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 3g4e_1_B DATA FIRST_RESID 3 DATA SEQUENCE SIKIECVLPE NCRCGESPVW EEVSNSLLFV DIPAKKVCRW DSFTKQVQRV DATA SEQUENCE TMDAPVSSVA LRQSGGYVAT IGTKFCALNW KEQSAVVLAT VDNDKKNNRF DATA SEQUENCE NDGKVDPAGR YFAGTMAEET APAVLERHQG ALYSLFPDHH VKKYFDQVDI DATA SEQUENCE SNGLDWSLDH KIFYYIDSLS YSVDAFDYDL QTGQISNRRS VYKLEKEEQI DATA SEQUENCE PDGMCIDAEG KLWVACYNGG RVIRLDPVTG KRLQTVKLPV DKTTSCCFGG DATA SEQUENCE KNYSEMYVTC ARDGMDPEGL LRQPEAGGIF KITGLGVKGI APYSYAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.592 174.600 -0.013 0.000 1.055 3 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 3 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 4 I N 2.763 123.326 120.570 -0.011 0.000 2.395 4 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 4 I C 0.074 176.174 176.117 -0.028 0.000 1.023 4 I CA 0.029 61.317 61.300 -0.020 0.000 1.350 4 I CB 1.149 39.143 38.000 -0.011 0.000 1.409 4 I HN 0.100 nan 8.210 nan 0.000 0.507 5 K N 7.224 127.599 120.400 -0.041 0.000 2.244 5 K HA 0.651 4.970 4.320 -0.000 0.000 0.260 5 K C -1.231 175.339 176.600 -0.050 0.000 0.951 5 K CA -0.566 55.697 56.287 -0.040 0.000 0.826 5 K CB 1.220 33.696 32.500 -0.040 0.000 1.108 5 K HN 0.516 nan 8.250 nan 0.000 0.433 6 I N 4.771 125.324 120.570 -0.029 0.000 2.389 6 I HA 0.243 4.412 4.170 -0.000 0.000 0.288 6 I C -0.425 175.721 176.117 0.050 0.000 0.999 6 I CA -0.535 60.761 61.300 -0.007 0.000 1.129 6 I CB 1.690 39.675 38.000 -0.024 0.000 1.288 6 I HN 0.657 nan 8.210 nan 0.000 0.444 7 E N 4.837 125.069 120.200 0.054 0.000 2.367 7 E HA 0.372 4.722 4.350 -0.000 0.000 0.273 7 E C -1.468 175.087 176.600 -0.075 0.000 0.903 7 E CA -0.906 55.510 56.400 0.027 0.000 0.764 7 E CB 2.267 31.946 29.700 -0.036 0.000 1.252 7 E HN 0.510 nan 8.360 nan 0.000 0.446 8 C N 2.878 122.030 119.300 -0.248 0.000 2.373 8 C HA 0.287 4.747 4.460 -0.000 0.000 0.354 8 C C 1.482 176.226 174.990 -0.410 0.000 1.249 8 C CA -0.102 58.501 59.018 -0.691 0.000 1.784 8 C CB -0.823 26.433 27.740 -0.807 0.000 2.408 8 C HN 0.631 nan 8.230 nan 0.000 0.542 9 V N 4.115 123.770 119.914 -0.432 0.000 3.354 9 V HA 0.329 4.449 4.120 -0.000 0.000 0.258 9 V C 0.166 176.017 176.094 -0.406 0.000 1.159 9 V CA 0.582 62.688 62.300 -0.324 0.000 1.125 9 V CB -0.384 31.246 31.823 -0.321 0.000 0.774 9 V HN 0.654 nan 8.190 nan 0.000 0.464 10 L N 2.388 123.310 121.223 -0.501 0.000 2.611 10 L HA 0.614 4.954 4.340 -0.000 0.000 0.263 10 L C -2.989 173.680 176.870 -0.335 0.000 0.969 10 L CA -1.490 53.103 54.840 -0.412 0.000 0.894 10 L CB 2.310 44.003 42.059 -0.609 0.000 1.229 10 L HN -0.069 nan 8.230 nan 0.000 0.416 11 P HA 0.194 nan 4.420 nan 0.000 0.225 11 P C 0.030 177.275 177.300 -0.093 0.000 1.813 11 P CA -0.073 62.924 63.100 -0.172 0.000 1.013 11 P CB 0.795 32.423 31.700 -0.120 0.000 1.961 12 E N 2.295 122.438 120.200 -0.094 0.000 2.427 12 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 12 E C 0.273 176.889 176.600 0.027 0.000 1.028 12 E CA 0.272 56.675 56.400 0.005 0.000 0.864 12 E CB -0.554 29.188 29.700 0.070 0.000 0.813 12 E HN 0.061 nan 8.360 nan 0.000 0.514 13 N N -0.490 118.211 118.700 0.001 0.000 2.740 13 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 13 N C -1.129 174.411 175.510 0.050 0.000 1.062 13 N CA 0.872 53.936 53.050 0.024 0.000 0.704 13 N CB -2.439 36.062 38.487 0.023 0.000 0.968 13 N HN 0.221 nan 8.380 nan 0.000 0.547 14 C N 0.247 119.586 119.300 0.064 0.000 2.611 14 C HA 0.031 4.491 4.460 -0.000 0.000 0.416 14 C C 2.286 177.325 174.990 0.082 0.000 1.366 14 C CA -0.376 58.699 59.018 0.095 0.000 1.761 14 C CB 0.198 28.010 27.740 0.121 0.000 2.619 14 C HN 0.436 nan 8.230 nan 0.000 0.606 15 R N 0.870 121.418 120.500 0.080 0.000 2.073 15 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 15 R C 0.770 177.122 176.300 0.087 0.000 1.134 15 R CA 1.367 57.510 56.100 0.073 0.000 0.952 15 R CB -0.017 30.320 30.300 0.061 0.000 0.850 15 R HN 0.751 nan 8.270 nan 0.000 0.433 16 C N 1.069 120.426 119.300 0.096 0.000 3.296 16 C HA 0.407 4.867 4.460 -0.000 0.000 0.317 16 C C 0.209 175.271 174.990 0.120 0.000 1.040 16 C CA -1.028 58.053 59.018 0.104 0.000 1.352 16 C CB 0.002 27.790 27.740 0.081 0.000 1.797 16 C HN 0.531 nan 8.230 nan 0.000 0.552 17 G N 3.545 112.421 108.800 0.127 0.000 2.441 17 G HA2 0.541 4.500 3.960 -0.000 0.000 0.243 17 G HA3 0.541 4.500 3.960 -0.000 0.000 0.243 17 G C -0.457 174.527 174.900 0.140 0.000 1.281 17 G CA 0.509 45.700 45.100 0.152 0.000 0.854 17 G HN 0.732 nan 8.290 nan 0.000 0.560 18 E N -0.152 120.159 120.200 0.185 0.000 2.447 18 E HA 0.356 4.705 4.350 -0.000 0.000 0.279 18 E C -0.038 176.676 176.600 0.191 0.000 1.053 18 E CA -0.530 55.963 56.400 0.155 0.000 0.840 18 E CB 1.545 31.321 29.700 0.127 0.000 1.409 18 E HN 0.609 nan 8.360 nan 0.000 0.461 19 S N 1.110 116.908 115.700 0.163 0.000 3.550 19 S HA -0.107 4.363 4.470 -0.000 0.000 0.372 19 S C -2.433 172.285 174.600 0.196 0.000 0.966 19 S CA 0.312 58.617 58.200 0.174 0.000 1.229 19 S CB -0.891 62.410 63.200 0.168 0.000 0.917 19 S HN 0.205 nan 8.310 nan 0.000 0.496 20 P HA 0.386 nan 4.420 nan 0.000 0.271 20 P C -0.378 177.042 177.300 0.199 0.000 1.220 20 P CA -0.107 63.114 63.100 0.203 0.000 0.768 20 P CB 1.559 33.353 31.700 0.156 0.000 0.848 21 V N 5.522 125.552 119.914 0.194 0.000 2.686 21 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 21 V C -1.437 174.794 176.094 0.229 0.000 1.065 21 V CA -0.928 61.491 62.300 0.199 0.000 0.894 21 V CB 1.959 33.861 31.823 0.132 0.000 1.004 21 V HN 0.639 nan 8.190 nan 0.000 0.424 22 W N 6.067 127.432 121.300 0.108 0.000 2.338 22 W HA 0.481 5.141 4.660 -0.000 0.000 0.307 22 W C -0.303 176.270 176.519 0.090 0.000 1.167 22 W CA -0.485 56.912 57.345 0.088 0.000 1.208 22 W CB 1.599 31.165 29.460 0.176 0.000 1.228 22 W HN 0.820 nan 8.180 nan 0.000 0.499 23 E N 4.627 124.457 120.200 -0.616 0.000 2.042 23 E HA -0.016 4.334 4.350 -0.000 0.000 0.260 23 E C 1.198 177.427 176.600 -0.618 0.000 0.975 23 E CA -0.064 56.079 56.400 -0.427 0.000 0.799 23 E CB 0.653 30.159 29.700 -0.323 0.000 1.131 23 E HN 0.667 nan 8.360 nan 0.000 0.423 24 E N 2.745 122.793 120.200 -0.252 0.000 2.268 24 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 24 E C 1.488 178.030 176.600 -0.096 0.000 0.995 24 E CA 1.288 57.659 56.400 -0.048 0.000 0.836 24 E CB -0.166 29.713 29.700 0.298 0.000 0.763 24 E HN 0.420 nan 8.360 nan 0.000 0.491 25 V N -0.076 119.769 119.914 -0.115 0.000 3.141 25 V HA -0.024 4.096 4.120 -0.000 0.000 0.265 25 V C 1.923 177.917 176.094 -0.167 0.000 1.126 25 V CA 1.297 63.533 62.300 -0.106 0.000 1.141 25 V CB -0.253 31.519 31.823 -0.086 0.000 0.743 25 V HN 0.387 nan 8.190 nan 0.000 0.492 26 S N -1.543 114.008 115.700 -0.248 0.000 2.733 26 S HA 0.235 4.705 4.470 -0.000 0.000 0.247 26 S C 0.456 174.841 174.600 -0.358 0.000 1.043 26 S CA 0.218 58.251 58.200 -0.280 0.000 1.066 26 S CB -0.918 62.123 63.200 -0.265 0.000 1.045 26 S HN 0.604 nan 8.310 nan 0.000 0.586 27 N N 1.163 119.615 118.700 -0.413 0.000 2.725 27 N HA -0.140 4.600 4.740 -0.000 0.000 0.251 27 N C -1.015 174.061 175.510 -0.723 0.000 1.031 27 N CA 0.861 53.671 53.050 -0.400 0.000 0.720 27 N CB -1.189 37.301 38.487 0.005 0.000 0.930 27 N HN 0.425 nan 8.380 nan 0.000 0.543 28 S N -0.006 115.058 115.700 -1.060 0.000 2.566 28 S HA 0.680 5.150 4.470 -0.000 0.000 0.298 28 S C -0.643 173.465 174.600 -0.820 0.000 1.083 28 S CA -0.762 56.986 58.200 -0.753 0.000 0.978 28 S CB 2.339 65.258 63.200 -0.468 0.000 1.073 28 S HN 0.282 nan 8.310 nan 0.000 0.491 29 L N 2.767 123.854 121.223 -0.228 0.000 2.296 29 L HA 0.632 4.972 4.340 -0.000 0.000 0.286 29 L C -1.495 175.420 176.870 0.075 0.000 1.023 29 L CA -0.360 54.498 54.840 0.030 0.000 0.812 29 L CB 0.669 42.854 42.059 0.210 0.000 1.223 29 L HN 0.528 nan 8.230 nan 0.000 0.421 30 L N 5.858 127.079 121.223 -0.003 0.000 2.360 30 L HA 0.710 5.049 4.340 -0.000 0.000 0.271 30 L C -0.492 176.475 176.870 0.161 0.000 1.057 30 L CA -0.045 54.741 54.840 -0.091 0.000 0.803 30 L CB 1.443 43.320 42.059 -0.304 0.000 1.207 30 L HN 0.673 nan 8.230 nan 0.000 0.445 31 F N 0.115 120.045 119.950 -0.033 0.000 2.817 31 F HA 0.815 5.342 4.527 -0.000 0.000 0.317 31 F C -1.067 174.755 175.800 0.036 0.000 1.168 31 F CA -1.346 56.664 58.000 0.016 0.000 0.911 31 F CB 0.961 39.976 39.000 0.025 0.000 1.337 31 F HN 0.304 nan 8.300 nan 0.000 0.464 32 V N -1.173 118.871 119.914 0.218 0.000 3.046 32 V HA 0.779 4.899 4.120 -0.000 0.000 0.316 32 V C -1.796 174.431 176.094 0.221 0.000 1.104 32 V CA -0.479 61.886 62.300 0.109 0.000 1.006 32 V CB 1.875 33.755 31.823 0.094 0.000 1.058 32 V HN 0.964 nan 8.190 nan 0.000 0.440 33 D N 1.106 121.584 120.400 0.131 0.000 2.440 33 D HA 0.464 5.104 4.640 -0.000 0.000 0.252 33 D C 0.905 177.257 176.300 0.087 0.000 1.180 33 D CA -0.460 53.622 54.000 0.138 0.000 0.894 33 D CB 1.200 42.082 40.800 0.137 0.000 1.111 33 D HN 0.557 nan 8.370 nan 0.000 0.544 34 I N 3.936 124.556 120.570 0.084 0.000 2.099 34 I HA -0.121 4.049 4.170 -0.000 0.000 0.239 34 I C -0.572 175.573 176.117 0.047 0.000 1.066 34 I CA 0.876 62.214 61.300 0.063 0.000 1.324 34 I CB -1.112 36.923 38.000 0.058 0.000 1.037 34 I HN 0.385 nan 8.210 nan 0.000 0.401 35 P HA 0.007 nan 4.420 nan 0.000 0.236 35 P C 0.988 178.306 177.300 0.030 0.000 1.177 35 P CA 1.054 64.174 63.100 0.032 0.000 0.773 35 P CB 0.112 31.831 31.700 0.032 0.000 0.878 36 A N 0.690 123.533 122.820 0.037 0.000 2.208 36 A HA 0.036 4.355 4.320 -0.000 0.000 0.209 36 A C 0.888 178.484 177.584 0.019 0.000 1.161 36 A CA 0.250 52.305 52.037 0.030 0.000 0.782 36 A CB -0.897 18.126 19.000 0.039 0.000 0.816 36 A HN 0.132 nan 8.150 nan 0.000 0.477 37 K N -1.122 119.291 120.400 0.021 0.000 3.125 37 K HA -0.183 4.137 4.320 -0.000 0.000 0.268 37 K C -0.263 176.338 176.600 0.001 0.000 1.078 37 K CA 1.228 57.522 56.287 0.012 0.000 0.775 37 K CB -1.695 30.807 32.500 0.004 0.000 1.253 37 K HN 0.610 nan 8.250 nan 0.000 0.486 38 K N 1.016 121.420 120.400 0.006 0.000 2.397 38 K HA 0.464 4.784 4.320 -0.000 0.000 0.253 38 K C -0.855 175.729 176.600 -0.027 0.000 0.932 38 K CA -0.816 55.461 56.287 -0.017 0.000 0.795 38 K CB 1.849 34.344 32.500 -0.008 0.000 1.159 38 K HN 0.016 nan 8.250 nan 0.000 0.424 39 V N 3.769 123.661 119.914 -0.036 0.000 2.513 39 V HA 0.463 4.583 4.120 -0.000 0.000 0.299 39 V C -0.496 175.593 176.094 -0.007 0.000 1.035 39 V CA -0.772 61.518 62.300 -0.016 0.000 0.889 39 V CB 1.356 33.255 31.823 0.128 0.000 0.988 39 V HN 0.877 nan 8.190 nan 0.000 0.440 40 C N 4.320 123.432 119.300 -0.314 0.000 2.634 40 C HA 0.775 5.235 4.460 -0.000 0.000 0.313 40 C C 0.025 174.754 174.990 -0.435 0.000 1.198 40 C CA -0.888 57.863 59.018 -0.446 0.000 1.605 40 C CB 1.665 28.703 27.740 -1.170 0.000 2.196 40 C HN 0.976 nan 8.230 nan 0.000 0.486 41 R N 1.118 121.508 120.500 -0.183 0.000 2.514 41 R HA 0.435 4.774 4.340 -0.000 0.000 0.296 41 R C -2.105 174.218 176.300 0.038 0.000 1.012 41 R CA -0.272 55.681 56.100 -0.246 0.000 0.897 41 R CB 1.065 30.969 30.300 -0.659 0.000 1.184 41 R HN 0.860 nan 8.270 nan 0.000 0.440 42 W N 6.266 127.528 121.300 -0.064 0.000 2.417 42 W HA 0.289 4.949 4.660 -0.000 0.000 0.315 42 W C -0.993 175.499 176.519 -0.046 0.000 1.045 42 W CA -0.780 56.578 57.345 0.022 0.000 1.221 42 W CB 1.355 30.904 29.460 0.148 0.000 1.309 42 W HN 0.457 nan 8.180 nan 0.000 0.453 43 D N 3.502 123.577 120.400 -0.542 0.000 2.316 43 D HA 0.017 4.656 4.640 -0.000 0.000 0.245 43 D C 1.250 176.945 176.300 -1.008 0.000 1.171 43 D CA 0.330 53.983 54.000 -0.579 0.000 0.856 43 D CB 1.492 42.102 40.800 -0.316 0.000 1.090 43 D HN 0.501 nan 8.370 nan 0.000 0.476 44 S N 2.926 118.110 115.700 -0.859 0.000 2.515 44 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 44 S C 1.614 175.999 174.600 -0.359 0.000 0.987 44 S CA 0.263 57.916 58.200 -0.911 0.000 0.936 44 S CB -0.251 62.884 63.200 -0.108 0.000 0.766 44 S HN 0.507 nan 8.310 nan 0.000 0.528 45 F N 2.328 122.074 119.950 -0.339 0.000 2.343 45 F HA 0.086 4.613 4.527 -0.000 0.000 0.286 45 F C 2.973 178.676 175.800 -0.162 0.000 1.057 45 F CA 1.039 58.934 58.000 -0.176 0.000 1.365 45 F CB -0.303 38.625 39.000 -0.120 0.000 1.114 45 F HN 0.338 nan 8.300 nan 0.000 0.545 46 T N -3.532 111.001 114.554 -0.036 0.000 3.067 46 T HA 0.038 4.388 4.350 -0.000 0.000 0.257 46 T C 0.901 175.555 174.700 -0.077 0.000 1.105 46 T CA 0.231 62.302 62.100 -0.048 0.000 1.104 46 T CB 0.014 68.855 68.868 -0.046 0.000 0.925 46 T HN 0.021 nan 8.240 nan 0.000 0.498 47 K N 0.021 120.301 120.400 -0.199 0.000 3.407 47 K HA -0.116 4.204 4.320 -0.000 0.000 0.312 47 K C -0.426 176.199 176.600 0.043 0.000 1.302 47 K CA 0.760 57.000 56.287 -0.079 0.000 0.931 47 K CB -1.835 30.758 32.500 0.154 0.000 1.257 47 K HN 0.533 nan 8.250 nan 0.000 0.454 48 Q N 0.312 120.081 119.800 -0.051 0.000 2.259 48 Q HA 0.504 4.843 4.340 -0.000 0.000 0.246 48 Q C 0.125 176.204 176.000 0.131 0.000 0.920 48 Q CA -0.413 55.428 55.803 0.063 0.000 0.895 48 Q CB 1.996 30.751 28.738 0.029 0.000 1.220 48 Q HN 0.089 nan 8.270 nan 0.000 0.439 49 V N 1.980 122.024 119.914 0.216 0.000 2.604 49 V HA 0.349 4.469 4.120 -0.000 0.000 0.305 49 V C -1.095 175.108 176.094 0.182 0.000 1.043 49 V CA -0.496 61.956 62.300 0.253 0.000 0.888 49 V CB 1.993 34.013 31.823 0.329 0.000 0.995 49 V HN 0.740 nan 8.190 nan 0.000 0.429 50 Q N 5.505 125.431 119.800 0.211 0.000 2.274 50 Q HA 0.645 4.984 4.340 -0.000 0.000 0.260 50 Q C -1.088 175.081 176.000 0.283 0.000 0.974 50 Q CA -0.709 55.257 55.803 0.271 0.000 0.876 50 Q CB 2.637 31.664 28.738 0.481 0.000 1.297 50 Q HN 0.672 nan 8.270 nan 0.000 0.446 51 R N 0.872 121.434 120.500 0.103 0.000 2.621 51 R HA 0.685 5.025 4.340 -0.000 0.000 0.292 51 R C -1.161 175.013 176.300 -0.209 0.000 0.969 51 R CA -0.698 55.395 56.100 -0.011 0.000 0.887 51 R CB 1.983 32.276 30.300 -0.011 0.000 1.180 51 R HN 0.284 nan 8.270 nan 0.000 0.450 52 V N 1.508 121.243 119.914 -0.297 0.000 2.789 52 V HA 0.448 4.568 4.120 -0.000 0.000 0.311 52 V C -0.416 175.563 176.094 -0.190 0.000 1.073 52 V CA -0.712 61.368 62.300 -0.366 0.000 0.921 52 V CB 2.548 33.961 31.823 -0.683 0.000 1.009 52 V HN 0.773 nan 8.190 nan 0.000 0.426 53 T N 5.711 120.179 114.554 -0.143 0.000 2.792 53 T HA 0.605 4.955 4.350 -0.000 0.000 0.280 53 T C -0.028 174.632 174.700 -0.067 0.000 0.990 53 T CA -0.501 61.551 62.100 -0.080 0.000 0.960 53 T CB 1.142 69.976 68.868 -0.058 0.000 0.939 53 T HN 0.398 nan 8.240 nan 0.000 0.439 54 M N 2.129 121.705 119.600 -0.040 0.000 2.416 54 M HA 0.385 4.865 4.480 -0.000 0.000 0.227 54 M C 0.913 177.201 176.300 -0.018 0.000 1.063 54 M CA -0.589 54.695 55.300 -0.028 0.000 1.192 54 M CB 0.166 32.760 32.600 -0.010 0.000 1.274 54 M HN 0.599 nan 8.290 nan 0.000 0.645 55 D N -0.943 119.451 120.400 -0.011 0.000 2.398 55 D HA 0.462 5.101 4.640 -0.000 0.000 0.210 55 D C -0.213 176.085 176.300 -0.003 0.000 1.094 55 D CA -0.044 53.951 54.000 -0.009 0.000 0.839 55 D CB 0.256 41.051 40.800 -0.009 0.000 0.963 55 D HN 0.493 nan 8.370 nan 0.000 0.506 56 A N 0.070 122.891 122.820 0.001 0.000 2.593 56 A HA 0.658 4.978 4.320 -0.000 0.000 0.290 56 A C -2.960 174.632 177.584 0.013 0.000 1.126 56 A CA -1.652 50.388 52.037 0.005 0.000 0.695 56 A CB 0.885 19.887 19.000 0.005 0.000 1.290 56 A HN -0.145 nan 8.150 nan 0.000 0.414 57 P HA 0.267 nan 4.420 nan 0.000 0.266 57 P C -0.767 176.556 177.300 0.038 0.000 1.195 57 P CA 0.181 63.297 63.100 0.027 0.000 0.768 57 P CB 0.488 32.204 31.700 0.026 0.000 0.838 58 V N 2.752 122.691 119.914 0.042 0.000 2.334 58 V HA 0.178 4.298 4.120 -0.000 0.000 0.281 58 V C 1.190 177.322 176.094 0.063 0.000 1.016 58 V CA 0.124 62.454 62.300 0.050 0.000 0.832 58 V CB 0.957 32.805 31.823 0.042 0.000 0.999 58 V HN 0.669 nan 8.190 nan 0.000 0.439 59 S N 2.260 118.002 115.700 0.070 0.000 2.502 59 S HA 0.224 4.694 4.470 -0.000 0.000 0.215 59 S C 0.657 175.315 174.600 0.097 0.000 1.009 59 S CA 0.365 58.615 58.200 0.083 0.000 0.908 59 S CB 0.310 63.569 63.200 0.099 0.000 0.801 59 S HN 1.002 nan 8.310 nan 0.000 0.505 60 S N -0.527 115.232 115.700 0.098 0.000 2.588 60 S HA 0.761 5.230 4.470 -0.000 0.000 0.269 60 S C -1.359 173.349 174.600 0.181 0.000 1.157 60 S CA -0.487 57.807 58.200 0.156 0.000 0.824 60 S CB 1.583 64.906 63.200 0.206 0.000 1.126 60 S HN 0.744 nan 8.310 nan 0.000 0.464 61 V N 0.136 120.153 119.914 0.171 0.000 3.049 61 V HA 0.970 5.090 4.120 -0.000 0.000 0.309 61 V C -0.845 175.283 176.094 0.057 0.000 1.148 61 V CA 0.116 62.483 62.300 0.111 0.000 0.990 61 V CB 1.696 33.531 31.823 0.020 0.000 1.039 61 V HN 1.962 nan 8.190 nan 0.000 0.430 62 A N 4.866 127.673 122.820 -0.022 0.000 2.587 62 A HA 0.831 5.151 4.320 -0.000 0.000 0.293 62 A C -1.330 176.292 177.584 0.064 0.000 1.087 62 A CA -0.818 51.174 52.037 -0.075 0.000 0.692 62 A CB 1.492 20.254 19.000 -0.397 0.000 1.291 62 A HN 0.953 nan 8.150 nan 0.000 0.407 63 L N 0.803 122.081 121.223 0.090 0.000 2.439 63 L HA 0.465 4.805 4.340 -0.000 0.000 0.269 63 L C 0.812 177.714 176.870 0.053 0.000 1.179 63 L CA -0.077 54.834 54.840 0.118 0.000 0.828 63 L CB 0.455 42.557 42.059 0.071 0.000 1.106 63 L HN 0.776 nan 8.230 nan 0.000 0.467 64 R N 1.295 121.796 120.500 0.001 0.000 2.393 64 R HA 0.148 4.487 4.340 -0.000 0.000 0.315 64 R C 0.399 176.681 176.300 -0.031 0.000 0.952 64 R CA -0.585 55.541 56.100 0.043 0.000 0.842 64 R CB 1.508 31.855 30.300 0.080 0.000 1.163 64 R HN 0.586 nan 8.270 nan 0.000 0.450 65 Q N 1.481 121.262 119.800 -0.031 0.000 2.124 65 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 65 Q C 1.366 177.329 176.000 -0.062 0.000 0.977 65 Q CA 2.459 58.231 55.803 -0.052 0.000 0.850 65 Q CB 0.196 28.900 28.738 -0.058 0.000 0.901 65 Q HN 0.747 nan 8.270 nan 0.000 0.429 66 S N -1.891 113.776 115.700 -0.055 0.000 2.555 66 S HA 0.309 4.778 4.470 -0.000 0.000 0.230 66 S C 0.654 175.221 174.600 -0.056 0.000 0.978 66 S CA 0.241 58.412 58.200 -0.048 0.000 0.934 66 S CB 0.071 63.252 63.200 -0.032 0.000 0.766 66 S HN 0.515 nan 8.310 nan 0.000 0.533 67 G N -1.110 107.639 108.800 -0.085 0.000 2.379 67 G HA2 0.515 4.475 3.960 -0.000 0.000 0.609 67 G HA3 0.515 4.475 3.960 -0.000 0.000 0.609 67 G C 0.070 174.862 174.900 -0.179 0.000 1.484 67 G CA -0.420 44.601 45.100 -0.131 0.000 0.921 67 G HN 1.568 nan 8.290 nan 0.000 0.658 68 G N 0.052 108.643 108.800 -0.349 0.000 2.593 68 G HA2 0.239 4.198 3.960 -0.000 0.000 0.237 68 G HA3 0.239 4.198 3.960 -0.000 0.000 0.237 68 G C -0.333 174.125 174.900 -0.736 0.000 1.312 68 G CA 0.644 45.455 45.100 -0.482 0.000 0.896 68 G HN 1.879 nan 8.290 nan 0.000 0.574 69 Y N -1.330 119.008 120.300 0.062 0.000 2.634 69 Y HA 0.672 5.222 4.550 -0.000 0.000 0.340 69 Y C 0.760 176.693 175.900 0.054 0.000 1.058 69 Y CA -0.418 57.706 58.100 0.039 0.000 1.081 69 Y CB 1.950 40.439 38.460 0.048 0.000 1.295 69 Y HN 1.006 nan 8.280 nan 0.000 0.487 70 V N -0.972 119.047 119.914 0.176 0.000 2.919 70 V HA 1.069 5.189 4.120 -0.000 0.000 0.316 70 V C -0.646 175.558 176.094 0.184 0.000 1.077 70 V CA -1.013 61.358 62.300 0.117 0.000 0.977 70 V CB 1.309 33.101 31.823 -0.052 0.000 1.039 70 V HN 1.089 nan 8.190 nan 0.000 0.441 71 A N 1.657 124.647 122.820 0.284 0.000 2.612 71 A HA 0.879 5.199 4.320 -0.000 0.000 0.293 71 A C -0.322 177.345 177.584 0.137 0.000 1.075 71 A CA -0.115 52.072 52.037 0.250 0.000 0.680 71 A CB 1.691 20.781 19.000 0.150 0.000 1.279 71 A HN 1.729 nan 8.150 nan 0.000 0.411 72 T N -0.085 114.457 114.554 -0.021 0.000 2.756 72 T HA 0.691 5.041 4.350 -0.000 0.000 0.290 72 T C -0.522 174.158 174.700 -0.034 0.000 0.985 72 T CA -0.109 61.814 62.100 -0.295 0.000 0.955 72 T CB -0.074 68.315 68.868 -0.798 0.000 0.930 72 T HN 0.459 nan 8.240 nan 0.000 0.451 73 I N 3.494 124.079 120.570 0.026 0.000 2.411 73 I HA 0.559 4.729 4.170 -0.000 0.000 0.284 73 I C 1.241 177.400 176.117 0.071 0.000 1.012 73 I CA -0.421 60.911 61.300 0.052 0.000 1.119 73 I CB 1.048 39.071 38.000 0.038 0.000 1.261 73 I HN 1.041 nan 8.210 nan 0.000 0.448 74 G N 5.136 113.973 108.800 0.060 0.000 2.591 74 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.298 74 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.298 74 G C 0.576 175.482 174.900 0.011 0.000 1.195 74 G CA 0.585 45.698 45.100 0.021 0.000 0.989 74 G HN 0.724 nan 8.290 nan 0.000 0.551 75 T N -1.421 113.079 114.554 -0.091 0.000 3.258 75 T HA 0.615 4.965 4.350 -0.000 0.000 0.263 75 T C 0.243 174.859 174.700 -0.139 0.000 0.983 75 T CA 0.475 62.376 62.100 -0.331 0.000 0.907 75 T CB 0.181 68.819 68.868 -0.384 0.000 1.096 75 T HN 0.625 nan 8.240 nan 0.000 0.556 76 K N 0.973 121.437 120.400 0.107 0.000 2.345 76 K HA 0.533 4.853 4.320 -0.000 0.000 0.255 76 K C -1.241 175.399 176.600 0.067 0.000 0.934 76 K CA -0.825 55.523 56.287 0.102 0.000 0.801 76 K CB 1.563 34.090 32.500 0.046 0.000 1.137 76 K HN 0.087 nan 8.250 nan 0.000 0.424 77 F N 1.953 121.925 119.950 0.036 0.000 2.467 77 F HA 0.147 4.674 4.527 -0.000 0.000 0.362 77 F C 0.371 176.122 175.800 -0.082 0.000 1.090 77 F CA -0.150 57.760 58.000 -0.150 0.000 1.202 77 F CB 0.495 39.368 39.000 -0.212 0.000 1.113 77 F HN 0.368 nan 8.300 nan 0.000 0.541 78 C N 2.289 121.672 119.300 0.138 0.000 2.802 78 C HA 0.867 5.326 4.460 -0.000 0.000 0.307 78 C C 0.013 175.061 174.990 0.096 0.000 1.222 78 C CA -1.139 57.932 59.018 0.088 0.000 1.580 78 C CB 1.276 29.061 27.740 0.075 0.000 2.119 78 C HN 0.929 nan 8.230 nan 0.000 0.479 79 A N 1.609 124.472 122.820 0.072 0.000 2.305 79 A HA 0.797 5.117 4.320 -0.000 0.000 0.322 79 A C -1.083 176.569 177.584 0.113 0.000 1.187 79 A CA -0.270 51.825 52.037 0.097 0.000 0.825 79 A CB 0.692 19.743 19.000 0.085 0.000 1.164 79 A HN 0.886 nan 8.150 nan 0.000 0.498 80 L N 2.439 123.760 121.223 0.163 0.000 2.333 80 L HA 0.486 4.826 4.340 -0.000 0.000 0.280 80 L C -0.590 176.407 176.870 0.212 0.000 1.004 80 L CA -0.429 54.529 54.840 0.196 0.000 0.820 80 L CB 1.575 43.807 42.059 0.289 0.000 1.247 80 L HN 0.695 nan 8.230 nan 0.000 0.416 81 N N 4.576 123.369 118.700 0.155 0.000 2.462 81 N HA 0.027 4.766 4.740 -0.000 0.000 0.242 81 N C 0.497 176.126 175.510 0.198 0.000 1.010 81 N CA -0.305 52.835 53.050 0.151 0.000 0.939 81 N CB 0.477 39.012 38.487 0.081 0.000 1.127 81 N HN 0.861 nan 8.380 nan 0.000 0.509 82 W N 4.444 125.803 121.300 0.098 0.000 2.354 82 W HA -0.135 4.525 4.660 -0.000 0.000 0.315 82 W C 0.911 177.461 176.519 0.051 0.000 1.206 82 W CA 1.195 58.605 57.345 0.109 0.000 1.290 82 W CB 0.262 29.842 29.460 0.200 0.000 1.152 82 W HN 0.546 nan 8.180 nan 0.000 0.489 83 K N 0.016 120.542 120.400 0.210 0.000 2.148 83 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 83 K C 1.739 178.339 176.600 0.001 0.000 1.050 83 K CA 1.337 57.676 56.287 0.087 0.000 0.942 83 K CB -0.162 32.410 32.500 0.119 0.000 0.724 83 K HN 0.082 nan 8.250 nan 0.000 0.446 84 E N 0.433 120.640 120.200 0.011 0.000 2.478 84 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 84 E C -0.385 176.184 176.600 -0.051 0.000 1.045 84 E CA 0.198 56.590 56.400 -0.014 0.000 0.868 84 E CB 0.359 30.064 29.700 0.007 0.000 0.885 84 E HN 0.253 nan 8.360 nan 0.000 0.505 85 Q N 0.631 120.371 119.800 -0.099 0.000 2.463 85 Q HA -0.151 4.189 4.340 -0.000 0.000 0.299 85 Q C -0.587 175.367 176.000 -0.077 0.000 1.353 85 Q CA 0.564 56.278 55.803 -0.148 0.000 0.828 85 Q CB -1.590 27.045 28.738 -0.172 0.000 1.157 85 Q HN 0.026 nan 8.270 nan 0.000 0.436 86 S N -1.106 114.574 115.700 -0.033 0.000 2.547 86 S HA 0.831 5.301 4.470 -0.000 0.000 0.281 86 S C -1.111 173.502 174.600 0.021 0.000 1.118 86 S CA 0.049 58.245 58.200 -0.007 0.000 0.947 86 S CB 1.895 65.096 63.200 0.002 0.000 1.053 86 S HN 0.497 nan 8.310 nan 0.000 0.482 87 A N 3.454 126.286 122.820 0.021 0.000 2.355 87 A HA 0.859 5.179 4.320 -0.000 0.000 0.324 87 A C -1.074 176.530 177.584 0.033 0.000 1.117 87 A CA -0.616 51.445 52.037 0.040 0.000 0.785 87 A CB 1.559 20.583 19.000 0.040 0.000 1.254 87 A HN 0.807 nan 8.150 nan 0.000 0.453 88 V N 2.133 122.071 119.914 0.039 0.000 2.495 88 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 88 V C -0.094 176.014 176.094 0.024 0.000 1.031 88 V CA -0.633 61.685 62.300 0.029 0.000 0.871 88 V CB 1.763 33.605 31.823 0.031 0.000 0.988 88 V HN 0.674 nan 8.190 nan 0.000 0.432 89 V N 6.338 126.262 119.914 0.018 0.000 2.508 89 V HA 0.155 4.275 4.120 -0.000 0.000 0.281 89 V C 1.036 177.124 176.094 -0.010 0.000 1.041 89 V CA 0.256 62.566 62.300 0.017 0.000 1.016 89 V CB 0.985 32.818 31.823 0.017 0.000 0.984 89 V HN 0.737 nan 8.190 nan 0.000 0.478 90 L N 3.905 125.113 121.223 -0.026 0.000 2.253 90 L HA 0.500 4.840 4.340 -0.000 0.000 0.205 90 L C 0.876 177.712 176.870 -0.056 0.000 1.078 90 L CA 0.929 55.691 54.840 -0.130 0.000 0.805 90 L CB 0.020 41.927 42.059 -0.254 0.000 0.963 90 L HN 0.769 nan 8.230 nan 0.000 0.459 91 A N -0.940 121.910 122.820 0.049 0.000 2.608 91 A HA 0.660 4.980 4.320 -0.000 0.000 0.292 91 A C -0.993 176.658 177.584 0.111 0.000 1.066 91 A CA -0.373 51.715 52.037 0.084 0.000 0.676 91 A CB 1.300 20.371 19.000 0.118 0.000 1.277 91 A HN -0.092 nan 8.150 nan 0.000 0.413 92 T N 1.052 115.624 114.554 0.031 0.000 2.848 92 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 92 T C -0.055 174.555 174.700 -0.150 0.000 0.995 92 T CA -0.067 62.006 62.100 -0.044 0.000 0.970 92 T CB 1.217 70.054 68.868 -0.052 0.000 0.976 92 T HN 1.802 nan 8.240 nan 0.000 0.441 93 V N -0.552 119.169 119.914 -0.322 0.000 3.158 93 V HA 0.722 4.842 4.120 -0.000 0.000 0.315 93 V C -0.481 175.378 176.094 -0.391 0.000 1.148 93 V CA -1.001 60.981 62.300 -0.529 0.000 1.042 93 V CB 1.416 32.505 31.823 -1.224 0.000 1.101 93 V HN 0.772 nan 8.190 nan 0.000 0.448 94 D N 1.163 121.414 120.400 -0.249 0.000 2.708 94 D HA -0.174 4.466 4.640 -0.000 0.000 0.236 94 D C 0.960 177.199 176.300 -0.101 0.000 1.146 94 D CA 1.146 55.080 54.000 -0.109 0.000 0.662 94 D CB -1.188 39.520 40.800 -0.152 0.000 1.059 94 D HN 0.804 nan 8.370 nan 0.000 0.428 95 N N 0.334 118.984 118.700 -0.083 0.000 2.520 95 N HA -0.126 4.613 4.740 -0.000 0.000 0.185 95 N C 1.114 176.603 175.510 -0.036 0.000 1.068 95 N CA 1.245 54.258 53.050 -0.061 0.000 0.911 95 N CB 0.158 38.615 38.487 -0.050 0.000 0.961 95 N HN 0.538 nan 8.380 nan 0.000 0.446 96 D N -0.309 120.079 120.400 -0.021 0.000 2.367 96 D HA 0.019 4.659 4.640 -0.000 0.000 0.207 96 D C 0.366 176.658 176.300 -0.012 0.000 1.034 96 D CA 0.416 54.410 54.000 -0.010 0.000 0.861 96 D CB 0.137 40.939 40.800 0.003 0.000 0.943 96 D HN -0.089 nan 8.370 nan 0.000 0.515 97 K N 0.707 121.094 120.400 -0.021 0.000 2.118 97 K HA 0.283 4.603 4.320 -0.000 0.000 0.267 97 K C 0.179 176.762 176.600 -0.028 0.000 0.991 97 K CA -0.461 55.815 56.287 -0.019 0.000 0.916 97 K CB 2.153 34.639 32.500 -0.024 0.000 1.041 97 K HN -0.128 nan 8.250 nan 0.000 0.455 98 K N 1.426 121.815 120.400 -0.018 0.000 2.758 98 K HA 0.117 4.437 4.320 -0.000 0.000 0.208 98 K C -0.213 176.372 176.600 -0.025 0.000 1.091 98 K CA 0.065 56.337 56.287 -0.024 0.000 1.059 98 K CB -0.244 32.246 32.500 -0.017 0.000 0.801 98 K HN 0.639 nan 8.250 nan 0.000 0.470 99 N N 0.654 119.337 118.700 -0.027 0.000 2.550 99 N HA 0.105 4.845 4.740 -0.000 0.000 0.277 99 N C -1.200 174.290 175.510 -0.033 0.000 1.595 99 N CA -0.119 52.916 53.050 -0.026 0.000 0.888 99 N CB 0.191 38.669 38.487 -0.015 0.000 1.424 99 N HN 0.031 nan 8.380 nan 0.000 0.501 100 N N 1.049 119.718 118.700 -0.052 0.000 2.477 100 N HA 0.509 5.249 4.740 -0.000 0.000 0.284 100 N C -0.639 174.816 175.510 -0.092 0.000 1.182 100 N CA -0.130 52.879 53.050 -0.069 0.000 0.949 100 N CB 1.204 39.636 38.487 -0.091 0.000 1.204 100 N HN 0.365 nan 8.380 nan 0.000 0.526 101 R N -0.759 119.683 120.500 -0.096 0.000 2.739 101 R HA 0.472 4.812 4.340 -0.000 0.000 0.271 101 R C -1.117 175.116 176.300 -0.112 0.000 1.010 101 R CA -0.732 55.310 56.100 -0.097 0.000 0.897 101 R CB 0.611 30.899 30.300 -0.019 0.000 1.236 101 R HN 0.257 nan 8.270 nan 0.000 0.466 102 F N 1.119 121.012 119.950 -0.096 0.000 2.589 102 F HA 0.040 4.567 4.527 -0.000 0.000 0.352 102 F C 1.243 177.018 175.800 -0.041 0.000 1.168 102 F CA 0.657 58.596 58.000 -0.102 0.000 1.353 102 F CB 0.541 39.420 39.000 -0.201 0.000 1.116 102 F HN 0.731 nan 8.300 nan 0.000 0.608 103 N N 0.164 119.011 118.700 0.245 0.000 2.297 103 N HA 0.119 4.858 4.740 -0.000 0.000 0.173 103 N C -1.231 174.370 175.510 0.152 0.000 1.566 103 N CA -0.328 52.810 53.050 0.146 0.000 1.092 103 N CB -0.078 38.466 38.487 0.096 0.000 1.459 103 N HN 0.459 nan 8.380 nan 0.000 0.310 104 D N -0.795 119.693 120.400 0.147 0.000 2.362 104 D HA 0.524 5.163 4.640 -0.000 0.000 0.242 104 D C -0.374 176.054 176.300 0.214 0.000 1.132 104 D CA 0.496 54.593 54.000 0.162 0.000 0.907 104 D CB 0.905 41.788 40.800 0.137 0.000 1.195 104 D HN 0.543 nan 8.370 nan 0.000 0.429 105 G N 0.969 109.921 108.800 0.253 0.000 2.692 105 G HA2 0.585 4.544 3.960 -0.000 0.000 0.291 105 G HA3 0.585 4.544 3.960 -0.000 0.000 0.291 105 G C -1.456 173.750 174.900 0.510 0.000 1.423 105 G CA -0.642 44.674 45.100 0.360 0.000 0.843 105 G HN 0.495 nan 8.290 nan 0.000 0.486 106 K N -0.075 120.727 120.400 0.671 0.000 2.610 106 K HA 0.516 4.836 4.320 -0.000 0.000 0.278 106 K C -1.400 175.602 176.600 0.669 0.000 0.964 106 K CA -0.680 55.969 56.287 0.604 0.000 0.859 106 K CB 2.462 35.313 32.500 0.587 0.000 1.434 106 K HN 0.413 nan 8.250 nan 0.000 0.410 107 V N 3.329 123.479 119.914 0.393 0.000 2.546 107 V HA 0.133 4.253 4.120 -0.000 0.000 0.284 107 V C 0.192 176.205 176.094 -0.134 0.000 1.050 107 V CA -0.388 62.040 62.300 0.214 0.000 0.981 107 V CB 1.195 33.089 31.823 0.119 0.000 0.990 107 V HN 0.905 nan 8.190 nan 0.000 0.474 108 D N 6.162 126.220 120.400 -0.570 0.000 2.411 108 D HA 0.224 4.864 4.640 -0.000 0.000 0.251 108 D C -2.100 173.457 176.300 -1.239 0.000 1.201 108 D CA -2.164 50.858 54.000 -1.630 0.000 0.996 108 D CB 0.912 40.830 40.800 -1.470 0.000 1.101 108 D HN 0.203 nan 8.370 nan 0.000 0.504 109 P HA 0.076 nan 4.420 nan 0.000 0.228 109 P C 0.365 177.101 177.300 -0.939 0.000 1.151 109 P CA 1.342 63.332 63.100 -1.851 0.000 0.770 109 P CB 0.087 30.615 31.700 -1.954 0.000 0.786 110 A N -1.073 121.386 122.820 -0.601 0.000 2.465 110 A HA 0.564 4.884 4.320 -0.000 0.000 0.255 110 A C 1.454 178.876 177.584 -0.271 0.000 1.274 110 A CA 0.349 52.181 52.037 -0.343 0.000 0.920 110 A CB -0.859 17.998 19.000 -0.238 0.000 1.033 110 A HN 0.194 nan 8.150 nan 0.000 0.516 111 G N -0.091 108.543 108.800 -0.276 0.000 2.141 111 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 111 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 111 G C 0.136 175.008 174.900 -0.047 0.000 0.982 111 G CA 0.090 45.100 45.100 -0.149 0.000 0.662 111 G HN 0.621 nan 8.290 nan 0.000 0.527 112 R N -0.420 120.040 120.500 -0.065 0.000 2.297 112 R HA 0.417 4.756 4.340 -0.000 0.000 0.308 112 R C -0.604 175.848 176.300 0.253 0.000 1.029 112 R CA -0.898 55.212 56.100 0.018 0.000 0.929 112 R CB 1.170 31.297 30.300 -0.289 0.000 1.046 112 R HN 0.122 nan 8.270 nan 0.000 0.461 113 Y N 4.382 124.731 120.300 0.082 0.000 2.556 113 Y HA 0.195 4.744 4.550 -0.000 0.000 0.352 113 Y C -0.865 175.143 175.900 0.180 0.000 1.006 113 Y CA -1.696 56.458 58.100 0.089 0.000 1.277 113 Y CB -0.166 38.176 38.460 -0.196 0.000 1.136 113 Y HN 0.407 nan 8.280 nan 0.000 0.523 114 F N 3.637 123.833 119.950 0.410 0.000 2.443 114 F HA 0.543 5.070 4.527 -0.000 0.000 0.353 114 F C 0.340 176.316 175.800 0.293 0.000 1.101 114 F CA 0.029 58.229 58.000 0.334 0.000 1.226 114 F CB 0.928 40.139 39.000 0.351 0.000 1.140 114 F HN 0.553 nan 8.300 nan 0.000 0.557 115 A N 2.079 125.128 122.820 0.383 0.000 2.566 115 A HA 0.746 5.066 4.320 -0.000 0.000 0.297 115 A C -0.652 177.198 177.584 0.444 0.000 1.059 115 A CA -0.251 51.915 52.037 0.215 0.000 0.691 115 A CB 1.021 19.734 19.000 -0.478 0.000 1.282 115 A HN 0.940 nan 8.150 nan 0.000 0.401 116 G N -0.037 109.026 108.800 0.437 0.000 2.568 116 G HA2 0.771 4.731 3.960 -0.000 0.000 0.313 116 G HA3 0.771 4.731 3.960 -0.000 0.000 0.313 116 G C -0.073 175.045 174.900 0.363 0.000 1.227 116 G CA 0.119 45.462 45.100 0.404 0.000 0.979 116 G HN 1.414 nan 8.290 nan 0.000 0.486 117 T N -2.172 112.504 114.554 0.203 0.000 2.841 117 T HA 0.797 5.147 4.350 -0.000 0.000 0.276 117 T C -0.033 174.707 174.700 0.067 0.000 1.003 117 T CA -0.675 61.459 62.100 0.058 0.000 0.995 117 T CB 1.732 70.539 68.868 -0.103 0.000 1.260 117 T HN 1.188 nan 8.240 nan 0.000 0.581 118 M N -0.744 118.865 119.600 0.015 0.000 2.643 118 M HA 0.740 5.220 4.480 -0.000 0.000 0.276 118 M C -1.193 175.100 176.300 -0.011 0.000 1.200 118 M CA -1.362 53.947 55.300 0.014 0.000 0.863 118 M CB 1.441 34.047 32.600 0.010 0.000 1.711 118 M HN 0.873 nan 8.290 nan 0.000 0.492 119 A N 1.331 124.146 122.820 -0.008 0.000 2.407 119 A HA 0.489 4.809 4.320 -0.000 0.000 0.248 119 A C -0.141 177.432 177.584 -0.018 0.000 1.082 119 A CA 0.013 52.042 52.037 -0.014 0.000 0.785 119 A CB 0.386 19.382 19.000 -0.007 0.000 1.020 119 A HN 0.828 nan 8.150 nan 0.000 0.489 120 E N 0.673 120.862 120.200 -0.018 0.000 2.404 120 E HA 0.258 4.608 4.350 -0.000 0.000 0.261 120 E C 0.137 176.729 176.600 -0.014 0.000 1.074 120 E CA 0.251 56.641 56.400 -0.016 0.000 0.917 120 E CB 0.419 30.111 29.700 -0.014 0.000 0.965 120 E HN 0.651 nan 8.360 nan 0.000 0.433 121 E N 1.558 121.750 120.200 -0.015 0.000 2.199 121 E HA 0.325 4.675 4.350 -0.000 0.000 0.269 121 E C -0.448 176.149 176.600 -0.005 0.000 0.899 121 E CA -0.664 55.728 56.400 -0.013 0.000 0.772 121 E CB 1.570 31.255 29.700 -0.025 0.000 1.155 121 E HN 0.376 nan 8.360 nan 0.000 0.408 122 T N 1.427 115.981 114.554 0.001 0.000 3.100 122 T HA 0.403 4.752 4.350 -0.000 0.000 0.253 122 T C 0.080 174.787 174.700 0.012 0.000 1.118 122 T CA 0.642 62.746 62.100 0.008 0.000 1.058 122 T CB 0.076 68.950 68.868 0.009 0.000 0.953 122 T HN 0.700 nan 8.240 nan 0.000 0.515 123 A N 0.867 123.690 122.820 0.006 0.000 2.330 123 A HA 0.476 4.796 4.320 -0.000 0.000 0.294 123 A C -2.258 175.325 177.584 -0.002 0.000 1.004 123 A CA -0.864 51.179 52.037 0.009 0.000 0.569 123 A CB -0.304 18.715 19.000 0.031 0.000 1.464 123 A HN -0.110 nan 8.150 nan 0.000 0.565 124 P HA -0.247 nan 4.420 nan 0.000 0.206 124 P C 1.502 178.790 177.300 -0.021 0.000 1.142 124 P CA 3.106 66.194 63.100 -0.019 0.000 0.946 124 P CB -0.256 31.471 31.700 0.045 0.000 0.777 125 A N -0.305 122.522 122.820 0.011 0.000 2.067 125 A HA -0.022 4.297 4.320 -0.000 0.000 0.219 125 A C 1.598 179.182 177.584 -0.001 0.000 1.158 125 A CA 0.927 52.970 52.037 0.009 0.000 0.661 125 A CB -1.237 17.786 19.000 0.039 0.000 0.801 125 A HN 0.238 nan 8.150 nan 0.000 0.452 126 V N 2.577 122.493 119.914 0.004 0.000 2.287 126 V HA 0.541 4.661 4.120 -0.000 0.000 0.246 126 V C -0.478 175.612 176.094 -0.007 0.000 1.165 126 V CA 0.139 62.441 62.300 0.003 0.000 1.088 126 V CB -1.077 30.753 31.823 0.012 0.000 1.242 126 V HN 0.528 nan 8.190 nan 0.000 0.497 127 L N 2.099 123.315 121.223 -0.011 0.000 2.940 127 L HA 0.731 5.071 4.340 -0.000 0.000 0.270 127 L C -0.825 176.038 176.870 -0.011 0.000 1.030 127 L CA -1.182 53.650 54.840 -0.014 0.000 0.928 127 L CB 1.627 43.671 42.059 -0.025 0.000 1.506 127 L HN 0.310 nan 8.230 nan 0.000 0.405 128 E N 1.684 121.882 120.200 -0.005 0.000 2.376 128 E HA 0.243 4.593 4.350 -0.000 0.000 0.266 128 E C -0.793 175.803 176.600 -0.007 0.000 1.009 128 E CA -0.068 56.335 56.400 0.006 0.000 0.902 128 E CB 0.633 30.342 29.700 0.014 0.000 0.972 128 E HN 0.395 nan 8.360 nan 0.000 0.439 129 R N 3.189 123.685 120.500 -0.007 0.000 2.459 129 R HA 0.184 4.523 4.340 -0.000 0.000 0.281 129 R C -0.031 176.271 176.300 0.004 0.000 1.050 129 R CA -0.327 55.715 56.100 -0.097 0.000 1.055 129 R CB 0.323 30.563 30.300 -0.099 0.000 1.045 129 R HN 0.788 nan 8.270 nan 0.000 0.495 130 H N 0.659 119.759 119.070 0.051 0.000 2.820 130 H HA -0.130 4.426 4.556 -0.000 0.000 0.295 130 H C 0.264 175.629 175.328 0.061 0.000 1.187 130 H CA 0.462 56.549 56.048 0.065 0.000 1.144 130 H CB -0.691 29.108 29.762 0.061 0.000 1.354 130 H HN 0.510 nan 8.280 nan 0.000 0.395 131 Q N -0.229 119.635 119.800 0.107 0.000 2.319 131 Q HA 0.221 4.561 4.340 -0.000 0.000 0.202 131 Q C 1.527 177.570 176.000 0.072 0.000 0.896 131 Q CA 0.768 56.620 55.803 0.082 0.000 0.942 131 Q CB 1.069 29.833 28.738 0.044 0.000 1.083 131 Q HN 0.518 nan 8.270 nan 0.000 0.510 132 G N 0.168 109.021 108.800 0.089 0.000 2.531 132 G HA2 0.680 4.639 3.960 -0.000 0.000 0.313 132 G HA3 0.680 4.639 3.960 -0.000 0.000 0.313 132 G C -1.077 173.875 174.900 0.087 0.000 1.238 132 G CA 0.049 45.200 45.100 0.085 0.000 0.994 132 G HN 0.184 nan 8.290 nan 0.000 0.493 133 A N -1.047 121.792 122.820 0.031 0.000 2.606 133 A HA 0.631 4.951 4.320 -0.000 0.000 0.293 133 A C -1.632 175.793 177.584 -0.266 0.000 1.082 133 A CA -0.582 51.358 52.037 -0.162 0.000 0.685 133 A CB 1.794 20.561 19.000 -0.388 0.000 1.284 133 A HN 1.201 nan 8.150 nan 0.000 0.408 134 L N 1.240 122.142 121.223 -0.536 0.000 2.275 134 L HA 0.759 5.099 4.340 -0.000 0.000 0.288 134 L C -1.420 175.239 176.870 -0.351 0.000 1.046 134 L CA -0.009 54.577 54.840 -0.425 0.000 0.805 134 L CB 0.318 41.849 42.059 -0.881 0.000 1.193 134 L HN 0.631 nan 8.230 nan 0.000 0.426 135 Y N 2.292 122.672 120.300 0.134 0.000 2.630 135 Y HA 0.740 5.290 4.550 -0.000 0.000 0.337 135 Y C 0.093 176.075 175.900 0.137 0.000 1.051 135 Y CA -0.664 57.566 58.100 0.216 0.000 1.121 135 Y CB 2.249 40.899 38.460 0.316 0.000 1.299 135 Y HN 0.563 nan 8.280 nan 0.000 0.498 136 S N 1.084 116.938 115.700 0.257 0.000 2.548 136 S HA 0.512 4.981 4.470 -0.000 0.000 0.276 136 S C -2.120 172.458 174.600 -0.035 0.000 1.129 136 S CA -0.608 57.521 58.200 -0.118 0.000 0.931 136 S CB 0.914 63.613 63.200 -0.836 0.000 1.068 136 S HN 0.568 nan 8.310 nan 0.000 0.480 137 L N 5.549 126.548 121.223 -0.374 0.000 2.261 137 L HA 0.608 4.948 4.340 -0.000 0.000 0.289 137 L C -1.042 175.885 176.870 0.096 0.000 1.059 137 L CA -0.035 54.556 54.840 -0.415 0.000 0.816 137 L CB -0.378 40.925 42.059 -1.261 0.000 1.191 137 L HN 0.619 nan 8.230 nan 0.000 0.431 138 F N 6.425 126.406 119.950 0.052 0.000 2.403 138 F HA 0.329 4.855 4.527 -0.000 0.000 0.320 138 F C -1.057 174.872 175.800 0.215 0.000 1.176 138 F CA -1.468 56.616 58.000 0.140 0.000 1.206 138 F CB -0.139 38.931 39.000 0.116 0.000 1.235 138 F HN 0.490 nan 8.300 nan 0.000 0.565 139 P HA -0.146 nan 4.420 nan 0.000 0.219 139 P C 0.490 177.774 177.300 -0.027 0.000 1.146 139 P CA 1.417 64.492 63.100 -0.041 0.000 0.808 139 P CB -0.011 31.606 31.700 -0.139 0.000 0.779 140 D N -2.767 117.671 120.400 0.063 0.000 2.328 140 D HA -0.086 4.554 4.640 -0.000 0.000 0.226 140 D C 0.089 176.408 176.300 0.033 0.000 1.066 140 D CA -0.175 53.792 54.000 -0.055 0.000 0.861 140 D CB -1.355 39.441 40.800 -0.008 0.000 0.912 140 D HN 0.329 nan 8.370 nan 0.000 0.521 141 H N -2.029 117.144 119.070 0.172 0.000 3.257 141 H HA -0.204 4.351 4.556 -0.000 0.000 0.222 141 H C 0.127 175.517 175.328 0.104 0.000 1.143 141 H CA 0.386 56.518 56.048 0.140 0.000 1.152 141 H CB -1.964 27.861 29.762 0.105 0.000 1.188 141 H HN 0.448 nan 8.280 nan 0.000 0.315 142 H N 1.321 120.470 119.070 0.132 0.000 2.732 142 H HA 0.343 4.899 4.556 -0.000 0.000 0.351 142 H C -0.318 175.027 175.328 0.029 0.000 1.090 142 H CA 0.389 56.444 56.048 0.011 0.000 1.431 142 H CB 0.797 30.479 29.762 -0.134 0.000 1.447 142 H HN 0.049 nan 8.280 nan 0.000 0.582 143 V N 6.198 125.786 119.914 -0.543 0.000 2.417 143 V HA 0.177 4.296 4.120 -0.000 0.000 0.291 143 V C 0.226 176.036 176.094 -0.474 0.000 1.024 143 V CA -0.747 61.372 62.300 -0.302 0.000 0.861 143 V CB 1.502 33.269 31.823 -0.092 0.000 0.985 143 V HN 0.683 nan 8.190 nan 0.000 0.436 144 K N 4.085 124.423 120.400 -0.102 0.000 2.156 144 K HA 0.479 4.799 4.320 -0.000 0.000 0.271 144 K C -0.415 176.132 176.600 -0.089 0.000 0.995 144 K CA -0.673 55.533 56.287 -0.134 0.000 0.890 144 K CB 1.071 33.466 32.500 -0.176 0.000 1.073 144 K HN 0.633 nan 8.250 nan 0.000 0.454 145 K N 4.091 124.387 120.400 -0.173 0.000 2.293 145 K HA 0.142 4.462 4.320 -0.000 0.000 0.267 145 K C -0.379 176.009 176.600 -0.355 0.000 1.010 145 K CA -0.411 55.718 56.287 -0.264 0.000 0.875 145 K CB 0.604 32.996 32.500 -0.180 0.000 1.106 145 K HN 0.608 nan 8.250 nan 0.000 0.450 146 Y N 3.764 123.877 120.300 -0.311 0.000 2.230 146 Y HA 0.058 4.607 4.550 -0.000 0.000 0.294 146 Y C 0.320 176.200 175.900 -0.034 0.000 1.120 146 Y CA 0.804 58.787 58.100 -0.195 0.000 1.129 146 Y CB 0.308 38.561 38.460 -0.345 0.000 1.040 146 Y HN 0.588 nan 8.280 nan 0.000 0.519 147 F N -1.809 118.173 119.950 0.053 0.000 2.719 147 F HA 0.478 5.005 4.527 -0.000 0.000 0.309 147 F C -1.436 174.360 175.800 -0.007 0.000 1.138 147 F CA -1.889 56.136 58.000 0.041 0.000 0.943 147 F CB 0.695 39.763 39.000 0.113 0.000 1.304 147 F HN -0.099 nan 8.300 nan 0.000 0.445 148 D N -1.081 119.486 120.400 0.277 0.000 2.668 148 D HA 0.370 5.009 4.640 -0.000 0.000 0.249 148 D C -0.410 176.055 176.300 0.275 0.000 1.150 148 D CA -0.344 53.770 54.000 0.191 0.000 1.090 148 D CB 0.322 41.175 40.800 0.088 0.000 1.244 148 D HN 0.605 nan 8.370 nan 0.000 0.636 149 Q N -1.762 118.171 119.800 0.222 0.000 2.506 149 Q HA -0.077 4.263 4.340 -0.000 0.000 0.268 149 Q C -0.649 175.556 176.000 0.343 0.000 1.002 149 Q CA 0.299 56.246 55.803 0.239 0.000 1.052 149 Q CB -2.491 26.338 28.738 0.152 0.000 1.383 149 Q HN 0.438 nan 8.270 nan 0.000 0.537 150 V N 1.470 121.571 119.914 0.312 0.000 2.555 150 V HA 0.032 4.151 4.120 -0.000 0.000 0.286 150 V C 1.616 177.816 176.094 0.177 0.000 1.044 150 V CA 0.283 62.770 62.300 0.311 0.000 1.026 150 V CB 1.208 33.240 31.823 0.347 0.000 0.981 150 V HN 0.142 nan 8.190 nan 0.000 0.480 151 D N 3.183 123.635 120.400 0.087 0.000 2.107 151 D HA 0.145 4.785 4.640 -0.000 0.000 0.204 151 D C 0.446 176.732 176.300 -0.022 0.000 0.978 151 D CA 1.561 55.518 54.000 -0.073 0.000 0.852 151 D CB 0.360 41.052 40.800 -0.180 0.000 1.008 151 D HN 0.440 nan 8.370 nan 0.000 0.458 152 I N 0.636 121.199 120.570 -0.011 0.000 2.517 152 I HA 0.065 4.235 4.170 -0.000 0.000 0.280 152 I C -0.388 175.735 176.117 0.011 0.000 1.061 152 I CA -0.398 60.891 61.300 -0.018 0.000 1.091 152 I CB 2.068 40.020 38.000 -0.080 0.000 1.205 152 I HN -0.218 nan 8.210 nan 0.000 0.459 153 S N 4.906 120.661 115.700 0.091 0.000 2.488 153 S HA 0.298 4.768 4.470 -0.000 0.000 0.278 153 S C -0.030 174.601 174.600 0.052 0.000 1.259 153 S CA 0.181 58.475 58.200 0.155 0.000 1.061 153 S CB 0.087 63.468 63.200 0.301 0.000 0.910 153 S HN 0.622 nan 8.310 nan 0.000 0.491 154 N N 2.340 120.982 118.700 -0.096 0.000 3.591 154 N HA 0.475 5.215 4.740 -0.000 0.000 0.324 154 N C 0.269 175.725 175.510 -0.091 0.000 1.506 154 N CA -0.075 52.927 53.050 -0.081 0.000 0.648 154 N CB -0.014 38.404 38.487 -0.116 0.000 2.967 154 N HN 0.660 nan 8.380 nan 0.000 0.563 155 G N 0.469 109.211 108.800 -0.097 0.000 2.559 155 G HA2 0.453 4.413 3.960 -0.000 0.000 0.235 155 G HA3 0.453 4.413 3.960 -0.000 0.000 0.235 155 G C -0.253 174.599 174.900 -0.079 0.000 1.266 155 G CA 0.293 45.369 45.100 -0.039 0.000 0.847 155 G HN 0.558 nan 8.290 nan 0.000 0.583 156 L N -1.458 119.753 121.223 -0.020 0.000 2.582 156 L HA 0.895 5.235 4.340 -0.000 0.000 0.257 156 L C -1.608 175.163 176.870 -0.164 0.000 0.974 156 L CA -1.183 53.583 54.840 -0.123 0.000 0.851 156 L CB 2.653 44.744 42.059 0.053 0.000 1.424 156 L HN 0.496 nan 8.230 nan 0.000 0.412 157 D N 0.141 120.300 120.400 -0.402 0.000 2.738 157 D HA 0.486 5.125 4.640 -0.000 0.000 0.308 157 D C -2.071 173.996 176.300 -0.387 0.000 1.311 157 D CA -0.118 53.752 54.000 -0.217 0.000 0.799 157 D CB 2.068 42.951 40.800 0.139 0.000 1.332 157 D HN 0.616 nan 8.370 nan 0.000 0.441 158 W N 1.295 122.733 121.300 0.230 0.000 2.819 158 W HA 0.326 4.986 4.660 -0.000 0.000 0.337 158 W C 0.595 177.271 176.519 0.262 0.000 1.077 158 W CA -0.761 56.656 57.345 0.120 0.000 1.226 158 W CB 1.728 31.130 29.460 -0.098 0.000 1.419 158 W HN 0.403 nan 8.180 nan 0.000 0.502 159 S N 1.140 117.083 115.700 0.405 0.000 2.572 159 S HA 0.061 4.531 4.470 -0.000 0.000 0.267 159 S C 0.961 175.788 174.600 0.379 0.000 1.361 159 S CA -0.196 58.251 58.200 0.411 0.000 1.009 159 S CB 0.784 64.166 63.200 0.303 0.000 0.888 159 S HN 0.462 nan 8.310 nan 0.000 0.553 160 L N 0.496 121.876 121.223 0.263 0.000 2.291 160 L HA -0.015 4.325 4.340 -0.000 0.000 0.214 160 L C 1.697 178.576 176.870 0.015 0.000 1.120 160 L CA 1.212 56.157 54.840 0.175 0.000 0.799 160 L CB -0.793 41.325 42.059 0.099 0.000 0.925 160 L HN 0.805 nan 8.230 nan 0.000 0.446 161 D N -1.918 118.514 120.400 0.055 0.000 2.328 161 D HA -0.101 4.539 4.640 -0.000 0.000 0.221 161 D C 0.362 176.697 176.300 0.057 0.000 1.072 161 D CA -0.286 53.689 54.000 -0.042 0.000 0.850 161 D CB -0.541 40.278 40.800 0.032 0.000 0.922 161 D HN 0.446 nan 8.370 nan 0.000 0.516 162 H N -0.589 118.591 119.070 0.183 0.000 2.903 162 H HA -0.130 4.425 4.556 -0.000 0.000 0.285 162 H C 0.273 175.810 175.328 0.349 0.000 1.231 162 H CA 0.778 56.966 56.048 0.233 0.000 1.135 162 H CB -1.257 28.600 29.762 0.158 0.000 1.328 162 H HN 0.277 nan 8.280 nan 0.000 0.388 163 K N 0.271 120.903 120.400 0.387 0.000 2.402 163 K HA 0.354 4.674 4.320 -0.000 0.000 0.203 163 K C 0.258 177.042 176.600 0.307 0.000 1.077 163 K CA 0.371 56.853 56.287 0.325 0.000 1.051 163 K CB 1.536 34.153 32.500 0.194 0.000 0.907 163 K HN 0.210 nan 8.250 nan 0.000 0.554 164 I N 0.909 121.618 120.570 0.232 0.000 2.582 164 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 164 I C -1.327 174.715 176.117 -0.125 0.000 1.066 164 I CA -1.171 60.143 61.300 0.023 0.000 1.053 164 I CB 1.913 39.795 38.000 -0.197 0.000 1.241 164 I HN -0.161 nan 8.210 nan 0.000 0.421 165 F N 6.748 126.499 119.950 -0.332 0.000 2.427 165 F HA 0.561 5.088 4.527 -0.000 0.000 0.346 165 F C -1.313 174.205 175.800 -0.470 0.000 1.120 165 F CA -0.809 56.826 58.000 -0.608 0.000 1.033 165 F CB 0.690 39.402 39.000 -0.481 0.000 1.126 165 F HN 0.184 nan 8.300 nan 0.000 0.462 166 Y N 6.168 126.033 120.300 -0.725 0.000 2.342 166 Y HA 0.506 5.056 4.550 -0.000 0.000 0.334 166 Y C -1.021 174.428 175.900 -0.751 0.000 1.067 166 Y CA -0.800 56.985 58.100 -0.525 0.000 1.128 166 Y CB 1.330 39.622 38.460 -0.280 0.000 1.200 166 Y HN 0.580 nan 8.280 nan 0.000 0.464 167 Y N 3.045 123.122 120.300 -0.372 0.000 2.442 167 Y HA 0.612 5.162 4.550 -0.000 0.000 0.330 167 Y C -1.862 174.003 175.900 -0.058 0.000 1.100 167 Y CA -1.500 56.402 58.100 -0.330 0.000 1.034 167 Y CB 1.149 39.437 38.460 -0.286 0.000 1.285 167 Y HN 0.556 nan 8.280 nan 0.000 0.440 168 I N 5.565 125.700 120.570 -0.726 0.000 2.362 168 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 168 I C -1.040 174.638 176.117 -0.731 0.000 0.994 168 I CA -0.676 60.301 61.300 -0.539 0.000 1.158 168 I CB 1.427 39.254 38.000 -0.288 0.000 1.315 168 I HN 0.546 nan 8.210 nan 0.000 0.451 169 D N 4.455 124.617 120.400 -0.398 0.000 2.396 169 D HA 0.210 4.850 4.640 -0.000 0.000 0.225 169 D C 0.854 177.055 176.300 -0.166 0.000 1.121 169 D CA -0.073 53.829 54.000 -0.163 0.000 0.853 169 D CB 1.493 42.353 40.800 0.100 0.000 1.043 169 D HN 0.395 nan 8.370 nan 0.000 0.500 170 S N 3.039 118.620 115.700 -0.199 0.000 2.365 170 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 170 S C 1.773 176.103 174.600 -0.450 0.000 1.039 170 S CA 0.874 58.902 58.200 -0.287 0.000 1.033 170 S CB -0.092 62.959 63.200 -0.250 0.000 0.887 170 S HN 0.628 nan 8.310 nan 0.000 0.447 171 L N 1.964 123.003 121.223 -0.306 0.000 2.627 171 L HA 0.092 4.432 4.340 -0.000 0.000 0.233 171 L C 2.084 178.908 176.870 -0.077 0.000 1.144 171 L CA 0.401 55.064 54.840 -0.295 0.000 0.892 171 L CB -0.569 41.427 42.059 -0.105 0.000 1.039 171 L HN 0.378 nan 8.230 nan 0.000 0.442 172 S N -1.733 113.920 115.700 -0.079 0.000 2.496 172 S HA -0.128 4.341 4.470 -0.000 0.000 0.224 172 S C 0.873 175.562 174.600 0.150 0.000 0.996 172 S CA -0.140 58.100 58.200 0.068 0.000 0.927 172 S CB -0.331 62.896 63.200 0.046 0.000 0.774 172 S HN 0.474 nan 8.310 nan 0.000 0.524 173 Y N 1.026 121.320 120.300 -0.009 0.000 4.079 173 Y HA -0.200 4.350 4.550 -0.000 0.000 0.223 173 Y C 0.523 176.407 175.900 -0.026 0.000 1.155 173 Y CA 0.724 58.815 58.100 -0.015 0.000 1.805 173 Y CB -2.168 36.279 38.460 -0.022 0.000 1.571 173 Y HN 0.472 nan 8.280 nan 0.000 0.654 174 S N -0.407 115.317 115.700 0.040 0.000 2.538 174 S HA 0.755 5.225 4.470 -0.000 0.000 0.288 174 S C -0.569 174.040 174.600 0.014 0.000 1.108 174 S CA -0.635 57.581 58.200 0.027 0.000 0.971 174 S CB 1.346 64.555 63.200 0.016 0.000 1.041 174 S HN 0.072 nan 8.310 nan 0.000 0.483 175 V N 4.844 124.791 119.914 0.056 0.000 2.406 175 V HA 0.442 4.561 4.120 -0.000 0.000 0.272 175 V C -0.411 175.711 176.094 0.048 0.000 1.043 175 V CA -0.512 61.811 62.300 0.039 0.000 0.915 175 V CB 1.244 33.100 31.823 0.054 0.000 0.988 175 V HN 0.809 nan 8.190 nan 0.000 0.466 176 D N 2.820 123.246 120.400 0.044 0.000 2.299 176 D HA 0.813 5.453 4.640 -0.000 0.000 0.243 176 D C -0.149 176.185 176.300 0.056 0.000 0.982 176 D CA -0.136 53.869 54.000 0.008 0.000 0.924 176 D CB 2.144 42.915 40.800 -0.049 0.000 1.238 176 D HN 0.731 nan 8.370 nan 0.000 0.484 177 A N 0.829 123.620 122.820 -0.048 0.000 2.374 177 A HA 0.773 5.092 4.320 -0.000 0.000 0.317 177 A C -1.366 176.113 177.584 -0.175 0.000 1.094 177 A CA -0.622 51.378 52.037 -0.061 0.000 0.765 177 A CB 0.744 19.745 19.000 0.002 0.000 1.268 177 A HN 0.435 nan 8.150 nan 0.000 0.438 178 F N 0.772 120.693 119.950 -0.049 0.000 2.563 178 F HA 0.325 4.852 4.527 -0.000 0.000 0.316 178 F C -0.049 175.809 175.800 0.095 0.000 1.076 178 F CA -0.751 57.298 58.000 0.080 0.000 0.921 178 F CB 1.866 41.003 39.000 0.229 0.000 1.209 178 F HN 0.494 nan 8.300 nan 0.000 0.462 179 D N 1.442 122.018 120.400 0.293 0.000 2.443 179 D HA -0.028 4.612 4.640 -0.000 0.000 0.239 179 D C -1.050 175.463 176.300 0.355 0.000 1.136 179 D CA 0.740 54.895 54.000 0.258 0.000 0.879 179 D CB 1.002 41.912 40.800 0.183 0.000 1.195 179 D HN 0.491 nan 8.370 nan 0.000 0.443 180 Y N 0.706 121.114 120.300 0.179 0.000 2.442 180 Y HA 0.247 4.797 4.550 -0.000 0.000 0.344 180 Y C -1.367 174.620 175.900 0.145 0.000 0.976 180 Y CA -1.153 57.055 58.100 0.180 0.000 1.040 180 Y CB 1.853 40.450 38.460 0.228 0.000 1.228 180 Y HN 0.146 nan 8.280 nan 0.000 0.451 181 D N 5.257 125.352 120.400 -0.508 0.000 2.392 181 D HA 0.132 4.772 4.640 -0.000 0.000 0.228 181 D C 0.470 176.323 176.300 -0.744 0.000 1.074 181 D CA -0.375 53.380 54.000 -0.409 0.000 0.838 181 D CB 1.378 42.076 40.800 -0.171 0.000 1.067 181 D HN 0.693 nan 8.370 nan 0.000 0.511 182 L N 3.718 124.649 121.223 -0.486 0.000 2.191 182 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 182 L C 1.496 178.257 176.870 -0.183 0.000 1.103 182 L CA 1.910 56.584 54.840 -0.277 0.000 0.769 182 L CB -0.179 41.880 42.059 0.001 0.000 0.908 182 L HN 0.475 nan 8.230 nan 0.000 0.438 183 Q N -1.327 118.388 119.800 -0.141 0.000 2.163 183 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 183 Q C 2.082 178.060 176.000 -0.036 0.000 0.954 183 Q CA 1.836 57.598 55.803 -0.068 0.000 0.851 183 Q CB -0.146 28.568 28.738 -0.039 0.000 0.928 183 Q HN 0.667 nan 8.270 nan 0.000 0.459 184 T N -5.513 109.018 114.554 -0.038 0.000 2.969 184 T HA 0.390 4.740 4.350 -0.000 0.000 0.250 184 T C 1.346 176.151 174.700 0.175 0.000 1.021 184 T CA 0.393 62.533 62.100 0.067 0.000 1.003 184 T CB 0.703 69.595 68.868 0.041 0.000 1.040 184 T HN 0.312 nan 8.240 nan 0.000 0.492 185 G N 1.313 110.140 108.800 0.044 0.000 2.134 185 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.209 185 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.209 185 G C -0.232 174.871 174.900 0.339 0.000 0.993 185 G CA 0.071 45.263 45.100 0.154 0.000 0.669 185 G HN 0.876 nan 8.290 nan 0.000 0.519 186 Q N 0.476 120.389 119.800 0.189 0.000 2.288 186 Q HA 0.640 4.980 4.340 -0.000 0.000 0.254 186 Q C 0.698 176.841 176.000 0.238 0.000 0.932 186 Q CA -0.574 55.384 55.803 0.259 0.000 0.902 186 Q CB 0.525 29.343 28.738 0.133 0.000 1.203 186 Q HN 0.815 nan 8.270 nan 0.000 0.415 187 I N 0.140 120.908 120.570 0.330 0.000 2.892 187 I HA 0.817 4.987 4.170 -0.000 0.000 0.306 187 I C -0.841 175.493 176.117 0.362 0.000 1.078 187 I CA -0.833 60.652 61.300 0.308 0.000 1.032 187 I CB 2.377 40.449 38.000 0.121 0.000 1.229 187 I HN 0.716 nan 8.210 nan 0.000 0.435 188 S N 1.378 117.342 115.700 0.439 0.000 2.636 188 S HA 0.472 4.942 4.470 -0.000 0.000 0.268 188 S C -0.673 174.123 174.600 0.328 0.000 1.159 188 S CA -0.879 57.544 58.200 0.372 0.000 0.815 188 S CB 1.352 64.686 63.200 0.223 0.000 1.130 188 S HN 0.867 nan 8.310 nan 0.000 0.471 189 N N 0.298 119.104 118.700 0.177 0.000 2.727 189 N HA -0.149 4.591 4.740 -0.000 0.000 0.251 189 N C -0.241 175.215 175.510 -0.091 0.000 1.040 189 N CA 0.839 53.919 53.050 0.051 0.000 0.712 189 N CB -1.098 37.431 38.487 0.070 0.000 0.912 189 N HN 0.767 nan 8.380 nan 0.000 0.545 190 R N 1.299 121.644 120.500 -0.259 0.000 2.538 190 R HA 0.041 4.381 4.340 -0.000 0.000 0.282 190 R C 0.529 176.600 176.300 -0.383 0.000 1.009 190 R CA 0.477 56.150 56.100 -0.711 0.000 1.063 190 R CB 0.467 30.308 30.300 -0.765 0.000 0.945 190 R HN 0.391 nan 8.270 nan 0.000 0.414 191 R N 1.466 121.760 120.500 -0.343 0.000 2.740 191 R HA 0.291 4.631 4.340 -0.000 0.000 0.273 191 R C -1.258 174.963 176.300 -0.132 0.000 0.998 191 R CA -0.927 55.070 56.100 -0.172 0.000 0.900 191 R CB 1.470 31.713 30.300 -0.095 0.000 1.223 191 R HN 0.472 nan 8.270 nan 0.000 0.466 192 S N 0.447 116.101 115.700 -0.077 0.000 2.523 192 S HA 0.161 4.631 4.470 -0.000 0.000 0.275 192 S C 0.922 175.525 174.600 0.003 0.000 1.281 192 S CA -0.405 57.774 58.200 -0.036 0.000 1.050 192 S CB 1.197 64.377 63.200 -0.033 0.000 0.937 192 S HN 0.601 nan 8.310 nan 0.000 0.492 193 V N 3.178 123.120 119.914 0.047 0.000 3.263 193 V HA 0.484 4.604 4.120 -0.000 0.000 0.248 193 V C -0.180 175.996 176.094 0.137 0.000 1.145 193 V CA 0.212 62.562 62.300 0.084 0.000 1.107 193 V CB -0.780 31.111 31.823 0.113 0.000 0.797 193 V HN 0.841 nan 8.190 nan 0.000 0.467 194 Y N 0.667 120.949 120.300 -0.030 0.000 2.436 194 Y HA 0.587 5.137 4.550 -0.000 0.000 0.327 194 Y C -0.898 174.990 175.900 -0.020 0.000 1.138 194 Y CA -1.348 56.731 58.100 -0.036 0.000 1.042 194 Y CB 1.612 40.036 38.460 -0.061 0.000 1.302 194 Y HN 0.001 nan 8.280 nan 0.000 0.439 195 K N 6.075 126.075 120.400 -0.666 0.000 2.235 195 K HA 0.424 4.744 4.320 -0.000 0.000 0.266 195 K C -1.198 174.984 176.600 -0.697 0.000 0.980 195 K CA -0.967 55.048 56.287 -0.453 0.000 0.849 195 K CB 1.876 34.227 32.500 -0.248 0.000 1.098 195 K HN 0.539 nan 8.250 nan 0.000 0.445 196 L N 2.657 123.739 121.223 -0.235 0.000 2.467 196 L HA 0.016 4.356 4.340 -0.000 0.000 0.270 196 L C 0.979 177.796 176.870 -0.087 0.000 1.205 196 L CA 0.600 55.415 54.840 -0.042 0.000 0.828 196 L CB 0.267 42.435 42.059 0.181 0.000 1.101 196 L HN 0.476 nan 8.230 nan 0.000 0.479 197 E N 1.869 122.061 120.200 -0.014 0.000 2.371 197 E HA 0.076 4.426 4.350 -0.000 0.000 0.257 197 E C 0.772 177.362 176.600 -0.017 0.000 1.134 197 E CA -0.459 55.927 56.400 -0.024 0.000 0.919 197 E CB 0.540 30.249 29.700 0.014 0.000 1.025 197 E HN 0.336 nan 8.360 nan 0.000 0.438 198 K N 1.186 121.563 120.400 -0.038 0.000 2.057 198 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 198 K C 1.689 178.285 176.600 -0.007 0.000 1.049 198 K CA 1.537 57.798 56.287 -0.044 0.000 0.931 198 K CB -0.184 32.282 32.500 -0.058 0.000 0.714 198 K HN 0.638 nan 8.250 nan 0.000 0.440 199 E N 0.834 121.033 120.200 -0.002 0.000 2.418 199 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 199 E C 0.902 177.516 176.600 0.024 0.000 1.026 199 E CA 0.736 57.139 56.400 0.005 0.000 0.862 199 E CB -0.042 29.657 29.700 -0.002 0.000 0.799 199 E HN 0.354 nan 8.360 nan 0.000 0.518 200 E N 0.566 120.796 120.200 0.049 0.000 2.489 200 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 200 E C 0.115 176.776 176.600 0.101 0.000 1.057 200 E CA -0.049 56.395 56.400 0.074 0.000 0.866 200 E CB 0.162 29.929 29.700 0.112 0.000 0.916 200 E HN 0.182 nan 8.360 nan 0.000 0.500 201 Q N -0.847 119.022 119.800 0.115 0.000 1.409 201 Q HA -0.262 4.078 4.340 -0.000 0.000 0.359 201 Q C 0.380 176.549 176.000 0.283 0.000 0.955 201 Q CA 1.395 57.302 55.803 0.173 0.000 0.718 201 Q CB -1.336 27.464 28.738 0.104 0.000 4.264 201 Q HN 0.262 nan 8.270 nan 0.000 0.586 202 I N 4.510 125.215 120.570 0.224 0.000 2.331 202 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 202 I C -2.015 174.124 176.117 0.036 0.000 0.998 202 I CA -1.978 59.378 61.300 0.094 0.000 1.267 202 I CB 1.438 39.490 38.000 0.087 0.000 1.386 202 I HN 0.242 nan 8.210 nan 0.000 0.476 203 P HA 0.109 nan 4.420 nan 0.000 0.276 203 P C -0.809 176.459 177.300 -0.052 0.000 1.230 203 P CA 0.133 63.221 63.100 -0.020 0.000 0.776 203 P CB 2.135 33.817 31.700 -0.030 0.000 0.888 204 D N 2.154 122.549 120.400 -0.010 0.000 3.361 204 D HA 0.244 4.884 4.640 -0.000 0.000 0.202 204 D C 0.573 176.865 176.300 -0.013 0.000 1.208 204 D CA 0.075 54.064 54.000 -0.018 0.000 1.397 204 D CB 0.059 40.884 40.800 0.042 0.000 0.948 204 D HN 0.349 nan 8.370 nan 0.000 0.167 205 G N 0.344 109.159 108.800 0.024 0.000 2.537 205 G HA2 0.503 4.463 3.960 -0.000 0.000 0.273 205 G HA3 0.503 4.463 3.960 -0.000 0.000 0.273 205 G C -0.437 174.487 174.900 0.041 0.000 1.189 205 G CA -0.193 44.931 45.100 0.039 0.000 0.881 205 G HN 0.389 nan 8.290 nan 0.000 0.535 206 M N 0.183 119.816 119.600 0.055 0.000 2.465 206 M HA 0.508 4.988 4.480 -0.000 0.000 0.284 206 M C -1.062 175.305 176.300 0.112 0.000 1.212 206 M CA -0.749 54.590 55.300 0.065 0.000 0.910 206 M CB 1.879 34.481 32.600 0.003 0.000 1.725 206 M HN 0.884 nan 8.290 nan 0.000 0.477 207 C N 2.237 121.640 119.300 0.171 0.000 3.090 207 C HA 0.803 5.263 4.460 -0.000 0.000 0.305 207 C C -0.631 174.527 174.990 0.280 0.000 1.292 207 C CA -1.050 58.103 59.018 0.225 0.000 1.482 207 C CB 0.910 28.802 27.740 0.253 0.000 1.897 207 C HN 1.077 nan 8.230 nan 0.000 0.469 208 I N 2.137 122.859 120.570 0.253 0.000 2.664 208 I HA 0.548 4.718 4.170 -0.000 0.000 0.308 208 I C -0.264 175.999 176.117 0.245 0.000 0.984 208 I CA 0.217 61.651 61.300 0.223 0.000 1.213 208 I CB 1.368 39.476 38.000 0.180 0.000 1.379 208 I HN 1.027 nan 8.210 nan 0.000 0.501 209 D N 4.338 124.853 120.400 0.192 0.000 2.506 209 D HA 0.375 5.014 4.640 -0.000 0.000 0.254 209 D C 0.316 176.578 176.300 -0.063 0.000 1.089 209 D CA -0.448 53.531 54.000 -0.035 0.000 1.050 209 D CB 1.282 42.105 40.800 0.037 0.000 1.221 209 D HN 0.487 nan 8.370 nan 0.000 0.589 210 A N -0.846 121.878 122.820 -0.160 0.000 2.239 210 A HA -0.024 4.295 4.320 -0.000 0.000 0.209 210 A C 1.312 178.874 177.584 -0.036 0.000 1.171 210 A CA 0.618 52.599 52.037 -0.094 0.000 0.768 210 A CB -0.679 18.249 19.000 -0.120 0.000 0.790 210 A HN 0.607 nan 8.150 nan 0.000 0.478 211 E N -1.497 118.692 120.200 -0.018 0.000 2.481 211 E HA 0.296 4.646 4.350 -0.000 0.000 0.198 211 E C 1.028 177.636 176.600 0.013 0.000 1.027 211 E CA 0.247 56.648 56.400 0.002 0.000 0.900 211 E CB 0.158 29.862 29.700 0.006 0.000 0.993 211 E HN 0.643 nan 8.360 nan 0.000 0.482 212 G N 1.848 110.665 108.800 0.027 0.000 2.141 212 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 212 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 212 G C 0.135 175.025 174.900 -0.016 0.000 0.982 212 G CA -0.027 45.098 45.100 0.041 0.000 0.662 212 G HN -0.011 nan 8.290 nan 0.000 0.527 213 K N -0.071 120.312 120.400 -0.028 0.000 2.087 213 K HA 0.715 5.034 4.320 -0.000 0.000 0.255 213 K C 0.475 177.001 176.600 -0.124 0.000 0.988 213 K CA -0.589 55.621 56.287 -0.128 0.000 0.915 213 K CB 1.503 33.905 32.500 -0.163 0.000 1.043 213 K HN 0.249 nan 8.250 nan 0.000 0.457 214 L N 1.151 122.210 121.223 -0.274 0.000 2.317 214 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 214 L C -0.822 175.887 176.870 -0.268 0.000 1.024 214 L CA -0.848 53.869 54.840 -0.206 0.000 0.810 214 L CB 0.885 42.739 42.059 -0.342 0.000 1.240 214 L HN 0.410 nan 8.230 nan 0.000 0.427 215 W N 2.977 124.252 121.300 -0.041 0.000 2.417 215 W HA 0.601 5.261 4.660 -0.000 0.000 0.315 215 W C -0.843 175.641 176.519 -0.059 0.000 1.045 215 W CA -0.525 56.799 57.345 -0.036 0.000 1.221 215 W CB 1.702 31.176 29.460 0.023 0.000 1.309 215 W HN 0.012 nan 8.180 nan 0.000 0.453 216 V N 3.811 123.776 119.914 0.085 0.000 2.448 216 V HA 0.675 4.795 4.120 -0.000 0.000 0.295 216 V C 0.216 176.346 176.094 0.059 0.000 1.025 216 V CA -1.244 61.080 62.300 0.039 0.000 0.859 216 V CB 1.124 32.929 31.823 -0.030 0.000 0.988 216 V HN 0.608 nan 8.190 nan 0.000 0.431 217 A N 3.797 126.652 122.820 0.060 0.000 2.409 217 A HA 0.440 4.760 4.320 -0.000 0.000 0.262 217 A C 0.006 177.625 177.584 0.058 0.000 1.113 217 A CA -0.150 51.919 52.037 0.054 0.000 0.790 217 A CB 0.104 19.136 19.000 0.054 0.000 1.046 217 A HN 0.887 nan 8.150 nan 0.000 0.496 218 C N 3.110 122.441 119.300 0.052 0.000 2.225 218 C HA 0.323 4.783 4.460 -0.000 0.000 0.323 218 C C 0.032 175.070 174.990 0.080 0.000 1.164 218 C CA -0.502 58.556 59.018 0.067 0.000 1.565 218 C CB -1.688 26.079 27.740 0.046 0.000 2.124 218 C HN 0.769 nan 8.230 nan 0.000 0.461 219 Y N 3.957 124.256 120.300 -0.003 0.000 2.544 219 Y HA 0.129 4.679 4.550 -0.000 0.000 0.330 219 Y C 1.155 177.060 175.900 0.008 0.000 1.136 219 Y CA 1.265 59.363 58.100 -0.003 0.000 1.417 219 Y CB -0.020 38.436 38.460 -0.007 0.000 1.229 219 Y HN 0.943 nan 8.280 nan 0.000 0.532 220 N N 1.681 120.069 118.700 -0.521 0.000 2.965 220 N HA -0.213 4.527 4.740 -0.000 0.000 0.232 220 N C 0.949 176.365 175.510 -0.158 0.000 0.913 220 N CA 0.705 53.535 53.050 -0.366 0.000 0.981 220 N CB -1.260 37.090 38.487 -0.228 0.000 1.077 220 N HN 0.856 nan 8.380 nan 0.000 0.589 221 G N 0.010 108.751 108.800 -0.098 0.000 3.088 221 G HA2 0.408 4.368 3.960 -0.000 0.000 0.217 221 G HA3 0.408 4.368 3.960 -0.000 0.000 0.217 221 G C 0.994 175.851 174.900 -0.072 0.000 1.159 221 G CA 0.668 45.736 45.100 -0.053 0.000 0.760 221 G HN 0.697 nan 8.290 nan 0.000 0.550 222 G N 0.810 109.545 108.800 -0.108 0.000 2.323 222 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.292 222 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.292 222 G C 0.218 175.055 174.900 -0.105 0.000 1.040 222 G CA 0.765 45.790 45.100 -0.126 0.000 0.942 222 G HN 1.138 nan 8.290 nan 0.000 0.506 223 R N -2.640 117.815 120.500 -0.075 0.000 2.690 223 R HA 0.702 5.042 4.340 -0.000 0.000 0.269 223 R C -0.608 175.686 176.300 -0.010 0.000 1.037 223 R CA -0.651 55.422 56.100 -0.046 0.000 0.877 223 R CB 1.162 31.446 30.300 -0.026 0.000 1.255 223 R HN 0.919 nan 8.270 nan 0.000 0.467 224 V N -0.432 119.499 119.914 0.030 0.000 2.581 224 V HA 0.761 4.881 4.120 -0.000 0.000 0.303 224 V C 0.337 176.491 176.094 0.100 0.000 1.041 224 V CA -0.912 61.450 62.300 0.103 0.000 0.907 224 V CB 1.367 33.301 31.823 0.186 0.000 0.994 224 V HN 0.782 nan 8.190 nan 0.000 0.442 225 I N 0.762 121.347 120.570 0.026 0.000 2.530 225 I HA 0.703 4.873 4.170 -0.000 0.000 0.297 225 I C -0.278 175.611 176.117 -0.380 0.000 1.011 225 I CA -0.975 60.241 61.300 -0.141 0.000 1.107 225 I CB 1.923 39.828 38.000 -0.158 0.000 1.285 225 I HN 0.810 nan 8.210 nan 0.000 0.436 226 R N 6.217 126.313 120.500 -0.674 0.000 2.346 226 R HA 0.734 5.074 4.340 -0.000 0.000 0.311 226 R C -1.714 174.164 176.300 -0.703 0.000 0.983 226 R CA -0.604 54.829 56.100 -1.112 0.000 0.880 226 R CB 1.323 30.603 30.300 -1.701 0.000 1.100 226 R HN 0.804 nan 8.270 nan 0.000 0.453 227 L N 2.771 123.612 121.223 -0.636 0.000 2.362 227 L HA 0.358 4.698 4.340 -0.000 0.000 0.271 227 L C -0.530 176.109 176.870 -0.385 0.000 1.002 227 L CA -1.060 53.462 54.840 -0.529 0.000 0.818 227 L CB 2.030 43.729 42.059 -0.600 0.000 1.298 227 L HN 0.540 nan 8.230 nan 0.000 0.420 228 D N 4.231 124.465 120.400 -0.277 0.000 2.411 228 D HA 0.195 4.835 4.640 -0.000 0.000 0.225 228 D C -1.727 174.492 176.300 -0.135 0.000 1.156 228 D CA -1.802 52.091 54.000 -0.178 0.000 0.874 228 D CB 1.748 42.479 40.800 -0.116 0.000 1.034 228 D HN 0.247 nan 8.370 nan 0.000 0.502 229 P HA -0.066 nan 4.420 nan 0.000 0.233 229 P C 1.331 178.648 177.300 0.028 0.000 1.167 229 P CA 0.218 63.270 63.100 -0.079 0.000 0.770 229 P CB 0.750 32.342 31.700 -0.181 0.000 0.837 230 V N 0.600 120.525 119.914 0.018 0.000 2.500 230 V HA -0.093 4.027 4.120 -0.000 0.000 0.243 230 V C 2.686 178.794 176.094 0.023 0.000 1.039 230 V CA 2.447 64.771 62.300 0.040 0.000 1.053 230 V CB -1.644 30.202 31.823 0.039 0.000 0.695 230 V HN 0.267 nan 8.190 nan 0.000 0.463 231 T N -2.699 111.857 114.554 0.003 0.000 3.067 231 T HA 0.256 4.606 4.350 -0.000 0.000 0.257 231 T C 1.618 176.328 174.700 0.016 0.000 1.105 231 T CA 0.982 63.084 62.100 0.005 0.000 1.104 231 T CB 0.548 69.411 68.868 -0.008 0.000 0.925 231 T HN 0.950 nan 8.240 nan 0.000 0.498 232 G N 1.521 110.334 108.800 0.022 0.000 2.143 232 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.249 232 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.249 232 G C -0.121 174.853 174.900 0.123 0.000 0.981 232 G CA 0.037 45.182 45.100 0.075 0.000 0.665 232 G HN 0.608 nan 8.290 nan 0.000 0.528 233 K N 0.232 120.652 120.400 0.034 0.000 2.138 233 K HA 0.494 4.814 4.320 -0.000 0.000 0.263 233 K C 0.485 177.025 176.600 -0.101 0.000 0.965 233 K CA -1.088 55.212 56.287 0.022 0.000 0.868 233 K CB 1.402 33.893 32.500 -0.014 0.000 1.083 233 K HN 0.364 nan 8.250 nan 0.000 0.443 234 R N 2.940 123.389 120.500 -0.085 0.000 2.442 234 R HA 0.110 4.450 4.340 -0.000 0.000 0.291 234 R C 0.538 176.731 176.300 -0.178 0.000 1.069 234 R CA 0.051 56.006 56.100 -0.242 0.000 1.022 234 R CB 0.225 30.430 30.300 -0.157 0.000 0.976 234 R HN 0.604 nan 8.270 nan 0.000 0.443 235 L N 2.409 123.486 121.223 -0.244 0.000 2.408 235 L HA 0.189 4.529 4.340 -0.000 0.000 0.215 235 L C 0.779 177.543 176.870 -0.175 0.000 1.081 235 L CA 0.472 55.195 54.840 -0.196 0.000 0.840 235 L CB 0.129 42.049 42.059 -0.231 0.000 1.002 235 L HN 0.658 nan 8.230 nan 0.000 0.468 236 Q N -0.980 118.685 119.800 -0.225 0.000 2.594 236 Q HA 0.296 4.636 4.340 -0.000 0.000 0.278 236 Q C -1.607 174.310 176.000 -0.138 0.000 0.961 236 Q CA -0.396 55.316 55.803 -0.152 0.000 0.844 236 Q CB 2.426 31.087 28.738 -0.129 0.000 1.475 236 Q HN -0.120 nan 8.270 nan 0.000 0.389 237 T N 1.520 116.042 114.554 -0.052 0.000 2.824 237 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 237 T C -1.196 173.522 174.700 0.030 0.000 0.993 237 T CA -0.440 61.648 62.100 -0.020 0.000 0.967 237 T CB 1.390 70.245 68.868 -0.022 0.000 0.960 237 T HN 0.314 nan 8.240 nan 0.000 0.441 238 V N 4.283 124.238 119.914 0.067 0.000 2.350 238 V HA 0.388 4.508 4.120 -0.000 0.000 0.285 238 V C 0.057 176.149 176.094 -0.002 0.000 1.014 238 V CA -0.971 61.362 62.300 0.054 0.000 0.831 238 V CB 1.265 33.153 31.823 0.109 0.000 1.000 238 V HN 0.721 nan 8.190 nan 0.000 0.433 239 K N 4.160 124.541 120.400 -0.031 0.000 2.205 239 K HA 0.603 4.922 4.320 -0.000 0.000 0.279 239 K C -0.942 175.592 176.600 -0.109 0.000 1.027 239 K CA -0.610 55.639 56.287 -0.064 0.000 0.932 239 K CB 1.395 33.861 32.500 -0.056 0.000 1.032 239 K HN 0.308 nan 8.250 nan 0.000 0.466 240 L N 3.605 124.729 121.223 -0.166 0.000 2.365 240 L HA 0.334 4.673 4.340 -0.000 0.000 0.267 240 L C -1.547 175.159 176.870 -0.275 0.000 1.033 240 L CA -1.883 52.788 54.840 -0.280 0.000 0.802 240 L CB 0.744 42.554 42.059 -0.415 0.000 1.267 240 L HN 0.541 nan 8.230 nan 0.000 0.457 241 P HA 0.067 nan 4.420 nan 0.000 0.255 241 P C -0.671 176.498 177.300 -0.218 0.000 1.301 241 P CA 0.381 63.349 63.100 -0.221 0.000 0.817 241 P CB 0.074 31.689 31.700 -0.141 0.000 1.259 242 V N -3.881 115.856 119.914 -0.296 0.000 2.709 242 V HA 0.455 4.574 4.120 -0.000 0.000 0.308 242 V C 0.602 176.582 176.094 -0.190 0.000 1.062 242 V CA -0.724 61.452 62.300 -0.208 0.000 0.901 242 V CB 2.245 33.942 31.823 -0.210 0.000 1.003 242 V HN -0.329 nan 8.190 nan 0.000 0.425 243 D N 1.954 122.261 120.400 -0.155 0.000 2.149 243 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 243 D C 0.935 177.089 176.300 -0.243 0.000 0.972 243 D CA 1.473 55.366 54.000 -0.178 0.000 0.835 243 D CB 0.269 40.968 40.800 -0.167 0.000 0.966 243 D HN 0.681 nan 8.370 nan 0.000 0.476 244 K N 1.786 122.039 120.400 -0.246 0.000 3.001 244 K HA 0.106 4.426 4.320 -0.000 0.000 0.257 244 K C -0.282 176.261 176.600 -0.095 0.000 1.290 244 K CA -0.137 55.947 56.287 -0.338 0.000 1.252 244 K CB 0.149 32.494 32.500 -0.259 0.000 1.656 244 K HN 0.074 nan 8.250 nan 0.000 0.351 245 T N -1.085 113.415 114.554 -0.091 0.000 2.817 245 T HA -0.000 4.350 4.350 -0.000 0.000 0.295 245 T C 1.378 176.138 174.700 0.101 0.000 0.958 245 T CA -0.353 61.737 62.100 -0.017 0.000 1.157 245 T CB 1.038 69.868 68.868 -0.064 0.000 0.898 245 T HN 0.380 nan 8.240 nan 0.000 0.536 246 T N -0.190 114.435 114.554 0.118 0.000 3.026 246 T HA 0.377 4.727 4.350 -0.000 0.000 0.245 246 T C 0.754 175.509 174.700 0.091 0.000 1.004 246 T CA 0.074 62.264 62.100 0.150 0.000 1.069 246 T CB 0.333 69.289 68.868 0.146 0.000 1.005 246 T HN 0.654 nan 8.240 nan 0.000 0.472 247 S N -0.563 115.179 115.700 0.070 0.000 2.636 247 S HA 0.663 5.132 4.470 -0.000 0.000 0.268 247 S C -1.798 172.827 174.600 0.042 0.000 1.159 247 S CA -0.372 57.867 58.200 0.064 0.000 0.815 247 S CB 1.307 64.557 63.200 0.084 0.000 1.130 247 S HN 1.063 nan 8.310 nan 0.000 0.471 248 C N 0.887 120.211 119.300 0.040 0.000 3.239 248 C HA 0.962 5.422 4.460 -0.000 0.000 0.329 248 C C -0.422 174.568 174.990 -0.000 0.000 1.252 248 C CA -0.797 58.208 59.018 -0.021 0.000 1.323 248 C CB -0.033 27.648 27.740 -0.099 0.000 1.663 248 C HN 1.481 nan 8.230 nan 0.000 0.487 249 C N 0.105 119.377 119.300 -0.047 0.000 3.318 249 C HA 0.889 5.349 4.460 -0.000 0.000 0.322 249 C C -1.124 173.791 174.990 -0.125 0.000 1.398 249 C CA -0.676 58.358 59.018 0.028 0.000 1.339 249 C CB 0.508 28.363 27.740 0.191 0.000 1.668 249 C HN 0.912 nan 8.230 nan 0.000 0.462 250 F N 0.983 120.994 119.950 0.103 0.000 2.397 250 F HA 0.792 5.318 4.527 -0.000 0.000 0.331 250 F C 1.085 176.985 175.800 0.166 0.000 1.090 250 F CA 1.501 59.550 58.000 0.080 0.000 1.065 250 F CB 2.114 41.147 39.000 0.054 0.000 1.184 250 F HN 1.218 nan 8.300 nan 0.000 0.499 251 G N -0.221 108.601 108.800 0.037 0.000 2.650 251 G HA2 0.543 4.502 3.960 -0.000 0.000 0.310 251 G HA3 0.543 4.502 3.960 -0.000 0.000 0.310 251 G C -0.374 173.833 174.900 -1.154 0.000 1.270 251 G CA -0.065 44.467 45.100 -0.948 0.000 0.810 251 G HN 1.217 nan 8.290 nan 0.000 0.493 252 G N -0.611 106.958 108.800 -2.051 0.000 2.645 252 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.246 252 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.246 252 G C -0.102 174.509 174.900 -0.481 0.000 1.322 252 G CA 0.202 44.837 45.100 -0.776 0.000 0.898 252 G HN 0.890 nan 8.290 nan 0.000 0.573 253 K N 1.521 121.814 120.400 -0.179 0.000 2.402 253 K HA 0.238 4.557 4.320 -0.000 0.000 0.285 253 K C 0.654 177.181 176.600 -0.122 0.000 1.054 253 K CA 0.436 56.671 56.287 -0.086 0.000 1.001 253 K CB 0.012 32.512 32.500 0.000 0.000 0.946 253 K HN 0.595 nan 8.250 nan 0.000 0.473 254 N N 2.502 121.134 118.700 -0.113 0.000 2.725 254 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 254 N C -0.904 174.626 175.510 0.033 0.000 1.103 254 N CA 0.993 54.038 53.050 -0.008 0.000 0.707 254 N CB -1.707 36.792 38.487 0.020 0.000 1.043 254 N HN 0.768 nan 8.380 nan 0.000 0.553 255 Y N -2.846 117.394 120.300 -0.100 0.000 3.825 255 Y HA -0.314 4.235 4.550 -0.000 0.000 0.221 255 Y C 1.518 177.387 175.900 -0.052 0.000 1.195 255 Y CA 1.098 59.135 58.100 -0.105 0.000 1.699 255 Y CB -2.357 36.053 38.460 -0.084 0.000 1.531 255 Y HN 0.470 nan 8.280 nan 0.000 0.640 256 S N -1.867 113.829 115.700 -0.006 0.000 2.575 256 S HA 0.226 4.696 4.470 -0.000 0.000 0.215 256 S C 0.271 174.878 174.600 0.012 0.000 0.966 256 S CA 0.028 58.236 58.200 0.013 0.000 0.911 256 S CB 0.286 63.470 63.200 -0.025 0.000 0.780 256 S HN 0.495 nan 8.310 nan 0.000 0.514 257 E N 1.072 121.245 120.200 -0.045 0.000 2.212 257 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 257 E C -1.084 175.335 176.600 -0.302 0.000 0.902 257 E CA -0.549 55.721 56.400 -0.218 0.000 0.779 257 E CB 1.756 31.238 29.700 -0.362 0.000 1.172 257 E HN 0.328 nan 8.360 nan 0.000 0.409 258 M N 3.026 122.307 119.600 -0.530 0.000 2.238 258 M HA 0.353 4.833 4.480 -0.000 0.000 0.350 258 M C -1.755 174.168 176.300 -0.628 0.000 1.138 258 M CA -0.540 54.321 55.300 -0.731 0.000 1.040 258 M CB 0.672 32.701 32.600 -0.952 0.000 1.639 258 M HN 0.535 nan 8.290 nan 0.000 0.451 259 Y N 3.473 123.601 120.300 -0.287 0.000 2.341 259 Y HA 0.602 5.152 4.550 -0.000 0.000 0.337 259 Y C -0.512 175.298 175.900 -0.149 0.000 1.014 259 Y CA -0.664 57.342 58.100 -0.158 0.000 1.111 259 Y CB 1.751 40.179 38.460 -0.053 0.000 1.194 259 Y HN 0.370 nan 8.280 nan 0.000 0.462 260 V N 2.771 122.699 119.914 0.023 0.000 2.531 260 V HA 0.455 4.574 4.120 -0.000 0.000 0.301 260 V C -0.190 175.931 176.094 0.046 0.000 1.034 260 V CA -0.992 61.313 62.300 0.008 0.000 0.865 260 V CB 1.854 33.656 31.823 -0.036 0.000 0.995 260 V HN 0.882 nan 8.190 nan 0.000 0.424 261 T N 0.770 115.338 114.554 0.024 0.000 2.927 261 T HA 0.813 5.163 4.350 -0.000 0.000 0.281 261 T C -0.091 174.643 174.700 0.057 0.000 0.998 261 T CA -0.502 61.604 62.100 0.011 0.000 1.019 261 T CB 1.702 70.577 68.868 0.011 0.000 1.061 261 T HN 1.200 nan 8.240 nan 0.000 0.518 262 C N -0.949 118.393 119.300 0.070 0.000 3.314 262 C HA 0.968 5.428 4.460 -0.000 0.000 0.344 262 C C -0.677 174.373 174.990 0.100 0.000 1.461 262 C CA -0.964 58.106 59.018 0.087 0.000 1.249 262 C CB 0.827 28.607 27.740 0.066 0.000 1.632 262 C HN 1.357 nan 8.230 nan 0.000 0.452 263 A N 0.174 123.060 122.820 0.111 0.000 2.365 263 A HA 0.864 5.184 4.320 -0.000 0.000 0.318 263 A C 0.471 178.107 177.584 0.088 0.000 1.091 263 A CA -0.549 51.564 52.037 0.126 0.000 0.763 263 A CB 1.199 20.330 19.000 0.217 0.000 1.248 263 A HN 1.109 nan 8.150 nan 0.000 0.442 264 R N 0.706 121.253 120.500 0.079 0.000 2.254 264 R HA 0.065 4.405 4.340 -0.000 0.000 0.193 264 R C -0.777 175.558 176.300 0.059 0.000 0.929 264 R CA -0.014 56.121 56.100 0.058 0.000 1.038 264 R CB 0.136 30.466 30.300 0.051 0.000 1.009 264 R HN 0.761 nan 8.270 nan 0.000 0.512 265 D N 0.104 120.549 120.400 0.075 0.000 2.443 265 D HA 0.183 4.823 4.640 -0.000 0.000 0.239 265 D C 0.819 177.168 176.300 0.081 0.000 1.136 265 D CA 1.834 55.877 54.000 0.071 0.000 0.879 265 D CB 1.119 41.964 40.800 0.075 0.000 1.195 265 D HN 0.413 nan 8.370 nan 0.000 0.443 266 G N 1.463 110.301 108.800 0.063 0.000 2.176 266 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 266 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 266 G C 0.312 175.236 174.900 0.040 0.000 0.979 266 G CA -0.056 45.082 45.100 0.064 0.000 0.641 266 G HN 0.372 nan 8.290 nan 0.000 0.530 267 M N 1.804 121.422 119.600 0.030 0.000 2.249 267 M HA 0.416 4.896 4.480 -0.000 0.000 0.351 267 M C 0.351 176.658 176.300 0.012 0.000 1.180 267 M CA -0.433 54.874 55.300 0.012 0.000 1.127 267 M CB 0.802 33.408 32.600 0.010 0.000 1.546 267 M HN 0.441 nan 8.290 nan 0.000 0.461 268 D N 2.535 122.938 120.400 0.005 0.000 2.387 268 D HA 0.414 5.054 4.640 -0.000 0.000 0.255 268 D C -2.359 173.943 176.300 0.004 0.000 1.081 268 D CA -1.985 52.019 54.000 0.006 0.000 0.994 268 D CB 0.034 40.837 40.800 0.004 0.000 1.127 268 D HN 0.155 nan 8.370 nan 0.000 0.513 269 P HA -0.166 nan 4.420 nan 0.000 0.216 269 P C 1.145 178.446 177.300 0.002 0.000 1.150 269 P CA 1.464 64.567 63.100 0.004 0.000 0.843 269 P CB 0.213 31.915 31.700 0.004 0.000 0.787 270 E N -0.574 119.626 120.200 0.000 0.000 2.072 270 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 270 E C 2.194 178.791 176.600 -0.006 0.000 0.985 270 E CA 1.350 57.748 56.400 -0.003 0.000 0.801 270 E CB -0.902 28.796 29.700 -0.004 0.000 0.750 270 E HN 0.126 nan 8.360 nan 0.000 0.452 271 G N 1.266 110.062 108.800 -0.007 0.000 2.418 271 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.217 271 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.217 271 G C 1.586 176.482 174.900 -0.007 0.000 1.158 271 G CA 0.703 45.796 45.100 -0.012 0.000 0.771 271 G HN 0.207 nan 8.290 nan 0.000 0.545 272 L N -0.465 120.758 121.223 -0.001 0.000 2.083 272 L HA 0.095 4.435 4.340 -0.000 0.000 0.209 272 L C 1.045 177.918 176.870 0.006 0.000 1.083 272 L CA -0.168 54.676 54.840 0.005 0.000 0.752 272 L CB -0.357 41.707 42.059 0.009 0.000 0.899 272 L HN 0.110 nan 8.230 nan 0.000 0.433 273 L N -0.365 120.859 121.223 0.003 0.000 2.380 273 L HA 0.119 4.459 4.340 -0.000 0.000 0.273 273 L C 0.940 177.809 176.870 -0.001 0.000 1.138 273 L CA 0.900 55.741 54.840 0.002 0.000 0.832 273 L CB 0.764 42.823 42.059 0.001 0.000 1.124 273 L HN 0.183 nan 8.230 nan 0.000 0.454 274 R N 0.896 121.396 120.500 -0.001 0.000 2.371 274 R HA -0.160 4.180 4.340 -0.000 0.000 0.250 274 R C -0.026 176.272 176.300 -0.004 0.000 0.674 274 R CA 0.979 57.075 56.100 -0.006 0.000 1.663 274 R CB -0.836 29.456 30.300 -0.012 0.000 1.263 274 R HN 0.681 nan 8.270 nan 0.000 0.512 275 Q N 0.880 120.680 119.800 0.001 0.000 2.831 275 Q HA 0.233 4.573 4.340 -0.000 0.000 0.366 275 Q C -2.181 173.838 176.000 0.031 0.000 0.899 275 Q CA -1.437 54.372 55.803 0.011 0.000 0.987 275 Q CB 1.632 30.366 28.738 -0.007 0.000 1.382 275 Q HN 0.204 nan 8.270 nan 0.000 0.403 276 P HA -0.132 nan 4.420 nan 0.000 0.230 276 P C 0.090 177.413 177.300 0.038 0.000 1.158 276 P CA 0.962 64.079 63.100 0.028 0.000 0.769 276 P CB 0.392 32.103 31.700 0.018 0.000 0.807 277 E N -0.260 119.986 120.200 0.076 0.000 2.444 277 E HA 0.291 4.641 4.350 -0.000 0.000 0.191 277 E C 0.537 177.227 176.600 0.150 0.000 1.041 277 E CA -0.506 55.944 56.400 0.085 0.000 0.883 277 E CB -0.006 29.759 29.700 0.108 0.000 1.024 277 E HN 0.151 nan 8.360 nan 0.000 0.470 278 A N 0.712 123.601 122.820 0.114 0.000 2.587 278 A HA 0.288 4.608 4.320 -0.000 0.000 0.235 278 A C 1.508 179.143 177.584 0.086 0.000 1.044 278 A CA 0.939 53.037 52.037 0.101 0.000 0.754 278 A CB -0.333 18.696 19.000 0.047 0.000 0.968 278 A HN 0.450 nan 8.150 nan 0.000 0.509 279 G N 1.339 110.198 108.800 0.098 0.000 2.179 279 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.260 279 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.260 279 G C 0.978 175.888 174.900 0.017 0.000 0.977 279 G CA 0.698 45.837 45.100 0.065 0.000 0.641 279 G HN 1.983 nan 8.290 nan 0.000 0.533 280 G N -0.682 108.123 108.800 0.008 0.000 2.621 280 G HA2 0.546 4.505 3.960 -0.000 0.000 0.271 280 G HA3 0.546 4.505 3.960 -0.000 0.000 0.271 280 G C 0.097 174.820 174.900 -0.295 0.000 1.236 280 G CA -0.557 44.405 45.100 -0.230 0.000 0.958 280 G HN 0.376 nan 8.290 nan 0.000 0.512 281 I N 0.512 120.776 120.570 -0.510 0.000 2.315 281 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 281 I C -0.667 175.143 176.117 -0.511 0.000 1.006 281 I CA -0.514 60.502 61.300 -0.473 0.000 1.265 281 I CB 0.577 38.188 38.000 -0.649 0.000 1.387 281 I HN 0.153 nan 8.210 nan 0.000 0.475 282 F N 5.150 124.984 119.950 -0.194 0.000 2.458 282 F HA 0.470 4.997 4.527 -0.000 0.000 0.330 282 F C 0.559 176.220 175.800 -0.232 0.000 1.082 282 F CA -0.678 57.211 58.000 -0.185 0.000 0.995 282 F CB 1.684 40.588 39.000 -0.159 0.000 1.170 282 F HN 0.307 nan 8.300 nan 0.000 0.478 283 K N 3.822 124.144 120.400 -0.131 0.000 2.323 283 K HA 0.612 4.931 4.320 -0.000 0.000 0.259 283 K C -1.447 174.994 176.600 -0.264 0.000 0.947 283 K CA -0.418 55.632 56.287 -0.395 0.000 0.819 283 K CB 1.040 33.262 32.500 -0.464 0.000 1.109 283 K HN 0.637 nan 8.250 nan 0.000 0.429 284 I N 4.447 124.816 120.570 -0.335 0.000 2.330 284 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 284 I C 0.185 176.158 176.117 -0.240 0.000 1.001 284 I CA -0.702 60.454 61.300 -0.240 0.000 1.193 284 I CB 1.660 39.512 38.000 -0.247 0.000 1.345 284 I HN 0.692 nan 8.210 nan 0.000 0.461 285 T N 0.870 115.327 114.554 -0.162 0.000 2.940 285 T HA 0.690 5.040 4.350 -0.000 0.000 0.288 285 T C 0.794 175.447 174.700 -0.079 0.000 1.033 285 T CA -0.063 61.962 62.100 -0.126 0.000 1.033 285 T CB 1.892 70.695 68.868 -0.107 0.000 1.079 285 T HN 0.980 nan 8.240 nan 0.000 0.496 286 G N 0.376 109.143 108.800 -0.054 0.000 2.141 286 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.231 286 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.231 286 G C 0.635 175.532 174.900 -0.005 0.000 0.984 286 G CA 0.180 45.265 45.100 -0.026 0.000 0.660 286 G HN 0.776 nan 8.290 nan 0.000 0.525 287 L N 0.382 121.604 121.223 -0.002 0.000 2.291 287 L HA 0.291 4.631 4.340 -0.000 0.000 0.214 287 L C 2.360 179.275 176.870 0.076 0.000 1.120 287 L CA 1.106 55.975 54.840 0.048 0.000 0.799 287 L CB -0.327 41.752 42.059 0.035 0.000 0.925 287 L HN 1.132 nan 8.230 nan 0.000 0.446 288 G N 0.851 109.678 108.800 0.045 0.000 2.160 288 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.251 288 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.251 288 G C 0.089 175.022 174.900 0.055 0.000 1.008 288 G CA 0.349 45.474 45.100 0.042 0.000 0.724 288 G HN 0.372 nan 8.290 nan 0.000 0.514 289 V N -3.165 116.786 119.914 0.063 0.000 3.007 289 V HA 0.976 5.096 4.120 -0.000 0.000 0.311 289 V C -0.328 175.703 176.094 -0.104 0.000 1.120 289 V CA -0.669 61.647 62.300 0.027 0.000 0.980 289 V CB 2.126 34.045 31.823 0.160 0.000 1.033 289 V HN 0.885 nan 8.190 nan 0.000 0.429 290 K N 2.409 122.667 120.400 -0.237 0.000 2.267 290 K HA 0.910 5.230 4.320 -0.000 0.000 0.246 290 K C 0.109 176.235 176.600 -0.790 0.000 0.954 290 K CA -0.246 55.808 56.287 -0.388 0.000 0.824 290 K CB 2.244 34.657 32.500 -0.145 0.000 1.167 290 K HN 1.063 nan 8.250 nan 0.000 0.431 291 G N 1.488 109.655 108.800 -1.054 0.000 2.641 291 G HA2 0.591 4.550 3.960 -0.000 0.000 0.239 291 G HA3 0.591 4.550 3.960 -0.000 0.000 0.239 291 G C -0.319 174.343 174.900 -0.397 0.000 1.402 291 G CA -0.992 43.610 45.100 -0.831 0.000 1.046 291 G HN 0.816 nan 8.290 nan 0.000 0.565 292 I N -3.412 116.914 120.570 -0.407 0.000 2.969 292 I HA 0.804 4.973 4.170 -0.000 0.000 0.307 292 I C 0.140 175.742 176.117 -0.859 0.000 1.149 292 I CA -1.474 59.484 61.300 -0.569 0.000 1.008 292 I CB 2.029 39.868 38.000 -0.269 0.000 1.232 292 I HN 0.662 nan 8.210 nan 0.000 0.435 293 A N 3.688 125.961 122.820 -0.912 0.000 2.425 293 A HA 0.587 4.906 4.320 -0.000 0.000 0.242 293 A C -2.233 175.129 177.584 -0.370 0.000 1.077 293 A CA -0.887 50.803 52.037 -0.579 0.000 0.781 293 A CB -0.771 18.102 19.000 -0.212 0.000 1.020 293 A HN 0.690 nan 8.150 nan 0.000 0.494 294 P HA 0.292 nan 4.420 nan 0.000 0.274 294 P C -1.098 176.025 177.300 -0.296 0.000 1.246 294 P CA 0.023 63.011 63.100 -0.187 0.000 0.795 294 P CB 0.332 32.065 31.700 0.054 0.000 1.006 295 Y N -0.819 119.504 120.300 0.038 0.000 2.326 295 Y HA 0.406 4.956 4.550 -0.000 0.000 0.324 295 Y C 1.423 177.319 175.900 -0.006 0.000 1.291 295 Y CA -0.230 57.858 58.100 -0.020 0.000 1.348 295 Y CB 0.758 39.147 38.460 -0.118 0.000 1.294 295 Y HN 0.249 nan 8.280 nan 0.000 0.525 296 S N 0.918 116.707 115.700 0.149 0.000 2.482 296 S HA 0.335 4.805 4.470 -0.000 0.000 0.303 296 S C -1.322 173.319 174.600 0.068 0.000 1.091 296 S CA -0.625 57.622 58.200 0.079 0.000 1.057 296 S CB 0.200 63.427 63.200 0.045 0.000 1.031 296 S HN 0.466 nan 8.310 nan 0.000 0.485 297 Y N 4.034 124.295 120.300 -0.064 0.000 2.610 297 Y HA 0.356 4.906 4.550 -0.000 0.000 0.332 297 Y C 0.832 176.714 175.900 -0.031 0.000 1.201 297 Y CA 0.353 58.417 58.100 -0.059 0.000 1.465 297 Y CB 0.636 39.044 38.460 -0.087 0.000 1.283 297 Y HN 0.745 nan 8.280 nan 0.000 0.563 298 A N 4.644 127.040 122.820 -0.706 0.000 2.308 298 A HA 0.387 4.707 4.320 -0.000 0.000 0.217 298 A C 1.001 178.193 177.584 -0.653 0.000 1.216 298 A CA 0.512 52.236 52.037 -0.521 0.000 0.864 298 A CB -0.718 18.088 19.000 -0.322 0.000 0.902 298 A HN 0.887 nan 8.150 nan 0.000 0.499 299 G N 0.000 108.026 108.800 -1.290 0.000 5.446 299 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 299 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 299 G CA 0.000 44.757 45.100 -0.571 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925