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 2hae_1_C DATA FIRST_RESID 2 DATA SEQUENCE DALELHRFLK GKIRTALPVE KVDRETLSLL YTPGVADVAR ACAEDPEKTY DATA SEQUENCE VYTSRWNTVA VVSDGSAVLG LGNIGPYGAL PVMEGKAFLF KAFADIDAFP DATA SEQUENCE ICLSESEEEK IISIVKSLEP SFGGINLEDI GAPKCFRILQ RLSEEMNIPV DATA SEQUENCE FHDDQQGTAV VVSAAFLNAL KLTEKKIEEV KVVVNGIGAA GYNIVKFLLD DATA SEQUENCE LGVKNVVAVD RKGILNENDP ETCLNEYXXE IARITNPERL SGDLETALEG DATA SEQUENCE ADFFIGVSRG NILKPEWIKK MSRKPVIFAL ANPVPEIDPE LAREAGAFIV DATA SEQUENCE ATGRSDHPNQ VNNLLAFPGI MKGAVEKRSK ITKNMLLSAV EAIARSCEPE DATA SEQUENCE PERIIPEAFD MKVHLNVYTA VKGSA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.323 176.300 0.038 0.000 2.045 2 D CA 0.000 54.005 54.000 0.009 0.000 0.868 2 D CB 0.000 40.804 40.800 0.006 0.000 0.688 3 A N 2.681 125.532 122.820 0.053 0.000 1.884 3 A HA -0.165 4.154 4.320 -0.000 0.000 0.219 3 A C 2.018 179.712 177.584 0.184 0.000 1.197 3 A CA 1.793 53.900 52.037 0.116 0.000 0.637 3 A CB -0.759 18.273 19.000 0.054 0.000 0.827 3 A HN 0.610 nan 8.150 nan 0.000 0.450 4 L N -1.026 120.242 121.223 0.074 0.000 2.072 4 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 4 L C 2.624 179.556 176.870 0.104 0.000 1.079 4 L CA 1.568 56.446 54.840 0.063 0.000 0.752 4 L CB -0.525 41.542 42.059 0.013 0.000 0.906 4 L HN 0.464 nan 8.230 nan 0.000 0.436 5 E N -0.033 120.213 120.200 0.075 0.000 2.058 5 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 5 E C 2.279 178.943 176.600 0.106 0.000 0.997 5 E CA 1.153 57.595 56.400 0.070 0.000 0.801 5 E CB -0.143 29.572 29.700 0.025 0.000 0.746 5 E HN 0.332 nan 8.360 nan 0.000 0.450 6 L N 0.443 121.721 121.223 0.091 0.000 1.970 6 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 6 L C 2.410 179.345 176.870 0.108 0.000 1.071 6 L CA 2.027 56.911 54.840 0.073 0.000 0.751 6 L CB -1.354 40.707 42.059 0.003 0.000 0.889 6 L HN 0.270 nan 8.230 nan 0.000 0.432 7 H N -0.860 118.239 119.070 0.049 0.000 2.422 7 H HA -0.144 4.411 4.556 -0.000 0.000 0.298 7 H C 2.447 177.808 175.328 0.056 0.000 1.098 7 H CA 1.560 57.632 56.048 0.039 0.000 1.315 7 H CB -0.102 29.666 29.762 0.011 0.000 1.382 7 H HN 0.165 nan 8.280 nan 0.000 0.523 8 R N -0.355 120.258 120.500 0.189 0.000 2.062 8 R HA -0.137 4.202 4.340 -0.000 0.000 0.231 8 R C 2.067 178.447 176.300 0.132 0.000 1.136 8 R CA 1.383 57.562 56.100 0.132 0.000 0.948 8 R CB -0.447 29.922 30.300 0.114 0.000 0.845 8 R HN 0.358 nan 8.270 nan 0.000 0.430 9 F N 1.548 121.507 119.950 0.014 0.000 2.065 9 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 9 F C 1.964 177.761 175.800 -0.005 0.000 1.112 9 F CA 1.670 59.671 58.000 0.001 0.000 1.212 9 F CB -0.310 38.686 39.000 -0.006 0.000 0.975 9 F HN -0.004 nan 8.300 nan 0.000 0.476 10 L N 0.099 121.357 121.223 0.059 0.000 2.079 10 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 10 L C 0.866 177.676 176.870 -0.101 0.000 1.081 10 L CA 1.172 55.971 54.840 -0.070 0.000 0.752 10 L CB -0.631 41.428 42.059 0.001 0.000 0.896 10 L HN 0.114 nan 8.230 nan 0.000 0.433 11 K N 0.850 121.227 120.400 -0.039 0.000 3.372 11 K HA -0.131 4.189 4.320 -0.000 0.000 0.272 11 K C 0.127 176.722 176.600 -0.008 0.000 1.037 11 K CA 0.873 57.147 56.287 -0.023 0.000 0.777 11 K CB -1.934 30.532 32.500 -0.058 0.000 1.347 11 K HN 0.671 nan 8.250 nan 0.000 0.460 12 G N -0.374 108.434 108.800 0.015 0.000 2.539 12 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 12 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 12 G C -0.212 174.693 174.900 0.007 0.000 1.258 12 G CA -0.268 44.844 45.100 0.021 0.000 0.846 12 G HN 0.114 nan 8.290 nan 0.000 0.647 13 K N -0.434 119.981 120.400 0.025 0.000 2.506 13 K HA 0.443 4.762 4.320 -0.000 0.000 0.204 13 K C 0.302 176.972 176.600 0.117 0.000 1.045 13 K CA 0.047 56.363 56.287 0.049 0.000 1.074 13 K CB 0.658 33.165 32.500 0.012 0.000 0.842 13 K HN 0.443 nan 8.250 nan 0.000 0.514 14 I N 1.502 122.112 120.570 0.066 0.000 2.533 14 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 14 I C -0.643 175.512 176.117 0.064 0.000 1.056 14 I CA -0.807 60.531 61.300 0.063 0.000 1.057 14 I CB 1.790 39.788 38.000 -0.004 0.000 1.240 14 I HN -0.034 nan 8.210 nan 0.000 0.423 15 R N 2.874 123.421 120.500 0.078 0.000 2.817 15 R HA 0.732 5.072 4.340 -0.000 0.000 0.268 15 R C -1.163 175.186 176.300 0.080 0.000 1.027 15 R CA -0.936 55.205 56.100 0.069 0.000 0.928 15 R CB 2.409 32.737 30.300 0.046 0.000 1.228 15 R HN 0.603 nan 8.270 nan 0.000 0.469 16 T N -1.804 112.788 114.554 0.063 0.000 2.908 16 T HA 0.827 5.176 4.350 -0.000 0.000 0.290 16 T C -0.731 173.984 174.700 0.025 0.000 1.034 16 T CA -0.987 61.142 62.100 0.049 0.000 1.010 16 T CB 2.123 71.016 68.868 0.043 0.000 1.068 16 T HN 0.671 nan 8.240 nan 0.000 0.481 17 A N 2.211 125.040 122.820 0.015 0.000 2.374 17 A HA 0.727 5.047 4.320 -0.000 0.000 0.305 17 A C -0.523 177.064 177.584 0.006 0.000 1.053 17 A CA -0.964 51.079 52.037 0.010 0.000 0.726 17 A CB 0.809 19.816 19.000 0.012 0.000 1.229 17 A HN 0.883 nan 8.150 nan 0.000 0.431 18 L N 3.428 124.653 121.223 0.004 0.000 2.436 18 L HA 0.351 4.691 4.340 -0.000 0.000 0.265 18 L C -0.713 176.164 176.870 0.012 0.000 1.168 18 L CA -1.342 53.500 54.840 0.004 0.000 0.815 18 L CB 0.623 42.681 42.059 -0.000 0.000 1.109 18 L HN 0.678 nan 8.230 nan 0.000 0.462 19 P HA 0.012 nan 4.420 nan 0.000 0.219 19 P C 0.279 177.591 177.300 0.021 0.000 1.154 19 P CA 0.623 63.738 63.100 0.026 0.000 0.826 19 P CB 0.445 32.166 31.700 0.036 0.000 0.795 20 V N 0.801 120.725 119.914 0.017 0.000 2.716 20 V HA 0.135 4.255 4.120 -0.000 0.000 0.304 20 V C 1.753 177.852 176.094 0.009 0.000 1.053 20 V CA -0.251 62.057 62.300 0.014 0.000 0.984 20 V CB 1.769 33.600 31.823 0.014 0.000 1.021 20 V HN -0.006 nan 8.190 nan 0.000 0.467 21 E N 2.738 122.943 120.200 0.008 0.000 2.016 21 E HA 0.041 4.391 4.350 -0.000 0.000 0.200 21 E C 1.017 177.619 176.600 0.003 0.000 0.949 21 E CA 0.332 56.735 56.400 0.005 0.000 0.879 21 E CB 0.040 29.743 29.700 0.006 0.000 0.846 21 E HN 0.592 nan 8.360 nan 0.000 0.507 22 K N 0.002 120.404 120.400 0.004 0.000 2.219 22 K HA 0.202 4.522 4.320 -0.000 0.000 0.258 22 K C -1.343 175.258 176.600 0.003 0.000 1.008 22 K CA -0.259 56.029 56.287 0.002 0.000 0.928 22 K CB 0.943 33.445 32.500 0.003 0.000 0.983 22 K HN 0.079 nan 8.250 nan 0.000 0.484 23 V N 4.503 124.418 119.914 0.001 0.000 2.443 23 V HA 0.213 4.332 4.120 -0.000 0.000 0.293 23 V C -0.548 175.548 176.094 0.004 0.000 1.021 23 V CA -0.866 61.435 62.300 0.002 0.000 0.848 23 V CB 1.344 33.165 31.823 -0.003 0.000 0.998 23 V HN 0.977 nan 8.190 nan 0.000 0.424 24 D N 3.502 123.906 120.400 0.007 0.000 2.450 24 D HA 0.339 4.979 4.640 -0.000 0.000 0.238 24 D C 0.922 177.229 176.300 0.011 0.000 1.020 24 D CA -0.976 53.028 54.000 0.008 0.000 1.010 24 D CB 2.330 43.134 40.800 0.007 0.000 1.342 24 D HN 0.161 nan 8.370 nan 0.000 0.530 25 R N 0.479 120.985 120.500 0.011 0.000 2.196 25 R HA -0.306 4.034 4.340 -0.000 0.000 0.259 25 R C 2.081 178.391 176.300 0.016 0.000 1.154 25 R CA 2.692 58.800 56.100 0.014 0.000 0.976 25 R CB -0.380 29.926 30.300 0.010 0.000 0.888 25 R HN 0.731 nan 8.270 nan 0.000 0.453 26 E N -1.081 119.126 120.200 0.012 0.000 2.012 26 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 26 E C 1.538 178.148 176.600 0.017 0.000 1.007 26 E CA 2.219 58.627 56.400 0.012 0.000 0.816 26 E CB -0.334 29.372 29.700 0.009 0.000 0.762 26 E HN 0.376 nan 8.360 nan 0.000 0.451 27 T N 1.843 116.407 114.554 0.018 0.000 2.685 27 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 27 T C 1.782 176.502 174.700 0.034 0.000 1.034 27 T CA 1.671 63.784 62.100 0.022 0.000 1.149 27 T CB -0.292 68.587 68.868 0.018 0.000 0.860 27 T HN 0.219 nan 8.240 nan 0.000 0.449 28 L N 1.064 122.311 121.223 0.040 0.000 2.622 28 L HA 0.086 4.426 4.340 -0.000 0.000 0.233 28 L C 2.014 178.933 176.870 0.082 0.000 1.156 28 L CA 0.371 55.254 54.840 0.070 0.000 0.866 28 L CB -0.370 41.727 42.059 0.064 0.000 0.980 28 L HN 0.224 nan 8.230 nan 0.000 0.448 29 S N -0.678 115.049 115.700 0.045 0.000 2.502 29 S HA 0.189 4.659 4.470 -0.000 0.000 0.215 29 S C 1.691 176.297 174.600 0.010 0.000 1.009 29 S CA 0.108 58.321 58.200 0.023 0.000 0.908 29 S CB 0.408 63.614 63.200 0.010 0.000 0.801 29 S HN 0.303 nan 8.310 nan 0.000 0.505 30 L N 0.253 121.488 121.223 0.021 0.000 2.445 30 L HA 0.318 4.658 4.340 -0.000 0.000 0.207 30 L C 1.636 178.520 176.870 0.024 0.000 1.053 30 L CA 0.499 55.345 54.840 0.010 0.000 0.841 30 L CB -0.219 41.847 42.059 0.012 0.000 1.074 30 L HN 0.191 nan 8.230 nan 0.000 0.479 31 L N -1.429 119.826 121.223 0.054 0.000 2.492 31 L HA 0.037 4.377 4.340 -0.000 0.000 0.223 31 L C 0.271 177.242 176.870 0.169 0.000 1.132 31 L CA 0.486 55.375 54.840 0.081 0.000 0.850 31 L CB 0.025 42.124 42.059 0.066 0.000 0.966 31 L HN 0.194 nan 8.230 nan 0.000 0.454 32 Y N -0.388 119.899 120.300 -0.022 0.000 2.728 32 Y HA 0.212 4.762 4.550 -0.001 0.000 0.330 32 Y C 0.248 176.133 175.900 -0.026 0.000 1.234 32 Y CA -1.756 56.329 58.100 -0.025 0.000 1.070 32 Y CB 0.896 39.343 38.460 -0.021 0.000 1.300 32 Y HN -0.014 nan 8.280 nan 0.000 0.467 33 T N 2.177 116.356 114.554 -0.626 0.000 2.872 33 T HA 0.016 4.366 4.350 -0.000 0.000 0.292 33 T C -1.901 172.719 174.700 -0.133 0.000 1.036 33 T CA -0.266 61.609 62.100 -0.375 0.000 1.136 33 T CB 0.538 69.155 68.868 -0.417 0.000 1.052 33 T HN 0.558 nan 8.240 nan 0.000 0.512 34 P HA 0.144 nan 4.420 nan 0.000 0.239 34 P C 1.722 178.957 177.300 -0.108 0.000 1.188 34 P CA 0.704 63.737 63.100 -0.113 0.000 0.794 34 P CB -0.300 31.356 31.700 -0.073 0.000 0.937 35 G N 0.993 109.743 108.800 -0.084 0.000 2.422 35 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 35 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 35 G C 1.596 176.438 174.900 -0.097 0.000 1.146 35 G CA 0.525 45.580 45.100 -0.075 0.000 0.769 35 G HN 0.262 nan 8.290 nan 0.000 0.547 36 V N 1.242 121.089 119.914 -0.110 0.000 2.867 36 V HA 0.070 4.189 4.120 -0.000 0.000 0.260 36 V C 2.988 179.002 176.094 -0.133 0.000 1.099 36 V CA 1.873 64.107 62.300 -0.110 0.000 1.122 36 V CB -0.475 31.288 31.823 -0.100 0.000 0.708 36 V HN 0.433 nan 8.190 nan 0.000 0.490 37 A N -0.147 122.585 122.820 -0.146 0.000 1.972 37 A HA -0.199 4.120 4.320 -0.000 0.000 0.219 37 A C 1.901 179.421 177.584 -0.107 0.000 1.169 37 A CA 1.878 53.839 52.037 -0.128 0.000 0.635 37 A CB -0.434 18.494 19.000 -0.121 0.000 0.810 37 A HN 0.675 nan 8.150 nan 0.000 0.446 38 D N -0.136 120.195 120.400 -0.114 0.000 2.213 38 D HA -0.039 4.600 4.640 -0.000 0.000 0.205 38 D C 1.913 178.121 176.300 -0.154 0.000 0.961 38 D CA 1.287 55.217 54.000 -0.116 0.000 0.853 38 D CB -0.347 40.385 40.800 -0.113 0.000 0.967 38 D HN 0.316 nan 8.370 nan 0.000 0.496 39 V N 1.580 121.378 119.914 -0.193 0.000 2.667 39 V HA -0.108 4.012 4.120 -0.000 0.000 0.252 39 V C 2.628 178.642 176.094 -0.133 0.000 1.065 39 V CA 1.312 63.455 62.300 -0.261 0.000 1.083 39 V CB -0.828 30.829 31.823 -0.276 0.000 0.692 39 V HN 0.130 nan 8.190 nan 0.000 0.468 40 A N 1.193 123.955 122.820 -0.098 0.000 1.877 40 A HA -0.208 4.111 4.320 -0.000 0.000 0.216 40 A C 2.440 179.996 177.584 -0.047 0.000 1.186 40 A CA 1.883 53.883 52.037 -0.061 0.000 0.620 40 A CB -0.437 18.524 19.000 -0.065 0.000 0.822 40 A HN 0.536 nan 8.150 nan 0.000 0.443 41 R N -0.195 120.271 120.500 -0.056 0.000 2.081 41 R HA -0.032 4.307 4.340 -0.000 0.000 0.235 41 R C 2.421 178.708 176.300 -0.022 0.000 1.131 41 R CA 1.231 57.309 56.100 -0.037 0.000 0.960 41 R CB -0.577 29.697 30.300 -0.043 0.000 0.856 41 R HN 0.477 nan 8.270 nan 0.000 0.436 42 A N 0.717 123.514 122.820 -0.038 0.000 1.902 42 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 42 A C 2.202 179.829 177.584 0.072 0.000 1.181 42 A CA 1.484 53.525 52.037 0.006 0.000 0.623 42 A CB -0.650 18.307 19.000 -0.071 0.000 0.818 42 A HN 0.476 nan 8.150 nan 0.000 0.443 43 C N -1.558 117.776 119.300 0.058 0.000 2.533 43 C HA 0.390 4.850 4.460 -0.000 0.000 0.272 43 C C 3.141 178.153 174.990 0.037 0.000 1.371 43 C CA 0.056 59.119 59.018 0.076 0.000 1.758 43 C CB -0.917 26.866 27.740 0.072 0.000 1.972 43 C HN 0.701 nan 8.230 nan 0.000 0.522 44 A N 1.621 124.452 122.820 0.017 0.000 1.929 44 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 44 A C 2.031 179.625 177.584 0.016 0.000 1.176 44 A CA 2.041 54.082 52.037 0.008 0.000 0.628 44 A CB -0.420 18.577 19.000 -0.005 0.000 0.816 44 A HN 0.638 nan 8.150 nan 0.000 0.444 45 E N 0.277 120.489 120.200 0.021 0.000 2.112 45 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 45 E C -0.066 176.555 176.600 0.036 0.000 0.979 45 E CA 1.355 57.770 56.400 0.025 0.000 0.814 45 E CB -0.061 29.653 29.700 0.023 0.000 0.762 45 E HN 0.365 nan 8.360 nan 0.000 0.460 46 D N -0.692 119.738 120.400 0.051 0.000 2.358 46 D HA 0.279 4.918 4.640 -0.000 0.000 0.253 46 D C -2.199 174.143 176.300 0.070 0.000 1.288 46 D CA -2.432 51.604 54.000 0.060 0.000 0.950 46 D CB 1.596 42.436 40.800 0.067 0.000 1.197 46 D HN -0.192 nan 8.370 nan 0.000 0.550 47 P HA -0.184 nan 4.420 nan 0.000 0.218 47 P C 0.732 178.073 177.300 0.068 0.000 1.150 47 P CA 0.992 64.120 63.100 0.046 0.000 0.841 47 P CB 0.353 32.076 31.700 0.039 0.000 0.784 48 E N -0.862 119.408 120.200 0.117 0.000 2.338 48 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 48 E C 1.736 178.446 176.600 0.184 0.000 1.007 48 E CA 0.768 57.295 56.400 0.212 0.000 0.849 48 E CB -0.474 29.335 29.700 0.181 0.000 0.774 48 E HN 0.120 nan 8.360 nan 0.000 0.506 49 K N -0.281 120.190 120.400 0.119 0.000 2.283 49 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 49 K C 2.021 178.676 176.600 0.092 0.000 1.048 49 K CA 1.470 57.814 56.287 0.096 0.000 0.948 49 K CB -0.643 32.005 32.500 0.248 0.000 0.742 49 K HN 0.382 nan 8.250 nan 0.000 0.458 50 T N -1.962 112.635 114.554 0.071 0.000 2.897 50 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 50 T C 1.754 176.443 174.700 -0.018 0.000 1.084 50 T CA 0.910 63.014 62.100 0.007 0.000 1.123 50 T CB -0.373 68.422 68.868 -0.122 0.000 0.865 50 T HN 0.079 nan 8.240 nan 0.000 0.496 51 Y N 0.497 120.836 120.300 0.065 0.000 2.516 51 Y HA 0.248 4.798 4.550 -0.000 0.000 0.291 51 Y C 2.439 178.362 175.900 0.038 0.000 1.131 51 Y CA -0.163 58.004 58.100 0.112 0.000 1.281 51 Y CB 0.011 38.516 38.460 0.075 0.000 1.013 51 Y HN 0.154 nan 8.280 nan 0.000 0.554 52 V N -2.455 117.455 119.914 -0.006 0.000 2.788 52 V HA -0.134 3.986 4.120 -0.000 0.000 0.241 52 V C 0.868 176.794 176.094 -0.280 0.000 1.083 52 V CA 1.101 63.227 62.300 -0.290 0.000 1.103 52 V CB -0.224 31.218 31.823 -0.634 0.000 0.800 52 V HN 0.218 nan 8.190 nan 0.000 0.476 53 Y N 0.779 121.134 120.300 0.091 0.000 2.449 53 Y HA 0.294 4.844 4.550 -0.000 0.000 0.254 53 Y C 1.338 177.290 175.900 0.087 0.000 1.140 53 Y CA 0.254 58.398 58.100 0.073 0.000 1.272 53 Y CB -0.185 38.299 38.460 0.040 0.000 1.114 53 Y HN 0.381 nan 8.280 nan 0.000 0.525 54 T N -4.541 110.152 114.554 0.231 0.000 2.773 54 T HA 0.335 4.685 4.350 -0.000 0.000 0.278 54 T C 0.901 175.712 174.700 0.185 0.000 1.011 54 T CA -0.461 61.727 62.100 0.146 0.000 1.014 54 T CB 1.381 70.274 68.868 0.041 0.000 1.293 54 T HN -0.146 nan 8.240 nan 0.000 0.554 55 S N -0.586 115.119 115.700 0.008 0.000 2.593 55 S HA 0.092 4.562 4.470 -0.000 0.000 0.217 55 S C 1.816 176.217 174.600 -0.332 0.000 0.966 55 S CA -0.035 58.037 58.200 -0.213 0.000 0.914 55 S CB -0.481 62.564 63.200 -0.258 0.000 0.776 55 S HN 0.739 nan 8.310 nan 0.000 0.523 56 R N 2.286 122.693 120.500 -0.155 0.000 2.198 56 R HA -0.189 4.151 4.340 -0.000 0.000 0.258 56 R C 2.074 178.364 176.300 -0.017 0.000 1.173 56 R CA 2.299 58.286 56.100 -0.188 0.000 0.991 56 R CB -0.630 29.455 30.300 -0.358 0.000 0.879 56 R HN 0.790 nan 8.270 nan 0.000 0.460 57 W N -1.396 119.995 121.300 0.153 0.000 2.465 57 W HA 0.019 4.679 4.660 -0.000 0.000 0.268 57 W C 0.554 177.174 176.519 0.169 0.000 1.242 57 W CA 0.826 58.359 57.345 0.314 0.000 1.248 57 W CB -0.507 29.102 29.460 0.248 0.000 1.118 57 W HN 0.185 nan 8.180 nan 0.000 0.587 58 N N 0.919 119.110 118.700 -0.849 0.000 2.197 58 N HA 0.021 4.761 4.740 -0.000 0.000 0.228 58 N C -0.551 174.690 175.510 -0.448 0.000 1.212 58 N CA 0.351 52.901 53.050 -0.834 0.000 0.883 58 N CB 0.330 37.723 38.487 -1.824 0.000 1.107 58 N HN 0.006 nan 8.380 nan 0.000 0.519 59 T N -1.723 112.667 114.554 -0.274 0.000 2.824 59 T HA 0.690 5.040 4.350 -0.000 0.000 0.280 59 T C -0.278 174.441 174.700 0.031 0.000 0.995 59 T CA -0.645 61.395 62.100 -0.100 0.000 1.009 59 T CB 1.886 70.719 68.868 -0.058 0.000 0.955 59 T HN -0.200 nan 8.240 nan 0.000 0.452 60 V N 1.702 121.600 119.914 -0.027 0.000 2.789 60 V HA 0.768 4.888 4.120 -0.000 0.000 0.311 60 V C -0.021 175.896 176.094 -0.295 0.000 1.073 60 V CA -1.161 61.033 62.300 -0.177 0.000 0.921 60 V CB 1.952 33.509 31.823 -0.443 0.000 1.009 60 V HN 1.292 nan 8.190 nan 0.000 0.426 61 A N 3.873 126.319 122.820 -0.624 0.000 2.274 61 A HA 0.722 5.041 4.320 -0.000 0.000 0.309 61 A C -0.519 176.817 177.584 -0.413 0.000 1.226 61 A CA -0.410 51.147 52.037 -0.800 0.000 0.853 61 A CB 1.048 19.093 19.000 -1.590 0.000 1.146 61 A HN 0.711 nan 8.150 nan 0.000 0.518 62 V N 4.847 124.608 119.914 -0.254 0.000 2.284 62 V HA 0.166 4.285 4.120 -0.000 0.000 0.260 62 V C -0.034 175.968 176.094 -0.153 0.000 1.084 62 V CA -0.202 62.008 62.300 -0.150 0.000 0.894 62 V CB 0.526 32.312 31.823 -0.062 0.000 1.119 62 V HN 0.602 nan 8.190 nan 0.000 0.484 63 V N 4.252 124.065 119.914 -0.168 0.000 2.465 63 V HA 0.653 4.773 4.120 -0.000 0.000 0.279 63 V C 0.305 176.306 176.094 -0.155 0.000 1.045 63 V CA 0.135 62.340 62.300 -0.157 0.000 0.938 63 V CB 1.467 33.193 31.823 -0.161 0.000 0.986 63 V HN 0.797 nan 8.190 nan 0.000 0.467 64 S N 1.760 117.376 115.700 -0.139 0.000 2.570 64 S HA 0.462 4.932 4.470 -0.000 0.000 0.270 64 S C -0.288 174.236 174.600 -0.127 0.000 1.149 64 S CA -0.326 57.790 58.200 -0.140 0.000 0.837 64 S CB 2.138 65.264 63.200 -0.122 0.000 1.124 64 S HN 0.923 nan 8.310 nan 0.000 0.465 65 D N 0.944 121.272 120.400 -0.121 0.000 2.469 65 D HA 0.215 4.855 4.640 -0.000 0.000 0.213 65 D C 1.165 177.405 176.300 -0.100 0.000 1.135 65 D CA 0.614 54.549 54.000 -0.109 0.000 0.834 65 D CB -0.114 40.629 40.800 -0.095 0.000 1.009 65 D HN 1.260 nan 8.370 nan 0.000 0.507 66 G N 1.301 110.043 108.800 -0.096 0.000 2.160 66 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.251 66 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.251 66 G C 1.013 175.876 174.900 -0.061 0.000 1.008 66 G CA 0.876 45.931 45.100 -0.076 0.000 0.724 66 G HN 0.625 nan 8.290 nan 0.000 0.514 67 S N -1.708 113.951 115.700 -0.068 0.000 2.522 67 S HA 0.555 5.025 4.470 -0.000 0.000 0.227 67 S C 1.319 175.887 174.600 -0.054 0.000 0.986 67 S CA 1.096 59.261 58.200 -0.059 0.000 0.929 67 S CB 0.521 63.680 63.200 -0.067 0.000 0.769 67 S HN 1.942 nan 8.310 nan 0.000 0.529 68 A N 0.896 123.683 122.820 -0.055 0.000 3.339 68 A HA 0.569 4.889 4.320 -0.000 0.000 0.219 68 A C -0.248 177.314 177.584 -0.037 0.000 0.974 68 A CA -0.518 51.492 52.037 -0.045 0.000 1.050 68 A CB 0.256 19.226 19.000 -0.051 0.000 1.271 68 A HN 0.228 nan 8.150 nan 0.000 0.565 69 V N 2.544 122.436 119.914 -0.036 0.000 2.450 69 V HA 0.124 4.244 4.120 -0.000 0.000 0.281 69 V C 1.424 177.504 176.094 -0.023 0.000 1.019 69 V CA 0.624 62.905 62.300 -0.032 0.000 1.062 69 V CB -1.021 30.783 31.823 -0.031 0.000 0.979 69 V HN 0.780 nan 8.190 nan 0.000 0.477 70 L N 4.099 125.310 121.223 -0.020 0.000 6.136 70 L HA -0.279 4.061 4.340 -0.000 0.000 0.053 70 L C 1.668 178.530 176.870 -0.013 0.000 2.071 70 L CA 1.442 56.274 54.840 -0.014 0.000 1.739 70 L CB -1.419 40.633 42.059 -0.013 0.000 2.668 70 L HN 0.753 nan 8.230 nan 0.000 0.983 71 G N -0.651 108.144 108.800 -0.009 0.000 3.523 71 G HA2 0.473 4.433 3.960 -0.000 0.000 0.270 71 G HA3 0.473 4.433 3.960 -0.000 0.000 0.270 71 G C 0.928 175.825 174.900 -0.006 0.000 1.134 71 G CA -0.064 45.033 45.100 -0.005 0.000 0.825 71 G HN 0.341 nan 8.290 nan 0.000 0.534 72 L N -0.421 120.796 121.223 -0.010 0.000 2.477 72 L HA 0.326 4.666 4.340 -0.000 0.000 0.220 72 L C 1.590 178.454 176.870 -0.010 0.000 1.106 72 L CA 0.548 55.382 54.840 -0.010 0.000 0.851 72 L CB -0.457 41.595 42.059 -0.012 0.000 0.994 72 L HN 0.370 nan 8.230 nan 0.000 0.462 73 G N 1.169 109.961 108.800 -0.013 0.000 2.512 73 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.210 73 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.210 73 G C -0.323 174.565 174.900 -0.019 0.000 1.295 73 G CA -0.112 44.980 45.100 -0.015 0.000 0.934 73 G HN 0.230 nan 8.290 nan 0.000 0.554 74 N N 1.554 120.244 118.700 -0.017 0.000 3.245 74 N HA 0.310 5.050 4.740 -0.000 0.000 0.296 74 N C 1.831 177.334 175.510 -0.011 0.000 1.254 74 N CA 0.432 53.470 53.050 -0.020 0.000 1.190 74 N CB -0.667 37.809 38.487 -0.019 0.000 1.460 74 N HN 0.824 nan 8.380 nan 0.000 0.538 75 I N -2.051 118.513 120.570 -0.011 0.000 3.111 75 I HA 0.315 4.485 4.170 -0.000 0.000 0.272 75 I C 0.901 177.025 176.117 0.013 0.000 1.268 75 I CA 0.120 61.421 61.300 0.001 0.000 1.467 75 I CB -0.546 37.453 38.000 -0.001 0.000 1.087 75 I HN 0.266 nan 8.210 nan 0.000 0.467 76 G N 1.950 110.747 108.800 -0.005 0.000 2.603 76 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 76 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 76 G C -2.410 172.456 174.900 -0.057 0.000 1.286 76 G CA -0.202 44.893 45.100 -0.008 0.000 0.871 76 G HN 0.039 nan 8.290 nan 0.000 0.568 77 P HA -0.019 nan 4.420 nan 0.000 0.222 77 P C 1.203 178.324 177.300 -0.298 0.000 1.153 77 P CA 1.391 64.336 63.100 -0.259 0.000 0.798 77 P CB 0.064 31.539 31.700 -0.374 0.000 0.796 78 Y N 0.862 121.146 120.300 -0.026 0.000 2.263 78 Y HA 0.061 4.611 4.550 -0.000 0.000 0.292 78 Y C 2.933 178.814 175.900 -0.032 0.000 1.130 78 Y CA 1.726 59.810 58.100 -0.026 0.000 1.179 78 Y CB -1.464 36.983 38.460 -0.021 0.000 0.998 78 Y HN -0.020 nan 8.280 nan 0.000 0.532 79 G N -0.851 108.007 108.800 0.096 0.000 2.464 79 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 79 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 79 G C 1.808 176.703 174.900 -0.008 0.000 1.138 79 G CA 0.725 45.846 45.100 0.036 0.000 0.793 79 G HN 0.431 nan 8.290 nan 0.000 0.539 80 A N 0.403 123.203 122.820 -0.033 0.000 2.016 80 A HA 0.216 4.536 4.320 -0.000 0.000 0.217 80 A C 2.226 179.778 177.584 -0.054 0.000 1.162 80 A CA 1.179 53.185 52.037 -0.052 0.000 0.662 80 A CB -0.295 18.660 19.000 -0.074 0.000 0.812 80 A HN 0.361 nan 8.150 nan 0.000 0.450 81 L N 1.055 122.244 121.223 -0.057 0.000 1.997 81 L HA -0.133 4.206 4.340 -0.000 0.000 0.216 81 L C -0.585 176.265 176.870 -0.033 0.000 1.074 81 L CA 2.968 57.775 54.840 -0.055 0.000 0.763 81 L CB -1.126 40.911 42.059 -0.036 0.000 0.890 81 L HN 0.258 nan 8.230 nan 0.000 0.434 82 P HA -0.089 nan 4.420 nan 0.000 0.223 82 P C 1.806 179.109 177.300 0.006 0.000 1.151 82 P CA 1.213 64.312 63.100 -0.003 0.000 0.787 82 P CB 0.049 31.723 31.700 -0.044 0.000 0.788 83 V N -0.553 119.353 119.914 -0.013 0.000 2.788 83 V HA -0.099 4.021 4.120 -0.000 0.000 0.251 83 V C 2.542 178.637 176.094 0.002 0.000 1.068 83 V CA 1.273 63.570 62.300 -0.004 0.000 1.090 83 V CB -0.972 30.839 31.823 -0.020 0.000 0.710 83 V HN 0.012 nan 8.190 nan 0.000 0.467 84 M N -0.462 119.128 119.600 -0.017 0.000 2.288 84 M HA -0.028 4.452 4.480 -0.000 0.000 0.266 84 M C 2.040 178.343 176.300 0.005 0.000 1.072 84 M CA 1.166 56.453 55.300 -0.022 0.000 1.132 84 M CB -1.015 31.548 32.600 -0.063 0.000 1.386 84 M HN 0.408 nan 8.290 nan 0.000 0.432 85 E N -0.129 120.075 120.200 0.006 0.000 2.204 85 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 85 E C 2.073 178.741 176.600 0.114 0.000 0.989 85 E CA 0.945 57.365 56.400 0.034 0.000 0.824 85 E CB -0.139 29.578 29.700 0.029 0.000 0.756 85 E HN 0.586 nan 8.360 nan 0.000 0.477 86 G N 1.968 110.828 108.800 0.101 0.000 2.414 86 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.215 86 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.215 86 G C 1.620 176.640 174.900 0.200 0.000 1.188 86 G CA 0.369 45.545 45.100 0.127 0.000 0.783 86 G HN 0.016 nan 8.290 nan 0.000 0.537 87 K N 0.950 121.430 120.400 0.133 0.000 2.063 87 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 87 K C 2.890 179.663 176.600 0.289 0.000 1.048 87 K CA 1.242 57.602 56.287 0.120 0.000 0.928 87 K CB -0.747 31.765 32.500 0.020 0.000 0.713 87 K HN 0.262 nan 8.250 nan 0.000 0.442 88 A N 0.599 123.586 122.820 0.277 0.000 1.972 88 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 88 A C 2.087 179.861 177.584 0.317 0.000 1.169 88 A CA 1.227 53.445 52.037 0.302 0.000 0.635 88 A CB -0.643 18.438 19.000 0.134 0.000 0.810 88 A HN 0.329 nan 8.150 nan 0.000 0.446 89 F N 0.664 120.703 119.950 0.149 0.000 2.084 89 F HA -0.130 4.397 4.527 -0.000 0.000 0.296 89 F C 1.910 177.811 175.800 0.169 0.000 1.111 89 F CA 1.832 59.906 58.000 0.123 0.000 1.224 89 F CB -0.333 38.720 39.000 0.089 0.000 0.991 89 F HN 0.134 nan 8.300 nan 0.000 0.471 90 L N -0.847 120.650 121.223 0.456 0.000 2.129 90 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 90 L C 2.413 179.448 176.870 0.274 0.000 1.087 90 L CA 1.263 56.348 54.840 0.408 0.000 0.757 90 L CB -0.896 41.419 42.059 0.426 0.000 0.896 90 L HN 0.159 nan 8.230 nan 0.000 0.434 91 F N 0.383 120.491 119.950 0.263 0.000 2.186 91 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 91 F C 2.596 178.409 175.800 0.022 0.000 1.090 91 F CA 1.452 59.564 58.000 0.187 0.000 1.307 91 F CB -0.255 38.828 39.000 0.138 0.000 1.019 91 F HN -0.067 nan 8.300 nan 0.000 0.489 92 K N 0.545 121.013 120.400 0.113 0.000 2.062 92 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 92 K C 2.076 178.546 176.600 -0.216 0.000 1.051 92 K CA 1.286 57.531 56.287 -0.070 0.000 0.941 92 K CB -0.591 31.822 32.500 -0.145 0.000 0.719 92 K HN 0.088 nan 8.250 nan 0.000 0.440 93 A N -0.444 122.145 122.820 -0.386 0.000 1.873 93 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 93 A C 1.687 178.895 177.584 -0.626 0.000 1.186 93 A CA 1.430 53.105 52.037 -0.603 0.000 0.616 93 A CB -0.613 17.891 19.000 -0.826 0.000 0.823 93 A HN 0.344 nan 8.150 nan 0.000 0.442 94 F N -1.922 117.884 119.950 -0.239 0.000 2.695 94 F HA 0.500 5.027 4.527 -0.000 0.000 0.303 94 F C 1.521 177.138 175.800 -0.305 0.000 1.091 94 F CA 0.600 58.383 58.000 -0.361 0.000 1.300 94 F CB 0.604 39.221 39.000 -0.639 0.000 1.071 94 F HN 0.250 nan 8.300 nan 0.000 0.578 95 A N -0.711 122.098 122.820 -0.019 0.000 2.716 95 A HA 0.225 4.545 4.320 -0.000 0.000 0.252 95 A C 0.478 178.054 177.584 -0.013 0.000 1.144 95 A CA 0.013 52.046 52.037 -0.006 0.000 0.995 95 A CB -0.360 18.708 19.000 0.112 0.000 1.252 95 A HN 0.186 nan 8.150 nan 0.000 0.593 96 D N -0.063 120.314 120.400 -0.039 0.000 2.702 96 D HA -0.172 4.468 4.640 -0.000 0.000 0.233 96 D C -0.310 175.975 176.300 -0.025 0.000 1.164 96 D CA 0.999 54.974 54.000 -0.042 0.000 0.638 96 D CB -1.268 39.510 40.800 -0.036 0.000 1.041 96 D HN 0.562 nan 8.370 nan 0.000 0.422 97 I N 0.473 121.050 120.570 0.013 0.000 2.437 97 I HA 0.193 4.362 4.170 -0.000 0.000 0.298 97 I C 0.317 176.406 176.117 -0.046 0.000 0.984 97 I CA -0.809 60.472 61.300 -0.031 0.000 1.214 97 I CB 1.322 39.328 38.000 0.009 0.000 1.365 97 I HN -0.058 nan 8.210 nan 0.000 0.469 98 D N 6.698 127.030 120.400 -0.114 0.000 2.483 98 D HA 0.281 4.921 4.640 -0.000 0.000 0.220 98 D C -0.003 176.285 176.300 -0.020 0.000 1.173 98 D CA 0.034 53.998 54.000 -0.061 0.000 0.964 98 D CB 0.965 41.700 40.800 -0.108 0.000 1.046 98 D HN 0.466 nan 8.370 nan 0.000 0.517 99 A N 2.369 125.192 122.820 0.005 0.000 2.289 99 A HA 0.432 4.752 4.320 -0.000 0.000 0.298 99 A C -0.699 176.962 177.584 0.128 0.000 1.208 99 A CA -0.504 51.520 52.037 -0.022 0.000 0.845 99 A CB 0.326 19.264 19.000 -0.103 0.000 1.125 99 A HN 0.358 nan 8.150 nan 0.000 0.517 100 F N 5.498 125.432 119.950 -0.026 0.000 2.426 100 F HA 0.509 5.036 4.527 -0.000 0.000 0.348 100 F C -2.044 173.734 175.800 -0.035 0.000 1.124 100 F CA -2.471 55.543 58.000 0.023 0.000 1.008 100 F CB 2.231 41.310 39.000 0.132 0.000 1.139 100 F HN 0.381 nan 8.300 nan 0.000 0.452 101 P HA 0.221 nan 4.420 nan 0.000 0.276 101 P C -0.716 176.482 177.300 -0.170 0.000 1.243 101 P CA 0.210 63.175 63.100 -0.225 0.000 0.768 101 P CB 1.160 32.715 31.700 -0.242 0.000 0.856 102 I N 4.278 124.789 120.570 -0.099 0.000 2.466 102 I HA 0.192 4.362 4.170 -0.000 0.000 0.279 102 I C -0.265 175.800 176.117 -0.087 0.000 1.033 102 I CA -0.649 60.621 61.300 -0.050 0.000 1.123 102 I CB 1.161 39.149 38.000 -0.021 0.000 1.237 102 I HN 0.219 nan 8.210 nan 0.000 0.460 103 C N 7.089 126.328 119.300 -0.102 0.000 2.246 103 C HA 0.475 4.935 4.460 -0.000 0.000 0.329 103 C C 0.512 175.418 174.990 -0.141 0.000 1.221 103 C CA -0.711 58.226 59.018 -0.135 0.000 1.697 103 C CB -0.411 27.227 27.740 -0.169 0.000 2.312 103 C HN 0.534 nan 8.230 nan 0.000 0.509 104 L N 3.582 124.732 121.223 -0.120 0.000 2.326 104 L HA 0.366 4.706 4.340 -0.000 0.000 0.278 104 L C 0.763 177.561 176.870 -0.121 0.000 1.092 104 L CA 0.218 54.996 54.840 -0.102 0.000 0.810 104 L CB 1.185 43.200 42.059 -0.074 0.000 1.153 104 L HN 0.764 nan 8.230 nan 0.000 0.439 105 S N 1.385 117.021 115.700 -0.107 0.000 3.158 105 S HA 0.476 4.945 4.470 -0.000 0.000 0.215 105 S C -0.416 174.156 174.600 -0.047 0.000 1.359 105 S CA -0.595 57.550 58.200 -0.092 0.000 0.974 105 S CB 0.158 63.310 63.200 -0.080 0.000 1.336 105 S HN 0.641 nan 8.310 nan 0.000 0.488 106 E N 1.125 121.296 120.200 -0.048 0.000 2.677 106 E HA 0.294 4.644 4.350 -0.000 0.000 0.330 106 E C 0.084 176.661 176.600 -0.038 0.000 0.933 106 E CA -0.188 56.192 56.400 -0.032 0.000 0.797 106 E CB 0.708 30.392 29.700 -0.026 0.000 1.326 106 E HN 0.304 nan 8.360 nan 0.000 0.404 107 S N 2.648 118.330 115.700 -0.030 0.000 2.492 107 S HA 0.173 4.643 4.470 -0.000 0.000 0.218 107 S C 0.456 175.039 174.600 -0.028 0.000 1.016 107 S CA -0.157 58.023 58.200 -0.034 0.000 0.916 107 S CB -0.108 63.075 63.200 -0.028 0.000 0.791 107 S HN 0.482 nan 8.310 nan 0.000 0.513 108 E N 2.566 122.755 120.200 -0.019 0.000 2.406 108 E HA 0.013 4.363 4.350 -0.000 0.000 0.258 108 E C 1.170 177.761 176.600 -0.015 0.000 1.043 108 E CA 0.008 56.400 56.400 -0.013 0.000 0.929 108 E CB 0.525 30.221 29.700 -0.006 0.000 0.969 108 E HN 0.644 nan 8.360 nan 0.000 0.462 109 E N 3.938 124.130 120.200 -0.013 0.000 2.086 109 E HA -0.306 4.043 4.350 -0.000 0.000 0.200 109 E C 0.935 177.531 176.600 -0.006 0.000 1.012 109 E CA 1.175 57.567 56.400 -0.013 0.000 0.812 109 E CB 0.013 29.710 29.700 -0.004 0.000 0.743 109 E HN 0.422 nan 8.360 nan 0.000 0.453 110 E N 0.860 121.061 120.200 0.001 0.000 2.268 110 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 110 E C 1.725 178.326 176.600 0.002 0.000 0.995 110 E CA 0.882 57.285 56.400 0.005 0.000 0.836 110 E CB 0.031 29.736 29.700 0.008 0.000 0.763 110 E HN 0.443 nan 8.360 nan 0.000 0.491 111 K N -0.110 120.288 120.400 -0.003 0.000 2.242 111 K HA 0.158 4.478 4.320 -0.000 0.000 0.200 111 K C 2.221 178.815 176.600 -0.010 0.000 1.050 111 K CA 0.142 56.427 56.287 -0.004 0.000 0.981 111 K CB 0.235 32.732 32.500 -0.005 0.000 0.795 111 K HN 0.043 nan 8.250 nan 0.000 0.477 112 I N 1.389 121.948 120.570 -0.018 0.000 2.226 112 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 112 I C 2.158 178.262 176.117 -0.021 0.000 1.100 112 I CA 1.392 62.675 61.300 -0.028 0.000 1.374 112 I CB -0.287 37.686 38.000 -0.045 0.000 1.057 112 I HN 0.098 nan 8.210 nan 0.000 0.413 113 I N 0.663 121.226 120.570 -0.013 0.000 2.226 113 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 113 I C 2.736 178.856 176.117 0.005 0.000 1.100 113 I CA 1.806 63.105 61.300 -0.003 0.000 1.374 113 I CB -0.507 37.496 38.000 0.005 0.000 1.057 113 I HN 0.307 nan 8.210 nan 0.000 0.413 114 S N 0.749 116.452 115.700 0.006 0.000 2.453 114 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 114 S C 1.901 176.508 174.600 0.011 0.000 1.005 114 S CA 0.654 58.860 58.200 0.010 0.000 0.949 114 S CB -0.577 62.629 63.200 0.009 0.000 0.774 114 S HN 0.423 nan 8.310 nan 0.000 0.510 115 I N 1.080 121.654 120.570 0.007 0.000 2.339 115 I HA -0.051 4.119 4.170 -0.000 0.000 0.245 115 I C 2.334 178.462 176.117 0.019 0.000 1.096 115 I CA 0.690 61.996 61.300 0.011 0.000 1.408 115 I CB -0.296 37.705 38.000 0.002 0.000 1.092 115 I HN 0.184 nan 8.210 nan 0.000 0.423 116 V N 0.960 120.880 119.914 0.009 0.000 2.407 116 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 116 V C 2.306 178.421 176.094 0.036 0.000 1.055 116 V CA 1.692 64.000 62.300 0.013 0.000 1.049 116 V CB -0.787 31.028 31.823 -0.014 0.000 0.662 116 V HN 0.368 nan 8.190 nan 0.000 0.455 117 K N 1.007 121.425 120.400 0.030 0.000 2.211 117 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 117 K C 2.182 178.808 176.600 0.044 0.000 1.047 117 K CA 1.645 57.954 56.287 0.038 0.000 0.935 117 K CB -0.251 32.267 32.500 0.030 0.000 0.728 117 K HN 0.667 nan 8.250 nan 0.000 0.452 118 S N 0.162 115.887 115.700 0.042 0.000 2.558 118 S HA 0.067 4.536 4.470 -0.000 0.000 0.217 118 S C 1.616 176.248 174.600 0.054 0.000 0.975 118 S CA 0.184 58.407 58.200 0.039 0.000 0.912 118 S CB -0.103 63.114 63.200 0.029 0.000 0.776 118 S HN 0.175 nan 8.310 nan 0.000 0.526 119 L N 0.826 122.105 121.223 0.094 0.000 2.509 119 L HA 0.220 4.560 4.340 -0.000 0.000 0.222 119 L C 2.584 179.558 176.870 0.174 0.000 1.123 119 L CA 0.457 55.397 54.840 0.167 0.000 0.856 119 L CB -0.437 41.799 42.059 0.294 0.000 0.985 119 L HN 0.367 nan 8.230 nan 0.000 0.456 120 E N 1.362 121.636 120.200 0.123 0.000 2.136 120 E HA -0.270 4.080 4.350 -0.000 0.000 0.208 120 E C -0.693 175.923 176.600 0.026 0.000 1.035 120 E CA 2.025 58.485 56.400 0.100 0.000 0.838 120 E CB -0.601 29.140 29.700 0.068 0.000 0.748 120 E HN 0.322 nan 8.360 nan 0.000 0.459 121 P HA -0.088 nan 4.420 nan 0.000 0.223 121 P C 0.749 177.935 177.300 -0.190 0.000 1.144 121 P CA 1.349 64.394 63.100 -0.091 0.000 0.783 121 P CB 0.158 31.814 31.700 -0.073 0.000 0.771 122 S N -2.398 113.134 115.700 -0.280 0.000 2.492 122 S HA 0.189 4.659 4.470 -0.000 0.000 0.218 122 S C 0.392 174.491 174.600 -0.834 0.000 1.016 122 S CA 0.333 58.159 58.200 -0.624 0.000 0.916 122 S CB -0.166 62.486 63.200 -0.914 0.000 0.791 122 S HN 0.023 nan 8.310 nan 0.000 0.513 123 F N -0.306 119.588 119.950 -0.093 0.000 2.611 123 F HA 0.675 5.202 4.527 -0.000 0.000 0.324 123 F C 1.290 177.053 175.800 -0.062 0.000 1.061 123 F CA -1.117 56.831 58.000 -0.087 0.000 0.954 123 F CB 0.978 39.942 39.000 -0.060 0.000 1.301 123 F HN -0.053 nan 8.300 nan 0.000 0.482 124 G N -0.619 108.293 108.800 0.188 0.000 3.020 124 G HA2 0.489 4.449 3.960 -0.000 0.000 0.217 124 G HA3 0.489 4.449 3.960 -0.000 0.000 0.217 124 G C 0.090 175.107 174.900 0.194 0.000 1.144 124 G CA 0.250 45.479 45.100 0.216 0.000 0.760 124 G HN 0.996 nan 8.290 nan 0.000 0.548 125 G N -0.261 108.621 108.800 0.137 0.000 2.667 125 G HA2 0.478 4.438 3.960 -0.000 0.000 0.294 125 G HA3 0.478 4.438 3.960 -0.000 0.000 0.294 125 G C -1.750 173.133 174.900 -0.029 0.000 1.467 125 G CA -0.615 44.525 45.100 0.066 0.000 0.852 125 G HN -0.010 nan 8.290 nan 0.000 0.521 126 I N 0.603 121.158 120.570 -0.024 0.000 2.693 126 I HA 0.507 4.677 4.170 -0.000 0.000 0.303 126 I C -0.278 175.823 176.117 -0.026 0.000 1.025 126 I CA -1.231 60.010 61.300 -0.098 0.000 1.086 126 I CB 2.001 39.965 38.000 -0.060 0.000 1.268 126 I HN 0.676 nan 8.210 nan 0.000 0.440 127 N N 5.408 124.069 118.700 -0.065 0.000 2.648 127 N HA 0.362 5.101 4.740 -0.000 0.000 0.261 127 N C -1.360 174.134 175.510 -0.027 0.000 1.138 127 N CA -0.445 52.639 53.050 0.057 0.000 0.804 127 N CB 0.932 39.474 38.487 0.091 0.000 1.237 127 N HN 0.444 nan 8.380 nan 0.000 0.532 128 L N 2.065 123.241 121.223 -0.078 0.000 2.534 128 L HA 0.147 4.487 4.340 -0.000 0.000 0.271 128 L C 0.387 177.056 176.870 -0.335 0.000 1.178 128 L CA 0.480 55.161 54.840 -0.265 0.000 0.907 128 L CB 0.343 42.165 42.059 -0.396 0.000 1.164 128 L HN 0.552 nan 8.230 nan 0.000 0.482 129 E N 2.249 122.285 120.200 -0.274 0.000 2.312 129 E HA 0.209 4.559 4.350 -0.000 0.000 0.267 129 E C -0.865 175.636 176.600 -0.164 0.000 0.894 129 E CA -0.626 55.677 56.400 -0.160 0.000 0.773 129 E CB 1.194 30.843 29.700 -0.085 0.000 1.241 129 E HN 0.436 nan 8.360 nan 0.000 0.432 130 D N 2.255 122.622 120.400 -0.055 0.000 2.779 130 D HA -0.215 4.425 4.640 -0.000 0.000 0.223 130 D C -0.561 175.683 176.300 -0.094 0.000 1.227 130 D CA 1.093 55.067 54.000 -0.044 0.000 0.653 130 D CB -0.930 39.843 40.800 -0.046 0.000 0.973 130 D HN 0.374 nan 8.370 nan 0.000 0.402 131 I N 0.429 120.920 120.570 -0.132 0.000 2.382 131 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 131 I C 1.545 177.596 176.117 -0.109 0.000 1.002 131 I CA -0.744 60.460 61.300 -0.159 0.000 1.135 131 I CB 1.759 39.600 38.000 -0.264 0.000 1.288 131 I HN 0.039 nan 8.210 nan 0.000 0.448 132 G N 4.400 113.133 108.800 -0.110 0.000 2.732 132 G HA2 0.398 4.358 3.960 -0.000 0.000 0.244 132 G HA3 0.398 4.358 3.960 -0.000 0.000 0.244 132 G C -0.133 174.640 174.900 -0.212 0.000 1.226 132 G CA -0.178 44.846 45.100 -0.126 0.000 0.860 132 G HN 0.735 nan 8.290 nan 0.000 0.583 133 A N 0.851 123.523 122.820 -0.247 0.000 2.311 133 A HA 0.774 5.093 4.320 -0.000 0.000 0.334 133 A C -1.093 176.383 177.584 -0.180 0.000 1.139 133 A CA -1.238 50.562 52.037 -0.394 0.000 0.830 133 A CB 1.442 20.165 19.000 -0.462 0.000 1.234 133 A HN 0.588 nan 8.150 nan 0.000 0.483 134 P HA 0.102 nan 4.420 nan 0.000 0.258 134 P C 0.373 177.578 177.300 -0.159 0.000 1.416 134 P CA 0.070 63.060 63.100 -0.184 0.000 0.927 134 P CB 0.131 31.954 31.700 0.206 0.000 1.444 135 K N -0.028 120.282 120.400 -0.151 0.000 2.366 135 K HA -0.045 4.275 4.320 -0.000 0.000 0.198 135 K C 1.849 178.362 176.600 -0.145 0.000 1.044 135 K CA 1.070 57.307 56.287 -0.083 0.000 0.973 135 K CB -1.070 31.396 32.500 -0.055 0.000 0.767 135 K HN 0.205 nan 8.250 nan 0.000 0.475 136 C N -0.229 118.890 119.300 -0.302 0.000 2.432 136 C HA 0.120 4.580 4.460 -0.000 0.000 0.282 136 C C 2.046 176.915 174.990 -0.202 0.000 1.388 136 C CA -0.451 58.411 59.018 -0.259 0.000 1.777 136 C CB -1.290 26.307 27.740 -0.239 0.000 1.882 136 C HN 0.291 nan 8.230 nan 0.000 0.520 137 F N 1.681 121.524 119.950 -0.178 0.000 2.084 137 F HA 0.079 4.606 4.527 -0.000 0.000 0.296 137 F C 2.933 178.687 175.800 -0.077 0.000 1.111 137 F CA 1.803 59.660 58.000 -0.238 0.000 1.224 137 F CB -0.984 37.633 39.000 -0.639 0.000 0.991 137 F HN 0.110 nan 8.300 nan 0.000 0.471 138 R N 0.542 121.144 120.500 0.171 0.000 2.092 138 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 138 R C 2.207 178.554 176.300 0.078 0.000 1.119 138 R CA 1.237 57.419 56.100 0.137 0.000 0.970 138 R CB -0.409 29.969 30.300 0.130 0.000 0.864 138 R HN 0.278 nan 8.270 nan 0.000 0.440 139 I N 0.544 121.136 120.570 0.037 0.000 2.142 139 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 139 I C 2.259 178.390 176.117 0.022 0.000 1.078 139 I CA 0.709 62.014 61.300 0.008 0.000 1.343 139 I CB -0.348 37.627 38.000 -0.041 0.000 1.046 139 I HN 0.243 nan 8.210 nan 0.000 0.405 140 L N 0.875 122.121 121.223 0.038 0.000 1.989 140 L HA -0.290 4.050 4.340 -0.000 0.000 0.211 140 L C 2.546 179.464 176.870 0.080 0.000 1.071 140 L CA 2.007 56.886 54.840 0.065 0.000 0.749 140 L CB -1.104 41.024 42.059 0.115 0.000 0.890 140 L HN 0.303 nan 8.230 nan 0.000 0.431 141 Q N -0.898 118.961 119.800 0.099 0.000 2.014 141 Q HA -0.262 4.077 4.340 -0.000 0.000 0.207 141 Q C 2.358 178.403 176.000 0.074 0.000 0.993 141 Q CA 2.007 57.868 55.803 0.095 0.000 0.850 141 Q CB -0.162 28.642 28.738 0.111 0.000 0.916 141 Q HN 0.441 nan 8.270 nan 0.000 0.417 142 R N 0.194 120.733 120.500 0.065 0.000 2.097 142 R HA -0.167 4.172 4.340 -0.000 0.000 0.236 142 R C 2.502 178.830 176.300 0.048 0.000 1.135 142 R CA 1.472 57.603 56.100 0.052 0.000 0.934 142 R CB -1.153 29.173 30.300 0.043 0.000 0.846 142 R HN 0.397 nan 8.270 nan 0.000 0.431 143 L N 0.986 122.235 121.223 0.043 0.000 1.971 143 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 143 L C 2.673 179.576 176.870 0.055 0.000 1.072 143 L CA 2.057 56.922 54.840 0.041 0.000 0.758 143 L CB -0.746 41.330 42.059 0.029 0.000 0.889 143 L HN 0.318 nan 8.230 nan 0.000 0.433 144 S N -0.957 114.783 115.700 0.066 0.000 2.419 144 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 144 S C 1.662 176.303 174.600 0.068 0.000 1.019 144 S CA 1.515 59.762 58.200 0.077 0.000 0.982 144 S CB -0.402 62.853 63.200 0.091 0.000 0.789 144 S HN 0.503 nan 8.310 nan 0.000 0.490 145 E N 1.218 121.454 120.200 0.060 0.000 2.033 145 E HA -0.030 4.320 4.350 -0.000 0.000 0.189 145 E C 2.177 178.806 176.600 0.049 0.000 0.979 145 E CA 1.124 57.556 56.400 0.053 0.000 0.802 145 E CB -0.115 29.614 29.700 0.049 0.000 0.763 145 E HN 0.661 nan 8.360 nan 0.000 0.449 146 E N -0.135 120.093 120.200 0.047 0.000 2.358 146 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 146 E C 0.296 176.924 176.600 0.047 0.000 1.010 146 E CA 0.376 56.801 56.400 0.043 0.000 0.856 146 E CB 0.265 29.988 29.700 0.037 0.000 0.795 146 E HN 0.185 nan 8.360 nan 0.000 0.504 147 M N -0.505 119.128 119.600 0.054 0.000 2.598 147 M HA 0.235 4.715 4.480 -0.000 0.000 0.317 147 M C 0.539 176.881 176.300 0.072 0.000 1.201 147 M CA -0.159 55.179 55.300 0.062 0.000 0.971 147 M CB 1.407 34.047 32.600 0.065 0.000 1.657 147 M HN -0.143 nan 8.290 nan 0.000 0.470 148 N N 0.449 119.197 118.700 0.081 0.000 2.392 148 N HA 0.155 4.895 4.740 -0.000 0.000 0.177 148 N C 0.098 175.677 175.510 0.115 0.000 1.066 148 N CA -0.019 53.086 53.050 0.092 0.000 0.895 148 N CB 0.379 38.923 38.487 0.096 0.000 0.988 148 N HN 0.497 nan 8.380 nan 0.000 0.457 149 I N -0.861 119.783 120.570 0.124 0.000 2.677 149 I HA 0.477 4.647 4.170 -0.000 0.000 0.305 149 I C -2.462 173.728 176.117 0.122 0.000 0.988 149 I CA -2.431 58.957 61.300 0.147 0.000 1.260 149 I CB 0.763 38.859 38.000 0.161 0.000 1.410 149 I HN -0.266 nan 8.210 nan 0.000 0.523 150 P HA 0.117 nan 4.420 nan 0.000 0.271 150 P C -0.793 176.587 177.300 0.133 0.000 1.216 150 P CA -0.042 63.135 63.100 0.128 0.000 0.776 150 P CB 1.375 33.151 31.700 0.127 0.000 0.881 151 V N 4.341 124.348 119.914 0.156 0.000 2.531 151 V HA 0.480 4.600 4.120 -0.000 0.000 0.301 151 V C -0.382 175.867 176.094 0.259 0.000 1.034 151 V CA -0.429 61.966 62.300 0.158 0.000 0.865 151 V CB 1.350 33.236 31.823 0.105 0.000 0.995 151 V HN 0.512 nan 8.190 nan 0.000 0.424 152 F N 3.308 123.308 119.950 0.083 0.000 2.603 152 F HA 0.674 5.201 4.527 -0.000 0.000 0.317 152 F C -0.546 175.343 175.800 0.149 0.000 1.066 152 F CA -0.558 57.519 58.000 0.128 0.000 0.941 152 F CB 2.105 41.194 39.000 0.148 0.000 1.291 152 F HN 0.625 nan 8.300 nan 0.000 0.472 153 H N 4.319 123.021 119.070 -0.614 0.000 3.177 153 H HA 0.191 4.747 4.556 -0.000 0.000 0.314 153 H C -0.074 174.864 175.328 -0.651 0.000 1.059 153 H CA -0.723 55.080 56.048 -0.409 0.000 1.515 153 H CB 0.961 30.573 29.762 -0.250 0.000 1.672 153 H HN 0.760 nan 8.280 nan 0.000 0.514 154 D N 3.686 124.007 120.400 -0.131 0.000 2.156 154 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 154 D C 0.945 177.114 176.300 -0.218 0.000 0.998 154 D CA 1.806 55.757 54.000 -0.081 0.000 0.842 154 D CB 0.247 41.100 40.800 0.090 0.000 0.974 154 D HN 0.742 nan 8.370 nan 0.000 0.447 155 D N 0.424 120.700 120.400 -0.207 0.000 2.220 155 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 155 D C 2.035 178.092 176.300 -0.404 0.000 1.001 155 D CA 1.150 54.981 54.000 -0.282 0.000 0.875 155 D CB -0.159 40.516 40.800 -0.208 0.000 0.921 155 D HN 0.478 nan 8.370 nan 0.000 0.454 156 Q N -0.023 119.373 119.800 -0.673 0.000 2.019 156 Q HA -0.020 4.320 4.340 -0.000 0.000 0.195 156 Q C 2.406 178.242 176.000 -0.273 0.000 0.981 156 Q CA 0.552 56.105 55.803 -0.416 0.000 0.832 156 Q CB -0.001 28.473 28.738 -0.441 0.000 0.902 156 Q HN 0.272 nan 8.270 nan 0.000 0.461 157 Q N -0.106 119.479 119.800 -0.357 0.000 2.083 157 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 157 Q C 2.053 177.931 176.000 -0.204 0.000 0.969 157 Q CA 1.108 56.743 55.803 -0.279 0.000 0.838 157 Q CB -0.248 28.249 28.738 -0.403 0.000 0.900 157 Q HN 0.433 nan 8.270 nan 0.000 0.436 158 G N 0.786 109.469 108.800 -0.195 0.000 2.459 158 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 158 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 158 G C 1.417 176.320 174.900 0.005 0.000 1.183 158 G CA 1.521 46.747 45.100 0.210 0.000 0.776 158 G HN 0.263 nan 8.290 nan 0.000 0.552 159 T N 1.862 116.362 114.554 -0.091 0.000 2.607 159 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 159 T C 2.816 177.388 174.700 -0.214 0.000 1.049 159 T CA 2.067 64.091 62.100 -0.127 0.000 1.162 159 T CB -0.650 68.141 68.868 -0.129 0.000 0.863 159 T HN 0.417 nan 8.240 nan 0.000 0.424 160 A N 0.883 123.496 122.820 -0.344 0.000 1.917 160 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 160 A C 2.608 179.745 177.584 -0.745 0.000 1.182 160 A CA 1.850 53.506 52.037 -0.635 0.000 0.633 160 A CB -1.169 17.209 19.000 -1.037 0.000 0.819 160 A HN 0.375 nan 8.150 nan 0.000 0.448 161 V N -0.420 119.157 119.914 -0.562 0.000 2.237 161 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 161 V C 2.592 178.598 176.094 -0.147 0.000 1.046 161 V CA 2.043 64.171 62.300 -0.288 0.000 1.007 161 V CB -0.986 30.808 31.823 -0.049 0.000 0.638 161 V HN 0.401 nan 8.190 nan 0.000 0.445 162 V N -0.139 119.703 119.914 -0.120 0.000 2.233 162 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 162 V C 2.436 178.477 176.094 -0.088 0.000 1.050 162 V CA 2.123 64.365 62.300 -0.097 0.000 1.010 162 V CB -0.827 30.932 31.823 -0.106 0.000 0.637 162 V HN 0.384 nan 8.190 nan 0.000 0.444 163 V N 0.275 120.126 119.914 -0.105 0.000 2.250 163 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 163 V C 2.627 178.778 176.094 0.096 0.000 1.060 163 V CA 2.579 64.859 62.300 -0.033 0.000 1.030 163 V CB -1.040 30.765 31.823 -0.030 0.000 0.643 163 V HN 0.575 nan 8.190 nan 0.000 0.445 164 S N -0.023 115.685 115.700 0.013 0.000 2.365 164 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 164 S C 2.203 176.931 174.600 0.213 0.000 1.039 164 S CA 1.673 59.941 58.200 0.113 0.000 1.033 164 S CB -0.659 62.587 63.200 0.076 0.000 0.887 164 S HN 0.704 nan 8.310 nan 0.000 0.447 165 A N 1.713 124.600 122.820 0.113 0.000 1.865 165 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 165 A C 2.422 180.088 177.584 0.137 0.000 1.191 165 A CA 1.948 54.045 52.037 0.100 0.000 0.623 165 A CB -1.334 17.683 19.000 0.029 0.000 0.826 165 A HN 0.550 nan 8.150 nan 0.000 0.444 166 A N -1.062 121.829 122.820 0.118 0.000 1.917 166 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 166 A C 2.073 179.937 177.584 0.467 0.000 1.182 166 A CA 1.870 53.994 52.037 0.146 0.000 0.633 166 A CB -0.818 18.073 19.000 -0.181 0.000 0.819 166 A HN 0.784 nan 8.150 nan 0.000 0.448 167 F N 0.692 120.889 119.950 0.412 0.000 2.026 167 F HA -0.194 4.333 4.527 -0.000 0.000 0.296 167 F C 2.007 177.902 175.800 0.159 0.000 1.133 167 F CA 1.980 60.157 58.000 0.295 0.000 1.188 167 F CB -0.531 38.518 39.000 0.081 0.000 0.968 167 F HN 0.154 nan 8.300 nan 0.000 0.476 168 L N 0.412 121.720 121.223 0.142 0.000 2.034 168 L HA -0.353 3.987 4.340 -0.000 0.000 0.217 168 L C 2.327 179.171 176.870 -0.043 0.000 1.077 168 L CA 1.817 56.649 54.840 -0.012 0.000 0.769 168 L CB -1.042 41.087 42.059 0.117 0.000 0.890 168 L HN 0.307 nan 8.230 nan 0.000 0.435 169 N N -0.023 118.700 118.700 0.039 0.000 2.142 169 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 169 N C 1.877 177.413 175.510 0.043 0.000 1.023 169 N CA 1.517 54.590 53.050 0.039 0.000 0.852 169 N CB -0.281 38.236 38.487 0.050 0.000 0.998 169 N HN 0.318 nan 8.380 nan 0.000 0.424 170 A N 1.070 123.946 122.820 0.094 0.000 1.933 170 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 170 A C 2.224 179.872 177.584 0.108 0.000 1.175 170 A CA 0.913 53.021 52.037 0.117 0.000 0.628 170 A CB -0.662 18.497 19.000 0.264 0.000 0.814 170 A HN 0.230 nan 8.150 nan 0.000 0.444 171 L N -0.069 121.153 121.223 -0.002 0.000 2.083 171 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 171 L C 2.262 179.144 176.870 0.020 0.000 1.083 171 L CA 2.465 57.296 54.840 -0.014 0.000 0.752 171 L CB -0.453 41.326 42.059 -0.466 0.000 0.899 171 L HN 0.453 nan 8.230 nan 0.000 0.433 172 K N -0.624 119.778 120.400 0.003 0.000 2.057 172 K HA -0.133 4.186 4.320 -0.000 0.000 0.206 172 K C 2.005 178.647 176.600 0.070 0.000 1.050 172 K CA 1.549 57.853 56.287 0.029 0.000 0.935 172 K CB -0.172 32.342 32.500 0.023 0.000 0.715 172 K HN 0.414 nan 8.250 nan 0.000 0.439 173 L N 0.099 121.384 121.223 0.103 0.000 2.275 173 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 173 L C 2.323 179.368 176.870 0.291 0.000 1.119 173 L CA 0.988 55.939 54.840 0.185 0.000 0.790 173 L CB -0.393 41.763 42.059 0.162 0.000 0.919 173 L HN 0.228 nan 8.230 nan 0.000 0.443 174 T N -1.052 113.642 114.554 0.234 0.000 3.043 174 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 174 T C 0.877 175.607 174.700 0.050 0.000 1.094 174 T CA 0.507 62.703 62.100 0.159 0.000 1.127 174 T CB 0.025 68.964 68.868 0.118 0.000 0.905 174 T HN 0.418 nan 8.240 nan 0.000 0.490 175 E N -0.139 120.097 120.200 0.060 0.000 3.547 175 E HA -0.177 4.173 4.350 -0.000 0.000 0.300 175 E C -0.076 176.541 176.600 0.028 0.000 0.857 175 E CA 0.654 57.072 56.400 0.031 0.000 1.039 175 E CB -1.060 28.646 29.700 0.010 0.000 1.524 175 E HN 0.527 nan 8.360 nan 0.000 0.457 176 K N 1.130 121.558 120.400 0.047 0.000 2.107 176 K HA 0.329 4.649 4.320 -0.000 0.000 0.251 176 K C 0.261 176.893 176.600 0.054 0.000 1.012 176 K CA -0.341 55.979 56.287 0.055 0.000 0.920 176 K CB 0.703 33.258 32.500 0.092 0.000 1.033 176 K HN -0.059 nan 8.250 nan 0.000 0.478 177 K N 1.657 122.087 120.400 0.050 0.000 2.249 177 K HA 0.078 4.398 4.320 -0.000 0.000 0.280 177 K C 1.122 177.756 176.600 0.058 0.000 1.033 177 K CA -0.096 56.217 56.287 0.044 0.000 0.946 177 K CB 0.854 33.375 32.500 0.035 0.000 1.005 177 K HN 0.551 nan 8.250 nan 0.000 0.469 178 I N 2.723 123.324 120.570 0.052 0.000 2.163 178 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 178 I C 1.905 178.065 176.117 0.073 0.000 1.085 178 I CA 1.637 62.984 61.300 0.078 0.000 1.347 178 I CB 0.120 38.175 38.000 0.091 0.000 1.044 178 I HN 0.701 nan 8.210 nan 0.000 0.408 179 E N 0.967 121.196 120.200 0.049 0.000 2.461 179 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 179 E C 0.488 177.109 176.600 0.035 0.000 1.129 179 E CA 0.584 57.004 56.400 0.034 0.000 0.902 179 E CB -0.158 29.555 29.700 0.022 0.000 0.963 179 E HN 0.693 nan 8.360 nan 0.000 0.503 180 E N 0.210 120.440 120.200 0.050 0.000 2.702 180 E HA 0.102 4.452 4.350 -0.000 0.000 0.225 180 E C 0.147 176.791 176.600 0.073 0.000 0.942 180 E CA 0.031 56.461 56.400 0.051 0.000 1.210 180 E CB 1.498 31.224 29.700 0.044 0.000 1.143 180 E HN 0.185 nan 8.360 nan 0.000 0.544 181 V N -0.272 119.702 119.914 0.100 0.000 2.617 181 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 181 V C -0.135 176.037 176.094 0.131 0.000 1.048 181 V CA -0.890 61.501 62.300 0.152 0.000 0.964 181 V CB 1.800 33.768 31.823 0.241 0.000 1.004 181 V HN 0.003 nan 8.190 nan 0.000 0.466 182 K N 2.942 123.436 120.400 0.156 0.000 2.240 182 K HA 0.658 4.978 4.320 -0.000 0.000 0.271 182 K C -1.453 175.251 176.600 0.174 0.000 1.018 182 K CA -0.544 55.816 56.287 0.121 0.000 0.874 182 K CB 1.597 34.156 32.500 0.099 0.000 1.098 182 K HN 0.715 nan 8.250 nan 0.000 0.458 183 V N 5.022 124.998 119.914 0.103 0.000 2.409 183 V HA 0.256 4.376 4.120 -0.000 0.000 0.291 183 V C -0.450 175.677 176.094 0.055 0.000 1.020 183 V CA -1.010 61.347 62.300 0.095 0.000 0.848 183 V CB 1.620 33.404 31.823 -0.065 0.000 0.990 183 V HN 0.508 nan 8.190 nan 0.000 0.430 184 V N 5.871 125.848 119.914 0.105 0.000 2.364 184 V HA 0.332 4.452 4.120 -0.000 0.000 0.272 184 V C 0.019 176.076 176.094 -0.061 0.000 1.036 184 V CA -0.463 61.891 62.300 0.089 0.000 0.880 184 V CB 1.558 33.534 31.823 0.256 0.000 0.991 184 V HN 0.620 nan 8.190 nan 0.000 0.460 185 V N 4.867 124.732 119.914 -0.082 0.000 2.311 185 V HA 0.314 4.434 4.120 -0.000 0.000 0.275 185 V C 0.147 176.176 176.094 -0.107 0.000 1.022 185 V CA -0.578 61.630 62.300 -0.153 0.000 0.830 185 V CB 1.131 32.891 31.823 -0.106 0.000 1.012 185 V HN 0.891 nan 8.190 nan 0.000 0.452 186 N N 3.513 122.097 118.700 -0.194 0.000 2.434 186 N HA 0.588 5.328 4.740 -0.000 0.000 0.272 186 N C 0.257 175.766 175.510 -0.002 0.000 1.040 186 N CA 1.021 54.059 53.050 -0.018 0.000 0.956 186 N CB 1.255 39.822 38.487 0.133 0.000 1.108 186 N HN 1.032 nan 8.380 nan 0.000 0.481 187 G N 3.585 112.412 108.800 0.045 0.000 2.830 187 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.298 187 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.298 187 G C -0.546 174.383 174.900 0.048 0.000 1.031 187 G CA -0.687 44.443 45.100 0.050 0.000 1.179 187 G HN 0.514 nan 8.290 nan 0.000 0.527 188 I N 2.665 123.278 120.570 0.072 0.000 2.212 188 I HA 0.335 4.504 4.170 -0.000 0.000 0.285 188 I C 1.389 177.594 176.117 0.147 0.000 1.116 188 I CA 0.495 61.859 61.300 0.105 0.000 1.644 188 I CB -0.572 37.498 38.000 0.116 0.000 1.485 188 I HN 0.488 nan 8.210 nan 0.000 0.728 189 G N 1.912 110.786 108.800 0.123 0.000 2.890 189 G HA2 0.510 4.470 3.960 -0.000 0.000 0.189 189 G HA3 0.510 4.470 3.960 -0.000 0.000 0.189 189 G C 1.045 176.043 174.900 0.163 0.000 1.342 189 G CA 0.217 45.386 45.100 0.116 0.000 1.026 189 G HN 0.359 nan 8.290 nan 0.000 0.579 190 A N -0.685 122.142 122.820 0.011 0.000 1.927 190 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 190 A C 2.615 180.213 177.584 0.024 0.000 1.185 190 A CA 3.192 55.177 52.037 -0.087 0.000 0.639 190 A CB -0.929 17.924 19.000 -0.244 0.000 0.820 190 A HN 1.266 nan 8.150 nan 0.000 0.451 191 A N -1.073 121.744 122.820 -0.006 0.000 1.878 191 A HA 0.328 4.647 4.320 -0.000 0.000 0.213 191 A C 2.441 180.043 177.584 0.031 0.000 1.192 191 A CA 1.501 53.524 52.037 -0.023 0.000 0.619 191 A CB -1.412 17.557 19.000 -0.052 0.000 0.837 191 A HN 0.755 nan 8.150 nan 0.000 0.446 192 G N -0.831 108.002 108.800 0.055 0.000 2.586 192 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.218 192 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.218 192 G C 1.486 176.436 174.900 0.083 0.000 1.216 192 G CA 1.534 46.666 45.100 0.053 0.000 0.786 192 G HN 0.527 nan 8.290 nan 0.000 0.583 193 Y N 2.159 122.476 120.300 0.030 0.000 1.997 193 Y HA -0.318 4.232 4.550 -0.000 0.000 0.265 193 Y C 2.838 178.729 175.900 -0.016 0.000 1.193 193 Y CA 2.633 60.716 58.100 -0.028 0.000 1.106 193 Y CB -0.473 37.925 38.460 -0.105 0.000 0.940 193 Y HN 0.204 nan 8.280 nan 0.000 0.494 194 N N 0.271 119.055 118.700 0.139 0.000 2.120 194 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 194 N C 2.003 177.581 175.510 0.113 0.000 1.024 194 N CA 1.872 54.993 53.050 0.119 0.000 0.852 194 N CB -0.372 38.214 38.487 0.165 0.000 1.003 194 N HN 0.475 nan 8.380 nan 0.000 0.424 195 I N 0.905 121.477 120.570 0.003 0.000 2.163 195 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 195 I C 2.240 178.338 176.117 -0.032 0.000 1.085 195 I CA 0.920 62.194 61.300 -0.043 0.000 1.347 195 I CB -0.454 37.499 38.000 -0.078 0.000 1.044 195 I HN -0.094 nan 8.210 nan 0.000 0.408 196 V N 1.076 120.939 119.914 -0.086 0.000 2.233 196 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 196 V C 2.468 178.484 176.094 -0.130 0.000 1.050 196 V CA 1.972 64.193 62.300 -0.131 0.000 1.010 196 V CB -0.752 30.974 31.823 -0.163 0.000 0.637 196 V HN 0.395 nan 8.190 nan 0.000 0.444 197 K N -0.991 119.311 120.400 -0.162 0.000 2.113 197 K HA -0.208 4.111 4.320 -0.000 0.000 0.208 197 K C 2.065 178.580 176.600 -0.141 0.000 1.047 197 K CA 1.848 58.026 56.287 -0.182 0.000 0.928 197 K CB -0.379 31.974 32.500 -0.245 0.000 0.716 197 K HN 0.376 nan 8.250 nan 0.000 0.446 198 F N 1.247 121.102 119.950 -0.158 0.000 2.113 198 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 198 F C 2.167 177.868 175.800 -0.165 0.000 1.103 198 F CA 1.128 59.051 58.000 -0.128 0.000 1.248 198 F CB -0.415 38.522 39.000 -0.106 0.000 0.999 198 F HN -0.091 nan 8.300 nan 0.000 0.475 199 L N -0.458 120.734 121.223 -0.051 0.000 2.043 199 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 199 L C 2.374 179.144 176.870 -0.167 0.000 1.075 199 L CA 1.242 55.939 54.840 -0.239 0.000 0.752 199 L CB -0.845 40.997 42.059 -0.362 0.000 0.891 199 L HN 0.199 nan 8.230 nan 0.000 0.432 200 L N -0.757 120.383 121.223 -0.138 0.000 2.017 200 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 200 L C 2.309 179.116 176.870 -0.106 0.000 1.073 200 L CA 1.141 55.911 54.840 -0.118 0.000 0.745 200 L CB -0.712 41.274 42.059 -0.123 0.000 0.894 200 L HN 0.294 nan 8.230 nan 0.000 0.432 201 D N 0.323 120.642 120.400 -0.135 0.000 2.117 201 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 201 D C 2.401 178.654 176.300 -0.079 0.000 0.987 201 D CA 1.200 55.117 54.000 -0.137 0.000 0.829 201 D CB -0.134 40.521 40.800 -0.242 0.000 0.961 201 D HN 0.285 nan 8.370 nan 0.000 0.460 202 L N -0.638 120.554 121.223 -0.050 0.000 2.131 202 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 202 L C 1.889 178.768 176.870 0.016 0.000 1.092 202 L CA 1.358 56.204 54.840 0.010 0.000 0.759 202 L CB -0.122 41.971 42.059 0.056 0.000 0.903 202 L HN 0.248 nan 8.230 nan 0.000 0.435 203 G N -1.750 107.043 108.800 -0.012 0.000 2.613 203 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.199 203 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.199 203 G C 0.139 175.038 174.900 -0.001 0.000 0.991 203 G CA -0.215 44.885 45.100 0.001 0.000 0.756 203 G HN -0.018 nan 8.290 nan 0.000 0.515 204 V N 1.962 121.861 119.914 -0.025 0.000 2.763 204 V HA 0.252 4.371 4.120 -0.000 0.000 0.306 204 V C 1.377 177.448 176.094 -0.039 0.000 1.059 204 V CA 0.619 62.899 62.300 -0.033 0.000 1.138 204 V CB 1.471 33.217 31.823 -0.130 0.000 0.940 204 V HN 0.223 nan 8.190 nan 0.000 0.489 205 K N 2.532 122.921 120.400 -0.018 0.000 2.273 205 K HA 0.123 4.442 4.320 -0.000 0.000 0.206 205 K C 0.814 177.401 176.600 -0.021 0.000 1.072 205 K CA 0.330 56.605 56.287 -0.019 0.000 0.953 205 K CB -0.102 32.395 32.500 -0.005 0.000 1.043 205 K HN 0.574 nan 8.250 nan 0.000 0.477 206 N N 1.914 120.610 118.700 -0.006 0.000 2.868 206 N HA 0.090 4.830 4.740 -0.000 0.000 0.252 206 N C -1.381 174.124 175.510 -0.008 0.000 1.130 206 N CA -0.027 53.022 53.050 -0.001 0.000 1.026 206 N CB 0.098 38.596 38.487 0.017 0.000 1.335 206 N HN -0.231 nan 8.380 nan 0.000 0.516 207 V N 2.406 122.301 119.914 -0.031 0.000 2.427 207 V HA 0.383 4.503 4.120 -0.000 0.000 0.286 207 V C 0.026 176.104 176.094 -0.027 0.000 1.034 207 V CA -0.845 61.428 62.300 -0.046 0.000 0.893 207 V CB 1.626 33.398 31.823 -0.084 0.000 0.982 207 V HN 0.140 nan 8.190 nan 0.000 0.452 208 V N 4.359 124.266 119.914 -0.011 0.000 2.326 208 V HA 0.614 4.734 4.120 -0.000 0.000 0.281 208 V C 0.527 176.624 176.094 0.005 0.000 1.015 208 V CA -0.632 61.670 62.300 0.004 0.000 0.823 208 V CB 1.390 33.229 31.823 0.026 0.000 1.009 208 V HN 0.989 nan 8.190 nan 0.000 0.436 209 A N 5.212 128.031 122.820 -0.001 0.000 2.409 209 A HA 0.711 5.031 4.320 -0.000 0.000 0.262 209 A C -0.332 177.269 177.584 0.028 0.000 1.113 209 A CA -0.167 51.873 52.037 0.006 0.000 0.790 209 A CB 0.581 19.583 19.000 0.005 0.000 1.046 209 A HN 0.732 nan 8.150 nan 0.000 0.496 210 V N 3.621 123.560 119.914 0.042 0.000 2.638 210 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 210 V C -0.205 175.932 176.094 0.072 0.000 1.052 210 V CA -0.630 61.708 62.300 0.064 0.000 0.885 210 V CB 1.667 33.550 31.823 0.099 0.000 0.999 210 V HN 1.089 nan 8.190 nan 0.000 0.424 211 D N 2.273 122.715 120.400 0.069 0.000 2.904 211 D HA 0.364 5.003 4.640 -0.000 0.000 0.290 211 D C 0.710 177.053 176.300 0.071 0.000 1.180 211 D CA -0.688 53.356 54.000 0.073 0.000 1.065 211 D CB 1.757 42.599 40.800 0.070 0.000 1.386 211 D HN 0.210 nan 8.370 nan 0.000 0.599 212 R N 0.181 120.721 120.500 0.067 0.000 2.185 212 R HA -0.102 4.238 4.340 -0.000 0.000 0.247 212 R C 0.954 177.285 176.300 0.052 0.000 1.159 212 R CA 1.163 57.300 56.100 0.061 0.000 0.988 212 R CB -0.224 30.109 30.300 0.054 0.000 0.871 212 R HN 0.245 nan 8.270 nan 0.000 0.458 213 K N -0.140 120.288 120.400 0.047 0.000 2.440 213 K HA 0.267 4.587 4.320 -0.000 0.000 0.206 213 K C 0.824 177.443 176.600 0.032 0.000 1.025 213 K CA 0.503 56.812 56.287 0.037 0.000 1.135 213 K CB 0.646 33.166 32.500 0.034 0.000 0.856 213 K HN 0.290 nan 8.250 nan 0.000 0.502 214 G N 1.578 110.401 108.800 0.038 0.000 2.627 214 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.214 214 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.214 214 G C -0.337 174.582 174.900 0.031 0.000 1.331 214 G CA -0.824 44.294 45.100 0.030 0.000 0.891 214 G HN 0.157 nan 8.290 nan 0.000 0.539 215 I N 0.525 121.107 120.570 0.021 0.000 2.821 215 I HA 0.021 4.191 4.170 -0.000 0.000 0.294 215 I C 0.744 176.872 176.117 0.020 0.000 1.210 215 I CA -0.172 61.140 61.300 0.020 0.000 1.430 215 I CB 0.101 38.107 38.000 0.010 0.000 1.356 215 I HN 0.351 nan 8.210 nan 0.000 0.563 216 L N 8.016 129.252 121.223 0.023 0.000 2.360 216 L HA 0.216 4.555 4.340 -0.000 0.000 0.276 216 L C 0.314 177.192 176.870 0.012 0.000 1.121 216 L CA 0.703 55.557 54.840 0.022 0.000 0.845 216 L CB -0.161 41.916 42.059 0.029 0.000 1.143 216 L HN 0.568 nan 8.230 nan 0.000 0.452 217 N N 2.078 120.784 118.700 0.010 0.000 2.336 217 N HA 0.099 4.838 4.740 -0.000 0.000 0.290 217 N C 0.546 176.058 175.510 0.003 0.000 1.058 217 N CA -0.371 52.682 53.050 0.004 0.000 0.865 217 N CB 1.787 40.275 38.487 0.002 0.000 1.581 217 N HN 0.496 nan 8.380 nan 0.000 0.480 218 E N 2.726 122.925 120.200 -0.001 0.000 2.086 218 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 218 E C 0.843 177.441 176.600 -0.003 0.000 1.012 218 E CA 1.649 58.047 56.400 -0.003 0.000 0.812 218 E CB 0.023 29.718 29.700 -0.007 0.000 0.743 218 E HN 0.694 nan 8.360 nan 0.000 0.453 219 N N 0.674 119.372 118.700 -0.003 0.000 2.069 219 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 219 N C -0.004 175.505 175.510 -0.001 0.000 1.031 219 N CA 0.925 53.973 53.050 -0.003 0.000 0.852 219 N CB -0.042 38.443 38.487 -0.003 0.000 1.018 219 N HN 0.107 nan 8.380 nan 0.000 0.423 220 D N 1.793 122.193 120.400 0.001 0.000 2.483 220 D HA 0.058 4.698 4.640 -0.000 0.000 0.220 220 D C -1.609 174.694 176.300 0.005 0.000 1.173 220 D CA -1.260 52.742 54.000 0.003 0.000 0.964 220 D CB 0.808 41.610 40.800 0.004 0.000 1.046 220 D HN 0.322 nan 8.370 nan 0.000 0.517 221 P HA -0.143 nan 4.420 nan 0.000 0.229 221 P C 0.988 178.294 177.300 0.010 0.000 1.150 221 P CA 0.676 63.779 63.100 0.005 0.000 0.765 221 P CB 0.686 32.388 31.700 0.002 0.000 0.783 222 E N 0.292 120.498 120.200 0.011 0.000 2.077 222 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 222 E C 2.076 178.688 176.600 0.020 0.000 0.989 222 E CA 2.115 58.523 56.400 0.015 0.000 0.800 222 E CB -1.273 28.435 29.700 0.013 0.000 0.746 222 E HN 0.451 nan 8.360 nan 0.000 0.452 223 T N -1.422 113.145 114.554 0.021 0.000 2.951 223 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 223 T C 1.551 176.271 174.700 0.034 0.000 1.073 223 T CA 0.402 62.519 62.100 0.028 0.000 1.134 223 T CB -0.503 68.379 68.868 0.024 0.000 0.884 223 T HN -0.009 nan 8.240 nan 0.000 0.479 224 C N 3.037 122.354 119.300 0.027 0.000 2.518 224 C HA 0.476 4.936 4.460 -0.000 0.000 0.456 224 C C 1.937 176.947 174.990 0.034 0.000 1.016 224 C CA -1.233 57.804 59.018 0.030 0.000 1.210 224 C CB -2.340 25.409 27.740 0.016 0.000 1.542 224 C HN 0.532 nan 8.230 nan 0.000 0.545 225 L N 2.309 123.562 121.223 0.050 0.000 1.886 225 L HA -0.090 4.250 4.340 -0.000 0.000 0.226 225 L C 1.445 178.347 176.870 0.053 0.000 1.091 225 L CA 1.422 56.294 54.840 0.053 0.000 0.799 225 L CB -0.623 41.477 42.059 0.068 0.000 0.889 225 L HN 0.665 nan 8.230 nan 0.000 0.429 226 N N -0.278 118.473 118.700 0.085 0.000 2.418 226 N HA -0.005 4.734 4.740 -0.000 0.000 0.283 226 N C 0.340 175.860 175.510 0.017 0.000 1.267 226 N CA -0.411 52.685 53.050 0.076 0.000 0.975 226 N CB -0.072 38.509 38.487 0.157 0.000 1.167 226 N HN 0.334 nan 8.380 nan 0.000 0.581 227 E N -1.890 118.243 120.200 -0.112 0.000 2.526 227 E HA -0.141 4.209 4.350 -0.000 0.000 0.206 227 E C -0.616 175.721 176.600 -0.438 0.000 1.139 227 E CA 0.638 56.852 56.400 -0.310 0.000 0.913 227 E CB -0.571 28.846 29.700 -0.471 0.000 0.868 227 E HN 0.542 nan 8.360 nan 0.000 0.564 232 I N 2.101 122.704 120.570 0.056 0.000 2.614 232 I HA -0.044 4.126 4.170 -0.000 0.000 0.258 232 I C 2.471 178.581 176.117 -0.011 0.000 1.189 232 I CA 1.549 62.847 61.300 -0.004 0.000 1.462 232 I CB -1.154 36.856 38.000 0.017 0.000 1.092 232 I HN 0.227 nan 8.210 nan 0.000 0.442 233 A N 0.712 123.536 122.820 0.007 0.000 2.014 233 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 233 A C 2.374 179.951 177.584 -0.011 0.000 1.163 233 A CA 0.814 52.851 52.037 -0.000 0.000 0.652 233 A CB -0.387 18.617 19.000 0.007 0.000 0.808 233 A HN 0.317 nan 8.150 nan 0.000 0.449 234 R N -0.339 120.152 120.500 -0.015 0.000 2.275 234 R HA 0.134 4.474 4.340 -0.000 0.000 0.199 234 R C 1.391 177.674 176.300 -0.028 0.000 0.989 234 R CA 1.198 57.286 56.100 -0.020 0.000 1.016 234 R CB -0.206 30.082 30.300 -0.021 0.000 0.918 234 R HN 0.803 nan 8.270 nan 0.000 0.473 235 I N -2.878 117.670 120.570 -0.038 0.000 4.154 235 I HA 0.256 4.426 4.170 -0.000 0.000 0.334 235 I C 0.244 176.330 176.117 -0.052 0.000 1.371 235 I CA -0.365 60.905 61.300 -0.050 0.000 1.110 235 I CB 0.670 38.628 38.000 -0.070 0.000 1.085 235 I HN -0.141 nan 8.210 nan 0.000 0.398 236 T N -2.568 111.960 114.554 -0.042 0.000 2.742 236 T HA 0.420 4.770 4.350 -0.000 0.000 0.282 236 T C 0.127 174.812 174.700 -0.025 0.000 1.025 236 T CA -0.584 61.492 62.100 -0.040 0.000 1.020 236 T CB 1.220 70.061 68.868 -0.045 0.000 1.317 236 T HN 0.155 nan 8.240 nan 0.000 0.538 237 N N 1.632 120.320 118.700 -0.020 0.000 2.648 237 N HA -0.093 4.647 4.740 -0.000 0.000 0.265 237 N C -1.424 174.080 175.510 -0.010 0.000 1.100 237 N CA 0.660 53.704 53.050 -0.010 0.000 0.715 237 N CB -0.553 37.930 38.487 -0.007 0.000 0.881 237 N HN 0.583 nan 8.380 nan 0.000 0.548 238 P HA -0.123 nan 4.420 nan 0.000 0.216 238 P C 0.443 177.740 177.300 -0.006 0.000 1.153 238 P CA 1.139 64.234 63.100 -0.009 0.000 0.844 238 P CB 0.088 31.783 31.700 -0.009 0.000 0.787 239 E N 0.288 120.486 120.200 -0.002 0.000 2.520 239 E HA -0.037 4.312 4.350 -0.000 0.000 0.201 239 E C 0.186 176.784 176.600 -0.003 0.000 1.122 239 E CA -0.112 56.287 56.400 -0.001 0.000 0.896 239 E CB -0.559 29.142 29.700 0.002 0.000 0.891 239 E HN 0.204 nan 8.360 nan 0.000 0.533 240 R N 0.147 120.644 120.500 -0.004 0.000 3.610 240 R HA -0.224 4.116 4.340 -0.000 0.000 0.274 240 R C 0.078 176.375 176.300 -0.005 0.000 1.123 240 R CA 0.363 56.460 56.100 -0.005 0.000 0.747 240 R CB -2.571 27.726 30.300 -0.005 0.000 1.149 240 R HN 0.281 nan 8.270 nan 0.000 0.471 241 L N 0.009 121.230 121.223 -0.004 0.000 2.453 241 L HA 0.126 4.466 4.340 -0.000 0.000 0.274 241 L C 1.016 177.882 176.870 -0.006 0.000 1.270 241 L CA 0.610 55.447 54.840 -0.005 0.000 0.822 241 L CB 0.213 42.270 42.059 -0.003 0.000 1.091 241 L HN 0.217 nan 8.230 nan 0.000 0.546 242 S N -1.080 114.614 115.700 -0.010 0.000 2.556 242 S HA 0.711 5.180 4.470 -0.000 0.000 0.280 242 S C -0.576 174.013 174.600 -0.019 0.000 1.141 242 S CA 0.121 58.314 58.200 -0.011 0.000 0.883 242 S CB 1.445 64.639 63.200 -0.009 0.000 1.103 242 S HN 1.280 nan 8.310 nan 0.000 0.453 243 G N 3.625 112.414 108.800 -0.019 0.000 2.288 243 G HA2 0.189 4.149 3.960 -0.000 0.000 0.227 243 G HA3 0.189 4.149 3.960 -0.000 0.000 0.227 243 G C -1.646 173.234 174.900 -0.032 0.000 1.339 243 G CA 0.140 45.221 45.100 -0.031 0.000 1.057 243 G HN 1.001 nan 8.290 nan 0.000 0.470 244 D N -0.387 119.976 120.400 -0.060 0.000 2.549 244 D HA 0.517 5.157 4.640 -0.000 0.000 0.270 244 D C 1.744 177.993 176.300 -0.085 0.000 1.181 244 D CA -0.344 53.618 54.000 -0.063 0.000 1.070 244 D CB 1.482 42.230 40.800 -0.088 0.000 1.154 244 D HN 0.663 nan 8.370 nan 0.000 0.602 245 L N 0.485 121.668 121.223 -0.066 0.000 1.990 245 L HA -0.206 4.133 4.340 -0.000 0.000 0.213 245 L C 2.385 179.140 176.870 -0.191 0.000 1.072 245 L CA 2.331 57.151 54.840 -0.033 0.000 0.755 245 L CB -1.106 41.008 42.059 0.091 0.000 0.889 245 L HN 0.737 nan 8.230 nan 0.000 0.432 246 E N -1.551 118.323 120.200 -0.542 0.000 2.130 246 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 246 E C 1.813 178.171 176.600 -0.404 0.000 0.998 246 E CA 1.855 57.757 56.400 -0.831 0.000 0.806 246 E CB -0.080 28.817 29.700 -1.338 0.000 0.738 246 E HN 0.643 nan 8.360 nan 0.000 0.459 247 T N 0.036 114.430 114.554 -0.266 0.000 2.857 247 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 247 T C 1.757 176.406 174.700 -0.086 0.000 1.048 247 T CA 1.036 63.045 62.100 -0.151 0.000 1.139 247 T CB -0.123 68.680 68.868 -0.108 0.000 0.874 247 T HN 0.321 nan 8.240 nan 0.000 0.455 248 A N 1.021 123.806 122.820 -0.058 0.000 2.014 248 A HA 0.178 4.498 4.320 -0.000 0.000 0.218 248 A C 2.096 179.701 177.584 0.033 0.000 1.163 248 A CA 0.781 52.820 52.037 0.004 0.000 0.652 248 A CB -0.631 18.394 19.000 0.042 0.000 0.808 248 A HN 0.473 nan 8.150 nan 0.000 0.449 249 L N -0.020 121.214 121.223 0.018 0.000 2.552 249 L HA -0.009 4.331 4.340 -0.000 0.000 0.227 249 L C 0.198 177.087 176.870 0.031 0.000 1.146 249 L CA 0.040 54.914 54.840 0.055 0.000 0.858 249 L CB -0.280 41.814 42.059 0.058 0.000 0.969 249 L HN 0.393 nan 8.230 nan 0.000 0.451 250 E N 0.492 120.691 120.200 -0.002 0.000 2.292 250 E HA 0.132 4.481 4.350 -0.000 0.000 0.265 250 E C 1.112 177.722 176.600 0.017 0.000 1.093 250 E CA 0.559 56.957 56.400 -0.003 0.000 0.922 250 E CB 0.268 29.954 29.700 -0.023 0.000 1.001 250 E HN 0.335 nan 8.360 nan 0.000 0.444 251 G N 2.774 111.588 108.800 0.023 0.000 2.184 251 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.264 251 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.264 251 G C 0.440 175.370 174.900 0.051 0.000 0.975 251 G CA -0.019 45.099 45.100 0.029 0.000 0.642 251 G HN 0.763 nan 8.290 nan 0.000 0.536 252 A N 0.214 123.074 122.820 0.066 0.000 2.477 252 A HA 0.525 4.845 4.320 -0.000 0.000 0.246 252 A C 1.165 178.815 177.584 0.109 0.000 1.078 252 A CA 0.846 52.947 52.037 0.106 0.000 0.770 252 A CB 0.304 19.383 19.000 0.132 0.000 1.011 252 A HN 0.279 nan 8.150 nan 0.000 0.494 253 D N 0.753 121.254 120.400 0.169 0.000 2.301 253 D HA 0.140 4.780 4.640 -0.000 0.000 0.206 253 D C -0.558 175.756 176.300 0.024 0.000 0.979 253 D CA 1.202 55.282 54.000 0.133 0.000 0.874 253 D CB 0.197 41.165 40.800 0.281 0.000 0.968 253 D HN 0.482 nan 8.370 nan 0.000 0.510 254 F N -0.118 119.878 119.950 0.076 0.000 2.588 254 F HA 0.400 4.926 4.527 -0.000 0.000 0.310 254 F C -0.852 175.009 175.800 0.101 0.000 1.082 254 F CA -1.325 56.700 58.000 0.041 0.000 0.929 254 F CB 2.068 41.084 39.000 0.027 0.000 1.254 254 F HN -0.324 nan 8.300 nan 0.000 0.455 255 F N 4.591 124.608 119.950 0.111 0.000 2.499 255 F HA 0.696 5.223 4.527 -0.000 0.000 0.333 255 F C -1.368 174.495 175.800 0.105 0.000 1.138 255 F CA -0.893 57.167 58.000 0.101 0.000 0.945 255 F CB 0.805 39.862 39.000 0.094 0.000 1.181 255 F HN 0.312 nan 8.300 nan 0.000 0.435 256 I N 6.336 126.568 120.570 -0.562 0.000 2.428 256 I HA 0.368 4.538 4.170 -0.000 0.000 0.279 256 I C 0.377 176.107 176.117 -0.645 0.000 1.040 256 I CA -0.621 60.473 61.300 -0.343 0.000 1.171 256 I CB 1.137 39.089 38.000 -0.080 0.000 1.312 256 I HN 0.791 nan 8.210 nan 0.000 0.470 257 G N 4.173 112.579 108.800 -0.656 0.000 2.332 257 G HA2 0.470 4.429 3.960 -0.000 0.000 0.310 257 G HA3 0.470 4.429 3.960 -0.000 0.000 0.310 257 G C -0.475 174.391 174.900 -0.056 0.000 1.123 257 G CA -0.247 44.631 45.100 -0.370 0.000 0.873 257 G HN 0.360 nan 8.290 nan 0.000 0.460 258 V N 2.261 122.158 119.914 -0.028 0.000 2.886 258 V HA 0.314 4.434 4.120 -0.000 0.000 0.368 258 V C 0.560 176.670 176.094 0.026 0.000 1.313 258 V CA 0.509 62.812 62.300 0.005 0.000 1.491 258 V CB -0.076 31.737 31.823 -0.016 0.000 1.345 258 V HN 0.955 nan 8.190 nan 0.000 0.646 259 S N 1.775 117.510 115.700 0.058 0.000 3.252 259 S HA 0.601 5.071 4.470 -0.000 0.000 0.175 259 S C 0.608 175.250 174.600 0.071 0.000 0.799 259 S CA -0.579 57.662 58.200 0.069 0.000 0.985 259 S CB 0.985 64.243 63.200 0.097 0.000 1.036 259 S HN 0.439 nan 8.310 nan 0.000 0.821 260 R N -0.122 120.432 120.500 0.091 0.000 2.905 260 R HA 0.677 5.016 4.340 -0.000 0.000 0.260 260 R C -0.389 175.961 176.300 0.083 0.000 1.086 260 R CA -0.549 55.596 56.100 0.075 0.000 0.978 260 R CB 1.532 31.872 30.300 0.067 0.000 1.215 260 R HN 0.608 nan 8.270 nan 0.000 0.480 261 G N 0.132 108.968 108.800 0.060 0.000 2.425 261 G HA2 0.179 4.139 3.960 -0.000 0.000 0.302 261 G HA3 0.179 4.139 3.960 -0.000 0.000 0.302 261 G C -0.393 174.524 174.900 0.029 0.000 1.159 261 G CA -0.366 44.763 45.100 0.049 0.000 0.865 261 G HN 0.729 nan 8.290 nan 0.000 0.515 262 N N -0.632 118.073 118.700 0.007 0.000 2.714 262 N HA -0.188 4.552 4.740 -0.000 0.000 0.253 262 N C 0.900 176.383 175.510 -0.044 0.000 1.024 262 N CA 1.253 54.282 53.050 -0.036 0.000 0.726 262 N CB -1.007 37.459 38.487 -0.035 0.000 0.908 262 N HN 0.839 nan 8.380 nan 0.000 0.542 263 I N -4.220 116.336 120.570 -0.023 0.000 4.227 263 I HA 0.276 4.445 4.170 -0.000 0.000 0.334 263 I C 0.446 176.527 176.117 -0.061 0.000 1.341 263 I CA -0.145 61.159 61.300 0.008 0.000 1.123 263 I CB 0.492 38.555 38.000 0.104 0.000 1.097 263 I HN 0.041 nan 8.210 nan 0.000 0.399 264 L N 3.576 124.693 121.223 -0.176 0.000 2.262 264 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 264 L C -0.308 176.193 176.870 -0.616 0.000 1.035 264 L CA -0.467 54.168 54.840 -0.342 0.000 0.820 264 L CB 0.779 42.615 42.059 -0.372 0.000 1.204 264 L HN 0.120 nan 8.230 nan 0.000 0.424 265 K N 7.283 126.888 120.400 -1.325 0.000 2.349 265 K HA 0.166 4.486 4.320 -0.000 0.000 0.288 265 K C -1.459 174.676 176.600 -0.774 0.000 1.058 265 K CA -1.509 54.043 56.287 -1.226 0.000 0.953 265 K CB 0.918 32.316 32.500 -1.836 0.000 0.997 265 K HN 0.454 nan 8.250 nan 0.000 0.477 266 P HA -0.254 nan 4.420 nan 0.000 0.219 266 P C 0.556 177.758 177.300 -0.164 0.000 1.151 266 P CA 1.468 64.427 63.100 -0.236 0.000 0.850 266 P CB 0.405 31.999 31.700 -0.177 0.000 0.784 267 E N -1.555 118.529 120.200 -0.193 0.000 2.285 267 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 267 E C 1.818 178.506 176.600 0.147 0.000 0.997 267 E CA 0.612 56.997 56.400 -0.026 0.000 0.845 267 E CB -0.537 29.168 29.700 0.009 0.000 0.782 267 E HN 0.423 nan 8.360 nan 0.000 0.491 268 W N 0.581 121.847 121.300 -0.058 0.000 2.519 268 W HA 0.069 4.729 4.660 -0.000 0.000 0.266 268 W C 1.955 178.436 176.519 -0.064 0.000 1.253 268 W CA -0.102 57.207 57.345 -0.060 0.000 1.274 268 W CB -0.940 28.471 29.460 -0.081 0.000 1.114 268 W HN 0.049 nan 8.180 nan 0.000 0.596 269 I N 0.637 121.281 120.570 0.124 0.000 2.286 269 I HA -0.288 3.881 4.170 -0.000 0.000 0.248 269 I C 2.003 178.146 176.117 0.044 0.000 1.115 269 I CA 1.412 62.741 61.300 0.048 0.000 1.392 269 I CB -0.557 37.439 38.000 -0.008 0.000 1.065 269 I HN -0.113 nan 8.210 nan 0.000 0.418 270 K N 0.893 121.321 120.400 0.047 0.000 2.515 270 K HA -0.077 4.243 4.320 -0.000 0.000 0.196 270 K C 1.522 178.144 176.600 0.036 0.000 1.038 270 K CA 0.658 56.965 56.287 0.033 0.000 0.967 270 K CB 0.045 32.562 32.500 0.029 0.000 0.780 270 K HN 0.340 nan 8.250 nan 0.000 0.483 271 K N 0.039 120.471 120.400 0.054 0.000 2.404 271 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 271 K C 0.387 177.004 176.600 0.029 0.000 1.023 271 K CA 0.206 56.515 56.287 0.037 0.000 1.094 271 K CB 0.321 32.842 32.500 0.036 0.000 0.841 271 K HN 0.118 nan 8.250 nan 0.000 0.523 272 M N 1.279 120.899 119.600 0.034 0.000 2.367 272 M HA 0.118 4.598 4.480 -0.000 0.000 0.339 272 M C 0.661 176.970 176.300 0.015 0.000 1.177 272 M CA -0.572 54.747 55.300 0.032 0.000 1.068 272 M CB 1.622 34.248 32.600 0.043 0.000 1.602 272 M HN -0.034 nan 8.290 nan 0.000 0.457 273 S N 1.590 117.299 115.700 0.014 0.000 2.622 273 S HA 0.074 4.543 4.470 -0.000 0.000 0.251 273 S C 0.189 174.777 174.600 -0.021 0.000 1.402 273 S CA -0.191 58.009 58.200 0.001 0.000 0.972 273 S CB 0.261 63.467 63.200 0.010 0.000 0.913 273 S HN 0.689 nan 8.310 nan 0.000 0.573 274 R N 1.118 121.597 120.500 -0.035 0.000 2.640 274 R HA 0.150 4.490 4.340 -0.000 0.000 0.270 274 R C 0.113 176.357 176.300 -0.093 0.000 1.024 274 R CA 0.650 56.712 56.100 -0.064 0.000 1.085 274 R CB -0.160 30.095 30.300 -0.075 0.000 0.963 274 R HN 0.714 nan 8.270 nan 0.000 0.426 275 K N 1.718 122.050 120.400 -0.113 0.000 4.007 275 K HA -0.147 4.172 4.320 -0.000 0.000 0.279 275 K C -2.342 174.226 176.600 -0.052 0.000 0.919 275 K CA 0.411 56.626 56.287 -0.121 0.000 0.800 275 K CB -0.950 31.332 32.500 -0.365 0.000 1.572 275 K HN 0.522 nan 8.250 nan 0.000 0.443 276 P HA 0.130 nan 4.420 nan 0.000 0.281 276 P C -0.147 177.083 177.300 -0.117 0.000 1.252 276 P CA -0.339 62.707 63.100 -0.089 0.000 0.778 276 P CB 1.225 32.910 31.700 -0.026 0.000 0.895 277 V N 5.415 125.125 119.914 -0.339 0.000 2.407 277 V HA 0.268 4.388 4.120 -0.000 0.000 0.278 277 V C 0.581 176.604 176.094 -0.120 0.000 1.037 277 V CA -0.394 61.700 62.300 -0.343 0.000 0.900 277 V CB 1.065 32.385 31.823 -0.838 0.000 0.983 277 V HN 0.410 nan 8.190 nan 0.000 0.459 278 I N 5.564 126.168 120.570 0.056 0.000 2.420 278 I HA 0.393 4.563 4.170 -0.000 0.000 0.282 278 I C -0.833 175.562 176.117 0.463 0.000 1.019 278 I CA -0.396 61.051 61.300 0.246 0.000 1.130 278 I CB 1.253 39.368 38.000 0.193 0.000 1.262 278 I HN 0.365 nan 8.210 nan 0.000 0.454 279 F N 4.863 124.961 119.950 0.247 0.000 2.313 279 F HA 0.456 4.983 4.527 -0.000 0.000 0.369 279 F C 0.864 176.763 175.800 0.166 0.000 1.109 279 F CA -1.564 56.528 58.000 0.152 0.000 1.132 279 F CB 1.310 40.372 39.000 0.103 0.000 1.291 279 F HN 0.498 nan 8.300 nan 0.000 0.496 280 A N 5.684 128.706 122.820 0.336 0.000 3.095 280 A HA 0.456 4.776 4.320 -0.000 0.000 0.301 280 A C 0.632 178.310 177.584 0.156 0.000 1.432 280 A CA -0.302 51.899 52.037 0.273 0.000 1.140 280 A CB -0.589 18.545 19.000 0.223 0.000 1.174 280 A HN 0.754 nan 8.150 nan 0.000 0.546 281 L N 0.932 122.226 121.223 0.119 0.000 2.682 281 L HA 0.158 4.498 4.340 -0.000 0.000 0.240 281 L C 1.197 178.094 176.870 0.045 0.000 1.178 281 L CA -0.004 54.865 54.840 0.049 0.000 0.970 281 L CB -0.616 41.449 42.059 0.010 0.000 1.179 281 L HN 0.649 nan 8.230 nan 0.000 0.435 282 A N 1.321 124.183 122.820 0.071 0.000 2.327 282 A HA 0.463 4.783 4.320 -0.000 0.000 0.283 282 A C -0.053 177.560 177.584 0.049 0.000 1.127 282 A CA -0.440 51.632 52.037 0.058 0.000 0.810 282 A CB 0.459 19.505 19.000 0.077 0.000 1.066 282 A HN 0.466 nan 8.150 nan 0.000 0.492 283 N N 1.760 120.480 118.700 0.034 0.000 2.319 283 N HA 0.633 5.373 4.740 -0.000 0.000 0.305 283 N C -1.711 173.815 175.510 0.026 0.000 1.103 283 N CA -1.451 51.616 53.050 0.028 0.000 0.815 283 N CB 1.566 40.063 38.487 0.016 0.000 1.288 283 N HN 0.228 nan 8.380 nan 0.000 0.493 284 P HA 0.100 nan 4.420 nan 0.000 0.230 284 P C -0.577 176.748 177.300 0.042 0.000 1.168 284 P CA 0.236 63.353 63.100 0.028 0.000 0.793 284 P CB 0.460 32.172 31.700 0.021 0.000 0.851 285 V N 3.235 123.174 119.914 0.041 0.000 2.364 285 V HA 0.265 4.385 4.120 -0.000 0.000 0.272 285 V C -2.341 173.785 176.094 0.054 0.000 1.036 285 V CA -1.926 60.401 62.300 0.045 0.000 0.880 285 V CB 0.965 32.807 31.823 0.033 0.000 0.991 285 V HN -0.012 nan 8.190 nan 0.000 0.460 286 P HA 0.153 nan 4.420 nan 0.000 0.269 286 P C 0.655 178.001 177.300 0.078 0.000 1.209 286 P CA -0.159 62.988 63.100 0.078 0.000 0.776 286 P CB 0.821 32.565 31.700 0.073 0.000 0.876 287 E N 1.408 121.687 120.200 0.131 0.000 2.197 287 E HA -0.159 4.191 4.350 -0.000 0.000 0.205 287 E C 0.787 177.409 176.600 0.036 0.000 1.029 287 E CA 1.455 57.939 56.400 0.139 0.000 0.828 287 E CB -0.212 29.679 29.700 0.318 0.000 0.737 287 E HN 0.400 nan 8.360 nan 0.000 0.464 288 I N -0.668 119.914 120.570 0.019 0.000 2.827 288 I HA 0.119 4.289 4.170 -0.000 0.000 0.298 288 I C -1.388 174.703 176.117 -0.043 0.000 1.235 288 I CA -1.101 60.167 61.300 -0.054 0.000 1.021 288 I CB 2.030 39.964 38.000 -0.109 0.000 1.259 288 I HN -0.222 nan 8.210 nan 0.000 0.427 289 D N 7.544 127.901 120.400 -0.072 0.000 2.458 289 D HA 0.131 4.771 4.640 -0.000 0.000 0.243 289 D C -1.816 174.412 176.300 -0.120 0.000 1.146 289 D CA -0.929 53.013 54.000 -0.097 0.000 0.877 289 D CB 1.433 42.174 40.800 -0.098 0.000 1.176 289 D HN 0.230 nan 8.370 nan 0.000 0.461 290 P HA -0.189 nan 4.420 nan 0.000 0.215 290 P C 0.949 178.165 177.300 -0.139 0.000 1.157 290 P CA 1.058 64.052 63.100 -0.177 0.000 0.874 290 P CB 0.210 31.703 31.700 -0.345 0.000 0.790 291 E N -0.483 119.616 120.200 -0.169 0.000 2.047 291 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 291 E C 1.790 178.347 176.600 -0.071 0.000 0.987 291 E CA 0.853 57.194 56.400 -0.099 0.000 0.799 291 E CB -1.305 28.343 29.700 -0.087 0.000 0.752 291 E HN -0.018 nan 8.360 nan 0.000 0.449 292 L N 0.211 121.386 121.223 -0.080 0.000 2.127 292 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 292 L C 2.045 178.876 176.870 -0.065 0.000 1.089 292 L CA 2.160 56.957 54.840 -0.071 0.000 0.757 292 L CB -0.950 41.058 42.059 -0.084 0.000 0.899 292 L HN 0.175 nan 8.230 nan 0.000 0.434 293 A N -0.670 122.113 122.820 -0.062 0.000 1.897 293 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 293 A C 2.420 179.990 177.584 -0.023 0.000 1.181 293 A CA 1.414 53.425 52.037 -0.044 0.000 0.620 293 A CB -0.437 18.546 19.000 -0.029 0.000 0.821 293 A HN 0.428 nan 8.150 nan 0.000 0.443 294 R N -0.209 120.278 120.500 -0.021 0.000 2.091 294 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 294 R C 2.137 178.435 176.300 -0.003 0.000 1.136 294 R CA 1.554 57.652 56.100 -0.004 0.000 0.959 294 R CB -0.187 30.108 30.300 -0.008 0.000 0.856 294 R HN 0.477 nan 8.270 nan 0.000 0.437 295 E N 0.257 120.446 120.200 -0.017 0.000 2.051 295 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 295 E C 1.877 178.467 176.600 -0.017 0.000 0.991 295 E CA 1.552 57.942 56.400 -0.017 0.000 0.799 295 E CB -0.358 29.326 29.700 -0.027 0.000 0.748 295 E HN 0.370 nan 8.360 nan 0.000 0.449 296 A N -0.083 122.721 122.820 -0.026 0.000 2.216 296 A HA 0.158 4.478 4.320 -0.000 0.000 0.214 296 A C 1.472 179.050 177.584 -0.011 0.000 1.160 296 A CA 1.359 53.380 52.037 -0.026 0.000 0.725 296 A CB -0.192 18.780 19.000 -0.047 0.000 0.784 296 A HN 0.312 nan 8.150 nan 0.000 0.472 297 G N -2.468 106.332 108.800 -0.000 0.000 2.189 297 G HA2 0.287 4.247 3.960 -0.000 0.000 0.113 297 G HA3 0.287 4.247 3.960 -0.000 0.000 0.113 297 G C 0.008 174.926 174.900 0.029 0.000 1.038 297 G CA -0.072 45.035 45.100 0.013 0.000 0.704 297 G HN 1.382 nan 8.290 nan 0.000 0.490 298 A N -0.121 122.720 122.820 0.036 0.000 2.289 298 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 298 A C 0.740 178.394 177.584 0.115 0.000 1.208 298 A CA -0.011 52.059 52.037 0.054 0.000 0.845 298 A CB 0.503 19.520 19.000 0.028 0.000 1.125 298 A HN 1.158 nan 8.150 nan 0.000 0.517 299 F N 3.061 122.981 119.950 -0.050 0.000 2.206 299 F HA 0.284 4.811 4.527 -0.000 0.000 0.298 299 F C 0.274 176.059 175.800 -0.025 0.000 1.090 299 F CA 0.613 58.584 58.000 -0.047 0.000 1.323 299 F CB 0.018 38.971 39.000 -0.078 0.000 1.028 299 F HN 0.411 nan 8.300 nan 0.000 0.492 300 I N 0.319 120.783 120.570 -0.177 0.000 2.722 300 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 300 I C -1.460 174.650 176.117 -0.012 0.000 1.161 300 I CA -0.964 60.201 61.300 -0.226 0.000 1.032 300 I CB 2.542 40.362 38.000 -0.301 0.000 1.244 300 I HN -0.462 nan 8.210 nan 0.000 0.421 301 V N 3.685 123.617 119.914 0.030 0.000 2.841 301 V HA 0.918 5.038 4.120 -0.000 0.000 0.310 301 V C -0.612 175.550 176.094 0.113 0.000 1.090 301 V CA -0.524 61.838 62.300 0.103 0.000 0.930 301 V CB 1.872 33.723 31.823 0.047 0.000 1.014 301 V HN 0.851 nan 8.190 nan 0.000 0.425 302 A N 2.363 125.279 122.820 0.161 0.000 2.549 302 A HA 0.987 5.306 4.320 -0.000 0.000 0.297 302 A C -0.390 177.218 177.584 0.040 0.000 1.061 302 A CA 0.006 52.062 52.037 0.032 0.000 0.690 302 A CB 2.258 21.150 19.000 -0.179 0.000 1.287 302 A HN 1.159 nan 8.150 nan 0.000 0.402 303 T N -2.029 112.532 114.554 0.011 0.000 2.742 303 T HA 0.660 5.010 4.350 -0.000 0.000 0.282 303 T C 0.929 175.624 174.700 -0.008 0.000 1.025 303 T CA 0.183 62.306 62.100 0.039 0.000 1.020 303 T CB 1.224 70.156 68.868 0.107 0.000 1.317 303 T HN 1.438 nan 8.240 nan 0.000 0.538 304 G N -0.519 108.287 108.800 0.010 0.000 2.777 304 G HA2 0.201 4.161 3.960 -0.000 0.000 0.211 304 G HA3 0.201 4.161 3.960 -0.000 0.000 0.211 304 G C 0.632 175.525 174.900 -0.012 0.000 1.149 304 G CA -0.299 44.792 45.100 -0.016 0.000 0.785 304 G HN 0.640 nan 8.290 nan 0.000 0.536 305 R N 0.222 120.730 120.500 0.014 0.000 2.549 305 R HA 0.362 4.702 4.340 -0.000 0.000 0.267 305 R C 1.103 177.383 176.300 -0.034 0.000 1.045 305 R CA 0.276 56.372 56.100 -0.008 0.000 1.115 305 R CB 1.175 31.476 30.300 0.003 0.000 1.121 305 R HN 0.187 nan 8.270 nan 0.000 0.543 306 S N -0.925 114.739 115.700 -0.060 0.000 2.556 306 S HA -0.054 4.416 4.470 -0.000 0.000 0.216 306 S C 1.077 175.604 174.600 -0.122 0.000 0.970 306 S CA -0.044 58.122 58.200 -0.057 0.000 0.912 306 S CB 0.179 63.366 63.200 -0.021 0.000 0.790 306 S HN 0.543 nan 8.310 nan 0.000 0.504 307 D N 2.131 122.388 120.400 -0.238 0.000 2.149 307 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 307 D C 0.353 176.224 176.300 -0.715 0.000 1.001 307 D CA 1.301 54.982 54.000 -0.532 0.000 0.849 307 D CB 0.056 40.393 40.800 -0.771 0.000 0.939 307 D HN 0.601 nan 8.370 nan 0.000 0.449 308 H N -1.726 117.346 119.070 0.003 0.000 2.908 308 H HA 0.383 4.939 4.556 -0.000 0.000 0.350 308 H C -2.080 173.245 175.328 -0.004 0.000 1.217 308 H CA -1.714 54.334 56.048 0.001 0.000 1.168 308 H CB 0.460 30.223 29.762 0.002 0.000 1.891 308 H HN -0.153 nan 8.280 nan 0.000 0.566 309 P HA -0.118 nan 4.420 nan 0.000 0.276 309 P C -0.346 176.967 177.300 0.022 0.000 1.264 309 P CA -0.127 62.999 63.100 0.044 0.000 0.815 309 P CB 0.207 31.927 31.700 0.034 0.000 1.121 310 N N -0.558 118.136 118.700 -0.010 0.000 2.664 310 N HA -0.231 4.509 4.740 -0.000 0.000 0.296 310 N C -0.222 175.246 175.510 -0.070 0.000 1.153 310 N CA 0.875 53.896 53.050 -0.047 0.000 0.765 310 N CB -0.858 37.597 38.487 -0.054 0.000 0.962 310 N HN 0.529 nan 8.380 nan 0.000 0.564 311 Q N 0.702 120.458 119.800 -0.074 0.000 2.278 311 Q HA 0.434 4.773 4.340 -0.000 0.000 0.257 311 Q C -0.859 175.062 176.000 -0.131 0.000 0.928 311 Q CA -0.653 55.098 55.803 -0.086 0.000 0.932 311 Q CB 1.008 29.704 28.738 -0.071 0.000 1.221 311 Q HN 0.236 nan 8.270 nan 0.000 0.434 312 V N 6.184 126.008 119.914 -0.149 0.000 2.311 312 V HA 0.393 4.513 4.120 -0.000 0.000 0.275 312 V C -0.489 175.529 176.094 -0.127 0.000 1.022 312 V CA -0.765 61.430 62.300 -0.175 0.000 0.830 312 V CB 0.575 32.246 31.823 -0.253 0.000 1.012 312 V HN 0.855 nan 8.190 nan 0.000 0.452 313 N N 3.752 122.377 118.700 -0.125 0.000 2.308 313 N HA 0.253 4.993 4.740 -0.000 0.000 0.283 313 N C 0.318 175.775 175.510 -0.088 0.000 1.105 313 N CA -0.833 52.160 53.050 -0.095 0.000 0.840 313 N CB 1.172 39.598 38.487 -0.102 0.000 1.633 313 N HN 0.233 nan 8.380 nan 0.000 0.476 314 N N 0.900 119.594 118.700 -0.010 0.000 2.132 314 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 314 N C 1.561 177.047 175.510 -0.040 0.000 1.015 314 N CA 0.787 53.886 53.050 0.083 0.000 0.864 314 N CB -0.344 38.304 38.487 0.269 0.000 1.006 314 N HN 0.537 nan 8.380 nan 0.000 0.430 315 L N 1.218 122.336 121.223 -0.176 0.000 2.211 315 L HA -0.118 4.222 4.340 -0.000 0.000 0.216 315 L C 1.954 178.479 176.870 -0.576 0.000 1.092 315 L CA 1.264 55.733 54.840 -0.618 0.000 0.767 315 L CB -0.525 41.215 42.059 -0.532 0.000 0.894 315 L HN 0.169 nan 8.230 nan 0.000 0.437 316 L N -1.683 119.320 121.223 -0.367 0.000 2.478 316 L HA -0.039 4.301 4.340 -0.000 0.000 0.223 316 L C 2.144 178.845 176.870 -0.282 0.000 1.140 316 L CA 0.695 55.322 54.840 -0.355 0.000 0.842 316 L CB -0.404 41.489 42.059 -0.277 0.000 0.953 316 L HN 0.407 nan 8.230 nan 0.000 0.452 317 A N -0.488 122.206 122.820 -0.211 0.000 1.988 317 A HA 0.016 4.336 4.320 -0.000 0.000 0.201 317 A C 1.813 179.358 177.584 -0.064 0.000 1.410 317 A CA 0.114 52.103 52.037 -0.080 0.000 0.832 317 A CB -0.436 18.591 19.000 0.045 0.000 0.981 317 A HN 0.326 nan 8.150 nan 0.000 0.492 318 F N 0.963 120.867 119.950 -0.076 0.000 2.171 318 F HA 0.084 4.611 4.527 -0.000 0.000 0.300 318 F C -0.810 174.893 175.800 -0.162 0.000 1.090 318 F CA 1.046 58.914 58.000 -0.220 0.000 1.293 318 F CB -2.101 36.829 39.000 -0.117 0.000 1.013 318 F HN 0.095 nan 8.300 nan 0.000 0.486 319 P HA -0.075 nan 4.420 nan 0.000 0.214 319 P C 2.088 179.434 177.300 0.077 0.000 1.163 319 P CA 2.545 65.562 63.100 -0.139 0.000 0.883 319 P CB -0.467 31.011 31.700 -0.369 0.000 0.788 320 G N -0.353 108.500 108.800 0.087 0.000 2.434 320 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.214 320 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.214 320 G C 1.552 176.542 174.900 0.150 0.000 1.202 320 G CA 0.658 45.854 45.100 0.159 0.000 0.788 320 G HN 0.187 nan 8.290 nan 0.000 0.539 321 I N 0.135 120.735 120.570 0.049 0.000 2.087 321 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 321 I C 2.793 178.915 176.117 0.008 0.000 1.054 321 I CA 1.923 63.221 61.300 -0.003 0.000 1.311 321 I CB -0.298 37.602 38.000 -0.167 0.000 1.024 321 I HN 0.183 nan 8.210 nan 0.000 0.402 322 M N 0.778 120.357 119.600 -0.034 0.000 2.106 322 M HA -0.252 4.228 4.480 -0.000 0.000 0.259 322 M C 2.179 178.554 176.300 0.125 0.000 1.068 322 M CA 1.891 57.218 55.300 0.046 0.000 1.100 322 M CB -0.462 32.272 32.600 0.223 0.000 1.351 322 M HN 0.037 nan 8.290 nan 0.000 0.404 323 K N -1.221 119.287 120.400 0.179 0.000 2.001 323 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 323 K C 1.948 178.744 176.600 0.326 0.000 1.048 323 K CA 1.538 57.943 56.287 0.198 0.000 0.932 323 K CB -0.739 31.814 32.500 0.090 0.000 0.715 323 K HN 0.450 nan 8.250 nan 0.000 0.437 324 G N 0.317 109.367 108.800 0.416 0.000 2.442 324 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 324 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 324 G C 1.541 176.531 174.900 0.151 0.000 1.141 324 G CA 0.978 46.252 45.100 0.291 0.000 0.763 324 G HN 0.452 nan 8.290 nan 0.000 0.554 325 A N 0.063 122.960 122.820 0.128 0.000 1.897 325 A HA 0.150 4.470 4.320 -0.000 0.000 0.215 325 A C 2.533 180.177 177.584 0.101 0.000 1.181 325 A CA 1.619 53.714 52.037 0.096 0.000 0.620 325 A CB -0.506 18.551 19.000 0.094 0.000 0.821 325 A HN 0.251 nan 8.150 nan 0.000 0.443 326 V N -0.005 119.984 119.914 0.126 0.000 2.626 326 V HA -0.216 3.904 4.120 -0.000 0.000 0.252 326 V C 2.373 178.555 176.094 0.147 0.000 1.067 326 V CA 2.216 64.602 62.300 0.143 0.000 1.081 326 V CB -0.570 31.335 31.823 0.137 0.000 0.686 326 V HN 0.762 nan 8.190 nan 0.000 0.468 327 E N 0.615 120.910 120.200 0.157 0.000 2.042 327 E HA -0.159 4.191 4.350 -0.000 0.000 0.189 327 E C 2.129 178.737 176.600 0.012 0.000 0.974 327 E CA 0.601 57.084 56.400 0.138 0.000 0.806 327 E CB -0.079 29.757 29.700 0.227 0.000 0.769 327 E HN 0.452 nan 8.360 nan 0.000 0.451 328 K N 0.960 121.370 120.400 0.017 0.000 2.643 328 K HA -0.066 4.253 4.320 -0.000 0.000 0.193 328 K C -0.225 176.344 176.600 -0.052 0.000 1.027 328 K CA 0.157 56.429 56.287 -0.026 0.000 1.033 328 K CB -0.187 32.306 32.500 -0.012 0.000 0.827 328 K HN 0.104 nan 8.250 nan 0.000 0.500 329 R N 0.590 121.039 120.500 -0.084 0.000 3.424 329 R HA -0.192 4.148 4.340 -0.000 0.000 0.247 329 R C -0.267 176.025 176.300 -0.012 0.000 1.000 329 R CA 0.830 56.862 56.100 -0.112 0.000 0.672 329 R CB -2.206 27.904 30.300 -0.315 0.000 1.042 329 R HN 0.375 nan 8.270 nan 0.000 0.470 330 S N -0.991 114.722 115.700 0.023 0.000 2.607 330 S HA 0.533 5.003 4.470 -0.000 0.000 0.303 330 S C 0.114 174.756 174.600 0.069 0.000 1.086 330 S CA -1.242 56.982 58.200 0.041 0.000 0.995 330 S CB 2.485 65.702 63.200 0.029 0.000 1.084 330 S HN 0.170 nan 8.310 nan 0.000 0.507 331 K N 0.693 121.136 120.400 0.072 0.000 2.234 331 K HA 0.258 4.577 4.320 -0.000 0.000 0.251 331 K C -0.400 176.259 176.600 0.098 0.000 1.011 331 K CA -0.018 56.322 56.287 0.088 0.000 0.889 331 K CB 0.155 32.702 32.500 0.077 0.000 1.011 331 K HN 0.573 nan 8.250 nan 0.000 0.505 332 I N 2.388 123.033 120.570 0.125 0.000 2.297 332 I HA 0.034 4.203 4.170 -0.000 0.000 0.291 332 I C 0.643 176.838 176.117 0.129 0.000 1.033 332 I CA -0.336 61.054 61.300 0.151 0.000 1.253 332 I CB 0.863 39.003 38.000 0.233 0.000 1.396 332 I HN 0.683 nan 8.210 nan 0.000 0.476 333 T N 1.697 116.313 114.554 0.103 0.000 2.944 333 T HA 0.271 4.620 4.350 -0.000 0.000 0.284 333 T C 0.922 175.664 174.700 0.070 0.000 1.010 333 T CA -0.837 61.307 62.100 0.073 0.000 1.025 333 T CB 2.130 71.027 68.868 0.048 0.000 1.079 333 T HN 0.566 nan 8.240 nan 0.000 0.516 334 K N 0.542 120.957 120.400 0.026 0.000 2.209 334 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 334 K C 1.984 178.583 176.600 -0.003 0.000 1.048 334 K CA 1.290 57.563 56.287 -0.023 0.000 0.940 334 K CB -0.245 32.201 32.500 -0.091 0.000 0.729 334 K HN 0.655 nan 8.250 nan 0.000 0.451 335 N N -0.077 118.631 118.700 0.013 0.000 2.106 335 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 335 N C 1.882 177.420 175.510 0.047 0.000 1.029 335 N CA 1.283 54.345 53.050 0.020 0.000 0.848 335 N CB -0.024 38.472 38.487 0.015 0.000 1.007 335 N HN 0.160 nan 8.380 nan 0.000 0.423 336 M N 0.891 120.529 119.600 0.062 0.000 2.065 336 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 336 M C 2.147 178.516 176.300 0.116 0.000 1.069 336 M CA 1.483 56.831 55.300 0.079 0.000 1.110 336 M CB -0.523 32.130 32.600 0.089 0.000 1.328 336 M HN 0.169 nan 8.290 nan 0.000 0.405 337 L N 0.112 121.431 121.223 0.160 0.000 2.043 337 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 337 L C 2.425 179.440 176.870 0.242 0.000 1.075 337 L CA 1.333 56.322 54.840 0.249 0.000 0.752 337 L CB -0.759 41.508 42.059 0.346 0.000 0.891 337 L HN 0.383 nan 8.230 nan 0.000 0.432 338 L N -1.113 120.209 121.223 0.164 0.000 2.141 338 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 338 L C 2.672 179.607 176.870 0.109 0.000 1.094 338 L CA 0.864 55.788 54.840 0.140 0.000 0.763 338 L CB -0.425 41.670 42.059 0.060 0.000 0.908 338 L HN 0.220 nan 8.230 nan 0.000 0.437 339 S N 0.189 115.939 115.700 0.084 0.000 2.382 339 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 339 S C 2.169 176.807 174.600 0.063 0.000 1.027 339 S CA 1.192 59.428 58.200 0.060 0.000 0.991 339 S CB -0.226 62.999 63.200 0.043 0.000 0.823 339 S HN 0.505 nan 8.310 nan 0.000 0.469 340 A N 0.995 123.865 122.820 0.083 0.000 2.014 340 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 340 A C 2.249 179.873 177.584 0.065 0.000 1.163 340 A CA 0.918 52.997 52.037 0.070 0.000 0.652 340 A CB -0.613 18.441 19.000 0.089 0.000 0.808 340 A HN 0.338 nan 8.150 nan 0.000 0.449 341 V N 0.215 120.188 119.914 0.098 0.000 2.270 341 V HA -0.201 3.918 4.120 -0.000 0.000 0.245 341 V C 2.572 178.708 176.094 0.069 0.000 1.043 341 V CA 2.057 64.413 62.300 0.094 0.000 1.014 341 V CB -0.707 31.207 31.823 0.153 0.000 0.645 341 V HN 0.497 nan 8.190 nan 0.000 0.447 342 E N 0.580 120.822 120.200 0.070 0.000 2.023 342 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 342 E C 2.416 179.035 176.600 0.033 0.000 1.003 342 E CA 1.638 58.069 56.400 0.051 0.000 0.809 342 E CB -0.893 28.835 29.700 0.046 0.000 0.755 342 E HN 0.513 nan 8.360 nan 0.000 0.449 343 A N 1.696 124.533 122.820 0.028 0.000 1.909 343 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 343 A C 2.404 179.987 177.584 -0.003 0.000 1.223 343 A CA 2.186 54.231 52.037 0.014 0.000 0.658 343 A CB -1.035 17.975 19.000 0.016 0.000 0.831 343 A HN 0.246 nan 8.150 nan 0.000 0.462 344 I N -0.723 119.841 120.570 -0.010 0.000 2.142 344 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 344 I C 3.049 179.153 176.117 -0.021 0.000 1.078 344 I CA 1.127 62.405 61.300 -0.037 0.000 1.343 344 I CB -0.607 37.364 38.000 -0.048 0.000 1.046 344 I HN 0.405 nan 8.210 nan 0.000 0.405 345 A N 1.886 124.708 122.820 0.005 0.000 1.892 345 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 345 A C 2.215 179.805 177.584 0.010 0.000 1.188 345 A CA 2.265 54.312 52.037 0.016 0.000 0.631 345 A CB -0.788 18.236 19.000 0.040 0.000 0.822 345 A HN 0.604 nan 8.150 nan 0.000 0.447 346 R N -0.623 119.883 120.500 0.010 0.000 2.325 346 R HA 0.248 4.588 4.340 -0.000 0.000 0.214 346 R C 0.356 176.657 176.300 0.002 0.000 0.961 346 R CA 0.936 57.042 56.100 0.009 0.000 1.086 346 R CB -0.364 29.944 30.300 0.013 0.000 1.037 346 R HN 0.162 nan 8.270 nan 0.000 0.493 347 S N 0.863 116.557 115.700 -0.009 0.000 2.677 347 S HA 0.192 4.661 4.470 -0.000 0.000 0.246 347 S C -0.328 174.263 174.600 -0.015 0.000 1.005 347 S CA 0.002 58.192 58.200 -0.016 0.000 1.062 347 S CB -0.595 62.582 63.200 -0.038 0.000 0.778 347 S HN 0.650 nan 8.310 nan 0.000 0.461 348 C N -0.461 118.836 119.300 -0.006 0.000 2.969 348 C HA 0.533 4.993 4.460 -0.000 0.000 0.338 348 C C -1.579 173.413 174.990 0.002 0.000 1.217 348 C CA -1.193 57.823 59.018 -0.003 0.000 1.146 348 C CB 0.657 28.391 27.740 -0.010 0.000 1.366 348 C HN 0.269 nan 8.230 nan 0.000 0.488 349 E N 3.165 123.368 120.200 0.005 0.000 2.115 349 E HA 0.639 4.989 4.350 -0.000 0.000 0.282 349 E C -2.134 174.471 176.600 0.007 0.000 0.987 349 E CA -1.641 54.764 56.400 0.009 0.000 0.797 349 E CB 1.056 30.762 29.700 0.011 0.000 1.086 349 E HN 0.653 nan 8.360 nan 0.000 0.397 350 P HA 0.015 nan 4.420 nan 0.000 0.265 350 P C -1.039 176.263 177.300 0.003 0.000 1.193 350 P CA 0.240 63.344 63.100 0.006 0.000 0.765 350 P CB 0.453 32.162 31.700 0.015 0.000 0.823 351 E N 2.386 122.578 120.200 -0.013 0.000 2.372 351 E HA 0.310 4.660 4.350 -0.000 0.000 0.279 351 E C -2.797 173.764 176.600 -0.065 0.000 0.946 351 E CA -2.308 54.078 56.400 -0.024 0.000 0.769 351 E CB 0.894 30.588 29.700 -0.008 0.000 1.230 351 E HN -0.041 nan 8.360 nan 0.000 0.442 352 P HA -0.272 nan 4.420 nan 0.000 0.222 352 P C 0.595 177.825 177.300 -0.117 0.000 1.157 352 P CA 1.570 64.547 63.100 -0.205 0.000 0.905 352 P CB 0.194 31.769 31.700 -0.208 0.000 0.792 353 E N -2.093 118.069 120.200 -0.062 0.000 2.474 353 E HA 0.077 4.426 4.350 -0.000 0.000 0.195 353 E C 0.756 177.342 176.600 -0.024 0.000 1.039 353 E CA 0.164 56.544 56.400 -0.033 0.000 0.881 353 E CB 0.177 29.868 29.700 -0.015 0.000 0.970 353 E HN 0.245 nan 8.360 nan 0.000 0.486 354 R N 1.401 121.884 120.500 -0.029 0.000 2.984 354 R HA 0.171 4.511 4.340 -0.000 0.000 0.252 354 R C 0.731 177.017 176.300 -0.024 0.000 1.842 354 R CA 0.065 56.151 56.100 -0.022 0.000 1.389 354 R CB -0.187 30.106 30.300 -0.012 0.000 1.454 354 R HN 0.084 nan 8.270 nan 0.000 0.578 355 I N 0.950 121.504 120.570 -0.026 0.000 2.852 355 I HA 0.258 4.428 4.170 -0.000 0.000 0.264 355 I C 0.540 176.649 176.117 -0.013 0.000 1.179 355 I CA 0.323 61.616 61.300 -0.010 0.000 1.480 355 I CB 0.152 38.163 38.000 0.018 0.000 1.111 355 I HN 0.271 nan 8.210 nan 0.000 0.441 356 I N -1.596 118.953 120.570 -0.036 0.000 2.994 356 I HA 0.659 4.828 4.170 -0.000 0.000 0.306 356 I C -2.876 173.208 176.117 -0.054 0.000 1.195 356 I CA -2.299 58.972 61.300 -0.049 0.000 1.001 356 I CB 1.856 39.811 38.000 -0.075 0.000 1.244 356 I HN -0.268 nan 8.210 nan 0.000 0.437 357 P HA 0.302 nan 4.420 nan 0.000 0.277 357 P C -0.973 176.282 177.300 -0.075 0.000 1.276 357 P CA -0.067 62.999 63.100 -0.056 0.000 0.788 357 P CB 0.613 32.277 31.700 -0.061 0.000 1.114 358 E N -1.071 119.101 120.200 -0.047 0.000 2.254 358 E HA 0.444 4.794 4.350 -0.000 0.000 0.261 358 E C 1.214 177.730 176.600 -0.141 0.000 1.051 358 E CA -0.603 55.758 56.400 -0.064 0.000 0.902 358 E CB 0.076 29.804 29.700 0.046 0.000 1.168 358 E HN 0.372 nan 8.360 nan 0.000 0.423 359 A N 0.523 123.171 122.820 -0.287 0.000 2.019 359 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 359 A C 1.310 178.740 177.584 -0.257 0.000 1.164 359 A CA 1.236 53.018 52.037 -0.425 0.000 0.644 359 A CB -0.624 17.965 19.000 -0.686 0.000 0.805 359 A HN 0.562 nan 8.150 nan 0.000 0.449 360 F N 0.297 120.298 119.950 0.085 0.000 2.661 360 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 360 F C 0.845 176.742 175.800 0.161 0.000 1.137 360 F CA -0.212 57.907 58.000 0.197 0.000 1.454 360 F CB -0.142 38.945 39.000 0.144 0.000 1.103 360 F HN 0.106 nan 8.300 nan 0.000 0.577 361 D N 1.232 121.758 120.400 0.211 0.000 2.398 361 D HA -0.022 4.618 4.640 -0.000 0.000 0.250 361 D C 1.503 177.892 176.300 0.148 0.000 1.287 361 D CA 0.117 54.196 54.000 0.131 0.000 0.992 361 D CB 0.366 41.187 40.800 0.035 0.000 1.071 361 D HN -0.039 nan 8.370 nan 0.000 0.514 362 M N 2.445 122.181 119.600 0.226 0.000 2.255 362 M HA -0.196 4.284 4.480 -0.000 0.000 0.259 362 M C 1.778 178.182 176.300 0.172 0.000 1.071 362 M CA 1.103 56.564 55.300 0.268 0.000 1.074 362 M CB -0.536 32.174 32.600 0.183 0.000 1.384 362 M HN 0.284 nan 8.290 nan 0.000 0.415 363 K N -0.133 120.323 120.400 0.093 0.000 2.147 363 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 363 K C 2.051 178.662 176.600 0.017 0.000 1.049 363 K CA 0.988 57.309 56.287 0.056 0.000 0.936 363 K CB -0.471 32.050 32.500 0.035 0.000 0.722 363 K HN 0.284 nan 8.250 nan 0.000 0.446 364 V N 1.101 120.977 119.914 -0.062 0.000 2.261 364 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 364 V C 2.209 178.197 176.094 -0.176 0.000 1.047 364 V CA 1.663 63.856 62.300 -0.178 0.000 1.015 364 V CB -0.730 30.880 31.823 -0.354 0.000 0.642 364 V HN 0.346 nan 8.190 nan 0.000 0.446 365 H N -0.324 118.745 119.070 -0.000 0.000 2.457 365 H HA -0.075 4.481 4.556 -0.000 0.000 0.297 365 H C 2.270 177.646 175.328 0.080 0.000 1.092 365 H CA 1.477 57.532 56.048 0.011 0.000 1.309 365 H CB -0.129 29.641 29.762 0.013 0.000 1.382 365 H HN 0.345 nan 8.280 nan 0.000 0.535 366 L N 0.385 121.719 121.223 0.184 0.000 2.131 366 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 366 L C 2.064 179.035 176.870 0.167 0.000 1.087 366 L CA 0.471 55.434 54.840 0.204 0.000 0.767 366 L CB -0.167 41.985 42.059 0.154 0.000 0.917 366 L HN 0.186 nan 8.230 nan 0.000 0.441 367 N N -0.108 118.644 118.700 0.087 0.000 2.188 367 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 367 N C 1.860 177.399 175.510 0.049 0.000 1.018 367 N CA 1.114 54.193 53.050 0.048 0.000 0.858 367 N CB -0.265 38.231 38.487 0.014 0.000 0.989 367 N HN 0.112 nan 8.380 nan 0.000 0.426 368 V N 0.823 120.771 119.914 0.057 0.000 2.307 368 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 368 V C 2.121 178.285 176.094 0.118 0.000 1.045 368 V CA 1.294 63.631 62.300 0.062 0.000 1.024 368 V CB -0.834 31.011 31.823 0.036 0.000 0.651 368 V HN 0.224 nan 8.190 nan 0.000 0.449 369 Y N 1.553 121.877 120.300 0.039 0.000 2.165 369 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 369 Y C 2.625 178.549 175.900 0.040 0.000 1.155 369 Y CA 2.259 60.389 58.100 0.050 0.000 1.164 369 Y CB -0.856 37.645 38.460 0.068 0.000 0.978 369 Y HN 0.189 nan 8.280 nan 0.000 0.513 370 T N 0.780 115.274 114.554 -0.100 0.000 2.708 370 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 370 T C 2.095 176.709 174.700 -0.143 0.000 1.037 370 T CA 1.644 63.622 62.100 -0.204 0.000 1.146 370 T CB -0.794 68.042 68.868 -0.055 0.000 0.865 370 T HN 0.514 nan 8.240 nan 0.000 0.435 371 A N 1.016 123.803 122.820 -0.055 0.000 1.841 371 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 371 A C 2.537 180.101 177.584 -0.032 0.000 1.199 371 A CA 1.836 53.856 52.037 -0.028 0.000 0.621 371 A CB -1.227 17.777 19.000 0.006 0.000 0.835 371 A HN 0.335 nan 8.150 nan 0.000 0.445 372 V N 0.410 120.318 119.914 -0.010 0.000 2.380 372 V HA -0.330 3.790 4.120 -0.000 0.000 0.251 372 V C 2.526 178.601 176.094 -0.031 0.000 1.063 372 V CA 2.580 64.885 62.300 0.009 0.000 1.055 372 V CB -0.800 31.053 31.823 0.051 0.000 0.657 372 V HN 0.650 nan 8.190 nan 0.000 0.455 373 K N 0.258 120.586 120.400 -0.120 0.000 1.984 373 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 373 K C 2.184 178.721 176.600 -0.104 0.000 1.046 373 K CA 1.613 57.802 56.287 -0.164 0.000 0.934 373 K CB -0.649 31.615 32.500 -0.394 0.000 0.717 373 K HN 0.494 nan 8.250 nan 0.000 0.438 374 G N 0.518 109.255 108.800 -0.105 0.000 2.509 374 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.218 374 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.218 374 G C 0.431 175.310 174.900 -0.036 0.000 1.124 374 G CA 0.235 45.296 45.100 -0.066 0.000 0.776 374 G HN 0.254 nan 8.290 nan 0.000 0.547 375 S N 0.083 115.768 115.700 -0.025 0.000 2.606 375 S HA 0.544 5.014 4.470 -0.000 0.000 0.257 375 S C 0.980 175.581 174.600 0.001 0.000 1.327 375 S CA -0.260 57.938 58.200 -0.004 0.000 0.984 375 S CB 1.019 64.227 63.200 0.012 0.000 0.941 375 S HN 0.591 nan 8.310 nan 0.000 0.576 376 A N 0.000 122.825 122.820 0.009 0.000 2.254 376 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 376 A CA 0.000 52.044 52.037 0.011 0.000 0.836 376 A CB 0.000 19.007 19.000 0.012 0.000 0.831 376 A HN 0.000 nan 8.150 nan 0.000 0.486