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 2hcz_1_X DATA FIRST_RESID 4 DATA SEQUENCE KVPPGXNITT NYNGKWLTAR ATWYGQPNGA GAPDNGGAcG IKNVNLPPYS DATA SEQUENCE GMTACGNVPI FKDGKGcGSc YEVRcKEKPE cSGNPVTVYI TDMNYEPIAP DATA SEQUENCE YHFDLSGKAF GSLAKPGLND KIRHCGIMDV EFRRVRcKYP AGQKIVFHIE DATA SEQUENCE KGCNPNYLAV LVKYVADDGD IVLMEIQDKL SAEWKPMKLS WGAIWRMDTA DATA SEQUENCE KALKGPFSIR LTSESGKKVI AKDVIPANWR PDAVYTSNVQ FY 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.580 176.600 -0.033 0.000 0.988 4 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 4 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 5 V N 5.745 125.633 119.914 -0.043 0.000 2.370 5 V HA 0.451 4.507 4.120 -0.108 0.000 0.279 5 V C -1.958 174.098 176.094 -0.064 0.000 1.029 5 V CA -1.535 60.736 62.300 -0.048 0.000 0.870 5 V CB 1.486 33.278 31.823 -0.051 0.000 0.984 5 V HN 0.646 nan 8.190 nan 0.000 0.451 6 P HA 0.308 nan 4.420 nan 0.000 0.282 6 P C -2.583 174.641 177.300 -0.128 0.000 1.262 6 P CA -1.520 61.532 63.100 -0.080 0.000 0.773 6 P CB 0.751 32.415 31.700 -0.059 0.000 0.879 7 P HA -0.037 nan 4.420 nan 0.000 0.267 7 P C 0.935 178.030 177.300 -0.341 0.000 1.201 7 P CA 0.444 63.386 63.100 -0.263 0.000 0.775 7 P CB 0.294 31.858 31.700 -0.228 0.000 0.854 11 I N 2.429 123.115 120.570 0.194 0.000 2.378 11 I HA 0.321 4.426 4.170 -0.108 0.000 0.291 11 I C 1.104 177.248 176.117 0.046 0.000 0.992 11 I CA -0.380 61.009 61.300 0.148 0.000 1.154 11 I CB 1.922 40.088 38.000 0.276 0.000 1.315 11 I HN 0.450 nan 8.210 nan 0.000 0.448 12 T N -0.208 114.321 114.554 -0.041 0.000 2.893 12 T HA 0.188 4.473 4.350 -0.108 0.000 0.279 12 T C 1.048 175.594 174.700 -0.256 0.000 0.991 12 T CA -0.335 61.700 62.100 -0.109 0.000 0.950 12 T CB 1.178 69.987 68.868 -0.099 0.000 1.223 12 T HN 0.658 nan 8.240 nan 0.000 0.585 13 T N -1.637 112.737 114.554 -0.300 0.000 3.361 13 T HA 0.062 4.348 4.350 -0.108 0.000 0.251 13 T C 0.571 174.811 174.700 -0.765 0.000 1.131 13 T CA -0.251 61.511 62.100 -0.565 0.000 1.001 13 T CB -1.047 67.634 68.868 -0.311 0.000 1.003 13 T HN 0.622 nan 8.240 nan 0.000 0.558 14 N N 1.547 119.954 118.700 -0.489 0.000 2.421 14 N HA 0.055 4.731 4.740 -0.108 0.000 0.260 14 N C -1.059 174.204 175.510 -0.412 0.000 1.173 14 N CA -0.641 52.198 53.050 -0.351 0.000 0.960 14 N CB -0.407 37.965 38.487 -0.193 0.000 1.273 14 N HN 0.430 nan 8.380 nan 0.000 0.497 15 Y N 2.608 122.835 120.300 -0.121 0.000 2.603 15 Y HA 0.059 4.610 4.550 0.002 0.000 0.341 15 Y C 1.067 176.872 175.900 -0.158 0.000 1.272 15 Y CA -0.605 57.399 58.100 -0.160 0.000 1.891 15 Y CB -0.470 37.902 38.460 -0.147 0.000 1.910 15 Y HN 0.560 nan 8.280 nan 0.000 0.432 16 N N 0.918 119.563 118.700 -0.091 0.000 3.250 16 N HA 0.024 4.699 4.740 -0.108 0.000 0.307 16 N C 1.174 176.589 175.510 -0.159 0.000 1.355 16 N CA 0.353 53.341 53.050 -0.104 0.000 1.192 16 N CB 0.356 38.778 38.487 -0.109 0.000 1.478 16 N HN 0.741 nan 8.380 nan 0.000 0.543 17 G N 1.046 109.746 108.800 -0.166 0.000 2.670 17 G HA2 -0.297 3.598 3.960 -0.108 0.000 0.358 17 G HA3 -0.297 3.598 3.960 -0.108 0.000 0.358 17 G C 0.174 174.850 174.900 -0.374 0.000 0.746 17 G CA 0.894 45.839 45.100 -0.259 0.000 0.687 17 G HN 0.413 nan 8.290 nan 0.000 0.561 18 K N -0.919 119.258 120.400 -0.372 0.000 2.259 18 K HA 0.332 4.587 4.320 -0.108 0.000 0.252 18 K C -0.239 176.074 176.600 -0.479 0.000 0.936 18 K CA -1.335 54.731 56.287 -0.368 0.000 0.810 18 K CB 1.025 33.455 32.500 -0.115 0.000 1.143 18 K HN 0.203 nan 8.250 nan 0.000 0.427 19 W N 2.997 124.202 121.300 -0.158 0.000 2.223 19 W HA 0.204 4.809 4.660 -0.091 0.000 0.334 19 W C 0.405 176.788 176.519 -0.226 0.000 1.334 19 W CA -0.178 57.045 57.345 -0.203 0.000 1.246 19 W CB -0.032 29.358 29.460 -0.116 0.000 1.184 19 W HN 0.205 nan 8.180 nan 0.000 0.563 20 L N 2.266 123.385 121.223 -0.174 0.000 2.323 20 L HA 0.547 4.823 4.340 -0.108 0.000 0.265 20 L C 0.437 177.398 176.870 0.152 0.000 1.012 20 L CA -1.042 53.702 54.840 -0.159 0.000 0.820 20 L CB 1.840 43.558 42.059 -0.569 0.000 1.334 20 L HN 0.283 nan 8.230 nan 0.000 0.427 21 T N 0.958 115.661 114.554 0.248 0.000 2.899 21 T HA 0.767 5.053 4.350 -0.108 0.000 0.284 21 T C -0.280 174.700 174.700 0.466 0.000 1.004 21 T CA -0.378 61.913 62.100 0.318 0.000 1.043 21 T CB 1.664 70.669 68.868 0.227 0.000 1.013 21 T HN 0.747 nan 8.240 nan 0.000 0.518 22 A N 1.508 124.557 122.820 0.381 0.000 2.569 22 A HA 0.601 4.857 4.320 -0.108 0.000 0.292 22 A C -1.241 176.510 177.584 0.277 0.000 1.032 22 A CA -0.915 51.342 52.037 0.366 0.000 0.669 22 A CB 1.133 20.349 19.000 0.360 0.000 1.290 22 A HN 0.663 nan 8.150 nan 0.000 0.422 23 R N 0.262 120.928 120.500 0.278 0.000 2.346 23 R HA 0.692 4.967 4.340 -0.108 0.000 0.311 23 R C -0.075 176.432 176.300 0.344 0.000 0.983 23 R CA -0.031 56.228 56.100 0.264 0.000 0.880 23 R CB 1.918 32.350 30.300 0.220 0.000 1.100 23 R HN 1.043 nan 8.270 nan 0.000 0.453 24 A N 1.630 124.633 122.820 0.305 0.000 2.330 24 A HA 0.775 5.030 4.320 -0.108 0.000 0.329 24 A C -0.263 177.630 177.584 0.516 0.000 1.135 24 A CA -0.512 51.734 52.037 0.348 0.000 0.817 24 A CB 1.720 20.835 19.000 0.191 0.000 1.269 24 A HN 0.775 nan 8.150 nan 0.000 0.469 25 T N -1.987 112.915 114.554 0.581 0.000 2.739 25 T HA 0.738 5.024 4.350 -0.108 0.000 0.303 25 T C -1.166 173.876 174.700 0.571 0.000 1.389 25 T CA -0.634 61.787 62.100 0.536 0.000 1.001 25 T CB 1.129 70.179 68.868 0.303 0.000 1.436 25 T HN 1.659 nan 8.240 nan 0.000 0.500 26 W N 0.593 121.935 121.300 0.070 0.000 2.975 26 W HA 0.793 5.388 4.660 -0.109 0.000 0.342 26 W C -2.140 174.497 176.519 0.197 0.000 1.168 26 W CA -1.675 55.761 57.345 0.151 0.000 1.141 26 W CB 0.459 29.877 29.460 -0.069 0.000 1.445 26 W HN 0.980 nan 8.180 nan 0.000 0.560 27 Y N -0.013 120.346 120.300 0.098 0.000 2.644 27 Y HA 0.776 5.260 4.550 -0.109 0.000 0.338 27 Y C 0.252 176.197 175.900 0.075 0.000 1.119 27 Y CA -1.332 56.711 58.100 -0.095 0.000 1.060 27 Y CB 0.749 39.179 38.460 -0.050 0.000 1.294 27 Y HN 1.366 nan 8.280 nan 0.000 0.472 28 G N 1.130 109.839 108.800 -0.151 0.000 2.542 28 G HA2 -0.109 3.786 3.960 -0.108 0.000 0.235 28 G HA3 -0.109 3.786 3.960 -0.108 0.000 0.235 28 G C -0.932 173.981 174.900 0.022 0.000 1.286 28 G CA -0.136 44.871 45.100 -0.155 0.000 0.904 28 G HN 0.887 nan 8.290 nan 0.000 0.577 29 Q N 1.012 120.838 119.800 0.043 0.000 2.354 29 Q HA 0.508 4.783 4.340 -0.108 0.000 0.244 29 Q C -1.147 175.001 176.000 0.246 0.000 0.969 29 Q CA -0.781 55.099 55.803 0.129 0.000 0.885 29 Q CB 1.033 29.806 28.738 0.057 0.000 1.241 29 Q HN 0.232 nan 8.270 nan 0.000 0.461 30 P HA -0.020 nan 4.420 nan 0.000 0.223 30 P C -0.431 176.810 177.300 -0.098 0.000 1.151 30 P CA 1.074 64.185 63.100 0.019 0.000 0.787 30 P CB 0.455 32.172 31.700 0.029 0.000 0.788 31 N N -1.505 117.185 118.700 -0.016 0.000 2.365 31 N HA 0.248 4.923 4.740 -0.108 0.000 0.257 31 N C 0.307 175.816 175.510 -0.001 0.000 1.287 31 N CA -0.097 52.939 53.050 -0.024 0.000 0.882 31 N CB 0.516 38.994 38.487 -0.016 0.000 1.250 31 N HN -0.014 nan 8.380 nan 0.000 0.507 32 G N -1.094 107.710 108.800 0.006 0.000 2.705 32 G HA2 0.608 4.503 3.960 -0.108 0.000 0.299 32 G HA3 0.608 4.503 3.960 -0.108 0.000 0.299 32 G C -0.412 174.482 174.900 -0.011 0.000 1.315 32 G CA -0.666 44.434 45.100 -0.001 0.000 1.045 32 G HN 0.141 nan 8.290 nan 0.000 0.517 33 A N -0.643 122.165 122.820 -0.020 0.000 3.181 33 A HA 0.595 4.851 4.320 -0.108 0.000 0.293 33 A C 1.418 178.952 177.584 -0.083 0.000 1.346 33 A CA 0.926 52.957 52.037 -0.010 0.000 1.018 33 A CB -1.123 17.891 19.000 0.023 0.000 1.093 33 A HN 2.414 nan 8.150 nan 0.000 0.629 34 G N 0.533 109.175 108.800 -0.263 0.000 4.163 34 G HA2 0.019 3.914 3.960 -0.108 0.000 0.300 34 G HA3 0.019 3.914 3.960 -0.108 0.000 0.300 34 G C 0.878 175.417 174.900 -0.603 0.000 1.488 34 G CA 0.056 44.660 45.100 -0.827 0.000 1.052 34 G HN 1.984 nan 8.290 nan 0.000 0.687 35 A N 2.204 124.956 122.820 -0.115 0.000 2.524 35 A HA 0.565 4.820 4.320 -0.108 0.000 0.250 35 A C -0.358 177.226 177.584 0.001 0.000 1.078 35 A CA 0.556 52.635 52.037 0.070 0.000 0.761 35 A CB 0.151 19.228 19.000 0.129 0.000 1.012 35 A HN 0.358 nan 8.150 nan 0.000 0.500 36 P HA -0.208 nan 4.420 nan 0.000 0.217 36 P C 0.637 177.945 177.300 0.014 0.000 1.148 36 P CA 1.828 64.932 63.100 0.006 0.000 0.834 36 P CB 0.115 31.825 31.700 0.016 0.000 0.783 37 D N -3.126 117.289 120.400 0.024 0.000 2.340 37 D HA -0.040 4.535 4.640 -0.108 0.000 0.220 37 D C 0.001 176.317 176.300 0.026 0.000 1.039 37 D CA 0.045 54.061 54.000 0.026 0.000 0.866 37 D CB -1.069 39.750 40.800 0.031 0.000 0.913 37 D HN -0.004 nan 8.370 nan 0.000 0.523 38 N N 0.279 118.993 118.700 0.022 0.000 2.746 38 N HA -0.085 4.591 4.740 -0.108 0.000 0.250 38 N C 0.154 175.675 175.510 0.018 0.000 1.055 38 N CA 1.196 54.256 53.050 0.018 0.000 0.699 38 N CB -1.299 37.199 38.487 0.019 0.000 0.919 38 N HN 0.596 nan 8.380 nan 0.000 0.548 39 G N -2.156 106.664 108.800 0.033 0.000 2.846 39 G HA2 0.915 4.810 3.960 -0.108 0.000 0.299 39 G HA3 0.915 4.810 3.960 -0.108 0.000 0.299 39 G C -0.235 174.705 174.900 0.067 0.000 1.242 39 G CA 0.274 45.395 45.100 0.035 0.000 0.800 39 G HN 0.729 nan 8.290 nan 0.000 0.538 40 G N -2.865 105.989 108.800 0.091 0.000 2.320 40 G HA2 0.576 4.471 3.960 -0.108 0.000 0.296 40 G HA3 0.576 4.471 3.960 -0.108 0.000 0.296 40 G C 0.774 175.767 174.900 0.155 0.000 1.306 40 G CA 0.724 45.888 45.100 0.107 0.000 0.836 40 G HN 1.669 nan 8.290 nan 0.000 0.517 41 A N -1.012 121.874 122.820 0.110 0.000 2.093 41 A HA -0.068 4.187 4.320 -0.108 0.000 0.222 41 A C 2.364 180.195 177.584 0.411 0.000 1.162 41 A CA 2.801 54.949 52.037 0.184 0.000 0.655 41 A CB -0.925 18.035 19.000 -0.067 0.000 0.805 41 A HN 1.087 nan 8.150 nan 0.000 0.461 42 c N -2.265 116.518 118.600 0.305 0.000 2.468 42 c HA 0.390 4.896 4.570 -0.108 0.000 0.277 42 c C 2.202 176.305 174.090 0.023 0.000 1.400 42 c CA 0.518 56.970 56.329 0.205 0.000 1.770 42 c CB -0.916 41.699 42.510 0.175 0.000 1.905 42 c HN 1.144 nan 8.230 nan 0.000 0.519 43 G N 0.771 109.650 108.800 0.132 0.000 2.157 43 G HA2 -0.242 3.653 3.960 -0.108 0.000 0.239 43 G HA3 -0.242 3.653 3.960 -0.108 0.000 0.239 43 G C 0.002 174.867 174.900 -0.058 0.000 0.982 43 G CA 0.305 45.434 45.100 0.049 0.000 0.650 43 G HN 0.698 nan 8.290 nan 0.000 0.527 44 I N -0.066 120.469 120.570 -0.059 0.000 2.472 44 I HA 0.857 4.962 4.170 -0.108 0.000 0.290 44 I C -0.128 175.935 176.117 -0.091 0.000 1.016 44 I CA -1.538 59.695 61.300 -0.112 0.000 1.348 44 I CB 1.211 39.115 38.000 -0.160 0.000 1.417 44 I HN 0.165 nan 8.210 nan 0.000 0.521 45 K N 3.644 123.997 120.400 -0.078 0.000 2.281 45 K HA 0.605 4.860 4.320 -0.108 0.000 0.242 45 K C -0.231 176.365 176.600 -0.008 0.000 0.971 45 K CA -0.754 55.513 56.287 -0.033 0.000 0.834 45 K CB 0.571 33.063 32.500 -0.012 0.000 1.181 45 K HN 0.671 nan 8.250 nan 0.000 0.435 46 N N -0.629 118.079 118.700 0.013 0.000 2.952 46 N HA -0.173 4.502 4.740 -0.108 0.000 0.245 46 N C 0.679 176.221 175.510 0.054 0.000 1.029 46 N CA 0.898 53.978 53.050 0.049 0.000 0.870 46 N CB -1.856 36.686 38.487 0.091 0.000 1.121 46 N HN 0.684 nan 8.380 nan 0.000 0.559 47 V N -0.101 119.793 119.914 -0.033 0.000 3.244 47 V HA -0.267 3.789 4.120 -0.108 0.000 0.273 47 V C 1.772 177.902 176.094 0.060 0.000 1.180 47 V CA 2.369 64.621 62.300 -0.079 0.000 1.182 47 V CB -0.763 30.961 31.823 -0.166 0.000 0.796 47 V HN 0.543 nan 8.190 nan 0.000 0.543 48 N N 0.403 119.141 118.700 0.064 0.000 2.368 48 N HA 0.123 4.799 4.740 -0.108 0.000 0.176 48 N C 0.689 176.248 175.510 0.083 0.000 1.021 48 N CA 0.355 53.445 53.050 0.067 0.000 0.888 48 N CB -0.363 38.150 38.487 0.044 0.000 0.995 48 N HN 0.550 nan 8.380 nan 0.000 0.437 49 L N 0.940 122.221 121.223 0.098 0.000 2.475 49 L HA 0.364 4.639 4.340 -0.108 0.000 0.253 49 L C -1.869 175.064 176.870 0.105 0.000 1.198 49 L CA -2.216 52.679 54.840 0.092 0.000 0.814 49 L CB 0.153 42.268 42.059 0.093 0.000 1.134 49 L HN 0.073 nan 8.230 nan 0.000 0.478 50 P HA 0.083 nan 4.420 nan 0.000 0.272 50 P C -2.266 175.006 177.300 -0.046 0.000 1.230 50 P CA -1.163 61.932 63.100 -0.008 0.000 0.788 50 P CB 0.321 32.008 31.700 -0.023 0.000 0.949 51 P HA -0.122 nan 4.420 nan 0.000 0.221 51 P C 1.295 178.417 177.300 -0.296 0.000 1.155 51 P CA 1.323 64.246 63.100 -0.294 0.000 0.812 51 P CB -0.215 31.246 31.700 -0.400 0.000 0.801 52 Y N 1.845 122.012 120.300 -0.222 0.000 2.069 52 Y HA -0.217 4.269 4.550 -0.107 0.000 0.278 52 Y C 1.659 177.504 175.900 -0.092 0.000 1.175 52 Y CA 1.652 59.565 58.100 -0.312 0.000 1.134 52 Y CB -1.563 36.771 38.460 -0.211 0.000 0.965 52 Y HN -0.091 nan 8.280 nan 0.000 0.498 53 S N -0.529 115.245 115.700 0.122 0.000 3.631 53 S HA -0.168 4.237 4.470 -0.108 0.000 0.366 53 S C 1.231 175.889 174.600 0.096 0.000 0.993 53 S CA 0.729 58.981 58.200 0.086 0.000 1.167 53 S CB -1.880 61.348 63.200 0.048 0.000 0.909 53 S HN 1.238 nan 8.310 nan 0.000 0.478 54 G N -0.064 108.804 108.800 0.114 0.000 2.155 54 G HA2 -0.321 3.574 3.960 -0.108 0.000 0.257 54 G HA3 -0.321 3.574 3.960 -0.108 0.000 0.257 54 G C 0.173 175.149 174.900 0.126 0.000 0.983 54 G CA 0.591 45.750 45.100 0.097 0.000 0.676 54 G HN 0.559 nan 8.290 nan 0.000 0.528 55 M N 2.202 121.908 119.600 0.176 0.000 3.443 55 M HA 0.269 4.684 4.480 -0.108 0.000 0.228 55 M C 0.757 177.236 176.300 0.298 0.000 1.227 55 M CA 0.024 55.453 55.300 0.216 0.000 1.321 55 M CB -0.937 31.807 32.600 0.239 0.000 1.134 55 M HN 0.112 nan 8.290 nan 0.000 0.567 56 T N 1.080 115.781 114.554 0.244 0.000 2.902 56 T HA 0.840 5.126 4.350 -0.108 0.000 0.280 56 T C 0.015 174.881 174.700 0.276 0.000 0.992 56 T CA -0.476 61.782 62.100 0.263 0.000 1.015 56 T CB 1.863 70.842 68.868 0.186 0.000 1.044 56 T HN 0.541 nan 8.240 nan 0.000 0.520 57 A N 0.097 123.090 122.820 0.289 0.000 2.586 57 A HA 0.636 4.891 4.320 -0.108 0.000 0.290 57 A C -1.298 176.404 177.584 0.196 0.000 1.086 57 A CA -0.731 51.480 52.037 0.289 0.000 0.665 57 A CB 0.769 19.955 19.000 0.310 0.000 1.279 57 A HN 0.877 nan 8.150 nan 0.000 0.423 58 C N -0.142 119.211 119.300 0.088 0.000 2.561 58 C HA 0.968 5.363 4.460 -0.108 0.000 0.319 58 C C 0.722 175.557 174.990 -0.259 0.000 1.198 58 C CA 0.178 59.138 59.018 -0.097 0.000 1.665 58 C CB 1.144 28.740 27.740 -0.239 0.000 2.258 58 C HN 1.430 nan 8.230 nan 0.000 0.493 59 G N 2.327 110.967 108.800 -0.267 0.000 2.660 59 G HA2 0.563 4.458 3.960 -0.108 0.000 0.294 59 G HA3 0.563 4.458 3.960 -0.108 0.000 0.294 59 G C -0.816 173.952 174.900 -0.220 0.000 1.369 59 G CA -0.498 44.337 45.100 -0.441 0.000 0.912 59 G HN 0.770 nan 8.290 nan 0.000 0.479 60 N N -0.395 118.137 118.700 -0.279 0.000 2.292 60 N HA 0.046 4.722 4.740 -0.108 0.000 0.278 60 N C 1.886 177.067 175.510 -0.548 0.000 1.289 60 N CA 0.120 52.917 53.050 -0.421 0.000 0.934 60 N CB -0.550 37.734 38.487 -0.339 0.000 1.069 60 N HN 0.258 nan 8.380 nan 0.000 0.513 61 V N -0.742 118.645 119.914 -0.878 0.000 2.278 61 V HA -0.191 3.864 4.120 -0.108 0.000 0.251 61 V C -0.767 175.221 176.094 -0.175 0.000 1.062 61 V CA 2.080 64.059 62.300 -0.536 0.000 1.038 61 V CB -2.089 29.509 31.823 -0.375 0.000 0.646 61 V HN 0.525 nan 8.190 nan 0.000 0.447 62 P HA -0.136 nan 4.420 nan 0.000 0.213 62 P C 1.878 179.211 177.300 0.055 0.000 1.170 62 P CA 1.681 64.783 63.100 0.004 0.000 0.898 62 P CB -0.052 31.680 31.700 0.052 0.000 0.787 63 I N -2.544 118.010 120.570 -0.027 0.000 2.133 63 I HA -0.216 3.889 4.170 -0.108 0.000 0.238 63 I C 2.329 178.446 176.117 -0.002 0.000 1.074 63 I CA 1.343 62.580 61.300 -0.105 0.000 1.342 63 I CB -0.731 36.971 38.000 -0.496 0.000 1.053 63 I HN -0.158 nan 8.210 nan 0.000 0.404 64 F N 2.105 121.986 119.950 -0.116 0.000 2.134 64 F HA -0.119 4.344 4.527 -0.106 0.000 0.299 64 F C 0.988 176.836 175.800 0.080 0.000 1.097 64 F CA 0.976 58.985 58.000 0.015 0.000 1.264 64 F CB -0.238 38.832 39.000 0.116 0.000 1.001 64 F HN -0.052 nan 8.300 nan 0.000 0.479 65 K N 1.961 122.345 120.400 -0.027 0.000 4.007 65 K HA -0.249 4.007 4.320 -0.108 0.000 0.279 65 K C -0.391 176.111 176.600 -0.165 0.000 0.919 65 K CA 0.579 56.827 56.287 -0.064 0.000 0.800 65 K CB -1.641 30.815 32.500 -0.073 0.000 1.572 65 K HN 0.397 nan 8.250 nan 0.000 0.443 66 D N -0.185 120.268 120.400 0.088 0.000 2.781 66 D HA -0.246 4.329 4.640 -0.108 0.000 0.225 66 D C 1.121 177.316 176.300 -0.175 0.000 1.177 66 D CA 2.272 56.334 54.000 0.103 0.000 0.620 66 D CB -1.153 39.711 40.800 0.106 0.000 1.038 66 D HN 0.963 nan 8.370 nan 0.000 0.415 67 G N -0.997 107.300 108.800 -0.838 0.000 2.176 67 G HA2 -0.374 3.521 3.960 -0.108 0.000 0.232 67 G HA3 -0.374 3.521 3.960 -0.108 0.000 0.232 67 G C 0.939 175.628 174.900 -0.352 0.000 0.986 67 G CA 0.472 45.200 45.100 -0.619 0.000 0.643 67 G HN 0.473 nan 8.290 nan 0.000 0.522 68 K N 0.197 120.418 120.400 -0.298 0.000 2.374 68 K HA 0.350 4.605 4.320 -0.108 0.000 0.196 68 K C 2.182 178.722 176.600 -0.100 0.000 1.023 68 K CA 0.615 56.838 56.287 -0.107 0.000 1.103 68 K CB 0.403 32.877 32.500 -0.043 0.000 0.848 68 K HN 0.302 nan 8.250 nan 0.000 0.528 69 G N -0.012 108.665 108.800 -0.205 0.000 3.088 69 G HA2 -0.028 3.867 3.960 -0.108 0.000 0.217 69 G HA3 -0.028 3.867 3.960 -0.108 0.000 0.217 69 G C 0.102 175.009 174.900 0.013 0.000 1.159 69 G CA -0.363 44.698 45.100 -0.065 0.000 0.760 69 G HN 0.208 nan 8.290 nan 0.000 0.550 70 c N 1.331 119.906 118.600 -0.043 0.000 2.592 70 c HA 0.484 4.990 4.570 -0.108 0.000 0.408 70 c C 1.816 175.993 174.090 0.145 0.000 1.436 70 c CA 1.081 57.465 56.329 0.093 0.000 1.595 70 c CB -0.627 41.924 42.510 0.068 0.000 2.487 70 c HN 0.792 nan 8.230 nan 0.000 0.610 71 G N 3.322 112.268 108.800 0.244 0.000 2.339 71 G HA2 -0.191 3.705 3.960 -0.108 0.000 0.209 71 G HA3 -0.191 3.705 3.960 -0.108 0.000 0.209 71 G C 0.395 175.473 174.900 0.297 0.000 1.015 71 G CA 0.112 45.396 45.100 0.306 0.000 0.635 71 G HN 0.703 nan 8.290 nan 0.000 0.499 72 S N 0.119 115.962 115.700 0.237 0.000 2.549 72 S HA 0.342 4.748 4.470 -0.108 0.000 0.278 72 S C 0.443 175.185 174.600 0.235 0.000 1.344 72 S CA 0.854 59.198 58.200 0.240 0.000 1.025 72 S CB 0.658 64.101 63.200 0.405 0.000 0.851 72 S HN 0.905 nan 8.310 nan 0.000 0.530 73 c N 2.249 120.915 118.600 0.109 0.000 2.498 73 c HA 0.746 5.252 4.570 -0.108 0.000 0.316 73 c C -0.711 173.430 174.090 0.086 0.000 1.209 73 c CA -0.762 55.550 56.329 -0.029 0.000 1.518 73 c CB 0.108 42.422 42.510 -0.326 0.000 2.147 73 c HN 0.826 nan 8.230 nan 0.000 0.483 74 Y N 0.265 120.566 120.300 0.001 0.000 2.634 74 Y HA 0.613 5.109 4.550 -0.090 0.000 0.340 74 Y C -0.046 175.850 175.900 -0.006 0.000 1.058 74 Y CA -0.983 57.168 58.100 0.085 0.000 1.081 74 Y CB 1.229 39.861 38.460 0.286 0.000 1.295 74 Y HN 0.650 nan 8.280 nan 0.000 0.487 75 E N 1.143 121.433 120.200 0.149 0.000 2.241 75 E HA 0.597 4.883 4.350 -0.108 0.000 0.263 75 E C -1.999 174.723 176.600 0.202 0.000 0.882 75 E CA -0.613 55.843 56.400 0.094 0.000 0.769 75 E CB 2.174 31.878 29.700 0.008 0.000 1.185 75 E HN 0.449 nan 8.360 nan 0.000 0.415 76 V N 4.870 124.858 119.914 0.122 0.000 2.864 76 V HA 0.763 4.818 4.120 -0.108 0.000 0.314 76 V C -1.280 174.851 176.094 0.061 0.000 1.073 76 V CA -0.485 61.869 62.300 0.091 0.000 0.956 76 V CB 1.792 33.464 31.823 -0.252 0.000 1.023 76 V HN 0.813 nan 8.190 nan 0.000 0.435 77 R N 4.174 124.678 120.500 0.007 0.000 2.707 77 R HA 0.757 5.033 4.340 -0.108 0.000 0.272 77 R C -1.609 174.596 176.300 -0.158 0.000 1.011 77 R CA -0.606 55.417 56.100 -0.128 0.000 0.893 77 R CB 1.172 31.304 30.300 -0.280 0.000 1.233 77 R HN 0.767 nan 8.270 nan 0.000 0.464 78 c N 2.105 120.607 118.600 -0.164 0.000 2.417 78 c HA 0.730 5.235 4.570 -0.108 0.000 0.324 78 c C -0.217 173.795 174.090 -0.131 0.000 1.240 78 c CA -0.367 55.879 56.329 -0.140 0.000 1.632 78 c CB 1.243 43.666 42.510 -0.143 0.000 2.241 78 c HN 1.057 nan 8.230 nan 0.000 0.499 79 K N 2.915 123.250 120.400 -0.108 0.000 2.817 79 K HA 0.273 4.528 4.320 -0.108 0.000 0.183 79 K C 0.729 177.293 176.600 -0.060 0.000 1.145 79 K CA 0.246 56.475 56.287 -0.098 0.000 1.114 79 K CB -0.163 32.255 32.500 -0.137 0.000 0.767 79 K HN 0.755 nan 8.250 nan 0.000 0.453 80 E N 0.742 120.919 120.200 -0.038 0.000 2.110 80 E HA 0.211 4.496 4.350 -0.108 0.000 0.194 80 E C -0.418 176.181 176.600 -0.002 0.000 0.944 80 E CA 0.868 57.260 56.400 -0.012 0.000 0.899 80 E CB 0.419 30.123 29.700 0.007 0.000 0.907 80 E HN 0.204 nan 8.360 nan 0.000 0.473 81 K N 1.419 121.823 120.400 0.007 0.000 2.098 81 K HA 0.331 4.586 4.320 -0.108 0.000 0.261 81 K C -2.193 174.411 176.600 0.006 0.000 0.987 81 K CA -1.825 54.473 56.287 0.018 0.000 0.916 81 K CB 0.706 33.232 32.500 0.044 0.000 1.039 81 K HN -0.026 nan 8.250 nan 0.000 0.455 82 P HA -0.212 nan 4.420 nan 0.000 0.287 82 P C -0.222 177.079 177.300 0.002 0.000 1.282 82 P CA 0.232 63.333 63.100 0.003 0.000 0.804 82 P CB 0.179 31.885 31.700 0.009 0.000 1.323 83 E N -3.849 116.351 120.200 0.000 0.000 2.737 83 E HA -0.318 3.967 4.350 -0.108 0.000 0.259 83 E C -0.951 175.640 176.600 -0.014 0.000 1.206 83 E CA 0.649 57.048 56.400 -0.001 0.000 0.728 83 E CB -2.590 27.119 29.700 0.014 0.000 1.332 83 E HN 0.188 nan 8.360 nan 0.000 0.433 84 c N 2.411 120.995 118.600 -0.027 0.000 2.225 84 c HA 0.302 4.807 4.570 -0.108 0.000 0.328 84 c C 2.159 176.214 174.090 -0.058 0.000 1.187 84 c CA 0.147 56.446 56.329 -0.050 0.000 1.665 84 c CB 0.254 42.729 42.510 -0.059 0.000 2.253 84 c HN 0.598 nan 8.230 nan 0.000 0.497 85 S N 2.613 118.277 115.700 -0.060 0.000 2.421 85 S HA -0.170 4.235 4.470 -0.108 0.000 0.239 85 S C 1.808 176.366 174.600 -0.070 0.000 1.054 85 S CA 2.062 60.227 58.200 -0.058 0.000 1.035 85 S CB -0.595 62.571 63.200 -0.057 0.000 0.840 85 S HN 1.895 nan 8.310 nan 0.000 0.475 86 G N 1.170 109.915 108.800 -0.093 0.000 2.396 86 G HA2 -0.311 3.585 3.960 -0.108 0.000 0.242 86 G HA3 -0.311 3.585 3.960 -0.108 0.000 0.242 86 G C 0.044 174.861 174.900 -0.139 0.000 1.069 86 G CA 0.274 45.303 45.100 -0.118 0.000 0.633 86 G HN 0.672 nan 8.290 nan 0.000 0.517 87 N N 2.629 121.269 118.700 -0.100 0.000 2.530 87 N HA 0.553 5.228 4.740 -0.108 0.000 0.277 87 N C -1.958 173.508 175.510 -0.074 0.000 1.168 87 N CA -1.011 51.990 53.050 -0.082 0.000 0.979 87 N CB 1.499 39.957 38.487 -0.048 0.000 1.141 87 N HN 0.298 nan 8.380 nan 0.000 0.459 88 P HA 0.201 nan 4.420 nan 0.000 0.279 88 P C -1.111 176.203 177.300 0.022 0.000 1.252 88 P CA -0.407 62.710 63.100 0.028 0.000 0.811 88 P CB 0.986 32.802 31.700 0.194 0.000 1.035 89 V N -1.056 118.870 119.914 0.019 0.000 2.769 89 V HA 0.482 4.537 4.120 -0.108 0.000 0.312 89 V C 0.239 176.347 176.094 0.022 0.000 1.061 89 V CA -0.641 61.665 62.300 0.011 0.000 0.931 89 V CB 1.488 33.307 31.823 -0.008 0.000 1.010 89 V HN 0.441 nan 8.190 nan 0.000 0.433 90 T N 3.185 117.748 114.554 0.016 0.000 2.738 90 T HA 0.537 4.823 4.350 -0.108 0.000 0.298 90 T C -0.136 174.579 174.700 0.025 0.000 0.962 90 T CA -0.055 62.036 62.100 -0.016 0.000 0.972 90 T CB 0.996 69.816 68.868 -0.082 0.000 0.928 90 T HN 0.513 nan 8.240 nan 0.000 0.474 91 V N 4.201 124.142 119.914 0.045 0.000 2.713 91 V HA 0.503 4.558 4.120 -0.108 0.000 0.307 91 V C -0.839 175.338 176.094 0.138 0.000 1.052 91 V CA -0.793 61.602 62.300 0.158 0.000 0.967 91 V CB 1.363 33.283 31.823 0.161 0.000 1.019 91 V HN 0.727 nan 8.190 nan 0.000 0.459 92 Y N 2.430 122.872 120.300 0.236 0.000 2.487 92 Y HA 0.558 5.047 4.550 -0.101 0.000 0.337 92 Y C 0.072 176.134 175.900 0.269 0.000 1.076 92 Y CA -1.091 57.181 58.100 0.287 0.000 1.115 92 Y CB 1.527 40.228 38.460 0.401 0.000 1.235 92 Y HN 0.268 nan 8.280 nan 0.000 0.468 93 I N 2.505 123.326 120.570 0.418 0.000 2.307 93 I HA 0.150 4.255 4.170 -0.108 0.000 0.287 93 I C 0.736 177.040 176.117 0.313 0.000 1.054 93 I CA -0.215 61.273 61.300 0.315 0.000 1.218 93 I CB 0.377 38.531 38.000 0.257 0.000 1.398 93 I HN 0.815 nan 8.210 nan 0.000 0.475 94 T N 0.204 114.911 114.554 0.256 0.000 3.043 94 T HA 0.294 4.579 4.350 -0.108 0.000 0.272 94 T C 0.217 175.028 174.700 0.186 0.000 0.990 94 T CA -0.209 62.002 62.100 0.185 0.000 0.897 94 T CB 0.574 69.466 68.868 0.040 0.000 1.111 94 T HN 0.391 nan 8.240 nan 0.000 0.529 95 D N 0.627 121.131 120.400 0.174 0.000 2.812 95 D HA 0.704 5.279 4.640 -0.108 0.000 0.318 95 D C -1.277 174.864 176.300 -0.265 0.000 1.234 95 D CA -0.836 53.171 54.000 0.012 0.000 0.989 95 D CB 1.995 42.824 40.800 0.047 0.000 1.442 95 D HN 0.366 nan 8.370 nan 0.000 0.537 96 M N -0.213 119.090 119.600 -0.495 0.000 2.622 96 M HA 0.583 4.998 4.480 -0.108 0.000 0.276 96 M C -1.811 174.280 176.300 -0.349 0.000 1.265 96 M CA -0.698 54.207 55.300 -0.659 0.000 0.850 96 M CB 2.443 34.148 32.600 -1.491 0.000 1.720 96 M HN 0.236 nan 8.290 nan 0.000 0.465 97 N N 0.483 119.113 118.700 -0.117 0.000 2.752 97 N HA 0.269 4.944 4.740 -0.108 0.000 0.268 97 N C -1.699 173.952 175.510 0.235 0.000 1.190 97 N CA -0.390 52.659 53.050 -0.002 0.000 0.897 97 N CB 1.178 39.630 38.487 -0.058 0.000 1.515 97 N HN 0.805 nan 8.380 nan 0.000 0.567 98 Y N 1.275 121.511 120.300 -0.107 0.000 2.493 98 Y HA 0.237 4.722 4.550 -0.108 0.000 0.275 98 Y C 0.308 176.165 175.900 -0.072 0.000 1.183 98 Y CA -0.255 57.804 58.100 -0.067 0.000 1.258 98 Y CB -0.188 38.237 38.460 -0.058 0.000 1.108 98 Y HN 0.467 nan 8.280 nan 0.000 0.521 99 E N 1.744 121.967 120.200 0.038 0.000 2.493 99 E HA -0.038 4.248 4.350 -0.108 0.000 0.255 99 E C -2.050 174.489 176.600 -0.102 0.000 0.999 99 E CA -1.234 55.133 56.400 -0.055 0.000 0.934 99 E CB 0.426 30.055 29.700 -0.118 0.000 0.940 99 E HN 0.121 nan 8.360 nan 0.000 0.473 100 P HA -0.023 nan 4.420 nan 0.000 0.238 100 P C 0.400 177.634 177.300 -0.111 0.000 1.714 100 P CA 0.278 63.323 63.100 -0.092 0.000 0.908 100 P CB -0.459 31.204 31.700 -0.062 0.000 1.893 101 I N -3.563 116.904 120.570 -0.170 0.000 2.876 101 I HA 0.334 4.439 4.170 -0.108 0.000 0.264 101 I C 0.649 176.700 176.117 -0.109 0.000 1.204 101 I CA 0.195 61.398 61.300 -0.162 0.000 1.485 101 I CB 0.110 37.959 38.000 -0.251 0.000 1.103 101 I HN -0.051 nan 8.210 nan 0.000 0.446 102 A N 0.288 123.050 122.820 -0.097 0.000 2.597 102 A HA 0.546 4.802 4.320 -0.108 0.000 0.292 102 A C -2.382 175.177 177.584 -0.042 0.000 1.057 102 A CA -0.920 51.099 52.037 -0.029 0.000 0.674 102 A CB 0.289 19.311 19.000 0.036 0.000 1.278 102 A HN -0.119 nan 8.150 nan 0.000 0.416 103 P HA -0.135 nan 4.420 nan 0.000 0.214 103 P C -0.262 176.879 177.300 -0.265 0.000 1.172 103 P CA 1.745 64.747 63.100 -0.162 0.000 0.925 103 P CB -0.090 31.561 31.700 -0.082 0.000 0.793 104 Y N -2.474 117.849 120.300 0.038 0.000 2.364 104 Y HA 0.411 4.898 4.550 -0.105 0.000 0.340 104 Y C 0.571 176.468 175.900 -0.006 0.000 0.975 104 Y CA -0.535 57.548 58.100 -0.028 0.000 1.089 104 Y CB 1.166 39.650 38.460 0.041 0.000 1.192 104 Y HN 0.016 nan 8.280 nan 0.000 0.454 105 H N 4.327 123.326 119.070 -0.119 0.000 2.689 105 H HA 0.422 4.914 4.556 -0.107 0.000 0.346 105 H C -1.981 173.177 175.328 -0.283 0.000 1.037 105 H CA -0.864 55.119 56.048 -0.108 0.000 1.234 105 H CB 1.101 30.811 29.762 -0.087 0.000 1.572 105 H HN 0.615 nan 8.280 nan 0.000 0.524 106 F N 2.716 122.364 119.950 -0.504 0.000 2.469 106 F HA 0.173 4.633 4.527 -0.112 0.000 0.332 106 F C 0.015 175.504 175.800 -0.519 0.000 1.103 106 F CA -0.667 57.055 58.000 -0.463 0.000 0.979 106 F CB 1.761 40.607 39.000 -0.256 0.000 1.137 106 F HN 0.511 nan 8.300 nan 0.000 0.463 107 D N 4.201 124.481 120.400 -0.201 0.000 2.438 107 D HA 0.380 4.955 4.640 -0.108 0.000 0.257 107 D C -0.587 175.904 176.300 0.318 0.000 1.148 107 D CA -0.122 53.885 54.000 0.012 0.000 0.902 107 D CB 0.605 41.301 40.800 -0.173 0.000 1.062 107 D HN 0.315 nan 8.370 nan 0.000 0.518 108 L N 1.033 122.528 121.223 0.454 0.000 2.468 108 L HA 0.375 4.650 4.340 -0.108 0.000 0.254 108 L C 1.369 178.539 176.870 0.501 0.000 1.171 108 L CA -0.697 54.418 54.840 0.457 0.000 0.809 108 L CB 0.718 43.020 42.059 0.406 0.000 1.155 108 L HN 0.316 nan 8.230 nan 0.000 0.473 109 S N -0.278 115.615 115.700 0.321 0.000 2.634 109 S HA 0.211 4.617 4.470 -0.108 0.000 0.261 109 S C 1.070 175.786 174.600 0.193 0.000 1.271 109 S CA -0.268 58.030 58.200 0.164 0.000 0.985 109 S CB 1.150 64.406 63.200 0.092 0.000 0.968 109 S HN 0.760 nan 8.310 nan 0.000 0.568 110 G N 0.336 109.192 108.800 0.093 0.000 2.402 110 G HA2 -0.178 3.717 3.960 -0.108 0.000 0.216 110 G HA3 -0.178 3.717 3.960 -0.108 0.000 0.216 110 G C 1.274 176.095 174.900 -0.131 0.000 1.162 110 G CA 0.875 45.872 45.100 -0.172 0.000 0.777 110 G HN 0.774 nan 8.290 nan 0.000 0.539 111 K N 0.480 120.860 120.400 -0.034 0.000 1.987 111 K HA -0.093 4.162 4.320 -0.108 0.000 0.216 111 K C 2.851 179.461 176.600 0.017 0.000 1.051 111 K CA 1.573 57.854 56.287 -0.010 0.000 0.942 111 K CB -0.425 32.087 32.500 0.021 0.000 0.722 111 K HN 0.194 nan 8.250 nan 0.000 0.444 112 A N 0.829 123.688 122.820 0.065 0.000 1.849 112 A HA -0.227 4.028 4.320 -0.108 0.000 0.217 112 A C 2.113 179.727 177.584 0.051 0.000 1.202 112 A CA 1.857 53.938 52.037 0.074 0.000 0.629 112 A CB -1.202 17.872 19.000 0.124 0.000 0.834 112 A HN 0.546 nan 8.150 nan 0.000 0.447 113 F N 0.924 120.848 119.950 -0.044 0.000 2.147 113 F HA -0.207 4.256 4.527 -0.106 0.000 0.301 113 F C 2.337 178.048 175.800 -0.148 0.000 1.084 113 F CA 1.742 59.690 58.000 -0.087 0.000 1.268 113 F CB -0.386 38.518 39.000 -0.159 0.000 1.009 113 F HN 0.253 nan 8.300 nan 0.000 0.486 114 G N -1.376 107.462 108.800 0.064 0.000 2.402 114 G HA2 -0.222 3.673 3.960 -0.108 0.000 0.216 114 G HA3 -0.222 3.673 3.960 -0.108 0.000 0.216 114 G C 1.722 176.602 174.900 -0.033 0.000 1.162 114 G CA 0.790 45.888 45.100 -0.003 0.000 0.777 114 G HN 0.378 nan 8.290 nan 0.000 0.539 115 S N 0.456 116.135 115.700 -0.035 0.000 2.462 115 S HA -0.016 4.389 4.470 -0.108 0.000 0.243 115 S C 1.965 176.526 174.600 -0.065 0.000 1.003 115 S CA 0.456 58.633 58.200 -0.038 0.000 0.970 115 S CB -0.187 63.002 63.200 -0.019 0.000 0.762 115 S HN 0.311 nan 8.310 nan 0.000 0.510 116 L N 0.572 121.728 121.223 -0.112 0.000 2.610 116 L HA 0.150 4.425 4.340 -0.108 0.000 0.232 116 L C 0.953 177.761 176.870 -0.103 0.000 1.149 116 L CA -0.233 54.522 54.840 -0.141 0.000 0.872 116 L CB -0.425 41.480 42.059 -0.257 0.000 0.992 116 L HN 0.207 nan 8.230 nan 0.000 0.447 117 A N -0.022 122.757 122.820 -0.069 0.000 2.306 117 A HA 0.470 4.725 4.320 -0.108 0.000 0.330 117 A C -0.097 177.467 177.584 -0.035 0.000 1.146 117 A CA -0.656 51.355 52.037 -0.043 0.000 0.827 117 A CB 0.602 19.590 19.000 -0.020 0.000 1.178 117 A HN 0.105 nan 8.150 nan 0.000 0.490 118 K N 1.407 121.790 120.400 -0.028 0.000 2.436 118 K HA 0.230 4.485 4.320 -0.108 0.000 0.275 118 K C -2.506 174.083 176.600 -0.019 0.000 0.999 118 K CA -1.071 55.201 56.287 -0.024 0.000 0.980 118 K CB -0.171 32.316 32.500 -0.021 0.000 0.919 118 K HN 0.365 nan 8.250 nan 0.000 0.484 119 P HA -0.163 nan 4.420 nan 0.000 0.259 119 P C 0.586 177.879 177.300 -0.012 0.000 1.163 119 P CA 1.354 64.445 63.100 -0.014 0.000 0.760 119 P CB 0.283 31.975 31.700 -0.013 0.000 0.762 120 G N 2.481 111.274 108.800 -0.011 0.000 2.179 120 G HA2 -0.271 3.624 3.960 -0.108 0.000 0.260 120 G HA3 -0.271 3.624 3.960 -0.108 0.000 0.260 120 G C 0.493 175.388 174.900 -0.008 0.000 0.977 120 G CA 0.101 45.195 45.100 -0.009 0.000 0.641 120 G HN 0.514 nan 8.290 nan 0.000 0.533 121 L N -0.043 121.175 121.223 -0.007 0.000 2.808 121 L HA 0.233 4.509 4.340 -0.108 0.000 0.246 121 L C 2.090 178.961 176.870 0.001 0.000 1.153 121 L CA 0.073 54.912 54.840 -0.001 0.000 0.956 121 L CB -0.134 41.926 42.059 0.002 0.000 1.270 121 L HN 0.125 nan 8.230 nan 0.000 0.528 122 N N 1.663 120.357 118.700 -0.011 0.000 2.016 122 N HA -0.266 4.409 4.740 -0.108 0.000 0.194 122 N C 1.157 176.652 175.510 -0.026 0.000 1.078 122 N CA 2.168 55.205 53.050 -0.022 0.000 0.894 122 N CB -0.595 37.869 38.487 -0.037 0.000 1.073 122 N HN 0.270 nan 8.380 nan 0.000 0.480 123 D N 0.146 120.520 120.400 -0.043 0.000 2.244 123 D HA -0.254 4.321 4.640 -0.108 0.000 0.197 123 D C 1.480 177.783 176.300 0.005 0.000 1.006 123 D CA 1.385 55.359 54.000 -0.043 0.000 0.888 123 D CB -0.292 40.488 40.800 -0.033 0.000 0.912 123 D HN 0.473 nan 8.370 nan 0.000 0.452 124 K N 0.377 120.788 120.400 0.019 0.000 1.973 124 K HA -0.098 4.157 4.320 -0.108 0.000 0.212 124 K C 2.219 178.876 176.600 0.094 0.000 1.047 124 K CA 0.983 57.300 56.287 0.049 0.000 0.937 124 K CB -0.381 32.140 32.500 0.035 0.000 0.721 124 K HN 0.196 nan 8.250 nan 0.000 0.440 125 I N 1.020 121.642 120.570 0.087 0.000 2.335 125 I HA -0.250 3.855 4.170 -0.108 0.000 0.251 125 I C 1.748 177.990 176.117 0.208 0.000 1.129 125 I CA 1.145 62.534 61.300 0.149 0.000 1.402 125 I CB 0.034 38.111 38.000 0.128 0.000 1.069 125 I HN 0.202 nan 8.210 nan 0.000 0.424 126 R N -0.429 120.107 120.500 0.060 0.000 2.293 126 R HA -0.155 4.120 4.340 -0.108 0.000 0.219 126 R C 0.702 177.085 176.300 0.139 0.000 1.091 126 R CA 0.621 56.604 56.100 -0.196 0.000 1.004 126 R CB -0.576 29.405 30.300 -0.532 0.000 0.865 126 R HN 0.348 nan 8.270 nan 0.000 0.469 127 H N -1.605 117.529 119.070 0.107 0.000 2.452 127 H HA 0.266 4.757 4.556 -0.108 0.000 0.240 127 H C -0.221 175.186 175.328 0.131 0.000 1.498 127 H CA -0.649 55.487 56.048 0.147 0.000 1.142 127 H CB -0.072 29.753 29.762 0.105 0.000 1.599 127 H HN 0.089 nan 8.280 nan 0.000 0.527 128 C N -1.141 118.213 119.300 0.090 0.000 4.100 128 C HA 0.315 4.710 4.460 -0.108 0.000 0.393 128 C C 2.180 177.215 174.990 0.074 0.000 1.619 128 C CA 0.427 59.505 59.018 0.100 0.000 1.976 128 C CB 0.014 27.868 27.740 0.190 0.000 2.992 128 C HN 0.943 nan 8.230 nan 0.000 0.694 129 G N 1.795 110.624 108.800 0.048 0.000 4.293 129 G HA2 -0.369 3.527 3.960 -0.108 0.000 0.222 129 G HA3 -0.369 3.527 3.960 -0.108 0.000 0.222 129 G C 0.215 175.174 174.900 0.099 0.000 1.452 129 G CA 1.136 46.224 45.100 -0.021 0.000 1.312 129 G HN 0.619 nan 8.290 nan 0.000 0.709 130 I N 1.665 122.325 120.570 0.149 0.000 2.465 130 I HA 0.728 4.833 4.170 -0.108 0.000 0.291 130 I C 0.047 176.310 176.117 0.242 0.000 1.014 130 I CA -1.050 60.384 61.300 0.225 0.000 1.093 130 I CB 1.394 39.470 38.000 0.126 0.000 1.267 130 I HN 0.684 nan 8.210 nan 0.000 0.431 131 M N 5.126 124.894 119.600 0.281 0.000 2.644 131 M HA 0.532 4.948 4.480 -0.108 0.000 0.273 131 M C -1.967 174.427 176.300 0.156 0.000 1.253 131 M CA -0.894 54.523 55.300 0.195 0.000 0.852 131 M CB 1.844 34.561 32.600 0.194 0.000 1.708 131 M HN 0.202 nan 8.290 nan 0.000 0.471 132 D N 2.773 123.240 120.400 0.112 0.000 2.317 132 D HA 0.480 5.056 4.640 -0.108 0.000 0.252 132 D C 0.027 176.370 176.300 0.072 0.000 1.174 132 D CA 0.050 54.114 54.000 0.107 0.000 0.866 132 D CB 1.705 42.560 40.800 0.092 0.000 1.127 132 D HN 0.589 nan 8.370 nan 0.000 0.467 133 V N 0.092 120.057 119.914 0.086 0.000 3.302 133 V HA 0.651 4.706 4.120 -0.108 0.000 0.304 133 V C -0.002 176.166 176.094 0.123 0.000 1.209 133 V CA -0.839 61.485 62.300 0.040 0.000 1.032 133 V CB 1.769 33.572 31.823 -0.033 0.000 1.219 133 V HN 0.337 nan 8.190 nan 0.000 0.469 134 E N -0.143 120.139 120.200 0.137 0.000 2.314 134 E HA 0.690 4.976 4.350 -0.108 0.000 0.272 134 E C -1.770 175.160 176.600 0.551 0.000 0.884 134 E CA -0.448 56.132 56.400 0.300 0.000 0.753 134 E CB 2.681 32.442 29.700 0.102 0.000 1.213 134 E HN 0.690 nan 8.360 nan 0.000 0.432 135 F N 0.173 120.347 119.950 0.372 0.000 2.745 135 F HA 0.714 5.176 4.527 -0.109 0.000 0.316 135 F C -1.796 173.987 175.800 -0.028 0.000 1.155 135 F CA -1.128 57.011 58.000 0.232 0.000 0.937 135 F CB 1.198 40.202 39.000 0.006 0.000 1.361 135 F HN 0.429 nan 8.300 nan 0.000 0.472 136 R N 1.279 121.515 120.500 -0.439 0.000 2.633 136 R HA 0.460 4.735 4.340 -0.108 0.000 0.255 136 R C -1.624 174.471 176.300 -0.340 0.000 1.106 136 R CA -1.014 54.694 56.100 -0.653 0.000 0.959 136 R CB 1.685 31.429 30.300 -0.925 0.000 1.259 136 R HN 1.054 nan 8.270 nan 0.000 0.453 137 R N 1.450 121.687 120.500 -0.437 0.000 2.801 137 R HA 0.469 4.744 4.340 -0.108 0.000 0.273 137 R C -0.325 175.810 176.300 -0.276 0.000 1.080 137 R CA 0.067 55.765 56.100 -0.670 0.000 1.197 137 R CB 0.969 30.807 30.300 -0.770 0.000 1.109 137 R HN 0.607 nan 8.270 nan 0.000 0.535 138 V N -1.050 118.745 119.914 -0.198 0.000 3.178 138 V HA 0.506 4.561 4.120 -0.108 0.000 0.302 138 V C -0.747 175.159 176.094 -0.313 0.000 1.262 138 V CA -1.263 60.906 62.300 -0.218 0.000 1.030 138 V CB 1.794 33.472 31.823 -0.241 0.000 1.074 138 V HN 0.857 nan 8.190 nan 0.000 0.438 139 R N 0.322 120.464 120.500 -0.596 0.000 2.774 139 R HA 0.540 4.816 4.340 -0.108 0.000 0.269 139 R C -0.636 175.481 176.300 -0.304 0.000 1.068 139 R CA 0.001 55.789 56.100 -0.520 0.000 1.180 139 R CB 0.598 30.571 30.300 -0.545 0.000 1.077 139 R HN 0.871 nan 8.270 nan 0.000 0.513 140 c N 1.259 119.720 118.600 -0.230 0.000 2.355 140 c HA 0.403 4.908 4.570 -0.108 0.000 0.332 140 c C 0.156 174.098 174.090 -0.247 0.000 1.255 140 c CA -0.767 55.397 56.329 -0.275 0.000 1.792 140 c CB 0.769 43.146 42.510 -0.222 0.000 2.300 140 c HN 0.641 nan 8.230 nan 0.000 0.515 141 K N 2.659 122.865 120.400 -0.324 0.000 2.345 141 K HA 0.551 4.806 4.320 -0.108 0.000 0.255 141 K C -1.853 174.554 176.600 -0.322 0.000 0.934 141 K CA -0.198 55.957 56.287 -0.220 0.000 0.801 141 K CB 1.145 33.555 32.500 -0.150 0.000 1.137 141 K HN 0.751 nan 8.250 nan 0.000 0.424 142 Y N 1.852 122.121 120.300 -0.051 0.000 2.650 142 Y HA 0.399 4.883 4.550 -0.111 0.000 0.331 142 Y C -1.763 174.088 175.900 -0.082 0.000 1.082 142 Y CA -2.040 56.009 58.100 -0.084 0.000 1.171 142 Y CB 0.888 39.266 38.460 -0.137 0.000 1.326 142 Y HN 0.609 nan 8.280 nan 0.000 0.513 143 P HA 0.123 nan 4.420 nan 0.000 0.269 143 P C -1.117 176.206 177.300 0.037 0.000 1.211 143 P CA -0.093 63.023 63.100 0.027 0.000 0.781 143 P CB 0.360 32.056 31.700 -0.007 0.000 0.877 144 A N 1.712 124.552 122.820 0.032 0.000 2.445 144 A HA 0.464 4.719 4.320 -0.108 0.000 0.242 144 A C 1.535 179.145 177.584 0.043 0.000 1.075 144 A CA 0.554 52.619 52.037 0.047 0.000 0.777 144 A CB -0.933 18.095 19.000 0.047 0.000 1.013 144 A HN 0.871 nan 8.150 nan 0.000 0.493 145 G N 0.131 108.969 108.800 0.062 0.000 2.304 145 G HA2 -0.281 3.615 3.960 -0.108 0.000 0.252 145 G HA3 -0.281 3.615 3.960 -0.108 0.000 0.252 145 G C 0.555 175.478 174.900 0.039 0.000 1.014 145 G CA 0.785 45.919 45.100 0.057 0.000 0.619 145 G HN 1.348 nan 8.290 nan 0.000 0.525 146 Q N 2.196 122.005 119.800 0.016 0.000 2.301 146 Q HA 0.439 4.714 4.340 -0.108 0.000 0.262 146 Q C 0.740 176.727 176.000 -0.021 0.000 1.168 146 Q CA 0.189 55.980 55.803 -0.020 0.000 0.908 146 Q CB 0.319 29.007 28.738 -0.083 0.000 1.348 146 Q HN 0.420 nan 8.270 nan 0.000 0.441 147 K N 3.471 123.878 120.400 0.012 0.000 2.399 147 K HA 0.393 4.648 4.320 -0.108 0.000 0.247 147 K C 0.150 176.750 176.600 0.000 0.000 1.036 147 K CA -0.820 55.475 56.287 0.013 0.000 0.977 147 K CB 0.360 32.891 32.500 0.051 0.000 1.272 147 K HN 0.616 nan 8.250 nan 0.000 0.501 148 I N 1.400 121.956 120.570 -0.023 0.000 2.496 148 I HA 0.032 4.137 4.170 -0.108 0.000 0.285 148 I C -0.207 175.774 176.117 -0.226 0.000 1.080 148 I CA -0.511 60.705 61.300 -0.141 0.000 1.404 148 I CB 0.789 38.676 38.000 -0.188 0.000 1.403 148 I HN -0.032 nan 8.210 nan 0.000 0.539 149 V N 7.247 126.949 119.914 -0.353 0.000 2.459 149 V HA 0.378 4.433 4.120 -0.108 0.000 0.295 149 V C -0.476 175.358 176.094 -0.433 0.000 1.029 149 V CA -0.579 61.552 62.300 -0.282 0.000 0.874 149 V CB 1.439 33.129 31.823 -0.221 0.000 0.985 149 V HN 0.334 nan 8.190 nan 0.000 0.438 150 F N 3.563 123.523 119.950 0.017 0.000 2.427 150 F HA 0.513 4.976 4.527 -0.106 0.000 0.346 150 F C 0.210 176.084 175.800 0.123 0.000 1.120 150 F CA -0.444 57.585 58.000 0.049 0.000 1.033 150 F CB 0.975 40.002 39.000 0.045 0.000 1.126 150 F HN 0.492 nan 8.300 nan 0.000 0.462 151 H N 4.718 123.873 119.070 0.142 0.000 2.505 151 H HA 0.427 4.918 4.556 -0.109 0.000 0.338 151 H C -0.821 174.573 175.328 0.109 0.000 1.057 151 H CA -0.936 55.174 56.048 0.102 0.000 1.202 151 H CB 1.217 30.985 29.762 0.010 0.000 1.466 151 H HN 0.388 nan 8.280 nan 0.000 0.499 152 I N 4.193 124.989 120.570 0.377 0.000 2.441 152 I HA 0.087 4.192 4.170 -0.108 0.000 0.287 152 I C 0.838 177.228 176.117 0.455 0.000 1.049 152 I CA -0.383 61.111 61.300 0.323 0.000 1.381 152 I CB 0.741 38.922 38.000 0.302 0.000 1.409 152 I HN 0.510 nan 8.210 nan 0.000 0.523 153 E N 5.176 125.535 120.200 0.266 0.000 2.280 153 E HA 0.200 4.486 4.350 -0.108 0.000 0.261 153 E C -0.015 176.750 176.600 0.275 0.000 1.088 153 E CA -0.885 55.653 56.400 0.229 0.000 0.915 153 E CB 0.900 30.670 29.700 0.117 0.000 1.141 153 E HN 0.287 nan 8.360 nan 0.000 0.433 154 K N 0.732 121.286 120.400 0.257 0.000 2.419 154 K HA 0.185 4.440 4.320 -0.108 0.000 0.282 154 K C 0.355 177.148 176.600 0.323 0.000 1.056 154 K CA -0.142 56.297 56.287 0.253 0.000 1.035 154 K CB -0.219 32.395 32.500 0.190 0.000 0.921 154 K HN 0.466 nan 8.250 nan 0.000 0.472 155 G N 1.822 110.827 108.800 0.342 0.000 2.508 155 G HA2 0.420 4.315 3.960 -0.108 0.000 0.278 155 G HA3 0.420 4.315 3.960 -0.108 0.000 0.278 155 G C 0.317 175.250 174.900 0.055 0.000 1.389 155 G CA -0.007 45.340 45.100 0.412 0.000 1.050 155 G HN 0.999 nan 8.290 nan 0.000 0.522 156 C N -2.964 116.216 119.300 -0.200 0.000 4.089 156 C HA 0.454 4.849 4.460 -0.108 0.000 0.209 156 C C 0.163 175.032 174.990 -0.203 0.000 4.523 156 C CA -0.799 58.065 59.018 -0.256 0.000 1.474 156 C CB -0.397 27.097 27.740 -0.410 0.000 4.587 156 C HN 0.558 nan 8.230 nan 0.000 0.460 157 N N 3.116 121.661 118.700 -0.258 0.000 2.219 157 N HA 0.262 4.938 4.740 -0.108 0.000 0.263 157 N C -2.736 172.756 175.510 -0.030 0.000 1.269 157 N CA 0.150 53.129 53.050 -0.117 0.000 0.831 157 N CB -0.221 38.206 38.487 -0.100 0.000 1.059 157 N HN 0.468 nan 8.380 nan 0.000 0.475 158 P HA -0.224 nan 4.420 nan 0.000 0.228 158 P C -0.965 176.421 177.300 0.143 0.000 1.031 158 P CA 0.677 63.817 63.100 0.067 0.000 0.917 158 P CB -0.314 31.416 31.700 0.049 0.000 0.847 159 N N 1.857 120.691 118.700 0.222 0.000 2.467 159 N HA -0.240 4.435 4.740 -0.108 0.000 0.294 159 N C 0.126 175.858 175.510 0.369 0.000 1.361 159 N CA 1.075 54.343 53.050 0.364 0.000 0.665 159 N CB -1.101 37.588 38.487 0.337 0.000 0.939 159 N HN 0.686 nan 8.380 nan 0.000 0.520 160 Y N -0.405 119.982 120.300 0.144 0.000 2.527 160 Y HA 0.462 4.948 4.550 -0.106 0.000 0.247 160 Y C 1.470 177.401 175.900 0.050 0.000 1.138 160 Y CA -0.727 57.423 58.100 0.084 0.000 1.228 160 Y CB 0.269 38.775 38.460 0.077 0.000 1.252 160 Y HN 0.358 nan 8.280 nan 0.000 0.531 161 L N 1.522 122.742 121.223 -0.005 0.000 6.828 161 L HA -0.328 3.947 4.340 -0.108 0.000 0.053 161 L C 0.005 176.570 176.870 -0.510 0.000 1.638 161 L CA 1.846 56.519 54.840 -0.280 0.000 1.687 161 L CB -1.261 40.557 42.059 -0.401 0.000 2.704 161 L HN 0.890 nan 8.230 nan 0.000 1.061 162 A N -1.568 121.030 122.820 -0.369 0.000 2.300 162 A HA 0.368 4.624 4.320 -0.108 0.000 0.649 162 A C -1.026 176.479 177.584 -0.131 0.000 0.140 162 A CA -0.149 51.729 52.037 -0.264 0.000 0.128 162 A CB -1.232 17.573 19.000 -0.324 0.000 3.750 162 A HN 0.888 nan 8.150 nan 0.000 0.528 163 V N 3.272 123.154 119.914 -0.054 0.000 2.513 163 V HA 0.778 4.833 4.120 -0.108 0.000 0.299 163 V C 0.279 176.416 176.094 0.072 0.000 1.035 163 V CA -0.453 61.865 62.300 0.030 0.000 0.889 163 V CB 1.680 33.538 31.823 0.057 0.000 0.988 163 V HN 1.483 nan 8.190 nan 0.000 0.440 164 L N 6.118 127.376 121.223 0.058 0.000 2.322 164 L HA 0.831 5.106 4.340 -0.108 0.000 0.279 164 L C -0.453 176.414 176.870 -0.006 0.000 1.036 164 L CA -0.097 54.734 54.840 -0.015 0.000 0.807 164 L CB 1.899 43.889 42.059 -0.116 0.000 1.226 164 L HN 0.549 nan 8.230 nan 0.000 0.433 165 V N 1.796 121.667 119.914 -0.071 0.000 2.444 165 V HA 0.671 4.726 4.120 -0.108 0.000 0.294 165 V C -0.493 175.472 176.094 -0.215 0.000 1.022 165 V CA -0.766 61.398 62.300 -0.227 0.000 0.850 165 V CB 0.981 32.660 31.823 -0.241 0.000 0.992 165 V HN 0.825 nan 8.190 nan 0.000 0.426 166 K N 2.752 122.949 120.400 -0.339 0.000 2.352 166 K HA 0.686 4.941 4.320 -0.108 0.000 0.240 166 K C -0.965 175.433 176.600 -0.336 0.000 1.017 166 K CA -1.192 54.900 56.287 -0.325 0.000 0.851 166 K CB 1.894 34.029 32.500 -0.608 0.000 1.261 166 K HN 0.740 nan 8.250 nan 0.000 0.451 167 Y N -1.072 119.125 120.300 -0.172 0.000 3.091 167 Y HA -0.189 4.294 4.550 -0.111 0.000 0.189 167 Y C -0.583 175.117 175.900 -0.334 0.000 1.520 167 Y CA -0.765 56.962 58.100 -0.622 0.000 1.121 167 Y CB -1.729 36.287 38.460 -0.740 0.000 1.411 167 Y HN 0.136 nan 8.280 nan 0.000 0.459 168 V N 1.131 121.128 119.914 0.138 0.000 2.311 168 V HA 0.652 4.707 4.120 -0.108 0.000 0.275 168 V C 0.685 176.937 176.094 0.263 0.000 1.022 168 V CA -0.235 62.146 62.300 0.136 0.000 0.830 168 V CB 1.266 33.093 31.823 0.006 0.000 1.012 168 V HN 0.517 nan 8.190 nan 0.000 0.452 169 A N 3.257 126.242 122.820 0.276 0.000 2.366 169 A HA 0.590 4.845 4.320 -0.108 0.000 0.249 169 A C 0.789 178.408 177.584 0.059 0.000 1.084 169 A CA 0.839 53.011 52.037 0.225 0.000 0.794 169 A CB 0.353 19.449 19.000 0.161 0.000 1.034 169 A HN 1.072 nan 8.150 nan 0.000 0.491 170 D N -0.830 119.559 120.400 -0.018 0.000 4.783 170 D HA -0.198 4.377 4.640 -0.108 0.000 0.147 170 D C 0.740 177.000 176.300 -0.066 0.000 0.672 170 D CA 1.897 55.854 54.000 -0.073 0.000 1.358 170 D CB -1.423 39.383 40.800 0.010 0.000 0.855 170 D HN 0.483 nan 8.370 nan 0.000 0.544 171 D N 0.452 120.800 120.400 -0.086 0.000 2.178 171 D HA 0.105 4.680 4.640 -0.108 0.000 0.202 171 D C 1.951 178.225 176.300 -0.043 0.000 0.974 171 D CA 2.914 56.895 54.000 -0.033 0.000 0.841 171 D CB -0.480 40.221 40.800 -0.165 0.000 0.953 171 D HN 0.715 nan 8.370 nan 0.000 0.478 172 G N 1.246 109.992 108.800 -0.090 0.000 2.708 172 G HA2 -0.302 3.593 3.960 -0.108 0.000 0.229 172 G HA3 -0.302 3.593 3.960 -0.108 0.000 0.229 172 G C 0.076 174.984 174.900 0.013 0.000 1.236 172 G CA 0.696 45.814 45.100 0.030 0.000 0.749 172 G HN 0.504 nan 8.290 nan 0.000 0.515 173 D N 1.405 121.787 120.400 -0.029 0.000 2.181 173 D HA 0.642 5.218 4.640 -0.108 0.000 0.248 173 D C 0.384 176.631 176.300 -0.088 0.000 1.020 173 D CA -0.941 53.047 54.000 -0.019 0.000 0.891 173 D CB 1.157 41.965 40.800 0.014 0.000 1.187 173 D HN 0.255 nan 8.370 nan 0.000 0.443 174 I N 0.926 121.472 120.570 -0.040 0.000 2.676 174 I HA 0.218 4.324 4.170 -0.108 0.000 0.309 174 I C 1.074 177.215 176.117 0.041 0.000 0.990 174 I CA -0.934 60.322 61.300 -0.073 0.000 1.168 174 I CB 1.787 39.707 38.000 -0.133 0.000 1.343 174 I HN 0.602 nan 8.210 nan 0.000 0.482 175 V N 1.916 121.822 119.914 -0.012 0.000 3.440 175 V HA 0.485 4.541 4.120 -0.108 0.000 0.301 175 V C -0.493 175.661 176.094 0.100 0.000 1.555 175 V CA -0.318 62.057 62.300 0.125 0.000 1.095 175 V CB 0.851 32.708 31.823 0.056 0.000 0.936 175 V HN 0.535 nan 8.190 nan 0.000 0.452 176 L N 0.321 121.341 121.223 -0.339 0.000 3.206 176 L HA 0.697 4.972 4.340 -0.108 0.000 0.260 176 L C -1.491 174.909 176.870 -0.784 0.000 0.959 176 L CA -0.299 54.238 54.840 -0.505 0.000 1.061 176 L CB 1.963 43.947 42.059 -0.125 0.000 1.760 176 L HN 0.333 nan 8.230 nan 0.000 0.495 177 M N 3.610 122.660 119.600 -0.917 0.000 2.644 177 M HA 0.813 5.228 4.480 -0.108 0.000 0.304 177 M C -1.580 174.599 176.300 -0.201 0.000 1.215 177 M CA -0.152 54.800 55.300 -0.579 0.000 0.871 177 M CB 2.345 34.499 32.600 -0.744 0.000 1.740 177 M HN 0.771 nan 8.290 nan 0.000 0.464 178 E N 2.317 122.461 120.200 -0.094 0.000 2.416 178 E HA 0.568 4.853 4.350 -0.108 0.000 0.280 178 E C -1.706 175.009 176.600 0.193 0.000 1.055 178 E CA -0.815 55.624 56.400 0.065 0.000 0.825 178 E CB 1.800 31.561 29.700 0.102 0.000 1.312 178 E HN 0.676 nan 8.360 nan 0.000 0.452 179 I N -0.436 120.295 120.570 0.268 0.000 3.580 179 I HA 0.464 4.569 4.170 -0.108 0.000 0.296 179 I C -1.250 174.990 176.117 0.205 0.000 1.146 179 I CA -1.238 60.236 61.300 0.291 0.000 1.051 179 I CB 2.130 40.201 38.000 0.120 0.000 1.364 179 I HN 0.733 nan 8.210 nan 0.000 0.482 180 Q N 0.833 120.657 119.800 0.040 0.000 2.857 180 Q HA 0.217 4.492 4.340 -0.108 0.000 0.214 180 Q C -2.148 173.777 176.000 -0.125 0.000 0.912 180 Q CA -0.812 54.880 55.803 -0.185 0.000 1.183 180 Q CB 0.733 29.059 28.738 -0.687 0.000 1.689 180 Q HN 0.614 nan 8.270 nan 0.000 0.565 181 D N 2.285 122.636 120.400 -0.082 0.000 2.447 181 D HA 0.191 4.766 4.640 -0.108 0.000 0.265 181 D C -0.570 175.574 176.300 -0.260 0.000 1.250 181 D CA -0.687 53.159 54.000 -0.256 0.000 1.046 181 D CB 0.965 41.596 40.800 -0.282 0.000 1.095 181 D HN 0.533 nan 8.370 nan 0.000 0.555 182 K N 0.395 120.616 120.400 -0.299 0.000 2.250 182 K HA 0.217 4.472 4.320 -0.108 0.000 0.277 182 K C -0.475 176.030 176.600 -0.158 0.000 1.091 182 K CA 0.136 56.296 56.287 -0.212 0.000 1.046 182 K CB -0.595 31.786 32.500 -0.198 0.000 0.982 182 K HN 0.301 nan 8.250 nan 0.000 0.429 183 L N 1.769 122.903 121.223 -0.148 0.000 0.950 183 L HA -0.225 4.051 4.340 -0.108 0.000 0.413 183 L C -0.349 176.454 176.870 -0.112 0.000 1.003 183 L CA -0.260 54.510 54.840 -0.117 0.000 1.192 183 L CB -0.799 41.206 42.059 -0.089 0.000 1.082 183 L HN 0.872 nan 8.230 nan 0.000 0.611 184 S N -0.799 114.836 115.700 -0.109 0.000 3.624 184 S HA -0.017 4.388 4.470 -0.108 0.000 0.282 184 S C 0.283 174.800 174.600 -0.139 0.000 1.228 184 S CA 0.694 58.836 58.200 -0.096 0.000 0.782 184 S CB -0.792 62.368 63.200 -0.067 0.000 0.953 184 S HN 1.577 nan 8.310 nan 0.000 0.637 185 A N 1.624 124.327 122.820 -0.195 0.000 2.492 185 A HA 0.522 4.777 4.320 -0.108 0.000 0.236 185 A C 1.114 178.543 177.584 -0.259 0.000 1.078 185 A CA 1.002 52.847 52.037 -0.319 0.000 0.773 185 A CB 0.139 18.920 19.000 -0.365 0.000 1.023 185 A HN 1.108 nan 8.150 nan 0.000 0.504 186 E N -1.816 118.169 120.200 -0.358 0.000 1.379 186 E HA -0.096 4.189 4.350 -0.108 0.000 0.192 186 E C -0.925 175.688 176.600 0.021 0.000 0.755 186 E CA -0.131 56.190 56.400 -0.132 0.000 1.015 186 E CB -1.762 27.911 29.700 -0.045 0.000 4.096 186 E HN 0.877 nan 8.360 nan 0.000 0.558 187 W N 2.537 123.840 121.300 0.004 0.000 3.314 187 W HA -0.204 4.395 4.660 -0.100 0.000 0.442 187 W C 0.116 176.640 176.519 0.009 0.000 1.825 187 W CA 0.921 58.267 57.345 0.003 0.000 0.506 187 W CB -0.619 28.838 29.460 -0.004 0.000 2.865 187 W HN 0.226 nan 8.180 nan 0.000 0.508 188 K N 4.679 125.201 120.400 0.204 0.000 2.234 188 K HA 0.422 4.677 4.320 -0.108 0.000 0.282 188 K C -1.599 175.090 176.600 0.148 0.000 1.039 188 K CA -1.534 54.837 56.287 0.141 0.000 0.928 188 K CB 1.072 33.627 32.500 0.092 0.000 1.039 188 K HN -0.162 nan 8.250 nan 0.000 0.470 189 P HA -0.033 nan 4.420 nan 0.000 0.287 189 P C -0.582 176.797 177.300 0.132 0.000 1.282 189 P CA 0.224 63.397 63.100 0.121 0.000 0.804 189 P CB 0.397 32.167 31.700 0.118 0.000 1.323 190 M N -2.173 117.545 119.600 0.197 0.000 2.534 190 M HA 0.266 4.681 4.480 -0.108 0.000 0.280 190 M C -0.800 175.688 176.300 0.313 0.000 1.217 190 M CA -0.631 54.817 55.300 0.247 0.000 0.893 190 M CB 2.279 35.060 32.600 0.303 0.000 1.730 190 M HN 0.114 nan 8.290 nan 0.000 0.483 191 K N 1.548 122.039 120.400 0.152 0.000 2.249 191 K HA 0.378 4.633 4.320 -0.108 0.000 0.280 191 K C -0.351 176.106 176.600 -0.237 0.000 1.033 191 K CA -0.667 55.619 56.287 -0.000 0.000 0.946 191 K CB 1.206 33.693 32.500 -0.022 0.000 1.005 191 K HN 0.443 nan 8.250 nan 0.000 0.469 192 L N 4.087 124.982 121.223 -0.548 0.000 2.387 192 L HA 0.012 4.287 4.340 -0.108 0.000 0.267 192 L C 1.398 177.950 176.870 -0.531 0.000 1.197 192 L CA 0.412 54.587 54.840 -1.108 0.000 1.070 192 L CB -0.418 40.969 42.059 -1.120 0.000 1.349 192 L HN 0.770 nan 8.230 nan 0.000 0.422 193 S N 4.064 119.541 115.700 -0.371 0.000 2.377 193 S HA -0.168 4.237 4.470 -0.108 0.000 0.224 193 S C 0.357 175.009 174.600 0.086 0.000 1.042 193 S CA 1.385 59.546 58.200 -0.066 0.000 1.086 193 S CB -0.498 62.723 63.200 0.036 0.000 0.995 193 S HN 0.883 nan 8.310 nan 0.000 0.428 194 W N -1.737 119.411 121.300 -0.254 0.000 3.700 194 W HA 0.508 5.105 4.660 -0.105 0.000 0.279 194 W C 0.313 176.751 176.519 -0.135 0.000 1.270 194 W CA -0.475 56.768 57.345 -0.169 0.000 1.216 194 W CB 0.130 29.538 29.460 -0.085 0.000 1.292 194 W HN 0.965 nan 8.180 nan 0.000 0.557 195 G N 1.552 110.268 108.800 -0.139 0.000 2.634 195 G HA2 -0.060 3.835 3.960 -0.108 0.000 0.318 195 G HA3 -0.060 3.835 3.960 -0.108 0.000 0.318 195 G C 0.797 175.563 174.900 -0.223 0.000 1.207 195 G CA 1.927 46.934 45.100 -0.154 0.000 0.987 195 G HN 2.165 nan 8.290 nan 0.000 0.547 196 A N -0.374 122.297 122.820 -0.248 0.000 2.500 196 A HA 0.640 4.895 4.320 -0.108 0.000 0.267 196 A C 0.605 178.149 177.584 -0.067 0.000 1.290 196 A CA 0.090 52.110 52.037 -0.029 0.000 0.928 196 A CB 0.082 19.074 19.000 -0.013 0.000 1.066 196 A HN 0.580 nan 8.150 nan 0.000 0.516 197 I N 0.201 120.493 120.570 -0.463 0.000 2.315 197 I HA 0.292 4.397 4.170 -0.108 0.000 0.291 197 I C -1.045 174.801 176.117 -0.452 0.000 1.006 197 I CA -0.501 60.514 61.300 -0.475 0.000 1.265 197 I CB 0.362 37.779 38.000 -0.972 0.000 1.387 197 I HN 0.323 nan 8.210 nan 0.000 0.475 198 W N 5.829 127.005 121.300 -0.207 0.000 2.632 198 W HA 0.607 5.203 4.660 -0.106 0.000 0.328 198 W C 0.272 176.694 176.519 -0.161 0.000 1.044 198 W CA -0.627 56.634 57.345 -0.141 0.000 1.225 198 W CB 1.316 30.717 29.460 -0.098 0.000 1.396 198 W HN 0.363 nan 8.180 nan 0.000 0.499 199 R N 2.512 122.998 120.500 -0.024 0.000 2.664 199 R HA 0.732 5.007 4.340 -0.108 0.000 0.286 199 R C -0.885 175.383 176.300 -0.053 0.000 0.967 199 R CA -0.834 55.200 56.100 -0.110 0.000 0.933 199 R CB 1.194 31.413 30.300 -0.135 0.000 1.146 199 R HN 0.396 nan 8.270 nan 0.000 0.468 200 M N 3.926 123.456 119.600 -0.116 0.000 1.987 200 M HA 0.324 4.740 4.480 -0.108 0.000 0.298 200 M C -0.900 175.386 176.300 -0.023 0.000 0.892 200 M CA -0.388 54.876 55.300 -0.060 0.000 0.885 200 M CB 0.917 33.449 32.600 -0.114 0.000 1.469 200 M HN 0.694 nan 8.290 nan 0.000 0.389 201 D N 0.613 121.032 120.400 0.031 0.000 2.156 201 D HA -0.150 4.426 4.640 -0.108 0.000 0.190 201 D C 0.496 176.860 176.300 0.107 0.000 0.998 201 D CA 1.797 55.853 54.000 0.094 0.000 0.842 201 D CB -0.292 40.558 40.800 0.084 0.000 0.974 201 D HN 0.608 nan 8.370 nan 0.000 0.447 202 T N -1.636 112.965 114.554 0.078 0.000 2.913 202 T HA 0.495 4.780 4.350 -0.108 0.000 0.297 202 T C 0.271 175.020 174.700 0.081 0.000 1.029 202 T CA 0.040 62.189 62.100 0.082 0.000 1.104 202 T CB 1.048 69.957 68.868 0.068 0.000 0.964 202 T HN 0.162 nan 8.240 nan 0.000 0.532 203 A N 4.068 126.951 122.820 0.105 0.000 2.653 203 A HA 0.228 4.483 4.320 -0.108 0.000 0.231 203 A C 1.755 179.432 177.584 0.156 0.000 1.146 203 A CA 0.075 52.187 52.037 0.125 0.000 1.024 203 A CB 0.047 19.134 19.000 0.145 0.000 1.202 203 A HN 0.744 nan 8.150 nan 0.000 0.543 204 K N 0.750 121.224 120.400 0.122 0.000 2.001 204 K HA 0.073 4.329 4.320 -0.108 0.000 0.208 204 K C 1.726 178.391 176.600 0.108 0.000 1.048 204 K CA 1.724 58.076 56.287 0.108 0.000 0.932 204 K CB -1.006 31.541 32.500 0.079 0.000 0.715 204 K HN 0.463 nan 8.250 nan 0.000 0.437 205 A N 2.504 125.382 122.820 0.096 0.000 1.840 205 A HA 0.097 4.352 4.320 -0.108 0.000 0.214 205 A C 1.535 179.188 177.584 0.115 0.000 1.198 205 A CA 0.442 52.528 52.037 0.081 0.000 0.608 205 A CB -0.821 18.214 19.000 0.059 0.000 0.839 205 A HN 0.311 nan 8.150 nan 0.000 0.443 206 L N 1.548 122.873 121.223 0.170 0.000 2.865 206 L HA -0.039 4.236 4.340 -0.108 0.000 0.283 206 L C -0.533 176.605 176.870 0.447 0.000 1.101 206 L CA 0.378 55.410 54.840 0.321 0.000 1.061 206 L CB -0.565 41.715 42.059 0.367 0.000 1.437 206 L HN 0.234 nan 8.230 nan 0.000 0.460 207 K N 2.590 123.062 120.400 0.121 0.000 2.477 207 K HA 0.826 5.082 4.320 -0.108 0.000 0.255 207 K C -0.054 176.294 176.600 -0.420 0.000 0.952 207 K CA -0.432 55.855 56.287 0.001 0.000 0.826 207 K CB 2.205 34.738 32.500 0.055 0.000 1.331 207 K HN 0.540 nan 8.250 nan 0.000 0.437 208 G N 1.724 110.245 108.800 -0.465 0.000 2.675 208 G HA2 -0.114 3.781 3.960 -0.108 0.000 0.686 208 G HA3 -0.114 3.781 3.960 -0.108 0.000 0.686 208 G C -2.968 171.450 174.900 -0.804 0.000 1.215 208 G CA -1.320 43.498 45.100 -0.469 0.000 0.777 208 G HN 0.318 nan 8.290 nan 0.000 0.638 209 P HA 0.209 nan 4.420 nan 0.000 0.255 209 P C -0.027 177.047 177.300 -0.376 0.000 1.161 209 P CA 0.632 63.569 63.100 -0.272 0.000 0.768 209 P CB -0.160 31.456 31.700 -0.139 0.000 0.746 210 F N 1.111 120.983 119.950 -0.130 0.000 2.379 210 F HA 0.360 4.822 4.527 -0.109 0.000 0.332 210 F C 1.164 176.879 175.800 -0.141 0.000 1.096 210 F CA -0.205 57.710 58.000 -0.141 0.000 1.105 210 F CB 0.658 39.555 39.000 -0.172 0.000 1.189 210 F HN 0.103 nan 8.300 nan 0.000 0.515 211 S N 2.861 118.627 115.700 0.110 0.000 2.525 211 S HA 0.746 5.151 4.470 -0.108 0.000 0.290 211 S C -0.510 174.250 174.600 0.266 0.000 1.152 211 S CA -0.647 57.645 58.200 0.154 0.000 1.072 211 S CB 1.106 64.438 63.200 0.219 0.000 1.027 211 S HN 0.381 nan 8.310 nan 0.000 0.500 212 I N 2.083 122.713 120.570 0.101 0.000 2.545 212 I HA 0.508 4.613 4.170 -0.108 0.000 0.292 212 I C -0.142 175.927 176.117 -0.080 0.000 1.040 212 I CA -0.644 60.659 61.300 0.005 0.000 1.068 212 I CB 2.013 39.868 38.000 -0.241 0.000 1.251 212 I HN 0.414 nan 8.210 nan 0.000 0.424 213 R N 6.565 126.934 120.500 -0.218 0.000 2.393 213 R HA 0.701 4.976 4.340 -0.108 0.000 0.315 213 R C -1.700 174.456 176.300 -0.240 0.000 0.952 213 R CA -0.526 55.345 56.100 -0.382 0.000 0.842 213 R CB 1.214 30.989 30.300 -0.875 0.000 1.163 213 R HN 0.608 nan 8.270 nan 0.000 0.450 214 L N 2.772 123.919 121.223 -0.127 0.000 2.331 214 L HA 0.552 4.827 4.340 -0.108 0.000 0.275 214 L C -0.257 176.606 176.870 -0.011 0.000 1.022 214 L CA -0.828 53.962 54.840 -0.083 0.000 0.812 214 L CB 2.283 44.379 42.059 0.062 0.000 1.257 214 L HN 0.609 nan 8.230 nan 0.000 0.435 215 T N 0.563 115.075 114.554 -0.070 0.000 2.864 215 T HA 0.280 4.565 4.350 -0.108 0.000 0.299 215 T C 0.041 174.709 174.700 -0.053 0.000 1.011 215 T CA -0.665 61.426 62.100 -0.015 0.000 0.975 215 T CB 1.372 70.199 68.868 -0.069 0.000 0.962 215 T HN 0.766 nan 8.240 nan 0.000 0.448 216 S N 2.209 117.875 115.700 -0.058 0.000 2.598 216 S HA 0.111 4.516 4.470 -0.108 0.000 0.256 216 S C 1.349 175.885 174.600 -0.108 0.000 1.350 216 S CA -0.542 57.517 58.200 -0.235 0.000 0.984 216 S CB 0.655 63.607 63.200 -0.413 0.000 0.930 216 S HN 0.789 nan 8.310 nan 0.000 0.577 217 E N 0.252 120.389 120.200 -0.106 0.000 2.204 217 E HA -0.127 4.158 4.350 -0.108 0.000 0.195 217 E C 1.784 178.357 176.600 -0.045 0.000 0.990 217 E CA 1.149 57.514 56.400 -0.058 0.000 0.821 217 E CB -0.239 29.427 29.700 -0.057 0.000 0.750 217 E HN 0.681 nan 8.360 nan 0.000 0.477 218 S N -1.446 114.229 115.700 -0.042 0.000 2.428 218 S HA 0.025 4.431 4.470 -0.108 0.000 0.230 218 S C 1.361 175.965 174.600 0.007 0.000 1.014 218 S CA 0.880 59.072 58.200 -0.013 0.000 0.957 218 S CB 0.463 63.675 63.200 0.020 0.000 0.784 218 S HN 0.603 nan 8.310 nan 0.000 0.499 219 G N 0.721 109.530 108.800 0.016 0.000 2.380 219 G HA2 -0.167 3.728 3.960 -0.108 0.000 0.197 219 G HA3 -0.167 3.728 3.960 -0.108 0.000 0.197 219 G C -0.062 174.872 174.900 0.056 0.000 1.001 219 G CA -0.540 44.573 45.100 0.022 0.000 0.668 219 G HN 0.390 nan 8.290 nan 0.000 0.483 220 K N 1.049 121.516 120.400 0.113 0.000 2.494 220 K HA 0.391 4.646 4.320 -0.108 0.000 0.273 220 K C 0.150 176.893 176.600 0.239 0.000 0.970 220 K CA 0.693 57.098 56.287 0.197 0.000 0.963 220 K CB 0.351 33.056 32.500 0.343 0.000 0.913 220 K HN 0.346 nan 8.250 nan 0.000 0.502 221 K N 0.255 120.716 120.400 0.101 0.000 2.480 221 K HA 0.557 4.812 4.320 -0.108 0.000 0.258 221 K C -1.092 175.401 176.600 -0.178 0.000 0.990 221 K CA -0.960 55.328 56.287 0.001 0.000 0.857 221 K CB 2.127 34.573 32.500 -0.089 0.000 1.384 221 K HN 0.419 nan 8.250 nan 0.000 0.446 222 V N -2.112 117.675 119.914 -0.212 0.000 3.188 222 V HA 0.678 4.733 4.120 -0.108 0.000 0.305 222 V C -1.168 174.812 176.094 -0.189 0.000 1.232 222 V CA -1.020 61.126 62.300 -0.256 0.000 1.043 222 V CB 1.874 33.459 31.823 -0.396 0.000 1.068 222 V HN 0.718 nan 8.190 nan 0.000 0.439 223 I N 1.325 121.819 120.570 -0.128 0.000 2.534 223 I HA 0.766 4.872 4.170 -0.108 0.000 0.288 223 I C -0.109 176.010 176.117 0.003 0.000 1.077 223 I CA -0.802 60.448 61.300 -0.083 0.000 1.051 223 I CB 2.061 40.028 38.000 -0.055 0.000 1.234 223 I HN 0.986 nan 8.210 nan 0.000 0.425 224 A N 6.394 129.226 122.820 0.021 0.000 2.273 224 A HA 0.412 4.667 4.320 -0.108 0.000 0.315 224 A C 0.839 178.425 177.584 0.003 0.000 1.256 224 A CA -0.532 51.515 52.037 0.016 0.000 0.851 224 A CB 1.187 20.178 19.000 -0.015 0.000 1.172 224 A HN 0.751 nan 8.150 nan 0.000 0.508 225 K N 2.006 122.420 120.400 0.024 0.000 1.963 225 K HA -0.168 4.087 4.320 -0.108 0.000 0.216 225 K C 1.111 177.698 176.600 -0.023 0.000 1.045 225 K CA 2.437 58.739 56.287 0.024 0.000 0.954 225 K CB -0.205 32.306 32.500 0.018 0.000 0.732 225 K HN 0.907 nan 8.250 nan 0.000 0.442 226 D N 0.155 120.532 120.400 -0.038 0.000 2.188 226 D HA -0.143 4.432 4.640 -0.108 0.000 0.239 226 D C 1.507 177.727 176.300 -0.134 0.000 1.059 226 D CA 2.081 56.044 54.000 -0.062 0.000 0.931 226 D CB -1.096 39.686 40.800 -0.030 0.000 1.011 226 D HN 0.208 nan 8.370 nan 0.000 0.424 227 V N -1.621 118.223 119.914 -0.117 0.000 1.910 227 V HA -0.265 3.790 4.120 -0.108 0.000 0.081 227 V C 0.402 176.182 176.094 -0.523 0.000 0.454 227 V CA 1.587 63.775 62.300 -0.187 0.000 1.406 227 V CB -2.668 28.988 31.823 -0.278 0.000 1.664 227 V HN 0.509 nan 8.190 nan 0.000 0.866 228 I N -1.146 119.169 120.570 -0.424 0.000 2.628 228 I HA 0.277 4.383 4.170 -0.108 0.000 0.271 228 I C -1.516 174.553 176.117 -0.080 0.000 1.237 228 I CA -1.497 59.523 61.300 -0.467 0.000 1.036 228 I CB 1.915 39.734 38.000 -0.302 0.000 1.285 228 I HN -0.043 nan 8.210 nan 0.000 0.500 229 P HA -0.122 nan 4.420 nan 0.000 0.205 229 P C 0.947 178.351 177.300 0.174 0.000 1.193 229 P CA 2.597 65.749 63.100 0.088 0.000 0.929 229 P CB 0.526 32.313 31.700 0.146 0.000 0.772 230 A N -3.635 119.379 122.820 0.324 0.000 2.510 230 A HA -0.062 4.193 4.320 -0.108 0.000 0.189 230 A C 0.749 178.465 177.584 0.220 0.000 2.148 230 A CA 0.184 52.461 52.037 0.399 0.000 1.512 230 A CB -1.691 17.409 19.000 0.166 0.000 1.217 230 A HN 0.338 nan 8.150 nan 0.000 0.371 231 N N 1.761 120.544 118.700 0.138 0.000 2.466 231 N HA 0.021 4.696 4.740 -0.108 0.000 0.211 231 N C 0.342 175.900 175.510 0.081 0.000 1.256 231 N CA 0.253 53.320 53.050 0.028 0.000 0.840 231 N CB -0.702 37.819 38.487 0.056 0.000 1.079 231 N HN 0.819 nan 8.380 nan 0.000 0.466 232 W N 1.710 123.096 121.300 0.143 0.000 2.216 232 W HA 0.288 4.885 4.660 -0.106 0.000 0.326 232 W C -0.285 176.331 176.519 0.162 0.000 1.319 232 W CA -0.970 56.501 57.345 0.210 0.000 1.213 232 W CB 0.026 29.551 29.460 0.108 0.000 1.171 232 W HN 0.006 nan 8.180 nan 0.000 0.557 233 R N 3.222 123.928 120.500 0.343 0.000 2.621 233 R HA 0.561 4.836 4.340 -0.108 0.000 0.292 233 R C -2.899 173.603 176.300 0.336 0.000 0.969 233 R CA -2.275 53.907 56.100 0.137 0.000 0.887 233 R CB 1.286 31.609 30.300 0.038 0.000 1.180 233 R HN 0.082 nan 8.270 nan 0.000 0.450 234 P HA -0.173 nan 4.420 nan 0.000 0.266 234 P C -0.065 177.369 177.300 0.224 0.000 1.180 234 P CA 0.817 64.126 63.100 0.349 0.000 0.765 234 P CB 0.315 32.193 31.700 0.296 0.000 0.806 235 D N -0.093 120.443 120.400 0.226 0.000 2.265 235 D HA -0.196 4.379 4.640 -0.108 0.000 0.165 235 D C 0.082 176.255 176.300 -0.211 0.000 1.190 235 D CA 1.438 55.507 54.000 0.115 0.000 1.121 235 D CB -1.216 39.663 40.800 0.132 0.000 1.158 235 D HN 0.521 nan 8.370 nan 0.000 0.481 236 A N 0.800 123.573 122.820 -0.080 0.000 2.531 236 A HA 0.415 4.670 4.320 -0.108 0.000 0.236 236 A C 0.457 177.763 177.584 -0.462 0.000 1.062 236 A CA 0.534 52.439 52.037 -0.220 0.000 0.760 236 A CB 0.774 19.741 19.000 -0.054 0.000 0.995 236 A HN 0.240 nan 8.150 nan 0.000 0.501 237 V N 2.990 122.550 119.914 -0.590 0.000 2.459 237 V HA 0.454 4.509 4.120 -0.108 0.000 0.295 237 V C -1.023 174.709 176.094 -0.604 0.000 1.029 237 V CA -0.300 61.710 62.300 -0.483 0.000 0.874 237 V CB 0.939 32.594 31.823 -0.281 0.000 0.985 237 V HN 0.735 nan 8.190 nan 0.000 0.438 238 Y N 1.539 121.871 120.300 0.054 0.000 2.376 238 Y HA 0.609 5.094 4.550 -0.109 0.000 0.340 238 Y C 0.447 176.440 175.900 0.155 0.000 0.965 238 Y CA -0.660 57.499 58.100 0.099 0.000 1.078 238 Y CB 2.205 40.722 38.460 0.095 0.000 1.193 238 Y HN 0.575 nan 8.280 nan 0.000 0.452 239 T N 2.055 116.758 114.554 0.248 0.000 2.797 239 T HA 0.595 4.881 4.350 -0.108 0.000 0.279 239 T C -0.127 174.708 174.700 0.224 0.000 0.991 239 T CA -0.589 61.632 62.100 0.202 0.000 0.979 239 T CB 0.415 69.354 68.868 0.120 0.000 0.943 239 T HN 0.762 nan 8.240 nan 0.000 0.444 240 S N 3.402 119.250 115.700 0.246 0.000 2.758 240 S HA 0.556 4.961 4.470 -0.108 0.000 0.292 240 S C -0.269 174.415 174.600 0.140 0.000 1.131 240 S CA -0.910 57.424 58.200 0.223 0.000 0.997 240 S CB 0.687 64.100 63.200 0.356 0.000 1.111 240 S HN 0.853 nan 8.310 nan 0.000 0.552 241 N N -0.496 118.273 118.700 0.115 0.000 2.918 241 N HA 0.576 5.251 4.740 -0.108 0.000 0.270 241 N C -1.351 174.207 175.510 0.080 0.000 1.536 241 N CA -0.607 52.496 53.050 0.087 0.000 0.877 241 N CB 1.075 39.605 38.487 0.071 0.000 1.190 241 N HN 0.436 nan 8.380 nan 0.000 0.492 242 V N 0.110 120.070 119.914 0.078 0.000 3.036 242 V HA 0.583 4.638 4.120 -0.108 0.000 0.288 242 V C -1.498 174.597 176.094 0.001 0.000 1.407 242 V CA -0.534 61.791 62.300 0.041 0.000 0.983 242 V CB 2.357 34.200 31.823 0.033 0.000 1.128 242 V HN 0.660 nan 8.190 nan 0.000 0.439 243 Q N 2.510 122.270 119.800 -0.067 0.000 2.738 243 Q HA 0.611 4.886 4.340 -0.108 0.000 0.301 243 Q C -2.355 173.471 176.000 -0.291 0.000 0.901 243 Q CA -0.487 55.229 55.803 -0.146 0.000 0.756 243 Q CB 1.666 30.276 28.738 -0.215 0.000 1.463 243 Q HN 0.477 nan 8.270 nan 0.000 0.432 244 F N 1.946 121.761 119.950 -0.225 0.000 2.404 244 F HA 0.538 4.984 4.527 -0.134 0.000 0.354 244 F C -0.488 175.138 175.800 -0.292 0.000 1.122 244 F CA -0.134 57.781 58.000 -0.141 0.000 1.080 244 F CB 0.797 39.761 39.000 -0.061 0.000 1.131 244 F HN 0.438 nan 8.300 nan 0.000 0.471 245 Y N 0.000 120.376 120.300 0.127 0.000 2.660 245 Y HA 0.000 4.470 4.550 -0.133 0.000 0.201 245 Y CA 0.000 58.143 58.100 0.071 0.000 1.940 245 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758