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 2a0m_1_A DATA FIRST_RESID 13 DATA SEQUENCE TDDPRLLSLF SAQREEDADI VIIGFPYDEG CVRNGGRAGA KKGPAAFRFF DATA SEQUENCE LQRLGSVNNL ELNVDASHLK LYDAGDITAS TLEEAHEKLE SKVFTVLARG DATA SEQUENCE AFPFVIGGGN DQSAPNGRAM LRAFPGDVGV INVDSHLDVR PPLQDGRVHS DATA SEQUENCE GTPFRQLLEE SSFSGKRFVE FACQGSQCGA LHAQYVRDHQ GHLMWLSEVR DATA SEQUENCE KKGAVAALED AFGLTGKNTF FSFDVDSLKS SDMPGVSCPA AVGLSAQEAF DATA SEQUENCE DMCFLAGKTP TVMMMDMSEL NPLVEEYRSP RVAVYMFYHF VLGFATRP 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.699 174.700 -0.002 0.000 1.109 13 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 13 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 14 D N -0.624 119.774 120.400 -0.002 0.000 2.395 14 D HA 0.306 4.945 4.640 -0.002 0.000 0.226 14 D C 0.016 176.315 176.300 -0.001 0.000 1.146 14 D CA 0.027 54.026 54.000 -0.001 0.000 0.830 14 D CB 0.087 40.887 40.800 -0.000 0.000 0.958 14 D HN 0.584 nan 8.370 nan 0.000 0.501 15 D N 0.972 121.371 120.400 -0.003 0.000 3.449 15 D HA 0.131 4.769 4.640 -0.002 0.000 0.262 15 D C -2.740 173.558 176.300 -0.003 0.000 1.343 15 D CA -1.052 52.946 54.000 -0.003 0.000 0.787 15 D CB 0.870 41.668 40.800 -0.003 0.000 1.412 15 D HN -0.044 nan 8.370 nan 0.000 0.652 16 P HA 0.220 nan 4.420 nan 0.000 0.268 16 P C -0.019 177.288 177.300 0.011 0.000 1.204 16 P CA -0.023 63.079 63.100 0.004 0.000 0.768 16 P CB 1.369 33.069 31.700 0.001 0.000 0.842 17 R N 1.203 121.712 120.500 0.015 0.000 3.084 17 R HA 0.436 4.774 4.340 -0.002 0.000 0.234 17 R C 1.875 178.216 176.300 0.068 0.000 1.433 17 R CA -1.084 55.029 56.100 0.021 0.000 1.053 17 R CB 0.174 30.459 30.300 -0.025 0.000 1.449 17 R HN 0.220 nan 8.270 nan 0.000 0.505 18 L N 1.057 122.338 121.223 0.096 0.000 2.137 18 L HA -0.249 4.090 4.340 -0.002 0.000 0.213 18 L C 2.377 179.429 176.870 0.303 0.000 1.085 18 L CA 1.026 55.986 54.840 0.200 0.000 0.760 18 L CB -0.458 41.755 42.059 0.258 0.000 0.893 18 L HN 0.477 nan 8.230 nan 0.000 0.434 19 L N 0.168 121.507 121.223 0.194 0.000 2.079 19 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 19 L C 2.792 179.816 176.870 0.256 0.000 1.081 19 L CA 2.256 57.203 54.840 0.177 0.000 0.752 19 L CB -0.700 41.350 42.059 -0.015 0.000 0.896 19 L HN 0.402 nan 8.230 nan 0.000 0.433 20 S N -1.235 114.554 115.700 0.149 0.000 2.442 20 S HA -0.152 4.317 4.470 -0.002 0.000 0.236 20 S C 1.855 176.522 174.600 0.112 0.000 1.007 20 S CA 1.291 59.555 58.200 0.106 0.000 0.965 20 S CB -0.874 62.357 63.200 0.052 0.000 0.773 20 S HN 0.558 nan 8.310 nan 0.000 0.504 21 L N -0.570 120.724 121.223 0.119 0.000 2.554 21 L HA 0.273 4.611 4.340 -0.002 0.000 0.226 21 L C 0.191 177.004 176.870 -0.095 0.000 1.137 21 L CA 0.164 54.996 54.840 -0.013 0.000 0.863 21 L CB -0.466 41.535 42.059 -0.098 0.000 0.985 21 L HN 0.238 nan 8.230 nan 0.000 0.451 22 F N 0.503 120.481 119.950 0.047 0.000 2.659 22 F HA 0.024 4.550 4.527 -0.002 0.000 0.360 22 F C 1.706 177.534 175.800 0.047 0.000 1.218 22 F CA -0.134 57.893 58.000 0.045 0.000 1.317 22 F CB -0.293 38.707 39.000 0.001 0.000 1.697 22 F HN 0.032 nan 8.300 nan 0.000 0.637 23 S N -0.409 115.366 115.700 0.126 0.000 2.511 23 S HA 0.378 4.846 4.470 -0.002 0.000 0.214 23 S C 0.957 175.629 174.600 0.121 0.000 0.997 23 S CA -0.093 58.171 58.200 0.108 0.000 0.908 23 S CB 0.094 63.337 63.200 0.070 0.000 0.803 23 S HN 0.280 nan 8.310 nan 0.000 0.504 24 A N 1.893 124.808 122.820 0.159 0.000 2.396 24 A HA 0.383 4.702 4.320 -0.002 0.000 0.279 24 A C 1.055 178.804 177.584 0.274 0.000 1.165 24 A CA -0.482 51.674 52.037 0.198 0.000 0.824 24 A CB 0.122 19.262 19.000 0.233 0.000 1.100 24 A HN 0.515 nan 8.150 nan 0.000 0.516 25 Q N 1.023 120.933 119.800 0.184 0.000 2.172 25 Q HA -0.041 4.298 4.340 -0.002 0.000 0.200 25 Q C 0.242 176.379 176.000 0.229 0.000 0.964 25 Q CA 0.853 56.768 55.803 0.186 0.000 0.855 25 Q CB 0.094 28.897 28.738 0.109 0.000 0.918 25 Q HN 0.664 nan 8.270 nan 0.000 0.444 26 R N 0.215 120.786 120.500 0.118 0.000 2.637 26 R HA 0.156 4.494 4.340 -0.002 0.000 0.291 26 R C 0.353 176.454 176.300 -0.331 0.000 0.963 26 R CA -0.267 55.812 56.100 -0.035 0.000 0.901 26 R CB 0.911 31.190 30.300 -0.035 0.000 1.160 26 R HN 0.138 nan 8.270 nan 0.000 0.457 27 E N 1.900 121.636 120.200 -0.773 0.000 2.085 27 E HA -0.223 4.125 4.350 -0.002 0.000 0.194 27 E C 0.400 176.747 176.600 -0.423 0.000 0.994 27 E CA 1.609 57.341 56.400 -1.113 0.000 0.801 27 E CB 0.313 29.505 29.700 -0.846 0.000 0.743 27 E HN 0.585 nan 8.360 nan 0.000 0.453 28 E N 0.069 120.124 120.200 -0.242 0.000 2.409 28 E HA -0.146 4.203 4.350 -0.002 0.000 0.198 28 E C 1.125 177.681 176.600 -0.072 0.000 1.024 28 E CA 0.800 57.127 56.400 -0.121 0.000 0.861 28 E CB 0.127 29.778 29.700 -0.082 0.000 0.788 28 E HN 0.299 nan 8.360 nan 0.000 0.521 29 D N 0.285 120.641 120.400 -0.073 0.000 2.347 29 D HA 0.034 4.673 4.640 -0.002 0.000 0.213 29 D C 0.317 176.623 176.300 0.010 0.000 0.985 29 D CA 0.256 54.247 54.000 -0.015 0.000 0.879 29 D CB 0.157 40.961 40.800 0.007 0.000 0.919 29 D HN 0.072 nan 8.370 nan 0.000 0.526 30 A N 0.858 123.677 122.820 -0.001 0.000 2.327 30 A HA 0.171 4.490 4.320 -0.002 0.000 0.283 30 A C 0.907 178.522 177.584 0.051 0.000 1.127 30 A CA -0.483 51.578 52.037 0.041 0.000 0.810 30 A CB 0.873 19.927 19.000 0.090 0.000 1.066 30 A HN -0.153 nan 8.150 nan 0.000 0.492 31 D N 0.877 121.311 120.400 0.056 0.000 2.123 31 D HA 0.017 4.656 4.640 -0.002 0.000 0.200 31 D C 0.173 176.493 176.300 0.034 0.000 0.976 31 D CA 1.626 55.677 54.000 0.085 0.000 0.831 31 D CB 0.142 41.011 40.800 0.114 0.000 0.974 31 D HN 0.534 nan 8.370 nan 0.000 0.469 32 I N 0.952 121.525 120.570 0.004 0.000 2.466 32 I HA 0.173 4.342 4.170 -0.002 0.000 0.289 32 I C -0.861 175.361 176.117 0.176 0.000 1.026 32 I CA -0.692 60.655 61.300 0.078 0.000 1.078 32 I CB 3.027 41.012 38.000 -0.025 0.000 1.249 32 I HN -0.382 nan 8.210 nan 0.000 0.429 33 V N 7.080 127.140 119.914 0.244 0.000 2.409 33 V HA 0.440 4.558 4.120 -0.002 0.000 0.291 33 V C 0.093 176.367 176.094 0.299 0.000 1.020 33 V CA -0.519 61.943 62.300 0.269 0.000 0.848 33 V CB 1.768 33.708 31.823 0.196 0.000 0.990 33 V HN 0.475 nan 8.190 nan 0.000 0.430 34 I N 6.032 126.794 120.570 0.321 0.000 2.371 34 I HA 0.422 4.591 4.170 -0.002 0.000 0.290 34 I C -0.417 175.820 176.117 0.200 0.000 1.028 34 I CA -0.037 61.440 61.300 0.296 0.000 1.345 34 I CB 1.054 39.228 38.000 0.290 0.000 1.407 34 I HN 0.442 nan 8.210 nan 0.000 0.501 35 I N 5.281 125.921 120.570 0.117 0.000 2.436 35 I HA 0.422 4.591 4.170 -0.002 0.000 0.289 35 I C 0.499 176.635 176.117 0.033 0.000 1.010 35 I CA -0.476 60.871 61.300 0.078 0.000 1.098 35 I CB 1.914 39.949 38.000 0.058 0.000 1.266 35 I HN 0.574 nan 8.210 nan 0.000 0.434 36 G N 4.502 113.339 108.800 0.061 0.000 2.377 36 G HA2 0.512 4.471 3.960 -0.002 0.000 0.299 36 G HA3 0.512 4.471 3.960 -0.002 0.000 0.299 36 G C -1.251 173.741 174.900 0.153 0.000 1.150 36 G CA -0.157 44.973 45.100 0.050 0.000 0.847 36 G HN 0.476 nan 8.290 nan 0.000 0.501 37 F N 4.391 124.333 119.950 -0.012 0.000 2.550 37 F HA 0.424 4.950 4.527 -0.002 0.000 0.348 37 F C -2.066 173.756 175.800 0.035 0.000 1.219 37 F CA -2.963 55.098 58.000 0.101 0.000 1.203 37 F CB 2.394 41.455 39.000 0.102 0.000 1.436 37 F HN 0.245 nan 8.300 nan 0.000 0.541 38 P HA 0.124 nan 4.420 nan 0.000 0.225 38 P C -1.622 175.072 177.300 -1.011 0.000 1.813 38 P CA 0.319 63.069 63.100 -0.583 0.000 1.013 38 P CB -0.541 30.848 31.700 -0.519 0.000 1.961 39 Y N 0.952 121.017 120.300 -0.392 0.000 2.457 39 Y HA 0.294 4.843 4.550 -0.001 0.000 0.343 39 Y C 0.646 176.486 175.900 -0.099 0.000 0.994 39 Y CA -0.761 57.137 58.100 -0.336 0.000 1.031 39 Y CB 2.011 40.089 38.460 -0.637 0.000 1.246 39 Y HN 0.008 nan 8.280 nan 0.000 0.449 40 D N -0.830 119.615 120.400 0.076 0.000 2.556 40 D HA 0.023 4.661 4.640 -0.002 0.000 0.237 40 D C 0.978 177.328 176.300 0.083 0.000 1.296 40 D CA -0.118 53.934 54.000 0.087 0.000 0.807 40 D CB -0.032 40.795 40.800 0.044 0.000 1.084 40 D HN 0.690 nan 8.370 nan 0.000 0.510 41 E N 1.246 121.498 120.200 0.086 0.000 2.110 41 E HA -0.144 4.204 4.350 -0.002 0.000 0.193 41 E C 2.016 178.668 176.600 0.087 0.000 0.988 41 E CA 1.519 57.958 56.400 0.065 0.000 0.804 41 E CB -0.451 29.276 29.700 0.045 0.000 0.745 41 E HN 0.323 nan 8.360 nan 0.000 0.458 42 G N 0.569 109.449 108.800 0.134 0.000 2.442 42 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.219 42 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.219 42 G C 1.675 176.655 174.900 0.134 0.000 1.141 42 G CA 1.046 46.245 45.100 0.164 0.000 0.763 42 G HN 0.420 nan 8.290 nan 0.000 0.554 43 C N -0.182 119.181 119.300 0.105 0.000 2.436 43 C HA 0.003 4.461 4.460 -0.002 0.000 0.277 43 C C 3.031 178.041 174.990 0.033 0.000 1.241 43 C CA 0.658 59.716 59.018 0.067 0.000 1.721 43 C CB -1.019 26.756 27.740 0.058 0.000 2.043 43 C HN 0.285 nan 8.230 nan 0.000 0.472 44 V N 1.024 120.957 119.914 0.031 0.000 2.407 44 V HA -0.214 3.904 4.120 -0.002 0.000 0.248 44 V C 2.581 178.668 176.094 -0.010 0.000 1.055 44 V CA 1.804 64.110 62.300 0.010 0.000 1.049 44 V CB -0.705 31.127 31.823 0.014 0.000 0.662 44 V HN 0.509 nan 8.190 nan 0.000 0.455 45 R N 0.291 120.792 120.500 0.002 0.000 2.120 45 R HA -0.124 4.215 4.340 -0.002 0.000 0.234 45 R C 1.760 177.954 176.300 -0.175 0.000 1.123 45 R CA 1.400 57.480 56.100 -0.034 0.000 0.975 45 R CB -0.345 29.983 30.300 0.046 0.000 0.866 45 R HN 0.428 nan 8.270 nan 0.000 0.446 46 N N -0.082 118.518 118.700 -0.167 0.000 2.362 46 N HA 0.010 4.748 4.740 -0.002 0.000 0.204 46 N C 0.257 175.679 175.510 -0.146 0.000 1.166 46 N CA 0.646 53.520 53.050 -0.293 0.000 0.831 46 N CB 0.487 38.945 38.487 -0.049 0.000 1.008 46 N HN 0.329 nan 8.380 nan 0.000 0.472 47 G N -1.397 107.343 108.800 -0.099 0.000 2.153 47 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.252 47 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.252 47 G C 0.480 175.367 174.900 -0.022 0.000 0.994 47 G CA 0.259 45.328 45.100 -0.051 0.000 0.698 47 G HN 0.653 nan 8.290 nan 0.000 0.521 48 G N -1.024 107.766 108.800 -0.017 0.000 2.537 48 G HA2 0.629 4.588 3.960 -0.002 0.000 0.297 48 G HA3 0.629 4.588 3.960 -0.002 0.000 0.297 48 G C 0.084 174.988 174.900 0.007 0.000 1.310 48 G CA -0.984 44.115 45.100 -0.002 0.000 1.027 48 G HN 0.459 nan 8.290 nan 0.000 0.505 49 R N -0.134 120.374 120.500 0.015 0.000 2.297 49 R HA 0.508 4.847 4.340 -0.002 0.000 0.308 49 R C 0.377 176.688 176.300 0.020 0.000 1.029 49 R CA -0.352 55.758 56.100 0.017 0.000 0.929 49 R CB 1.431 31.744 30.300 0.021 0.000 1.046 49 R HN 0.571 nan 8.270 nan 0.000 0.461 50 A N 1.307 124.136 122.820 0.016 0.000 2.386 50 A HA 0.489 4.807 4.320 -0.002 0.000 0.246 50 A C 1.172 178.765 177.584 0.016 0.000 1.089 50 A CA 0.747 52.793 52.037 0.016 0.000 0.790 50 A CB 0.175 19.180 19.000 0.008 0.000 1.042 50 A HN 0.901 nan 8.150 nan 0.000 0.497 51 G N -1.565 107.242 108.800 0.013 0.000 2.813 51 G HA2 0.171 4.130 3.960 -0.002 0.000 0.194 51 G HA3 0.171 4.130 3.960 -0.002 0.000 0.194 51 G C 1.096 176.005 174.900 0.015 0.000 1.010 51 G CA 0.730 45.837 45.100 0.011 0.000 0.771 51 G HN 1.737 nan 8.290 nan 0.000 0.485 52 A N 1.416 124.252 122.820 0.027 0.000 2.121 52 A HA 0.147 4.465 4.320 -0.002 0.000 0.218 52 A C 2.049 179.639 177.584 0.010 0.000 1.154 52 A CA 2.182 54.241 52.037 0.037 0.000 0.679 52 A CB -0.539 18.498 19.000 0.063 0.000 0.795 52 A HN 0.844 nan 8.150 nan 0.000 0.458 53 K N -0.516 119.868 120.400 -0.027 0.000 2.360 53 K HA -0.076 4.242 4.320 -0.002 0.000 0.201 53 K C 0.960 177.499 176.600 -0.102 0.000 1.046 53 K CA 1.179 57.403 56.287 -0.105 0.000 0.945 53 K CB -0.010 32.398 32.500 -0.153 0.000 0.750 53 K HN 0.134 nan 8.250 nan 0.000 0.464 54 K N 0.794 121.166 120.400 -0.047 0.000 2.444 54 K HA 0.071 4.390 4.320 -0.002 0.000 0.193 54 K C 1.962 178.571 176.600 0.013 0.000 1.024 54 K CA 0.718 56.989 56.287 -0.028 0.000 1.077 54 K CB 0.391 32.881 32.500 -0.016 0.000 0.833 54 K HN 0.410 nan 8.250 nan 0.000 0.517 55 G N 3.056 111.872 108.800 0.026 0.000 2.459 55 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 55 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 55 G C -1.033 173.928 174.900 0.103 0.000 1.183 55 G CA 0.530 45.674 45.100 0.075 0.000 0.776 55 G HN 0.253 nan 8.290 nan 0.000 0.552 56 P HA -0.063 nan 4.420 nan 0.000 0.215 56 P C 2.184 179.556 177.300 0.121 0.000 1.153 56 P CA 2.084 65.222 63.100 0.064 0.000 0.853 56 P CB -0.177 31.518 31.700 -0.007 0.000 0.788 57 A N -0.039 122.818 122.820 0.061 0.000 1.902 57 A HA -0.099 4.219 4.320 -0.002 0.000 0.217 57 A C 2.347 179.991 177.584 0.099 0.000 1.181 57 A CA 2.129 54.199 52.037 0.055 0.000 0.623 57 A CB -1.618 17.385 19.000 0.005 0.000 0.818 57 A HN 0.190 nan 8.150 nan 0.000 0.443 58 A N -1.096 121.792 122.820 0.113 0.000 1.877 58 A HA -0.081 4.237 4.320 -0.002 0.000 0.216 58 A C 2.076 179.824 177.584 0.273 0.000 1.186 58 A CA 1.656 53.785 52.037 0.154 0.000 0.620 58 A CB -0.777 18.317 19.000 0.157 0.000 0.822 58 A HN 0.698 nan 8.150 nan 0.000 0.443 59 F N 0.626 120.656 119.950 0.133 0.000 2.095 59 F HA -0.194 4.331 4.527 -0.004 0.000 0.298 59 F C 2.458 178.311 175.800 0.087 0.000 1.104 59 F CA 2.055 60.136 58.000 0.135 0.000 1.232 59 F CB -0.196 38.866 39.000 0.104 0.000 0.987 59 F HN 0.103 nan 8.300 nan 0.000 0.475 60 R N -0.825 119.807 120.500 0.220 0.000 2.096 60 R HA -0.201 4.137 4.340 -0.002 0.000 0.235 60 R C 2.268 178.504 176.300 -0.107 0.000 1.127 60 R CA 1.709 57.826 56.100 0.027 0.000 0.968 60 R CB -0.955 29.367 30.300 0.036 0.000 0.861 60 R HN 0.403 nan 8.270 nan 0.000 0.440 61 F N 0.550 120.367 119.950 -0.221 0.000 2.095 61 F HA -0.234 4.295 4.527 0.003 0.000 0.298 61 F C 1.572 177.046 175.800 -0.544 0.000 1.104 61 F CA 1.646 59.399 58.000 -0.412 0.000 1.232 61 F CB -0.134 38.537 39.000 -0.548 0.000 0.987 61 F HN -0.130 nan 8.300 nan 0.000 0.475 62 F N -0.848 119.047 119.950 -0.091 0.000 2.569 62 F HA 0.026 4.550 4.527 -0.005 0.000 0.295 62 F C 1.898 177.472 175.800 -0.377 0.000 1.115 62 F CA 0.303 58.149 58.000 -0.258 0.000 1.450 62 F CB -0.820 38.035 39.000 -0.241 0.000 1.107 62 F HN -0.018 nan 8.300 nan 0.000 0.563 63 L N 0.436 121.485 121.223 -0.291 0.000 2.127 63 L HA -0.214 4.124 4.340 -0.002 0.000 0.211 63 L C 1.952 178.683 176.870 -0.231 0.000 1.089 63 L CA 1.929 56.587 54.840 -0.304 0.000 0.757 63 L CB -0.723 41.130 42.059 -0.344 0.000 0.899 63 L HN 0.191 nan 8.230 nan 0.000 0.434 64 Q N -1.237 118.379 119.800 -0.307 0.000 2.472 64 Q HA -0.035 4.304 4.340 -0.002 0.000 0.208 64 Q C 1.732 177.579 176.000 -0.255 0.000 0.958 64 Q CA 0.656 56.278 55.803 -0.303 0.000 0.932 64 Q CB 0.185 28.693 28.738 -0.384 0.000 1.007 64 Q HN 0.528 nan 8.270 nan 0.000 0.508 65 R N -1.105 119.251 120.500 -0.240 0.000 2.412 65 R HA 0.282 4.621 4.340 -0.002 0.000 0.212 65 R C 0.142 176.368 176.300 -0.124 0.000 0.878 65 R CA 0.035 56.026 56.100 -0.182 0.000 1.022 65 R CB 0.929 31.112 30.300 -0.196 0.000 1.265 65 R HN 0.022 nan 8.270 nan 0.000 0.620 66 L N -0.259 120.866 121.223 -0.164 0.000 2.313 66 L HA 0.629 4.967 4.340 -0.002 0.000 0.268 66 L C -0.039 176.679 176.870 -0.253 0.000 1.010 66 L CA -0.842 53.859 54.840 -0.232 0.000 0.814 66 L CB 1.962 43.730 42.059 -0.485 0.000 1.304 66 L HN 0.302 nan 8.230 nan 0.000 0.441 67 G N 0.958 109.554 108.800 -0.340 0.000 2.897 67 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.436 67 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.436 67 G C -0.329 174.414 174.900 -0.262 0.000 1.079 67 G CA -0.629 44.032 45.100 -0.731 0.000 1.090 67 G HN 0.461 nan 8.290 nan 0.000 0.480 68 S N 0.585 116.191 115.700 -0.157 0.000 2.546 68 S HA 0.230 4.699 4.470 -0.002 0.000 0.290 68 S C 2.031 176.748 174.600 0.194 0.000 1.262 68 S CA 0.034 58.263 58.200 0.048 0.000 1.083 68 S CB 1.440 64.665 63.200 0.040 0.000 0.859 68 S HN 1.852 nan 8.310 nan 0.000 0.495 69 V N 1.135 121.116 119.914 0.110 0.000 2.667 69 V HA 0.049 4.168 4.120 -0.002 0.000 0.252 69 V C 0.738 176.844 176.094 0.019 0.000 1.065 69 V CA 1.048 63.394 62.300 0.078 0.000 1.083 69 V CB -0.444 31.391 31.823 0.019 0.000 0.692 69 V HN 0.666 nan 8.190 nan 0.000 0.468 70 N N 2.659 121.368 118.700 0.016 0.000 2.501 70 N HA 0.238 4.977 4.740 -0.002 0.000 0.245 70 N C -1.149 174.373 175.510 0.020 0.000 0.974 70 N CA -0.228 52.819 53.050 -0.003 0.000 0.941 70 N CB 0.404 38.880 38.487 -0.019 0.000 1.122 70 N HN 0.475 nan 8.380 nan 0.000 0.507 71 N N 4.569 123.280 118.700 0.019 0.000 2.485 71 N HA 0.197 4.935 4.740 -0.002 0.000 0.243 71 N C 0.526 176.039 175.510 0.005 0.000 0.987 71 N CA -0.228 52.840 53.050 0.029 0.000 0.940 71 N CB 0.770 39.273 38.487 0.028 0.000 1.122 71 N HN 0.565 nan 8.380 nan 0.000 0.509 72 L N 2.216 123.443 121.223 0.007 0.000 2.554 72 L HA 0.087 4.425 4.340 -0.002 0.000 0.226 72 L C 2.001 178.868 176.870 -0.005 0.000 1.137 72 L CA 0.340 55.180 54.840 -0.000 0.000 0.863 72 L CB 0.069 42.129 42.059 0.002 0.000 0.985 72 L HN 0.610 nan 8.230 nan 0.000 0.451 73 E N 1.019 121.216 120.200 -0.005 0.000 2.051 73 E HA -0.128 4.221 4.350 -0.002 0.000 0.189 73 E C 2.099 178.679 176.600 -0.032 0.000 0.979 73 E CA 0.820 57.213 56.400 -0.012 0.000 0.803 73 E CB 0.173 29.872 29.700 -0.002 0.000 0.761 73 E HN 0.462 nan 8.360 nan 0.000 0.451 74 L N 0.494 121.688 121.223 -0.047 0.000 2.509 74 L HA 0.088 4.427 4.340 -0.002 0.000 0.222 74 L C 0.563 177.403 176.870 -0.051 0.000 1.123 74 L CA -0.019 54.766 54.840 -0.091 0.000 0.856 74 L CB -0.190 41.774 42.059 -0.159 0.000 0.985 74 L HN 0.236 nan 8.230 nan 0.000 0.456 75 N N 0.696 119.382 118.700 -0.024 0.000 2.727 75 N HA -0.167 4.571 4.740 -0.002 0.000 0.251 75 N C -1.199 174.313 175.510 0.004 0.000 1.040 75 N CA 0.290 53.335 53.050 -0.009 0.000 0.712 75 N CB -1.021 37.461 38.487 -0.008 0.000 0.912 75 N HN 0.030 nan 8.380 nan 0.000 0.545 76 V N 0.831 120.746 119.914 0.002 0.000 2.531 76 V HA 0.359 4.478 4.120 -0.002 0.000 0.301 76 V C -0.158 175.923 176.094 -0.022 0.000 1.034 76 V CA -0.870 61.432 62.300 0.004 0.000 0.865 76 V CB 1.894 33.738 31.823 0.036 0.000 0.995 76 V HN 0.316 nan 8.190 nan 0.000 0.424 77 D N 3.909 124.294 120.400 -0.026 0.000 2.412 77 D HA 0.555 5.193 4.640 -0.002 0.000 0.224 77 D C 0.553 176.808 176.300 -0.075 0.000 1.093 77 D CA -0.204 53.765 54.000 -0.052 0.000 0.850 77 D CB 1.876 42.649 40.800 -0.044 0.000 1.046 77 D HN 0.611 nan 8.370 nan 0.000 0.507 78 A N 2.808 125.569 122.820 -0.097 0.000 2.337 78 A HA 0.079 4.398 4.320 -0.002 0.000 0.227 78 A C 1.789 179.296 177.584 -0.127 0.000 1.259 78 A CA 0.377 52.352 52.037 -0.103 0.000 0.870 78 A CB -0.377 18.549 19.000 -0.124 0.000 0.927 78 A HN 0.533 nan 8.150 nan 0.000 0.497 79 S N -0.364 115.197 115.700 -0.230 0.000 2.469 79 S HA -0.165 4.304 4.470 -0.002 0.000 0.238 79 S C 1.397 175.829 174.600 -0.281 0.000 0.998 79 S CA 1.158 59.197 58.200 -0.270 0.000 0.957 79 S CB -0.697 62.306 63.200 -0.328 0.000 0.764 79 S HN 0.708 nan 8.310 nan 0.000 0.514 80 H N 0.653 119.714 119.070 -0.015 0.000 2.551 80 H HA 0.388 4.943 4.556 -0.002 0.000 0.266 80 H C 0.633 175.956 175.328 -0.007 0.000 0.964 80 H CA -0.084 55.958 56.048 -0.010 0.000 1.180 80 H CB -0.093 29.660 29.762 -0.014 0.000 1.408 80 H HN 0.387 nan 8.280 nan 0.000 0.563 81 L N 1.817 123.075 121.223 0.059 0.000 2.439 81 L HA 0.116 4.454 4.340 -0.002 0.000 0.269 81 L C 0.404 177.269 176.870 -0.007 0.000 1.179 81 L CA 0.209 55.070 54.840 0.036 0.000 0.828 81 L CB 0.684 42.743 42.059 0.000 0.000 1.106 81 L HN -0.093 nan 8.230 nan 0.000 0.467 82 K N 3.697 124.094 120.400 -0.006 0.000 2.358 82 K HA 0.547 4.865 4.320 -0.002 0.000 0.260 82 K C -1.285 175.262 176.600 -0.090 0.000 0.956 82 K CA -0.865 55.402 56.287 -0.034 0.000 0.834 82 K CB 1.980 34.493 32.500 0.022 0.000 1.102 82 K HN 0.190 nan 8.250 nan 0.000 0.431 83 L N 2.426 123.496 121.223 -0.256 0.000 2.334 83 L HA 0.499 4.838 4.340 -0.002 0.000 0.270 83 L C -0.914 175.808 176.870 -0.247 0.000 1.018 83 L CA -0.765 53.823 54.840 -0.419 0.000 0.811 83 L CB 0.677 42.108 42.059 -1.047 0.000 1.271 83 L HN 0.512 nan 8.230 nan 0.000 0.443 84 Y N 0.617 120.851 120.300 -0.110 0.000 2.441 84 Y HA 0.356 4.905 4.550 -0.002 0.000 0.334 84 Y C -1.108 174.991 175.900 0.332 0.000 1.061 84 Y CA -1.027 57.183 58.100 0.183 0.000 1.032 84 Y CB 1.618 40.145 38.460 0.111 0.000 1.266 84 Y HN 0.600 nan 8.280 nan 0.000 0.441 85 D N 4.427 124.848 120.400 0.034 0.000 2.359 85 D HA 0.378 5.016 4.640 -0.002 0.000 0.230 85 D C 0.317 176.587 176.300 -0.051 0.000 1.118 85 D CA 0.258 54.302 54.000 0.073 0.000 0.844 85 D CB 1.726 42.518 40.800 -0.014 0.000 1.059 85 D HN 0.752 nan 8.370 nan 0.000 0.493 86 A N 3.008 125.961 122.820 0.223 0.000 2.235 86 A HA 0.470 4.789 4.320 -0.002 0.000 0.208 86 A C 1.280 178.952 177.584 0.147 0.000 1.172 86 A CA 0.820 53.028 52.037 0.285 0.000 0.786 86 A CB -0.611 18.556 19.000 0.279 0.000 0.804 86 A HN 0.905 nan 8.150 nan 0.000 0.479 87 G N -0.620 108.229 108.800 0.082 0.000 2.632 87 G HA2 -0.108 3.850 3.960 -0.002 0.000 0.224 87 G HA3 -0.108 3.850 3.960 -0.002 0.000 0.224 87 G C -1.136 173.800 174.900 0.059 0.000 1.341 87 G CA -0.135 44.994 45.100 0.048 0.000 0.880 87 G HN 0.300 nan 8.290 nan 0.000 0.566 88 D N 0.261 120.685 120.400 0.040 0.000 2.193 88 D HA 0.525 5.163 4.640 -0.002 0.000 0.249 88 D C 0.932 177.282 176.300 0.083 0.000 1.034 88 D CA -0.509 53.517 54.000 0.043 0.000 0.902 88 D CB 1.078 41.864 40.800 -0.023 0.000 1.182 88 D HN 0.405 nan 8.370 nan 0.000 0.436 89 I N 1.678 122.336 120.570 0.147 0.000 2.683 89 I HA 0.001 4.170 4.170 -0.002 0.000 0.286 89 I C 0.667 176.901 176.117 0.196 0.000 1.175 89 I CA 0.677 62.090 61.300 0.189 0.000 1.429 89 I CB -0.415 37.767 38.000 0.303 0.000 1.371 89 I HN 0.118 nan 8.210 nan 0.000 0.569 90 T N 6.417 121.053 114.554 0.137 0.000 2.809 90 T HA 0.764 5.112 4.350 -0.002 0.000 0.284 90 T C -0.113 174.642 174.700 0.092 0.000 0.992 90 T CA -0.562 61.612 62.100 0.124 0.000 0.957 90 T CB 1.699 70.603 68.868 0.060 0.000 0.942 90 T HN 0.797 nan 8.240 nan 0.000 0.439 91 A N 1.630 124.515 122.820 0.109 0.000 2.610 91 A HA 0.736 5.055 4.320 -0.002 0.000 0.291 91 A C 0.731 178.320 177.584 0.008 0.000 1.086 91 A CA -0.566 51.471 52.037 0.001 0.000 0.677 91 A CB 0.900 19.831 19.000 -0.114 0.000 1.278 91 A HN 0.750 nan 8.150 nan 0.000 0.414 92 S N -0.808 114.876 115.700 -0.027 0.000 2.517 92 S HA 0.294 4.762 4.470 -0.002 0.000 0.214 92 S C 0.706 175.277 174.600 -0.048 0.000 0.991 92 S CA 0.995 59.183 58.200 -0.019 0.000 0.906 92 S CB -0.418 62.772 63.200 -0.017 0.000 0.789 92 S HN 1.843 nan 8.310 nan 0.000 0.513 93 T N -1.532 112.961 114.554 -0.102 0.000 2.896 93 T HA 0.623 4.971 4.350 -0.002 0.000 0.297 93 T C 0.437 174.975 174.700 -0.270 0.000 1.108 93 T CA -0.818 61.201 62.100 -0.135 0.000 1.004 93 T CB 1.388 70.195 68.868 -0.102 0.000 1.159 93 T HN -0.048 nan 8.240 nan 0.000 0.499 94 L N 0.872 121.923 121.223 -0.288 0.000 2.083 94 L HA 0.051 4.389 4.340 -0.002 0.000 0.209 94 L C 2.296 178.822 176.870 -0.573 0.000 1.083 94 L CA 1.994 56.544 54.840 -0.483 0.000 0.752 94 L CB -0.866 41.005 42.059 -0.313 0.000 0.899 94 L HN 0.831 nan 8.230 nan 0.000 0.433 95 E N -0.549 119.476 120.200 -0.292 0.000 2.072 95 E HA -0.214 4.135 4.350 -0.002 0.000 0.190 95 E C 2.121 178.650 176.600 -0.119 0.000 0.982 95 E CA 1.257 57.568 56.400 -0.149 0.000 0.803 95 E CB -0.219 29.453 29.700 -0.046 0.000 0.755 95 E HN 0.576 nan 8.360 nan 0.000 0.453 96 E N 0.362 120.480 120.200 -0.136 0.000 2.110 96 E HA -0.211 4.137 4.350 -0.002 0.000 0.193 96 E C 1.968 178.499 176.600 -0.114 0.000 0.988 96 E CA 0.963 57.304 56.400 -0.099 0.000 0.804 96 E CB -0.088 29.560 29.700 -0.087 0.000 0.745 96 E HN 0.243 nan 8.360 nan 0.000 0.458 97 A N 0.712 123.383 122.820 -0.248 0.000 1.892 97 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 97 A C 1.791 179.406 177.584 0.051 0.000 1.188 97 A CA 1.995 53.868 52.037 -0.272 0.000 0.631 97 A CB -1.135 17.304 19.000 -0.934 0.000 0.822 97 A HN 0.472 nan 8.150 nan 0.000 0.447 98 H N -0.699 118.390 119.070 0.032 0.000 2.352 98 H HA -0.127 4.427 4.556 -0.003 0.000 0.299 98 H C 2.207 177.499 175.328 -0.059 0.000 1.097 98 H CA 1.382 57.414 56.048 -0.027 0.000 1.311 98 H CB -0.013 29.706 29.762 -0.072 0.000 1.377 98 H HN 0.636 nan 8.280 nan 0.000 0.504 99 E N 0.980 121.222 120.200 0.070 0.000 2.077 99 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 99 E C 2.064 178.667 176.600 0.005 0.000 0.989 99 E CA 0.895 57.301 56.400 0.009 0.000 0.800 99 E CB 0.031 29.724 29.700 -0.011 0.000 0.746 99 E HN 0.446 nan 8.360 nan 0.000 0.452 100 K N 0.480 120.893 120.400 0.021 0.000 2.097 100 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 100 K C 2.236 178.866 176.600 0.050 0.000 1.050 100 K CA 0.691 56.997 56.287 0.033 0.000 0.938 100 K CB -0.147 32.377 32.500 0.040 0.000 0.718 100 K HN 0.026 nan 8.250 nan 0.000 0.442 101 L N 1.910 123.178 121.223 0.074 0.000 2.017 101 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 101 L C 2.283 179.137 176.870 -0.026 0.000 1.073 101 L CA 1.813 56.679 54.840 0.045 0.000 0.745 101 L CB -0.453 41.612 42.059 0.010 0.000 0.894 101 L HN 0.184 nan 8.230 nan 0.000 0.432 102 E N -1.150 119.022 120.200 -0.048 0.000 2.070 102 E HA -0.290 4.059 4.350 -0.002 0.000 0.197 102 E C 2.256 178.848 176.600 -0.014 0.000 1.004 102 E CA 1.637 57.997 56.400 -0.067 0.000 0.805 102 E CB -0.274 29.374 29.700 -0.086 0.000 0.744 102 E HN 0.574 nan 8.360 nan 0.000 0.451 103 S N -0.154 115.544 115.700 -0.003 0.000 2.368 103 S HA -0.181 4.288 4.470 -0.002 0.000 0.224 103 S C 1.906 176.556 174.600 0.083 0.000 1.029 103 S CA 1.677 59.896 58.200 0.031 0.000 0.988 103 S CB -0.206 62.997 63.200 0.005 0.000 0.838 103 S HN 0.125 nan 8.310 nan 0.000 0.462 104 K N 1.226 121.656 120.400 0.051 0.000 2.026 104 K HA 0.029 4.348 4.320 -0.002 0.000 0.208 104 K C 1.874 178.491 176.600 0.029 0.000 1.048 104 K CA 1.849 58.165 56.287 0.047 0.000 0.929 104 K CB -1.043 31.487 32.500 0.049 0.000 0.713 104 K HN 0.276 nan 8.250 nan 0.000 0.439 105 V N 0.932 120.848 119.914 0.004 0.000 2.343 105 V HA -0.209 3.910 4.120 -0.002 0.000 0.247 105 V C 2.120 178.193 176.094 -0.035 0.000 1.051 105 V CA 1.990 64.261 62.300 -0.047 0.000 1.036 105 V CB -0.677 31.078 31.823 -0.115 0.000 0.654 105 V HN 0.331 nan 8.190 nan 0.000 0.451 106 F N 2.081 121.962 119.950 -0.115 0.000 2.091 106 F HA -0.302 4.224 4.527 -0.003 0.000 0.299 106 F C 2.745 178.485 175.800 -0.100 0.000 1.103 106 F CA 2.428 60.356 58.000 -0.120 0.000 1.228 106 F CB -0.745 38.187 39.000 -0.114 0.000 0.984 106 F HN 0.338 nan 8.300 nan 0.000 0.477 107 T N -2.013 112.513 114.554 -0.047 0.000 2.720 107 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 107 T C 1.991 176.580 174.700 -0.186 0.000 1.037 107 T CA 1.721 63.747 62.100 -0.122 0.000 1.144 107 T CB -1.368 67.503 68.868 0.004 0.000 0.864 107 T HN 0.158 nan 8.240 nan 0.000 0.444 108 V N 1.866 121.701 119.914 -0.130 0.000 2.295 108 V HA -0.061 4.058 4.120 -0.002 0.000 0.246 108 V C 2.843 178.849 176.094 -0.146 0.000 1.049 108 V CA 1.594 63.833 62.300 -0.103 0.000 1.024 108 V CB -0.862 30.930 31.823 -0.051 0.000 0.648 108 V HN 0.442 nan 8.190 nan 0.000 0.447 109 L N 0.284 121.375 121.223 -0.220 0.000 2.042 109 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 109 L C 2.729 179.402 176.870 -0.328 0.000 1.076 109 L CA 1.618 56.321 54.840 -0.228 0.000 0.749 109 L CB -0.814 41.077 42.059 -0.280 0.000 0.893 109 L HN 0.375 nan 8.230 nan 0.000 0.432 110 A N 1.039 123.529 122.820 -0.550 0.000 1.972 110 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 110 A C 2.180 179.604 177.584 -0.267 0.000 1.169 110 A CA 1.650 53.355 52.037 -0.554 0.000 0.635 110 A CB -0.476 18.074 19.000 -0.751 0.000 0.810 110 A HN 0.593 nan 8.150 nan 0.000 0.446 111 R N -1.846 118.543 120.500 -0.186 0.000 2.359 111 R HA 0.407 4.746 4.340 -0.002 0.000 0.231 111 R C 1.027 177.304 176.300 -0.038 0.000 0.913 111 R CA 0.677 56.721 56.100 -0.094 0.000 1.075 111 R CB -0.381 29.874 30.300 -0.074 0.000 1.087 111 R HN 0.671 nan 8.270 nan 0.000 0.515 112 G N -0.187 108.598 108.800 -0.025 0.000 2.157 112 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.248 112 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.248 112 G C 0.290 175.255 174.900 0.109 0.000 0.979 112 G CA -0.032 45.101 45.100 0.054 0.000 0.650 112 G HN 0.677 nan 8.290 nan 0.000 0.529 113 A N -0.588 122.281 122.820 0.081 0.000 2.246 113 A HA 0.811 5.130 4.320 -0.002 0.000 0.291 113 A C -0.385 177.307 177.584 0.180 0.000 1.103 113 A CA -0.295 51.824 52.037 0.137 0.000 0.844 113 A CB 0.778 19.825 19.000 0.078 0.000 1.136 113 A HN 1.268 nan 8.150 nan 0.000 0.500 114 F N 1.539 121.530 119.950 0.068 0.000 2.375 114 F HA 0.538 5.063 4.527 -0.003 0.000 0.361 114 F C -2.349 173.492 175.800 0.067 0.000 1.117 114 F CA -2.660 55.387 58.000 0.078 0.000 1.037 114 F CB 2.021 41.030 39.000 0.016 0.000 1.192 114 F HN 0.232 nan 8.300 nan 0.000 0.452 115 P HA 0.221 nan 4.420 nan 0.000 0.292 115 P C -1.362 175.938 177.300 -0.000 0.000 1.287 115 P CA -0.210 62.864 63.100 -0.043 0.000 0.800 115 P CB 1.219 32.840 31.700 -0.131 0.000 0.945 116 F N 4.415 124.418 119.950 0.088 0.000 2.449 116 F HA 0.443 4.968 4.527 -0.003 0.000 0.342 116 F C -1.268 174.532 175.800 -0.001 0.000 1.127 116 F CA -0.889 57.175 58.000 0.107 0.000 0.975 116 F CB 1.309 40.456 39.000 0.244 0.000 1.146 116 F HN 0.003 nan 8.300 nan 0.000 0.444 117 V N 7.951 127.449 119.914 -0.693 0.000 2.384 117 V HA 0.373 4.491 4.120 -0.002 0.000 0.287 117 V C -0.525 175.102 176.094 -0.779 0.000 1.020 117 V CA -0.734 61.253 62.300 -0.522 0.000 0.850 117 V CB 1.349 32.998 31.823 -0.289 0.000 0.987 117 V HN 0.661 nan 8.190 nan 0.000 0.436 118 I N 4.734 124.962 120.570 -0.569 0.000 2.312 118 I HA 0.755 4.923 4.170 -0.002 0.000 0.290 118 I C 0.682 176.694 176.117 -0.175 0.000 1.008 118 I CA 0.372 61.370 61.300 -0.504 0.000 1.226 118 I CB 0.964 38.569 38.000 -0.659 0.000 1.371 118 I HN 0.647 nan 8.210 nan 0.000 0.468 119 G N 4.379 113.128 108.800 -0.085 0.000 2.537 119 G HA2 0.669 4.627 3.960 -0.002 0.000 0.297 119 G HA3 0.669 4.627 3.960 -0.002 0.000 0.297 119 G C -0.111 174.828 174.900 0.065 0.000 1.310 119 G CA -0.275 44.880 45.100 0.093 0.000 1.027 119 G HN 1.368 nan 8.290 nan 0.000 0.505 120 G N -2.280 106.579 108.800 0.098 0.000 2.690 120 G HA2 0.433 4.392 3.960 -0.002 0.000 0.686 120 G HA3 0.433 4.392 3.960 -0.002 0.000 0.686 120 G C 0.361 175.387 174.900 0.210 0.000 1.277 120 G CA -0.016 45.209 45.100 0.209 0.000 0.799 120 G HN 1.628 nan 8.290 nan 0.000 0.613 121 G N -0.413 108.543 108.800 0.260 0.000 2.594 121 G HA2 0.400 4.358 3.960 -0.002 0.000 0.243 121 G HA3 0.400 4.358 3.960 -0.002 0.000 0.243 121 G C 0.986 175.984 174.900 0.163 0.000 1.229 121 G CA 0.599 45.819 45.100 0.200 0.000 0.843 121 G HN 1.112 nan 8.290 nan 0.000 0.578 122 N N 0.367 119.126 118.700 0.099 0.000 2.519 122 N HA -0.130 4.608 4.740 -0.002 0.000 0.186 122 N C 1.886 177.373 175.510 -0.038 0.000 1.062 122 N CA 1.309 54.387 53.050 0.047 0.000 0.910 122 N CB 0.013 38.541 38.487 0.069 0.000 0.958 122 N HN 0.640 nan 8.380 nan 0.000 0.445 123 D N 0.243 120.643 120.400 -0.000 0.000 2.265 123 D HA -0.266 4.373 4.640 -0.002 0.000 0.208 123 D C 1.371 177.499 176.300 -0.286 0.000 0.977 123 D CA 0.738 54.677 54.000 -0.102 0.000 0.871 123 D CB -0.467 40.389 40.800 0.094 0.000 0.925 123 D HN 0.686 nan 8.370 nan 0.000 0.485 124 Q N 1.040 120.673 119.800 -0.278 0.000 2.291 124 Q HA -0.109 4.230 4.340 -0.002 0.000 0.206 124 Q C 1.727 177.484 176.000 -0.406 0.000 0.976 124 Q CA 1.306 56.750 55.803 -0.599 0.000 0.875 124 Q CB -0.322 27.968 28.738 -0.746 0.000 0.927 124 Q HN 0.060 nan 8.270 nan 0.000 0.450 125 S N 0.927 116.461 115.700 -0.277 0.000 2.447 125 S HA -0.003 4.465 4.470 -0.002 0.000 0.233 125 S C 1.984 176.418 174.600 -0.277 0.000 1.006 125 S CA 0.720 58.830 58.200 -0.151 0.000 0.957 125 S CB -0.144 62.924 63.200 -0.219 0.000 0.773 125 S HN 0.603 nan 8.310 nan 0.000 0.507 126 A N 2.909 125.465 122.820 -0.440 0.000 1.841 126 A HA 0.013 4.331 4.320 -0.002 0.000 0.214 126 A C 0.064 177.449 177.584 -0.332 0.000 1.195 126 A CA 1.168 52.954 52.037 -0.418 0.000 0.611 126 A CB -1.773 16.952 19.000 -0.459 0.000 0.835 126 A HN 0.406 nan 8.150 nan 0.000 0.443 127 P HA -0.178 nan 4.420 nan 0.000 0.216 127 P C 0.657 177.803 177.300 -0.257 0.000 1.150 127 P CA 1.432 64.366 63.100 -0.276 0.000 0.843 127 P CB -0.341 31.203 31.700 -0.260 0.000 0.787 128 N N 0.054 118.570 118.700 -0.306 0.000 2.120 128 N HA -0.110 4.629 4.740 -0.002 0.000 0.188 128 N C 2.151 177.380 175.510 -0.468 0.000 1.024 128 N CA 1.792 54.589 53.050 -0.422 0.000 0.852 128 N CB -1.336 36.831 38.487 -0.534 0.000 1.003 128 N HN 0.214 nan 8.380 nan 0.000 0.424 129 G N 1.101 109.746 108.800 -0.259 0.000 2.418 129 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 129 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 129 G C 1.691 176.509 174.900 -0.137 0.000 1.158 129 G CA 0.352 45.384 45.100 -0.114 0.000 0.771 129 G HN 0.287 nan 8.290 nan 0.000 0.545 130 R N 0.456 120.863 120.500 -0.156 0.000 2.096 130 R HA 0.016 4.355 4.340 -0.002 0.000 0.235 130 R C 3.006 179.254 176.300 -0.087 0.000 1.127 130 R CA 1.038 57.066 56.100 -0.120 0.000 0.968 130 R CB -0.336 29.883 30.300 -0.136 0.000 0.861 130 R HN 0.359 nan 8.270 nan 0.000 0.440 131 A N 1.147 123.910 122.820 -0.095 0.000 1.902 131 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 131 A C 2.166 179.785 177.584 0.057 0.000 1.181 131 A CA 1.251 53.288 52.037 -0.000 0.000 0.623 131 A CB -0.312 18.668 19.000 -0.034 0.000 0.818 131 A HN 0.110 nan 8.150 nan 0.000 0.443 132 M N -0.487 119.107 119.600 -0.010 0.000 2.080 132 M HA -0.101 4.377 4.480 -0.002 0.000 0.260 132 M C 2.201 178.618 176.300 0.196 0.000 1.068 132 M CA 1.367 56.747 55.300 0.133 0.000 1.109 132 M CB -1.258 31.400 32.600 0.097 0.000 1.342 132 M HN 0.410 nan 8.290 nan 0.000 0.405 133 L N -0.935 120.348 121.223 0.101 0.000 2.131 133 L HA -0.207 4.131 4.340 -0.002 0.000 0.210 133 L C 2.663 179.585 176.870 0.087 0.000 1.092 133 L CA 1.008 55.915 54.840 0.112 0.000 0.759 133 L CB -0.613 41.478 42.059 0.052 0.000 0.903 133 L HN 0.237 nan 8.230 nan 0.000 0.435 134 R N 0.429 120.954 120.500 0.042 0.000 2.093 134 R HA -0.024 4.314 4.340 -0.002 0.000 0.224 134 R C 2.171 178.541 176.300 0.115 0.000 1.101 134 R CA 1.354 57.462 56.100 0.013 0.000 0.979 134 R CB -0.330 29.871 30.300 -0.166 0.000 0.877 134 R HN 0.269 nan 8.270 nan 0.000 0.441 135 A N -0.844 122.021 122.820 0.074 0.000 2.016 135 A HA 0.079 4.397 4.320 -0.002 0.000 0.217 135 A C 0.180 177.335 177.584 -0.716 0.000 1.162 135 A CA 0.682 52.504 52.037 -0.358 0.000 0.662 135 A CB -0.031 18.489 19.000 -0.801 0.000 0.812 135 A HN 0.257 nan 8.150 nan 0.000 0.450 136 F N -0.307 119.702 119.950 0.099 0.000 2.584 136 F HA 0.343 4.868 4.527 -0.003 0.000 0.328 136 F C -2.795 173.058 175.800 0.088 0.000 1.407 136 F CA -3.204 54.844 58.000 0.080 0.000 1.145 136 F CB 0.612 39.658 39.000 0.076 0.000 1.440 136 F HN -0.085 nan 8.300 nan 0.000 0.580 137 P HA 0.116 nan 4.420 nan 0.000 0.260 137 P C 1.011 178.397 177.300 0.144 0.000 1.185 137 P CA 1.035 64.213 63.100 0.132 0.000 0.763 137 P CB 0.594 32.344 31.700 0.083 0.000 0.776 138 G N 2.834 111.723 108.800 0.148 0.000 2.187 138 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.261 138 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.261 138 G C 0.384 175.375 174.900 0.150 0.000 1.000 138 G CA 0.457 45.640 45.100 0.138 0.000 0.718 138 G HN 0.594 nan 8.290 nan 0.000 0.519 139 D N -0.736 119.782 120.400 0.196 0.000 2.865 139 D HA 0.372 5.011 4.640 -0.002 0.000 0.347 139 D C 0.194 176.606 176.300 0.187 0.000 1.498 139 D CA -0.159 53.943 54.000 0.170 0.000 0.787 139 D CB 0.608 41.499 40.800 0.152 0.000 1.190 139 D HN 0.171 nan 8.370 nan 0.000 0.445 140 V N 0.017 120.094 119.914 0.273 0.000 2.612 140 V HA 0.886 5.004 4.120 -0.002 0.000 0.301 140 V C 0.958 177.307 176.094 0.425 0.000 1.046 140 V CA -0.543 61.942 62.300 0.309 0.000 0.946 140 V CB 1.881 33.911 31.823 0.345 0.000 1.003 140 V HN 0.224 nan 8.190 nan 0.000 0.459 141 G N 2.247 111.261 108.800 0.358 0.000 2.481 141 G HA2 0.695 4.654 3.960 -0.002 0.000 0.315 141 G HA3 0.695 4.654 3.960 -0.002 0.000 0.315 141 G C -1.600 173.566 174.900 0.444 0.000 1.231 141 G CA -0.553 44.808 45.100 0.435 0.000 0.968 141 G HN 0.586 nan 8.290 nan 0.000 0.482 142 V N 1.497 121.711 119.914 0.501 0.000 2.733 142 V HA 0.449 4.567 4.120 -0.002 0.000 0.306 142 V C -0.628 175.617 176.094 0.252 0.000 1.084 142 V CA -0.516 62.014 62.300 0.384 0.000 0.905 142 V CB 1.795 33.854 31.823 0.394 0.000 1.010 142 V HN 0.680 nan 8.190 nan 0.000 0.424 143 I N 3.678 124.285 120.570 0.062 0.000 2.406 143 I HA 0.448 4.616 4.170 -0.002 0.000 0.290 143 I C -0.409 175.498 176.117 -0.350 0.000 0.999 143 I CA -0.499 60.715 61.300 -0.143 0.000 1.124 143 I CB 1.912 39.871 38.000 -0.068 0.000 1.289 143 I HN 0.580 nan 8.210 nan 0.000 0.441 144 N N 6.306 124.687 118.700 -0.531 0.000 2.546 144 N HA 0.271 5.010 4.740 -0.002 0.000 0.238 144 N C -1.090 174.161 175.510 -0.432 0.000 0.984 144 N CA -0.378 52.282 53.050 -0.651 0.000 0.935 144 N CB 1.191 39.023 38.487 -1.092 0.000 1.122 144 N HN 0.271 nan 8.380 nan 0.000 0.510 145 V N 3.415 123.069 119.914 -0.433 0.000 2.356 145 V HA 0.335 4.453 4.120 -0.002 0.000 0.258 145 V C -0.058 175.921 176.094 -0.193 0.000 1.065 145 V CA -0.280 61.786 62.300 -0.390 0.000 0.935 145 V CB 0.103 31.335 31.823 -0.984 0.000 1.061 145 V HN 0.638 nan 8.190 nan 0.000 0.484 146 D N 2.401 122.754 120.400 -0.079 0.000 2.706 146 D HA 0.213 4.852 4.640 -0.002 0.000 0.225 146 D C 0.895 177.237 176.300 0.070 0.000 1.241 146 D CA 0.080 54.104 54.000 0.041 0.000 0.784 146 D CB 2.323 43.160 40.800 0.062 0.000 1.521 146 D HN 0.356 nan 8.370 nan 0.000 0.461 147 S N 1.099 116.893 115.700 0.157 0.000 2.423 147 S HA -0.069 4.400 4.470 -0.002 0.000 0.231 147 S C 0.730 175.381 174.600 0.085 0.000 1.014 147 S CA 0.869 59.152 58.200 0.139 0.000 0.965 147 S CB -0.352 62.958 63.200 0.184 0.000 0.785 147 S HN 0.522 nan 8.310 nan 0.000 0.495 148 H N -0.123 118.989 119.070 0.070 0.000 2.502 148 H HA 0.540 5.094 4.556 -0.002 0.000 0.338 148 H C 0.908 176.266 175.328 0.051 0.000 1.155 148 H CA -0.695 55.403 56.048 0.083 0.000 1.237 148 H CB 1.007 30.826 29.762 0.093 0.000 1.534 148 H HN -0.019 nan 8.280 nan 0.000 0.523 149 L N 0.223 121.550 121.223 0.173 0.000 2.313 149 L HA -0.027 4.312 4.340 -0.002 0.000 0.214 149 L C -0.039 176.934 176.870 0.171 0.000 1.119 149 L CA 0.433 55.341 54.840 0.113 0.000 0.809 149 L CB -0.070 42.060 42.059 0.118 0.000 0.933 149 L HN 0.702 nan 8.230 nan 0.000 0.449 150 D N 0.196 120.701 120.400 0.175 0.000 2.708 150 D HA -0.133 4.506 4.640 -0.002 0.000 0.236 150 D C 0.640 177.001 176.300 0.101 0.000 1.146 150 D CA 1.054 55.157 54.000 0.172 0.000 0.662 150 D CB -1.210 39.801 40.800 0.352 0.000 1.059 150 D HN 0.372 nan 8.370 nan 0.000 0.428 151 V N -2.882 116.996 119.914 -0.059 0.000 3.085 151 V HA 0.226 4.344 4.120 -0.002 0.000 0.345 151 V C 0.957 176.773 176.094 -0.463 0.000 1.397 151 V CA -0.587 61.583 62.300 -0.215 0.000 1.165 151 V CB 0.116 31.860 31.823 -0.131 0.000 1.153 151 V HN 0.016 nan 8.190 nan 0.000 0.495 152 R N 2.547 122.793 120.500 -0.423 0.000 2.734 152 R HA 0.280 4.619 4.340 -0.002 0.000 0.266 152 R C -2.204 173.950 176.300 -0.245 0.000 1.044 152 R CA -1.083 54.788 56.100 -0.380 0.000 1.128 152 R CB 0.133 30.395 30.300 -0.064 0.000 1.010 152 R HN 0.327 nan 8.270 nan 0.000 0.461 153 P HA 0.098 nan 4.420 nan 0.000 0.274 153 P C -2.437 174.860 177.300 -0.005 0.000 1.237 153 P CA -1.325 61.734 63.100 -0.068 0.000 0.793 153 P CB 0.029 31.732 31.700 0.005 0.000 0.977 154 P HA 0.095 nan 4.420 nan 0.000 0.274 154 P C 0.047 177.420 177.300 0.121 0.000 1.260 154 P CA -0.235 62.875 63.100 0.016 0.000 0.793 154 P CB 0.284 31.971 31.700 -0.023 0.000 1.048 155 L N 0.687 122.004 121.223 0.156 0.000 2.476 155 L HA 0.012 4.350 4.340 -0.002 0.000 0.255 155 L C 2.258 179.160 176.870 0.053 0.000 1.218 155 L CA 0.531 55.427 54.840 0.095 0.000 0.819 155 L CB -0.857 41.250 42.059 0.080 0.000 1.119 155 L HN 0.368 nan 8.230 nan 0.000 0.485 156 Q N 0.826 120.648 119.800 0.037 0.000 2.112 156 Q HA -0.197 4.142 4.340 -0.002 0.000 0.206 156 Q C 0.843 176.856 176.000 0.021 0.000 0.987 156 Q CA 1.788 57.606 55.803 0.026 0.000 0.858 156 Q CB -0.516 28.234 28.738 0.020 0.000 0.905 156 Q HN 0.807 nan 8.270 nan 0.000 0.420 157 D N -1.131 119.282 120.400 0.021 0.000 2.325 157 D HA 0.145 4.783 4.640 -0.002 0.000 0.234 157 D C 0.963 177.271 176.300 0.015 0.000 1.122 157 D CA 0.606 54.615 54.000 0.015 0.000 0.850 157 D CB -0.178 40.630 40.800 0.013 0.000 0.921 157 D HN 0.338 nan 8.370 nan 0.000 0.513 158 G N 0.614 109.425 108.800 0.017 0.000 2.157 158 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.248 158 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.248 158 G C 0.223 175.132 174.900 0.014 0.000 0.979 158 G CA -0.303 44.803 45.100 0.010 0.000 0.650 158 G HN 0.433 nan 8.290 nan 0.000 0.529 159 R N 0.755 121.275 120.500 0.034 0.000 2.370 159 R HA 0.395 4.733 4.340 -0.002 0.000 0.309 159 R C 1.259 177.601 176.300 0.069 0.000 1.059 159 R CA 0.381 56.511 56.100 0.050 0.000 0.981 159 R CB 0.888 31.223 30.300 0.058 0.000 0.972 159 R HN 0.588 nan 8.270 nan 0.000 0.437 160 V N 1.360 121.293 119.914 0.032 0.000 3.133 160 V HA 0.350 4.469 4.120 -0.002 0.000 0.305 160 V C -0.010 176.116 176.094 0.053 0.000 1.084 160 V CA -0.333 61.939 62.300 -0.046 0.000 1.089 160 V CB 1.176 32.944 31.823 -0.091 0.000 1.073 160 V HN 1.026 nan 8.190 nan 0.000 0.477 161 H N -0.473 118.590 119.070 -0.011 0.000 2.928 161 H HA 0.558 5.112 4.556 -0.002 0.000 0.285 161 H C 0.865 176.186 175.328 -0.012 0.000 1.438 161 H CA -0.183 55.871 56.048 0.009 0.000 1.176 161 H CB 0.701 30.466 29.762 0.004 0.000 1.864 161 H HN 0.604 nan 8.280 nan 0.000 0.567 162 S N -1.281 114.547 115.700 0.214 0.000 2.469 162 S HA -0.030 4.439 4.470 -0.002 0.000 0.238 162 S C 1.670 176.316 174.600 0.076 0.000 0.998 162 S CA 0.759 59.023 58.200 0.107 0.000 0.957 162 S CB -0.764 62.500 63.200 0.107 0.000 0.764 162 S HN 0.852 nan 8.310 nan 0.000 0.514 163 G N 1.009 109.921 108.800 0.187 0.000 3.088 163 G HA2 0.172 4.131 3.960 -0.002 0.000 0.217 163 G HA3 0.172 4.131 3.960 -0.002 0.000 0.217 163 G C 1.169 175.961 174.900 -0.180 0.000 1.159 163 G CA 0.560 45.706 45.100 0.077 0.000 0.760 163 G HN 0.676 nan 8.290 nan 0.000 0.550 164 T N -1.832 112.457 114.554 -0.441 0.000 3.040 164 T HA 0.199 4.547 4.350 -0.002 0.000 0.250 164 T C -0.010 174.490 174.700 -0.333 0.000 1.058 164 T CA 0.044 61.888 62.100 -0.427 0.000 0.988 164 T CB 0.321 68.850 68.868 -0.565 0.000 0.993 164 T HN 0.103 nan 8.240 nan 0.000 0.519 165 P HA -0.008 nan 4.420 nan 0.000 0.218 165 P C 0.697 177.598 177.300 -0.665 0.000 1.149 165 P CA 0.847 63.614 63.100 -0.556 0.000 0.817 165 P CB -0.283 30.980 31.700 -0.728 0.000 0.785 166 F N -0.442 119.397 119.950 -0.185 0.000 2.754 166 F HA 0.256 4.781 4.527 -0.003 0.000 0.297 166 F C 2.770 178.409 175.800 -0.269 0.000 1.122 166 F CA 0.016 57.859 58.000 -0.261 0.000 1.400 166 F CB -0.648 38.241 39.000 -0.185 0.000 1.117 166 F HN -0.220 nan 8.300 nan 0.000 0.587 167 R N 0.702 121.129 120.500 -0.122 0.000 2.066 167 R HA -0.155 4.184 4.340 -0.002 0.000 0.232 167 R C 2.021 178.251 176.300 -0.117 0.000 1.131 167 R CA 1.614 57.623 56.100 -0.151 0.000 0.955 167 R CB -0.187 29.935 30.300 -0.297 0.000 0.851 167 R HN 0.290 nan 8.270 nan 0.000 0.432 168 Q N 0.255 119.946 119.800 -0.181 0.000 2.077 168 Q HA -0.193 4.146 4.340 -0.002 0.000 0.206 168 Q C 2.232 178.146 176.000 -0.144 0.000 0.989 168 Q CA 1.863 57.568 55.803 -0.165 0.000 0.853 168 Q CB -0.152 28.451 28.738 -0.224 0.000 0.907 168 Q HN 0.396 nan 8.270 nan 0.000 0.418 169 L N 0.060 121.160 121.223 -0.205 0.000 2.093 169 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 169 L C 2.225 179.062 176.870 -0.056 0.000 1.085 169 L CA 0.738 55.448 54.840 -0.217 0.000 0.755 169 L CB -0.328 41.512 42.059 -0.365 0.000 0.904 169 L HN 0.248 nan 8.230 nan 0.000 0.435 170 L N -0.407 120.793 121.223 -0.039 0.000 2.275 170 L HA -0.145 4.193 4.340 -0.002 0.000 0.215 170 L C 2.071 179.001 176.870 0.100 0.000 1.119 170 L CA 0.896 55.773 54.840 0.062 0.000 0.790 170 L CB -0.278 41.682 42.059 -0.164 0.000 0.919 170 L HN 0.291 nan 8.230 nan 0.000 0.443 171 E N -0.569 119.676 120.200 0.075 0.000 2.481 171 E HA -0.024 4.325 4.350 -0.002 0.000 0.195 171 E C 0.152 176.804 176.600 0.087 0.000 1.047 171 E CA -0.084 56.377 56.400 0.102 0.000 0.867 171 E CB 0.276 30.020 29.700 0.074 0.000 0.858 171 E HN 0.336 nan 8.360 nan 0.000 0.513 172 E N 0.879 121.134 120.200 0.093 0.000 2.344 172 E HA -0.010 4.338 4.350 -0.002 0.000 0.270 172 E C 0.933 177.611 176.600 0.130 0.000 1.021 172 E CA 0.058 56.514 56.400 0.093 0.000 0.887 172 E CB 1.472 31.223 29.700 0.086 0.000 0.997 172 E HN 0.138 nan 8.360 nan 0.000 0.429 173 S N 1.482 117.235 115.700 0.088 0.000 2.423 173 S HA -0.155 4.314 4.470 -0.002 0.000 0.231 173 S C 1.701 176.354 174.600 0.089 0.000 1.014 173 S CA 1.072 59.318 58.200 0.076 0.000 0.965 173 S CB -0.087 63.142 63.200 0.048 0.000 0.785 173 S HN 0.447 nan 8.310 nan 0.000 0.495 174 S N 0.201 115.969 115.700 0.113 0.000 2.562 174 S HA 0.236 4.705 4.470 -0.002 0.000 0.221 174 S C 0.062 174.784 174.600 0.203 0.000 0.975 174 S CA -0.493 57.784 58.200 0.128 0.000 0.918 174 S CB -0.588 62.682 63.200 0.116 0.000 0.772 174 S HN 0.442 nan 8.310 nan 0.000 0.531 175 F N 3.013 122.994 119.950 0.052 0.000 2.410 175 F HA 0.629 5.155 4.527 -0.002 0.000 0.349 175 F C 0.079 175.921 175.800 0.070 0.000 1.117 175 F CA -1.609 56.431 58.000 0.067 0.000 1.104 175 F CB 1.607 40.640 39.000 0.055 0.000 1.122 175 F HN 0.021 nan 8.300 nan 0.000 0.483 176 S N 4.264 119.595 115.700 -0.616 0.000 2.430 176 S HA 0.374 4.843 4.470 -0.002 0.000 0.289 176 S C 1.306 175.399 174.600 -0.845 0.000 1.143 176 S CA -0.021 57.868 58.200 -0.519 0.000 1.067 176 S CB 0.695 63.750 63.200 -0.242 0.000 0.964 176 S HN 1.009 nan 8.310 nan 0.000 0.485 177 G N 4.508 113.026 108.800 -0.469 0.000 2.462 177 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.220 177 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.220 177 G C 1.291 176.144 174.900 -0.077 0.000 1.121 177 G CA 0.569 45.539 45.100 -0.218 0.000 0.758 177 G HN 0.781 nan 8.290 nan 0.000 0.559 178 K N -0.104 120.241 120.400 -0.090 0.000 2.360 178 K HA -0.034 4.285 4.320 -0.002 0.000 0.201 178 K C 1.835 178.555 176.600 0.199 0.000 1.046 178 K CA 0.629 56.942 56.287 0.042 0.000 0.940 178 K CB -0.031 32.493 32.500 0.039 0.000 0.748 178 K HN 0.212 nan 8.250 nan 0.000 0.465 179 R N -0.153 120.385 120.500 0.062 0.000 2.552 179 R HA 0.121 4.459 4.340 -0.002 0.000 0.314 179 R C -0.665 175.856 176.300 0.368 0.000 1.041 179 R CA -0.311 55.886 56.100 0.162 0.000 1.076 179 R CB 0.214 30.577 30.300 0.105 0.000 1.290 179 R HN -0.041 nan 8.270 nan 0.000 0.563 180 F N 0.826 120.905 119.950 0.215 0.000 2.444 180 F HA 0.428 4.953 4.527 -0.003 0.000 0.342 180 F C -0.727 175.197 175.800 0.206 0.000 1.121 180 F CA -1.399 56.778 58.000 0.294 0.000 0.997 180 F CB 1.250 40.452 39.000 0.336 0.000 1.130 180 F HN -0.351 nan 8.300 nan 0.000 0.454 181 V N 5.668 125.246 119.914 -0.560 0.000 2.531 181 V HA 0.354 4.473 4.120 -0.002 0.000 0.301 181 V C -0.712 174.852 176.094 -0.883 0.000 1.034 181 V CA -0.878 61.095 62.300 -0.545 0.000 0.865 181 V CB 1.724 33.416 31.823 -0.220 0.000 0.995 181 V HN 0.575 nan 8.190 nan 0.000 0.424 182 E N 3.872 123.607 120.200 -0.774 0.000 2.115 182 E HA 0.366 4.715 4.350 -0.002 0.000 0.282 182 E C -1.294 175.084 176.600 -0.370 0.000 0.987 182 E CA -0.172 55.863 56.400 -0.608 0.000 0.797 182 E CB 2.067 31.451 29.700 -0.527 0.000 1.086 182 E HN 0.528 nan 8.360 nan 0.000 0.397 183 F N 1.433 121.128 119.950 -0.424 0.000 2.467 183 F HA 0.419 4.944 4.527 -0.003 0.000 0.336 183 F C 0.591 176.242 175.800 -0.249 0.000 1.123 183 F CA -0.200 57.604 58.000 -0.328 0.000 0.964 183 F CB 1.312 40.112 39.000 -0.333 0.000 1.136 183 F HN 0.616 nan 8.300 nan 0.000 0.447 184 A N 2.928 125.424 122.820 -0.541 0.000 2.860 184 A HA -0.269 4.050 4.320 -0.002 0.000 0.267 184 A C 0.489 178.017 177.584 -0.093 0.000 1.421 184 A CA 0.682 52.556 52.037 -0.272 0.000 0.831 184 A CB -3.058 15.892 19.000 -0.082 0.000 1.041 184 A HN 1.296 nan 8.150 nan 0.000 0.623 185 C N -1.324 117.898 119.300 -0.130 0.000 2.656 185 C HA 0.631 5.090 4.460 -0.002 0.000 0.391 185 C C 0.388 175.516 174.990 0.230 0.000 1.300 185 C CA -0.608 58.397 59.018 -0.023 0.000 2.302 185 C CB 0.408 28.010 27.740 -0.231 0.000 2.655 185 C HN 0.682 nan 8.230 nan 0.000 0.656 186 Q N 0.545 120.492 119.800 0.245 0.000 2.325 186 Q HA 0.378 4.717 4.340 -0.002 0.000 0.270 186 Q C 1.040 177.153 176.000 0.188 0.000 1.020 186 Q CA -0.102 55.825 55.803 0.206 0.000 0.785 186 Q CB 2.040 30.814 28.738 0.059 0.000 1.259 186 Q HN 1.021 nan 8.270 nan 0.000 0.452 187 G N 1.112 109.902 108.800 -0.016 0.000 2.450 187 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.220 187 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.220 187 G C 1.402 176.243 174.900 -0.099 0.000 1.130 187 G CA 1.325 46.284 45.100 -0.235 0.000 0.760 187 G HN 0.650 nan 8.290 nan 0.000 0.557 188 S N -0.265 115.390 115.700 -0.076 0.000 2.474 188 S HA -0.030 4.438 4.470 -0.002 0.000 0.235 188 S C 1.929 176.506 174.600 -0.040 0.000 0.997 188 S CA 1.211 59.379 58.200 -0.053 0.000 0.949 188 S CB -0.065 63.110 63.200 -0.041 0.000 0.766 188 S HN 0.553 nan 8.310 nan 0.000 0.517 189 Q N -0.664 119.096 119.800 -0.066 0.000 2.317 189 Q HA 0.279 4.618 4.340 -0.002 0.000 0.220 189 Q C -0.231 175.705 176.000 -0.107 0.000 0.873 189 Q CA 0.046 55.753 55.803 -0.162 0.000 0.936 189 Q CB 0.657 29.116 28.738 -0.465 0.000 1.105 189 Q HN 0.510 nan 8.270 nan 0.000 0.520 190 C N 1.544 120.854 119.300 0.017 0.000 2.345 190 C HA 0.668 5.127 4.460 -0.002 0.000 0.323 190 C C 0.901 175.985 174.990 0.156 0.000 1.276 190 C CA -1.115 57.988 59.018 0.141 0.000 1.543 190 C CB 0.759 28.657 27.740 0.264 0.000 2.211 190 C HN 0.378 nan 8.230 nan 0.000 0.493 191 G N 1.645 110.549 108.800 0.173 0.000 2.483 191 G HA2 0.438 4.397 3.960 -0.002 0.000 0.248 191 G HA3 0.438 4.397 3.960 -0.002 0.000 0.248 191 G C 0.917 175.851 174.900 0.057 0.000 1.248 191 G CA 0.354 45.480 45.100 0.044 0.000 0.838 191 G HN 1.100 nan 8.290 nan 0.000 0.566 192 A N 1.756 124.588 122.820 0.022 0.000 1.908 192 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 192 A C 2.395 180.007 177.584 0.046 0.000 1.181 192 A CA 1.289 53.356 52.037 0.050 0.000 0.627 192 A CB -0.401 18.612 19.000 0.022 0.000 0.818 192 A HN 0.611 nan 8.150 nan 0.000 0.445 193 L N -1.605 119.588 121.223 -0.050 0.000 2.083 193 L HA -0.237 4.102 4.340 -0.002 0.000 0.209 193 L C 2.498 179.408 176.870 0.066 0.000 1.083 193 L CA 1.851 56.663 54.840 -0.047 0.000 0.752 193 L CB -0.791 41.160 42.059 -0.180 0.000 0.899 193 L HN 0.582 nan 8.230 nan 0.000 0.433 194 H N -0.920 118.232 119.070 0.138 0.000 2.403 194 H HA 0.007 4.561 4.556 -0.003 0.000 0.298 194 H C 2.363 177.813 175.328 0.205 0.000 1.059 194 H CA 0.642 56.781 56.048 0.151 0.000 1.363 194 H CB 0.104 29.931 29.762 0.109 0.000 1.410 194 H HN 0.345 nan 8.280 nan 0.000 0.528 195 A N 1.097 124.093 122.820 0.294 0.000 1.908 195 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 195 A C 2.234 179.949 177.584 0.220 0.000 1.181 195 A CA 1.885 54.070 52.037 0.247 0.000 0.627 195 A CB -0.625 18.562 19.000 0.312 0.000 0.818 195 A HN 0.511 nan 8.150 nan 0.000 0.445 196 Q N -1.880 118.047 119.800 0.210 0.000 2.084 196 Q HA -0.250 4.088 4.340 -0.002 0.000 0.202 196 Q C 1.963 178.094 176.000 0.217 0.000 0.978 196 Q CA 2.044 57.952 55.803 0.175 0.000 0.844 196 Q CB -0.388 28.436 28.738 0.142 0.000 0.898 196 Q HN 0.749 nan 8.270 nan 0.000 0.426 197 Y N 0.515 120.917 120.300 0.169 0.000 2.128 197 Y HA -0.273 4.276 4.550 -0.002 0.000 0.284 197 Y C 2.020 178.070 175.900 0.250 0.000 1.154 197 Y CA 1.951 60.181 58.100 0.218 0.000 1.149 197 Y CB -0.298 38.274 38.460 0.186 0.000 0.976 197 Y HN -0.011 nan 8.280 nan 0.000 0.505 198 V N 0.654 120.758 119.914 0.316 0.000 2.295 198 V HA -0.313 3.805 4.120 -0.002 0.000 0.246 198 V C 2.371 178.539 176.094 0.123 0.000 1.049 198 V CA 2.336 64.772 62.300 0.227 0.000 1.024 198 V CB -0.658 31.317 31.823 0.252 0.000 0.648 198 V HN 0.337 nan 8.190 nan 0.000 0.447 199 R N 0.100 120.655 120.500 0.091 0.000 2.091 199 R HA -0.164 4.174 4.340 -0.002 0.000 0.238 199 R C 2.014 178.312 176.300 -0.003 0.000 1.136 199 R CA 1.794 57.910 56.100 0.026 0.000 0.959 199 R CB -0.427 29.900 30.300 0.045 0.000 0.856 199 R HN 0.487 nan 8.270 nan 0.000 0.437 200 D N -0.644 119.762 120.400 0.009 0.000 2.312 200 D HA -0.079 4.560 4.640 -0.002 0.000 0.211 200 D C 0.881 177.061 176.300 -0.199 0.000 0.964 200 D CA 1.144 55.097 54.000 -0.078 0.000 0.877 200 D CB -0.028 40.724 40.800 -0.079 0.000 0.924 200 D HN 0.355 nan 8.370 nan 0.000 0.515 201 H N 0.088 119.043 119.070 -0.190 0.000 2.524 201 H HA 0.203 4.758 4.556 -0.002 0.000 0.280 201 H C 0.419 175.670 175.328 -0.129 0.000 1.018 201 H CA 0.172 56.110 56.048 -0.184 0.000 1.165 201 H CB 0.174 29.791 29.762 -0.243 0.000 1.411 201 H HN 0.002 nan 8.280 nan 0.000 0.569 202 Q N -1.850 117.918 119.800 -0.052 0.000 2.385 202 Q HA -0.131 4.207 4.340 -0.002 0.000 0.215 202 Q C 0.828 176.689 176.000 -0.232 0.000 0.671 202 Q CA 0.515 56.240 55.803 -0.129 0.000 1.335 202 Q CB -1.697 26.973 28.738 -0.113 0.000 1.425 202 Q HN 0.601 nan 8.270 nan 0.000 0.781 203 G N -0.071 108.677 108.800 -0.088 0.000 2.634 203 G HA2 0.314 4.272 3.960 -0.002 0.000 0.255 203 G HA3 0.314 4.272 3.960 -0.002 0.000 0.255 203 G C -0.371 174.339 174.900 -0.317 0.000 1.205 203 G CA -0.267 44.797 45.100 -0.061 0.000 0.884 203 G HN 0.255 nan 8.290 nan 0.000 0.549 204 H N 0.031 119.049 119.070 -0.088 0.000 2.466 204 H HA 0.304 4.858 4.556 -0.003 0.000 0.338 204 H C -0.559 174.595 175.328 -0.290 0.000 1.091 204 H CA -0.397 55.560 56.048 -0.151 0.000 1.207 204 H CB 1.851 31.537 29.762 -0.128 0.000 1.466 204 H HN 0.137 nan 8.280 nan 0.000 0.493 205 L N 4.306 125.389 121.223 -0.233 0.000 2.276 205 L HA 0.367 4.706 4.340 -0.002 0.000 0.286 205 L C 0.276 176.811 176.870 -0.558 0.000 1.024 205 L CA -0.242 54.264 54.840 -0.557 0.000 0.826 205 L CB 0.893 42.454 42.059 -0.831 0.000 1.211 205 L HN 0.473 nan 8.230 nan 0.000 0.422 206 M N 3.056 122.354 119.600 -0.502 0.000 2.495 206 M HA 0.228 4.707 4.480 -0.002 0.000 0.346 206 M C -0.908 175.127 176.300 -0.442 0.000 1.251 206 M CA -0.452 54.604 55.300 -0.407 0.000 1.249 206 M CB 0.206 32.573 32.600 -0.388 0.000 1.229 206 M HN 0.440 nan 8.290 nan 0.000 0.450 207 W N 1.546 122.723 121.300 -0.206 0.000 2.148 207 W HA -0.011 4.647 4.660 -0.003 0.000 0.347 207 W C 1.332 177.714 176.519 -0.229 0.000 1.288 207 W CA -0.726 56.509 57.345 -0.183 0.000 1.252 207 W CB 0.189 29.579 29.460 -0.116 0.000 1.156 207 W HN 0.513 nan 8.180 nan 0.000 0.580 208 L N 2.366 123.634 121.223 0.076 0.000 2.043 208 L HA -0.315 4.023 4.340 -0.002 0.000 0.212 208 L C 2.453 179.309 176.870 -0.024 0.000 1.075 208 L CA 2.739 57.560 54.840 -0.032 0.000 0.752 208 L CB -1.178 40.888 42.059 0.012 0.000 0.891 208 L HN 0.555 nan 8.230 nan 0.000 0.432 209 S N -1.645 114.068 115.700 0.022 0.000 2.399 209 S HA -0.248 4.221 4.470 -0.002 0.000 0.231 209 S C 1.938 176.533 174.600 -0.008 0.000 1.022 209 S CA 1.160 59.358 58.200 -0.004 0.000 0.983 209 S CB -0.691 62.496 63.200 -0.022 0.000 0.803 209 S HN 0.702 nan 8.310 nan 0.000 0.480 210 E N 1.026 121.232 120.200 0.010 0.000 2.072 210 E HA -0.094 4.255 4.350 -0.002 0.000 0.190 210 E C 1.912 178.469 176.600 -0.072 0.000 0.982 210 E CA 1.196 57.588 56.400 -0.014 0.000 0.803 210 E CB -0.163 29.546 29.700 0.016 0.000 0.755 210 E HN 0.431 nan 8.360 nan 0.000 0.453 211 V N 1.653 121.475 119.914 -0.153 0.000 2.332 211 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 211 V C 2.585 178.639 176.094 -0.066 0.000 1.055 211 V CA 1.708 63.894 62.300 -0.190 0.000 1.038 211 V CB -0.570 31.018 31.823 -0.391 0.000 0.651 211 V HN 0.251 nan 8.190 nan 0.000 0.450 212 R N 0.330 120.801 120.500 -0.048 0.000 2.081 212 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 212 R C 2.329 178.624 176.300 -0.008 0.000 1.131 212 R CA 1.335 57.426 56.100 -0.015 0.000 0.960 212 R CB -0.516 29.776 30.300 -0.013 0.000 0.856 212 R HN 0.519 nan 8.270 nan 0.000 0.436 213 K N 0.618 121.010 120.400 -0.013 0.000 2.063 213 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 213 K C 2.062 178.661 176.600 -0.001 0.000 1.048 213 K CA 1.532 57.815 56.287 -0.007 0.000 0.928 213 K CB -0.017 32.479 32.500 -0.007 0.000 0.713 213 K HN 0.145 nan 8.250 nan 0.000 0.442 214 K N -0.617 119.781 120.400 -0.002 0.000 2.262 214 K HA 0.061 4.380 4.320 -0.002 0.000 0.200 214 K C 0.329 176.942 176.600 0.021 0.000 1.049 214 K CA 0.491 56.783 56.287 0.009 0.000 0.979 214 K CB 0.685 33.190 32.500 0.009 0.000 0.773 214 K HN 0.288 nan 8.250 nan 0.000 0.474 215 G N 0.385 109.200 108.800 0.025 0.000 3.055 215 G HA2 -0.067 3.891 3.960 -0.002 0.000 0.686 215 G HA3 -0.067 3.891 3.960 -0.002 0.000 0.686 215 G C 0.399 175.345 174.900 0.076 0.000 1.087 215 G CA -0.435 44.690 45.100 0.043 0.000 0.779 215 G HN 0.122 nan 8.290 nan 0.000 0.599 216 A N 1.505 124.387 122.820 0.104 0.000 1.908 216 A HA 0.132 4.450 4.320 -0.002 0.000 0.218 216 A C 2.688 180.390 177.584 0.196 0.000 1.181 216 A CA 3.076 55.229 52.037 0.193 0.000 0.627 216 A CB -0.387 18.733 19.000 0.201 0.000 0.818 216 A HN 1.625 nan 8.150 nan 0.000 0.445 217 V N -0.315 119.675 119.914 0.127 0.000 2.307 217 V HA -0.196 3.922 4.120 -0.002 0.000 0.245 217 V C 3.066 179.208 176.094 0.080 0.000 1.045 217 V CA 1.796 64.156 62.300 0.101 0.000 1.024 217 V CB -1.220 30.662 31.823 0.098 0.000 0.651 217 V HN 0.624 nan 8.190 nan 0.000 0.449 218 A N 0.182 123.048 122.820 0.076 0.000 1.883 218 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 218 A C 2.415 180.038 177.584 0.065 0.000 1.186 218 A CA 2.389 54.462 52.037 0.060 0.000 0.624 218 A CB -0.862 18.166 19.000 0.047 0.000 0.822 218 A HN 0.587 nan 8.150 nan 0.000 0.444 219 A N -0.926 121.957 122.820 0.106 0.000 1.930 219 A HA 0.015 4.334 4.320 -0.002 0.000 0.217 219 A C 2.122 179.836 177.584 0.217 0.000 1.175 219 A CA 1.698 53.826 52.037 0.151 0.000 0.627 219 A CB -0.520 18.563 19.000 0.139 0.000 0.815 219 A HN 0.666 nan 8.150 nan 0.000 0.443 220 L N 0.126 121.414 121.223 0.109 0.000 2.109 220 L HA -0.082 4.256 4.340 -0.002 0.000 0.207 220 L C 2.110 178.762 176.870 -0.363 0.000 1.086 220 L CA 2.144 56.769 54.840 -0.358 0.000 0.760 220 L CB -0.716 41.005 42.059 -0.564 0.000 0.910 220 L HN 0.512 nan 8.230 nan 0.000 0.437 221 E N -0.303 119.847 120.200 -0.083 0.000 2.065 221 E HA -0.276 4.073 4.350 -0.002 0.000 0.201 221 E C 1.791 178.407 176.600 0.026 0.000 1.016 221 E CA 1.657 58.084 56.400 0.044 0.000 0.818 221 E CB -0.232 29.509 29.700 0.067 0.000 0.749 221 E HN 0.550 nan 8.360 nan 0.000 0.453 222 D N 0.242 120.642 120.400 0.001 0.000 2.104 222 D HA -0.169 4.469 4.640 -0.002 0.000 0.194 222 D C 1.877 178.149 176.300 -0.047 0.000 0.994 222 D CA 1.429 55.422 54.000 -0.012 0.000 0.830 222 D CB -0.386 40.410 40.800 -0.008 0.000 0.959 222 D HN 0.205 nan 8.370 nan 0.000 0.452 223 A N 0.446 123.212 122.820 -0.090 0.000 1.902 223 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 223 A C 1.997 179.538 177.584 -0.072 0.000 1.181 223 A CA 1.030 52.984 52.037 -0.140 0.000 0.623 223 A CB -0.928 17.938 19.000 -0.223 0.000 0.818 223 A HN 0.121 nan 8.150 nan 0.000 0.443 224 F N 0.533 120.453 119.950 -0.051 0.000 2.269 224 F HA -0.017 4.508 4.527 -0.003 0.000 0.301 224 F C 2.573 178.354 175.800 -0.033 0.000 1.082 224 F CA 0.410 58.385 58.000 -0.042 0.000 1.360 224 F CB -1.217 37.748 39.000 -0.059 0.000 1.041 224 F HN 0.266 nan 8.300 nan 0.000 0.512 225 G N -0.152 108.728 108.800 0.135 0.000 2.432 225 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.219 225 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.219 225 G C 1.767 176.679 174.900 0.020 0.000 1.135 225 G CA 0.674 45.809 45.100 0.057 0.000 0.767 225 G HN 0.355 nan 8.290 nan 0.000 0.550 226 L N 0.893 122.100 121.223 -0.025 0.000 2.162 226 L HA 0.026 4.364 4.340 -0.002 0.000 0.205 226 L C 3.257 180.142 176.870 0.025 0.000 1.086 226 L CA 1.506 56.300 54.840 -0.077 0.000 0.778 226 L CB -0.669 41.202 42.059 -0.314 0.000 0.928 226 L HN 0.353 nan 8.230 nan 0.000 0.446 227 T N -2.683 111.923 114.554 0.087 0.000 2.904 227 T HA 0.194 4.542 4.350 -0.002 0.000 0.267 227 T C 1.344 176.129 174.700 0.141 0.000 1.059 227 T CA 0.520 62.719 62.100 0.165 0.000 1.137 227 T CB -0.351 68.661 68.868 0.240 0.000 0.879 227 T HN 0.493 nan 8.240 nan 0.000 0.467 228 G N 1.998 110.862 108.800 0.106 0.000 2.539 228 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.256 228 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.256 228 G C -0.498 174.420 174.900 0.030 0.000 1.233 228 G CA -0.128 45.007 45.100 0.059 0.000 0.936 228 G HN 0.749 nan 8.290 nan 0.000 0.571 229 K N 1.393 121.796 120.400 0.005 0.000 2.276 229 K HA 0.266 4.585 4.320 -0.002 0.000 0.259 229 K C 0.643 177.191 176.600 -0.087 0.000 1.001 229 K CA 0.295 56.552 56.287 -0.050 0.000 0.927 229 K CB 0.021 32.493 32.500 -0.047 0.000 0.969 229 K HN 0.662 nan 8.250 nan 0.000 0.490 230 N N 0.937 119.504 118.700 -0.221 0.000 2.696 230 N HA -0.146 4.593 4.740 -0.002 0.000 0.256 230 N C -1.142 174.296 175.510 -0.120 0.000 1.031 230 N CA 0.903 53.699 53.050 -0.423 0.000 0.730 230 N CB -1.457 36.586 38.487 -0.740 0.000 0.894 230 N HN 0.530 nan 8.380 nan 0.000 0.544 231 T N 1.344 115.895 114.554 -0.005 0.000 2.806 231 T HA 0.281 4.630 4.350 -0.002 0.000 0.290 231 T C 0.132 175.010 174.700 0.297 0.000 0.966 231 T CA -0.381 61.825 62.100 0.176 0.000 1.060 231 T CB 0.750 69.726 68.868 0.181 0.000 0.927 231 T HN 0.193 nan 8.240 nan 0.000 0.485 232 F N 5.273 125.332 119.950 0.182 0.000 2.404 232 F HA 0.476 5.001 4.527 -0.003 0.000 0.358 232 F C -0.946 175.054 175.800 0.332 0.000 1.120 232 F CA -2.521 55.600 58.000 0.201 0.000 1.144 232 F CB -0.064 39.022 39.000 0.143 0.000 1.133 232 F HN 0.436 nan 8.300 nan 0.000 0.495 233 F N 6.008 126.228 119.950 0.451 0.000 2.335 233 F HA 0.361 4.887 4.527 -0.002 0.000 0.365 233 F C -0.186 175.689 175.800 0.125 0.000 1.122 233 F CA -0.490 57.662 58.000 0.253 0.000 1.151 233 F CB 0.461 39.717 39.000 0.426 0.000 1.282 233 F HN 0.384 nan 8.300 nan 0.000 0.513 234 S N 7.158 122.578 115.700 -0.467 0.000 2.461 234 S HA 0.435 4.903 4.470 -0.002 0.000 0.322 234 S C -1.165 173.214 174.600 -0.368 0.000 1.063 234 S CA -0.350 57.575 58.200 -0.458 0.000 1.120 234 S CB -0.178 62.631 63.200 -0.652 0.000 0.968 234 S HN 0.440 nan 8.310 nan 0.000 0.467 235 F N 4.687 124.438 119.950 -0.331 0.000 2.325 235 F HA 0.374 4.900 4.527 -0.002 0.000 0.369 235 F C -0.014 175.738 175.800 -0.079 0.000 1.095 235 F CA -1.626 56.208 58.000 -0.277 0.000 1.082 235 F CB 0.938 39.766 39.000 -0.286 0.000 1.289 235 F HN 0.471 nan 8.300 nan 0.000 0.462 236 D N 4.520 125.089 120.400 0.281 0.000 2.316 236 D HA 0.112 4.750 4.640 -0.002 0.000 0.245 236 D C 1.191 177.690 176.300 0.331 0.000 1.171 236 D CA -0.019 54.125 54.000 0.241 0.000 0.856 236 D CB 1.587 42.480 40.800 0.155 0.000 1.090 236 D HN 0.420 nan 8.370 nan 0.000 0.476 237 V N 1.615 121.672 119.914 0.238 0.000 3.305 237 V HA -0.108 4.010 4.120 -0.002 0.000 0.269 237 V C 1.193 177.395 176.094 0.181 0.000 1.157 237 V CA 1.292 63.707 62.300 0.192 0.000 1.157 237 V CB -0.709 31.175 31.823 0.103 0.000 0.772 237 V HN 0.477 nan 8.190 nan 0.000 0.498 238 D N 1.591 122.092 120.400 0.169 0.000 2.352 238 D HA -0.076 4.563 4.640 -0.002 0.000 0.232 238 D C 1.834 178.241 176.300 0.178 0.000 1.055 238 D CA 0.946 55.038 54.000 0.152 0.000 0.891 238 D CB -0.350 40.523 40.800 0.123 0.000 0.897 238 D HN 0.665 nan 8.370 nan 0.000 0.529 239 S N -0.774 115.054 115.700 0.214 0.000 2.496 239 S HA 0.051 4.520 4.470 -0.002 0.000 0.224 239 S C 0.688 175.406 174.600 0.196 0.000 0.996 239 S CA -0.401 57.920 58.200 0.202 0.000 0.927 239 S CB -0.340 62.987 63.200 0.213 0.000 0.774 239 S HN 0.095 nan 8.310 nan 0.000 0.524 240 L N 3.229 124.570 121.223 0.198 0.000 2.371 240 L HA 0.312 4.650 4.340 -0.002 0.000 0.272 240 L C 0.519 177.449 176.870 0.100 0.000 1.124 240 L CA -0.332 54.595 54.840 0.144 0.000 0.816 240 L CB 0.604 42.732 42.059 0.116 0.000 1.129 240 L HN 0.271 nan 8.230 nan 0.000 0.448 241 K N 0.649 121.093 120.400 0.073 0.000 2.489 241 K HA 0.031 4.350 4.320 -0.002 0.000 0.278 241 K C 0.861 177.493 176.600 0.052 0.000 1.000 241 K CA 0.484 56.805 56.287 0.056 0.000 1.012 241 K CB 0.360 32.883 32.500 0.038 0.000 0.903 241 K HN 0.672 nan 8.250 nan 0.000 0.485 242 S N 1.223 116.955 115.700 0.053 0.000 2.515 242 S HA -0.169 4.299 4.470 -0.002 0.000 0.231 242 S C 1.786 176.412 174.600 0.042 0.000 0.987 242 S CA 0.847 59.079 58.200 0.052 0.000 0.936 242 S CB -0.425 62.807 63.200 0.054 0.000 0.766 242 S HN 0.779 nan 8.310 nan 0.000 0.528 243 S N 1.959 117.680 115.700 0.034 0.000 2.382 243 S HA -0.125 4.343 4.470 -0.002 0.000 0.228 243 S C 1.270 175.886 174.600 0.027 0.000 1.027 243 S CA 1.177 59.394 58.200 0.028 0.000 0.991 243 S CB -0.473 62.740 63.200 0.020 0.000 0.823 243 S HN 0.492 nan 8.310 nan 0.000 0.469 244 D N 0.157 120.571 120.400 0.023 0.000 2.277 244 D HA 0.249 4.888 4.640 -0.002 0.000 0.209 244 D C 0.443 176.765 176.300 0.037 0.000 0.970 244 D CA 0.641 54.651 54.000 0.018 0.000 0.874 244 D CB 0.117 40.907 40.800 -0.017 0.000 0.982 244 D HN 0.407 nan 8.370 nan 0.000 0.504 245 M N 1.016 120.644 119.600 0.047 0.000 2.720 245 M HA 0.227 4.705 4.480 -0.002 0.000 0.250 245 M C -2.414 173.926 176.300 0.067 0.000 1.280 245 M CA -1.856 53.482 55.300 0.062 0.000 0.579 245 M CB 1.789 34.430 32.600 0.069 0.000 1.469 245 M HN -0.301 nan 8.290 nan 0.000 0.416 246 P HA 0.105 nan 4.420 nan 0.000 0.225 246 P C 0.782 178.120 177.300 0.064 0.000 1.156 246 P CA 0.645 63.781 63.100 0.060 0.000 0.787 246 P CB 0.214 31.947 31.700 0.055 0.000 0.802 247 G N 1.165 110.007 108.800 0.069 0.000 3.506 247 G HA2 0.435 4.393 3.960 -0.002 0.000 0.268 247 G HA3 0.435 4.393 3.960 -0.002 0.000 0.268 247 G C -0.008 174.936 174.900 0.074 0.000 0.959 247 G CA -0.157 44.985 45.100 0.070 0.000 1.823 247 G HN 0.243 nan 8.290 nan 0.000 0.615 248 V N -2.515 117.441 119.914 0.070 0.000 3.160 248 V HA 0.616 4.735 4.120 -0.002 0.000 0.310 248 V C 0.960 177.091 176.094 0.061 0.000 1.181 248 V CA -0.374 61.969 62.300 0.072 0.000 1.047 248 V CB 1.375 33.248 31.823 0.084 0.000 1.068 248 V HN 0.103 nan 8.190 nan 0.000 0.441 249 S N -0.142 115.592 115.700 0.056 0.000 2.368 249 S HA -0.087 4.381 4.470 -0.002 0.000 0.224 249 S C 0.915 175.537 174.600 0.038 0.000 1.029 249 S CA 1.680 59.906 58.200 0.043 0.000 0.988 249 S CB -0.170 63.054 63.200 0.039 0.000 0.838 249 S HN 1.123 nan 8.310 nan 0.000 0.462 250 C N 4.414 123.739 119.300 0.042 0.000 2.439 250 C HA 0.512 4.970 4.460 -0.002 0.000 0.298 250 C C -2.920 172.122 174.990 0.086 0.000 1.094 250 C CA -2.901 56.151 59.018 0.055 0.000 1.609 250 C CB -0.990 26.769 27.740 0.032 0.000 1.723 250 C HN 0.181 nan 8.230 nan 0.000 0.423 251 P HA 0.192 nan 4.420 nan 0.000 0.264 251 P C -0.359 176.993 177.300 0.087 0.000 1.193 251 P CA 0.702 63.849 63.100 0.078 0.000 0.763 251 P CB 0.562 32.300 31.700 0.063 0.000 0.810 252 A N 3.537 126.412 122.820 0.091 0.000 2.328 252 A HA 0.523 4.841 4.320 -0.002 0.000 0.284 252 A C 1.460 179.083 177.584 0.065 0.000 1.160 252 A CA 0.102 52.192 52.037 0.090 0.000 0.818 252 A CB 0.433 19.493 19.000 0.099 0.000 1.087 252 A HN 0.556 nan 8.150 nan 0.000 0.504 253 A N 2.649 125.502 122.820 0.055 0.000 1.873 253 A HA 0.264 4.582 4.320 -0.002 0.000 0.215 253 A C 1.129 178.734 177.584 0.035 0.000 1.186 253 A CA 1.999 54.060 52.037 0.040 0.000 0.616 253 A CB -0.866 18.153 19.000 0.031 0.000 0.823 253 A HN 1.859 nan 8.150 nan 0.000 0.442 254 V N -5.185 114.750 119.914 0.036 0.000 3.046 254 V HA 0.931 5.049 4.120 -0.002 0.000 0.316 254 V C 0.056 176.177 176.094 0.046 0.000 1.104 254 V CA -0.196 62.123 62.300 0.032 0.000 1.006 254 V CB 1.028 32.863 31.823 0.020 0.000 1.058 254 V HN 1.401 nan 8.190 nan 0.000 0.440 255 G N 0.653 109.481 108.800 0.045 0.000 2.333 255 G HA2 0.327 4.285 3.960 -0.002 0.000 0.288 255 G HA3 0.327 4.285 3.960 -0.002 0.000 0.288 255 G C -1.407 173.532 174.900 0.065 0.000 1.286 255 G CA -0.894 44.244 45.100 0.063 0.000 0.865 255 G HN 0.970 nan 8.290 nan 0.000 0.506 256 L N 1.452 122.734 121.223 0.098 0.000 2.456 256 L HA 0.415 4.754 4.340 -0.002 0.000 0.272 256 L C 1.536 178.445 176.870 0.064 0.000 1.189 256 L CA -0.142 54.763 54.840 0.108 0.000 0.846 256 L CB 1.005 43.184 42.059 0.199 0.000 1.111 256 L HN 0.780 nan 8.230 nan 0.000 0.475 257 S N 1.720 117.435 115.700 0.026 0.000 2.632 257 S HA 0.380 4.849 4.470 -0.002 0.000 0.267 257 S C 1.069 175.596 174.600 -0.121 0.000 1.276 257 S CA -0.255 57.923 58.200 -0.037 0.000 0.998 257 S CB 1.575 64.746 63.200 -0.048 0.000 0.953 257 S HN 0.691 nan 8.310 nan 0.000 0.547 258 A N 0.774 123.454 122.820 -0.232 0.000 1.883 258 A HA -0.154 4.164 4.320 -0.002 0.000 0.217 258 A C 2.265 179.309 177.584 -0.900 0.000 1.186 258 A CA 2.095 53.795 52.037 -0.562 0.000 0.624 258 A CB -1.383 17.279 19.000 -0.562 0.000 0.822 258 A HN 0.880 nan 8.150 nan 0.000 0.444 259 Q N -0.055 119.427 119.800 -0.530 0.000 2.084 259 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 259 Q C 1.857 177.769 176.000 -0.146 0.000 0.978 259 Q CA 2.212 57.815 55.803 -0.335 0.000 0.844 259 Q CB -0.355 28.307 28.738 -0.127 0.000 0.898 259 Q HN 0.769 nan 8.270 nan 0.000 0.426 260 E N -0.567 119.590 120.200 -0.072 0.000 2.058 260 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 260 E C 1.878 178.565 176.600 0.145 0.000 0.997 260 E CA 1.084 57.518 56.400 0.058 0.000 0.801 260 E CB -0.275 29.479 29.700 0.089 0.000 0.746 260 E HN 0.490 nan 8.360 nan 0.000 0.450 261 A N 1.001 123.890 122.820 0.114 0.000 1.908 261 A HA -0.190 4.128 4.320 -0.002 0.000 0.218 261 A C 1.905 179.701 177.584 0.353 0.000 1.181 261 A CA 1.271 53.482 52.037 0.291 0.000 0.627 261 A CB -0.701 18.375 19.000 0.126 0.000 0.818 261 A HN 0.158 nan 8.150 nan 0.000 0.445 262 F N 0.938 120.906 119.950 0.030 0.000 2.069 262 F HA -0.154 4.370 4.527 -0.003 0.000 0.298 262 F C 2.134 177.911 175.800 -0.039 0.000 1.113 262 F CA 1.225 59.104 58.000 -0.202 0.000 1.214 262 F CB -1.294 37.278 39.000 -0.714 0.000 0.978 262 F HN 0.249 nan 8.300 nan 0.000 0.474 263 D N -0.218 120.304 120.400 0.203 0.000 2.144 263 D HA -0.184 4.455 4.640 -0.002 0.000 0.199 263 D C 2.406 178.881 176.300 0.291 0.000 0.984 263 D CA 1.161 55.284 54.000 0.206 0.000 0.834 263 D CB -0.451 40.424 40.800 0.125 0.000 0.955 263 D HN 0.261 nan 8.370 nan 0.000 0.465 264 M N -0.210 119.583 119.600 0.322 0.000 2.132 264 M HA -0.134 4.344 4.480 -0.002 0.000 0.263 264 M C 2.410 178.960 176.300 0.418 0.000 1.065 264 M CA 0.958 56.462 55.300 0.341 0.000 1.122 264 M CB -0.182 32.671 32.600 0.421 0.000 1.365 264 M HN 0.081 nan 8.290 nan 0.000 0.411 265 C N -0.417 119.226 119.300 0.572 0.000 2.440 265 C HA -0.148 4.311 4.460 -0.002 0.000 0.278 265 C C 2.546 177.779 174.990 0.405 0.000 1.295 265 C CA 0.443 59.831 59.018 0.616 0.000 1.738 265 C CB -1.072 27.064 27.740 0.661 0.000 1.987 265 C HN 0.540 nan 8.230 nan 0.000 0.492 266 F N 1.315 121.404 119.950 0.232 0.000 2.095 266 F HA -0.169 4.356 4.527 -0.003 0.000 0.298 266 F C 2.130 177.934 175.800 0.005 0.000 1.104 266 F CA 1.732 59.782 58.000 0.083 0.000 1.232 266 F CB -0.549 38.524 39.000 0.122 0.000 0.987 266 F HN 0.121 nan 8.300 nan 0.000 0.475 267 L N 0.829 122.211 121.223 0.264 0.000 2.013 267 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 267 L C 2.493 179.348 176.870 -0.025 0.000 1.073 267 L CA 2.216 57.136 54.840 0.133 0.000 0.753 267 L CB -1.409 40.776 42.059 0.209 0.000 0.890 267 L HN 0.189 nan 8.230 nan 0.000 0.432 268 A N -0.603 122.201 122.820 -0.027 0.000 1.908 268 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 268 A C 2.364 179.846 177.584 -0.171 0.000 1.181 268 A CA 1.789 53.715 52.037 -0.184 0.000 0.627 268 A CB -1.675 17.058 19.000 -0.444 0.000 0.818 268 A HN 0.562 nan 8.150 nan 0.000 0.445 269 G N 0.433 109.010 108.800 -0.371 0.000 2.440 269 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.218 269 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.218 269 G C 1.574 176.060 174.900 -0.689 0.000 1.154 269 G CA 1.262 45.758 45.100 -1.007 0.000 0.767 269 G HN 0.769 nan 8.290 nan 0.000 0.552 270 K N -0.212 119.828 120.400 -0.601 0.000 2.418 270 K HA 0.091 4.410 4.320 -0.002 0.000 0.195 270 K C 0.059 176.446 176.600 -0.355 0.000 1.035 270 K CA 0.464 56.451 56.287 -0.500 0.000 1.003 270 K CB 0.019 32.243 32.500 -0.461 0.000 0.793 270 K HN 0.047 nan 8.250 nan 0.000 0.494 271 T N 4.660 119.012 114.554 -0.336 0.000 2.723 271 T HA 0.141 4.490 4.350 -0.002 0.000 0.297 271 T C -2.003 172.527 174.700 -0.284 0.000 0.925 271 T CA -1.627 60.276 62.100 -0.328 0.000 1.030 271 T CB 1.546 70.099 68.868 -0.526 0.000 0.905 271 T HN 0.105 nan 8.240 nan 0.000 0.502 272 P HA -0.049 nan 4.420 nan 0.000 0.230 272 P C 1.431 178.660 177.300 -0.117 0.000 1.158 272 P CA 0.720 63.718 63.100 -0.170 0.000 0.769 272 P CB -0.217 31.388 31.700 -0.158 0.000 0.807 273 T N -3.603 110.855 114.554 -0.161 0.000 3.118 273 T HA 0.068 4.417 4.350 -0.002 0.000 0.260 273 T C 0.833 175.461 174.700 -0.120 0.000 1.139 273 T CA 0.001 62.015 62.100 -0.144 0.000 1.085 273 T CB -0.781 67.997 68.868 -0.149 0.000 0.934 273 T HN -0.163 nan 8.240 nan 0.000 0.518 274 V N 3.357 123.210 119.914 -0.103 0.000 2.389 274 V HA 0.249 4.368 4.120 -0.002 0.000 0.264 274 V C 0.920 177.217 176.094 0.340 0.000 1.049 274 V CA -0.310 62.034 62.300 0.073 0.000 0.932 274 V CB 0.702 32.547 31.823 0.036 0.000 1.011 274 V HN 0.403 nan 8.190 nan 0.000 0.475 275 M N 4.979 124.699 119.600 0.201 0.000 2.461 275 M HA 0.374 4.853 4.480 -0.002 0.000 0.255 275 M C 0.113 176.218 176.300 -0.324 0.000 1.137 275 M CA 0.831 56.190 55.300 0.097 0.000 1.086 275 M CB -0.058 32.520 32.600 -0.036 0.000 1.356 275 M HN 0.768 nan 8.290 nan 0.000 0.487 276 M N -0.921 118.480 119.600 -0.331 0.000 2.773 276 M HA 0.681 5.160 4.480 -0.002 0.000 0.270 276 M C -1.769 174.533 176.300 0.005 0.000 1.238 276 M CA -0.721 54.124 55.300 -0.758 0.000 0.832 276 M CB 3.357 35.662 32.600 -0.491 0.000 1.672 276 M HN 0.001 nan 8.290 nan 0.000 0.480 277 M N 2.431 122.085 119.600 0.089 0.000 2.433 277 M HA 0.560 5.039 4.480 -0.002 0.000 0.290 277 M C -2.329 174.084 176.300 0.189 0.000 1.173 277 M CA -0.298 55.268 55.300 0.444 0.000 0.905 277 M CB 2.399 35.376 32.600 0.628 0.000 1.692 277 M HN 0.962 nan 8.290 nan 0.000 0.462 278 D N 3.888 124.424 120.400 0.227 0.000 2.493 278 D HA 0.596 5.234 4.640 -0.002 0.000 0.239 278 D C -1.390 174.876 176.300 -0.056 0.000 1.049 278 D CA -0.582 53.377 54.000 -0.070 0.000 1.008 278 D CB 2.052 42.869 40.800 0.028 0.000 1.398 278 D HN 0.814 nan 8.370 nan 0.000 0.513 279 M N 1.344 120.832 119.600 -0.186 0.000 2.149 279 M HA 0.373 4.852 4.480 -0.002 0.000 0.273 279 M C -1.752 174.530 176.300 -0.031 0.000 0.972 279 M CA -0.199 55.078 55.300 -0.039 0.000 0.984 279 M CB 1.443 34.046 32.600 0.004 0.000 1.699 279 M HN 0.638 nan 8.290 nan 0.000 0.462 280 S N 2.943 118.675 115.700 0.054 0.000 2.607 280 S HA 0.701 5.170 4.470 -0.002 0.000 0.303 280 S C 0.000 174.655 174.600 0.091 0.000 1.086 280 S CA -0.293 57.948 58.200 0.068 0.000 0.995 280 S CB 2.035 65.282 63.200 0.079 0.000 1.084 280 S HN 0.839 nan 8.310 nan 0.000 0.507 281 E N -1.308 118.946 120.200 0.090 0.000 4.129 281 E HA -0.162 4.187 4.350 -0.002 0.000 0.354 281 E C -0.274 176.377 176.600 0.086 0.000 0.673 281 E CA 0.421 56.873 56.400 0.086 0.000 1.347 281 E CB -1.620 28.131 29.700 0.084 0.000 1.722 281 E HN 0.694 nan 8.360 nan 0.000 0.410 282 L N 2.471 123.749 121.223 0.091 0.000 2.559 282 L HA 0.176 4.514 4.340 -0.002 0.000 0.274 282 L C 0.220 177.141 176.870 0.084 0.000 1.205 282 L CA 0.746 55.646 54.840 0.100 0.000 0.907 282 L CB 0.201 42.336 42.059 0.127 0.000 1.153 282 L HN 0.055 nan 8.230 nan 0.000 0.490 283 N N 6.422 125.170 118.700 0.079 0.000 2.716 283 N HA 0.383 5.121 4.740 -0.002 0.000 0.253 283 N C -2.326 173.221 175.510 0.061 0.000 1.170 283 N CA -1.737 51.350 53.050 0.062 0.000 0.807 283 N CB 1.595 40.115 38.487 0.054 0.000 1.183 283 N HN 0.297 nan 8.380 nan 0.000 0.524 284 P HA 0.019 nan 4.420 nan 0.000 0.226 284 P C 1.394 178.719 177.300 0.042 0.000 1.153 284 P CA 0.637 63.773 63.100 0.059 0.000 0.777 284 P CB 0.491 32.224 31.700 0.054 0.000 0.794 285 L N -1.739 119.503 121.223 0.032 0.000 2.291 285 L HA -0.068 4.271 4.340 -0.002 0.000 0.214 285 L C 2.114 179.001 176.870 0.029 0.000 1.120 285 L CA 0.918 55.772 54.840 0.023 0.000 0.799 285 L CB -0.653 41.416 42.059 0.015 0.000 0.925 285 L HN -0.089 nan 8.230 nan 0.000 0.446 286 V N -1.609 118.327 119.914 0.038 0.000 2.379 286 V HA 0.023 4.141 4.120 -0.002 0.000 0.243 286 V C 0.861 176.983 176.094 0.047 0.000 1.035 286 V CA 1.037 63.361 62.300 0.040 0.000 1.035 286 V CB 0.031 31.881 31.823 0.044 0.000 0.673 286 V HN 0.298 nan 8.190 nan 0.000 0.457 287 E N -0.141 120.094 120.200 0.058 0.000 2.347 287 E HA 0.161 4.509 4.350 -0.002 0.000 0.285 287 E C -0.389 176.264 176.600 0.087 0.000 0.925 287 E CA -0.033 56.408 56.400 0.070 0.000 0.779 287 E CB 2.378 32.120 29.700 0.071 0.000 1.233 287 E HN 0.588 nan 8.360 nan 0.000 0.414 288 E N 3.345 123.611 120.200 0.110 0.000 2.489 288 E HA 0.058 4.407 4.350 -0.002 0.000 0.204 288 E C 0.415 177.137 176.600 0.204 0.000 1.006 288 E CA -0.093 56.384 56.400 0.128 0.000 0.936 288 E CB 0.244 29.999 29.700 0.092 0.000 1.002 288 E HN 0.459 nan 8.360 nan 0.000 0.488 289 Y N 1.112 121.452 120.300 0.066 0.000 2.740 289 Y HA 0.323 4.872 4.550 -0.002 0.000 0.257 289 Y C 2.097 177.931 175.900 -0.110 0.000 1.064 289 Y CA 0.305 58.439 58.100 0.056 0.000 1.351 289 Y CB 0.457 38.957 38.460 0.066 0.000 1.439 289 Y HN -0.222 nan 8.280 nan 0.000 0.488 290 R N -0.318 120.270 120.500 0.147 0.000 2.075 290 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 290 R C 2.189 178.475 176.300 -0.023 0.000 1.126 290 R CA 1.723 57.856 56.100 0.055 0.000 0.963 290 R CB -0.338 30.031 30.300 0.115 0.000 0.858 290 R HN 0.224 nan 8.270 nan 0.000 0.435 291 S N 0.693 116.405 115.700 0.019 0.000 2.357 291 S HA -0.019 4.449 4.470 -0.002 0.000 0.221 291 S C -1.011 173.610 174.600 0.035 0.000 1.031 291 S CA 1.019 59.247 58.200 0.047 0.000 0.982 291 S CB -0.839 62.405 63.200 0.074 0.000 0.853 291 S HN 0.181 nan 8.310 nan 0.000 0.458 292 P HA -0.037 nan 4.420 nan 0.000 0.218 292 P C 1.230 178.450 177.300 -0.133 0.000 1.148 292 P CA 1.050 64.185 63.100 0.058 0.000 0.822 292 P CB -0.002 31.825 31.700 0.212 0.000 0.784 293 R N -0.633 119.579 120.500 -0.480 0.000 2.073 293 R HA -0.079 4.259 4.340 -0.002 0.000 0.234 293 R C 2.136 178.385 176.300 -0.085 0.000 1.134 293 R CA 1.249 57.026 56.100 -0.538 0.000 0.952 293 R CB -1.398 28.520 30.300 -0.636 0.000 0.850 293 R HN 0.083 nan 8.270 nan 0.000 0.433 294 V N 1.225 121.213 119.914 0.123 0.000 2.287 294 V HA -0.295 3.823 4.120 -0.002 0.000 0.248 294 V C 2.477 178.790 176.094 0.364 0.000 1.053 294 V CA 2.065 64.584 62.300 0.365 0.000 1.027 294 V CB -0.814 31.154 31.823 0.243 0.000 0.646 294 V HN 0.450 nan 8.190 nan 0.000 0.447 295 A N -0.348 122.620 122.820 0.245 0.000 1.908 295 A HA -0.177 4.141 4.320 -0.002 0.000 0.218 295 A C 2.390 180.222 177.584 0.413 0.000 1.181 295 A CA 2.231 54.474 52.037 0.344 0.000 0.627 295 A CB -0.716 18.523 19.000 0.398 0.000 0.818 295 A HN 0.351 nan 8.150 nan 0.000 0.445 296 V N -1.539 118.447 119.914 0.119 0.000 2.358 296 V HA -0.247 3.871 4.120 -0.002 0.000 0.246 296 V C 2.369 178.504 176.094 0.068 0.000 1.047 296 V CA 1.822 64.044 62.300 -0.130 0.000 1.035 296 V CB -1.055 30.488 31.823 -0.467 0.000 0.658 296 V HN 0.638 nan 8.190 nan 0.000 0.452 297 Y N -0.596 119.759 120.300 0.092 0.000 2.274 297 Y HA -0.164 4.384 4.550 -0.003 0.000 0.290 297 Y C 2.432 178.385 175.900 0.089 0.000 1.145 297 Y CA 1.177 59.263 58.100 -0.023 0.000 1.203 297 Y CB -0.679 37.578 38.460 -0.337 0.000 0.984 297 Y HN 0.198 nan 8.280 nan 0.000 0.533 298 M N -1.753 118.120 119.600 0.454 0.000 2.067 298 M HA -0.226 4.253 4.480 -0.002 0.000 0.260 298 M C 2.064 178.653 176.300 0.481 0.000 1.069 298 M CA 1.907 57.506 55.300 0.499 0.000 1.117 298 M CB -0.717 32.118 32.600 0.391 0.000 1.334 298 M HN 0.265 nan 8.290 nan 0.000 0.407 299 F N 0.327 120.469 119.950 0.320 0.000 2.120 299 F HA -0.319 4.206 4.527 -0.002 0.000 0.300 299 F C 2.346 178.271 175.800 0.207 0.000 1.095 299 F CA 1.833 59.931 58.000 0.163 0.000 1.249 299 F CB -0.804 38.258 39.000 0.104 0.000 0.995 299 F HN 0.151 nan 8.300 nan 0.000 0.480 300 Y N 0.483 120.787 120.300 0.006 0.000 2.097 300 Y HA -0.294 4.255 4.550 -0.002 0.000 0.282 300 Y C 2.566 178.374 175.900 -0.154 0.000 1.152 300 Y CA 2.525 60.541 58.100 -0.140 0.000 1.136 300 Y CB -1.215 37.228 38.460 -0.028 0.000 0.975 300 Y HN 0.224 nan 8.280 nan 0.000 0.498 301 H N -1.422 117.592 119.070 -0.094 0.000 2.387 301 H HA -0.157 4.398 4.556 -0.003 0.000 0.299 301 H C 1.921 177.223 175.328 -0.043 0.000 1.099 301 H CA 2.123 58.134 56.048 -0.062 0.000 1.315 301 H CB -0.751 29.102 29.762 0.151 0.000 1.380 301 H HN 0.482 nan 8.280 nan 0.000 0.513 302 F N 0.653 120.591 119.950 -0.021 0.000 2.069 302 F HA -0.256 4.270 4.527 -0.002 0.000 0.298 302 F C 2.200 177.787 175.800 -0.356 0.000 1.113 302 F CA 1.194 59.106 58.000 -0.147 0.000 1.214 302 F CB -0.684 38.260 39.000 -0.094 0.000 0.978 302 F HN -0.066 nan 8.300 nan 0.000 0.474 303 V N 1.163 120.808 119.914 -0.448 0.000 2.282 303 V HA -0.354 3.765 4.120 -0.002 0.000 0.249 303 V C 2.537 178.351 176.094 -0.467 0.000 1.057 303 V CA 2.220 64.208 62.300 -0.520 0.000 1.032 303 V CB -0.848 30.644 31.823 -0.552 0.000 0.645 303 V HN 0.427 nan 8.190 nan 0.000 0.447 304 L N 0.167 121.093 121.223 -0.495 0.000 2.012 304 L HA -0.136 4.202 4.340 -0.002 0.000 0.210 304 L C 2.699 179.278 176.870 -0.486 0.000 1.073 304 L CA 1.912 56.529 54.840 -0.372 0.000 0.748 304 L CB -1.365 40.534 42.059 -0.266 0.000 0.891 304 L HN 0.487 nan 8.230 nan 0.000 0.431 305 G N -0.370 107.901 108.800 -0.881 0.000 2.446 305 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.217 305 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.217 305 G C 1.509 175.914 174.900 -0.824 0.000 1.168 305 G CA 0.707 45.001 45.100 -1.343 0.000 0.771 305 G HN 0.291 nan 8.290 nan 0.000 0.551 306 F N 2.266 121.653 119.950 -0.938 0.000 2.269 306 F HA 0.083 4.608 4.527 -0.002 0.000 0.301 306 F C 2.757 178.279 175.800 -0.464 0.000 1.082 306 F CA 1.103 58.646 58.000 -0.763 0.000 1.360 306 F CB 0.024 38.489 39.000 -0.892 0.000 1.041 306 F HN 0.224 nan 8.300 nan 0.000 0.512 307 A N -0.824 121.833 122.820 -0.271 0.000 2.015 307 A HA -0.164 4.154 4.320 -0.002 0.000 0.219 307 A C 2.081 179.530 177.584 -0.226 0.000 1.163 307 A CA 1.912 53.840 52.037 -0.182 0.000 0.646 307 A CB -1.303 17.616 19.000 -0.135 0.000 0.806 307 A HN 0.454 nan 8.150 nan 0.000 0.448 308 T N -3.149 111.223 114.554 -0.302 0.000 3.086 308 T HA 0.168 4.517 4.350 -0.002 0.000 0.250 308 T C 0.771 175.292 174.700 -0.298 0.000 1.074 308 T CA -0.224 61.729 62.100 -0.245 0.000 0.988 308 T CB -0.343 68.405 68.868 -0.201 0.000 0.988 308 T HN 0.399 nan 8.240 nan 0.000 0.530 309 R N 3.022 123.259 120.500 -0.437 0.000 2.449 309 R HA 0.271 4.609 4.340 -0.002 0.000 0.296 309 R C -1.807 174.292 176.300 -0.336 0.000 1.047 309 R CA -1.220 54.603 56.100 -0.460 0.000 1.018 309 R CB 0.259 30.121 30.300 -0.730 0.000 0.962 309 R HN 0.276 nan 8.270 nan 0.000 0.428 310 P HA 0.000 nan 4.420 nan 0.000 0.216 310 P CA 0.000 62.993 63.100 -0.179 0.000 0.800 310 P CB 0.000 31.619 31.700 -0.135 0.000 0.726