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 2i69_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNcLGMSNRD FLEGVSGATW VDLVLEGDSc VTIMSKDKPT IDVKMMNMEA DATA SEQUENCE ANLAEVRSYc YLATVSDLST KAAcPTMGEA HNDKRADPAF VcRQGVVDRG DATA SEQUENCE WGNGcGLFGK GSIDTcAKFA cSTKAIGRTI LKENIKYEVA IFVHGPTTVE DATA SEQUENCE SHGNYSTQVG ATQAGRFSIT PAAPSYTLKL GEYGEVTVDc EPRSGIDTNA DATA SEQUENCE YYVMTVGTKT FLVHREWFMD LNLPWSSAGS TVWRNRETLM EFEEPHATKQ DATA SEQUENCE SVIALGSQEG ALHQALAGAI PVEFSSNTVK LTSGHLKcRV KMEKLQLKGT DATA SEQUENCE TYGVcSKAFK FLGTPADTGH GTVVLELQYT GTDGPcKVPI SSVASLNDLT DATA SEQUENCE PVGRLVTVNP FVSVATANAK VLIELEPPFG DSYIVVGRGE QQINHHWHKS DATA SEQUENCE GSS 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.734 175.800 -0.109 0.000 0.967 1 F CA 0.000 57.934 58.000 -0.111 0.000 1.383 1 F CB 0.000 38.939 39.000 -0.101 0.000 1.145 2 N N 0.380 118.565 118.700 -0.857 0.000 2.240 2 N HA 0.404 5.144 4.740 -0.000 0.000 0.302 2 N C 0.336 175.580 175.510 -0.443 0.000 1.106 2 N CA -0.322 52.205 53.050 -0.871 0.000 0.778 2 N CB 2.174 39.921 38.487 -1.234 0.000 1.431 2 N HN 0.191 nan 8.380 nan 0.000 0.479 3 c N 0.277 118.695 118.600 -0.304 0.000 2.466 3 c HA 0.093 4.663 4.570 -0.000 0.000 0.278 3 c C 1.241 175.230 174.090 -0.168 0.000 1.288 3 c CA -0.172 56.033 56.329 -0.206 0.000 1.722 3 c CB -0.742 41.650 42.510 -0.197 0.000 2.017 3 c HN 0.572 nan 8.230 nan 0.000 0.488 4 L N 1.920 123.053 121.223 -0.150 0.000 2.700 4 L HA 0.339 4.679 4.340 -0.000 0.000 0.276 4 L C 1.144 177.955 176.870 -0.098 0.000 1.200 4 L CA 1.549 56.321 54.840 -0.113 0.000 0.951 4 L CB -0.618 41.309 42.059 -0.221 0.000 1.226 4 L HN 0.603 nan 8.230 nan 0.000 0.489 5 G N 3.569 112.352 108.800 -0.030 0.000 2.184 5 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.206 5 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.206 5 G C 0.233 175.146 174.900 0.022 0.000 0.995 5 G CA 0.081 45.175 45.100 -0.009 0.000 0.651 5 G HN 0.530 nan 8.290 nan 0.000 0.511 6 M N 1.231 120.854 119.600 0.038 0.000 2.423 6 M HA 0.424 4.904 4.480 -0.000 0.000 0.335 6 M C 1.600 178.008 176.300 0.181 0.000 1.177 6 M CA -0.071 55.259 55.300 0.050 0.000 1.038 6 M CB 1.664 34.252 32.600 -0.021 0.000 1.641 6 M HN 0.091 nan 8.290 nan 0.000 0.455 7 S N 0.263 116.044 115.700 0.136 0.000 2.436 7 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 7 S C 0.956 175.693 174.600 0.229 0.000 1.014 7 S CA 0.563 58.875 58.200 0.188 0.000 0.950 7 S CB -0.216 63.032 63.200 0.080 0.000 0.784 7 S HN 0.689 nan 8.310 nan 0.000 0.504 8 N N 1.997 120.758 118.700 0.102 0.000 3.250 8 N HA 0.219 4.959 4.740 -0.000 0.000 0.307 8 N C -0.570 174.928 175.510 -0.021 0.000 1.355 8 N CA 0.043 53.124 53.050 0.051 0.000 1.192 8 N CB 0.042 38.541 38.487 0.020 0.000 1.478 8 N HN 0.346 nan 8.380 nan 0.000 0.543 9 R N 0.235 120.691 120.500 -0.074 0.000 2.589 9 R HA 0.334 4.674 4.340 -0.000 0.000 0.293 9 R C -1.156 175.009 176.300 -0.225 0.000 0.963 9 R CA -0.561 55.366 56.100 -0.288 0.000 0.905 9 R CB 1.256 31.161 30.300 -0.658 0.000 1.144 9 R HN 0.121 nan 8.270 nan 0.000 0.459 10 D N 1.892 122.134 120.400 -0.264 0.000 2.419 10 D HA 0.344 4.984 4.640 -0.000 0.000 0.234 10 D C -1.147 174.946 176.300 -0.344 0.000 1.014 10 D CA -0.193 53.730 54.000 -0.129 0.000 0.919 10 D CB 1.586 42.355 40.800 -0.053 0.000 1.366 10 D HN 0.244 nan 8.370 nan 0.000 0.490 11 F N 0.731 120.643 119.950 -0.064 0.000 2.482 11 F HA 0.500 5.027 4.527 0.000 0.000 0.331 11 F C -0.054 175.722 175.800 -0.041 0.000 1.115 11 F CA -0.620 57.345 58.000 -0.059 0.000 0.955 11 F CB 1.380 40.345 39.000 -0.060 0.000 1.136 11 F HN -0.043 nan 8.300 nan 0.000 0.452 12 L N 3.672 124.937 121.223 0.070 0.000 2.370 12 L HA 0.538 4.878 4.340 -0.000 0.000 0.266 12 L C -0.914 175.968 176.870 0.019 0.000 1.002 12 L CA -0.825 54.035 54.840 0.035 0.000 0.818 12 L CB 2.140 44.196 42.059 -0.004 0.000 1.325 12 L HN 0.491 nan 8.230 nan 0.000 0.418 13 E N 1.760 121.957 120.200 -0.006 0.000 2.183 13 E HA 0.403 4.753 4.350 -0.000 0.000 0.271 13 E C -0.116 176.433 176.600 -0.085 0.000 0.919 13 E CA -0.860 55.519 56.400 -0.034 0.000 0.781 13 E CB 1.744 31.426 29.700 -0.029 0.000 1.140 13 E HN 0.633 nan 8.360 nan 0.000 0.402 14 G N 1.619 110.355 108.800 -0.107 0.000 2.272 14 G HA2 0.168 4.128 3.960 -0.000 0.000 0.247 14 G HA3 0.168 4.128 3.960 -0.000 0.000 0.247 14 G C 0.427 175.199 174.900 -0.214 0.000 1.272 14 G CA -0.556 44.429 45.100 -0.191 0.000 0.921 14 G HN 0.349 nan 8.290 nan 0.000 0.495 15 V N 2.530 122.252 119.914 -0.321 0.000 2.795 15 V HA -0.113 4.007 4.120 -0.000 0.000 0.298 15 V C 1.479 177.465 176.094 -0.180 0.000 1.107 15 V CA 0.692 62.831 62.300 -0.268 0.000 1.270 15 V CB -0.386 31.204 31.823 -0.388 0.000 0.831 15 V HN 1.035 nan 8.190 nan 0.000 0.473 16 S N 5.140 120.775 115.700 -0.109 0.000 3.298 16 S HA 0.189 4.659 4.470 -0.000 0.000 0.389 16 S C 1.301 175.861 174.600 -0.066 0.000 1.186 16 S CA 0.596 58.754 58.200 -0.071 0.000 1.034 16 S CB -0.750 62.423 63.200 -0.045 0.000 0.735 16 S HN 2.651 nan 8.310 nan 0.000 0.510 17 G N 2.737 111.503 108.800 -0.056 0.000 2.256 17 G HA2 0.213 4.173 3.960 -0.000 0.000 0.272 17 G HA3 0.213 4.173 3.960 -0.000 0.000 0.272 17 G C 0.055 174.938 174.900 -0.028 0.000 1.076 17 G CA 0.016 45.098 45.100 -0.031 0.000 0.882 17 G HN 1.792 nan 8.290 nan 0.000 0.497 18 A N -1.778 120.999 122.820 -0.072 0.000 2.602 18 A HA 0.949 5.269 4.320 -0.000 0.000 0.290 18 A C 0.774 178.288 177.584 -0.116 0.000 1.114 18 A CA 0.702 52.699 52.037 -0.065 0.000 0.683 18 A CB 0.641 19.546 19.000 -0.159 0.000 1.281 18 A HN 1.567 nan 8.150 nan 0.000 0.416 19 T N -1.241 113.307 114.554 -0.010 0.000 3.042 19 T HA 0.189 4.539 4.350 -0.000 0.000 0.245 19 T C 0.576 175.287 174.700 0.017 0.000 1.029 19 T CA 1.025 63.149 62.100 0.039 0.000 1.120 19 T CB -0.235 68.716 68.868 0.138 0.000 0.917 19 T HN 0.968 nan 8.240 nan 0.000 0.467 20 W N 1.335 122.641 121.300 0.009 0.000 2.390 20 W HA 0.700 5.360 4.660 0.000 0.000 0.362 20 W C -1.463 175.064 176.519 0.014 0.000 1.206 20 W CA -1.276 56.076 57.345 0.011 0.000 1.355 20 W CB 0.309 29.774 29.460 0.009 0.000 1.278 20 W HN -0.109 nan 8.180 nan 0.000 0.653 21 V N 1.382 121.416 119.914 0.199 0.000 2.888 21 V HA 0.158 4.278 4.120 -0.000 0.000 0.309 21 V C -0.952 175.310 176.094 0.279 0.000 1.114 21 V CA -0.759 61.559 62.300 0.030 0.000 0.940 21 V CB 2.056 33.859 31.823 -0.032 0.000 1.021 21 V HN 0.407 nan 8.190 nan 0.000 0.426 22 D N 4.134 124.691 120.400 0.262 0.000 2.198 22 D HA 0.683 5.322 4.640 -0.000 0.000 0.245 22 D C -0.307 176.063 176.300 0.116 0.000 1.079 22 D CA 0.059 54.197 54.000 0.230 0.000 0.854 22 D CB 1.803 42.764 40.800 0.269 0.000 1.148 22 D HN 0.589 nan 8.370 nan 0.000 0.456 23 L N -0.894 120.386 121.223 0.095 0.000 2.277 23 L HA 0.812 5.152 4.340 -0.000 0.000 0.254 23 L C -0.969 175.932 176.870 0.051 0.000 1.044 23 L CA -1.205 53.670 54.840 0.058 0.000 0.842 23 L CB 2.034 44.119 42.059 0.043 0.000 1.422 23 L HN 0.105 nan 8.230 nan 0.000 0.422 24 V N 1.886 121.821 119.914 0.035 0.000 2.483 24 V HA 0.519 4.639 4.120 -0.000 0.000 0.297 24 V C -0.448 175.662 176.094 0.027 0.000 1.027 24 V CA -0.370 61.952 62.300 0.038 0.000 0.855 24 V CB 1.682 33.530 31.823 0.041 0.000 0.995 24 V HN 0.721 nan 8.190 nan 0.000 0.424 25 L N 6.202 127.437 121.223 0.020 0.000 2.418 25 L HA 0.631 4.971 4.340 -0.000 0.000 0.265 25 L C 0.300 177.198 176.870 0.047 0.000 1.143 25 L CA -0.199 54.649 54.840 0.012 0.000 0.809 25 L CB 1.055 43.105 42.059 -0.017 0.000 1.124 25 L HN 0.663 nan 8.230 nan 0.000 0.456 26 E N 0.768 120.994 120.200 0.042 0.000 2.392 26 E HA 0.340 4.690 4.350 -0.000 0.000 0.269 26 E C -0.475 176.160 176.600 0.057 0.000 0.924 26 E CA -0.962 55.480 56.400 0.071 0.000 0.784 26 E CB 1.593 31.325 29.700 0.054 0.000 1.292 26 E HN 0.671 nan 8.360 nan 0.000 0.447 27 G N -0.126 108.719 108.800 0.074 0.000 2.349 27 G HA2 0.181 4.141 3.960 -0.000 0.000 0.232 27 G HA3 0.181 4.141 3.960 -0.000 0.000 0.232 27 G C 0.588 175.505 174.900 0.030 0.000 1.240 27 G CA 0.623 45.757 45.100 0.056 0.000 0.870 27 G HN 0.813 nan 8.290 nan 0.000 0.528 28 D N -0.862 119.547 120.400 0.016 0.000 2.859 28 D HA 0.207 4.847 4.640 -0.000 0.000 0.215 28 D C 0.667 176.964 176.300 -0.004 0.000 1.253 28 D CA 1.759 55.759 54.000 0.000 0.000 0.673 28 D CB -1.411 nan 40.800 nan 0.000 0.941 28 D HN 1.922 nan 8.370 nan 0.000 0.394 29 S N -1.526 114.167 115.700 -0.012 0.000 2.565 29 S HA 0.672 5.142 4.470 -0.000 0.000 0.269 29 S C -0.917 173.656 174.600 -0.045 0.000 1.153 29 S CA -0.108 58.078 58.200 -0.024 0.000 0.835 29 S CB 2.201 65.397 63.200 -0.007 0.000 1.122 29 S HN 1.527 nan 8.310 nan 0.000 0.462 30 c N 2.122 120.677 118.600 -0.075 0.000 2.797 30 c HA 0.891 5.461 4.570 -0.000 0.000 0.306 30 c C -1.260 172.742 174.090 -0.147 0.000 1.207 30 c CA -0.030 56.234 56.329 -0.107 0.000 1.507 30 c CB 1.032 43.457 42.510 -0.141 0.000 2.028 30 c HN 0.888 nan 8.230 nan 0.000 0.475 31 V N 4.146 123.980 119.914 -0.133 0.000 2.623 31 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 31 V C -0.090 175.900 176.094 -0.172 0.000 1.054 31 V CA -0.239 61.959 62.300 -0.169 0.000 0.882 31 V CB 2.214 33.985 31.823 -0.087 0.000 1.002 31 V HN 0.946 nan 8.190 nan 0.000 0.424 32 T N 6.546 120.901 114.554 -0.331 0.000 2.749 32 T HA 0.680 5.030 4.350 -0.000 0.000 0.287 32 T C -0.269 174.325 174.700 -0.175 0.000 0.970 32 T CA -0.017 61.914 62.100 -0.281 0.000 0.980 32 T CB 0.601 69.134 68.868 -0.558 0.000 0.924 32 T HN 0.385 nan 8.240 nan 0.000 0.456 33 I N 3.786 124.313 120.570 -0.073 0.000 2.474 33 I HA 0.502 4.672 4.170 -0.000 0.000 0.294 33 I C -0.234 175.866 176.117 -0.030 0.000 1.005 33 I CA -0.717 60.563 61.300 -0.033 0.000 1.113 33 I CB 1.746 39.742 38.000 -0.006 0.000 1.289 33 I HN 0.386 nan 8.210 nan 0.000 0.436 34 M N 4.767 124.355 119.600 -0.019 0.000 2.326 34 M HA 0.477 4.957 4.480 -0.000 0.000 0.306 34 M C -1.064 175.220 176.300 -0.025 0.000 1.054 34 M CA -0.311 54.976 55.300 -0.022 0.000 0.922 34 M CB 2.310 34.906 32.600 -0.006 0.000 1.632 34 M HN 0.429 nan 8.290 nan 0.000 0.436 35 S N 1.802 117.488 115.700 -0.023 0.000 2.538 35 S HA 0.451 4.921 4.470 -0.000 0.000 0.288 35 S C -0.891 173.700 174.600 -0.015 0.000 1.108 35 S CA -1.145 57.040 58.200 -0.026 0.000 0.971 35 S CB 1.769 64.956 63.200 -0.022 0.000 1.041 35 S HN 0.546 nan 8.310 nan 0.000 0.483 36 K N 2.336 122.726 120.400 -0.017 0.000 2.504 36 K HA 0.016 4.336 4.320 -0.000 0.000 0.278 36 K C -0.402 176.200 176.600 0.004 0.000 1.025 36 K CA 0.438 56.720 56.287 -0.007 0.000 1.093 36 K CB -0.120 32.373 32.500 -0.010 0.000 0.873 36 K HN 0.576 nan 8.250 nan 0.000 0.483 37 D N 0.822 121.230 120.400 0.013 0.000 3.079 37 D HA -0.174 4.466 4.640 -0.000 0.000 0.214 37 D C -0.636 175.686 176.300 0.037 0.000 1.145 37 D CA 1.333 55.349 54.000 0.026 0.000 0.958 37 D CB -0.788 40.025 40.800 0.022 0.000 1.117 37 D HN 0.547 nan 8.370 nan 0.000 0.416 38 K N 0.022 120.441 120.400 0.032 0.000 2.385 38 K HA 0.522 4.842 4.320 -0.000 0.000 0.248 38 K C -2.600 174.022 176.600 0.036 0.000 0.955 38 K CA -1.705 54.606 56.287 0.041 0.000 0.816 38 K CB 2.950 35.467 32.500 0.028 0.000 1.250 38 K HN -0.170 nan 8.250 nan 0.000 0.434 39 P HA 0.051 nan 4.420 nan 0.000 0.274 39 P C -0.541 176.748 177.300 -0.017 0.000 1.237 39 P CA -0.266 62.840 63.100 0.010 0.000 0.793 39 P CB 0.447 32.121 31.700 -0.044 0.000 0.977 40 T N 2.471 117.007 114.554 -0.030 0.000 2.916 40 T HA 0.354 4.704 4.350 -0.000 0.000 0.303 40 T C 0.609 175.349 174.700 0.067 0.000 1.025 40 T CA 0.231 62.285 62.100 -0.076 0.000 1.142 40 T CB -0.434 68.251 68.868 -0.305 0.000 0.947 40 T HN 0.310 nan 8.240 nan 0.000 0.544 41 I N -0.476 120.153 120.570 0.098 0.000 2.892 41 I HA 0.766 4.936 4.170 -0.000 0.000 0.306 41 I C -1.188 175.072 176.117 0.239 0.000 1.078 41 I CA -1.228 60.198 61.300 0.210 0.000 1.032 41 I CB 2.489 40.547 38.000 0.096 0.000 1.229 41 I HN 0.232 nan 8.210 nan 0.000 0.435 42 D N 3.170 123.755 120.400 0.308 0.000 2.391 42 D HA 0.584 5.224 4.640 -0.000 0.000 0.245 42 D C -0.796 175.593 176.300 0.148 0.000 1.069 42 D CA -0.146 53.977 54.000 0.205 0.000 0.831 42 D CB 2.637 43.568 40.800 0.219 0.000 1.204 42 D HN 0.361 nan 8.370 nan 0.000 0.503 43 V N 2.735 122.693 119.914 0.074 0.000 2.513 43 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 43 V C 0.060 176.166 176.094 0.020 0.000 1.035 43 V CA -0.666 61.681 62.300 0.079 0.000 0.889 43 V CB 1.908 33.783 31.823 0.086 0.000 0.988 43 V HN 0.356 nan 8.190 nan 0.000 0.440 44 K N 3.866 124.272 120.400 0.010 0.000 2.498 44 K HA 0.584 4.904 4.320 -0.000 0.000 0.254 44 K C -1.360 175.210 176.600 -0.050 0.000 0.933 44 K CA -0.972 55.298 56.287 -0.028 0.000 0.806 44 K CB 2.191 34.668 32.500 -0.040 0.000 1.301 44 K HN 0.622 nan 8.250 nan 0.000 0.432 45 M N 5.976 125.552 119.600 -0.040 0.000 2.261 45 M HA 0.208 4.688 4.480 -0.000 0.000 0.349 45 M C 0.082 176.363 176.300 -0.030 0.000 1.305 45 M CA -0.111 55.171 55.300 -0.029 0.000 1.240 45 M CB 0.501 33.104 32.600 0.005 0.000 1.394 45 M HN 0.716 nan 8.290 nan 0.000 0.438 46 M N 2.030 121.598 119.600 -0.055 0.000 2.349 46 M HA 0.174 4.654 4.480 -0.000 0.000 0.266 46 M C 0.092 176.367 176.300 -0.042 0.000 1.076 46 M CA 0.692 55.957 55.300 -0.058 0.000 1.126 46 M CB -1.112 31.433 32.600 -0.092 0.000 1.392 46 M HN 0.800 nan 8.290 nan 0.000 0.440 47 N N -0.321 118.363 118.700 -0.028 0.000 3.993 47 N HA 0.303 5.043 4.740 -0.000 0.000 0.204 47 N C -1.857 173.639 175.510 -0.023 0.000 1.071 47 N CA -0.195 52.837 53.050 -0.029 0.000 1.076 47 N CB 1.247 39.702 38.487 -0.054 0.000 1.644 47 N HN -0.008 nan 8.380 nan 0.000 0.650 48 M N 1.393 120.967 119.600 -0.044 0.000 2.183 48 M HA 0.497 4.977 4.480 -0.000 0.000 0.277 48 M C -1.418 174.793 176.300 -0.149 0.000 0.995 48 M CA -0.665 54.556 55.300 -0.131 0.000 0.969 48 M CB 2.386 34.950 32.600 -0.061 0.000 1.659 48 M HN 0.220 nan 8.290 nan 0.000 0.462 49 E N 1.838 121.916 120.200 -0.202 0.000 2.293 49 E HA 0.753 5.103 4.350 -0.000 0.000 0.270 49 E C -1.248 175.268 176.600 -0.139 0.000 0.879 49 E CA -0.883 55.440 56.400 -0.128 0.000 0.756 49 E CB 3.002 32.643 29.700 -0.099 0.000 1.208 49 E HN 0.808 nan 8.360 nan 0.000 0.428 50 A N 1.848 124.626 122.820 -0.071 0.000 2.258 50 A HA 0.734 5.054 4.320 -0.000 0.000 0.316 50 A C -0.607 176.978 177.584 0.002 0.000 1.279 50 A CA -0.281 51.730 52.037 -0.043 0.000 0.876 50 A CB 0.822 19.814 19.000 -0.013 0.000 1.170 50 A HN 0.560 nan 8.150 nan 0.000 0.520 51 A N 2.746 125.558 122.820 -0.014 0.000 2.386 51 A HA 0.749 5.069 4.320 -0.000 0.000 0.308 51 A C 0.354 177.946 177.584 0.014 0.000 1.128 51 A CA -0.750 51.285 52.037 -0.002 0.000 0.789 51 A CB 0.445 19.423 19.000 -0.036 0.000 1.325 51 A HN 1.078 nan 8.150 nan 0.000 0.437 52 N N -0.524 118.189 118.700 0.022 0.000 2.738 52 N HA -0.131 4.609 4.740 -0.000 0.000 0.249 52 N C -0.345 175.190 175.510 0.042 0.000 1.047 52 N CA 0.904 53.970 53.050 0.027 0.000 0.707 52 N CB -1.422 37.069 38.487 0.006 0.000 0.937 52 N HN 0.630 nan 8.380 nan 0.000 0.545 53 L N -0.055 121.215 121.223 0.079 0.000 2.479 53 L HA 0.349 4.689 4.340 -0.000 0.000 0.270 53 L C 1.324 178.209 176.870 0.025 0.000 1.236 53 L CA -0.128 54.744 54.840 0.054 0.000 0.823 53 L CB 0.256 42.356 42.059 0.070 0.000 1.098 53 L HN 0.234 nan 8.230 nan 0.000 0.500 54 A N 1.161 123.978 122.820 -0.006 0.000 2.301 54 A HA 0.242 4.562 4.320 -0.000 0.000 0.298 54 A C -0.043 177.504 177.584 -0.061 0.000 1.185 54 A CA -0.454 51.567 52.037 -0.026 0.000 0.830 54 A CB 0.393 19.374 19.000 -0.031 0.000 1.112 54 A HN 0.750 nan 8.150 nan 0.000 0.508 55 E N 3.018 123.186 120.200 -0.054 0.000 2.257 55 E HA 0.297 4.647 4.350 -0.000 0.000 0.278 55 E C 0.031 176.566 176.600 -0.108 0.000 1.049 55 E CA -0.474 55.880 56.400 -0.076 0.000 0.876 55 E CB 0.700 30.377 29.700 -0.038 0.000 1.035 55 E HN 0.411 nan 8.360 nan 0.000 0.419 56 V N 4.753 124.563 119.914 -0.173 0.000 2.365 56 V HA 0.017 4.137 4.120 -0.000 0.000 0.232 56 V C 1.718 177.734 176.094 -0.130 0.000 1.065 56 V CA 1.074 63.254 62.300 -0.200 0.000 1.054 56 V CB -0.408 31.156 31.823 -0.431 0.000 0.685 56 V HN 0.620 nan 8.190 nan 0.000 0.480 57 R N -0.631 119.817 120.500 -0.086 0.000 2.138 57 R HA 0.622 4.962 4.340 -0.000 0.000 0.129 57 R C -0.797 175.438 176.300 -0.108 0.000 1.410 57 R CA 0.281 56.276 56.100 -0.174 0.000 1.523 57 R CB 0.883 30.889 30.300 -0.492 0.000 1.468 57 R HN 0.484 nan 8.270 nan 0.000 0.550 58 S N -2.573 113.018 115.700 -0.181 0.000 2.843 58 S HA 0.276 4.746 4.470 -0.000 0.000 0.275 58 S C -2.264 172.358 174.600 0.037 0.000 0.814 58 S CA -0.735 57.477 58.200 0.021 0.000 0.912 58 S CB -0.010 63.172 63.200 -0.029 0.000 1.150 58 S HN 0.354 nan 8.310 nan 0.000 0.502 59 Y N 0.583 121.150 120.300 0.445 0.000 2.441 59 Y HA 0.513 5.063 4.550 -0.000 0.000 0.334 59 Y C 0.067 176.219 175.900 0.420 0.000 1.061 59 Y CA -1.088 57.269 58.100 0.428 0.000 1.032 59 Y CB 1.387 39.959 38.460 0.185 0.000 1.266 59 Y HN 0.886 nan 8.280 nan 0.000 0.441 60 c N 4.945 123.803 118.600 0.429 0.000 2.452 60 c HA 0.399 4.969 4.570 -0.000 0.000 0.379 60 c C 1.014 175.167 174.090 0.104 0.000 1.275 60 c CA -0.178 56.130 56.329 -0.034 0.000 2.056 60 c CB -1.054 41.150 42.510 -0.510 0.000 2.506 60 c HN 0.919 nan 8.230 nan 0.000 0.560 61 Y N 4.001 124.314 120.300 0.022 0.000 2.535 61 Y HA 0.534 5.084 4.550 0.000 0.000 0.264 61 Y C -0.120 175.774 175.900 -0.010 0.000 1.087 61 Y CA -0.379 57.734 58.100 0.022 0.000 1.285 61 Y CB -0.222 38.268 38.460 0.050 0.000 1.200 61 Y HN 0.417 nan 8.280 nan 0.000 0.514 62 L N 1.712 122.849 121.223 -0.144 0.000 2.381 62 L HA 0.935 5.275 4.340 -0.000 0.000 0.274 62 L C -0.775 175.950 176.870 -0.242 0.000 0.988 62 L CA -1.359 53.415 54.840 -0.111 0.000 0.824 62 L CB 1.550 43.560 42.059 -0.082 0.000 1.263 62 L HN 0.265 nan 8.230 nan 0.000 0.410 63 A N 2.765 125.442 122.820 -0.238 0.000 2.313 63 A HA 0.945 5.265 4.320 -0.000 0.000 0.323 63 A C -0.648 176.697 177.584 -0.398 0.000 1.133 63 A CA -0.492 51.272 52.037 -0.456 0.000 0.847 63 A CB 1.356 20.059 19.000 -0.496 0.000 1.308 63 A HN 0.685 nan 8.150 nan 0.000 0.475 64 T N 0.274 114.502 114.554 -0.544 0.000 2.861 64 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 64 T C -1.115 173.366 174.700 -0.366 0.000 1.003 64 T CA -0.340 61.543 62.100 -0.361 0.000 0.977 64 T CB 1.497 70.188 68.868 -0.295 0.000 0.996 64 T HN 0.493 nan 8.240 nan 0.000 0.448 65 V N 3.506 123.289 119.914 -0.219 0.000 2.350 65 V HA 0.705 4.825 4.120 -0.000 0.000 0.285 65 V C -0.035 175.984 176.094 -0.126 0.000 1.014 65 V CA -0.558 61.649 62.300 -0.156 0.000 0.831 65 V CB 1.198 32.957 31.823 -0.107 0.000 1.000 65 V HN 1.094 nan 8.190 nan 0.000 0.433 66 S N 1.774 117.398 115.700 -0.126 0.000 2.632 66 S HA 0.668 5.138 4.470 -0.000 0.000 0.289 66 S C -0.820 173.781 174.600 0.001 0.000 1.115 66 S CA -0.801 57.351 58.200 -0.079 0.000 0.889 66 S CB 1.751 64.891 63.200 -0.100 0.000 1.116 66 S HN 0.795 nan 8.310 nan 0.000 0.486 67 D N 0.270 120.705 120.400 0.059 0.000 3.205 67 D HA -0.099 4.541 4.640 -0.000 0.000 0.227 67 D C -1.234 175.198 176.300 0.221 0.000 1.171 67 D CA 0.483 54.582 54.000 0.165 0.000 0.929 67 D CB -1.375 39.605 40.800 0.300 0.000 0.900 67 D HN 0.400 nan 8.370 nan 0.000 0.404 68 L N 1.474 122.753 121.223 0.094 0.000 2.265 68 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 68 L C 0.819 177.712 176.870 0.039 0.000 1.058 68 L CA -0.026 54.850 54.840 0.060 0.000 0.809 68 L CB 1.380 43.428 42.059 -0.018 0.000 1.179 68 L HN 0.394 nan 8.230 nan 0.000 0.429 69 S N 1.395 117.119 115.700 0.040 0.000 2.600 69 S HA 0.872 5.342 4.470 -0.000 0.000 0.300 69 S C -0.345 174.263 174.600 0.013 0.000 1.087 69 S CA -0.566 57.635 58.200 0.001 0.000 0.965 69 S CB 2.136 65.313 63.200 -0.039 0.000 1.089 69 S HN 0.583 nan 8.310 nan 0.000 0.496 70 T N 1.080 115.635 114.554 0.003 0.000 3.109 70 T HA 0.482 4.832 4.350 -0.000 0.000 0.311 70 T C -1.425 173.277 174.700 0.005 0.000 1.011 70 T CA -0.585 61.526 62.100 0.019 0.000 1.026 70 T CB 1.061 69.945 68.868 0.026 0.000 1.047 70 T HN 0.762 nan 8.240 nan 0.000 0.448 71 K N 3.333 123.738 120.400 0.008 0.000 2.201 71 K HA 0.823 5.143 4.320 -0.000 0.000 0.278 71 K C -0.526 176.071 176.600 -0.005 0.000 1.027 71 K CA -0.417 55.867 56.287 -0.005 0.000 0.909 71 K CB 1.210 33.706 32.500 -0.007 0.000 1.062 71 K HN 0.745 nan 8.250 nan 0.000 0.465 72 A N 2.513 125.326 122.820 -0.011 0.000 2.355 72 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 72 A C -1.270 176.300 177.584 -0.022 0.000 1.117 72 A CA -0.558 51.473 52.037 -0.009 0.000 0.785 72 A CB 1.527 20.527 19.000 0.001 0.000 1.254 72 A HN 0.755 nan 8.150 nan 0.000 0.453 73 A N 1.082 123.887 122.820 -0.026 0.000 2.375 73 A HA 0.567 4.887 4.320 -0.000 0.000 0.295 73 A C -0.225 177.345 177.584 -0.023 0.000 1.066 73 A CA -0.398 51.618 52.037 -0.035 0.000 0.722 73 A CB 0.206 19.168 19.000 -0.064 0.000 1.206 73 A HN 1.021 nan 8.150 nan 0.000 0.435 74 c N 3.222 121.811 118.600 -0.019 0.000 2.702 74 c HA 0.292 4.862 4.570 -0.000 0.000 0.411 74 c C -1.805 172.279 174.090 -0.011 0.000 1.286 74 c CA -0.032 56.289 56.329 -0.014 0.000 1.979 74 c CB -0.321 42.181 42.510 -0.013 0.000 2.728 74 c HN 0.681 nan 8.230 nan 0.000 0.652 75 P HA 0.088 nan 4.420 nan 0.000 0.265 75 P C 0.805 178.107 177.300 0.003 0.000 1.187 75 P CA 1.901 65.001 63.100 0.001 0.000 0.766 75 P CB 0.326 32.032 31.700 0.010 0.000 0.820 76 T N -0.766 113.791 114.554 0.004 0.000 9.639 76 T HA -0.281 4.069 4.350 -0.000 0.000 0.362 76 T C 0.973 175.672 174.700 -0.001 0.000 1.812 76 T CA 1.538 63.641 62.100 0.005 0.000 2.782 76 T CB -2.186 66.689 68.868 0.012 0.000 2.606 76 T HN 0.346 nan 8.240 nan 0.000 1.105 77 M N 2.285 121.881 119.600 -0.008 0.000 2.691 77 M HA 0.370 4.850 4.480 -0.000 0.000 0.227 77 M C 1.941 178.225 176.300 -0.026 0.000 1.120 77 M CA 1.082 56.374 55.300 -0.014 0.000 1.034 77 M CB -1.632 30.957 32.600 -0.018 0.000 1.675 77 M HN 1.124 nan 8.290 nan 0.000 0.514 78 G N 1.653 110.438 108.800 -0.024 0.000 2.645 78 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.239 78 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.239 78 G C -0.525 174.327 174.900 -0.079 0.000 1.331 78 G CA -0.423 44.655 45.100 -0.037 0.000 0.890 78 G HN 0.536 nan 8.290 nan 0.000 0.572 79 E N 0.430 120.559 120.200 -0.119 0.000 2.259 79 E HA 0.540 4.890 4.350 -0.000 0.000 0.281 79 E C 0.728 177.037 176.600 -0.485 0.000 1.037 79 E CA -0.013 56.258 56.400 -0.215 0.000 0.854 79 E CB 0.576 30.197 29.700 -0.131 0.000 1.051 79 E HN 1.074 nan 8.360 nan 0.000 0.409 80 A N 4.737 127.355 122.820 -0.337 0.000 2.401 80 A HA 0.229 4.549 4.320 -0.000 0.000 0.259 80 A C -1.046 176.320 177.584 -0.364 0.000 1.103 80 A CA -0.204 51.648 52.037 -0.307 0.000 0.789 80 A CB 0.104 19.031 19.000 -0.122 0.000 1.035 80 A HN 0.803 nan 8.150 nan 0.000 0.491 81 H N 2.080 121.151 119.070 0.001 0.000 2.791 81 H HA 0.198 4.754 4.556 -0.000 0.000 0.272 81 H C -0.053 175.271 175.328 -0.008 0.000 1.188 81 H CA -0.825 55.222 56.048 -0.001 0.000 1.436 81 H CB 0.558 30.317 29.762 -0.004 0.000 1.467 81 H HN 0.715 nan 8.280 nan 0.000 0.500 82 N N 2.306 121.055 118.700 0.082 0.000 2.294 82 N HA -0.106 4.634 4.740 -0.000 0.000 0.263 82 N C 0.420 175.941 175.510 0.019 0.000 1.281 82 N CA 0.441 53.511 53.050 0.033 0.000 0.846 82 N CB 0.787 39.290 38.487 0.027 0.000 1.061 82 N HN 0.733 nan 8.380 nan 0.000 0.478 83 D N 2.936 123.326 120.400 -0.017 0.000 2.224 83 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 83 D C 1.027 177.283 176.300 -0.073 0.000 0.965 83 D CA 0.868 54.848 54.000 -0.033 0.000 0.852 83 D CB 0.094 40.870 40.800 -0.039 0.000 0.947 83 D HN 0.325 nan 8.370 nan 0.000 0.494 84 K N 0.432 120.746 120.400 -0.143 0.000 2.448 84 K HA -0.170 4.150 4.320 -0.000 0.000 0.200 84 K C 1.851 178.407 176.600 -0.073 0.000 1.045 84 K CA 0.449 56.588 56.287 -0.246 0.000 0.933 84 K CB -0.304 31.935 32.500 -0.434 0.000 0.755 84 K HN 0.331 nan 8.250 nan 0.000 0.481 85 R N 0.146 120.636 120.500 -0.016 0.000 2.189 85 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 85 R C 1.835 178.148 176.300 0.022 0.000 1.092 85 R CA 0.992 57.107 56.100 0.025 0.000 0.989 85 R CB -0.038 30.277 30.300 0.025 0.000 0.876 85 R HN 0.148 nan 8.270 nan 0.000 0.457 86 A N 0.138 122.960 122.820 0.004 0.000 2.209 86 A HA -0.057 4.263 4.320 -0.000 0.000 0.212 86 A C 0.308 177.913 177.584 0.036 0.000 1.158 86 A CA 0.398 52.440 52.037 0.009 0.000 0.742 86 A CB 0.009 19.006 19.000 -0.005 0.000 0.790 86 A HN 0.152 nan 8.150 nan 0.000 0.472 87 D N 0.085 120.526 120.400 0.068 0.000 2.313 87 D HA 0.230 4.870 4.640 -0.000 0.000 0.239 87 D C -1.388 175.010 176.300 0.163 0.000 1.142 87 D CA -1.852 52.233 54.000 0.142 0.000 0.847 87 D CB 1.392 42.341 40.800 0.248 0.000 1.082 87 D HN 0.058 nan 8.370 nan 0.000 0.480 88 P HA -0.171 nan 4.420 nan 0.000 0.216 88 P C 0.877 178.240 177.300 0.105 0.000 1.150 88 P CA 0.891 64.040 63.100 0.083 0.000 0.843 88 P CB 0.292 32.024 31.700 0.052 0.000 0.787 89 A N -1.930 120.974 122.820 0.140 0.000 2.119 89 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 89 A C 0.967 178.534 177.584 -0.028 0.000 1.152 89 A CA 0.397 52.469 52.037 0.059 0.000 0.708 89 A CB -0.856 18.146 19.000 0.004 0.000 0.805 89 A HN 0.075 nan 8.150 nan 0.000 0.460 90 F N -1.245 118.751 119.950 0.076 0.000 2.403 90 F HA 0.541 5.068 4.527 0.000 0.000 0.326 90 F C 0.055 175.907 175.800 0.088 0.000 1.081 90 F CA -0.582 57.470 58.000 0.087 0.000 1.041 90 F CB 1.757 40.798 39.000 0.068 0.000 1.234 90 F HN -0.201 nan 8.300 nan 0.000 0.503 91 V N 1.405 121.502 119.914 0.306 0.000 2.638 91 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 91 V C -1.034 175.234 176.094 0.290 0.000 1.052 91 V CA -0.865 61.571 62.300 0.226 0.000 0.885 91 V CB 1.630 33.562 31.823 0.182 0.000 0.999 91 V HN 0.840 nan 8.190 nan 0.000 0.424 92 c N 4.412 123.115 118.600 0.171 0.000 2.498 92 c HA 0.822 5.392 4.570 -0.000 0.000 0.316 92 c C -0.033 174.057 174.090 -0.000 0.000 1.209 92 c CA -0.976 55.445 56.329 0.154 0.000 1.518 92 c CB 1.652 44.234 42.510 0.119 0.000 2.147 92 c HN 0.890 nan 8.230 nan 0.000 0.483 93 R N 1.679 122.172 120.500 -0.010 0.000 2.476 93 R HA 0.406 4.746 4.340 -0.000 0.000 0.305 93 R C -0.507 175.793 176.300 -0.001 0.000 0.965 93 R CA -0.207 55.811 56.100 -0.138 0.000 0.867 93 R CB 0.917 30.922 30.300 -0.490 0.000 1.176 93 R HN 0.743 nan 8.270 nan 0.000 0.447 94 Q N 0.853 120.649 119.800 -0.007 0.000 2.394 94 Q HA 0.510 4.850 4.340 -0.000 0.000 0.248 94 Q C 0.141 176.148 176.000 0.012 0.000 0.992 94 Q CA 0.187 56.001 55.803 0.017 0.000 0.888 94 Q CB 1.537 30.286 28.738 0.018 0.000 1.257 94 Q HN 0.825 nan 8.270 nan 0.000 0.462 95 G N -0.285 108.530 108.800 0.025 0.000 2.731 95 G HA2 0.587 4.547 3.960 -0.000 0.000 0.309 95 G HA3 0.587 4.547 3.960 -0.000 0.000 0.309 95 G C -1.653 173.261 174.900 0.022 0.000 1.273 95 G CA -0.389 44.727 45.100 0.027 0.000 0.798 95 G HN 0.435 nan 8.290 nan 0.000 0.509 96 V N -0.603 119.327 119.914 0.026 0.000 2.851 96 V HA 0.672 4.792 4.120 -0.000 0.000 0.307 96 V C -0.961 175.149 176.094 0.027 0.000 1.129 96 V CA -0.479 61.834 62.300 0.020 0.000 0.932 96 V CB 1.948 33.780 31.823 0.014 0.000 1.024 96 V HN 0.738 nan 8.190 nan 0.000 0.426 97 V N 2.713 122.643 119.914 0.027 0.000 2.808 97 V HA 0.440 4.560 4.120 -0.000 0.000 0.308 97 V C -0.879 175.232 176.094 0.028 0.000 1.099 97 V CA -0.972 61.347 62.300 0.031 0.000 0.920 97 V CB 2.414 34.263 31.823 0.043 0.000 1.014 97 V HN 0.859 nan 8.190 nan 0.000 0.425 98 D N 4.499 124.915 120.400 0.027 0.000 2.493 98 D HA 0.259 4.899 4.640 -0.000 0.000 0.240 98 D C 0.043 176.367 176.300 0.039 0.000 1.142 98 D CA 0.387 54.408 54.000 0.035 0.000 0.872 98 D CB 0.792 41.612 40.800 0.034 0.000 1.173 98 D HN 0.330 nan 8.370 nan 0.000 0.467 99 R N 0.784 121.307 120.500 0.038 0.000 2.905 99 R HA 0.855 5.195 4.340 -0.000 0.000 0.260 99 R C 0.240 176.523 176.300 -0.028 0.000 1.086 99 R CA -1.096 55.012 56.100 0.014 0.000 0.978 99 R CB 2.031 32.328 30.300 -0.004 0.000 1.215 99 R HN 0.603 nan 8.270 nan 0.000 0.480 100 G N -0.888 107.829 108.800 -0.139 0.000 2.336 100 G HA2 0.138 4.098 3.960 -0.000 0.000 0.300 100 G HA3 0.138 4.098 3.960 -0.000 0.000 0.300 100 G C -0.467 174.279 174.900 -0.256 0.000 1.375 100 G CA -0.746 44.030 45.100 -0.541 0.000 0.885 100 G HN 0.403 nan 8.290 nan 0.000 0.599 101 W N 0.026 120.949 121.300 -0.629 0.000 2.238 101 W HA -0.259 4.401 4.660 -0.000 0.000 0.346 101 W C 2.518 178.983 176.519 -0.090 0.000 1.418 101 W CA 2.552 59.743 57.345 -0.256 0.000 1.403 101 W CB -1.613 27.769 29.460 -0.129 0.000 1.083 101 W HN 1.094 nan 8.180 nan 0.000 0.474 102 G N 0.198 109.139 108.800 0.236 0.000 2.537 102 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 102 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 102 G C 0.790 175.753 174.900 0.104 0.000 1.111 102 G CA 1.341 46.541 45.100 0.167 0.000 0.748 102 G HN 0.626 nan 8.290 nan 0.000 0.564 103 N N -3.745 115.002 118.700 0.078 0.000 2.381 103 N HA 0.374 5.114 4.740 -0.000 0.000 0.257 103 N C 0.933 176.466 175.510 0.039 0.000 1.409 103 N CA 0.450 53.538 53.050 0.063 0.000 0.836 103 N CB 0.589 39.121 38.487 0.074 0.000 1.384 103 N HN 0.214 nan 8.380 nan 0.000 0.490 104 G N -0.472 108.344 108.800 0.026 0.000 2.284 104 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.201 104 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.201 104 G C 0.017 174.913 174.900 -0.006 0.000 0.998 104 G CA -0.089 45.015 45.100 0.007 0.000 0.651 104 G HN 0.417 nan 8.290 nan 0.000 0.489 105 c N 1.072 119.664 118.600 -0.014 0.000 2.364 105 c HA 0.691 5.261 4.570 -0.000 0.000 0.356 105 c C 2.014 176.107 174.090 0.005 0.000 1.201 105 c CA 0.515 56.830 56.329 -0.024 0.000 2.227 105 c CB 1.052 43.531 42.510 -0.051 0.000 2.387 105 c HN 0.693 nan 8.230 nan 0.000 0.546 106 G N 1.011 109.821 108.800 0.017 0.000 2.880 106 G HA2 0.262 4.222 3.960 -0.000 0.000 0.209 106 G HA3 0.262 4.222 3.960 -0.000 0.000 0.209 106 G C 0.193 175.184 174.900 0.151 0.000 1.157 106 G CA 0.450 45.595 45.100 0.075 0.000 0.779 106 G HN 0.613 nan 8.290 nan 0.000 0.539 107 L N -0.814 120.413 121.223 0.007 0.000 2.333 107 L HA 0.592 4.932 4.340 -0.000 0.000 0.263 107 L C -1.154 175.570 176.870 -0.244 0.000 1.014 107 L CA -1.202 53.614 54.840 -0.040 0.000 0.820 107 L CB 2.206 44.285 42.059 0.034 0.000 1.352 107 L HN -0.144 nan 8.230 nan 0.000 0.421 108 F N 0.535 120.445 119.950 -0.066 0.000 2.388 108 F HA 0.738 5.265 4.527 -0.000 0.000 0.358 108 F C 0.734 176.495 175.800 -0.064 0.000 1.122 108 F CA -0.176 57.758 58.000 -0.110 0.000 1.056 108 F CB 1.597 40.472 39.000 -0.208 0.000 1.155 108 F HN 0.502 nan 8.300 nan 0.000 0.461 109 G N 2.467 111.333 108.800 0.109 0.000 2.490 109 G HA2 0.280 4.240 3.960 -0.000 0.000 0.308 109 G HA3 0.280 4.240 3.960 -0.000 0.000 0.308 109 G C -1.682 173.245 174.900 0.044 0.000 1.286 109 G CA -1.149 43.992 45.100 0.069 0.000 0.825 109 G HN 0.211 nan 8.290 nan 0.000 0.479 110 K N 0.946 121.364 120.400 0.029 0.000 2.292 110 K HA 0.441 4.761 4.320 -0.000 0.000 0.290 110 K C 0.482 177.091 176.600 0.014 0.000 1.083 110 K CA -0.125 56.174 56.287 0.021 0.000 0.918 110 K CB 1.247 33.757 32.500 0.016 0.000 1.089 110 K HN 0.628 nan 8.250 nan 0.000 0.473 111 G N 1.418 110.226 108.800 0.012 0.000 2.476 111 G HA2 0.099 4.059 3.960 -0.000 0.000 0.269 111 G HA3 0.099 4.059 3.960 -0.000 0.000 0.269 111 G C -0.169 174.732 174.900 0.002 0.000 1.195 111 G CA -0.410 44.693 45.100 0.004 0.000 0.843 111 G HN 0.476 nan 8.290 nan 0.000 0.545 112 S N -0.533 115.160 115.700 -0.011 0.000 2.645 112 S HA 0.707 5.177 4.470 -0.000 0.000 0.266 112 S C -0.307 174.286 174.600 -0.011 0.000 1.258 112 S CA -0.473 57.716 58.200 -0.018 0.000 0.990 112 S CB 0.560 63.731 63.200 -0.048 0.000 0.967 112 S HN 0.518 nan 8.310 nan 0.000 0.556 113 I N 1.367 121.935 120.570 -0.004 0.000 2.800 113 I HA 0.350 4.520 4.170 -0.000 0.000 0.294 113 I C -2.207 173.927 176.117 0.028 0.000 1.538 113 I CA -0.285 61.024 61.300 0.016 0.000 1.010 113 I CB 2.414 40.438 38.000 0.039 0.000 1.381 113 I HN 0.656 nan 8.210 nan 0.000 0.462 114 D N 3.681 124.106 120.400 0.042 0.000 2.616 114 D HA 0.394 5.034 4.640 -0.000 0.000 0.238 114 D C -1.489 174.870 176.300 0.097 0.000 1.354 114 D CA -0.038 54.001 54.000 0.064 0.000 0.970 114 D CB 1.787 42.614 40.800 0.046 0.000 1.369 114 D HN 0.324 nan 8.370 nan 0.000 0.585 115 T N 3.133 117.788 114.554 0.169 0.000 2.758 115 T HA 0.491 4.841 4.350 -0.000 0.000 0.285 115 T C -0.320 174.564 174.700 0.306 0.000 0.981 115 T CA -0.288 61.950 62.100 0.229 0.000 0.965 115 T CB 0.430 69.481 68.868 0.305 0.000 0.927 115 T HN 0.401 nan 8.240 nan 0.000 0.448 116 c N 2.871 121.595 118.600 0.207 0.000 2.493 116 c HA 1.007 5.577 4.570 -0.000 0.000 0.326 116 c C 0.354 174.622 174.090 0.296 0.000 1.200 116 c CA -0.684 55.806 56.329 0.269 0.000 1.739 116 c CB 0.693 43.310 42.510 0.178 0.000 2.300 116 c HN 1.055 nan 8.230 nan 0.000 0.500 117 A N 1.871 124.936 122.820 0.408 0.000 2.572 117 A HA 0.718 5.038 4.320 -0.000 0.000 0.295 117 A C -1.219 176.452 177.584 0.144 0.000 1.072 117 A CA -0.565 51.657 52.037 0.310 0.000 0.691 117 A CB 1.082 20.113 19.000 0.052 0.000 1.291 117 A HN 0.823 nan 8.150 nan 0.000 0.404 118 K N 0.938 121.161 120.400 -0.295 0.000 2.205 118 K HA 0.443 4.763 4.320 -0.000 0.000 0.279 118 K C -1.516 174.932 176.600 -0.254 0.000 1.027 118 K CA -0.211 55.616 56.287 -0.767 0.000 0.932 118 K CB 0.542 32.402 32.500 -1.066 0.000 1.032 118 K HN 0.571 nan 8.250 nan 0.000 0.466 119 F N 3.275 123.054 119.950 -0.285 0.000 2.404 119 F HA 0.481 5.008 4.527 -0.000 0.000 0.354 119 F C -0.759 174.926 175.800 -0.191 0.000 1.122 119 F CA -0.458 57.432 58.000 -0.184 0.000 1.080 119 F CB 1.038 39.966 39.000 -0.120 0.000 1.131 119 F HN 0.523 nan 8.300 nan 0.000 0.471 120 A N 5.064 127.387 122.820 -0.829 0.000 2.356 120 A HA 0.613 4.933 4.320 -0.000 0.000 0.323 120 A C -1.397 175.556 177.584 -1.052 0.000 1.119 120 A CA -0.651 50.995 52.037 -0.651 0.000 0.790 120 A CB 1.133 19.912 19.000 -0.369 0.000 1.273 120 A HN 0.881 nan 8.150 nan 0.000 0.452 121 c N 1.838 120.051 118.600 -0.646 0.000 2.239 121 c HA 0.539 5.109 4.570 -0.000 0.000 0.325 121 c C 1.683 175.562 174.090 -0.351 0.000 1.231 121 c CA -0.081 55.870 56.329 -0.629 0.000 1.652 121 c CB -0.548 41.466 42.510 -0.827 0.000 2.284 121 c HN 0.944 nan 8.230 nan 0.000 0.499 122 S N 2.741 118.231 115.700 -0.349 0.000 2.336 122 S HA 0.004 4.474 4.470 -0.000 0.000 0.214 122 S C 0.884 175.354 174.600 -0.217 0.000 1.032 122 S CA 1.599 59.657 58.200 -0.237 0.000 1.001 122 S CB -0.022 63.050 63.200 -0.213 0.000 0.953 122 S HN 0.940 nan 8.310 nan 0.000 0.430 123 T N 1.103 115.446 114.554 -0.351 0.000 2.907 123 T HA 0.676 5.026 4.350 -0.000 0.000 0.292 123 T C -0.795 173.525 174.700 -0.634 0.000 1.043 123 T CA -1.089 60.757 62.100 -0.423 0.000 1.003 123 T CB 2.291 70.895 68.868 -0.440 0.000 1.084 123 T HN 0.439 nan 8.240 nan 0.000 0.483 124 K N -0.149 120.081 120.400 -0.284 0.000 2.378 124 K HA 0.883 5.203 4.320 -0.000 0.000 0.244 124 K C -1.491 175.308 176.600 0.332 0.000 1.039 124 K CA -1.421 54.883 56.287 0.028 0.000 0.863 124 K CB 2.076 34.790 32.500 0.357 0.000 1.326 124 K HN 0.761 nan 8.250 nan 0.000 0.460 125 A N 1.364 124.479 122.820 0.493 0.000 2.374 125 A HA 0.623 4.943 4.320 -0.000 0.000 0.305 125 A C -1.074 176.755 177.584 0.408 0.000 1.053 125 A CA -0.927 51.403 52.037 0.487 0.000 0.726 125 A CB 0.455 19.770 19.000 0.525 0.000 1.229 125 A HN 0.637 nan 8.150 nan 0.000 0.431 126 I N 1.994 122.732 120.570 0.280 0.000 2.377 126 I HA 0.533 4.703 4.170 -0.000 0.000 0.293 126 I C 0.866 177.020 176.117 0.063 0.000 0.987 126 I CA -0.241 61.170 61.300 0.184 0.000 1.185 126 I CB 2.164 40.227 38.000 0.106 0.000 1.341 126 I HN 0.693 nan 8.210 nan 0.000 0.455 127 G N 5.662 114.479 108.800 0.029 0.000 2.356 127 G HA2 0.726 4.686 3.960 -0.000 0.000 0.322 127 G HA3 0.726 4.686 3.960 -0.000 0.000 0.322 127 G C -0.605 174.061 174.900 -0.391 0.000 1.125 127 G CA -0.588 44.194 45.100 -0.531 0.000 0.885 127 G HN 0.532 nan 8.290 nan 0.000 0.467 128 R N 0.329 120.589 120.500 -0.401 0.000 2.744 128 R HA 0.540 4.880 4.340 -0.000 0.000 0.279 128 R C -0.645 175.520 176.300 -0.226 0.000 0.977 128 R CA -0.736 55.189 56.100 -0.292 0.000 0.906 128 R CB 2.418 32.603 30.300 -0.192 0.000 1.197 128 R HN 0.537 nan 8.270 nan 0.000 0.463 129 T N 1.450 115.903 114.554 -0.168 0.000 2.918 129 T HA 0.472 4.822 4.350 -0.000 0.000 0.283 129 T C 0.130 174.850 174.700 0.034 0.000 1.001 129 T CA -0.541 61.575 62.100 0.026 0.000 1.041 129 T CB 0.522 69.407 68.868 0.029 0.000 1.028 129 T HN 0.385 nan 8.240 nan 0.000 0.511 130 I N 5.297 125.904 120.570 0.063 0.000 2.417 130 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 130 I C -0.428 175.701 176.117 0.020 0.000 1.121 130 I CA -0.694 60.626 61.300 0.032 0.000 1.211 130 I CB 0.128 38.147 38.000 0.031 0.000 1.492 130 I HN 0.427 nan 8.210 nan 0.000 0.522 131 L N 4.151 125.383 121.223 0.015 0.000 2.499 131 L HA 0.027 4.367 4.340 -0.000 0.000 0.281 131 L C 1.608 178.480 176.870 0.003 0.000 1.234 131 L CA 0.460 55.305 54.840 0.009 0.000 0.839 131 L CB -0.105 41.957 42.059 0.006 0.000 1.104 131 L HN 0.409 nan 8.230 nan 0.000 0.500 132 K N 1.300 121.703 120.400 0.004 0.000 2.217 132 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 132 K C 1.439 178.042 176.600 0.005 0.000 1.051 132 K CA 1.247 57.538 56.287 0.005 0.000 0.952 132 K CB -0.117 32.392 32.500 0.016 0.000 0.736 132 K HN 0.652 nan 8.250 nan 0.000 0.453 133 E N 1.358 121.562 120.200 0.007 0.000 2.273 133 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 133 E C 0.942 177.539 176.600 -0.005 0.000 1.002 133 E CA 1.189 57.592 56.400 0.006 0.000 0.828 133 E CB -0.400 29.304 29.700 0.007 0.000 0.747 133 E HN 0.475 nan 8.360 nan 0.000 0.491 134 N N 0.435 119.126 118.700 -0.014 0.000 2.461 134 N HA 0.057 4.797 4.740 -0.000 0.000 0.188 134 N C -0.055 175.420 175.510 -0.059 0.000 1.134 134 N CA -0.070 52.965 53.050 -0.023 0.000 0.878 134 N CB 0.337 38.819 38.487 -0.009 0.000 0.972 134 N HN 0.074 nan 8.380 nan 0.000 0.456 135 I N 1.549 122.069 120.570 -0.084 0.000 2.365 135 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 135 I C 0.080 176.062 176.117 -0.225 0.000 1.004 135 I CA -0.425 60.756 61.300 -0.199 0.000 1.311 135 I CB 1.346 39.193 38.000 -0.255 0.000 1.401 135 I HN 0.006 nan 8.210 nan 0.000 0.491 136 K N 6.646 126.857 120.400 -0.315 0.000 2.397 136 K HA 0.471 4.791 4.320 -0.000 0.000 0.253 136 K C -1.955 174.430 176.600 -0.359 0.000 0.932 136 K CA -0.535 55.619 56.287 -0.222 0.000 0.795 136 K CB 1.682 34.115 32.500 -0.112 0.000 1.159 136 K HN 0.361 nan 8.250 nan 0.000 0.424 137 Y N 1.267 121.543 120.300 -0.040 0.000 2.409 137 Y HA 0.315 4.865 4.550 -0.000 0.000 0.339 137 Y C -0.292 175.545 175.900 -0.104 0.000 1.033 137 Y CA -0.687 57.376 58.100 -0.062 0.000 1.094 137 Y CB 2.166 40.596 38.460 -0.051 0.000 1.210 137 Y HN 0.623 nan 8.280 nan 0.000 0.456 138 E N 2.047 122.253 120.200 0.011 0.000 2.191 138 E HA 0.659 5.009 4.350 -0.000 0.000 0.263 138 E C -1.938 174.543 176.600 -0.198 0.000 0.881 138 E CA -0.633 55.696 56.400 -0.118 0.000 0.757 138 E CB 1.312 30.950 29.700 -0.104 0.000 1.147 138 E HN 0.459 nan 8.360 nan 0.000 0.414 139 V N 3.127 122.775 119.914 -0.442 0.000 2.487 139 V HA 0.699 4.819 4.120 -0.000 0.000 0.298 139 V C -0.128 175.641 176.094 -0.540 0.000 1.028 139 V CA -0.724 61.254 62.300 -0.536 0.000 0.860 139 V CB 1.390 32.717 31.823 -0.826 0.000 0.991 139 V HN 0.816 nan 8.190 nan 0.000 0.427 140 A N 5.790 128.493 122.820 -0.195 0.000 2.306 140 A HA 0.947 5.267 4.320 -0.000 0.000 0.330 140 A C -0.700 176.975 177.584 0.152 0.000 1.146 140 A CA -0.545 51.499 52.037 0.013 0.000 0.827 140 A CB 0.859 19.927 19.000 0.112 0.000 1.178 140 A HN 0.762 nan 8.150 nan 0.000 0.490 141 I N 0.304 121.064 120.570 0.317 0.000 2.769 141 I HA 0.539 4.709 4.170 -0.000 0.000 0.298 141 I C -1.430 174.922 176.117 0.392 0.000 1.128 141 I CA -0.410 61.095 61.300 0.342 0.000 1.031 141 I CB 2.378 40.605 38.000 0.377 0.000 1.235 141 I HN 0.714 nan 8.210 nan 0.000 0.423 142 F N 5.637 125.674 119.950 0.145 0.000 2.588 142 F HA 0.624 5.150 4.527 -0.000 0.000 0.314 142 F C -1.570 174.227 175.800 -0.006 0.000 1.134 142 F CA -0.539 57.513 58.000 0.087 0.000 0.961 142 F CB 1.397 40.419 39.000 0.035 0.000 1.239 142 F HN 0.035 nan 8.300 nan 0.000 0.448 143 V N 5.388 124.805 119.914 -0.829 0.000 2.481 143 V HA 0.215 4.335 4.120 -0.000 0.000 0.286 143 V C 0.197 175.513 176.094 -1.298 0.000 1.042 143 V CA -0.624 61.203 62.300 -0.788 0.000 0.928 143 V CB 1.370 32.705 31.823 -0.814 0.000 0.986 143 V HN 0.702 nan 8.190 nan 0.000 0.462 144 H N 3.878 122.572 119.070 -0.626 0.000 2.966 144 H HA 0.224 4.780 4.556 -0.000 0.000 0.217 144 H C 0.730 175.914 175.328 -0.240 0.000 1.906 144 H CA 0.242 56.136 56.048 -0.256 0.000 1.351 144 H CB 0.320 30.112 29.762 0.050 0.000 1.722 144 H HN 0.806 nan 8.280 nan 0.000 0.562 145 G N 1.689 110.286 108.800 -0.339 0.000 2.557 145 G HA2 0.187 4.147 3.960 -0.000 0.000 0.292 145 G HA3 0.187 4.147 3.960 -0.000 0.000 0.292 145 G C -2.358 172.586 174.900 0.073 0.000 1.237 145 G CA -1.391 43.661 45.100 -0.080 0.000 0.978 145 G HN 0.159 nan 8.290 nan 0.000 0.498 146 P HA 0.131 nan 4.420 nan 0.000 0.259 146 P C -0.063 177.323 177.300 0.144 0.000 1.163 146 P CA 0.762 63.956 63.100 0.157 0.000 0.760 146 P CB 0.768 32.546 31.700 0.131 0.000 0.762 147 T N 1.672 116.336 114.554 0.183 0.000 2.821 147 T HA 0.587 4.937 4.350 -0.000 0.000 0.306 147 T C -1.080 173.746 174.700 0.210 0.000 1.313 147 T CA -0.348 61.881 62.100 0.216 0.000 1.012 147 T CB 1.269 70.332 68.868 0.324 0.000 1.298 147 T HN 0.158 nan 8.240 nan 0.000 0.502 148 T N 1.635 116.309 114.554 0.201 0.000 2.906 148 T HA 0.461 4.811 4.350 -0.000 0.000 0.295 148 T C 1.401 176.192 174.700 0.153 0.000 1.075 148 T CA -0.439 61.755 62.100 0.157 0.000 1.005 148 T CB 1.662 70.603 68.868 0.123 0.000 1.136 148 T HN 0.463 nan 8.240 nan 0.000 0.498 149 V N 1.638 121.612 119.914 0.101 0.000 2.250 149 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 149 V C 2.512 178.659 176.094 0.088 0.000 1.060 149 V CA 2.559 64.901 62.300 0.070 0.000 1.030 149 V CB -0.564 31.286 31.823 0.044 0.000 0.643 149 V HN 0.997 nan 8.190 nan 0.000 0.445 150 E N 0.202 120.453 120.200 0.084 0.000 2.147 150 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 150 E C 2.135 178.797 176.600 0.104 0.000 1.005 150 E CA 1.964 58.413 56.400 0.083 0.000 0.810 150 E CB -0.190 29.553 29.700 0.071 0.000 0.736 150 E HN 0.708 nan 8.360 nan 0.000 0.460 151 S N -1.851 113.927 115.700 0.129 0.000 2.505 151 S HA -0.012 4.458 4.470 -0.000 0.000 0.216 151 S C 1.680 176.386 174.600 0.176 0.000 1.018 151 S CA 0.307 58.588 58.200 0.135 0.000 0.911 151 S CB -0.241 63.030 63.200 0.118 0.000 0.818 151 S HN 0.432 nan 8.310 nan 0.000 0.497 152 H N 1.143 120.269 119.070 0.093 0.000 2.426 152 H HA 0.037 4.593 4.556 0.000 0.000 0.298 152 H C 1.942 177.283 175.328 0.022 0.000 1.107 152 H CA 2.121 58.201 56.048 0.053 0.000 1.298 152 H CB -0.457 29.290 29.762 -0.025 0.000 1.377 152 H HN 0.536 nan 8.280 nan 0.000 0.519 153 G N -0.865 108.048 108.800 0.188 0.000 2.486 153 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.210 153 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.210 153 G C 0.419 175.559 174.900 0.400 0.000 1.168 153 G CA -0.154 45.063 45.100 0.195 0.000 0.820 153 G HN 0.323 nan 8.290 nan 0.000 0.544 154 N N 0.562 119.412 118.700 0.250 0.000 2.211 154 N HA -0.138 4.602 4.740 -0.000 0.000 0.283 154 N C 0.800 176.400 175.510 0.149 0.000 1.393 154 N CA -0.056 53.100 53.050 0.177 0.000 0.954 154 N CB 0.016 38.564 38.487 0.102 0.000 1.349 154 N HN 0.346 nan 8.380 nan 0.000 0.491 155 Y N 3.042 123.324 120.300 -0.030 0.000 2.181 155 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 155 Y C 2.376 178.070 175.900 -0.344 0.000 1.146 155 Y CA 1.968 59.771 58.100 -0.495 0.000 1.164 155 Y CB -0.595 37.571 38.460 -0.490 0.000 0.982 155 Y HN 0.631 nan 8.280 nan 0.000 0.515 156 S N -1.053 114.440 115.700 -0.345 0.000 2.348 156 S HA -0.217 4.253 4.470 -0.000 0.000 0.221 156 S C 1.997 176.420 174.600 -0.295 0.000 1.033 156 S CA 2.025 60.011 58.200 -0.356 0.000 1.010 156 S CB -1.275 61.845 63.200 -0.133 0.000 0.891 156 S HN 0.548 nan 8.310 nan 0.000 0.442 157 T N 2.316 116.777 114.554 -0.154 0.000 2.653 157 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 157 T C 2.048 176.687 174.700 -0.102 0.000 1.035 157 T CA 1.801 63.851 62.100 -0.084 0.000 1.154 157 T CB -0.582 68.283 68.868 -0.005 0.000 0.862 157 T HN 0.374 nan 8.240 nan 0.000 0.441 158 Q N 0.531 120.256 119.800 -0.126 0.000 2.084 158 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 158 Q C 2.735 178.624 176.000 -0.186 0.000 0.978 158 Q CA 0.944 56.703 55.803 -0.073 0.000 0.844 158 Q CB -1.108 27.700 28.738 0.117 0.000 0.898 158 Q HN 0.470 nan 8.270 nan 0.000 0.426 159 V N 0.387 120.052 119.914 -0.416 0.000 2.343 159 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 159 V C 2.309 178.299 176.094 -0.174 0.000 1.051 159 V CA 1.928 64.025 62.300 -0.339 0.000 1.036 159 V CB -1.402 30.121 31.823 -0.500 0.000 0.654 159 V HN 0.437 nan 8.190 nan 0.000 0.451 160 G N -0.203 108.499 108.800 -0.164 0.000 2.422 160 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 160 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 160 G C 1.391 176.255 174.900 -0.059 0.000 1.146 160 G CA 0.806 45.849 45.100 -0.094 0.000 0.769 160 G HN 0.674 nan 8.290 nan 0.000 0.547 161 A N 0.381 123.170 122.820 -0.052 0.000 2.327 161 A HA 0.411 4.731 4.320 -0.000 0.000 0.228 161 A C 1.260 178.849 177.584 0.008 0.000 1.275 161 A CA 1.087 53.115 52.037 -0.015 0.000 0.875 161 A CB -0.824 18.178 19.000 0.004 0.000 0.925 161 A HN 0.773 nan 8.150 nan 0.000 0.493 162 T N -1.307 113.242 114.554 -0.008 0.000 3.720 162 T HA -0.252 4.098 4.350 -0.000 0.000 0.381 162 T C 0.385 175.128 174.700 0.070 0.000 0.763 162 T CA 1.615 63.729 62.100 0.024 0.000 1.957 162 T CB -1.807 67.074 68.868 0.022 0.000 1.767 162 T HN 0.748 nan 8.240 nan 0.000 0.743 163 Q N -1.305 118.497 119.800 0.003 0.000 2.237 163 Q HA 0.549 4.889 4.340 -0.000 0.000 0.254 163 Q C 1.094 177.035 176.000 -0.098 0.000 0.771 163 Q CA 0.515 56.263 55.803 -0.093 0.000 0.958 163 Q CB 0.946 29.614 28.738 -0.117 0.000 1.202 163 Q HN 0.781 nan 8.270 nan 0.000 0.492 164 A N -0.393 122.454 122.820 0.047 0.000 2.452 164 A HA 0.927 5.247 4.320 -0.000 0.000 0.285 164 A C -0.223 177.478 177.584 0.196 0.000 1.209 164 A CA -0.123 52.049 52.037 0.225 0.000 0.940 164 A CB 1.156 20.214 19.000 0.096 0.000 1.440 164 A HN 0.196 nan 8.150 nan 0.000 0.480 165 G N -0.329 108.662 108.800 0.319 0.000 2.169 165 G HA2 0.444 4.404 3.960 -0.000 0.000 0.286 165 G HA3 0.444 4.404 3.960 -0.000 0.000 0.286 165 G C -1.402 173.709 174.900 0.351 0.000 1.742 165 G CA -0.856 44.432 45.100 0.313 0.000 0.904 165 G HN 0.581 nan 8.290 nan 0.000 0.735 166 R N 1.241 121.906 120.500 0.275 0.000 2.295 166 R HA 0.664 5.004 4.340 -0.000 0.000 0.324 166 R C -0.679 175.701 176.300 0.133 0.000 0.968 166 R CA -0.525 55.641 56.100 0.111 0.000 0.837 166 R CB 1.179 31.473 30.300 -0.010 0.000 1.133 166 R HN 0.567 nan 8.270 nan 0.000 0.450 167 F N -0.674 119.238 119.950 -0.063 0.000 2.620 167 F HA 0.634 5.161 4.527 -0.000 0.000 0.320 167 F C -0.224 175.494 175.800 -0.137 0.000 1.069 167 F CA -1.215 56.651 58.000 -0.223 0.000 0.953 167 F CB 1.170 39.868 39.000 -0.503 0.000 1.322 167 F HN 0.311 nan 8.300 nan 0.000 0.479 168 S N 1.902 117.592 115.700 -0.017 0.000 2.638 168 S HA 0.840 5.310 4.470 -0.000 0.000 0.298 168 S C -1.175 173.500 174.600 0.125 0.000 1.111 168 S CA -0.621 57.566 58.200 -0.023 0.000 1.027 168 S CB 1.603 64.790 63.200 -0.022 0.000 1.064 168 S HN 0.671 nan 8.310 nan 0.000 0.525 169 I N 2.257 122.908 120.570 0.135 0.000 2.533 169 I HA 0.567 4.737 4.170 -0.000 0.000 0.290 169 I C -0.332 175.910 176.117 0.209 0.000 1.056 169 I CA 0.006 61.428 61.300 0.203 0.000 1.057 169 I CB 1.719 39.851 38.000 0.220 0.000 1.240 169 I HN 1.122 nan 8.210 nan 0.000 0.423 170 T N 3.230 117.881 114.554 0.161 0.000 2.889 170 T HA 0.470 4.820 4.350 -0.000 0.000 0.315 170 T C -2.446 172.318 174.700 0.106 0.000 1.291 170 T CA -1.468 60.708 62.100 0.127 0.000 1.028 170 T CB 2.359 71.265 68.868 0.064 0.000 1.235 170 T HN 0.251 nan 8.240 nan 0.000 0.491 171 P HA -0.161 nan 4.420 nan 0.000 0.217 171 P C 1.651 178.984 177.300 0.055 0.000 1.151 171 P CA 1.871 65.012 63.100 0.070 0.000 0.849 171 P CB -0.399 31.334 31.700 0.055 0.000 0.787 172 A N 0.383 123.232 122.820 0.049 0.000 1.865 172 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 172 A C 1.691 179.306 177.584 0.050 0.000 1.191 172 A CA 1.903 53.964 52.037 0.041 0.000 0.623 172 A CB -1.186 17.834 19.000 0.033 0.000 0.826 172 A HN 0.311 nan 8.150 nan 0.000 0.444 173 A N -0.798 122.062 122.820 0.066 0.000 2.709 173 A HA 0.595 4.915 4.320 -0.000 0.000 0.332 173 A C -1.821 175.828 177.584 0.108 0.000 1.241 173 A CA -1.080 51.007 52.037 0.082 0.000 0.782 173 A CB 0.692 19.746 19.000 0.090 0.000 1.109 173 A HN 0.222 nan 8.150 nan 0.000 0.472 174 P HA 0.025 nan 4.420 nan 0.000 0.242 174 P C 0.372 177.744 177.300 0.120 0.000 1.197 174 P CA 0.708 63.870 63.100 0.103 0.000 0.765 174 P CB 0.515 32.257 31.700 0.070 0.000 0.936 175 S N -0.877 114.898 115.700 0.124 0.000 2.526 175 S HA 0.594 5.064 4.470 -0.000 0.000 0.293 175 S C -1.763 172.940 174.600 0.172 0.000 1.092 175 S CA -0.390 57.879 58.200 0.116 0.000 0.980 175 S CB 1.190 64.422 63.200 0.054 0.000 1.048 175 S HN -0.012 nan 8.310 nan 0.000 0.483 176 Y N 1.164 121.422 120.300 -0.071 0.000 2.571 176 Y HA 0.513 5.063 4.550 -0.000 0.000 0.341 176 Y C -0.913 174.800 175.900 -0.311 0.000 1.076 176 Y CA -0.481 57.488 58.100 -0.220 0.000 1.029 176 Y CB 1.988 40.214 38.460 -0.391 0.000 1.308 176 Y HN 0.506 nan 8.280 nan 0.000 0.461 177 T N 6.439 120.258 114.554 -1.225 0.000 2.833 177 T HA 0.378 4.728 4.350 -0.000 0.000 0.297 177 T C -1.530 172.518 174.700 -1.086 0.000 1.015 177 T CA -0.385 61.196 62.100 -0.865 0.000 0.963 177 T CB 0.424 68.988 68.868 -0.508 0.000 0.955 177 T HN 0.524 nan 8.240 nan 0.000 0.449 178 L N 4.875 125.752 121.223 -0.576 0.000 2.257 178 L HA 0.478 4.818 4.340 -0.000 0.000 0.290 178 L C 0.040 176.841 176.870 -0.114 0.000 1.044 178 L CA -0.243 54.474 54.840 -0.205 0.000 0.810 178 L CB 0.281 42.365 42.059 0.042 0.000 1.193 178 L HN 0.343 nan 8.230 nan 0.000 0.425 179 K N 5.913 126.267 120.400 -0.076 0.000 2.270 179 K HA 0.319 4.639 4.320 -0.000 0.000 0.276 179 K C -0.510 176.103 176.600 0.021 0.000 1.023 179 K CA -0.228 56.039 56.287 -0.034 0.000 0.955 179 K CB 1.178 33.657 32.500 -0.034 0.000 0.975 179 K HN 0.664 nan 8.250 nan 0.000 0.471 180 L N 2.368 123.615 121.223 0.039 0.000 3.025 180 L HA 0.154 4.494 4.340 -0.000 0.000 0.307 180 L C 0.720 177.650 176.870 0.099 0.000 1.303 180 L CA -0.272 54.621 54.840 0.088 0.000 0.817 180 L CB 0.689 42.816 42.059 0.114 0.000 1.227 180 L HN 1.095 nan 8.230 nan 0.000 0.571 181 G N 0.560 109.376 108.800 0.027 0.000 2.596 181 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.295 181 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.295 181 G C 0.584 175.439 174.900 -0.075 0.000 1.240 181 G CA 0.546 45.627 45.100 -0.031 0.000 0.985 181 G HN 0.497 nan 8.290 nan 0.000 0.555 182 E N -0.006 120.082 120.200 -0.187 0.000 2.478 182 E HA 0.045 4.395 4.350 -0.000 0.000 0.198 182 E C 1.769 178.219 176.600 -0.251 0.000 1.046 182 E CA 0.681 56.942 56.400 -0.231 0.000 0.870 182 E CB -0.055 29.474 29.700 -0.284 0.000 0.818 182 E HN 0.532 nan 8.360 nan 0.000 0.527 183 Y N 0.337 120.611 120.300 -0.045 0.000 2.616 183 Y HA 0.012 4.562 4.550 -0.000 0.000 0.296 183 Y C 1.664 177.546 175.900 -0.030 0.000 1.154 183 Y CA 0.687 58.764 58.100 -0.038 0.000 1.325 183 Y CB -0.044 38.387 38.460 -0.047 0.000 1.007 183 Y HN 0.117 nan 8.280 nan 0.000 0.542 184 G N 0.720 109.563 108.800 0.071 0.000 2.603 184 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.245 184 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.245 184 G C -0.387 174.529 174.900 0.028 0.000 1.195 184 G CA -0.094 45.026 45.100 0.032 0.000 0.953 184 G HN 0.392 nan 8.290 nan 0.000 0.566 185 E N -1.730 118.478 120.200 0.013 0.000 2.412 185 E HA 0.642 4.992 4.350 -0.000 0.000 0.279 185 E C -1.544 175.048 176.600 -0.014 0.000 0.984 185 E CA -1.071 55.320 56.400 -0.015 0.000 0.788 185 E CB 2.232 31.895 29.700 -0.062 0.000 1.277 185 E HN 0.858 nan 8.360 nan 0.000 0.455 186 V N 1.491 121.387 119.914 -0.030 0.000 2.448 186 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 186 V C -0.348 175.693 176.094 -0.089 0.000 1.025 186 V CA -0.495 61.792 62.300 -0.022 0.000 0.859 186 V CB 1.774 33.613 31.823 0.027 0.000 0.988 186 V HN 0.794 nan 8.190 nan 0.000 0.431 187 T N 4.139 118.651 114.554 -0.069 0.000 2.875 187 T HA 0.625 4.975 4.350 -0.000 0.000 0.284 187 T C -0.476 174.204 174.700 -0.033 0.000 0.995 187 T CA -0.368 61.668 62.100 -0.107 0.000 1.060 187 T CB 1.796 70.614 68.868 -0.083 0.000 0.967 187 T HN 0.353 nan 8.240 nan 0.000 0.476 188 V N 2.971 122.862 119.914 -0.038 0.000 2.531 188 V HA 0.415 4.535 4.120 -0.000 0.000 0.301 188 V C -1.180 174.956 176.094 0.071 0.000 1.034 188 V CA -0.822 61.520 62.300 0.069 0.000 0.865 188 V CB 2.084 34.021 31.823 0.189 0.000 0.995 188 V HN 0.850 nan 8.190 nan 0.000 0.424 189 D N 3.686 124.128 120.400 0.070 0.000 2.471 189 D HA 0.576 5.216 4.640 -0.000 0.000 0.245 189 D C -0.618 175.716 176.300 0.056 0.000 1.116 189 D CA 0.020 54.050 54.000 0.050 0.000 0.853 189 D CB 1.519 42.326 40.800 0.011 0.000 1.123 189 D HN 0.494 nan 8.370 nan 0.000 0.540 190 c N 0.925 119.562 118.600 0.062 0.000 2.822 190 c HA 0.647 5.217 4.570 -0.000 0.000 0.341 190 c C 0.236 174.339 174.090 0.021 0.000 1.301 190 c CA -0.786 55.566 56.329 0.037 0.000 1.706 190 c CB 1.912 44.440 42.510 0.030 0.000 2.178 190 c HN 0.645 nan 8.230 nan 0.000 0.481 191 E N 1.676 121.873 120.200 -0.005 0.000 3.132 191 E HA 0.234 4.584 4.350 -0.000 0.000 0.241 191 E C -2.618 173.971 176.600 -0.020 0.000 1.196 191 E CA -1.137 55.264 56.400 0.001 0.000 0.869 191 E CB 0.874 30.579 29.700 0.008 0.000 1.387 191 E HN 0.463 nan 8.360 nan 0.000 0.393 192 P HA 0.038 nan 4.420 nan 0.000 0.268 192 P C -0.960 176.377 177.300 0.062 0.000 1.282 192 P CA 0.022 63.154 63.100 0.054 0.000 0.880 192 P CB -0.215 31.605 31.700 0.199 0.000 0.971 193 R N 0.955 121.471 120.500 0.026 0.000 2.880 193 R HA 0.307 4.647 4.340 -0.000 0.000 0.189 193 R C -1.317 174.983 176.300 -0.000 0.000 1.460 193 R CA -0.585 55.532 56.100 0.027 0.000 1.164 193 R CB -0.881 29.436 30.300 0.028 0.000 1.533 193 R HN 0.316 nan 8.270 nan 0.000 0.666 194 S N -0.698 114.973 115.700 -0.048 0.000 2.750 194 S HA 0.729 5.199 4.470 -0.000 0.000 0.276 194 S C 0.676 175.118 174.600 -0.263 0.000 1.165 194 S CA -0.094 57.991 58.200 -0.191 0.000 1.047 194 S CB 1.876 64.821 63.200 -0.425 0.000 1.056 194 S HN 0.917 nan 8.310 nan 0.000 0.481 195 G N 2.578 111.351 108.800 -0.044 0.000 2.850 195 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.207 195 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.207 195 G C -0.349 174.589 174.900 0.064 0.000 1.302 195 G CA -0.098 45.044 45.100 0.069 0.000 0.832 195 G HN 0.803 nan 8.290 nan 0.000 0.543 196 I N 3.982 124.571 120.570 0.032 0.000 2.440 196 I HA 0.480 4.650 4.170 -0.000 0.000 0.294 196 I C 0.388 176.508 176.117 0.006 0.000 0.995 196 I CA -0.907 60.408 61.300 0.025 0.000 1.306 196 I CB 1.335 39.347 38.000 0.020 0.000 1.407 196 I HN 0.451 nan 8.210 nan 0.000 0.501 197 D N 2.459 122.847 120.400 -0.020 0.000 2.433 197 D HA 0.104 4.744 4.640 -0.000 0.000 0.255 197 D C 0.832 177.113 176.300 -0.031 0.000 1.226 197 D CA -0.431 53.550 54.000 -0.031 0.000 1.015 197 D CB 0.319 41.083 40.800 -0.060 0.000 1.091 197 D HN 0.633 nan 8.370 nan 0.000 0.527 198 T N -2.665 111.875 114.554 -0.024 0.000 3.113 198 T HA 0.038 4.388 4.350 -0.000 0.000 0.256 198 T C 0.618 175.313 174.700 -0.008 0.000 1.131 198 T CA 0.098 62.192 62.100 -0.011 0.000 1.074 198 T CB -0.172 68.695 68.868 -0.002 0.000 0.944 198 T HN 0.365 nan 8.240 nan 0.000 0.516 199 N N -0.185 118.490 118.700 -0.041 0.000 2.361 199 N HA 0.457 5.197 4.740 -0.000 0.000 0.253 199 N C 0.563 175.970 175.510 -0.171 0.000 1.413 199 N CA 0.208 53.240 53.050 -0.030 0.000 0.821 199 N CB 0.894 39.383 38.487 0.002 0.000 1.380 199 N HN 0.373 nan 8.380 nan 0.000 0.493 200 A N 0.108 122.738 122.820 -0.317 0.000 3.707 200 A HA 0.264 4.584 4.320 -0.000 0.000 0.150 200 A C -0.087 177.033 177.584 -0.774 0.000 1.404 200 A CA 0.611 52.230 52.037 -0.697 0.000 0.977 200 A CB -0.692 17.648 19.000 -1.099 0.000 1.174 200 A HN 0.210 nan 8.150 nan 0.000 0.547 201 Y N -1.415 118.752 120.300 -0.222 0.000 2.299 201 Y HA 0.494 5.044 4.550 -0.000 0.000 0.326 201 Y C -0.148 175.650 175.900 -0.172 0.000 1.164 201 Y CA -0.375 57.563 58.100 -0.270 0.000 1.234 201 Y CB 0.244 38.663 38.460 -0.068 0.000 1.219 201 Y HN 0.413 nan 8.280 nan 0.000 0.497 202 Y N 0.328 120.668 120.300 0.066 0.000 2.392 202 Y HA 0.535 5.085 4.550 -0.000 0.000 0.323 202 Y C -0.185 175.650 175.900 -0.109 0.000 1.291 202 Y CA -1.390 56.649 58.100 -0.101 0.000 1.345 202 Y CB 1.121 39.389 38.460 -0.321 0.000 1.320 202 Y HN 0.183 nan 8.280 nan 0.000 0.518 203 V N 3.103 123.021 119.914 0.006 0.000 2.384 203 V HA 0.306 4.426 4.120 -0.000 0.000 0.287 203 V C -0.380 175.580 176.094 -0.224 0.000 1.020 203 V CA -0.673 61.558 62.300 -0.115 0.000 0.850 203 V CB 1.278 32.976 31.823 -0.208 0.000 0.987 203 V HN 0.673 nan 8.190 nan 0.000 0.436 204 M N 4.632 124.160 119.600 -0.119 0.000 2.259 204 M HA 0.557 5.037 4.480 -0.000 0.000 0.304 204 M C -0.869 175.462 176.300 0.051 0.000 1.019 204 M CA -0.055 55.208 55.300 -0.062 0.000 0.922 204 M CB 1.974 34.597 32.600 0.039 0.000 1.600 204 M HN 0.605 nan 8.290 nan 0.000 0.433 205 T N 4.542 119.125 114.554 0.048 0.000 2.756 205 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 205 T C -0.579 174.245 174.700 0.207 0.000 0.985 205 T CA -0.530 61.631 62.100 0.101 0.000 0.955 205 T CB 0.828 69.739 68.868 0.073 0.000 0.930 205 T HN 0.501 nan 8.240 nan 0.000 0.451 206 V N 3.877 123.923 119.914 0.220 0.000 2.293 206 V HA 0.621 4.741 4.120 -0.000 0.000 0.275 206 V C 1.304 177.553 176.094 0.259 0.000 1.021 206 V CA -0.133 62.258 62.300 0.152 0.000 0.815 206 V CB 0.091 31.816 31.823 -0.163 0.000 1.025 206 V HN 1.186 nan 8.190 nan 0.000 0.448 207 G N 5.684 114.689 108.800 0.341 0.000 2.685 207 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.329 207 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.329 207 G C 1.149 176.192 174.900 0.239 0.000 1.271 207 G CA 1.281 46.572 45.100 0.319 0.000 1.003 207 G HN 0.862 nan 8.290 nan 0.000 0.549 208 T N 0.857 115.535 114.554 0.206 0.000 2.674 208 T HA 0.061 4.411 4.350 -0.000 0.000 0.265 208 T C 1.167 175.939 174.700 0.120 0.000 1.039 208 T CA 1.970 64.153 62.100 0.138 0.000 1.150 208 T CB -0.301 68.618 68.868 0.085 0.000 0.864 208 T HN 0.866 nan 8.240 nan 0.000 0.427 209 K N 2.506 123.000 120.400 0.157 0.000 2.258 209 K HA 0.460 4.780 4.320 -0.000 0.000 0.284 209 K C -0.862 175.680 176.600 -0.097 0.000 1.051 209 K CA -0.292 55.993 56.287 -0.004 0.000 0.923 209 K CB 0.890 33.415 32.500 0.041 0.000 1.046 209 K HN -0.004 nan 8.250 nan 0.000 0.474 210 T N 3.434 117.822 114.554 -0.276 0.000 2.794 210 T HA 0.484 4.834 4.350 -0.000 0.000 0.280 210 T C -0.677 173.755 174.700 -0.446 0.000 0.987 210 T CA -0.454 61.519 62.100 -0.212 0.000 0.993 210 T CB 0.186 68.998 68.868 -0.094 0.000 0.939 210 T HN 0.317 nan 8.240 nan 0.000 0.449 211 F N 1.574 121.520 119.950 -0.007 0.000 2.563 211 F HA 0.464 4.991 4.527 0.000 0.000 0.316 211 F C -0.170 175.621 175.800 -0.014 0.000 1.076 211 F CA -1.366 56.634 58.000 -0.000 0.000 0.921 211 F CB 1.285 40.294 39.000 0.015 0.000 1.209 211 F HN 0.163 nan 8.300 nan 0.000 0.462 212 L N 4.770 126.111 121.223 0.196 0.000 2.334 212 L HA 0.363 4.703 4.340 -0.000 0.000 0.286 212 L C -0.361 176.584 176.870 0.124 0.000 1.108 212 L CA -0.205 54.711 54.840 0.125 0.000 0.875 212 L CB 0.035 42.143 42.059 0.081 0.000 1.246 212 L HN 0.479 nan 8.230 nan 0.000 0.439 213 V N 3.031 123.037 119.914 0.153 0.000 2.732 213 V HA 0.410 4.530 4.120 -0.000 0.000 0.310 213 V C 0.054 176.289 176.094 0.235 0.000 1.053 213 V CA -0.980 61.428 62.300 0.180 0.000 0.957 213 V CB 1.406 33.437 31.823 0.346 0.000 1.018 213 V HN 0.766 nan 8.190 nan 0.000 0.452 214 H N 3.906 123.046 119.070 0.117 0.000 3.226 214 H HA 0.170 4.726 4.556 -0.000 0.000 0.260 214 H C 1.510 177.006 175.328 0.281 0.000 0.967 214 H CA 1.329 57.479 56.048 0.170 0.000 1.435 214 H CB 0.176 30.004 29.762 0.109 0.000 1.533 214 H HN 0.868 nan 8.280 nan 0.000 0.525 215 R N 3.235 123.650 120.500 -0.142 0.000 2.227 215 R HA -0.297 4.043 4.340 -0.000 0.000 0.246 215 R C 1.637 177.830 176.300 -0.178 0.000 1.119 215 R CA 2.350 58.178 56.100 -0.453 0.000 0.930 215 R CB -0.235 29.636 30.300 -0.715 0.000 0.912 215 R HN 0.741 nan 8.270 nan 0.000 0.435 216 E N -0.497 119.433 120.200 -0.450 0.000 2.160 216 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 216 E C 1.613 178.268 176.600 0.093 0.000 0.991 216 E CA 1.509 57.804 56.400 -0.175 0.000 0.810 216 E CB -0.384 29.203 29.700 -0.188 0.000 0.742 216 E HN 0.567 nan 8.360 nan 0.000 0.466 217 W N 0.064 121.396 121.300 0.053 0.000 2.409 217 W HA -0.180 4.480 4.660 0.000 0.000 0.299 217 W C 2.018 178.634 176.519 0.162 0.000 1.203 217 W CA 1.115 58.551 57.345 0.152 0.000 1.298 217 W CB -0.720 28.870 29.460 0.216 0.000 1.127 217 W HN 0.030 nan 8.180 nan 0.000 0.528 218 F N 1.258 121.215 119.950 0.012 0.000 2.095 218 F HA -0.287 4.240 4.527 0.000 0.000 0.298 218 F C 2.156 177.943 175.800 -0.021 0.000 1.104 218 F CA 2.223 60.174 58.000 -0.081 0.000 1.232 218 F CB -0.695 38.486 39.000 0.301 0.000 0.987 218 F HN -0.203 nan 8.300 nan 0.000 0.475 219 M N -0.166 119.415 119.600 -0.031 0.000 2.279 219 M HA -0.190 4.290 4.480 -0.000 0.000 0.264 219 M C 1.332 177.491 176.300 -0.234 0.000 1.062 219 M CA 1.391 56.592 55.300 -0.166 0.000 1.099 219 M CB -1.212 31.349 32.600 -0.067 0.000 1.394 219 M HN 0.182 nan 8.290 nan 0.000 0.426 220 D N -0.079 120.166 120.400 -0.258 0.000 2.349 220 D HA 0.168 4.808 4.640 -0.000 0.000 0.214 220 D C 0.415 176.488 176.300 -0.378 0.000 1.063 220 D CA -0.050 53.800 54.000 -0.250 0.000 0.847 220 D CB 0.620 41.334 40.800 -0.142 0.000 0.933 220 D HN 0.266 nan 8.370 nan 0.000 0.513 221 L N 1.903 122.739 121.223 -0.646 0.000 2.667 221 L HA -0.123 4.217 4.340 -0.000 0.000 0.278 221 L C 0.848 177.389 176.870 -0.548 0.000 1.217 221 L CA 0.147 54.511 54.840 -0.792 0.000 0.935 221 L CB -0.084 41.177 42.059 -1.330 0.000 1.193 221 L HN -0.177 nan 8.230 nan 0.000 0.493 222 N N 4.819 123.322 118.700 -0.328 0.000 3.178 222 N HA 0.321 5.061 4.740 -0.000 0.000 0.300 222 N C -0.995 174.437 175.510 -0.130 0.000 1.242 222 N CA 0.075 53.025 53.050 -0.168 0.000 1.192 222 N CB -0.018 38.414 38.487 -0.092 0.000 1.463 222 N HN 0.388 nan 8.380 nan 0.000 0.539 223 L N 0.657 121.792 121.223 -0.147 0.000 2.341 223 L HA 0.649 4.989 4.340 -0.000 0.000 0.254 223 L C -2.325 174.698 176.870 0.254 0.000 1.040 223 L CA -2.559 52.282 54.840 0.002 0.000 0.837 223 L CB 2.241 44.259 42.059 -0.068 0.000 1.425 223 L HN 0.133 nan 8.230 nan 0.000 0.414 224 P HA 0.079 nan 4.420 nan 0.000 0.271 224 P C -1.549 176.163 177.300 0.686 0.000 1.216 224 P CA -0.052 63.222 63.100 0.289 0.000 0.776 224 P CB 0.348 32.044 31.700 -0.008 0.000 0.881 225 W N 0.679 122.236 121.300 0.427 0.000 3.127 225 W HA 0.592 5.252 4.660 0.000 0.000 0.330 225 W C -1.405 175.081 176.519 -0.054 0.000 1.187 225 W CA -1.201 56.298 57.345 0.256 0.000 1.198 225 W CB 0.796 30.218 29.460 -0.064 0.000 1.408 225 W HN 0.413 nan 8.180 nan 0.000 0.529 226 S N 1.367 116.925 115.700 -0.236 0.000 2.500 226 S HA 0.668 5.138 4.470 -0.000 0.000 0.301 226 S C -0.119 174.392 174.600 -0.148 0.000 1.092 226 S CA -0.441 57.483 58.200 -0.460 0.000 1.030 226 S CB 1.734 64.320 63.200 -1.023 0.000 1.031 226 S HN 0.459 nan 8.310 nan 0.000 0.483 227 S N 2.650 118.325 115.700 -0.042 0.000 2.640 227 S HA 0.631 5.101 4.470 -0.000 0.000 0.262 227 S C 1.763 176.315 174.600 -0.080 0.000 1.232 227 S CA -0.443 57.766 58.200 0.015 0.000 0.988 227 S CB -0.277 62.969 63.200 0.077 0.000 1.034 227 S HN 1.318 nan 8.310 nan 0.000 0.569 228 A N 1.176 123.961 122.820 -0.059 0.000 2.573 228 A HA -0.016 4.304 4.320 -0.000 0.000 0.211 228 A C 1.629 179.167 177.584 -0.075 0.000 1.231 228 A CA 1.669 53.668 52.037 -0.064 0.000 0.977 228 A CB -1.653 17.318 19.000 -0.048 0.000 0.761 228 A HN 1.227 nan 8.150 nan 0.000 0.549 229 G N -0.913 107.849 108.800 -0.063 0.000 3.636 229 G HA2 0.459 4.419 3.960 -0.000 0.000 0.260 229 G HA3 0.459 4.419 3.960 -0.000 0.000 0.260 229 G C -0.185 174.669 174.900 -0.078 0.000 1.014 229 G CA 0.948 46.011 45.100 -0.062 0.000 1.797 229 G HN 0.911 nan 8.290 nan 0.000 0.637 230 S N -0.478 115.153 115.700 -0.116 0.000 2.556 230 S HA 0.444 4.915 4.470 -0.000 0.000 0.280 230 S C -0.413 174.050 174.600 -0.228 0.000 1.141 230 S CA -0.546 57.570 58.200 -0.140 0.000 0.883 230 S CB 1.309 64.431 63.200 -0.129 0.000 1.103 230 S HN 0.049 nan 8.310 nan 0.000 0.453 231 T N 3.329 117.754 114.554 -0.214 0.000 3.465 231 T HA 0.390 4.740 4.350 -0.000 0.000 0.323 231 T C -0.692 173.847 174.700 -0.269 0.000 1.774 231 T CA -0.165 61.739 62.100 -0.326 0.000 1.348 231 T CB -0.137 68.627 68.868 -0.172 0.000 1.147 231 T HN 0.399 nan 8.240 nan 0.000 0.778 232 V N 2.125 121.845 119.914 -0.324 0.000 2.384 232 V HA 0.394 4.514 4.120 -0.000 0.000 0.287 232 V C -0.768 175.127 176.094 -0.331 0.000 1.020 232 V CA -1.205 60.960 62.300 -0.224 0.000 0.850 232 V CB 1.549 33.273 31.823 -0.166 0.000 0.987 232 V HN 0.765 nan 8.190 nan 0.000 0.436 233 W N 5.255 126.456 121.300 -0.164 0.000 2.317 233 W HA 0.562 5.222 4.660 -0.000 0.000 0.327 233 W C 0.723 176.990 176.519 -0.421 0.000 1.036 233 W CA -0.410 56.786 57.345 -0.250 0.000 1.419 233 W CB 0.686 30.051 29.460 -0.159 0.000 1.253 233 W HN 0.400 nan 8.180 nan 0.000 0.392 234 R N 1.922 122.184 120.500 -0.397 0.000 2.528 234 R HA 0.126 4.466 4.340 -0.000 0.000 0.271 234 R C 0.665 176.665 176.300 -0.500 0.000 1.056 234 R CA -0.544 55.223 56.100 -0.555 0.000 1.117 234 R CB 0.499 30.277 30.300 -0.871 0.000 1.085 234 R HN 0.493 nan 8.270 nan 0.000 0.530 235 N N 0.624 119.131 118.700 -0.322 0.000 2.708 235 N HA -0.199 4.541 4.740 -0.000 0.000 0.255 235 N C -0.256 175.164 175.510 -0.149 0.000 1.046 235 N CA 0.916 53.878 53.050 -0.146 0.000 0.715 235 N CB -0.187 38.319 38.487 0.032 0.000 0.895 235 N HN 0.658 nan 8.380 nan 0.000 0.545 236 R N 0.759 121.099 120.500 -0.266 0.000 2.090 236 R HA -0.026 4.314 4.340 -0.000 0.000 0.219 236 R C 1.654 177.860 176.300 -0.156 0.000 1.100 236 R CA 0.908 56.751 56.100 -0.428 0.000 0.991 236 R CB -0.407 29.380 30.300 -0.854 0.000 0.893 236 R HN 0.569 nan 8.270 nan 0.000 0.443 237 E N 2.004 122.158 120.200 -0.078 0.000 2.354 237 E HA -0.309 4.041 4.350 -0.000 0.000 0.214 237 E C 1.558 178.181 176.600 0.039 0.000 1.072 237 E CA 2.187 58.591 56.400 0.008 0.000 0.855 237 E CB -0.962 28.717 29.700 -0.036 0.000 0.742 237 E HN 0.545 nan 8.360 nan 0.000 0.475 238 T N -0.930 113.637 114.554 0.022 0.000 2.915 238 T HA -0.045 4.305 4.350 -0.000 0.000 0.269 238 T C 2.024 176.761 174.700 0.062 0.000 1.071 238 T CA 1.004 63.126 62.100 0.037 0.000 1.132 238 T CB -0.228 68.658 68.868 0.031 0.000 0.878 238 T HN 0.192 nan 8.240 nan 0.000 0.479 239 L N 0.302 121.582 121.223 0.095 0.000 2.640 239 L HA 0.471 4.811 4.340 -0.000 0.000 0.230 239 L C 0.465 177.416 176.870 0.136 0.000 1.123 239 L CA -0.265 54.648 54.840 0.122 0.000 0.900 239 L CB 0.146 42.305 42.059 0.166 0.000 1.146 239 L HN 0.409 nan 8.230 nan 0.000 0.484 240 M N -1.507 118.191 119.600 0.163 0.000 2.253 240 M HA 0.448 4.928 4.480 -0.000 0.000 0.314 240 M C -0.689 175.740 176.300 0.214 0.000 1.019 240 M CA -0.351 55.056 55.300 0.180 0.000 0.932 240 M CB 2.123 34.871 32.600 0.247 0.000 1.606 240 M HN -0.165 nan 8.290 nan 0.000 0.430 241 E N 3.142 123.437 120.200 0.158 0.000 2.156 241 E HA 0.403 4.753 4.350 -0.000 0.000 0.279 241 E C -1.844 174.872 176.600 0.194 0.000 0.965 241 E CA -0.530 55.977 56.400 0.178 0.000 0.789 241 E CB 1.252 31.009 29.700 0.095 0.000 1.098 241 E HN 0.751 nan 8.360 nan 0.000 0.397 242 F N 3.310 123.279 119.950 0.032 0.000 2.371 242 F HA 0.184 4.711 4.527 -0.000 0.000 0.363 242 F C 1.054 176.873 175.800 0.031 0.000 1.122 242 F CA -0.503 57.517 58.000 0.034 0.000 1.129 242 F CB 1.106 40.127 39.000 0.034 0.000 1.173 242 F HN 0.530 nan 8.300 nan 0.000 0.489 243 E N 1.460 121.717 120.200 0.095 0.000 3.638 243 E HA 0.069 4.419 4.350 -0.000 0.000 0.289 243 E C -0.029 176.629 176.600 0.096 0.000 1.464 243 E CA -0.579 55.867 56.400 0.077 0.000 1.396 243 E CB 0.404 30.124 29.700 0.032 0.000 1.303 243 E HN 0.376 nan 8.360 nan 0.000 0.785 244 E N 2.078 122.320 120.200 0.070 0.000 2.415 244 E HA 0.043 4.393 4.350 -0.000 0.000 0.263 244 E C -2.121 174.531 176.600 0.087 0.000 0.995 244 E CA -1.478 54.963 56.400 0.068 0.000 0.915 244 E CB 0.167 29.893 29.700 0.043 0.000 0.951 244 E HN 0.190 nan 8.360 nan 0.000 0.449 245 P HA 0.029 nan 4.420 nan 0.000 0.268 245 P C -0.519 176.852 177.300 0.119 0.000 1.282 245 P CA 0.259 63.422 63.100 0.105 0.000 0.880 245 P CB -0.266 31.488 31.700 0.090 0.000 0.971 246 H N 3.070 122.157 119.070 0.029 0.000 2.723 246 H HA 0.357 4.913 4.556 -0.000 0.000 0.294 246 H C 1.539 176.880 175.328 0.021 0.000 1.079 246 H CA -0.349 55.712 56.048 0.022 0.000 1.411 246 H CB 1.159 30.930 29.762 0.015 0.000 1.439 246 H HN 0.467 nan 8.280 nan 0.000 0.474 247 A N 3.856 126.851 122.820 0.292 0.000 1.865 247 A HA -0.373 3.947 4.320 -0.000 0.000 0.244 247 A C 2.159 179.801 177.584 0.097 0.000 1.984 247 A CA 2.890 55.036 52.037 0.182 0.000 0.785 247 A CB -1.426 17.682 19.000 0.179 0.000 0.849 247 A HN 0.812 nan 8.150 nan 0.000 0.501 248 T N -0.815 113.764 114.554 0.043 0.000 2.590 248 T HA 0.027 4.377 4.350 -0.000 0.000 0.257 248 T C 1.103 175.723 174.700 -0.133 0.000 1.080 248 T CA 1.531 63.568 62.100 -0.104 0.000 1.180 248 T CB -0.105 68.638 68.868 -0.208 0.000 0.865 248 T HN 0.604 nan 8.240 nan 0.000 0.403 249 K N 1.940 122.173 120.400 -0.277 0.000 2.394 249 K HA 0.316 4.636 4.320 -0.000 0.000 0.260 249 K C -0.778 175.805 176.600 -0.027 0.000 0.967 249 K CA -0.467 55.731 56.287 -0.149 0.000 0.855 249 K CB 1.191 33.588 32.500 -0.171 0.000 1.101 249 K HN 0.161 nan 8.250 nan 0.000 0.433 250 Q N 2.721 122.532 119.800 0.018 0.000 2.243 250 Q HA 0.181 4.521 4.340 -0.000 0.000 0.252 250 Q C -0.963 175.027 176.000 -0.017 0.000 0.909 250 Q CA -0.451 55.379 55.803 0.045 0.000 0.922 250 Q CB 1.541 30.325 28.738 0.076 0.000 1.215 250 Q HN 0.629 nan 8.270 nan 0.000 0.427 251 S N 2.844 118.534 115.700 -0.017 0.000 2.513 251 S HA 0.450 4.920 4.470 -0.000 0.000 0.276 251 S C -0.927 173.575 174.600 -0.163 0.000 1.254 251 S CA -0.576 57.584 58.200 -0.066 0.000 1.053 251 S CB 0.667 63.851 63.200 -0.026 0.000 0.958 251 S HN 0.460 nan 8.310 nan 0.000 0.491 252 V N 7.167 126.944 119.914 -0.229 0.000 2.482 252 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 252 V C -0.083 175.885 176.094 -0.211 0.000 1.026 252 V CA -0.672 61.400 62.300 -0.381 0.000 0.856 252 V CB 0.895 32.321 31.823 -0.662 0.000 1.001 252 V HN 0.889 nan 8.190 nan 0.000 0.424 253 I N 1.785 122.270 120.570 -0.143 0.000 3.067 253 I HA 1.045 5.215 4.170 -0.000 0.000 0.312 253 I C 0.137 176.226 176.117 -0.046 0.000 1.073 253 I CA -1.022 60.231 61.300 -0.079 0.000 1.016 253 I CB 2.149 40.121 38.000 -0.046 0.000 1.227 253 I HN 0.531 nan 8.210 nan 0.000 0.456 254 A N 3.770 126.563 122.820 -0.046 0.000 2.306 254 A HA 0.707 5.027 4.320 -0.000 0.000 0.314 254 A C -0.292 177.285 177.584 -0.012 0.000 1.164 254 A CA -0.690 51.327 52.037 -0.034 0.000 0.822 254 A CB 0.507 19.454 19.000 -0.088 0.000 1.130 254 A HN 0.727 nan 8.150 nan 0.000 0.496 255 L N 2.471 123.702 121.223 0.012 0.000 2.416 255 L HA 0.336 4.676 4.340 -0.000 0.000 0.272 255 L C 1.449 178.324 176.870 0.009 0.000 1.161 255 L CA -0.277 54.575 54.840 0.019 0.000 0.845 255 L CB 0.293 42.374 42.059 0.037 0.000 1.119 255 L HN 0.911 nan 8.230 nan 0.000 0.464 256 G N 1.534 110.342 108.800 0.014 0.000 2.712 256 G HA2 0.059 4.019 3.960 -0.000 0.000 0.258 256 G HA3 0.059 4.019 3.960 -0.000 0.000 0.258 256 G C 0.171 175.097 174.900 0.044 0.000 1.241 256 G CA -0.466 44.645 45.100 0.019 0.000 0.923 256 G HN 0.602 nan 8.290 nan 0.000 0.548 257 S N -1.127 114.612 115.700 0.065 0.000 2.554 257 S HA 0.004 4.474 4.470 -0.000 0.000 0.290 257 S C 1.026 175.703 174.600 0.127 0.000 1.309 257 S CA 0.154 58.431 58.200 0.129 0.000 1.047 257 S CB 0.510 63.805 63.200 0.158 0.000 0.828 257 S HN 0.538 nan 8.310 nan 0.000 0.509 258 Q N 1.796 121.708 119.800 0.187 0.000 2.217 258 Q HA 0.155 4.495 4.340 -0.000 0.000 0.217 258 Q C 1.645 177.651 176.000 0.009 0.000 0.844 258 Q CA 0.022 55.889 55.803 0.108 0.000 0.957 258 Q CB 0.018 28.830 28.738 0.123 0.000 1.127 258 Q HN 0.863 nan 8.270 nan 0.000 0.503 259 E N 0.634 120.833 120.200 -0.002 0.000 2.114 259 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 259 E C 1.686 178.285 176.600 -0.002 0.000 1.008 259 E CA 1.434 57.690 56.400 -0.241 0.000 0.810 259 E CB 0.045 29.732 29.700 -0.021 0.000 0.739 259 E HN 0.429 nan 8.360 nan 0.000 0.456 260 G N 0.534 109.382 108.800 0.081 0.000 2.421 260 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 260 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 260 G C 1.641 176.577 174.900 0.061 0.000 1.171 260 G CA 0.940 46.102 45.100 0.104 0.000 0.775 260 G HN 0.403 nan 8.290 nan 0.000 0.543 261 A N 0.093 122.930 122.820 0.027 0.000 2.076 261 A HA 0.138 4.458 4.320 -0.000 0.000 0.220 261 A C 2.379 179.964 177.584 0.000 0.000 1.160 261 A CA 1.155 53.203 52.037 0.018 0.000 0.653 261 A CB -0.246 18.767 19.000 0.021 0.000 0.801 261 A HN 0.387 nan 8.150 nan 0.000 0.455 262 L N -2.433 118.755 121.223 -0.059 0.000 2.145 262 L HA -0.027 4.313 4.340 -0.000 0.000 0.201 262 L C 2.353 179.111 176.870 -0.186 0.000 1.075 262 L CA 1.048 55.821 54.840 -0.112 0.000 0.773 262 L CB -0.629 41.291 42.059 -0.231 0.000 0.936 262 L HN 0.433 nan 8.230 nan 0.000 0.451 263 H N -0.886 118.131 119.070 -0.087 0.000 2.489 263 H HA -0.179 4.377 4.556 -0.000 0.000 0.293 263 H C 2.195 177.452 175.328 -0.118 0.000 1.066 263 H CA 1.202 57.192 56.048 -0.097 0.000 1.305 263 H CB 0.193 29.952 29.762 -0.004 0.000 1.386 263 H HN 0.349 nan 8.280 nan 0.000 0.551 264 Q N 0.447 120.256 119.800 0.016 0.000 2.008 264 Q HA 0.006 4.346 4.340 -0.000 0.000 0.196 264 Q C 2.002 177.958 176.000 -0.074 0.000 0.973 264 Q CA 0.840 56.634 55.803 -0.014 0.000 0.826 264 Q CB -0.041 28.702 28.738 0.008 0.000 0.894 264 Q HN 0.460 nan 8.270 nan 0.000 0.439 265 A N 0.236 123.017 122.820 -0.066 0.000 2.247 265 A HA 0.062 4.382 4.320 -0.000 0.000 0.205 265 A C 1.073 178.476 177.584 -0.301 0.000 1.261 265 A CA 0.566 52.544 52.037 -0.097 0.000 0.853 265 A CB -0.213 18.849 19.000 0.104 0.000 0.793 265 A HN 0.471 nan 8.150 nan 0.000 0.487 266 L N -3.074 117.942 121.223 -0.346 0.000 3.689 266 L HA 0.173 4.513 4.340 -0.000 0.000 0.344 266 L C 2.132 178.729 176.870 -0.456 0.000 1.221 266 L CA 0.452 54.949 54.840 -0.572 0.000 1.171 266 L CB -0.057 41.434 42.059 -0.947 0.000 1.540 266 L HN 0.279 nan 8.230 nan 0.000 0.631 267 A N 0.740 123.418 122.820 -0.236 0.000 1.954 267 A HA -0.242 4.078 4.320 -0.000 0.000 0.222 267 A C 2.090 179.633 177.584 -0.068 0.000 1.199 267 A CA 2.574 54.552 52.037 -0.098 0.000 0.657 267 A CB -0.826 18.137 19.000 -0.062 0.000 0.823 267 A HN 0.460 nan 8.150 nan 0.000 0.463 268 G N -1.612 107.114 108.800 -0.122 0.000 2.662 268 G HA2 0.415 4.375 3.960 -0.000 0.000 0.212 268 G HA3 0.415 4.375 3.960 -0.000 0.000 0.212 268 G C 0.754 175.607 174.900 -0.078 0.000 1.141 268 G CA 0.738 45.785 45.100 -0.088 0.000 0.797 268 G HN 0.877 nan 8.290 nan 0.000 0.531 269 A N 0.738 123.480 122.820 -0.130 0.000 2.448 269 A HA 0.460 4.780 4.320 -0.000 0.000 0.239 269 A C 0.479 178.122 177.584 0.099 0.000 1.080 269 A CA -0.307 51.681 52.037 -0.081 0.000 0.779 269 A CB 0.203 19.096 19.000 -0.180 0.000 1.026 269 A HN 0.171 nan 8.150 nan 0.000 0.499 270 I N 2.603 123.224 120.570 0.085 0.000 2.581 270 I HA 0.134 4.304 4.170 -0.000 0.000 0.285 270 I C -1.954 174.262 176.117 0.166 0.000 1.129 270 I CA -1.522 59.837 61.300 0.098 0.000 1.397 270 I CB -0.292 37.729 38.000 0.034 0.000 1.399 270 I HN 0.377 nan 8.210 nan 0.000 0.537 271 P HA 0.323 nan 4.420 nan 0.000 0.278 271 P C -0.710 176.528 177.300 -0.103 0.000 1.238 271 P CA -0.219 62.816 63.100 -0.110 0.000 0.794 271 P CB 1.763 33.387 31.700 -0.127 0.000 0.955 272 V N 2.042 121.857 119.914 -0.166 0.000 2.789 272 V HA 0.300 4.420 4.120 -0.000 0.000 0.311 272 V C 0.093 176.158 176.094 -0.048 0.000 1.073 272 V CA -0.946 61.316 62.300 -0.064 0.000 0.921 272 V CB 1.728 33.541 31.823 -0.018 0.000 1.009 272 V HN 0.596 nan 8.190 nan 0.000 0.426 273 E N 2.626 122.829 120.200 0.005 0.000 2.152 273 E HA 0.347 4.697 4.350 -0.000 0.000 0.285 273 E C -0.566 176.106 176.600 0.121 0.000 1.043 273 E CA -0.174 56.246 56.400 0.033 0.000 0.839 273 E CB 0.997 30.699 29.700 0.004 0.000 1.069 273 E HN 0.546 nan 8.360 nan 0.000 0.399 274 F N 3.213 123.135 119.950 -0.046 0.000 2.735 274 F HA 0.241 4.768 4.527 -0.000 0.000 0.304 274 F C -0.034 175.755 175.800 -0.019 0.000 1.119 274 F CA -0.763 57.219 58.000 -0.029 0.000 1.280 274 F CB 0.055 39.042 39.000 -0.023 0.000 0.994 274 F HN 0.503 nan 8.300 nan 0.000 0.520 275 S N 0.982 116.622 115.700 -0.101 0.000 2.558 275 S HA 0.117 4.587 4.470 -0.000 0.000 0.291 275 S C 0.836 175.267 174.600 -0.281 0.000 1.306 275 S CA 0.145 58.252 58.200 -0.155 0.000 1.056 275 S CB 0.072 63.226 63.200 -0.078 0.000 0.836 275 S HN 1.001 nan 8.310 nan 0.000 0.504 276 S N 1.127 116.670 115.700 -0.261 0.000 3.405 276 S HA -0.268 4.202 4.470 -0.000 0.000 0.373 276 S C 0.297 174.666 174.600 -0.384 0.000 0.939 276 S CA 0.714 58.761 58.200 -0.254 0.000 1.295 276 S CB -2.668 60.440 63.200 -0.153 0.000 0.919 276 S HN 1.547 nan 8.310 nan 0.000 0.535 277 N N -0.476 117.818 118.700 -0.676 0.000 2.696 277 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 277 N C 0.046 175.243 175.510 -0.522 0.000 1.090 277 N CA 2.135 54.731 53.050 -0.756 0.000 0.716 277 N CB -1.178 37.152 38.487 -0.263 0.000 1.020 277 N HN 1.478 nan 8.380 nan 0.000 0.548 278 T N -5.123 109.096 114.554 -0.559 0.000 2.864 278 T HA 0.657 5.007 4.350 -0.000 0.000 0.299 278 T C -0.947 173.754 174.700 0.001 0.000 1.166 278 T CA -0.512 61.496 62.100 -0.153 0.000 1.007 278 T CB 2.164 70.962 68.868 -0.116 0.000 1.219 278 T HN 0.183 nan 8.240 nan 0.000 0.506 279 V N 2.023 121.999 119.914 0.103 0.000 2.525 279 V HA 0.521 4.641 4.120 -0.000 0.000 0.299 279 V C -0.279 175.840 176.094 0.042 0.000 1.034 279 V CA -0.863 61.518 62.300 0.135 0.000 0.863 279 V CB 1.438 33.380 31.823 0.199 0.000 0.999 279 V HN 0.995 nan 8.190 nan 0.000 0.423 280 K N 5.535 125.950 120.400 0.026 0.000 2.485 280 K HA 0.327 4.647 4.320 -0.000 0.000 0.277 280 K C -0.874 175.732 176.600 0.010 0.000 0.990 280 K CA 0.094 56.382 56.287 0.003 0.000 0.994 280 K CB 0.681 33.182 32.500 0.001 0.000 0.906 280 K HN 0.614 nan 8.250 nan 0.000 0.488 281 L N 1.985 123.207 121.223 -0.002 0.000 2.365 281 L HA 0.221 4.561 4.340 -0.000 0.000 0.273 281 L C 1.348 178.230 176.870 0.020 0.000 1.000 281 L CA -0.400 54.446 54.840 0.010 0.000 0.819 281 L CB 2.087 44.142 42.059 -0.006 0.000 1.284 281 L HN 0.774 nan 8.230 nan 0.000 0.418 282 T N -3.128 111.445 114.554 0.031 0.000 3.033 282 T HA 0.030 4.380 4.350 -0.000 0.000 0.248 282 T C 1.092 175.824 174.700 0.053 0.000 1.040 282 T CA 0.387 62.508 62.100 0.035 0.000 1.133 282 T CB 0.131 69.015 68.868 0.027 0.000 0.895 282 T HN 0.587 nan 8.240 nan 0.000 0.465 283 S N 0.950 116.688 115.700 0.063 0.000 2.625 283 S HA 0.538 5.008 4.470 -0.000 0.000 0.258 283 S C 0.799 175.465 174.600 0.110 0.000 1.256 283 S CA 0.088 58.341 58.200 0.088 0.000 0.983 283 S CB -0.147 63.108 63.200 0.092 0.000 1.032 283 S HN 1.687 nan 8.310 nan 0.000 0.572 284 G N -0.071 108.819 108.800 0.150 0.000 2.712 284 G HA2 0.282 4.242 3.960 -0.000 0.000 0.686 284 G HA3 0.282 4.242 3.960 -0.000 0.000 0.686 284 G C -0.764 174.260 174.900 0.207 0.000 1.181 284 G CA -0.342 44.853 45.100 0.158 0.000 0.762 284 G HN 1.944 nan 8.290 nan 0.000 0.641 285 H N -0.538 118.599 119.070 0.111 0.000 3.037 285 H HA 0.797 5.353 4.556 -0.000 0.000 0.355 285 H C -2.012 173.236 175.328 -0.133 0.000 1.263 285 H CA -1.221 54.831 56.048 0.007 0.000 1.129 285 H CB 2.004 31.770 29.762 0.006 0.000 1.861 285 H HN 1.093 nan 8.280 nan 0.000 0.546 286 L N 1.863 123.015 121.223 -0.119 0.000 2.409 286 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 286 L C -0.894 175.938 176.870 -0.064 0.000 0.980 286 L CA -0.584 54.077 54.840 -0.298 0.000 0.826 286 L CB 1.713 43.454 42.059 -0.530 0.000 1.268 286 L HN 0.619 nan 8.230 nan 0.000 0.407 287 K N 3.935 124.324 120.400 -0.017 0.000 2.297 287 K HA 0.602 4.922 4.320 -0.000 0.000 0.286 287 K C -0.925 175.683 176.600 0.012 0.000 1.053 287 K CA -0.023 56.281 56.287 0.028 0.000 0.940 287 K CB 0.644 33.174 32.500 0.050 0.000 1.019 287 K HN 0.560 nan 8.250 nan 0.000 0.475 288 c N 1.733 120.358 118.600 0.042 0.000 2.802 288 c HA 0.542 5.112 4.570 -0.000 0.000 0.307 288 c C -0.544 173.605 174.090 0.098 0.000 1.222 288 c CA -1.112 55.256 56.329 0.064 0.000 1.580 288 c CB 1.640 44.199 42.510 0.082 0.000 2.119 288 c HN 0.885 nan 8.230 nan 0.000 0.479 289 R N 0.953 121.513 120.500 0.101 0.000 2.338 289 R HA 0.702 5.042 4.340 -0.000 0.000 0.317 289 R C -1.671 174.721 176.300 0.153 0.000 0.968 289 R CA -0.162 56.029 56.100 0.152 0.000 0.849 289 R CB 0.844 31.189 30.300 0.075 0.000 1.128 289 R HN 0.616 nan 8.270 nan 0.000 0.448 290 V N 5.720 125.751 119.914 0.195 0.000 2.313 290 V HA 0.278 4.398 4.120 -0.000 0.000 0.278 290 V C -0.278 175.923 176.094 0.180 0.000 1.017 290 V CA -0.702 61.692 62.300 0.157 0.000 0.823 290 V CB 1.166 33.070 31.823 0.135 0.000 1.010 290 V HN 0.753 nan 8.190 nan 0.000 0.443 291 K N 5.097 125.582 120.400 0.141 0.000 2.227 291 K HA 0.533 4.853 4.320 -0.000 0.000 0.280 291 K C 0.157 176.817 176.600 0.100 0.000 1.041 291 K CA -0.181 56.198 56.287 0.154 0.000 0.905 291 K CB 1.359 33.917 32.500 0.096 0.000 1.068 291 K HN 0.588 nan 8.250 nan 0.000 0.470 292 M N 2.235 121.901 119.600 0.109 0.000 2.502 292 M HA 0.021 4.501 4.480 -0.000 0.000 0.351 292 M C 0.724 177.059 176.300 0.059 0.000 1.118 292 M CA 0.017 55.357 55.300 0.067 0.000 0.952 292 M CB 0.570 33.202 32.600 0.054 0.000 1.424 292 M HN 0.561 nan 8.290 nan 0.000 0.529 293 E N 0.971 121.213 120.200 0.071 0.000 2.147 293 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 293 E C 1.135 177.755 176.600 0.034 0.000 1.005 293 E CA 1.367 57.800 56.400 0.055 0.000 0.810 293 E CB -0.241 29.493 29.700 0.056 0.000 0.736 293 E HN 0.262 nan 8.360 nan 0.000 0.460 294 K N -0.004 120.411 120.400 0.025 0.000 2.440 294 K HA 0.232 4.552 4.320 -0.000 0.000 0.206 294 K C -0.732 175.881 176.600 0.022 0.000 1.025 294 K CA -0.311 55.984 56.287 0.013 0.000 1.135 294 K CB 0.608 33.105 32.500 -0.004 0.000 0.856 294 K HN 0.011 nan 8.250 nan 0.000 0.502 295 L N 1.507 122.750 121.223 0.035 0.000 2.265 295 L HA 0.294 4.634 4.340 -0.000 0.000 0.288 295 L C -0.837 176.069 176.870 0.061 0.000 1.058 295 L CA 0.227 55.098 54.840 0.052 0.000 0.809 295 L CB 0.904 42.990 42.059 0.046 0.000 1.179 295 L HN 0.099 nan 8.230 nan 0.000 0.429 296 Q N 2.980 122.831 119.800 0.084 0.000 2.359 296 Q HA 0.576 4.916 4.340 -0.000 0.000 0.275 296 Q C -1.369 174.708 176.000 0.129 0.000 1.082 296 Q CA -0.951 54.897 55.803 0.075 0.000 0.849 296 Q CB 2.162 30.922 28.738 0.037 0.000 1.377 296 Q HN 0.491 nan 8.270 nan 0.000 0.452 297 L N 1.547 122.833 121.223 0.105 0.000 2.399 297 L HA 0.457 4.797 4.340 -0.000 0.000 0.265 297 L C -0.858 176.066 176.870 0.089 0.000 1.089 297 L CA 0.081 55.007 54.840 0.143 0.000 0.802 297 L CB 1.000 43.127 42.059 0.113 0.000 1.180 297 L HN 0.607 nan 8.230 nan 0.000 0.454 298 K N 1.124 121.572 120.400 0.081 0.000 2.427 298 K HA 0.730 5.050 4.320 -0.000 0.000 0.252 298 K C 0.004 176.588 176.600 -0.028 0.000 0.931 298 K CA -0.403 55.846 56.287 -0.063 0.000 0.793 298 K CB 1.547 33.872 32.500 -0.290 0.000 1.211 298 K HN 0.733 nan 8.250 nan 0.000 0.426 299 G N 2.302 111.079 108.800 -0.037 0.000 2.353 299 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.294 299 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.294 299 G C 0.425 175.472 174.900 0.246 0.000 1.077 299 G CA 0.410 45.516 45.100 0.010 0.000 1.098 299 G HN 0.949 nan 8.290 nan 0.000 0.511 300 T N -3.089 111.544 114.554 0.132 0.000 3.081 300 T HA 0.028 4.378 4.350 -0.000 0.000 0.255 300 T C 2.504 177.260 174.700 0.094 0.000 1.113 300 T CA 1.765 63.956 62.100 0.152 0.000 1.082 300 T CB -0.247 68.675 68.868 0.091 0.000 0.939 300 T HN 0.989 nan 8.240 nan 0.000 0.506 301 T N -0.746 113.813 114.554 0.008 0.000 2.788 301 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 301 T C 0.635 175.346 174.700 0.018 0.000 1.044 301 T CA 0.290 62.364 62.100 -0.043 0.000 1.139 301 T CB -0.977 67.796 68.868 -0.158 0.000 0.867 301 T HN 0.362 nan 8.240 nan 0.000 0.454 302 Y N 2.782 123.161 120.300 0.133 0.000 2.788 302 Y HA 0.414 4.964 4.550 -0.000 0.000 0.341 302 Y C 1.585 177.525 175.900 0.067 0.000 1.258 302 Y CA -0.194 57.992 58.100 0.143 0.000 1.503 302 Y CB -0.264 38.386 38.460 0.315 0.000 1.325 302 Y HN 0.301 nan 8.280 nan 0.000 0.614 303 G N 1.333 110.285 108.800 0.253 0.000 2.616 303 G HA2 0.398 4.358 3.960 -0.000 0.000 0.268 303 G HA3 0.398 4.358 3.960 -0.000 0.000 0.268 303 G C -0.910 174.006 174.900 0.026 0.000 1.213 303 G CA -0.767 44.397 45.100 0.106 0.000 0.926 303 G HN 0.492 nan 8.290 nan 0.000 0.523 304 V N -0.085 119.828 119.914 -0.001 0.000 2.583 304 V HA 0.089 4.209 4.120 -0.000 0.000 0.287 304 V C 0.623 176.711 176.094 -0.011 0.000 1.051 304 V CA -0.792 61.485 62.300 -0.038 0.000 1.010 304 V CB 0.972 32.786 31.823 -0.016 0.000 0.988 304 V HN 0.818 nan 8.190 nan 0.000 0.478 305 c N 4.649 123.227 118.600 -0.036 0.000 2.409 305 c HA 0.011 4.581 4.570 -0.000 0.000 0.399 305 c C 2.151 176.327 174.090 0.144 0.000 1.505 305 c CA 0.509 56.841 56.329 0.004 0.000 1.435 305 c CB -1.295 41.178 42.510 -0.061 0.000 2.462 305 c HN 1.142 nan 8.230 nan 0.000 0.619 306 S N 2.827 118.614 115.700 0.145 0.000 2.436 306 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 306 S C 0.823 175.500 174.600 0.128 0.000 1.014 306 S CA 0.672 58.944 58.200 0.120 0.000 0.950 306 S CB 0.157 63.403 63.200 0.077 0.000 0.784 306 S HN 0.757 nan 8.310 nan 0.000 0.504 307 K N 1.279 121.781 120.400 0.171 0.000 2.419 307 K HA 0.701 5.021 4.320 -0.000 0.000 0.246 307 K C -0.083 176.489 176.600 -0.048 0.000 1.037 307 K CA -0.323 55.945 56.287 -0.032 0.000 0.982 307 K CB 0.478 32.805 32.500 -0.289 0.000 1.283 307 K HN 0.250 nan 8.250 nan 0.000 0.500 308 A N 0.832 123.538 122.820 -0.189 0.000 2.363 308 A HA 0.497 4.817 4.320 -0.000 0.000 0.270 308 A C -0.593 176.878 177.584 -0.189 0.000 1.121 308 A CA -0.230 51.754 52.037 -0.089 0.000 0.800 308 A CB -0.215 18.735 19.000 -0.082 0.000 1.052 308 A HN 0.448 nan 8.150 nan 0.000 0.493 309 F N 0.872 120.802 119.950 -0.034 0.000 2.403 309 F HA 0.613 5.140 4.527 -0.000 0.000 0.326 309 F C 0.790 176.512 175.800 -0.130 0.000 1.099 309 F CA -0.088 57.887 58.000 -0.041 0.000 1.036 309 F CB 1.397 40.364 39.000 -0.055 0.000 1.336 309 F HN 0.443 nan 8.300 nan 0.000 0.497 310 K N 0.826 121.279 120.400 0.087 0.000 2.501 310 K HA 0.358 4.678 4.320 -0.000 0.000 0.252 310 K C -1.700 174.872 176.600 -0.047 0.000 0.934 310 K CA -0.655 55.622 56.287 -0.017 0.000 0.797 310 K CB 1.418 33.939 32.500 0.035 0.000 1.270 310 K HN 0.301 nan 8.250 nan 0.000 0.431 311 F N 3.182 123.211 119.950 0.132 0.000 2.471 311 F HA 0.163 4.690 4.527 -0.000 0.000 0.353 311 F C 1.344 177.196 175.800 0.087 0.000 1.113 311 F CA -0.128 57.933 58.000 0.102 0.000 1.262 311 F CB 0.482 39.550 39.000 0.113 0.000 1.146 311 F HN 0.383 nan 8.300 nan 0.000 0.578 312 L N 2.513 123.902 121.223 0.276 0.000 2.910 312 L HA 0.479 4.819 4.340 -0.000 0.000 0.252 312 L C 0.510 177.459 176.870 0.131 0.000 1.195 312 L CA -0.070 54.871 54.840 0.168 0.000 1.003 312 L CB -0.341 41.794 42.059 0.128 0.000 1.328 312 L HN 0.838 nan 8.230 nan 0.000 0.540 313 G N -1.482 107.400 108.800 0.136 0.000 2.339 313 G HA2 0.047 4.007 3.960 -0.000 0.000 0.302 313 G HA3 0.047 4.007 3.960 -0.000 0.000 0.302 313 G C -0.928 173.981 174.900 0.015 0.000 1.425 313 G CA -0.890 44.256 45.100 0.076 0.000 0.899 313 G HN -0.259 nan 8.290 nan 0.000 0.619 314 T N 3.339 117.896 114.554 0.006 0.000 2.888 314 T HA 0.447 4.797 4.350 -0.000 0.000 0.301 314 T C -1.845 172.761 174.700 -0.157 0.000 1.001 314 T CA -0.095 61.960 62.100 -0.076 0.000 1.147 314 T CB 0.863 69.769 68.868 0.062 0.000 0.931 314 T HN 0.457 nan 8.240 nan 0.000 0.541 315 P HA 0.253 nan 4.420 nan 0.000 0.265 315 P C -1.028 176.186 177.300 -0.143 0.000 1.187 315 P CA -0.272 62.630 63.100 -0.331 0.000 0.766 315 P CB 0.338 31.688 31.700 -0.584 0.000 0.820 316 A N 1.765 124.494 122.820 -0.151 0.000 2.340 316 A HA 0.452 4.772 4.320 -0.000 0.000 0.331 316 A C -0.506 177.045 177.584 -0.055 0.000 1.140 316 A CA -0.518 51.507 52.037 -0.021 0.000 0.801 316 A CB 0.667 19.654 19.000 -0.021 0.000 1.234 316 A HN 0.498 nan 8.150 nan 0.000 0.469 317 D N 1.253 121.721 120.400 0.114 0.000 2.313 317 D HA 0.293 4.933 4.640 -0.000 0.000 0.239 317 D C 1.420 177.739 176.300 0.032 0.000 1.142 317 D CA 0.463 54.536 54.000 0.121 0.000 0.847 317 D CB 1.045 42.027 40.800 0.304 0.000 1.082 317 D HN 0.485 nan 8.370 nan 0.000 0.480 318 T N 1.175 115.730 114.554 0.001 0.000 3.051 318 T HA 0.111 4.461 4.350 -0.000 0.000 0.269 318 T C 1.716 176.396 174.700 -0.034 0.000 1.127 318 T CA 0.489 62.608 62.100 0.032 0.000 1.107 318 T CB -0.437 68.515 68.868 0.140 0.000 0.898 318 T HN 0.828 nan 8.240 nan 0.000 0.517 319 G N 1.346 110.100 108.800 -0.078 0.000 2.162 319 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 319 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 319 G C 0.381 175.043 174.900 -0.396 0.000 0.976 319 G CA 0.400 45.375 45.100 -0.208 0.000 0.655 319 G HN 0.708 nan 8.290 nan 0.000 0.533 320 H N -0.471 118.611 119.070 0.020 0.000 2.475 320 H HA 0.402 4.958 4.556 -0.000 0.000 0.276 320 H C 1.825 177.073 175.328 -0.133 0.000 1.126 320 H CA 0.260 56.311 56.048 0.005 0.000 1.023 320 H CB 0.376 30.230 29.762 0.154 0.000 1.669 320 H HN 1.238 nan 8.280 nan 0.000 0.573 321 G N 2.127 110.893 108.800 -0.057 0.000 2.148 321 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 321 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 321 G C 0.598 175.364 174.900 -0.223 0.000 0.981 321 G CA 0.706 45.706 45.100 -0.167 0.000 0.670 321 G HN 0.587 nan 8.290 nan 0.000 0.528 322 T N -2.607 111.850 114.554 -0.161 0.000 2.932 322 T HA 0.804 5.154 4.350 -0.000 0.000 0.289 322 T C 0.019 174.586 174.700 -0.222 0.000 1.039 322 T CA -0.206 61.773 62.100 -0.201 0.000 1.024 322 T CB 2.646 71.442 68.868 -0.120 0.000 1.090 322 T HN 1.709 nan 8.240 nan 0.000 0.496 323 V N 0.285 119.983 119.914 -0.360 0.000 2.667 323 V HA 0.869 4.989 4.120 -0.000 0.000 0.308 323 V C -0.760 175.155 176.094 -0.299 0.000 1.048 323 V CA -0.848 61.177 62.300 -0.459 0.000 0.928 323 V CB 1.550 32.764 31.823 -1.014 0.000 1.004 323 V HN 0.894 nan 8.190 nan 0.000 0.444 324 V N 6.154 125.925 119.914 -0.237 0.000 2.483 324 V HA 0.779 4.899 4.120 -0.000 0.000 0.295 324 V C -0.100 175.892 176.094 -0.170 0.000 1.035 324 V CA -0.310 61.890 62.300 -0.167 0.000 0.896 324 V CB 0.966 32.712 31.823 -0.128 0.000 0.986 324 V HN 1.179 nan 8.190 nan 0.000 0.447 325 L N 1.419 122.573 121.223 -0.115 0.000 2.568 325 L HA 0.797 5.137 4.340 -0.000 0.000 0.257 325 L C -0.831 176.049 176.870 0.016 0.000 1.024 325 L CA -0.713 54.091 54.840 -0.061 0.000 0.854 325 L CB 2.222 44.233 42.059 -0.080 0.000 1.460 325 L HN 0.593 nan 8.230 nan 0.000 0.409 326 E N 1.208 121.453 120.200 0.075 0.000 2.216 326 E HA 0.582 4.932 4.350 -0.000 0.000 0.260 326 E C -1.281 175.407 176.600 0.146 0.000 0.880 326 E CA -0.636 55.822 56.400 0.097 0.000 0.765 326 E CB 1.374 31.122 29.700 0.081 0.000 1.174 326 E HN 0.707 nan 8.360 nan 0.000 0.417 327 L N 2.580 123.881 121.223 0.129 0.000 2.475 327 L HA 0.343 4.683 4.340 -0.000 0.000 0.253 327 L C 0.118 177.106 176.870 0.197 0.000 1.198 327 L CA -0.287 54.643 54.840 0.150 0.000 0.814 327 L CB 0.738 42.872 42.059 0.125 0.000 1.134 327 L HN 0.561 nan 8.230 nan 0.000 0.478 328 Q N 0.564 120.502 119.800 0.230 0.000 2.274 328 Q HA 0.276 4.616 4.340 -0.000 0.000 0.268 328 Q C -1.568 174.541 176.000 0.182 0.000 1.015 328 Q CA -0.600 55.313 55.803 0.183 0.000 0.775 328 Q CB 1.646 30.447 28.738 0.104 0.000 1.256 328 Q HN 0.421 nan 8.270 nan 0.000 0.442 329 Y N 2.366 122.632 120.300 -0.058 0.000 2.301 329 Y HA 0.274 4.824 4.550 0.000 0.000 0.328 329 Y C 0.980 176.705 175.900 -0.292 0.000 1.242 329 Y CA 0.782 58.615 58.100 -0.444 0.000 1.323 329 Y CB 1.550 39.709 38.460 -0.501 0.000 1.266 329 Y HN 0.823 nan 8.280 nan 0.000 0.527 330 T N 0.150 114.113 114.554 -0.985 0.000 3.034 330 T HA 0.306 4.656 4.350 -0.000 0.000 0.248 330 T C 1.043 175.325 174.700 -0.696 0.000 1.040 330 T CA 0.332 62.050 62.100 -0.637 0.000 1.107 330 T CB -0.547 68.065 68.868 -0.426 0.000 0.932 330 T HN 0.723 nan 8.240 nan 0.000 0.474 331 G N 1.391 109.428 108.800 -1.272 0.000 2.611 331 G HA2 0.410 4.370 3.960 -0.000 0.000 0.273 331 G HA3 0.410 4.370 3.960 -0.000 0.000 0.273 331 G C 0.407 175.200 174.900 -0.180 0.000 1.305 331 G CA 0.329 45.056 45.100 -0.622 0.000 1.010 331 G HN 0.440 nan 8.290 nan 0.000 0.509 332 T N -2.089 112.456 114.554 -0.015 0.000 3.337 332 T HA 0.159 4.509 4.350 -0.000 0.000 0.299 332 T C -0.180 174.563 174.700 0.071 0.000 0.998 332 T CA -0.062 62.063 62.100 0.043 0.000 0.948 332 T CB 0.233 69.100 68.868 -0.001 0.000 1.170 332 T HN 0.514 nan 8.240 nan 0.000 0.508 333 D N 2.107 122.580 120.400 0.122 0.000 2.551 333 D HA 0.397 5.037 4.640 -0.000 0.000 0.223 333 D C 1.193 177.517 176.300 0.040 0.000 1.144 333 D CA -0.091 53.956 54.000 0.079 0.000 1.025 333 D CB -0.362 40.490 40.800 0.087 0.000 1.085 333 D HN 0.494 nan 8.370 nan 0.000 0.506 334 G N 2.880 111.693 108.800 0.021 0.000 2.586 334 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.308 334 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.308 334 G C -2.555 172.282 174.900 -0.105 0.000 1.317 334 G CA -0.695 44.388 45.100 -0.028 0.000 0.922 334 G HN 0.500 nan 8.290 nan 0.000 0.551 335 P HA 0.492 nan 4.420 nan 0.000 0.281 335 P C 0.167 177.246 177.300 -0.369 0.000 1.252 335 P CA 0.191 63.083 63.100 -0.347 0.000 0.778 335 P CB 0.778 32.119 31.700 -0.598 0.000 0.895 336 c N 0.782 119.298 118.600 -0.139 0.000 3.241 336 c HA 0.594 5.164 4.570 -0.000 0.000 0.312 336 c C -0.587 173.221 174.090 -0.472 0.000 1.350 336 c CA -1.336 54.879 56.329 -0.191 0.000 1.415 336 c CB 1.080 43.490 42.510 -0.167 0.000 1.770 336 c HN 0.379 nan 8.230 nan 0.000 0.466 337 K N 1.275 121.314 120.400 -0.602 0.000 2.298 337 K HA 0.511 4.831 4.320 -0.000 0.000 0.280 337 K C -0.518 175.863 176.600 -0.365 0.000 1.032 337 K CA -0.238 55.599 56.287 -0.750 0.000 0.958 337 K CB 1.031 33.227 32.500 -0.507 0.000 0.978 337 K HN 0.537 nan 8.250 nan 0.000 0.472 338 V N 5.877 125.596 119.914 -0.325 0.000 2.455 338 V HA 0.099 4.219 4.120 -0.000 0.000 0.273 338 V C -1.679 174.269 176.094 -0.243 0.000 1.045 338 V CA -1.377 60.770 62.300 -0.256 0.000 0.976 338 V CB 0.710 32.353 31.823 -0.300 0.000 0.993 338 V HN 0.741 nan 8.190 nan 0.000 0.475 339 P HA 0.266 nan 4.420 nan 0.000 0.226 339 P C -0.413 176.784 177.300 -0.170 0.000 1.783 339 P CA 0.273 63.290 63.100 -0.139 0.000 0.980 339 P CB 0.279 31.946 31.700 -0.055 0.000 1.967 340 I N 1.063 121.524 120.570 -0.182 0.000 2.441 340 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 340 I C -0.322 175.748 176.117 -0.079 0.000 0.994 340 I CA -0.265 60.948 61.300 -0.144 0.000 1.144 340 I CB 1.836 39.730 38.000 -0.175 0.000 1.314 340 I HN 0.189 nan 8.210 nan 0.000 0.445 341 S N 3.741 119.417 115.700 -0.040 0.000 2.703 341 S HA 0.478 4.948 4.470 -0.000 0.000 0.273 341 S C -1.068 173.536 174.600 0.005 0.000 1.178 341 S CA -0.803 57.383 58.200 -0.023 0.000 0.838 341 S CB 1.485 64.675 63.200 -0.016 0.000 1.178 341 S HN 0.578 nan 8.310 nan 0.000 0.494 342 S N 0.332 116.036 115.700 0.007 0.000 2.605 342 S HA 0.727 5.197 4.470 -0.000 0.000 0.308 342 S C -0.781 173.850 174.600 0.053 0.000 1.113 342 S CA -0.384 57.833 58.200 0.029 0.000 1.049 342 S CB 0.426 63.615 63.200 -0.018 0.000 1.001 342 S HN 1.596 nan 8.310 nan 0.000 0.480 343 V N 2.890 122.865 119.914 0.102 0.000 2.864 343 V HA 0.905 5.025 4.120 -0.000 0.000 0.314 343 V C 1.039 177.234 176.094 0.169 0.000 1.073 343 V CA -0.338 62.029 62.300 0.112 0.000 0.956 343 V CB 0.958 32.844 31.823 0.104 0.000 1.023 343 V HN 0.887 nan 8.190 nan 0.000 0.435 344 A N 2.618 125.524 122.820 0.143 0.000 1.930 344 A HA 0.331 4.651 4.320 -0.000 0.000 0.215 344 A C 1.100 178.834 177.584 0.250 0.000 1.176 344 A CA 1.292 53.429 52.037 0.167 0.000 0.632 344 A CB -0.353 18.716 19.000 0.115 0.000 0.819 344 A HN 1.105 nan 8.150 nan 0.000 0.445 345 S N -1.920 113.904 115.700 0.208 0.000 2.546 345 S HA 0.523 4.993 4.470 -0.000 0.000 0.274 345 S C 0.540 175.159 174.600 0.031 0.000 1.121 345 S CA -0.673 57.642 58.200 0.193 0.000 0.887 345 S CB 1.541 64.811 63.200 0.117 0.000 1.094 345 S HN 0.195 nan 8.310 nan 0.000 0.474 346 L N 1.462 122.565 121.223 -0.199 0.000 2.034 346 L HA -0.213 4.127 4.340 -0.000 0.000 0.217 346 L C 2.150 178.956 176.870 -0.107 0.000 1.077 346 L CA 1.401 56.072 54.840 -0.283 0.000 0.769 346 L CB -0.378 41.401 42.059 -0.467 0.000 0.890 346 L HN 0.656 nan 8.230 nan 0.000 0.435 347 N N -0.327 118.333 118.700 -0.066 0.000 2.521 347 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 347 N C -0.247 175.258 175.510 -0.009 0.000 1.146 347 N CA 0.192 53.222 53.050 -0.033 0.000 0.893 347 N CB -0.407 38.065 38.487 -0.024 0.000 0.975 347 N HN 0.181 nan 8.380 nan 0.000 0.451 348 D N 0.038 120.440 120.400 0.003 0.000 2.458 348 D HA -0.012 4.628 4.640 -0.000 0.000 0.243 348 D C 1.272 177.582 176.300 0.016 0.000 1.146 348 D CA 0.126 54.138 54.000 0.020 0.000 0.877 348 D CB 0.886 41.710 40.800 0.040 0.000 1.176 348 D HN 0.142 nan 8.370 nan 0.000 0.461 349 L N 1.438 122.670 121.223 0.015 0.000 2.446 349 L HA 0.033 4.373 4.340 -0.000 0.000 0.219 349 L C 1.291 178.168 176.870 0.012 0.000 1.116 349 L CA 0.538 55.385 54.840 0.012 0.000 0.844 349 L CB -0.024 42.041 42.059 0.009 0.000 0.970 349 L HN 0.419 nan 8.230 nan 0.000 0.457 350 T N -2.450 112.113 114.554 0.016 0.000 2.908 350 T HA 0.603 4.953 4.350 -0.000 0.000 0.290 350 T C -2.604 172.108 174.700 0.020 0.000 1.034 350 T CA -1.755 60.354 62.100 0.015 0.000 1.010 350 T CB 2.558 71.434 68.868 0.014 0.000 1.068 350 T HN -0.207 nan 8.240 nan 0.000 0.481 351 P HA 0.483 nan 4.420 nan 0.000 0.284 351 P C 0.436 177.747 177.300 0.019 0.000 1.292 351 P CA -0.612 62.499 63.100 0.018 0.000 0.800 351 P CB 1.289 32.992 31.700 0.006 0.000 1.188 352 V N -4.243 115.682 119.914 0.018 0.000 3.431 352 V HA 0.370 4.490 4.120 -0.000 0.000 0.255 352 V C 1.229 177.322 176.094 -0.002 0.000 1.403 352 V CA 0.856 63.167 62.300 0.017 0.000 1.101 352 V CB -0.462 31.383 31.823 0.036 0.000 0.891 352 V HN 0.645 nan 8.190 nan 0.000 0.446 353 G N 1.821 110.608 108.800 -0.022 0.000 3.137 353 G HA2 0.601 4.561 3.960 -0.000 0.000 0.163 353 G HA3 0.601 4.561 3.960 -0.000 0.000 0.163 353 G C -0.134 174.736 174.900 -0.049 0.000 1.602 353 G CA -0.297 44.772 45.100 -0.052 0.000 1.067 353 G HN 0.699 nan 8.290 nan 0.000 0.568 354 R N -1.645 118.813 120.500 -0.069 0.000 2.740 354 R HA 0.617 4.957 4.340 -0.000 0.000 0.273 354 R C -1.558 174.700 176.300 -0.069 0.000 0.998 354 R CA -0.956 55.109 56.100 -0.057 0.000 0.900 354 R CB 1.143 31.412 30.300 -0.051 0.000 1.223 354 R HN 0.264 nan 8.270 nan 0.000 0.466 355 L N 1.981 123.172 121.223 -0.054 0.000 2.426 355 L HA 0.116 4.455 4.340 -0.000 0.000 0.271 355 L C 0.930 177.772 176.870 -0.046 0.000 1.169 355 L CA 0.081 54.890 54.840 -0.052 0.000 0.836 355 L CB 1.580 43.617 42.059 -0.037 0.000 1.112 355 L HN 0.764 nan 8.230 nan 0.000 0.465 356 V N 0.616 120.504 119.914 -0.043 0.000 2.492 356 V HA -0.040 4.080 4.120 -0.000 0.000 0.241 356 V C 1.088 177.138 176.094 -0.073 0.000 1.041 356 V CA 0.832 63.104 62.300 -0.046 0.000 1.057 356 V CB -0.263 31.559 31.823 -0.002 0.000 0.711 356 V HN 0.870 nan 8.190 nan 0.000 0.468 357 T N 2.784 117.344 114.554 0.011 0.000 4.282 357 T HA 0.133 4.483 4.350 -0.000 0.000 0.231 357 T C 0.153 174.882 174.700 0.049 0.000 1.004 357 T CA 0.195 62.348 62.100 0.089 0.000 1.146 357 T CB -0.665 68.284 68.868 0.135 0.000 1.285 357 T HN 0.066 nan 8.240 nan 0.000 0.971 358 V N 3.677 123.604 119.914 0.020 0.000 2.872 358 V HA 0.024 4.144 4.120 -0.000 0.000 0.307 358 V C 1.247 177.382 176.094 0.067 0.000 1.072 358 V CA -0.130 62.184 62.300 0.024 0.000 1.148 358 V CB 0.145 31.974 31.823 0.010 0.000 0.954 358 V HN 0.993 nan 8.190 nan 0.000 0.490 359 N N 2.433 121.166 118.700 0.055 0.000 2.696 359 N HA -0.122 4.618 4.740 -0.000 0.000 0.256 359 N C -2.557 173.029 175.510 0.127 0.000 1.031 359 N CA 0.259 53.361 53.050 0.086 0.000 0.730 359 N CB -0.720 37.863 38.487 0.161 0.000 0.894 359 N HN 0.459 nan 8.380 nan 0.000 0.544 360 P HA 0.365 nan 4.420 nan 0.000 0.272 360 P C -0.647 176.655 177.300 0.003 0.000 1.230 360 P CA 0.083 63.224 63.100 0.068 0.000 0.788 360 P CB 0.378 32.069 31.700 -0.015 0.000 0.949 361 F N -0.333 119.632 119.950 0.024 0.000 2.591 361 F HA 0.293 4.820 4.527 0.000 0.000 0.309 361 F C -0.649 175.145 175.800 -0.010 0.000 1.098 361 F CA -0.911 57.091 58.000 0.003 0.000 0.937 361 F CB 1.822 40.837 39.000 0.024 0.000 1.250 361 F HN -0.097 nan 8.300 nan 0.000 0.447 362 V N 3.180 123.200 119.914 0.176 0.000 2.385 362 V HA 0.138 4.258 4.120 -0.000 0.000 0.269 362 V C 0.516 176.700 176.094 0.151 0.000 1.043 362 V CA 0.226 62.579 62.300 0.088 0.000 0.906 362 V CB 1.122 32.844 31.823 -0.169 0.000 0.995 362 V HN 0.863 nan 8.190 nan 0.000 0.467 363 S N 3.690 119.447 115.700 0.095 0.000 2.556 363 S HA 0.195 4.665 4.470 -0.000 0.000 0.216 363 S C 0.293 174.869 174.600 -0.041 0.000 0.970 363 S CA 0.214 58.413 58.200 -0.002 0.000 0.912 363 S CB 0.263 63.456 63.200 -0.012 0.000 0.790 363 S HN 0.791 nan 8.310 nan 0.000 0.504 364 V N -3.109 116.797 119.914 -0.013 0.000 3.126 364 V HA 0.956 5.076 4.120 -0.000 0.000 0.314 364 V C 0.615 176.704 176.094 -0.008 0.000 1.138 364 V CA -0.493 61.800 62.300 -0.011 0.000 1.034 364 V CB 1.163 32.995 31.823 0.014 0.000 1.075 364 V HN 0.086 nan 8.190 nan 0.000 0.442 365 A N 0.418 123.239 122.820 0.001 0.000 2.348 365 A HA 0.416 4.736 4.320 -0.000 0.000 0.224 365 A C 1.090 178.690 177.584 0.028 0.000 1.227 365 A CA 0.656 52.701 52.037 0.013 0.000 0.885 365 A CB -0.755 18.250 19.000 0.009 0.000 0.933 365 A HN 1.263 nan 8.150 nan 0.000 0.506 366 T N -1.508 113.063 114.554 0.028 0.000 2.849 366 T HA 0.624 4.974 4.350 -0.000 0.000 0.284 366 T C 0.406 175.125 174.700 0.032 0.000 1.004 366 T CA -0.145 61.969 62.100 0.024 0.000 1.021 366 T CB 1.317 70.196 68.868 0.019 0.000 1.013 366 T HN 0.598 nan 8.240 nan 0.000 0.527 367 A N 1.472 124.294 122.820 0.004 0.000 2.351 367 A HA 0.502 4.822 4.320 -0.000 0.000 0.257 367 A C 0.946 178.526 177.584 -0.007 0.000 1.087 367 A CA -0.649 51.373 52.037 -0.025 0.000 0.798 367 A CB -0.490 18.477 19.000 -0.055 0.000 1.033 367 A HN 0.972 nan 8.150 nan 0.000 0.488 368 N N -1.740 116.945 118.700 -0.025 0.000 2.818 368 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 368 N C 0.209 175.751 175.510 0.053 0.000 1.108 368 N CA 0.948 53.998 53.050 0.001 0.000 0.745 368 N CB -1.811 36.673 38.487 -0.005 0.000 1.104 368 N HN 1.238 nan 8.380 nan 0.000 0.557 369 A N 0.536 123.411 122.820 0.091 0.000 2.483 369 A HA 0.285 4.605 4.320 -0.000 0.000 0.238 369 A C 0.713 178.378 177.584 0.136 0.000 1.070 369 A CA 0.504 52.607 52.037 0.110 0.000 0.770 369 A CB 0.579 19.652 19.000 0.123 0.000 1.008 369 A HN 0.222 nan 8.150 nan 0.000 0.497 370 K N 0.129 120.603 120.400 0.123 0.000 2.156 370 K HA 0.607 4.927 4.320 -0.000 0.000 0.254 370 K C -1.099 175.589 176.600 0.147 0.000 0.950 370 K CA -0.589 55.780 56.287 0.136 0.000 0.849 370 K CB 2.092 34.657 32.500 0.108 0.000 1.100 370 K HN 0.585 nan 8.250 nan 0.000 0.434 371 V N 3.986 123.995 119.914 0.157 0.000 2.760 371 V HA 0.459 4.579 4.120 -0.000 0.000 0.309 371 V C -1.323 174.840 176.094 0.115 0.000 1.077 371 V CA -0.964 61.421 62.300 0.142 0.000 0.910 371 V CB 1.688 33.598 31.823 0.146 0.000 1.008 371 V HN 0.758 nan 8.190 nan 0.000 0.424 372 L N 6.797 128.090 121.223 0.118 0.000 2.357 372 L HA 0.694 5.034 4.340 -0.000 0.000 0.273 372 L C -1.002 175.915 176.870 0.078 0.000 1.080 372 L CA -0.389 54.502 54.840 0.084 0.000 0.803 372 L CB 1.093 43.204 42.059 0.086 0.000 1.174 372 L HN 0.669 nan 8.230 nan 0.000 0.443 373 I N 3.899 124.488 120.570 0.031 0.000 2.619 373 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 373 I C -0.784 175.319 176.117 -0.023 0.000 1.100 373 I CA -0.403 60.907 61.300 0.017 0.000 1.043 373 I CB 1.939 39.930 38.000 -0.014 0.000 1.239 373 I HN 0.695 nan 8.210 nan 0.000 0.420 374 E N 6.879 127.077 120.200 -0.003 0.000 2.176 374 E HA 0.659 5.009 4.350 -0.000 0.000 0.267 374 E C -1.837 174.728 176.600 -0.059 0.000 0.893 374 E CA -0.612 55.762 56.400 -0.043 0.000 0.761 374 E CB 1.798 31.501 29.700 0.005 0.000 1.133 374 E HN 0.507 nan 8.360 nan 0.000 0.409 375 L N 1.053 122.200 121.223 -0.128 0.000 2.327 375 L HA 0.616 4.956 4.340 -0.000 0.000 0.258 375 L C -0.571 176.181 176.870 -0.197 0.000 1.024 375 L CA -0.915 53.842 54.840 -0.139 0.000 0.825 375 L CB 1.624 43.600 42.059 -0.138 0.000 1.386 375 L HN 0.524 nan 8.230 nan 0.000 0.417 376 E N 2.572 122.661 120.200 -0.185 0.000 2.063 376 E HA 0.423 4.773 4.350 -0.000 0.000 0.265 376 E C -2.546 173.921 176.600 -0.221 0.000 0.919 376 E CA -1.964 54.295 56.400 -0.235 0.000 0.756 376 E CB 1.334 30.890 29.700 -0.241 0.000 1.120 376 E HN 0.580 nan 8.360 nan 0.000 0.414 377 P HA 0.311 nan 4.420 nan 0.000 0.278 377 P C -2.677 174.509 177.300 -0.190 0.000 1.258 377 P CA -1.608 61.375 63.100 -0.194 0.000 0.811 377 P CB 1.000 32.566 31.700 -0.224 0.000 1.063 378 P HA 0.263 nan 4.420 nan 0.000 0.279 378 P C -0.348 176.873 177.300 -0.131 0.000 1.276 378 P CA -0.424 62.621 63.100 -0.093 0.000 0.801 378 P CB 0.456 32.163 31.700 0.012 0.000 1.127 379 F N -0.302 119.629 119.950 -0.031 0.000 2.459 379 F HA 0.423 4.950 4.527 -0.000 0.000 0.346 379 F C 1.763 177.535 175.800 -0.046 0.000 1.128 379 F CA 2.037 60.001 58.000 -0.061 0.000 1.268 379 F CB -0.255 38.712 39.000 -0.056 0.000 1.161 379 F HN 0.756 nan 8.300 nan 0.000 0.583 380 G N 2.477 111.337 108.800 0.100 0.000 2.568 380 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.222 380 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.222 380 G C -1.335 173.667 174.900 0.170 0.000 1.321 380 G CA -0.803 44.389 45.100 0.154 0.000 0.893 380 G HN 0.569 nan 8.290 nan 0.000 0.569 381 D N 1.225 121.769 120.400 0.239 0.000 2.304 381 D HA 0.558 5.198 4.640 -0.000 0.000 0.250 381 D C 0.728 177.070 176.300 0.070 0.000 1.107 381 D CA 1.090 55.182 54.000 0.154 0.000 0.885 381 D CB 1.369 42.319 40.800 0.250 0.000 1.192 381 D HN 1.157 nan 8.370 nan 0.000 0.436 382 S N 0.798 116.466 115.700 -0.055 0.000 2.588 382 S HA 0.530 5.000 4.470 -0.000 0.000 0.269 382 S C -1.499 173.057 174.600 -0.073 0.000 1.157 382 S CA -0.963 57.256 58.200 0.031 0.000 0.824 382 S CB 0.860 64.102 63.200 0.071 0.000 1.126 382 S HN 0.334 nan 8.310 nan 0.000 0.464 383 Y N 0.392 120.782 120.300 0.151 0.000 2.377 383 Y HA 0.578 5.128 4.550 0.000 0.000 0.339 383 Y C 0.148 176.119 175.900 0.118 0.000 1.011 383 Y CA -0.954 57.246 58.100 0.167 0.000 1.093 383 Y CB 1.303 39.863 38.460 0.167 0.000 1.201 383 Y HN 0.580 nan 8.280 nan 0.000 0.455 384 I N 4.912 125.637 120.570 0.258 0.000 2.396 384 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 384 I C -0.521 175.764 176.117 0.279 0.000 1.056 384 I CA -0.452 60.960 61.300 0.186 0.000 1.365 384 I CB 0.289 38.358 38.000 0.114 0.000 1.407 384 I HN 0.345 nan 8.210 nan 0.000 0.509 385 V N 5.063 125.092 119.914 0.191 0.000 2.656 385 V HA 0.653 4.773 4.120 -0.000 0.000 0.307 385 V C -0.539 175.595 176.094 0.066 0.000 1.051 385 V CA -0.644 61.755 62.300 0.165 0.000 0.893 385 V CB 1.771 33.659 31.823 0.109 0.000 0.999 385 V HN 0.339 nan 8.190 nan 0.000 0.426 386 V N 4.272 124.200 119.914 0.023 0.000 2.444 386 V HA 0.992 5.112 4.120 -0.000 0.000 0.294 386 V C 0.711 176.775 176.094 -0.050 0.000 1.022 386 V CA 0.620 62.847 62.300 -0.121 0.000 0.850 386 V CB 0.646 32.286 31.823 -0.304 0.000 0.992 386 V HN 1.879 nan 8.190 nan 0.000 0.426 387 G N 4.031 112.816 108.800 -0.024 0.000 2.541 387 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.686 387 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.686 387 G C -1.112 173.813 174.900 0.042 0.000 1.286 387 G CA -0.886 44.250 45.100 0.060 0.000 0.894 387 G HN 0.693 nan 8.290 nan 0.000 0.575 388 R N 0.726 121.258 120.500 0.054 0.000 2.437 388 R HA 0.579 4.919 4.340 -0.000 0.000 0.310 388 R C 1.395 177.714 176.300 0.032 0.000 0.955 388 R CA 1.045 57.166 56.100 0.035 0.000 0.851 388 R CB 0.773 31.093 30.300 0.034 0.000 1.161 388 R HN 2.483 nan 8.270 nan 0.000 0.446 389 G N 4.031 112.843 108.800 0.021 0.000 2.672 389 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.332 389 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.332 389 G C 0.889 175.800 174.900 0.018 0.000 1.213 389 G CA 0.592 45.701 45.100 0.016 0.000 0.980 389 G HN 0.668 nan 8.290 nan 0.000 0.548 390 E N 0.437 120.647 120.200 0.017 0.000 2.097 390 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 390 E C 2.649 179.261 176.600 0.020 0.000 1.000 390 E CA 2.000 58.409 56.400 0.015 0.000 0.804 390 E CB -0.201 29.505 29.700 0.011 0.000 0.740 390 E HN 0.672 nan 8.360 nan 0.000 0.454 391 Q N 0.246 120.063 119.800 0.028 0.000 2.320 391 Q HA 0.065 4.405 4.340 -0.000 0.000 0.201 391 Q C 0.425 176.456 176.000 0.052 0.000 0.910 391 Q CA -0.011 55.814 55.803 0.037 0.000 0.946 391 Q CB 0.248 29.013 28.738 0.046 0.000 1.062 391 Q HN 0.188 nan 8.270 nan 0.000 0.503 392 Q N 1.410 121.237 119.800 0.045 0.000 2.361 392 Q HA 0.212 4.552 4.340 -0.000 0.000 0.276 392 Q C -0.394 175.641 176.000 0.058 0.000 1.022 392 Q CA -0.012 55.821 55.803 0.049 0.000 0.898 392 Q CB 0.514 29.273 28.738 0.036 0.000 1.246 392 Q HN 0.426 nan 8.270 nan 0.000 0.410 393 I N 0.552 121.161 120.570 0.066 0.000 3.108 393 I HA 0.689 4.859 4.170 -0.000 0.000 0.312 393 I C -1.209 175.059 176.117 0.252 0.000 1.095 393 I CA -1.146 60.229 61.300 0.126 0.000 1.000 393 I CB 2.382 40.399 38.000 0.029 0.000 1.229 393 I HN 0.823 nan 8.210 nan 0.000 0.454 394 N N 0.872 119.844 118.700 0.453 0.000 2.823 394 N HA 0.411 5.151 4.740 -0.000 0.000 0.251 394 N C -1.902 173.911 175.510 0.505 0.000 1.392 394 N CA -0.561 52.796 53.050 0.511 0.000 0.864 394 N CB 2.139 40.811 38.487 0.308 0.000 1.481 394 N HN 0.891 nan 8.380 nan 0.000 0.508 395 H N -0.338 118.885 119.070 0.255 0.000 3.029 395 H HA 0.237 4.793 4.556 0.000 0.000 0.358 395 H C -1.317 174.105 175.328 0.156 0.000 1.129 395 H CA -0.204 55.876 56.048 0.053 0.000 1.230 395 H CB 1.680 31.175 29.762 -0.445 0.000 1.827 395 H HN 0.692 nan 8.280 nan 0.000 0.530 396 H N 4.333 123.441 119.070 0.063 0.000 2.505 396 H HA 0.127 4.683 4.556 0.000 0.000 0.351 396 H C -0.928 174.549 175.328 0.249 0.000 1.151 396 H CA -0.201 55.803 56.048 -0.073 0.000 1.339 396 H CB 1.228 30.821 29.762 -0.282 0.000 1.483 396 H HN 0.546 nan 8.280 nan 0.000 0.558 397 W N 4.996 125.772 121.300 -0.873 0.000 3.129 397 W HA 0.168 4.827 4.660 -0.000 0.000 0.333 397 W C -1.665 174.479 176.519 -0.625 0.000 1.141 397 W CA -0.566 56.451 57.345 -0.545 0.000 1.224 397 W CB 1.627 30.919 29.460 -0.281 0.000 1.393 397 W HN 0.729 nan 8.180 nan 0.000 0.499 398 H N 4.076 122.587 119.070 -0.932 0.000 2.469 398 H HA 0.405 4.961 4.556 0.000 0.000 0.342 398 H C -1.254 173.755 175.328 -0.532 0.000 1.115 398 H CA -0.158 55.572 56.048 -0.530 0.000 1.204 398 H CB 1.858 31.422 29.762 -0.330 0.000 1.492 398 H HN 0.294 nan 8.280 nan 0.000 0.499 399 K N 3.919 123.867 120.400 -0.752 0.000 2.450 399 K HA 0.341 4.661 4.320 -0.000 0.000 0.257 399 K C -0.774 175.526 176.600 -0.500 0.000 0.953 399 K CA -0.681 55.309 56.287 -0.495 0.000 0.844 399 K CB 0.832 33.178 32.500 -0.258 0.000 1.103 399 K HN 0.805 nan 8.250 nan 0.000 0.429 400 S N 2.008 117.522 115.700 -0.311 0.000 2.617 400 S HA 0.797 5.267 4.470 -0.000 0.000 0.269 400 S C 0.301 175.007 174.600 0.178 0.000 1.292 400 S CA 0.088 58.247 58.200 -0.068 0.000 1.010 400 S CB 1.310 64.517 63.200 0.011 0.000 0.944 400 S HN 0.977 nan 8.310 nan 0.000 0.536 401 G N -0.104 108.756 108.800 0.099 0.000 2.640 401 G HA2 0.109 4.069 3.960 -0.000 0.000 0.686 401 G HA3 0.109 4.069 3.960 -0.000 0.000 0.686 401 G C -0.020 174.664 174.900 -0.360 0.000 1.229 401 G CA -0.053 45.031 45.100 -0.028 0.000 0.796 401 G HN 1.108 nan 8.290 nan 0.000 0.654 402 S N 0.003 115.460 115.700 -0.405 0.000 2.440 402 S HA 0.460 4.930 4.470 -0.000 0.000 0.194 402 S C 1.913 176.142 174.600 -0.618 0.000 0.952 402 S CA 1.549 59.501 58.200 -0.413 0.000 0.898 402 S CB -0.279 62.799 63.200 -0.204 0.000 0.875 402 S HN 1.614 nan 8.310 nan 0.000 0.581 403 S N 0.000 115.450 115.700 -0.416 0.000 2.498 403 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 403 S CA 0.000 58.016 58.200 -0.307 0.000 1.107 403 S CB 0.000 63.101 63.200 -0.165 0.000 0.593 403 S HN 0.000 nan 8.310 nan 0.000 0.517