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 3hl0_1_B DATA FIRST_RESID 2 DATA SEQUENCE QPFVYXAAPA RIVFSAGSSA DVAEEIRRLG LSRALVLSTP QQKGDAEALA DATA SEQUENCE SRLGRLAAGV FSEAAXHTPV EVTKTAVEAY RAAGADCVVS LGGGSTTGLG DATA SEQUENCE KAIALRTDAA QIVIPTTYAG SEVTPILGQT ENGVKTTXRG PEILPEVVIY DATA SEQUENCE DAELTLGLPV AISXTSGLNA XAHAAEALYA RDRNPIASXX AVEGLRAXIE DATA SEQUENCE ALPVVRQAPH DIGARETALY GAWLCGTVLG AVGXSLHHKL CHTLGGSLDL DATA SEQUENCE PHAETHAVLL PHTIAYVEEA APNLLAPLAA LVGGRAGAGL FDFAARLGAP DATA SEQUENCE SSLAALGVGA DDLDPXAELA TANPYWCPRP IEKTAIRDLL QRAFEGARP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.109 176.000 0.181 0.000 1.003 2 Q CA 0.000 55.874 55.803 0.118 0.000 1.022 2 Q CB 0.000 28.804 28.738 0.110 0.000 1.108 3 P HA 0.761 nan 4.420 nan 0.000 0.269 3 P C -0.573 176.818 177.300 0.152 0.000 1.215 3 P CA 0.029 63.150 63.100 0.035 0.000 0.780 3 P CB -0.149 31.541 31.700 -0.016 0.000 0.898 4 F N -1.276 118.674 119.950 -0.001 0.000 2.686 4 F HA 0.667 5.194 4.527 0.000 0.000 0.311 4 F C -1.676 174.135 175.800 0.017 0.000 1.128 4 F CA -1.333 56.669 58.000 0.004 0.000 0.946 4 F CB 0.828 39.836 39.000 0.012 0.000 1.336 4 F HN 0.074 nan 8.300 nan 0.000 0.457 5 V N 1.979 122.050 119.914 0.262 0.000 2.680 5 V HA 0.540 4.660 4.120 -0.000 0.000 0.309 5 V C -1.272 175.053 176.094 0.386 0.000 1.052 5 V CA -0.703 61.712 62.300 0.191 0.000 0.908 5 V CB 1.621 33.479 31.823 0.059 0.000 1.001 5 V HN 0.940 nan 8.190 nan 0.000 0.431 9 A N 2.651 125.428 122.820 -0.071 0.000 2.312 9 A HA 0.924 5.244 4.320 -0.000 0.000 0.328 9 A C -2.203 175.386 177.584 0.009 0.000 1.158 9 A CA -1.523 50.497 52.037 -0.029 0.000 0.821 9 A CB -0.040 18.945 19.000 -0.025 0.000 1.170 9 A HN 0.778 nan 8.150 nan 0.000 0.490 10 P HA 0.470 nan 4.420 nan 0.000 0.268 10 P C -0.555 176.774 177.300 0.048 0.000 1.204 10 P CA 0.228 63.350 63.100 0.037 0.000 0.768 10 P CB 1.088 32.805 31.700 0.028 0.000 0.842 11 A N 2.723 125.586 122.820 0.072 0.000 2.594 11 A HA 0.650 4.970 4.320 -0.000 0.000 0.295 11 A C -0.873 176.762 177.584 0.085 0.000 1.071 11 A CA -0.895 51.188 52.037 0.076 0.000 0.685 11 A CB 1.692 20.754 19.000 0.103 0.000 1.285 11 A HN 0.598 nan 8.150 nan 0.000 0.405 12 R N 1.952 122.485 120.500 0.056 0.000 2.393 12 R HA 0.604 4.944 4.340 -0.000 0.000 0.315 12 R C -1.464 174.847 176.300 0.018 0.000 0.952 12 R CA -0.549 55.578 56.100 0.044 0.000 0.842 12 R CB 0.646 30.960 30.300 0.024 0.000 1.163 12 R HN 0.569 nan 8.270 nan 0.000 0.450 13 I N 5.865 126.446 120.570 0.018 0.000 2.355 13 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 13 I C -0.384 175.709 176.117 -0.039 0.000 0.999 13 I CA -0.866 60.401 61.300 -0.055 0.000 1.163 13 I CB 1.533 39.432 38.000 -0.169 0.000 1.316 13 I HN 0.357 nan 8.210 nan 0.000 0.454 14 V N 7.480 127.377 119.914 -0.029 0.000 2.384 14 V HA 0.403 4.523 4.120 -0.000 0.000 0.287 14 V C -0.693 175.442 176.094 0.069 0.000 1.020 14 V CA -0.595 61.712 62.300 0.011 0.000 0.850 14 V CB 1.903 33.713 31.823 -0.022 0.000 0.987 14 V HN 0.519 nan 8.190 nan 0.000 0.436 15 F N 5.119 125.043 119.950 -0.042 0.000 2.577 15 F HA 0.715 5.242 4.527 -0.000 0.000 0.344 15 F C -0.032 175.764 175.800 -0.007 0.000 1.145 15 F CA 0.052 58.046 58.000 -0.010 0.000 0.996 15 F CB 1.501 40.445 39.000 -0.094 0.000 1.248 15 F HN 0.572 nan 8.300 nan 0.000 0.447 16 S N 3.995 119.674 115.700 -0.036 0.000 2.558 16 S HA 0.723 5.193 4.470 -0.000 0.000 0.277 16 S C -0.981 173.579 174.600 -0.066 0.000 1.143 16 S CA -0.852 57.368 58.200 0.033 0.000 0.865 16 S CB 0.877 64.109 63.200 0.053 0.000 1.102 16 S HN 1.075 nan 8.310 nan 0.000 0.454 17 A N 1.123 123.930 122.820 -0.022 0.000 2.548 17 A HA 0.557 4.877 4.320 -0.000 0.000 0.247 17 A C 1.605 179.173 177.584 -0.027 0.000 1.067 17 A CA 0.663 52.681 52.037 -0.032 0.000 0.757 17 A CB -1.379 17.622 19.000 0.001 0.000 0.996 17 A HN 2.735 nan 8.150 nan 0.000 0.504 18 G N 1.547 110.324 108.800 -0.038 0.000 2.175 18 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 18 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 18 G C 1.295 176.175 174.900 -0.034 0.000 0.982 18 G CA 1.026 46.109 45.100 -0.028 0.000 0.641 18 G HN 2.058 nan 8.290 nan 0.000 0.527 19 S N 0.726 116.396 115.700 -0.049 0.000 2.442 19 S HA -0.038 4.432 4.470 -0.000 0.000 0.236 19 S C 2.390 176.959 174.600 -0.051 0.000 1.007 19 S CA 1.887 60.058 58.200 -0.049 0.000 0.965 19 S CB -0.445 62.716 63.200 -0.065 0.000 0.773 19 S HN 1.746 nan 8.310 nan 0.000 0.504 20 S N 1.290 116.956 115.700 -0.055 0.000 2.555 20 S HA 0.345 4.815 4.470 -0.000 0.000 0.230 20 S C 1.731 176.309 174.600 -0.036 0.000 0.978 20 S CA 0.304 58.474 58.200 -0.051 0.000 0.934 20 S CB -0.457 62.711 63.200 -0.054 0.000 0.766 20 S HN 0.728 nan 8.310 nan 0.000 0.533 21 A N 1.529 124.331 122.820 -0.030 0.000 2.168 21 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 21 A C 1.264 178.837 177.584 -0.019 0.000 1.152 21 A CA 0.915 52.939 52.037 -0.021 0.000 0.716 21 A CB -0.167 18.823 19.000 -0.017 0.000 0.794 21 A HN 0.493 nan 8.150 nan 0.000 0.465 22 D N -0.509 119.877 120.400 -0.023 0.000 2.463 22 D HA 0.192 4.832 4.640 -0.000 0.000 0.224 22 D C 1.393 177.680 176.300 -0.022 0.000 1.174 22 D CA 0.013 54.001 54.000 -0.019 0.000 0.829 22 D CB 0.585 41.374 40.800 -0.018 0.000 0.993 22 D HN 0.162 nan 8.370 nan 0.000 0.497 23 V N 1.284 121.182 119.914 -0.026 0.000 2.332 23 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 23 V C 2.661 178.743 176.094 -0.019 0.000 1.055 23 V CA 2.052 64.336 62.300 -0.027 0.000 1.038 23 V CB -0.564 31.242 31.823 -0.028 0.000 0.651 23 V HN 0.268 nan 8.190 nan 0.000 0.450 24 A N -0.306 122.505 122.820 -0.015 0.000 1.908 24 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 24 A C 2.295 179.872 177.584 -0.010 0.000 1.181 24 A CA 2.072 54.102 52.037 -0.012 0.000 0.627 24 A CB -0.539 18.455 19.000 -0.011 0.000 0.818 24 A HN 0.634 nan 8.150 nan 0.000 0.445 25 E N -0.463 119.731 120.200 -0.010 0.000 2.110 25 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 25 E C 1.762 178.358 176.600 -0.008 0.000 0.988 25 E CA 1.223 57.618 56.400 -0.008 0.000 0.804 25 E CB -0.032 29.663 29.700 -0.007 0.000 0.745 25 E HN 0.570 nan 8.360 nan 0.000 0.458 26 E N 0.338 120.531 120.200 -0.012 0.000 2.107 26 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 26 E C 2.207 178.801 176.600 -0.009 0.000 0.982 26 E CA 0.701 57.094 56.400 -0.013 0.000 0.809 26 E CB -0.114 29.573 29.700 -0.022 0.000 0.756 26 E HN 0.453 nan 8.360 nan 0.000 0.459 27 I N 0.773 121.338 120.570 -0.010 0.000 2.202 27 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 27 I C 2.604 178.719 176.117 -0.004 0.000 1.091 27 I CA 1.042 62.339 61.300 -0.006 0.000 1.368 27 I CB -0.197 37.799 38.000 -0.007 0.000 1.058 27 I HN -0.016 nan 8.210 nan 0.000 0.410 28 R N 0.249 120.746 120.500 -0.005 0.000 2.096 28 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 28 R C 2.428 178.727 176.300 -0.001 0.000 1.127 28 R CA 1.161 57.259 56.100 -0.004 0.000 0.968 28 R CB -0.395 29.902 30.300 -0.004 0.000 0.861 28 R HN 0.319 nan 8.270 nan 0.000 0.440 29 R N 1.103 121.603 120.500 -0.001 0.000 2.120 29 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 29 R C 1.809 178.111 176.300 0.003 0.000 1.123 29 R CA 1.112 57.213 56.100 0.001 0.000 0.975 29 R CB -0.116 30.185 30.300 0.001 0.000 0.866 29 R HN 0.211 nan 8.270 nan 0.000 0.446 30 L N -0.344 120.880 121.223 0.003 0.000 2.552 30 L HA 0.131 4.471 4.340 -0.000 0.000 0.227 30 L C 1.152 178.025 176.870 0.005 0.000 1.146 30 L CA 0.624 55.467 54.840 0.005 0.000 0.858 30 L CB 0.143 42.205 42.059 0.006 0.000 0.969 30 L HN 0.575 nan 8.230 nan 0.000 0.451 31 G N 0.372 109.173 108.800 0.003 0.000 2.143 31 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 31 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 31 G C 0.087 174.988 174.900 0.001 0.000 0.991 31 G CA -0.020 45.081 45.100 0.002 0.000 0.689 31 G HN 0.235 nan 8.290 nan 0.000 0.522 32 L N -0.203 121.020 121.223 0.000 0.000 2.332 32 L HA 0.755 5.095 4.340 -0.000 0.000 0.269 32 L C 1.341 178.207 176.870 -0.008 0.000 1.016 32 L CA -0.092 54.747 54.840 -0.001 0.000 0.809 32 L CB 1.948 44.010 42.059 0.005 0.000 1.280 32 L HN 0.396 nan 8.230 nan 0.000 0.447 33 S N -0.708 114.982 115.700 -0.016 0.000 2.820 33 S HA 0.269 4.739 4.470 -0.000 0.000 0.265 33 S C 0.334 174.914 174.600 -0.032 0.000 1.043 33 S CA -0.597 57.591 58.200 -0.021 0.000 1.245 33 S CB 0.427 63.615 63.200 -0.020 0.000 1.187 33 S HN 0.660 nan 8.310 nan 0.000 0.673 34 R N 1.621 122.094 120.500 -0.045 0.000 2.721 34 R HA 0.630 4.970 4.340 -0.000 0.000 0.272 34 R C -0.997 175.252 176.300 -0.085 0.000 1.721 34 R CA -0.077 55.981 56.100 -0.071 0.000 1.325 34 R CB 1.515 31.756 30.300 -0.100 0.000 1.271 34 R HN 0.341 nan 8.270 nan 0.000 0.556 35 A N 2.536 125.327 122.820 -0.048 0.000 2.309 35 A HA 0.443 4.763 4.320 -0.000 0.000 0.298 35 A C -0.620 176.952 177.584 -0.019 0.000 1.165 35 A CA -0.535 51.489 52.037 -0.021 0.000 0.821 35 A CB 0.648 19.648 19.000 -0.001 0.000 1.102 35 A HN 0.526 nan 8.150 nan 0.000 0.500 36 L N 4.083 125.314 121.223 0.013 0.000 2.257 36 L HA 0.491 4.831 4.340 -0.000 0.000 0.290 36 L C -0.463 176.456 176.870 0.082 0.000 1.044 36 L CA -0.012 54.860 54.840 0.054 0.000 0.810 36 L CB 1.218 43.340 42.059 0.104 0.000 1.193 36 L HN 0.416 nan 8.230 nan 0.000 0.425 37 V N 6.761 126.717 119.914 0.070 0.000 2.461 37 V HA 0.322 4.442 4.120 -0.000 0.000 0.275 37 V C 0.310 176.463 176.094 0.099 0.000 1.047 37 V CA -0.380 61.958 62.300 0.063 0.000 0.955 37 V CB 1.050 32.895 31.823 0.036 0.000 0.988 37 V HN 0.598 nan 8.190 nan 0.000 0.471 38 L N 5.133 126.412 121.223 0.094 0.000 2.334 38 L HA 0.872 5.212 4.340 -0.000 0.000 0.273 38 L C 0.130 177.045 176.870 0.074 0.000 1.013 38 L CA -0.093 54.825 54.840 0.130 0.000 0.816 38 L CB 2.004 44.141 42.059 0.130 0.000 1.278 38 L HN 0.852 nan 8.230 nan 0.000 0.431 39 S N -0.493 115.247 115.700 0.066 0.000 2.661 39 S HA 0.543 5.013 4.470 -0.000 0.000 0.268 39 S C -0.514 174.085 174.600 -0.003 0.000 1.162 39 S CA -0.511 57.700 58.200 0.019 0.000 0.817 39 S CB 1.516 64.713 63.200 -0.005 0.000 1.141 39 S HN 0.675 nan 8.310 nan 0.000 0.477 40 T N -1.205 113.337 114.554 -0.019 0.000 2.816 40 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 40 T C -2.065 172.598 174.700 -0.063 0.000 0.993 40 T CA -1.365 60.711 62.100 -0.039 0.000 0.994 40 T CB 0.200 69.049 68.868 -0.032 0.000 1.025 40 T HN 0.347 nan 8.240 nan 0.000 0.529 41 P HA -0.147 nan 4.420 nan 0.000 0.215 41 P C 1.876 179.141 177.300 -0.058 0.000 1.153 41 P CA 1.074 64.126 63.100 -0.081 0.000 0.853 41 P CB -0.056 31.599 31.700 -0.076 0.000 0.788 42 Q N -0.955 118.818 119.800 -0.045 0.000 2.369 42 Q HA -0.106 4.234 4.340 -0.000 0.000 0.206 42 Q C 1.108 177.089 176.000 -0.032 0.000 0.963 42 Q CA 1.200 56.981 55.803 -0.035 0.000 0.894 42 Q CB -0.610 28.110 28.738 -0.030 0.000 0.965 42 Q HN 0.300 nan 8.270 nan 0.000 0.475 43 Q N 0.717 120.497 119.800 -0.034 0.000 2.198 43 Q HA 0.181 4.521 4.340 -0.000 0.000 0.209 43 Q C 1.219 177.201 176.000 -0.030 0.000 0.848 43 Q CA 0.032 55.818 55.803 -0.029 0.000 0.974 43 Q CB 0.682 29.405 28.738 -0.025 0.000 1.115 43 Q HN 0.433 nan 8.270 nan 0.000 0.494 44 K N 0.627 121.004 120.400 -0.039 0.000 2.074 44 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 44 K C 1.810 178.393 176.600 -0.029 0.000 1.048 44 K CA 1.599 57.861 56.287 -0.041 0.000 0.926 44 K CB -0.179 32.288 32.500 -0.055 0.000 0.713 44 K HN 0.292 nan 8.250 nan 0.000 0.444 45 G N 0.872 109.657 108.800 -0.025 0.000 2.440 45 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 45 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 45 G C 0.976 175.866 174.900 -0.016 0.000 1.154 45 G CA 1.281 46.370 45.100 -0.019 0.000 0.767 45 G HN 0.347 nan 8.290 nan 0.000 0.552 46 D N 0.797 121.187 120.400 -0.017 0.000 2.117 46 D HA 0.018 4.658 4.640 -0.000 0.000 0.197 46 D C 2.789 179.081 176.300 -0.013 0.000 0.987 46 D CA 1.204 55.195 54.000 -0.015 0.000 0.829 46 D CB -0.415 40.375 40.800 -0.017 0.000 0.961 46 D HN 0.310 nan 8.370 nan 0.000 0.460 47 A N 0.966 123.778 122.820 -0.013 0.000 1.898 47 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 47 A C 2.031 179.612 177.584 -0.005 0.000 1.181 47 A CA 1.159 53.192 52.037 -0.006 0.000 0.620 47 A CB -0.268 18.730 19.000 -0.002 0.000 0.819 47 A HN 0.026 nan 8.150 nan 0.000 0.442 48 E N 0.041 120.236 120.200 -0.009 0.000 2.072 48 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 48 E C 2.349 178.945 176.600 -0.008 0.000 0.985 48 E CA 1.210 57.605 56.400 -0.008 0.000 0.801 48 E CB -0.557 29.136 29.700 -0.012 0.000 0.750 48 E HN 0.568 nan 8.360 nan 0.000 0.452 49 A N 1.336 124.151 122.820 -0.009 0.000 1.902 49 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 49 A C 2.238 179.817 177.584 -0.009 0.000 1.181 49 A CA 1.242 53.273 52.037 -0.009 0.000 0.623 49 A CB -0.554 18.440 19.000 -0.010 0.000 0.818 49 A HN 0.243 nan 8.150 nan 0.000 0.443 50 L N -0.175 121.043 121.223 -0.009 0.000 2.046 50 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 50 L C 2.609 179.475 176.870 -0.007 0.000 1.077 50 L CA 2.227 57.061 54.840 -0.010 0.000 0.747 50 L CB -0.904 41.148 42.059 -0.011 0.000 0.896 50 L HN 0.325 nan 8.230 nan 0.000 0.432 51 A N -1.421 121.397 122.820 -0.004 0.000 1.933 51 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 51 A C 2.398 179.979 177.584 -0.005 0.000 1.175 51 A CA 1.954 53.990 52.037 -0.003 0.000 0.628 51 A CB -0.963 18.038 19.000 0.002 0.000 0.814 51 A HN 0.536 nan 8.150 nan 0.000 0.444 52 S N -0.651 115.045 115.700 -0.006 0.000 2.368 52 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 52 S C 2.072 176.668 174.600 -0.007 0.000 1.030 52 S CA 1.372 59.568 58.200 -0.007 0.000 0.999 52 S CB -0.305 62.891 63.200 -0.007 0.000 0.844 52 S HN 0.606 nan 8.310 nan 0.000 0.459 53 R N 0.636 121.131 120.500 -0.008 0.000 2.127 53 R HA 0.015 4.355 4.340 -0.000 0.000 0.238 53 R C 1.992 178.287 176.300 -0.009 0.000 1.134 53 R CA 0.973 57.068 56.100 -0.009 0.000 0.975 53 R CB -0.443 29.851 30.300 -0.010 0.000 0.865 53 R HN 0.378 nan 8.270 nan 0.000 0.447 54 L N -0.115 121.102 121.223 -0.009 0.000 2.362 54 L HA -0.025 4.315 4.340 -0.000 0.000 0.219 54 L C 1.612 178.476 176.870 -0.009 0.000 1.134 54 L CA 0.599 55.433 54.840 -0.009 0.000 0.807 54 L CB -0.850 41.203 42.059 -0.009 0.000 0.927 54 L HN 0.428 nan 8.230 nan 0.000 0.447 55 G N 1.853 110.648 108.800 -0.009 0.000 2.622 55 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.307 55 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.307 55 G C 0.894 175.788 174.900 -0.011 0.000 1.226 55 G CA 0.753 45.848 45.100 -0.009 0.000 0.997 55 G HN 0.524 nan 8.290 nan 0.000 0.551 56 R N 0.703 121.196 120.500 -0.011 0.000 2.241 56 R HA 0.215 4.555 4.340 -0.000 0.000 0.224 56 R C 2.465 178.755 176.300 -0.017 0.000 1.101 56 R CA 1.841 57.933 56.100 -0.013 0.000 0.995 56 R CB -0.420 29.872 30.300 -0.013 0.000 0.870 56 R HN 0.489 nan 8.270 nan 0.000 0.463 57 L N 0.879 122.093 121.223 -0.015 0.000 2.478 57 L HA 0.165 4.505 4.340 -0.000 0.000 0.223 57 L C 0.908 177.767 176.870 -0.020 0.000 1.140 57 L CA -0.011 54.819 54.840 -0.017 0.000 0.842 57 L CB -0.104 41.946 42.059 -0.014 0.000 0.953 57 L HN 0.220 nan 8.230 nan 0.000 0.452 58 A N -0.062 122.748 122.820 -0.017 0.000 2.302 58 A HA 0.580 4.900 4.320 -0.000 0.000 0.295 58 A C 0.939 178.509 177.584 -0.022 0.000 1.235 58 A CA 0.166 52.194 52.037 -0.015 0.000 0.876 58 A CB 0.786 19.782 19.000 -0.008 0.000 1.133 58 A HN 0.240 nan 8.150 nan 0.000 0.533 59 A N 2.402 125.202 122.820 -0.033 0.000 2.147 59 A HA 0.579 4.899 4.320 -0.000 0.000 0.211 59 A C 1.072 178.640 177.584 -0.028 0.000 1.160 59 A CA 1.026 53.035 52.037 -0.045 0.000 0.781 59 A CB -0.085 18.862 19.000 -0.088 0.000 0.842 59 A HN 2.096 nan 8.150 nan 0.000 0.475 60 G N -2.337 106.459 108.800 -0.006 0.000 2.322 60 G HA2 0.446 4.406 3.960 -0.000 0.000 0.295 60 G HA3 0.446 4.406 3.960 -0.000 0.000 0.295 60 G C -1.870 173.059 174.900 0.048 0.000 1.369 60 G CA -0.066 45.047 45.100 0.022 0.000 0.821 60 G HN 0.486 nan 8.290 nan 0.000 0.536 61 V N 0.313 120.268 119.914 0.070 0.000 2.638 61 V HA 0.697 4.817 4.120 -0.000 0.000 0.306 61 V C -1.377 174.805 176.094 0.147 0.000 1.052 61 V CA -0.566 61.784 62.300 0.083 0.000 0.885 61 V CB 1.689 33.531 31.823 0.033 0.000 0.999 61 V HN 0.814 nan 8.190 nan 0.000 0.424 62 F N 4.438 124.396 119.950 0.013 0.000 2.496 62 F HA 0.564 5.091 4.527 0.000 0.000 0.341 62 F C 0.496 176.302 175.800 0.009 0.000 1.134 62 F CA -0.289 57.720 58.000 0.015 0.000 0.968 62 F CB 2.004 41.021 39.000 0.029 0.000 1.205 62 F HN 0.419 nan 8.300 nan 0.000 0.436 63 S N 2.840 118.259 115.700 -0.469 0.000 2.384 63 S HA 0.338 4.808 4.470 -0.000 0.000 0.227 63 S C -0.271 174.085 174.600 -0.406 0.000 1.257 63 S CA -0.510 57.514 58.200 -0.293 0.000 1.249 63 S CB -0.167 62.932 63.200 -0.169 0.000 1.018 63 S HN 0.772 nan 8.310 nan 0.000 0.478 64 E N 1.178 121.014 120.200 -0.606 0.000 2.789 64 E HA 0.347 4.697 4.350 -0.000 0.000 0.208 64 E C 0.222 176.801 176.600 -0.035 0.000 0.988 64 E CA -0.458 55.731 56.400 -0.351 0.000 1.092 64 E CB 1.003 30.412 29.700 -0.484 0.000 1.066 64 E HN 0.706 nan 8.360 nan 0.000 0.465 65 A N 1.528 124.370 122.820 0.037 0.000 2.540 65 A HA 0.458 4.778 4.320 -0.000 0.000 0.239 65 A C 0.329 177.930 177.584 0.029 0.000 1.061 65 A CA 0.444 52.534 52.037 0.088 0.000 0.758 65 A CB 0.256 19.298 19.000 0.070 0.000 0.991 65 A HN 0.313 nan 8.150 nan 0.000 0.502 69 T N 2.147 116.762 114.554 0.102 0.000 3.501 69 T HA -0.115 4.235 4.350 -0.000 0.000 0.411 69 T C -2.799 171.940 174.700 0.065 0.000 0.766 69 T CA 0.212 62.353 62.100 0.069 0.000 2.129 69 T CB -0.998 67.902 68.868 0.054 0.000 1.711 69 T HN 0.232 nan 8.240 nan 0.000 0.712 70 P HA 0.290 nan 4.420 nan 0.000 0.271 70 P C 1.223 178.547 177.300 0.040 0.000 1.216 70 P CA -0.362 62.772 63.100 0.056 0.000 0.771 70 P CB 0.889 32.623 31.700 0.057 0.000 0.864 71 V N 2.766 122.697 119.914 0.029 0.000 2.407 71 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 71 V C 2.334 178.437 176.094 0.015 0.000 1.055 71 V CA 1.824 64.132 62.300 0.014 0.000 1.049 71 V CB -0.952 30.876 31.823 0.008 0.000 0.662 71 V HN 0.555 nan 8.190 nan 0.000 0.455 72 E N -0.092 120.124 120.200 0.026 0.000 2.106 72 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 72 E C 2.298 178.927 176.600 0.048 0.000 0.984 72 E CA 1.108 57.527 56.400 0.031 0.000 0.806 72 E CB -0.349 29.371 29.700 0.033 0.000 0.750 72 E HN 0.499 nan 8.360 nan 0.000 0.458 73 V N 1.205 121.159 119.914 0.067 0.000 2.358 73 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 73 V C 2.367 178.500 176.094 0.065 0.000 1.047 73 V CA 2.004 64.376 62.300 0.120 0.000 1.035 73 V CB -0.832 31.077 31.823 0.143 0.000 0.658 73 V HN 0.261 nan 8.190 nan 0.000 0.452 74 T N -0.274 114.287 114.554 0.012 0.000 2.720 74 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 74 T C 1.935 176.577 174.700 -0.096 0.000 1.037 74 T CA 1.633 63.697 62.100 -0.060 0.000 1.144 74 T CB -0.236 68.605 68.868 -0.045 0.000 0.864 74 T HN 0.475 nan 8.240 nan 0.000 0.444 75 K N 0.410 120.782 120.400 -0.048 0.000 2.057 75 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 75 K C 2.592 179.157 176.600 -0.058 0.000 1.049 75 K CA 1.533 57.792 56.287 -0.047 0.000 0.931 75 K CB -0.371 32.120 32.500 -0.015 0.000 0.714 75 K HN 0.277 nan 8.250 nan 0.000 0.440 76 T N 1.081 115.618 114.554 -0.028 0.000 2.746 76 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 76 T C 1.995 176.569 174.700 -0.209 0.000 1.039 76 T CA 1.349 63.450 62.100 0.001 0.000 1.142 76 T CB -0.225 68.743 68.868 0.166 0.000 0.866 76 T HN 0.324 nan 8.240 nan 0.000 0.444 77 A N 0.926 123.420 122.820 -0.543 0.000 1.902 77 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 77 A C 2.572 179.880 177.584 -0.460 0.000 1.181 77 A CA 1.275 52.652 52.037 -1.099 0.000 0.623 77 A CB -0.969 17.382 19.000 -1.082 0.000 0.818 77 A HN 0.358 nan 8.150 nan 0.000 0.443 78 V N 0.030 119.787 119.914 -0.261 0.000 2.427 78 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 78 V C 2.366 178.437 176.094 -0.038 0.000 1.051 78 V CA 2.195 64.413 62.300 -0.135 0.000 1.048 78 V CB -0.808 30.936 31.823 -0.131 0.000 0.666 78 V HN 0.640 nan 8.190 nan 0.000 0.456 79 E N 0.360 120.528 120.200 -0.054 0.000 2.085 79 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 79 E C 2.321 178.925 176.600 0.008 0.000 0.994 79 E CA 1.413 57.808 56.400 -0.008 0.000 0.801 79 E CB -0.336 29.363 29.700 -0.001 0.000 0.743 79 E HN 0.613 nan 8.360 nan 0.000 0.453 80 A N 0.606 123.412 122.820 -0.024 0.000 1.898 80 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 80 A C 2.017 179.621 177.584 0.032 0.000 1.181 80 A CA 1.287 53.334 52.037 0.017 0.000 0.620 80 A CB -0.783 18.235 19.000 0.031 0.000 0.819 80 A HN 0.420 nan 8.150 nan 0.000 0.442 81 Y N 0.559 120.793 120.300 -0.111 0.000 2.128 81 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 81 Y C 2.563 178.434 175.900 -0.049 0.000 1.154 81 Y CA 2.236 60.289 58.100 -0.078 0.000 1.149 81 Y CB -0.175 38.223 38.460 -0.103 0.000 0.976 81 Y HN 0.238 nan 8.280 nan 0.000 0.505 82 R N -0.179 120.425 120.500 0.174 0.000 2.092 82 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 82 R C 2.501 178.796 176.300 -0.008 0.000 1.119 82 R CA 1.021 57.172 56.100 0.085 0.000 0.970 82 R CB -0.578 29.779 30.300 0.096 0.000 0.864 82 R HN 0.436 nan 8.270 nan 0.000 0.440 83 A N 1.175 123.994 122.820 -0.002 0.000 1.969 83 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 83 A C 2.177 179.736 177.584 -0.041 0.000 1.169 83 A CA 1.549 53.578 52.037 -0.013 0.000 0.635 83 A CB -0.354 18.649 19.000 0.005 0.000 0.810 83 A HN 0.372 nan 8.150 nan 0.000 0.445 84 A N -1.367 121.409 122.820 -0.074 0.000 2.238 84 A HA 0.405 4.725 4.320 -0.000 0.000 0.208 84 A C 1.733 179.227 177.584 -0.150 0.000 1.177 84 A CA 1.069 53.045 52.037 -0.103 0.000 0.804 84 A CB -1.106 17.826 19.000 -0.114 0.000 0.823 84 A HN 1.829 nan 8.150 nan 0.000 0.482 85 G N -0.917 107.784 108.800 -0.166 0.000 2.305 85 G HA2 0.029 3.989 3.960 -0.000 0.000 0.287 85 G HA3 0.029 3.989 3.960 -0.000 0.000 0.287 85 G C 0.448 175.183 174.900 -0.275 0.000 1.036 85 G CA 0.580 45.576 45.100 -0.173 0.000 0.887 85 G HN 1.524 nan 8.290 nan 0.000 0.505 86 A N -0.331 122.163 122.820 -0.544 0.000 2.366 86 A HA 0.575 4.895 4.320 -0.000 0.000 0.249 86 A C 1.169 178.416 177.584 -0.562 0.000 1.084 86 A CA 0.726 52.347 52.037 -0.693 0.000 0.794 86 A CB 0.425 18.752 19.000 -1.121 0.000 1.034 86 A HN 0.835 nan 8.150 nan 0.000 0.491 87 D N -1.860 118.405 120.400 -0.226 0.000 2.500 87 D HA 0.223 4.863 4.640 -0.000 0.000 0.217 87 D C 0.117 176.498 176.300 0.136 0.000 1.159 87 D CA 0.525 54.534 54.000 0.015 0.000 0.828 87 D CB -0.729 40.070 40.800 -0.001 0.000 1.039 87 D HN 0.819 nan 8.370 nan 0.000 0.512 88 C N -0.784 118.601 119.300 0.143 0.000 3.312 88 C HA 0.861 5.321 4.460 -0.000 0.000 0.332 88 C C -0.571 174.554 174.990 0.225 0.000 1.340 88 C CA -0.987 58.143 59.018 0.188 0.000 1.265 88 C CB 1.301 29.087 27.740 0.077 0.000 1.563 88 C HN 0.229 nan 8.230 nan 0.000 0.471 89 V N -0.306 119.706 119.914 0.162 0.000 2.581 89 V HA 0.907 5.027 4.120 -0.000 0.000 0.303 89 V C -0.544 175.583 176.094 0.056 0.000 1.041 89 V CA -0.485 61.885 62.300 0.117 0.000 0.907 89 V CB 1.319 33.194 31.823 0.087 0.000 0.994 89 V HN 0.951 nan 8.190 nan 0.000 0.442 90 V N 3.461 123.402 119.914 0.045 0.000 2.334 90 V HA 0.430 4.550 4.120 -0.000 0.000 0.281 90 V C 0.320 176.425 176.094 0.019 0.000 1.016 90 V CA -0.051 62.260 62.300 0.018 0.000 0.832 90 V CB 1.436 33.264 31.823 0.009 0.000 0.999 90 V HN 1.001 nan 8.190 nan 0.000 0.439 91 S N 6.061 121.762 115.700 0.003 0.000 2.466 91 S HA 0.451 4.921 4.470 -0.000 0.000 0.313 91 S C -0.412 174.182 174.600 -0.010 0.000 1.078 91 S CA -0.303 57.901 58.200 0.006 0.000 1.115 91 S CB 0.505 63.705 63.200 -0.001 0.000 1.006 91 S HN 0.553 nan 8.310 nan 0.000 0.487 92 L N 4.337 125.558 121.223 -0.003 0.000 2.257 92 L HA 0.812 5.152 4.340 -0.000 0.000 0.290 92 L C 0.470 177.332 176.870 -0.013 0.000 1.044 92 L CA 1.007 55.838 54.840 -0.016 0.000 0.810 92 L CB -0.126 41.926 42.059 -0.013 0.000 1.193 92 L HN 0.768 nan 8.230 nan 0.000 0.425 93 G N 2.819 111.607 108.800 -0.020 0.000 2.250 93 G HA2 0.232 4.192 3.960 -0.000 0.000 0.252 93 G HA3 0.232 4.192 3.960 -0.000 0.000 0.252 93 G C -0.180 174.713 174.900 -0.012 0.000 1.325 93 G CA -0.364 44.725 45.100 -0.017 0.000 1.091 93 G HN 0.965 nan 8.290 nan 0.000 0.476 94 G N -0.885 107.909 108.800 -0.011 0.000 2.508 94 G HA2 0.561 4.521 3.960 -0.000 0.000 0.278 94 G HA3 0.561 4.521 3.960 -0.000 0.000 0.278 94 G C 1.478 176.383 174.900 0.008 0.000 1.389 94 G CA 0.702 45.799 45.100 -0.005 0.000 1.050 94 G HN 1.811 nan 8.290 nan 0.000 0.522 95 G N -0.550 108.260 108.800 0.016 0.000 2.432 95 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 95 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 95 G C 2.131 177.039 174.900 0.012 0.000 1.135 95 G CA 1.946 47.060 45.100 0.023 0.000 0.767 95 G HN 0.967 nan 8.290 nan 0.000 0.550 96 S N -0.036 115.664 115.700 -0.000 0.000 2.423 96 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 96 S C 2.191 176.801 174.600 0.016 0.000 1.014 96 S CA 1.925 60.126 58.200 0.001 0.000 0.965 96 S CB -0.527 62.660 63.200 -0.022 0.000 0.785 96 S HN 0.241 nan 8.310 nan 0.000 0.495 97 T N 2.102 116.665 114.554 0.015 0.000 2.851 97 T HA -0.022 4.328 4.350 -0.000 0.000 0.262 97 T C 1.972 176.685 174.700 0.022 0.000 1.043 97 T CA 1.703 63.819 62.100 0.026 0.000 1.140 97 T CB -0.931 67.948 68.868 0.019 0.000 0.872 97 T HN 0.542 nan 8.240 nan 0.000 0.446 98 T N 1.445 116.008 114.554 0.014 0.000 2.699 98 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 98 T C 2.254 176.960 174.700 0.010 0.000 1.036 98 T CA 1.444 63.550 62.100 0.010 0.000 1.147 98 T CB -0.901 67.976 68.868 0.015 0.000 0.862 98 T HN 0.521 nan 8.240 nan 0.000 0.446 99 G N 1.366 110.175 108.800 0.015 0.000 2.421 99 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 99 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 99 G C 1.515 176.420 174.900 0.009 0.000 1.171 99 G CA 0.832 45.940 45.100 0.015 0.000 0.775 99 G HN 0.420 nan 8.290 nan 0.000 0.543 100 L N 1.675 122.910 121.223 0.020 0.000 2.042 100 L HA 0.103 4.443 4.340 -0.000 0.000 0.210 100 L C 2.772 179.633 176.870 -0.015 0.000 1.076 100 L CA 2.439 57.289 54.840 0.017 0.000 0.749 100 L CB -1.035 41.063 42.059 0.065 0.000 0.893 100 L HN 0.167 nan 8.230 nan 0.000 0.432 101 G N -1.026 107.770 108.800 -0.007 0.000 2.422 101 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 101 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 101 G C 1.692 176.561 174.900 -0.051 0.000 1.146 101 G CA 0.769 45.853 45.100 -0.027 0.000 0.769 101 G HN 0.418 nan 8.290 nan 0.000 0.547 102 K N 0.481 120.860 120.400 -0.035 0.000 2.057 102 K HA 0.054 4.374 4.320 -0.000 0.000 0.207 102 K C 2.908 179.473 176.600 -0.058 0.000 1.049 102 K CA 1.014 57.277 56.287 -0.040 0.000 0.931 102 K CB -0.180 32.307 32.500 -0.021 0.000 0.714 102 K HN 0.267 nan 8.250 nan 0.000 0.440 103 A N 1.159 123.946 122.820 -0.054 0.000 1.969 103 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 103 A C 2.057 179.577 177.584 -0.108 0.000 1.169 103 A CA 1.091 53.090 52.037 -0.064 0.000 0.635 103 A CB -0.464 18.510 19.000 -0.042 0.000 0.810 103 A HN 0.159 nan 8.150 nan 0.000 0.445 104 I N -0.310 120.175 120.570 -0.142 0.000 2.202 104 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 104 I C 2.962 178.915 176.117 -0.273 0.000 1.091 104 I CA 0.979 62.135 61.300 -0.240 0.000 1.368 104 I CB -0.347 37.484 38.000 -0.281 0.000 1.058 104 I HN 0.335 nan 8.210 nan 0.000 0.410 105 A N 0.813 123.513 122.820 -0.200 0.000 1.940 105 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 105 A C 2.266 179.772 177.584 -0.131 0.000 1.176 105 A CA 1.551 53.489 52.037 -0.167 0.000 0.631 105 A CB -0.838 18.103 19.000 -0.099 0.000 0.814 105 A HN 0.396 nan 8.150 nan 0.000 0.446 106 L N -0.397 120.763 121.223 -0.106 0.000 2.043 106 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 106 L C 2.325 179.142 176.870 -0.088 0.000 1.075 106 L CA 2.169 56.961 54.840 -0.080 0.000 0.752 106 L CB -0.398 41.622 42.059 -0.064 0.000 0.891 106 L HN 0.374 nan 8.230 nan 0.000 0.432 107 R N -1.879 118.549 120.500 -0.120 0.000 2.223 107 R HA 0.089 4.429 4.340 -0.000 0.000 0.198 107 R C 1.547 177.772 176.300 -0.124 0.000 0.984 107 R CA 1.139 57.173 56.100 -0.111 0.000 1.018 107 R CB 0.003 30.234 30.300 -0.116 0.000 0.945 107 R HN 0.594 nan 8.270 nan 0.000 0.479 108 T N -3.666 110.775 114.554 -0.188 0.000 3.004 108 T HA 0.114 4.464 4.350 -0.000 0.000 0.266 108 T C -0.017 174.611 174.700 -0.121 0.000 0.986 108 T CA -0.183 61.798 62.100 -0.198 0.000 0.902 108 T CB 0.445 69.004 68.868 -0.515 0.000 1.118 108 T HN -0.033 nan 8.240 nan 0.000 0.522 109 D N 1.315 121.648 120.400 -0.112 0.000 3.012 109 D HA -0.125 4.515 4.640 -0.000 0.000 0.222 109 D C 0.456 176.733 176.300 -0.039 0.000 1.167 109 D CA 0.928 54.893 54.000 -0.058 0.000 0.854 109 D CB -1.831 38.957 40.800 -0.019 0.000 1.107 109 D HN 0.931 nan 8.370 nan 0.000 0.421 110 A N -0.075 122.681 122.820 -0.107 0.000 2.540 110 A HA 0.455 4.775 4.320 -0.000 0.000 0.239 110 A C 1.116 178.703 177.584 0.004 0.000 1.061 110 A CA 0.635 52.664 52.037 -0.014 0.000 0.758 110 A CB 0.427 19.319 19.000 -0.180 0.000 0.991 110 A HN 0.553 nan 8.150 nan 0.000 0.502 111 A N 2.691 125.539 122.820 0.048 0.000 2.425 111 A HA 0.482 4.802 4.320 -0.000 0.000 0.242 111 A C 0.306 177.905 177.584 0.026 0.000 1.077 111 A CA 0.038 52.091 52.037 0.027 0.000 0.781 111 A CB 0.089 19.107 19.000 0.030 0.000 1.020 111 A HN 0.855 nan 8.150 nan 0.000 0.494 112 Q N 0.327 120.131 119.800 0.007 0.000 2.330 112 Q HA 0.556 4.896 4.340 -0.000 0.000 0.269 112 Q C -1.640 174.355 176.000 -0.009 0.000 1.022 112 Q CA -0.325 55.478 55.803 0.000 0.000 0.796 112 Q CB 2.180 30.911 28.738 -0.012 0.000 1.271 112 Q HN 0.612 nan 8.270 nan 0.000 0.450 113 I N 2.494 123.057 120.570 -0.012 0.000 2.354 113 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 113 I C -0.701 175.388 176.117 -0.048 0.000 1.007 113 I CA -0.522 60.758 61.300 -0.033 0.000 1.167 113 I CB 1.534 39.519 38.000 -0.025 0.000 1.320 113 I HN 0.283 nan 8.210 nan 0.000 0.458 114 V N 7.285 127.151 119.914 -0.080 0.000 2.472 114 V HA 0.475 4.595 4.120 -0.000 0.000 0.290 114 V C 0.151 176.156 176.094 -0.148 0.000 1.037 114 V CA -0.519 61.724 62.300 -0.095 0.000 0.908 114 V CB 1.797 33.564 31.823 -0.094 0.000 0.985 114 V HN 0.459 nan 8.190 nan 0.000 0.454 115 I N 6.298 126.798 120.570 -0.117 0.000 2.595 115 I HA 0.327 4.497 4.170 -0.000 0.000 0.275 115 I C -2.554 173.504 176.117 -0.099 0.000 1.092 115 I CA -1.696 59.526 61.300 -0.131 0.000 1.145 115 I CB 1.729 39.676 38.000 -0.088 0.000 1.276 115 I HN 0.426 nan 8.210 nan 0.000 0.497 116 P HA 0.178 nan 4.420 nan 0.000 0.279 116 P C 0.623 177.930 177.300 0.012 0.000 1.239 116 P CA -0.129 62.957 63.100 -0.023 0.000 0.789 116 P CB 0.980 32.703 31.700 0.039 0.000 0.933 117 T N -2.630 111.926 114.554 0.003 0.000 3.084 117 T HA 0.239 4.589 4.350 -0.000 0.000 0.270 117 T C 0.497 175.155 174.700 -0.070 0.000 1.008 117 T CA -0.008 62.078 62.100 -0.023 0.000 0.900 117 T CB -0.547 68.297 68.868 -0.040 0.000 1.084 117 T HN 0.540 nan 8.240 nan 0.000 0.538 118 T N -1.591 112.940 114.554 -0.039 0.000 2.716 118 T HA 0.556 4.906 4.350 -0.000 0.000 0.286 118 T C -0.655 174.060 174.700 0.025 0.000 1.052 118 T CA -0.760 61.248 62.100 -0.153 0.000 1.024 118 T CB 0.980 69.800 68.868 -0.079 0.000 1.349 118 T HN -0.099 nan 8.240 nan 0.000 0.525 119 Y N -0.001 120.366 120.300 0.112 0.000 2.532 119 Y HA 0.593 5.143 4.550 -0.000 0.000 0.283 119 Y C 2.263 178.253 175.900 0.151 0.000 1.181 119 Y CA -0.959 57.222 58.100 0.135 0.000 1.256 119 Y CB -1.273 37.251 38.460 0.106 0.000 1.112 119 Y HN 0.849 nan 8.280 nan 0.000 0.521 120 A N 0.388 123.358 122.820 0.250 0.000 1.940 120 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 120 A C 2.460 180.183 177.584 0.232 0.000 1.176 120 A CA 1.800 53.962 52.037 0.209 0.000 0.631 120 A CB -1.052 18.025 19.000 0.128 0.000 0.814 120 A HN 0.704 nan 8.150 nan 0.000 0.446 121 G N -1.668 107.281 108.800 0.249 0.000 2.184 121 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.264 121 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.264 121 G C 1.298 176.296 174.900 0.163 0.000 0.975 121 G CA 1.378 46.624 45.100 0.244 0.000 0.642 121 G HN 1.157 nan 8.290 nan 0.000 0.536 122 S N 0.894 116.666 115.700 0.120 0.000 2.419 122 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 122 S C 2.305 176.946 174.600 0.069 0.000 1.019 122 S CA 1.894 60.135 58.200 0.070 0.000 0.982 122 S CB -0.300 62.930 63.200 0.051 0.000 0.789 122 S HN 0.820 nan 8.310 nan 0.000 0.490 123 E N 1.115 121.369 120.200 0.090 0.000 2.331 123 E HA -0.105 4.245 4.350 -0.000 0.000 0.199 123 E C 1.340 177.996 176.600 0.092 0.000 1.008 123 E CA 1.454 57.889 56.400 0.058 0.000 0.843 123 E CB -0.518 29.185 29.700 0.005 0.000 0.761 123 E HN 0.627 nan 8.360 nan 0.000 0.507 124 V N -0.984 119.020 119.914 0.151 0.000 2.988 124 V HA 0.335 4.455 4.120 -0.000 0.000 0.356 124 V C 0.290 176.438 176.094 0.091 0.000 1.380 124 V CA -0.025 62.377 62.300 0.170 0.000 1.184 124 V CB -0.251 31.773 31.823 0.334 0.000 1.204 124 V HN 0.228 nan 8.190 nan 0.000 0.530 125 T N -2.189 112.394 114.554 0.048 0.000 2.924 125 T HA 0.658 5.008 4.350 -0.000 0.000 0.291 125 T C -2.500 172.200 174.700 0.000 0.000 1.045 125 T CA -1.815 60.288 62.100 0.005 0.000 1.015 125 T CB 2.492 71.345 68.868 -0.025 0.000 1.103 125 T HN 0.126 nan 8.240 nan 0.000 0.496 126 P HA 0.361 nan 4.420 nan 0.000 0.254 126 P C -0.313 176.974 177.300 -0.022 0.000 1.494 126 P CA -0.250 62.840 63.100 -0.018 0.000 0.961 126 P CB -0.192 31.493 31.700 -0.024 0.000 1.493 127 I N 0.852 121.409 120.570 -0.021 0.000 2.392 127 I HA 0.312 4.482 4.170 -0.000 0.000 0.295 127 I C -0.053 176.057 176.117 -0.011 0.000 0.985 127 I CA -1.067 60.221 61.300 -0.021 0.000 1.221 127 I CB 1.720 39.703 38.000 -0.028 0.000 1.366 127 I HN -0.178 nan 8.210 nan 0.000 0.467 128 L N 5.998 127.216 121.223 -0.010 0.000 2.376 128 L HA 0.747 5.087 4.340 -0.000 0.000 0.275 128 L C -0.185 176.687 176.870 0.004 0.000 0.987 128 L CA 0.013 54.851 54.840 -0.003 0.000 0.828 128 L CB 1.568 43.621 42.059 -0.010 0.000 1.249 128 L HN 0.590 nan 8.230 nan 0.000 0.409 129 G N 3.893 112.703 108.800 0.016 0.000 2.367 129 G HA2 0.645 4.605 3.960 -0.000 0.000 0.314 129 G HA3 0.645 4.605 3.960 -0.000 0.000 0.314 129 G C -1.097 173.821 174.900 0.030 0.000 1.130 129 G CA -0.270 44.844 45.100 0.024 0.000 0.864 129 G HN 0.646 nan 8.290 nan 0.000 0.486 130 Q N -0.615 119.201 119.800 0.025 0.000 2.553 130 Q HA 0.645 4.985 4.340 -0.000 0.000 0.293 130 Q C -0.890 175.128 176.000 0.030 0.000 1.038 130 Q CA -0.973 54.849 55.803 0.031 0.000 0.777 130 Q CB 2.691 31.438 28.738 0.016 0.000 1.487 130 Q HN 0.671 nan 8.270 nan 0.000 0.426 131 T N -2.051 112.527 114.554 0.040 0.000 2.848 131 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 131 T C -0.955 173.762 174.700 0.029 0.000 0.995 131 T CA -0.783 61.337 62.100 0.034 0.000 0.970 131 T CB 1.784 70.684 68.868 0.054 0.000 0.976 131 T HN 0.618 nan 8.240 nan 0.000 0.441 132 E N 2.170 122.382 120.200 0.020 0.000 2.246 132 E HA 0.496 4.846 4.350 -0.000 0.000 0.266 132 E C 0.590 177.199 176.600 0.015 0.000 0.880 132 E CA -0.002 56.408 56.400 0.017 0.000 0.762 132 E CB 0.595 30.302 29.700 0.011 0.000 1.180 132 E HN 1.100 nan 8.360 nan 0.000 0.416 133 N N 2.667 121.377 118.700 0.016 0.000 2.701 133 N HA -0.263 4.477 4.740 -0.000 0.000 0.250 133 N C 1.063 176.582 175.510 0.016 0.000 1.046 133 N CA 1.579 54.638 53.050 0.015 0.000 0.733 133 N CB -2.266 36.228 38.487 0.012 0.000 0.973 133 N HN 1.439 nan 8.380 nan 0.000 0.541 134 G N -3.478 105.334 108.800 0.020 0.000 2.199 134 G HA2 0.076 4.036 3.960 -0.000 0.000 0.254 134 G HA3 0.076 4.036 3.960 -0.000 0.000 0.254 134 G C 0.620 175.527 174.900 0.012 0.000 0.982 134 G CA 0.923 46.035 45.100 0.019 0.000 0.632 134 G HN 2.124 nan 8.290 nan 0.000 0.529 135 V N 1.305 121.225 119.914 0.010 0.000 2.407 135 V HA 0.752 4.872 4.120 -0.000 0.000 0.278 135 V C 0.747 176.844 176.094 0.003 0.000 1.037 135 V CA 0.498 62.801 62.300 0.006 0.000 0.900 135 V CB 0.765 32.594 31.823 0.009 0.000 0.983 135 V HN 1.040 nan 8.190 nan 0.000 0.459 136 K N 3.536 123.932 120.400 -0.007 0.000 2.350 136 K HA 0.616 4.936 4.320 -0.000 0.000 0.279 136 K C 0.158 176.767 176.600 0.015 0.000 1.027 136 K CA 0.196 56.477 56.287 -0.009 0.000 0.969 136 K CB 0.663 33.140 32.500 -0.039 0.000 0.954 136 K HN 1.203 nan 8.250 nan 0.000 0.474 137 T N -1.646 112.916 114.554 0.014 0.000 2.906 137 T HA 0.798 5.148 4.350 -0.000 0.000 0.295 137 T C 0.062 174.768 174.700 0.011 0.000 1.075 137 T CA -0.439 61.668 62.100 0.013 0.000 1.005 137 T CB 1.890 70.762 68.868 0.006 0.000 1.136 137 T HN 0.530 nan 8.240 nan 0.000 0.498 141 G N 0.830 109.614 108.800 -0.027 0.000 2.387 141 G HA2 0.408 4.368 3.960 -0.000 0.000 0.294 141 G HA3 0.408 4.368 3.960 -0.000 0.000 0.294 141 G C -2.699 172.186 174.900 -0.025 0.000 1.509 141 G CA -0.886 44.198 45.100 -0.026 0.000 0.806 141 G HN 0.332 nan 8.290 nan 0.000 0.546 142 P HA -0.089 nan 4.420 nan 0.000 0.219 142 P C 1.404 178.692 177.300 -0.019 0.000 1.146 142 P CA 1.455 64.541 63.100 -0.022 0.000 0.808 142 P CB 0.207 31.893 31.700 -0.023 0.000 0.779 143 E N 0.425 120.612 120.200 -0.022 0.000 2.347 143 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 143 E C 1.841 178.425 176.600 -0.026 0.000 1.008 143 E CA 0.719 57.105 56.400 -0.023 0.000 0.852 143 E CB -0.903 28.782 29.700 -0.026 0.000 0.783 143 E HN 0.336 nan 8.360 nan 0.000 0.505 144 I N 0.561 121.117 120.570 -0.024 0.000 3.228 144 I HA -0.006 4.164 4.170 -0.000 0.000 0.279 144 I C 0.982 177.089 176.117 -0.016 0.000 1.221 144 I CA -0.287 60.999 61.300 -0.024 0.000 1.458 144 I CB 0.227 38.213 38.000 -0.023 0.000 1.105 144 I HN 0.028 nan 8.210 nan 0.000 0.445 145 L N 3.632 124.848 121.223 -0.011 0.000 2.477 145 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 145 L C -2.283 174.589 176.870 0.003 0.000 1.157 145 L CA -1.403 53.438 54.840 0.001 0.000 0.889 145 L CB -0.232 41.830 42.059 0.005 0.000 1.158 145 L HN -0.176 nan 8.230 nan 0.000 0.473 146 P HA 0.076 nan 4.420 nan 0.000 0.268 146 P C -0.149 177.155 177.300 0.007 0.000 1.205 146 P CA -0.004 63.096 63.100 -0.000 0.000 0.771 146 P CB 0.697 32.392 31.700 -0.007 0.000 0.858 147 E N 0.821 121.021 120.200 0.001 0.000 2.107 147 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 147 E C 0.185 176.787 176.600 0.003 0.000 0.982 147 E CA 1.097 57.500 56.400 0.006 0.000 0.809 147 E CB 0.039 29.742 29.700 0.005 0.000 0.756 147 E HN 0.174 nan 8.360 nan 0.000 0.459 148 V N 0.296 120.200 119.914 -0.016 0.000 2.760 148 V HA 0.380 4.500 4.120 -0.000 0.000 0.309 148 V C -0.907 175.139 176.094 -0.080 0.000 1.077 148 V CA -0.976 61.303 62.300 -0.035 0.000 0.910 148 V CB 2.402 34.205 31.823 -0.034 0.000 1.008 148 V HN -0.242 nan 8.190 nan 0.000 0.424 149 V N 5.285 125.121 119.914 -0.130 0.000 2.588 149 V HA 0.563 4.683 4.120 -0.000 0.000 0.304 149 V C -0.525 175.374 176.094 -0.324 0.000 1.042 149 V CA -0.437 61.696 62.300 -0.280 0.000 0.877 149 V CB 2.021 33.607 31.823 -0.396 0.000 0.996 149 V HN 0.712 nan 8.190 nan 0.000 0.425 150 I N 4.844 125.210 120.570 -0.341 0.000 2.354 150 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 150 I C -1.240 174.673 176.117 -0.340 0.000 1.007 150 I CA -0.511 60.636 61.300 -0.255 0.000 1.167 150 I CB 1.170 39.080 38.000 -0.151 0.000 1.320 150 I HN 0.504 nan 8.210 nan 0.000 0.458 151 Y N 4.300 124.443 120.300 -0.261 0.000 2.385 151 Y HA 0.302 4.852 4.550 -0.000 0.000 0.341 151 Y C 0.065 175.655 175.900 -0.517 0.000 0.965 151 Y CA -0.651 57.200 58.100 -0.415 0.000 1.180 151 Y CB 0.786 38.832 38.460 -0.690 0.000 1.139 151 Y HN 0.400 nan 8.280 nan 0.000 0.502 152 D N 2.772 123.065 120.400 -0.177 0.000 2.420 152 D HA 0.359 4.999 4.640 -0.000 0.000 0.255 152 D C 0.600 176.828 176.300 -0.119 0.000 1.185 152 D CA -0.240 53.661 54.000 -0.166 0.000 0.904 152 D CB 1.372 42.110 40.800 -0.103 0.000 1.102 152 D HN 0.614 nan 8.370 nan 0.000 0.534 153 A N 3.555 126.289 122.820 -0.143 0.000 2.070 153 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 153 A C 1.726 179.288 177.584 -0.037 0.000 1.159 153 A CA 1.121 53.129 52.037 -0.047 0.000 0.656 153 A CB -0.281 18.718 19.000 -0.002 0.000 0.800 153 A HN 0.662 nan 8.150 nan 0.000 0.453 154 E N -0.170 120.001 120.200 -0.048 0.000 2.209 154 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 154 E C 1.349 177.914 176.600 -0.059 0.000 0.993 154 E CA 0.861 57.232 56.400 -0.048 0.000 0.819 154 E CB -0.263 29.416 29.700 -0.034 0.000 0.745 154 E HN 0.678 nan 8.360 nan 0.000 0.477 155 L N 0.510 121.701 121.223 -0.053 0.000 2.610 155 L HA -0.014 4.326 4.340 -0.000 0.000 0.232 155 L C 2.115 178.948 176.870 -0.062 0.000 1.149 155 L CA 0.934 55.743 54.840 -0.052 0.000 0.872 155 L CB -0.272 41.760 42.059 -0.044 0.000 0.992 155 L HN 0.214 nan 8.230 nan 0.000 0.447 156 T N -4.848 109.667 114.554 -0.065 0.000 3.054 156 T HA 0.191 4.541 4.350 -0.000 0.000 0.255 156 T C 1.584 176.212 174.700 -0.121 0.000 1.035 156 T CA -0.235 61.818 62.100 -0.079 0.000 0.941 156 T CB 0.057 68.918 68.868 -0.012 0.000 1.026 156 T HN 0.135 nan 8.240 nan 0.000 0.533 157 L N 0.907 122.012 121.223 -0.195 0.000 2.131 157 L HA 0.138 4.478 4.340 -0.000 0.000 0.210 157 L C 2.782 179.412 176.870 -0.399 0.000 1.092 157 L CA 1.487 56.073 54.840 -0.423 0.000 0.759 157 L CB -0.747 40.862 42.059 -0.750 0.000 0.903 157 L HN 0.506 nan 8.230 nan 0.000 0.435 158 G N -0.238 108.446 108.800 -0.194 0.000 2.920 158 G HA2 0.034 3.994 3.960 -0.000 0.000 0.208 158 G HA3 0.034 3.994 3.960 -0.000 0.000 0.208 158 G C 0.494 175.377 174.900 -0.028 0.000 1.159 158 G CA -0.360 44.724 45.100 -0.027 0.000 0.784 158 G HN 0.089 nan 8.290 nan 0.000 0.535 159 L N 2.030 123.207 121.223 -0.076 0.000 2.500 159 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 159 L C -2.000 174.845 176.870 -0.041 0.000 1.149 159 L CA -1.814 52.972 54.840 -0.090 0.000 0.897 159 L CB 0.538 42.479 42.059 -0.197 0.000 1.178 159 L HN -0.140 nan 8.230 nan 0.000 0.473 160 P HA -0.017 nan 4.420 nan 0.000 0.268 160 P C 0.919 178.226 177.300 0.011 0.000 1.208 160 P CA -0.277 62.826 63.100 0.005 0.000 0.777 160 P CB 0.614 32.315 31.700 0.002 0.000 0.875 161 V N 2.147 122.077 119.914 0.026 0.000 2.332 161 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 161 V C 2.291 178.401 176.094 0.026 0.000 1.055 161 V CA 2.693 65.012 62.300 0.032 0.000 1.038 161 V CB -1.568 30.272 31.823 0.027 0.000 0.651 161 V HN 0.691 nan 8.190 nan 0.000 0.450 162 A N -0.145 122.684 122.820 0.015 0.000 1.865 162 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 162 A C 2.164 179.763 177.584 0.024 0.000 1.191 162 A CA 2.265 54.309 52.037 0.012 0.000 0.623 162 A CB -0.602 18.402 19.000 0.006 0.000 0.826 162 A HN 0.458 nan 8.150 nan 0.000 0.444 163 I N -0.048 120.535 120.570 0.022 0.000 2.439 163 I HA -0.039 4.131 4.170 -0.000 0.000 0.251 163 I C 1.345 177.492 176.117 0.050 0.000 1.139 163 I CA 0.367 61.685 61.300 0.029 0.000 1.438 163 I CB -0.474 37.531 38.000 0.008 0.000 1.085 163 I HN 0.176 nan 8.210 nan 0.000 0.427 167 S N 1.845 117.625 115.700 0.133 0.000 2.423 167 S HA 0.195 4.665 4.470 -0.000 0.000 0.231 167 S C 2.255 176.972 174.600 0.196 0.000 1.014 167 S CA 1.398 59.700 58.200 0.170 0.000 0.965 167 S CB -1.147 62.168 63.200 0.192 0.000 0.785 167 S HN 0.851 nan 8.310 nan 0.000 0.495 168 G N 1.944 110.876 108.800 0.219 0.000 2.402 168 G HA2 0.017 3.977 3.960 -0.000 0.000 0.216 168 G HA3 0.017 3.977 3.960 -0.000 0.000 0.216 168 G C 1.439 176.372 174.900 0.055 0.000 1.162 168 G CA 0.762 45.929 45.100 0.112 0.000 0.777 168 G HN 0.507 nan 8.290 nan 0.000 0.539 169 L N 0.574 121.843 121.223 0.076 0.000 2.083 169 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 169 L C 2.707 179.556 176.870 -0.035 0.000 1.083 169 L CA 1.037 55.909 54.840 0.054 0.000 0.752 169 L CB -0.402 41.705 42.059 0.079 0.000 0.899 169 L HN 0.195 nan 8.230 nan 0.000 0.433 170 N N 0.705 119.370 118.700 -0.057 0.000 2.166 170 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 170 N C 0.934 176.146 175.510 -0.496 0.000 1.019 170 N CA 1.095 53.989 53.050 -0.259 0.000 0.856 170 N CB -0.051 38.302 38.487 -0.222 0.000 0.993 170 N HN 0.292 nan 8.380 nan 0.000 0.426 174 H N 0.855 120.053 119.070 0.212 0.000 2.353 174 H HA 0.083 4.639 4.556 0.000 0.000 0.300 174 H C 2.511 177.838 175.328 -0.002 0.000 1.090 174 H CA 1.791 57.940 56.048 0.168 0.000 1.327 174 H CB -0.601 29.212 29.762 0.086 0.000 1.383 174 H HN 0.588 nan 8.280 nan 0.000 0.508 175 A N 1.205 124.062 122.820 0.060 0.000 1.930 175 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 175 A C 2.686 180.226 177.584 -0.073 0.000 1.175 175 A CA 1.565 53.578 52.037 -0.040 0.000 0.627 175 A CB -0.738 18.213 19.000 -0.081 0.000 0.815 175 A HN 0.433 nan 8.150 nan 0.000 0.443 176 A N -0.161 122.620 122.820 -0.064 0.000 1.873 176 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 176 A C 1.939 179.402 177.584 -0.201 0.000 1.186 176 A CA 1.518 53.512 52.037 -0.071 0.000 0.616 176 A CB -0.468 18.509 19.000 -0.038 0.000 0.823 176 A HN 0.569 nan 8.150 nan 0.000 0.442 177 E N -0.270 119.794 120.200 -0.226 0.000 2.208 177 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 177 E C 2.235 178.498 176.600 -0.562 0.000 0.988 177 E CA 0.716 56.742 56.400 -0.623 0.000 0.828 177 E CB -0.247 29.375 29.700 -0.129 0.000 0.763 177 E HN 0.604 nan 8.360 nan 0.000 0.478 178 A N 1.451 124.115 122.820 -0.261 0.000 1.978 178 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 178 A C 2.196 179.681 177.584 -0.165 0.000 1.170 178 A CA 0.950 52.880 52.037 -0.179 0.000 0.636 178 A CB -0.616 18.314 19.000 -0.117 0.000 0.810 178 A HN 0.157 nan 8.150 nan 0.000 0.448 179 L N -1.546 119.570 121.223 -0.179 0.000 2.191 179 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 179 L C 1.883 178.793 176.870 0.068 0.000 1.103 179 L CA 1.323 56.133 54.840 -0.050 0.000 0.769 179 L CB -0.463 41.601 42.059 0.008 0.000 0.908 179 L HN 0.830 nan 8.230 nan 0.000 0.438 180 Y N -2.176 118.188 120.300 0.107 0.000 2.696 180 Y HA 0.675 5.225 4.550 -0.000 0.000 0.260 180 Y C 0.673 176.733 175.900 0.267 0.000 1.165 180 Y CA -1.317 56.887 58.100 0.173 0.000 1.189 180 Y CB -1.080 37.484 38.460 0.174 0.000 1.180 180 Y HN -0.068 nan 8.280 nan 0.000 0.538 181 A N 1.721 124.637 122.820 0.159 0.000 2.520 181 A HA 0.144 4.464 4.320 -0.000 0.000 0.235 181 A C 1.684 179.307 177.584 0.065 0.000 1.065 181 A CA 0.019 52.142 52.037 0.143 0.000 0.764 181 A CB 0.242 19.241 19.000 -0.001 0.000 1.002 181 A HN 0.694 nan 8.150 nan 0.000 0.502 182 R N 0.420 120.814 120.500 -0.176 0.000 2.105 182 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 182 R C 0.216 176.324 176.300 -0.320 0.000 1.135 182 R CA 1.934 57.612 56.100 -0.703 0.000 0.967 182 R CB -0.037 29.590 30.300 -1.123 0.000 0.861 182 R HN 0.899 nan 8.270 nan 0.000 0.442 183 D N 0.696 120.994 120.400 -0.170 0.000 2.722 183 D HA -0.022 4.618 4.640 -0.000 0.000 0.239 183 D C -0.441 175.844 176.300 -0.025 0.000 1.249 183 D CA -0.443 53.509 54.000 -0.080 0.000 0.830 183 D CB -0.394 40.366 40.800 -0.067 0.000 1.025 183 D HN 0.290 nan 8.370 nan 0.000 0.486 184 R N 0.761 121.247 120.500 -0.022 0.000 2.756 184 R HA 0.234 4.574 4.340 -0.000 0.000 0.264 184 R C -0.291 175.995 176.300 -0.023 0.000 1.026 184 R CA -0.266 55.824 56.100 -0.017 0.000 1.121 184 R CB -0.201 30.100 30.300 0.001 0.000 0.999 184 R HN 0.205 nan 8.270 nan 0.000 0.449 185 N N 0.313 118.955 118.700 -0.096 0.000 2.610 185 N HA 0.350 5.090 4.740 -0.000 0.000 0.264 185 N C -2.784 172.494 175.510 -0.386 0.000 1.348 185 N CA -2.013 50.865 53.050 -0.286 0.000 0.819 185 N CB 2.121 40.521 38.487 -0.146 0.000 1.521 185 N HN 0.136 nan 8.380 nan 0.000 0.497 186 P HA -0.022 nan 4.420 nan 0.000 0.218 186 P C 1.020 178.116 177.300 -0.340 0.000 1.149 186 P CA 0.713 63.545 63.100 -0.447 0.000 0.817 186 P CB 0.147 31.538 31.700 -0.516 0.000 0.785 187 I N 0.017 120.350 120.570 -0.396 0.000 2.163 187 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 187 I C 2.280 178.288 176.117 -0.182 0.000 1.081 187 I CA 1.490 62.598 61.300 -0.320 0.000 1.353 187 I CB -2.026 35.667 38.000 -0.511 0.000 1.054 187 I HN -0.090 nan 8.210 nan 0.000 0.407 188 A N 0.399 123.149 122.820 -0.117 0.000 1.902 188 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 188 A C 1.894 179.401 177.584 -0.129 0.000 1.181 188 A CA 1.120 53.100 52.037 -0.094 0.000 0.623 188 A CB -0.747 18.221 19.000 -0.054 0.000 0.818 188 A HN 0.448 nan 8.150 nan 0.000 0.443 193 V N 1.313 121.151 119.914 -0.127 0.000 2.343 193 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 193 V C 2.466 178.489 176.094 -0.118 0.000 1.051 193 V CA 2.866 65.101 62.300 -0.108 0.000 1.036 193 V CB -0.457 31.314 31.823 -0.087 0.000 0.654 193 V HN 0.726 nan 8.190 nan 0.000 0.451 194 E N 0.910 121.027 120.200 -0.138 0.000 2.106 194 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 194 E C 2.196 178.686 176.600 -0.183 0.000 0.984 194 E CA 1.509 57.831 56.400 -0.131 0.000 0.806 194 E CB -0.698 28.916 29.700 -0.142 0.000 0.750 194 E HN 0.474 nan 8.360 nan 0.000 0.458 195 G N 0.527 109.175 108.800 -0.253 0.000 2.402 195 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 195 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 195 G C 1.564 176.358 174.900 -0.177 0.000 1.162 195 G CA 0.880 45.821 45.100 -0.266 0.000 0.777 195 G HN 0.285 nan 8.290 nan 0.000 0.539 196 L N -0.153 120.976 121.223 -0.156 0.000 2.017 196 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 196 L C 2.917 179.696 176.870 -0.152 0.000 1.073 196 L CA 1.405 56.151 54.840 -0.156 0.000 0.745 196 L CB -0.408 41.562 42.059 -0.148 0.000 0.894 196 L HN 0.170 nan 8.230 nan 0.000 0.432 197 R N 0.749 121.180 120.500 -0.115 0.000 2.083 197 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 197 R C 1.281 177.552 176.300 -0.048 0.000 1.137 197 R CA 1.129 57.181 56.100 -0.080 0.000 0.951 197 R CB -0.220 30.053 30.300 -0.046 0.000 0.851 197 R HN 0.330 nan 8.270 nan 0.000 0.434 201 E N 2.422 122.644 120.200 0.037 0.000 2.072 201 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 201 E C 2.036 178.686 176.600 0.083 0.000 0.985 201 E CA 1.688 58.123 56.400 0.059 0.000 0.801 201 E CB 0.160 29.880 29.700 0.033 0.000 0.750 201 E HN 0.508 nan 8.360 nan 0.000 0.452 202 A N 0.706 123.573 122.820 0.079 0.000 1.911 202 A HA 0.039 4.359 4.320 -0.000 0.000 0.212 202 A C 2.160 179.797 177.584 0.088 0.000 1.189 202 A CA 0.380 52.461 52.037 0.073 0.000 0.639 202 A CB -0.463 18.568 19.000 0.053 0.000 0.839 202 A HN 0.266 nan 8.150 nan 0.000 0.449 203 L N -0.287 121.008 121.223 0.119 0.000 2.042 203 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 203 L C -0.578 176.323 176.870 0.052 0.000 1.076 203 L CA 1.485 56.386 54.840 0.102 0.000 0.749 203 L CB -1.384 40.758 42.059 0.140 0.000 0.893 203 L HN 0.245 nan 8.230 nan 0.000 0.432 204 P HA -0.113 nan 4.420 nan 0.000 0.218 204 P C 1.862 179.176 177.300 0.024 0.000 1.149 204 P CA 1.015 64.116 63.100 0.001 0.000 0.817 204 P CB 0.112 31.831 31.700 0.031 0.000 0.785 205 V N -0.676 119.266 119.914 0.048 0.000 2.379 205 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 205 V C 2.438 178.564 176.094 0.052 0.000 1.044 205 V CA 1.469 63.797 62.300 0.047 0.000 1.036 205 V CB -1.182 30.672 31.823 0.051 0.000 0.664 205 V HN -0.051 nan 8.190 nan 0.000 0.453 206 V N 0.386 120.340 119.914 0.066 0.000 2.324 206 V HA -0.334 3.786 4.120 -0.000 0.000 0.250 206 V C 2.604 178.736 176.094 0.064 0.000 1.060 206 V CA 2.586 64.935 62.300 0.080 0.000 1.042 206 V CB -0.840 31.051 31.823 0.114 0.000 0.650 206 V HN 0.528 nan 8.190 nan 0.000 0.450 207 R N -0.302 120.223 120.500 0.042 0.000 2.091 207 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 207 R C 2.302 178.616 176.300 0.022 0.000 1.136 207 R CA 1.988 58.101 56.100 0.022 0.000 0.959 207 R CB -0.161 30.131 30.300 -0.013 0.000 0.856 207 R HN 0.603 nan 8.270 nan 0.000 0.437 208 Q N -1.299 118.515 119.800 0.023 0.000 2.269 208 Q HA 0.099 4.439 4.340 -0.000 0.000 0.201 208 Q C -0.138 175.883 176.000 0.034 0.000 0.946 208 Q CA 0.899 56.715 55.803 0.022 0.000 0.877 208 Q CB 0.765 29.514 28.738 0.017 0.000 0.963 208 Q HN 0.314 nan 8.270 nan 0.000 0.472 209 A N 0.513 123.363 122.820 0.050 0.000 3.007 209 A HA 0.344 4.664 4.320 -0.000 0.000 0.314 209 A C -2.402 175.240 177.584 0.096 0.000 1.153 209 A CA -0.987 51.090 52.037 0.066 0.000 0.780 209 A CB 0.646 19.681 19.000 0.057 0.000 1.258 209 A HN -0.076 nan 8.150 nan 0.000 0.460 210 P HA -0.076 nan 4.420 nan 0.000 0.226 210 P C 0.756 178.147 177.300 0.152 0.000 1.153 210 P CA 1.178 64.365 63.100 0.144 0.000 0.777 210 P CB 0.019 31.821 31.700 0.170 0.000 0.794 211 H N -1.622 117.467 119.070 0.031 0.000 2.517 211 H HA 0.114 4.670 4.556 0.000 0.000 0.282 211 H C -0.044 175.303 175.328 0.032 0.000 1.023 211 H CA -0.260 55.805 56.048 0.029 0.000 1.169 211 H CB 0.037 29.810 29.762 0.019 0.000 1.454 211 H HN 0.165 nan 8.280 nan 0.000 0.556 212 D N 1.188 121.655 120.400 0.111 0.000 2.346 212 D HA -0.034 4.606 4.640 -0.000 0.000 0.260 212 D C 1.275 177.610 176.300 0.058 0.000 1.252 212 D CA -0.181 53.865 54.000 0.077 0.000 0.895 212 D CB 0.555 41.396 40.800 0.067 0.000 1.097 212 D HN 0.120 nan 8.370 nan 0.000 0.489 213 I N 3.955 124.555 120.570 0.050 0.000 2.394 213 I HA 0.029 4.199 4.170 -0.000 0.000 0.251 213 I C 2.002 178.152 176.117 0.055 0.000 1.136 213 I CA 1.443 62.768 61.300 0.042 0.000 1.425 213 I CB -0.330 37.690 38.000 0.034 0.000 1.079 213 I HN 0.604 nan 8.210 nan 0.000 0.425 214 G N -0.101 108.730 108.800 0.051 0.000 2.421 214 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 214 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 214 G C 1.755 176.691 174.900 0.061 0.000 1.171 214 G CA 0.711 45.841 45.100 0.050 0.000 0.775 214 G HN 0.570 nan 8.290 nan 0.000 0.543 215 A N 0.704 123.562 122.820 0.062 0.000 1.902 215 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 215 A C 2.488 180.129 177.584 0.094 0.000 1.181 215 A CA 1.541 53.621 52.037 0.071 0.000 0.623 215 A CB -0.332 18.710 19.000 0.069 0.000 0.818 215 A HN 0.220 nan 8.150 nan 0.000 0.443 216 R N -0.060 120.501 120.500 0.101 0.000 2.096 216 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 216 R C 1.899 178.298 176.300 0.165 0.000 1.127 216 R CA 1.555 57.737 56.100 0.137 0.000 0.968 216 R CB -0.643 29.715 30.300 0.096 0.000 0.861 216 R HN 0.745 nan 8.270 nan 0.000 0.440 217 E N -0.374 119.919 120.200 0.154 0.000 2.077 217 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 217 E C 1.820 178.594 176.600 0.290 0.000 0.989 217 E CA 1.608 58.160 56.400 0.254 0.000 0.800 217 E CB -0.031 29.806 29.700 0.230 0.000 0.746 217 E HN 0.275 nan 8.360 nan 0.000 0.452 218 T N 0.819 115.468 114.554 0.158 0.000 2.746 218 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 218 T C 1.985 176.780 174.700 0.158 0.000 1.039 218 T CA 1.190 63.371 62.100 0.136 0.000 1.142 218 T CB -0.202 68.710 68.868 0.072 0.000 0.866 218 T HN 0.236 nan 8.240 nan 0.000 0.444 219 A N 1.143 124.011 122.820 0.080 0.000 1.933 219 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 219 A C 2.217 179.714 177.584 -0.145 0.000 1.175 219 A CA 1.137 53.115 52.037 -0.097 0.000 0.628 219 A CB -0.735 18.167 19.000 -0.164 0.000 0.814 219 A HN 0.392 nan 8.150 nan 0.000 0.444 220 L N -1.622 119.671 121.223 0.116 0.000 2.093 220 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 220 L C 2.269 179.294 176.870 0.259 0.000 1.085 220 L CA 2.112 57.087 54.840 0.224 0.000 0.755 220 L CB -0.899 41.328 42.059 0.279 0.000 0.904 220 L HN 0.551 nan 8.230 nan 0.000 0.435 221 Y N 0.001 120.438 120.300 0.229 0.000 2.181 221 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 221 Y C 2.242 178.170 175.900 0.048 0.000 1.146 221 Y CA 1.804 59.938 58.100 0.058 0.000 1.164 221 Y CB -0.838 37.512 38.460 -0.184 0.000 0.982 221 Y HN 0.167 nan 8.280 nan 0.000 0.515 222 G N -0.009 108.765 108.800 -0.043 0.000 2.418 222 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 222 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 222 G C 1.845 176.647 174.900 -0.162 0.000 1.158 222 G CA 1.110 46.089 45.100 -0.203 0.000 0.771 222 G HN 0.633 nan 8.290 nan 0.000 0.545 223 A N 0.070 122.836 122.820 -0.090 0.000 1.908 223 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 223 A C 2.135 179.801 177.584 0.136 0.000 1.181 223 A CA 1.772 53.828 52.037 0.032 0.000 0.627 223 A CB -0.755 18.328 19.000 0.139 0.000 0.818 223 A HN 0.594 nan 8.150 nan 0.000 0.445 224 W N 0.823 122.053 121.300 -0.116 0.000 2.333 224 W HA -0.175 4.485 4.660 -0.000 0.000 0.316 224 W C 1.754 178.230 176.519 -0.072 0.000 1.215 224 W CA 1.886 59.187 57.345 -0.074 0.000 1.278 224 W CB -0.829 28.441 29.460 -0.317 0.000 1.154 224 W HN 0.245 nan 8.180 nan 0.000 0.486 225 L N -0.065 120.828 121.223 -0.550 0.000 2.046 225 L HA -0.282 4.058 4.340 -0.000 0.000 0.208 225 L C 2.620 179.277 176.870 -0.354 0.000 1.077 225 L CA 1.664 56.068 54.840 -0.727 0.000 0.747 225 L CB -1.308 40.302 42.059 -0.748 0.000 0.896 225 L HN 0.022 nan 8.230 nan 0.000 0.432 226 C N 0.024 119.214 119.300 -0.183 0.000 2.429 226 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 226 C C 2.924 177.957 174.990 0.071 0.000 1.262 226 C CA 0.841 59.845 59.018 -0.024 0.000 1.733 226 C CB -1.569 26.193 27.740 0.036 0.000 2.010 226 C HN 0.706 nan 8.230 nan 0.000 0.483 227 G N 0.146 108.998 108.800 0.088 0.000 2.422 227 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 227 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 227 G C 1.664 176.558 174.900 -0.010 0.000 1.146 227 G CA 1.656 46.801 45.100 0.074 0.000 0.769 227 G HN 0.511 nan 8.290 nan 0.000 0.547 228 T N 0.935 115.451 114.554 -0.064 0.000 2.746 228 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 228 T C 2.659 177.300 174.700 -0.098 0.000 1.039 228 T CA 1.795 63.841 62.100 -0.089 0.000 1.142 228 T CB -0.355 68.377 68.868 -0.227 0.000 0.866 228 T HN 0.343 nan 8.240 nan 0.000 0.444 229 V N 0.369 120.211 119.914 -0.120 0.000 2.871 229 V HA 0.082 4.202 4.120 -0.000 0.000 0.256 229 V C 2.274 178.307 176.094 -0.102 0.000 1.082 229 V CA 0.872 63.111 62.300 -0.102 0.000 1.105 229 V CB -1.063 30.695 31.823 -0.107 0.000 0.713 229 V HN 0.319 nan 8.190 nan 0.000 0.473 230 L N 2.819 123.967 121.223 -0.124 0.000 2.079 230 L HA 0.124 4.464 4.340 -0.000 0.000 0.210 230 L C 2.290 179.058 176.870 -0.170 0.000 1.081 230 L CA 2.490 57.195 54.840 -0.224 0.000 0.752 230 L CB -1.237 40.529 42.059 -0.488 0.000 0.896 230 L HN 0.340 nan 8.230 nan 0.000 0.433 231 G N -1.881 106.849 108.800 -0.117 0.000 2.623 231 G HA2 0.081 4.041 3.960 -0.000 0.000 0.214 231 G HA3 0.081 4.041 3.960 -0.000 0.000 0.214 231 G C 1.374 176.230 174.900 -0.073 0.000 1.138 231 G CA 0.526 45.578 45.100 -0.081 0.000 0.794 231 G HN 0.615 nan 8.290 nan 0.000 0.535 232 A N -0.275 122.499 122.820 -0.076 0.000 1.942 232 A HA 0.571 4.891 4.320 -0.000 0.000 0.209 232 A C 1.119 178.665 177.584 -0.063 0.000 1.214 232 A CA 1.320 53.318 52.037 -0.066 0.000 0.686 232 A CB -0.092 18.879 19.000 -0.048 0.000 0.871 232 A HN 0.794 nan 8.150 nan 0.000 0.460 233 V N -4.136 115.735 119.914 -0.071 0.000 3.155 233 V HA 0.876 4.996 4.120 -0.000 0.000 0.313 233 V C 0.448 176.495 176.094 -0.077 0.000 1.162 233 V CA -0.458 61.803 62.300 -0.064 0.000 1.048 233 V CB 0.880 32.670 31.823 -0.056 0.000 1.092 233 V HN 0.472 nan 8.190 nan 0.000 0.447 237 L N 2.572 124.043 121.223 0.414 0.000 2.021 237 L HA -0.019 4.321 4.340 -0.000 0.000 0.215 237 L C 2.117 179.105 176.870 0.197 0.000 1.074 237 L CA 3.529 58.569 54.840 0.334 0.000 0.760 237 L CB -1.302 40.931 42.059 0.291 0.000 0.889 237 L HN 0.894 nan 8.230 nan 0.000 0.433 238 H N -1.492 117.704 119.070 0.210 0.000 2.290 238 H HA -0.199 4.357 4.556 -0.000 0.000 0.298 238 H C 2.199 177.522 175.328 -0.007 0.000 1.087 238 H CA 2.511 58.615 56.048 0.094 0.000 1.291 238 H CB -0.194 29.638 29.762 0.118 0.000 1.369 238 H HN 0.594 nan 8.280 nan 0.000 0.492 239 H N -0.189 118.909 119.070 0.048 0.000 2.389 239 H HA -0.014 4.542 4.556 0.000 0.000 0.299 239 H C 2.086 177.365 175.328 -0.081 0.000 1.081 239 H CA 1.234 57.295 56.048 0.023 0.000 1.345 239 H CB 0.210 30.077 29.762 0.174 0.000 1.393 239 H HN 0.149 nan 8.280 nan 0.000 0.520 240 K N 0.310 120.682 120.400 -0.046 0.000 2.097 240 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 240 K C 2.113 178.669 176.600 -0.073 0.000 1.049 240 K CA 0.531 56.720 56.287 -0.163 0.000 0.933 240 K CB -0.593 31.567 32.500 -0.567 0.000 0.717 240 K HN 0.199 nan 8.250 nan 0.000 0.442 241 L N 0.781 121.940 121.223 -0.107 0.000 2.072 241 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 241 L C 2.130 178.889 176.870 -0.185 0.000 1.079 241 L CA 1.496 56.267 54.840 -0.115 0.000 0.752 241 L CB -0.671 41.316 42.059 -0.120 0.000 0.906 241 L HN 0.097 nan 8.230 nan 0.000 0.436 242 C N -0.983 118.102 119.300 -0.358 0.000 2.429 242 C HA -0.191 4.269 4.460 -0.000 0.000 0.277 242 C C 2.729 177.617 174.990 -0.171 0.000 1.262 242 C CA 1.087 59.848 59.018 -0.428 0.000 1.733 242 C CB -1.322 25.843 27.740 -0.959 0.000 2.010 242 C HN 0.748 nan 8.230 nan 0.000 0.483 243 H N 0.757 119.754 119.070 -0.122 0.000 2.357 243 H HA -0.111 4.445 4.556 0.000 0.000 0.301 243 H C 2.144 177.454 175.328 -0.030 0.000 1.082 243 H CA 2.295 58.333 56.048 -0.017 0.000 1.342 243 H CB -0.232 29.533 29.762 0.006 0.000 1.389 243 H HN 0.317 nan 8.280 nan 0.000 0.511 244 T N 0.597 115.163 114.554 0.020 0.000 2.643 244 T HA -0.158 4.192 4.350 -0.000 0.000 0.264 244 T C 2.087 176.738 174.700 -0.081 0.000 1.045 244 T CA 1.564 63.657 62.100 -0.013 0.000 1.155 244 T CB -0.463 68.415 68.868 0.016 0.000 0.863 244 T HN 0.315 nan 8.240 nan 0.000 0.420 245 L N 0.248 121.422 121.223 -0.082 0.000 2.127 245 L HA 0.223 4.563 4.340 -0.000 0.000 0.203 245 L C 2.621 179.447 176.870 -0.072 0.000 1.080 245 L CA 1.215 56.013 54.840 -0.070 0.000 0.768 245 L CB -0.636 41.380 42.059 -0.071 0.000 0.924 245 L HN 0.353 nan 8.230 nan 0.000 0.444 246 G N -0.919 107.826 108.800 -0.092 0.000 2.408 246 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 246 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 246 G C 1.423 176.284 174.900 -0.065 0.000 1.150 246 G CA 0.560 45.625 45.100 -0.058 0.000 0.776 246 G HN 0.535 nan 8.290 nan 0.000 0.542 247 G N 0.810 109.521 108.800 -0.147 0.000 2.394 247 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 247 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 247 G C 2.203 177.034 174.900 -0.115 0.000 1.176 247 G CA 1.703 46.688 45.100 -0.192 0.000 0.786 247 G HN 0.643 nan 8.290 nan 0.000 0.533 248 S N 0.261 115.906 115.700 -0.092 0.000 2.436 248 S HA 0.147 4.617 4.470 -0.000 0.000 0.228 248 S C 2.015 176.596 174.600 -0.031 0.000 1.014 248 S CA 0.447 58.617 58.200 -0.051 0.000 0.950 248 S CB -0.190 62.987 63.200 -0.037 0.000 0.784 248 S HN 0.226 nan 8.310 nan 0.000 0.504 249 L N 1.202 122.408 121.223 -0.029 0.000 2.607 249 L HA 0.242 4.582 4.340 -0.000 0.000 0.228 249 L C -0.464 176.406 176.870 0.000 0.000 1.123 249 L CA -0.111 54.723 54.840 -0.010 0.000 0.890 249 L CB -0.562 41.493 42.059 -0.005 0.000 1.103 249 L HN 0.104 nan 8.230 nan 0.000 0.468 250 D N 1.837 122.235 120.400 -0.004 0.000 2.735 250 D HA -0.167 4.473 4.640 -0.000 0.000 0.235 250 D C -0.263 176.057 176.300 0.033 0.000 1.175 250 D CA 0.927 54.938 54.000 0.018 0.000 0.683 250 D CB -0.926 39.889 40.800 0.024 0.000 1.008 250 D HN 0.267 nan 8.370 nan 0.000 0.416 251 L N 0.564 121.806 121.223 0.031 0.000 2.343 251 L HA 0.458 4.798 4.340 -0.000 0.000 0.275 251 L C -1.519 175.396 176.870 0.076 0.000 1.056 251 L CA -1.867 52.998 54.840 0.041 0.000 0.804 251 L CB 0.839 42.910 42.059 0.022 0.000 1.203 251 L HN -0.141 nan 8.230 nan 0.000 0.440 252 P HA -0.052 nan 4.420 nan 0.000 0.267 252 P C 0.249 177.640 177.300 0.152 0.000 1.205 252 P CA 0.125 63.297 63.100 0.119 0.000 0.765 252 P CB 0.663 32.414 31.700 0.086 0.000 0.828 253 H N 3.732 122.870 119.070 0.113 0.000 2.267 253 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 253 H C 1.717 177.179 175.328 0.223 0.000 1.080 253 H CA 2.401 58.549 56.048 0.167 0.000 1.278 253 H CB -0.175 29.690 29.762 0.172 0.000 1.365 253 H HN 0.501 nan 8.280 nan 0.000 0.489 254 A N 0.796 123.739 122.820 0.205 0.000 1.902 254 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 254 A C 2.323 179.967 177.584 0.100 0.000 1.181 254 A CA 1.848 53.963 52.037 0.129 0.000 0.623 254 A CB -0.424 18.664 19.000 0.146 0.000 0.818 254 A HN 0.522 nan 8.150 nan 0.000 0.443 255 E N -0.565 119.685 120.200 0.084 0.000 2.110 255 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 255 E C 2.092 178.721 176.600 0.047 0.000 0.988 255 E CA 1.683 58.118 56.400 0.059 0.000 0.804 255 E CB -0.489 29.239 29.700 0.047 0.000 0.745 255 E HN 0.589 nan 8.360 nan 0.000 0.458 256 T N 0.104 114.670 114.554 0.020 0.000 2.708 256 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 256 T C 1.506 176.166 174.700 -0.067 0.000 1.037 256 T CA 1.253 63.325 62.100 -0.046 0.000 1.146 256 T CB -0.348 68.452 68.868 -0.114 0.000 0.865 256 T HN 0.312 nan 8.240 nan 0.000 0.435 257 H N 0.891 119.910 119.070 -0.085 0.000 2.319 257 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 257 H C 2.669 178.055 175.328 0.095 0.000 1.092 257 H CA 1.541 57.606 56.048 0.028 0.000 1.302 257 H CB -0.400 29.347 29.762 -0.025 0.000 1.373 257 H HN 0.394 nan 8.280 nan 0.000 0.497 258 A N 0.663 123.582 122.820 0.164 0.000 1.908 258 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 258 A C 2.835 180.481 177.584 0.103 0.000 1.181 258 A CA 1.750 53.850 52.037 0.105 0.000 0.627 258 A CB -0.817 18.221 19.000 0.063 0.000 0.818 258 A HN 0.210 nan 8.150 nan 0.000 0.445 259 V N -0.283 119.692 119.914 0.102 0.000 2.379 259 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 259 V C 2.466 178.702 176.094 0.236 0.000 1.044 259 V CA 1.752 64.130 62.300 0.131 0.000 1.036 259 V CB -0.569 31.304 31.823 0.083 0.000 0.664 259 V HN 0.551 nan 8.190 nan 0.000 0.453 260 L N -0.888 120.456 121.223 0.201 0.000 2.240 260 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 260 L C 2.339 179.416 176.870 0.346 0.000 1.106 260 L CA 0.512 55.508 54.840 0.260 0.000 0.793 260 L CB -0.391 41.717 42.059 0.081 0.000 0.927 260 L HN 0.321 nan 8.230 nan 0.000 0.446 261 L N 1.239 122.632 121.223 0.284 0.000 2.013 261 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 261 L C -0.495 176.414 176.870 0.064 0.000 1.073 261 L CA 2.247 57.118 54.840 0.053 0.000 0.753 261 L CB -1.401 40.597 42.059 -0.101 0.000 0.890 261 L HN 0.086 nan 8.230 nan 0.000 0.432 262 P HA -0.139 nan 4.420 nan 0.000 0.218 262 P C 1.198 178.438 177.300 -0.101 0.000 1.149 262 P CA 1.551 64.633 63.100 -0.030 0.000 0.817 262 P CB -0.208 31.474 31.700 -0.031 0.000 0.785 263 H N -1.234 117.927 119.070 0.151 0.000 2.403 263 H HA 0.002 4.558 4.556 -0.000 0.000 0.298 263 H C 1.931 177.348 175.328 0.149 0.000 1.059 263 H CA 2.153 58.280 56.048 0.132 0.000 1.363 263 H CB -1.036 28.794 29.762 0.114 0.000 1.410 263 H HN 0.240 nan 8.280 nan 0.000 0.528 264 T N -0.121 114.599 114.554 0.277 0.000 2.857 264 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 264 T C 2.080 176.927 174.700 0.245 0.000 1.048 264 T CA 0.560 62.811 62.100 0.251 0.000 1.139 264 T CB -0.273 68.795 68.868 0.334 0.000 0.874 264 T HN 0.019 nan 8.240 nan 0.000 0.455 265 I N 2.609 123.292 120.570 0.189 0.000 2.252 265 I HA 0.012 4.182 4.170 -0.000 0.000 0.245 265 I C 3.142 179.327 176.117 0.113 0.000 1.102 265 I CA 1.081 62.479 61.300 0.164 0.000 1.385 265 I CB -1.782 36.287 38.000 0.114 0.000 1.064 265 I HN 0.359 nan 8.210 nan 0.000 0.414 266 A N 0.069 122.947 122.820 0.097 0.000 1.940 266 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 266 A C 2.388 180.022 177.584 0.083 0.000 1.176 266 A CA 1.591 53.666 52.037 0.063 0.000 0.631 266 A CB -1.149 17.874 19.000 0.039 0.000 0.814 266 A HN 0.485 nan 8.150 nan 0.000 0.446 267 Y N 0.502 120.811 120.300 0.015 0.000 2.114 267 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 267 Y C 2.357 178.217 175.900 -0.066 0.000 1.143 267 Y CA 2.196 60.292 58.100 -0.007 0.000 1.135 267 Y CB -0.220 38.254 38.460 0.024 0.000 0.980 267 Y HN 0.074 nan 8.280 nan 0.000 0.499 268 V N 0.552 120.525 119.914 0.099 0.000 2.427 268 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 268 V C 2.221 178.196 176.094 -0.199 0.000 1.051 268 V CA 2.170 64.378 62.300 -0.154 0.000 1.048 268 V CB -0.670 30.895 31.823 -0.429 0.000 0.666 268 V HN 0.455 nan 8.190 nan 0.000 0.456 269 E N 0.023 120.159 120.200 -0.106 0.000 2.204 269 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 269 E C 2.161 178.704 176.600 -0.095 0.000 0.990 269 E CA 0.900 57.253 56.400 -0.078 0.000 0.821 269 E CB 0.010 29.695 29.700 -0.025 0.000 0.750 269 E HN 0.660 nan 8.360 nan 0.000 0.477 270 E N -0.282 119.841 120.200 -0.129 0.000 2.118 270 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 270 E C 1.799 178.310 176.600 -0.149 0.000 0.992 270 E CA 1.115 57.429 56.400 -0.144 0.000 0.804 270 E CB -0.007 29.570 29.700 -0.204 0.000 0.741 270 E HN 0.324 nan 8.360 nan 0.000 0.458 271 A N 0.559 123.269 122.820 -0.183 0.000 2.014 271 A HA 0.341 4.661 4.320 -0.000 0.000 0.210 271 A C 1.534 179.049 177.584 -0.116 0.000 1.188 271 A CA 0.714 52.655 52.037 -0.161 0.000 0.731 271 A CB 0.536 19.412 19.000 -0.206 0.000 0.858 271 A HN 0.137 nan 8.150 nan 0.000 0.464 272 A N 0.098 122.846 122.820 -0.119 0.000 3.248 272 A HA 0.564 4.884 4.320 -0.000 0.000 0.315 272 A C -1.599 175.961 177.584 -0.040 0.000 0.974 272 A CA -0.860 51.134 52.037 -0.072 0.000 0.939 272 A CB 0.319 19.268 19.000 -0.086 0.000 1.061 272 A HN 0.214 nan 8.150 nan 0.000 0.481 273 P HA -0.132 nan 4.420 nan 0.000 0.219 273 P C 0.813 178.117 177.300 0.007 0.000 1.150 273 P CA 1.007 64.098 63.100 -0.016 0.000 0.814 273 P CB 0.267 31.954 31.700 -0.021 0.000 0.787 274 N N 0.117 118.824 118.700 0.012 0.000 2.188 274 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 274 N C 1.962 177.495 175.510 0.039 0.000 1.018 274 N CA 0.886 53.948 53.050 0.021 0.000 0.858 274 N CB -0.822 37.677 38.487 0.020 0.000 0.989 274 N HN 0.225 nan 8.380 nan 0.000 0.426 275 L N 0.295 121.555 121.223 0.063 0.000 2.201 275 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 275 L C 1.773 178.708 176.870 0.109 0.000 1.105 275 L CA 0.631 55.532 54.840 0.101 0.000 0.775 275 L CB -0.186 41.975 42.059 0.171 0.000 0.913 275 L HN 0.091 nan 8.230 nan 0.000 0.440 276 L N -0.900 120.382 121.223 0.099 0.000 2.591 276 L HA 0.085 4.425 4.340 -0.000 0.000 0.228 276 L C 2.621 179.516 176.870 0.041 0.000 1.133 276 L CA 0.110 55.006 54.840 0.093 0.000 0.880 276 L CB -0.386 41.734 42.059 0.103 0.000 1.033 276 L HN 0.147 nan 8.230 nan 0.000 0.450 277 A N 1.331 124.167 122.820 0.027 0.000 1.917 277 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 277 A C -0.142 177.440 177.584 -0.002 0.000 1.182 277 A CA 1.780 53.822 52.037 0.009 0.000 0.633 277 A CB -1.632 17.371 19.000 0.006 0.000 0.819 277 A HN 0.277 nan 8.150 nan 0.000 0.448 278 P HA -0.111 nan 4.420 nan 0.000 0.218 278 P C 1.559 178.839 177.300 -0.032 0.000 1.149 278 P CA 0.779 63.866 63.100 -0.021 0.000 0.817 278 P CB -0.036 31.648 31.700 -0.027 0.000 0.785 279 L N -0.283 120.925 121.223 -0.025 0.000 2.095 279 L HA 0.103 4.443 4.340 -0.000 0.000 0.204 279 L C 2.213 179.059 176.870 -0.040 0.000 1.080 279 L CA 1.762 56.577 54.840 -0.042 0.000 0.759 279 L CB -1.644 40.400 42.059 -0.025 0.000 0.914 279 L HN -0.134 nan 8.230 nan 0.000 0.439 280 A N -0.064 122.745 122.820 -0.018 0.000 1.940 280 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 280 A C 2.443 180.014 177.584 -0.021 0.000 1.176 280 A CA 1.955 53.984 52.037 -0.014 0.000 0.631 280 A CB -1.220 17.777 19.000 -0.004 0.000 0.814 280 A HN 0.588 nan 8.150 nan 0.000 0.446 281 A N -0.593 122.213 122.820 -0.023 0.000 2.019 281 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 281 A C 2.015 179.579 177.584 -0.034 0.000 1.164 281 A CA 1.428 53.450 52.037 -0.024 0.000 0.644 281 A CB -0.480 18.506 19.000 -0.023 0.000 0.805 281 A HN 0.497 nan 8.150 nan 0.000 0.449 282 L N -0.570 120.621 121.223 -0.053 0.000 2.446 282 L HA 0.014 4.354 4.340 -0.000 0.000 0.219 282 L C 1.289 178.109 176.870 -0.085 0.000 1.116 282 L CA 0.636 55.430 54.840 -0.076 0.000 0.844 282 L CB 0.254 42.245 42.059 -0.112 0.000 0.970 282 L HN 0.377 nan 8.230 nan 0.000 0.457 283 V N -4.559 115.317 119.914 -0.063 0.000 3.078 283 V HA 0.634 4.754 4.120 -0.000 0.000 0.344 283 V C 0.886 176.981 176.094 0.003 0.000 1.409 283 V CA 0.148 62.423 62.300 -0.042 0.000 1.146 283 V CB 0.097 31.884 31.823 -0.059 0.000 1.126 283 V HN 0.318 nan 8.190 nan 0.000 0.513 284 G N -0.677 108.123 108.800 0.000 0.000 2.179 284 G HA2 0.193 4.153 3.960 -0.000 0.000 0.220 284 G HA3 0.193 4.153 3.960 -0.000 0.000 0.220 284 G C 1.198 176.103 174.900 0.008 0.000 0.990 284 G CA 0.378 45.485 45.100 0.012 0.000 0.646 284 G HN 1.998 nan 8.290 nan 0.000 0.517 285 G N -1.207 107.593 108.800 0.001 0.000 2.428 285 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.199 285 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.199 285 G C 0.164 175.063 174.900 -0.001 0.000 1.005 285 G CA 0.395 45.495 45.100 -0.001 0.000 0.671 285 G HN 0.928 nan 8.290 nan 0.000 0.485 286 R N 0.314 120.815 120.500 0.002 0.000 2.513 286 R HA 0.664 5.004 4.340 -0.000 0.000 0.301 286 R C 1.178 177.482 176.300 0.006 0.000 0.968 286 R CA 0.021 56.122 56.100 0.001 0.000 0.872 286 R CB 1.738 32.036 30.300 -0.002 0.000 1.177 286 R HN 0.274 nan 8.270 nan 0.000 0.444 287 A N 2.899 125.723 122.820 0.007 0.000 1.902 287 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 287 A C 1.883 179.479 177.584 0.020 0.000 1.181 287 A CA 1.955 53.998 52.037 0.011 0.000 0.623 287 A CB -0.609 18.406 19.000 0.025 0.000 0.818 287 A HN 0.862 nan 8.150 nan 0.000 0.443 288 G N -0.670 108.141 108.800 0.019 0.000 2.424 288 G HA2 0.077 4.037 3.960 -0.000 0.000 0.214 288 G HA3 0.077 4.037 3.960 -0.000 0.000 0.214 288 G C 1.779 176.688 174.900 0.015 0.000 1.202 288 G CA 1.325 46.433 45.100 0.014 0.000 0.793 288 G HN 0.788 nan 8.290 nan 0.000 0.534 289 A N 0.772 123.594 122.820 0.003 0.000 1.972 289 A HA 0.167 4.487 4.320 -0.000 0.000 0.219 289 A C 2.647 180.291 177.584 0.101 0.000 1.169 289 A CA 2.060 54.106 52.037 0.016 0.000 0.635 289 A CB -0.937 18.051 19.000 -0.020 0.000 0.810 289 A HN 0.529 nan 8.150 nan 0.000 0.446 290 G N -0.328 108.516 108.800 0.073 0.000 2.408 290 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.217 290 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.217 290 G C 1.519 176.495 174.900 0.127 0.000 1.150 290 G CA 0.915 46.066 45.100 0.087 0.000 0.776 290 G HN 0.433 nan 8.290 nan 0.000 0.542 291 L N -0.776 120.511 121.223 0.107 0.000 2.093 291 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 291 L C 2.499 179.482 176.870 0.188 0.000 1.085 291 L CA 0.713 55.636 54.840 0.139 0.000 0.755 291 L CB -0.346 41.758 42.059 0.074 0.000 0.904 291 L HN 0.261 nan 8.230 nan 0.000 0.435 292 F N 1.223 121.183 119.950 0.016 0.000 2.134 292 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 292 F C 2.184 178.005 175.800 0.034 0.000 1.097 292 F CA 1.794 59.793 58.000 -0.002 0.000 1.264 292 F CB -0.089 38.876 39.000 -0.058 0.000 1.001 292 F HN 0.119 nan 8.300 nan 0.000 0.479 293 D N -0.123 120.431 120.400 0.256 0.000 2.117 293 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 293 D C 2.032 178.379 176.300 0.078 0.000 0.987 293 D CA 1.305 55.398 54.000 0.154 0.000 0.829 293 D CB -0.724 40.182 40.800 0.177 0.000 0.961 293 D HN 0.358 nan 8.370 nan 0.000 0.460 294 F N 1.712 121.651 119.950 -0.018 0.000 2.134 294 F HA -0.102 4.425 4.527 0.000 0.000 0.299 294 F C 2.200 177.959 175.800 -0.069 0.000 1.097 294 F CA 1.432 59.412 58.000 -0.034 0.000 1.264 294 F CB -0.294 38.692 39.000 -0.022 0.000 1.001 294 F HN -0.066 nan 8.300 nan 0.000 0.479 295 A N 0.339 123.100 122.820 -0.098 0.000 1.933 295 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 295 A C 2.396 179.800 177.584 -0.300 0.000 1.175 295 A CA 1.642 53.543 52.037 -0.227 0.000 0.628 295 A CB -1.526 17.389 19.000 -0.140 0.000 0.814 295 A HN 0.494 nan 8.150 nan 0.000 0.444 296 A N -0.091 122.539 122.820 -0.316 0.000 1.933 296 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 296 A C 2.198 179.657 177.584 -0.208 0.000 1.175 296 A CA 1.438 53.310 52.037 -0.276 0.000 0.628 296 A CB -0.460 18.374 19.000 -0.277 0.000 0.814 296 A HN 0.562 nan 8.150 nan 0.000 0.444 297 R N -0.464 119.900 120.500 -0.228 0.000 2.105 297 R HA -0.056 4.284 4.340 -0.000 0.000 0.239 297 R C 1.651 177.803 176.300 -0.246 0.000 1.135 297 R CA 1.456 57.427 56.100 -0.215 0.000 0.967 297 R CB -0.439 29.713 30.300 -0.247 0.000 0.861 297 R HN 0.523 nan 8.270 nan 0.000 0.442 298 L N -0.865 120.155 121.223 -0.338 0.000 2.492 298 L HA 0.171 4.511 4.340 -0.000 0.000 0.223 298 L C 1.238 178.012 176.870 -0.161 0.000 1.132 298 L CA 0.520 55.199 54.840 -0.269 0.000 0.850 298 L CB -0.053 41.803 42.059 -0.338 0.000 0.966 298 L HN 0.462 nan 8.230 nan 0.000 0.454 299 G N 0.497 109.205 108.800 -0.153 0.000 2.136 299 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 299 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 299 G C 0.410 175.254 174.900 -0.094 0.000 0.989 299 G CA 0.069 45.105 45.100 -0.106 0.000 0.682 299 G HN 0.515 nan 8.290 nan 0.000 0.522 300 A N 0.614 123.365 122.820 -0.114 0.000 2.425 300 A HA 0.667 4.987 4.320 -0.000 0.000 0.242 300 A C -0.821 176.715 177.584 -0.080 0.000 1.077 300 A CA -0.387 51.601 52.037 -0.081 0.000 0.781 300 A CB 0.117 19.070 19.000 -0.078 0.000 1.020 300 A HN 0.322 nan 8.150 nan 0.000 0.494 301 P HA 0.093 nan 4.420 nan 0.000 0.267 301 P C 0.353 177.626 177.300 -0.045 0.000 1.200 301 P CA 0.303 63.379 63.100 -0.040 0.000 0.772 301 P CB 0.887 32.577 31.700 -0.017 0.000 0.855 302 S N -0.623 115.051 115.700 -0.044 0.000 2.666 302 S HA 0.240 4.710 4.470 -0.000 0.000 0.239 302 S C 0.396 175.038 174.600 0.069 0.000 1.031 302 S CA -0.145 58.040 58.200 -0.025 0.000 1.015 302 S CB -0.258 62.864 63.200 -0.131 0.000 0.981 302 S HN 0.599 nan 8.310 nan 0.000 0.547 303 S N 0.327 116.035 115.700 0.014 0.000 2.569 303 S HA 0.648 5.118 4.470 -0.000 0.000 0.280 303 S C 0.436 175.010 174.600 -0.044 0.000 1.111 303 S CA -0.940 57.249 58.200 -0.018 0.000 0.887 303 S CB 0.991 64.128 63.200 -0.105 0.000 1.095 303 S HN 0.135 nan 8.310 nan 0.000 0.476 304 L N 1.349 122.547 121.223 -0.041 0.000 2.201 304 L HA 0.041 4.381 4.340 -0.000 0.000 0.212 304 L C 2.935 179.780 176.870 -0.041 0.000 1.105 304 L CA 1.373 56.221 54.840 0.013 0.000 0.775 304 L CB -0.867 41.272 42.059 0.133 0.000 0.913 304 L HN 0.950 nan 8.230 nan 0.000 0.440 305 A N 0.335 122.976 122.820 -0.299 0.000 1.933 305 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 305 A C 2.488 179.984 177.584 -0.147 0.000 1.175 305 A CA 1.684 53.502 52.037 -0.364 0.000 0.628 305 A CB -0.552 18.001 19.000 -0.745 0.000 0.814 305 A HN 0.389 nan 8.150 nan 0.000 0.444 306 A N -0.635 122.111 122.820 -0.122 0.000 2.119 306 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 306 A C 1.794 179.361 177.584 -0.028 0.000 1.153 306 A CA 0.957 52.956 52.037 -0.064 0.000 0.692 306 A CB -0.415 18.552 19.000 -0.056 0.000 0.799 306 A HN 0.466 nan 8.150 nan 0.000 0.458 307 L N -1.387 119.826 121.223 -0.016 0.000 2.591 307 L HA 0.219 4.559 4.340 -0.000 0.000 0.228 307 L C 1.581 178.463 176.870 0.021 0.000 1.133 307 L CA 0.532 55.377 54.840 0.008 0.000 0.880 307 L CB -0.219 41.850 42.059 0.017 0.000 1.033 307 L HN 0.541 nan 8.230 nan 0.000 0.450 308 G N 0.082 108.895 108.800 0.022 0.000 2.157 308 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.239 308 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.239 308 G C 0.246 175.188 174.900 0.072 0.000 0.982 308 G CA -0.048 45.076 45.100 0.039 0.000 0.650 308 G HN 0.093 nan 8.290 nan 0.000 0.527 309 V N 0.938 120.915 119.914 0.104 0.000 2.637 309 V HA 0.564 4.684 4.120 -0.000 0.000 0.296 309 V C 1.332 177.586 176.094 0.266 0.000 1.046 309 V CA 0.601 62.995 62.300 0.157 0.000 1.066 309 V CB 1.363 33.299 31.823 0.188 0.000 0.968 309 V HN 0.738 nan 8.190 nan 0.000 0.483 310 G N 2.332 111.227 108.800 0.157 0.000 2.434 310 G HA2 0.523 4.483 3.960 -0.000 0.000 0.330 310 G HA3 0.523 4.483 3.960 -0.000 0.000 0.330 310 G C 0.881 175.737 174.900 -0.072 0.000 1.155 310 G CA -0.031 45.148 45.100 0.133 0.000 0.917 310 G HN 0.982 nan 8.290 nan 0.000 0.493 311 A N 0.716 123.420 122.820 -0.193 0.000 1.948 311 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 311 A C 1.803 179.205 177.584 -0.304 0.000 1.177 311 A CA 2.114 53.839 52.037 -0.520 0.000 0.636 311 A CB -0.311 18.504 19.000 -0.308 0.000 0.815 311 A HN 0.558 nan 8.150 nan 0.000 0.449 312 D N 0.023 120.331 120.400 -0.153 0.000 2.350 312 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 312 D C 0.679 176.922 176.300 -0.094 0.000 0.968 312 D CA 0.880 54.818 54.000 -0.104 0.000 0.894 312 D CB -0.238 40.528 40.800 -0.057 0.000 0.909 312 D HN 0.442 nan 8.370 nan 0.000 0.520 313 D N 0.043 120.381 120.400 -0.103 0.000 2.333 313 D HA 0.027 4.667 4.640 -0.000 0.000 0.208 313 D C 2.357 178.605 176.300 -0.086 0.000 0.984 313 D CA 0.008 53.965 54.000 -0.071 0.000 0.873 313 D CB 0.255 41.032 40.800 -0.039 0.000 0.935 313 D HN 0.254 nan 8.370 nan 0.000 0.521 314 L N 0.718 121.858 121.223 -0.139 0.000 2.046 314 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 314 L C 1.984 178.800 176.870 -0.090 0.000 1.077 314 L CA 1.059 55.821 54.840 -0.131 0.000 0.747 314 L CB -0.331 41.603 42.059 -0.208 0.000 0.896 314 L HN -0.111 nan 8.230 nan 0.000 0.432 315 D N -0.381 119.967 120.400 -0.086 0.000 2.078 315 D HA -0.053 4.587 4.640 -0.000 0.000 0.193 315 D C -1.380 174.894 176.300 -0.044 0.000 0.990 315 D CA 0.751 54.714 54.000 -0.061 0.000 0.827 315 D CB -1.408 39.358 40.800 -0.057 0.000 0.975 315 D HN 0.244 nan 8.370 nan 0.000 0.451 319 E N 0.157 120.350 120.200 -0.013 0.000 2.047 319 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 319 E C 1.779 178.385 176.600 0.009 0.000 0.987 319 E CA 1.464 57.861 56.400 -0.004 0.000 0.799 319 E CB -0.127 29.569 29.700 -0.007 0.000 0.752 319 E HN 0.422 nan 8.360 nan 0.000 0.449 320 L N 1.198 122.426 121.223 0.009 0.000 2.131 320 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 320 L C 2.162 179.058 176.870 0.044 0.000 1.092 320 L CA 1.712 56.566 54.840 0.023 0.000 0.759 320 L CB -0.585 41.482 42.059 0.014 0.000 0.903 320 L HN 0.058 nan 8.230 nan 0.000 0.435 321 A N -1.725 121.119 122.820 0.039 0.000 2.014 321 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 321 A C 2.086 179.739 177.584 0.114 0.000 1.163 321 A CA 1.660 53.740 52.037 0.071 0.000 0.652 321 A CB -0.856 18.166 19.000 0.037 0.000 0.808 321 A HN 0.563 nan 8.150 nan 0.000 0.449 322 T N -3.873 110.717 114.554 0.060 0.000 3.069 322 T HA 0.497 4.847 4.350 -0.000 0.000 0.252 322 T C 1.647 176.372 174.700 0.041 0.000 1.053 322 T CA 0.788 62.910 62.100 0.037 0.000 0.964 322 T CB 0.223 69.090 68.868 -0.003 0.000 1.005 322 T HN 0.401 nan 8.240 nan 0.000 0.532 323 A N 2.717 125.570 122.820 0.055 0.000 1.908 323 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 323 A C 0.919 178.541 177.584 0.063 0.000 1.181 323 A CA 0.933 52.999 52.037 0.049 0.000 0.627 323 A CB -0.727 18.302 19.000 0.047 0.000 0.818 323 A HN 0.688 nan 8.150 nan 0.000 0.445 324 N N 0.922 119.684 118.700 0.104 0.000 2.437 324 N HA 0.428 5.168 4.740 -0.000 0.000 0.259 324 N C -2.963 172.642 175.510 0.159 0.000 0.983 324 N CA -1.468 51.659 53.050 0.128 0.000 0.937 324 N CB 1.099 39.675 38.487 0.148 0.000 1.122 324 N HN 0.184 nan 8.380 nan 0.000 0.499 325 P HA -0.016 nan 4.420 nan 0.000 0.265 325 P C -1.281 176.085 177.300 0.110 0.000 1.193 325 P CA 0.308 63.408 63.100 0.000 0.000 0.765 325 P CB 0.185 31.887 31.700 0.003 0.000 0.823 326 Y N -0.569 119.775 120.300 0.072 0.000 2.689 326 Y HA 0.620 5.170 4.550 -0.000 0.000 0.333 326 Y C -1.328 174.668 175.900 0.161 0.000 1.190 326 Y CA -1.820 56.355 58.100 0.124 0.000 1.063 326 Y CB 0.601 39.128 38.460 0.113 0.000 1.294 326 Y HN 0.328 nan 8.280 nan 0.000 0.466 327 W N 2.298 123.761 121.300 0.271 0.000 2.287 327 W HA 0.578 5.238 4.660 0.000 0.000 0.313 327 W C -0.956 175.726 176.519 0.272 0.000 1.267 327 W CA -0.197 57.254 57.345 0.177 0.000 1.201 327 W CB 1.353 30.902 29.460 0.148 0.000 1.196 327 W HN 0.856 nan 8.180 nan 0.000 0.536 328 C N 8.706 127.591 119.300 -0.692 0.000 3.082 328 C HA 0.401 4.861 4.460 -0.000 0.000 0.324 328 C C -1.371 172.909 174.990 -1.184 0.000 1.210 328 C CA -1.778 56.899 59.018 -0.570 0.000 1.366 328 C CB 1.296 28.935 27.740 -0.167 0.000 1.756 328 C HN 0.634 nan 8.230 nan 0.000 0.485 329 P HA -0.050 nan 4.420 nan 0.000 0.220 329 P C -0.120 176.952 177.300 -0.379 0.000 1.148 329 P CA 1.007 63.765 63.100 -0.571 0.000 0.803 329 P CB 0.071 31.607 31.700 -0.273 0.000 0.782 330 R N 0.002 120.313 120.500 -0.315 0.000 2.387 330 R HA 0.389 4.729 4.340 -0.000 0.000 0.314 330 R C -2.604 173.602 176.300 -0.156 0.000 0.958 330 R CA -2.462 53.506 56.100 -0.220 0.000 0.846 330 R CB 0.759 30.911 30.300 -0.246 0.000 1.147 330 R HN -0.160 nan 8.270 nan 0.000 0.447 331 P HA -0.077 nan 4.420 nan 0.000 0.261 331 P C -0.553 176.743 177.300 -0.007 0.000 1.173 331 P CA 0.332 63.359 63.100 -0.122 0.000 0.760 331 P CB 0.224 31.866 31.700 -0.096 0.000 0.783 332 I N -0.429 120.094 120.570 -0.079 0.000 2.352 332 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 332 I C -0.007 176.089 176.117 -0.034 0.000 1.036 332 I CA -0.053 61.220 61.300 -0.046 0.000 1.336 332 I CB 0.735 38.604 38.000 -0.217 0.000 1.407 332 I HN 0.165 nan 8.210 nan 0.000 0.497 333 E N 5.568 125.789 120.200 0.035 0.000 2.210 333 E HA 0.182 4.532 4.350 -0.000 0.000 0.266 333 E C 0.045 176.646 176.600 0.002 0.000 0.883 333 E CA -0.810 55.598 56.400 0.013 0.000 0.761 333 E CB 2.652 32.372 29.700 0.033 0.000 1.156 333 E HN 0.678 nan 8.360 nan 0.000 0.412 334 K N 1.768 122.160 120.400 -0.013 0.000 2.044 334 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 334 K C 1.429 178.023 176.600 -0.010 0.000 1.049 334 K CA 2.152 58.429 56.287 -0.017 0.000 0.927 334 K CB -0.031 32.460 32.500 -0.016 0.000 0.713 334 K HN 0.485 nan 8.250 nan 0.000 0.443 335 T N 0.840 115.394 114.554 -0.000 0.000 2.624 335 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 335 T C 1.967 176.680 174.700 0.023 0.000 1.041 335 T CA 1.811 63.915 62.100 0.007 0.000 1.159 335 T CB -0.488 68.386 68.868 0.011 0.000 0.863 335 T HN 0.447 nan 8.240 nan 0.000 0.434 336 A N 1.134 123.988 122.820 0.055 0.000 1.930 336 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 336 A C 2.281 179.899 177.584 0.057 0.000 1.175 336 A CA 0.946 53.058 52.037 0.125 0.000 0.627 336 A CB -0.587 18.583 19.000 0.282 0.000 0.815 336 A HN 0.404 nan 8.150 nan 0.000 0.443 337 I N -0.323 120.226 120.570 -0.035 0.000 2.252 337 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 337 I C 2.473 178.556 176.117 -0.057 0.000 1.102 337 I CA 1.579 62.817 61.300 -0.104 0.000 1.385 337 I CB -1.231 36.707 38.000 -0.103 0.000 1.064 337 I HN 0.330 nan 8.210 nan 0.000 0.414 338 R N 1.838 122.317 120.500 -0.034 0.000 2.083 338 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 338 R C 1.769 178.054 176.300 -0.026 0.000 1.137 338 R CA 1.910 57.990 56.100 -0.035 0.000 0.951 338 R CB -0.614 29.668 30.300 -0.031 0.000 0.851 338 R HN 0.284 nan 8.270 nan 0.000 0.434 339 D N 0.103 120.502 120.400 -0.001 0.000 2.144 339 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 339 D C 1.911 178.221 176.300 0.016 0.000 0.978 339 D CA 1.171 55.179 54.000 0.014 0.000 0.833 339 D CB -0.274 40.549 40.800 0.039 0.000 0.961 339 D HN 0.286 nan 8.370 nan 0.000 0.470 340 L N 0.338 121.573 121.223 0.020 0.000 2.017 340 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 340 L C 2.251 179.085 176.870 -0.060 0.000 1.073 340 L CA 1.033 55.882 54.840 0.015 0.000 0.745 340 L CB -0.181 41.879 42.059 0.001 0.000 0.894 340 L HN 0.005 nan 8.230 nan 0.000 0.432 341 L N -0.333 120.857 121.223 -0.055 0.000 2.079 341 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 341 L C 2.678 179.534 176.870 -0.023 0.000 1.081 341 L CA 1.400 56.208 54.840 -0.054 0.000 0.752 341 L CB -0.552 41.477 42.059 -0.051 0.000 0.896 341 L HN 0.410 nan 8.230 nan 0.000 0.433 342 Q N 0.493 120.282 119.800 -0.020 0.000 2.084 342 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 342 Q C 2.253 178.289 176.000 0.061 0.000 0.978 342 Q CA 1.638 57.459 55.803 0.029 0.000 0.844 342 Q CB -0.033 28.705 28.738 0.000 0.000 0.898 342 Q HN 0.292 nan 8.270 nan 0.000 0.426 343 R N -0.453 120.034 120.500 -0.020 0.000 2.081 343 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 343 R C 2.285 178.451 176.300 -0.223 0.000 1.131 343 R CA 1.178 57.244 56.100 -0.057 0.000 0.960 343 R CB -0.553 29.743 30.300 -0.006 0.000 0.856 343 R HN 0.343 nan 8.270 nan 0.000 0.436 344 A N 0.806 123.337 122.820 -0.481 0.000 1.933 344 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 344 A C 1.952 179.497 177.584 -0.065 0.000 1.175 344 A CA 1.115 52.870 52.037 -0.470 0.000 0.628 344 A CB -0.597 18.181 19.000 -0.369 0.000 0.814 344 A HN 0.389 nan 8.150 nan 0.000 0.444 345 F N 0.956 120.835 119.950 -0.117 0.000 2.186 345 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 345 F C 2.029 177.818 175.800 -0.017 0.000 1.090 345 F CA 2.073 60.043 58.000 -0.051 0.000 1.307 345 F CB -0.174 38.799 39.000 -0.046 0.000 1.019 345 F HN 0.345 nan 8.300 nan 0.000 0.489 346 E N -0.200 120.004 120.200 0.007 0.000 2.285 346 E HA 0.074 4.424 4.350 -0.000 0.000 0.194 346 E C 1.493 178.078 176.600 -0.026 0.000 0.997 346 E CA 0.586 56.961 56.400 -0.042 0.000 0.845 346 E CB -0.343 29.397 29.700 0.066 0.000 0.782 346 E HN 0.531 nan 8.360 nan 0.000 0.491 347 G N 1.205 110.026 108.800 0.036 0.000 2.176 347 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 347 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 347 G C 0.211 175.275 174.900 0.275 0.000 1.024 347 G CA 0.083 45.296 45.100 0.188 0.000 0.755 347 G HN 0.457 nan 8.290 nan 0.000 0.507 348 A N -0.345 122.575 122.820 0.167 0.000 2.407 348 A HA 0.685 5.005 4.320 -0.000 0.000 0.248 348 A C 0.854 178.351 177.584 -0.146 0.000 1.082 348 A CA 0.326 52.391 52.037 0.046 0.000 0.785 348 A CB 0.322 19.347 19.000 0.040 0.000 1.020 348 A HN 0.833 nan 8.150 nan 0.000 0.489 349 R N 2.324 122.487 120.500 -0.562 0.000 2.389 349 R HA 0.344 4.684 4.340 -0.000 0.000 0.295 349 R C -2.128 173.876 176.300 -0.492 0.000 1.075 349 R CA -1.169 54.224 56.100 -1.179 0.000 1.005 349 R CB 0.104 29.814 30.300 -0.983 0.000 0.987 349 R HN 0.547 nan 8.270 nan 0.000 0.452 350 P HA 0.000 nan 4.420 nan 0.000 0.216 350 P CA 0.000 62.999 63.100 -0.169 0.000 0.800 350 P CB 0.000 31.596 31.700 -0.174 0.000 0.726