4.617 119.232 114.554 0.102 0.000 2.771 322 T HA 0.286 4.637 4.350 0.001 0.000 0.291 322 T C -0.436 174.312 174.700 0.080 0.000 0.954 322 T CA -0.375 61.761 62.100 0.060 0.000 1.045 322 T CB 0.882 69.761 68.868 0.018 0.000 0.917 322 T HN 0.366 nan 8.240 nan 0.000 0.484 323 L N 4.476 125.734 121.223 0.059 0.000 2.407 323 L HA 0.566 4.906 4.340 0.001 0.000 0.282 323 L C -0.018 176.878 176.870 0.044 0.000 1.110 323 L CA 0.475 55.349 54.840 0.056 0.000 0.863 323 L CB -1.235 40.847 42.059 0.039 0.000 1.207 323 L HN 0.850 nan 8.230 nan 0.000 0.454 324 A N 4.253 127.102 122.820 0.049 0.000 2.586 324 A HA 0.616 4.937 4.320 0.001 0.000 0.291 324 A C -0.928 176.677 177.584 0.035 0.000 1.062 324 A CA -0.887 51.171 52.037 0.035 0.000 0.666 324 A CB 0.841 19.856 19.000 0.024 0.000 1.281 324 A HN 0.519 nan 8.150 nan 0.000 0.421 325 E N 0.599 120.814 120.200 0.026 0.000 2.376 325 E HA 0.565 4.916 4.350 0.001 0.000 0.254 325 E C 0.399 177.008 176.600 0.015 0.000 1.213 325 E CA 0.556 56.971 56.400 0.026 0.000 0.945 325 E CB 1.060 30.775 29.700 0.024 0.000 1.057 325 E HN 1.165 nan 8.360 nan 0.000 0.479 326 S N -1.490 114.219 115.700 0.015 0.000 4.024 326 S HA -0.116 4.355 4.470 0.001 0.000 0.651 326 S C -1.169 173.396 174.600 -0.057 0.000 1.390 326 S CA 0.483 58.671 58.200 -0.019 0.000 1.539 326 S CB -0.584 62.598 63.200 -0.030 0.000 0.334 326 S HN 0.608 nan 8.310 nan 0.000 1.574 327 L N -2.283 118.859 121.223 -0.136 0.000 3.041 327 L HA 0.863 5.204 4.340 0.001 0.000 0.278 327 L C 1.010 177.622 176.870 -0.430 0.000 1.051 327 L CA 0.154 54.855 54.840 -0.231 0.000 0.957 327 L CB 0.674 42.591 42.059 -0.236 0.000 1.538 327 L HN 2.114 nan 8.230 nan 0.000 0.393 328 G N -1.394 106.971 108.800 -0.726 0.000 2.234 328 G HA2 -0.012 3.948 3.960 0.001 0.000 0.235 328 G HA3 -0.012 3.948 3.960 0.001 0.000 0.235 328 G C 0.486 175.111 174.900 -0.457 0.000 0.997 328 G CA 0.190 44.596 45.100 -1.157 0.000 0.623 328 G HN 1.453 nan 8.290 nan 0.000 0.514 329 G N -0.444 108.196 108.800 -0.267 0.000 2.599 329 G HA2 0.571 4.531 3.960 0.001 0.000 0.264 329 G HA3 0.571 4.531 3.960 0.001 0.000 0.264 329 G C 1.432 176.248 174.900 -0.140 0.000 1.200 329 G CA 0.761 45.758 45.100 -0.170 0.000 0.896 329 G HN 1.282 nan 8.290 nan 0.000 0.536 330 V N -1.693 118.110 119.914 -0.184 0.000 2.759 330 V HA 0.043 4.163 4.120 0.001 0.000 0.256 330 V C 1.030 177.061 176.094 -0.105 0.000 1.080 330 V CA 1.554 63.763 62.300 -0.153 0.000 1.101 330 V CB -0.946 30.745 31.823 -0.218 0.000 0.698 330 V HN 0.690 nan 8.190 nan 0.000 0.477 331 E N 1.372 121.511 120.200 -0.102 0.000 2.266 331 E HA 0.312 4.663 4.350 0.001 0.000 0.277 331 E C -0.609 175.931 176.600 -0.100 0.000 1.018 331 E CA -0.395 55.945 56.400 -0.100 0.000 0.840 331 E CB 1.606 31.257 29.700 -0.082 0.000 1.082 331 E HN 0.259 nan 8.360 nan 0.000 0.395 332 S N 2.667 118.271 115.700 -0.160 0.000 2.505 332 S HA 0.351 4.821 4.470 0.001 0.000 0.276 332 S C 0.123 174.699 174.600 -0.041 0.000 1.274 332 S CA -0.476 57.628 58.200 -0.160 0.000 1.053 332 S CB 0.064 62.950 63.200 -0.523 0.000 0.919 332 S HN 0.360 nan 8.310 nan 0.000 0.490 333 L N 3.586 124.878 121.223 0.114 0.000 2.323 333 L HA 0.719 5.059 4.340 0.001 0.000 0.265 333 L C -0.450 176.581 176.870 0.268 0.000 1.012 333 L CA -0.752 54.183 54.840 0.159 0.000 0.820 333 L CB 1.634 43.733 42.059 0.066 0.000 1.334 333 L HN 0.521 nan 8.230 nan 0.000 0.427 334 I N 0.836 121.532 120.570 0.210 0.000 2.722 334 I HA 0.584 4.754 4.170 0.001 0.000 0.295 334 I C -1.070 175.111 176.117 0.105 0.000 1.161 334 I CA 0.017 61.413 61.300 0.160 0.000 1.032 334 I CB 2.227 40.306 38.000 0.131 0.000 1.244 334 I HN 0.817 nan 8.210 nan 0.000 0.421 335 S N 4.700 120.451 115.700 0.086 0.000 2.564 335 S HA 0.430 4.901 4.470 0.001 0.000 0.274 335 S C -1.074 173.587 174.600 0.102 0.000 1.124 335 S CA -0.699 57.554 58.200 0.087 0.000 0.869 335 S CB 1.661 64.904 63.200 0.071 0.000 1.105 335 S HN 0.764 nan 8.310 nan 0.000 0.472 336 H N 1.446 120.517 119.070 0.002 0.000 2.690 336 H HA 0.481 5.038 4.556 0.001 0.000 0.280 336 H C 1.254 176.586 175.328 0.008 0.000 1.138 336 H CA -0.176 55.863 56.048 -0.015 0.000 1.241 336 H CB 0.923 30.680 29.762 -0.009 0.000 1.394 336 H HN 0.881 nan 8.280 nan 0.000 0.489 337 A N 4.580 127.295 122.820 -0.175 0.000 1.915 337 A HA -0.314 4.007 4.320 0.001 0.000 0.220 337 A C 2.472 179.937 177.584 -0.198 0.000 1.198 337 A CA 2.160 54.139 52.037 -0.096 0.000 0.647 337 A CB -0.956 18.001 19.000 -0.072 0.000 0.825 337 A HN 0.788 nan 8.150 nan 0.000 0.456 338 A N -2.124 120.397 122.820 -0.499 0.000 1.940 338 A HA -0.095 4.225 4.320 0.001 0.000 0.219 338 A C 2.255 179.707 177.584 -0.220 0.000 1.176 338 A CA 2.410 54.225 52.037 -0.370 0.000 0.631 338 A CB -0.911 17.840 19.000 -0.415 0.000 0.814 338 A HN 0.465 nan 8.150 nan 0.000 0.446 339 T N -1.379 113.035 114.554 -0.234 0.000 3.037 339 T HA 0.245 4.595 4.350 0.001 0.000 0.252 339 T C 1.572 176.289 174.700 0.028 0.000 1.073 339 T CA 1.109 63.245 62.100 0.060 0.000 1.091 339 T CB -0.072 69.018 68.868 0.370 0.000 0.935 339 T HN 0.436 nan 8.240 nan 0.000 0.488 340 M N -0.202 119.395 119.600 -0.005 0.000 2.940 340 M HA 0.172 4.652 4.480 0.001 0.000 0.162 340 M C 2.448 178.722 176.300 -0.043 0.000 1.557 340 M CA 0.472 55.770 55.300 -0.002 0.000 1.498 340 M CB -0.639 31.978 32.600 0.028 0.000 0.812 340 M HN -0.136 nan 8.290 nan 0.000 0.520 341 T N 0.767 115.300 114.554 -0.036 0.000 2.624 341 T HA -0.214 4.136 4.350 0.001 0.000 0.266 341 T C 1.061 175.558 174.700 -0.338 0.000 1.050 341 T CA 1.620 63.639 62.100 -0.134 0.000 1.163 341 T CB -0.690 68.184 68.868 0.009 0.000 0.861 341 T HN 0.393 nan 8.240 nan 0.000 0.443 342 H N -0.415 118.571 119.070 -0.139 0.000 2.475 342 H HA 0.601 5.157 4.556 0.001 0.000 0.276 342 H C 1.657 176.902 175.328 -0.137 0.000 1.126 342 H CA 0.070 56.025 56.048 -0.155 0.000 1.023 342 H CB 0.136 29.797 29.762 -0.170 0.000 1.669 342 H HN 0.354 nan 8.280 nan 0.000 0.573 343 A N 0.824 123.620 122.820 -0.040 0.000 2.216 343 A HA -0.014 4.307 4.320 0.001 0.000 0.214 343 A C 2.397 179.953 177.584 -0.047 0.000 1.160 343 A CA 1.119 53.132 52.037 -0.039 0.000 0.725 343 A CB -0.476 18.506 19.000 -0.031 0.000 0.784 343 A HN 0.458 nan 8.150 nan 0.000 0.472 344 G N -1.499 107.258 108.800 -0.072 0.000 2.985 344 G HA2 0.328 4.289 3.960 0.001 0.000 0.209 344 G HA3 0.328 4.289 3.960 0.001 0.000 0.209 344 G C 0.418 175.272 174.900 -0.076 0.000 1.165 344 G CA -0.140 44.913 45.100 -0.078 0.000 0.776 344 G HN 0.444 nan 8.290 nan 0.000 0.541 345 M N 0.738 120.299 119.600 -0.065 0.000 2.537 345 M HA 0.622 5.103 4.480 0.001 0.000 0.324 345 M C 0.234 176.504 176.300 -0.050 0.000 1.187 345 M CA -0.619 54.640 55.300 -0.068 0.000 0.993 345 M CB 2.183 34.743 32.600 -0.067 0.000 1.666 345 M HN 0.041 nan 8.290 nan 0.000 0.461 346 A N 3.495 126.287 122.820 -0.047 0.000 2.425 346 A HA 0.366 4.687 4.320 0.001 0.000 0.249 346 A C -2.043 175.519 177.584 -0.037 0.000 1.084 346 A CA -1.298 50.719 52.037 -0.034 0.000 0.781 346 A CB -0.447 18.536 19.000 -0.028 0.000 1.019 346 A HN 0.656 nan 8.150 nan 0.000 0.490 347 P HA -0.234 nan 4.420 nan 0.000 0.218 347 P C 0.765 178.045 177.300 -0.034 0.000 1.154 347 P CA 1.981 65.063 63.100 -0.030 0.000 0.872 347 P CB 0.163 31.852 31.700 -0.017 0.000 0.790 348 E N -0.644 119.540 120.200 -0.028 0.000 2.150 348 E HA -0.067 4.283 4.350 0.001 0.000 0.193 348 E C 2.118 178.697 176.600 -0.035 0.000 0.985 348 E CA 1.291 57.675 56.400 -0.026 0.000 0.814 348 E CB -1.205 28.484 29.700 -0.018 0.000 0.752 348 E HN 0.194 nan 8.360 nan 0.000 0.466 349 A N 1.299 124.093 122.820 -0.042 0.000 1.902 349 A HA -0.177 4.143 4.320 0.001 0.000 0.217 349 A C 2.080 179.620 177.584 -0.074 0.000 1.181 349 A CA 1.421 53.425 52.037 -0.055 0.000 0.623 349 A CB -0.327 18.636 19.000 -0.063 0.000 0.818 349 A HN 0.067 nan 8.150 nan 0.000 0.443 350 R N -0.581 119.871 120.500 -0.082 0.000 2.080 350 R HA -0.132 4.208 4.340 0.001 0.000 0.236 350 R C 2.553 178.787 176.300 -0.110 0.000 1.137 350 R CA 1.341 57.371 56.100 -0.117 0.000 0.943 350 R CB -0.607 29.622 30.300 -0.117 0.000 0.846 350 R HN 0.509 nan 8.270 nan 0.000 0.431 351 A N 1.391 124.166 122.820 -0.075 0.000 1.917 351 A HA -0.206 4.114 4.320 0.001 0.000 0.219 351 A C 2.411 179.967 177.584 -0.047 0.000 1.182 351 A CA 1.982 53.986 52.037 -0.054 0.000 0.633 351 A CB -0.746 18.234 19.000 -0.034 0.000 0.819 351 A HN 0.452 nan 8.150 nan 0.000 0.448 352 A N -0.271 122.524 122.820 -0.043 0.000 1.908 352 A HA 0.132 4.452 4.320 0.001 0.000 0.218 352 A C 2.358 179.922 177.584 -0.033 0.000 1.181 352 A CA 2.084 54.103 52.037 -0.029 0.000 0.627 352 A CB -0.950 18.035 19.000 -0.025 0.000 0.818 352 A HN 1.232 nan 8.150 nan 0.000 0.445 353 A N -1.722 121.059 122.820 -0.064 0.000 2.239 353 A HA 0.392 4.712 4.320 0.001 0.000 0.209 353 A C 1.728 179.253 177.584 -0.098 0.000 1.171 353 A CA 1.227 53.216 52.037 -0.080 0.000 0.768 353 A CB -1.139 17.779 19.000 -0.137 0.000 0.790 353 A HN 2.008 nan 8.150 nan 0.000 0.478 354 G N -1.098 107.652 108.800 -0.082 0.000 2.149 354 G HA2 -0.214 3.747 3.960 0.001 0.000 0.235 354 G HA3 -0.214 3.747 3.960 0.001 0.000 0.235 354 G C -0.044 174.776 174.900 -0.133 0.000 1.018 354 G CA 0.276 45.330 45.100 -0.077 0.000 0.728 354 G HN 0.483 nan 8.290 nan 0.000 0.508 355 I N 1.749 122.219 120.570 -0.166 0.000 2.328 355 I HA 0.402 4.572 4.170 0.001 0.000 0.287 355 I C 0.816 176.849 176.117 -0.141 0.000 1.012 355 I CA -0.500 60.669 61.300 -0.218 0.000 1.195 355 I CB 1.671 39.446 38.000 -0.375 0.000 1.350 355 I HN 0.182 nan 8.210 nan 0.000 0.464 356 S N 4.747 120.394 115.700 -0.090 0.000 2.564 356 S HA 0.111 4.581 4.470 0.001 0.000 0.278 356 S C 1.220 175.791 174.600 -0.049 0.000 1.333 356 S CA -0.432 57.744 58.200 -0.040 0.000 1.048 356 S CB 0.769 63.977 63.200 0.015 0.000 0.900 356 S HN 0.547 nan 8.310 nan 0.000 0.505 357 E N 2.281 122.476 120.200 -0.009 0.000 2.463 357 E HA -0.065 4.286 4.350 0.001 0.000 0.201 357 E C 1.257 177.971 176.600 0.189 0.000 1.045 357 E CA 1.094 57.520 56.400 0.044 0.000 0.872 357 E CB -0.249 29.483 29.700 0.053 0.000 0.797 357 E HN 0.813 nan 8.360 nan 0.000 0.538 358 T N -2.095 112.526 114.554 0.111 0.000 3.339 358 T HA 0.273 4.624 4.350 0.001 0.000 0.292 358 T C 0.148 174.869 174.700 0.035 0.000 1.012 358 T CA -0.555 61.616 62.100 0.119 0.000 0.937 358 T CB -0.324 68.572 68.868 0.047 0.000 1.164 358 T HN -0.090 nan 8.240 nan 0.000 0.509 359 L N 2.134 123.363 121.223 0.010 0.000 2.331 359 L HA 0.642 4.983 4.340 0.001 0.000 0.278 359 L C -0.955 175.849 176.870 -0.110 0.000 1.106 359 L CA -0.451 54.346 54.840 -0.072 0.000 0.824 359 L CB 0.603 42.621 42.059 -0.069 0.000 1.142 359 L HN 0.325 nan 8.230 nan 0.000 0.443 360 L N 5.790 126.819 121.223 -0.323 0.000 2.362 360 L HA 0.591 4.932 4.340 0.001 0.000 0.275 360 L C -0.295 176.435 176.870 -0.234 0.000 0.998 360 L CA -0.649 53.999 54.840 -0.320 0.000 0.820 360 L CB 1.768 43.470 42.059 -0.595 0.000 1.270 360 L HN 0.628 nan 8.230 nan 0.000 0.415 361 R N 3.477 123.949 120.500 -0.048 0.000 2.460 361 R HA 0.699 5.040 4.340 0.001 0.000 0.303 361 R C -1.279 175.083 176.300 0.102 0.000 0.968 361 R CA -0.544 55.589 56.100 0.055 0.000 0.889 361 R CB 1.360 31.708 30.300 0.080 0.000 1.123 361 R HN 0.593 nan 8.270 nan 0.000 0.455 362 I N 2.150 122.822 120.570 0.171 0.000 2.406 362 I HA 0.139 4.309 4.170 0.001 0.000 0.290 362 I C -0.269 175.973 176.117 0.208 0.000 0.999 362 I CA -0.470 60.959 61.300 0.216 0.000 1.124 362 I CB 2.167 40.323 38.000 0.260 0.000 1.289 362 I HN 0.508 nan 8.210 nan 0.000 0.441 363 S N 4.697 120.505 115.700 0.180 0.000 2.423 363 S HA 0.344 4.815 4.470 0.001 0.000 0.317 363 S C -0.085 174.613 174.600 0.162 0.000 1.065 363 S CA -0.501 57.764 58.200 0.108 0.000 1.111 363 S CB 0.214 63.418 63.200 0.008 0.000 0.968 363 S HN 0.584 nan 8.310 nan 0.000 0.474 364 T N 4.827 119.495 114.554 0.191 0.000 2.814 364 T HA 0.470 4.821 4.350 0.001 0.000 0.297 364 T C 0.938 175.700 174.700 0.103 0.000 0.956 364 T CA -0.324 61.885 62.100 0.182 0.000 1.123 364 T CB 1.049 70.034 68.868 0.195 0.000 0.902 364 T HN 0.711 nan 8.240 nan 0.000 0.528 365 G N 1.272 110.087 108.800 0.024 0.000 2.532 365 G HA2 0.534 4.494 3.960 0.001 0.000 0.291 365 G HA3 0.534 4.494 3.960 0.001 0.000 0.291 365 G C 0.636 175.525 174.900 -0.018 0.000 1.349 365 G CA -0.981 44.105 45.100 -0.023 0.000 1.038 365 G HN 0.894 nan 8.290 nan 0.000 0.518 366 I N -2.003 118.545 120.570 -0.037 0.000 3.884 366 I HA 0.396 4.567 4.170 0.001 0.000 0.330 366 I C 0.042 176.135 176.117 -0.040 0.000 1.451 366 I CA -0.428 60.857 61.300 -0.026 0.000 1.165 366 I CB -0.035 37.951 38.000 -0.023 0.000 1.097 366 I HN 0.131 nan 8.210 nan 0.000 0.404 367 E N 1.721 121.881 120.200 -0.067 0.000 2.766 367 E HA 0.052 4.402 4.350 0.001 0.000 0.261 367 E C -0.331 176.239 176.600 -0.051 0.000 1.427 367 E CA -0.175 56.181 56.400 -0.074 0.000 1.085 367 E CB 0.296 29.922 29.700 -0.122 0.000 1.074 367 E HN 0.359 nan 8.360 nan 0.000 0.651 368 D N -0.979 119.392 120.400 -0.048 0.000 2.383 368 D HA 0.126 4.766 4.640 0.001 0.000 0.252 368 D C 1.128 177.413 176.300 -0.025 0.000 1.166 368 D CA 0.394 54.376 54.000 -0.030 0.000 0.879 368 D CB 0.922 41.706 40.800 -0.027 0.000 1.164 368 D HN 0.398 nan 8.370 nan 0.000 0.462 369 G N 3.363 112.160 108.800 -0.006 0.000 2.514 369 G HA2 -0.329 3.632 3.960 0.001 0.000 0.217 369 G HA3 -0.329 3.632 3.960 0.001 0.000 0.217 369 G C 1.159 176.059 174.900 0.000 0.000 1.198 369 G CA 0.646 45.752 45.100 0.010 0.000 0.780 369 G HN 0.693 nan 8.290 nan 0.000 0.565 370 E N 0.336 120.532 120.200 -0.008 0.000 2.130 370 E HA -0.159 4.192 4.350 0.001 0.000 0.196 370 E C 2.124 178.705 176.600 -0.032 0.000 0.998 370 E CA 1.058 57.446 56.400 -0.021 0.000 0.806 370 E CB -0.139 29.552 29.700 -0.014 0.000 0.738 370 E HN 0.334 nan 8.360 nan 0.000 0.459 371 D N 0.628 121.011 120.400 -0.029 0.000 2.117 371 D HA -0.115 4.525 4.640 0.001 0.000 0.197 371 D C 2.108 178.390 176.300 -0.031 0.000 0.987 371 D CA 0.785 54.764 54.000 -0.036 0.000 0.829 371 D CB -0.019 40.754 40.800 -0.047 0.000 0.961 371 D HN 0.162 nan 8.370 nan 0.000 0.460 372 L N 0.140 121.351 121.223 -0.020 0.000 2.056 372 L HA -0.120 4.221 4.340 0.001 0.000 0.207 372 L C 2.536 179.480 176.870 0.124 0.000 1.078 372 L CA 0.539 55.411 54.840 0.052 0.000 0.749 372 L CB -0.228 41.868 42.059 0.062 0.000 0.901 372 L HN -0.012 nan 8.230 nan 0.000 0.433 373 I N 0.021 120.581 120.570 -0.017 0.000 2.202 373 I HA -0.257 3.913 4.170 0.001 0.000 0.242 373 I C 2.779 178.707 176.117 -0.315 0.000 1.091 373 I CA 1.287 62.444 61.300 -0.239 0.000 1.368 373 I CB -0.401 37.443 38.000 -0.261 0.000 1.058 373 I HN 0.158 nan 8.210 nan 0.000 0.410 374 A N 0.122 122.847 122.820 -0.158 0.000 1.908 374 A HA -0.333 3.987 4.320 0.001 0.000 0.218 374 A C 2.038 179.585 177.584 -0.063 0.000 1.181 374 A CA 2.443 54.415 52.037 -0.108 0.000 0.627 374 A CB -0.888 18.080 19.000 -0.055 0.000 0.818 374 A HN 0.465 nan 8.150 nan 0.000 0.445 375 D N -0.250 120.144 120.400 -0.011 0.000 2.123 375 D HA -0.137 4.504 4.640 0.001 0.000 0.196 375 D C 1.815 178.112 176.300 -0.005 0.000 0.992 375 D CA 1.356 55.374 54.000 0.031 0.000 0.833 375 D CB -0.238 40.641 40.800 0.132 0.000 0.954 375 D HN 0.436 nan 8.370 nan 0.000 0.455 376 L N 0.258 121.479 121.223 -0.004 0.000 2.083 376 L HA -0.135 4.205 4.340 0.001 0.000 0.209 376 L C 2.563 179.502 176.870 0.115 0.000 1.083 376 L CA 0.949 55.770 54.840 -0.032 0.000 0.752 376 L CB -0.464 41.625 42.059 0.051 0.000 0.899 376 L HN 0.080 nan 8.230 nan 0.000 0.433 377 E N 0.644 120.882 120.200 0.063 0.000 2.065 377 E HA -0.234 4.116 4.350 0.001 0.000 0.201 377 E C 1.898 178.615 176.600 0.196 0.000 1.016 377 E CA 1.667 58.193 56.400 0.210 0.000 0.818 377 E CB -0.354 29.379 29.700 0.054 0.000 0.749 377 E HN 0.555 nan 8.360 nan 0.000 0.453 378 N N -0.088 118.654 118.700 0.069 0.000 2.223 378 N HA -0.108 4.633 4.740 0.001 0.000 0.185 378 N C 1.841 177.359 175.510 0.014 0.000 1.016 378 N CA 1.131 54.206 53.050 0.042 0.000 0.863 378 N CB -0.907 37.577 38.487 -0.005 0.000 0.983 378 N HN 0.230 nan 8.380 nan 0.000 0.429 379 G N 0.299 109.036 108.800 -0.105 0.000 2.421 379 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 379 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 379 G C 1.350 176.342 174.900 0.154 0.000 1.171 379 G CA 0.282 45.176 45.100 -0.343 0.000 0.775 379 G HN 0.273 nan 8.290 nan 0.000 0.543 380 F N 0.896 121.115 119.950 0.448 0.000 2.134 380 F HA 0.009 4.536 4.527 0.001 0.000 0.299 380 F C 3.035 178.954 175.800 0.199 0.000 1.097 380 F CA 1.007 59.232 58.000 0.376 0.000 1.264 380 F CB -0.053 39.104 39.000 0.261 0.000 1.001 380 F HN -0.032 nan 8.300 nan 0.000 0.479 381 R N 0.260 120.959 120.500 0.332 0.000 2.119 381 R HA -0.222 4.118 4.340 0.001 0.000 0.246 381 R C 2.346 178.738 176.300 0.153 0.000 1.146 381 R CA 1.436 57.651 56.100 0.193 0.000 0.962 381 R CB -0.836 29.544 30.300 0.133 0.000 0.863 381 R HN 0.318 nan 8.270 nan 0.000 0.442 382 A N 1.022 123.929 122.820 0.145 0.000 1.930 382 A HA 0.062 4.383 4.320 0.001 0.000 0.215 382 A C 2.383 180.051 177.584 0.139 0.000 1.176 382 A CA 1.114 53.215 52.037 0.107 0.000 0.632 382 A CB -0.423 18.614 19.000 0.062 0.000 0.819 382 A HN 0.362 nan 8.150 nan 0.000 0.445 383 A N 0.733 123.687 122.820 0.222 0.000 1.917 383 A HA -0.259 4.061 4.320 0.001 0.000 0.219 383 A C 2.017 179.694 177.584 0.155 0.000 1.182 383 A CA 1.935 54.110 52.037 0.231 0.000 0.633 383 A CB -0.659 18.552 19.000 0.351 0.000 0.819 383 A HN 0.584 nan 8.150 nan 0.000 0.448 384 N N 0.405 119.195 118.700 0.150 0.000 2.047 384 N HA -0.111 4.630 4.740 0.001 0.000 0.193 384 N C 0.698 176.250 175.510 0.072 0.000 1.055 384 N CA 1.409 54.517 53.050 0.096 0.000 0.847 384 N CB -0.604 37.935 38.487 0.087 0.000 1.038 384 N HN 0.659 nan 8.380 nan 0.000 0.427 385 K N 2.076 122.518 120.400 0.069 0.000 2.490 385 K HA -0.068 4.252 4.320 0.001 0.000 0.264 385 K C 0.659 177.286 176.600 0.044 0.000 1.027 385 K CA 0.526 56.844 56.287 0.051 0.000 1.139 385 K CB -0.426 32.104 32.500 0.050 0.000 0.792 385 K HN 0.205 nan 8.250 nan 0.000 0.479 386 G N 0.000 108.820 108.800 0.033 0.000 5.446 386 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 386 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 386 G CA 0.000 45.117 45.100 0.028 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925