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 3hye_1_N DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.732 174.700 0.053 0.000 1.109 1 T CA 0.000 62.127 62.100 0.046 0.000 1.349 1 T CB 0.000 68.891 68.868 0.039 0.000 0.612 2 S N 2.385 118.110 115.700 0.043 0.000 2.736 2 S HA 0.771 5.241 4.470 -0.000 0.000 0.285 2 S C -0.612 174.001 174.600 0.023 0.000 1.163 2 S CA -0.814 57.410 58.200 0.039 0.000 1.025 2 S CB 0.487 63.715 63.200 0.046 0.000 1.030 2 S HN 0.752 nan 8.310 nan 0.000 0.486 3 I N 0.773 121.354 120.570 0.018 0.000 2.769 3 I HA 0.848 5.018 4.170 -0.000 0.000 0.298 3 I C -0.942 175.180 176.117 0.009 0.000 1.128 3 I CA -1.270 60.040 61.300 0.017 0.000 1.031 3 I CB 2.214 40.229 38.000 0.025 0.000 1.235 3 I HN 0.726 nan 8.210 nan 0.000 0.423 4 M N 3.414 123.025 119.600 0.018 0.000 2.603 4 M HA 0.920 5.400 4.480 -0.000 0.000 0.275 4 M C -1.989 174.350 176.300 0.064 0.000 1.226 4 M CA -0.653 54.668 55.300 0.034 0.000 0.870 4 M CB 2.334 34.953 32.600 0.031 0.000 1.716 4 M HN 0.820 nan 8.290 nan 0.000 0.482 5 A N 1.686 124.562 122.820 0.093 0.000 2.374 5 A HA 0.843 5.163 4.320 -0.000 0.000 0.305 5 A C -1.364 176.332 177.584 0.188 0.000 1.053 5 A CA -0.740 51.368 52.037 0.119 0.000 0.726 5 A CB 1.888 20.943 19.000 0.092 0.000 1.229 5 A HN 0.775 nan 8.150 nan 0.000 0.431 6 V N 2.039 122.096 119.914 0.239 0.000 2.577 6 V HA 0.601 4.721 4.120 -0.000 0.000 0.303 6 V C 0.432 176.751 176.094 0.375 0.000 1.042 6 V CA -0.316 62.185 62.300 0.336 0.000 0.872 6 V CB 1.703 33.779 31.823 0.422 0.000 0.998 6 V HN 1.090 nan 8.190 nan 0.000 0.423 7 T N 2.324 117.093 114.554 0.358 0.000 2.909 7 T HA 0.810 5.160 4.350 -0.000 0.000 0.289 7 T C -0.568 174.399 174.700 0.446 0.000 1.005 7 T CA -0.275 62.022 62.100 0.328 0.000 1.084 7 T CB 1.166 70.151 68.868 0.194 0.000 0.975 7 T HN 0.792 nan 8.240 nan 0.000 0.509 8 F N -1.087 118.940 119.950 0.127 0.000 2.869 8 F HA 0.604 5.131 4.527 -0.000 0.000 0.325 8 F C -0.105 175.728 175.800 0.055 0.000 1.184 8 F CA -1.917 56.125 58.000 0.071 0.000 0.951 8 F CB 1.331 40.358 39.000 0.045 0.000 1.421 8 F HN 0.644 nan 8.300 nan 0.000 0.501 9 K N 2.380 122.828 120.400 0.080 0.000 2.264 9 K HA -0.133 4.187 4.320 -0.000 0.000 0.262 9 K C 0.808 177.245 176.600 -0.272 0.000 1.247 9 K CA 0.084 56.341 56.287 -0.050 0.000 1.248 9 K CB 0.206 32.759 32.500 0.087 0.000 0.825 9 K HN 0.661 nan 8.250 nan 0.000 0.468 10 K N 3.485 123.813 120.400 -0.120 0.000 3.060 10 K HA -0.154 4.166 4.320 -0.000 0.000 0.226 10 K C 0.226 176.773 176.600 -0.089 0.000 0.756 10 K CA 1.040 57.284 56.287 -0.073 0.000 0.933 10 K CB -0.712 31.761 32.500 -0.046 0.000 0.792 10 K HN 0.784 nan 8.250 nan 0.000 0.441 11 G N -1.257 106.942 108.800 -1.003 0.000 3.244 11 G HA2 0.420 4.380 3.960 -0.000 0.000 0.197 11 G HA3 0.420 4.380 3.960 -0.000 0.000 0.197 11 G C -0.912 173.808 174.900 -0.300 0.000 1.531 11 G CA 0.008 44.873 45.100 -0.392 0.000 0.747 11 G HN 0.162 nan 8.290 nan 0.000 0.763 12 V N 0.204 120.155 119.914 0.062 0.000 3.077 12 V HA 0.593 4.713 4.120 -0.000 0.000 0.299 12 V C -1.650 174.665 176.094 0.368 0.000 1.276 12 V CA -0.813 61.682 62.300 0.325 0.000 0.993 12 V CB 2.051 34.002 31.823 0.212 0.000 1.076 12 V HN 0.513 nan 8.190 nan 0.000 0.434 13 I N 5.640 126.403 120.570 0.321 0.000 2.509 13 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 13 I C -1.246 174.930 176.117 0.099 0.000 1.020 13 I CA -0.802 60.587 61.300 0.148 0.000 1.088 13 I CB 1.901 39.938 38.000 0.061 0.000 1.267 13 I HN 0.363 nan 8.210 nan 0.000 0.430 14 L N 4.174 125.416 121.223 0.032 0.000 2.334 14 L HA 0.844 5.184 4.340 -0.000 0.000 0.276 14 L C 0.383 177.261 176.870 0.014 0.000 1.014 14 L CA -0.001 54.863 54.840 0.039 0.000 0.815 14 L CB 1.850 43.935 42.059 0.043 0.000 1.268 14 L HN 0.743 nan 8.230 nan 0.000 0.428 15 G N 0.686 109.501 108.800 0.025 0.000 2.660 15 G HA2 0.904 4.864 3.960 -0.000 0.000 0.294 15 G HA3 0.904 4.864 3.960 -0.000 0.000 0.294 15 G C -1.919 172.990 174.900 0.015 0.000 1.369 15 G CA -0.189 44.915 45.100 0.007 0.000 0.912 15 G HN 0.853 nan 8.290 nan 0.000 0.479 16 A N 0.776 123.602 122.820 0.009 0.000 2.597 16 A HA 0.678 4.998 4.320 -0.000 0.000 0.292 16 A C -1.293 176.294 177.584 0.005 0.000 1.057 16 A CA -0.626 51.420 52.037 0.015 0.000 0.674 16 A CB 1.396 20.418 19.000 0.036 0.000 1.278 16 A HN 0.967 nan 8.150 nan 0.000 0.416 17 D N 0.597 121.001 120.400 0.006 0.000 2.255 17 D HA 0.619 5.259 4.640 -0.000 0.000 0.249 17 D C 0.827 177.129 176.300 0.003 0.000 1.078 17 D CA 0.284 54.282 54.000 -0.004 0.000 0.896 17 D CB 1.601 42.400 40.800 -0.002 0.000 1.194 17 D HN 0.888 nan 8.370 nan 0.000 0.429 18 L N -0.143 121.002 121.223 -0.131 0.000 2.047 18 L HA -0.149 4.191 4.340 -0.000 0.000 0.499 18 L C 0.421 177.267 176.870 -0.040 0.000 0.951 18 L CA 0.464 55.221 54.840 -0.139 0.000 3.296 18 L CB -1.038 40.767 42.059 -0.424 0.000 0.773 18 L HN 0.855 nan 8.230 nan 0.000 0.799 19 R N 0.518 121.011 120.500 -0.012 0.000 8.029 19 R HA 0.178 4.518 4.340 -0.000 0.000 0.243 19 R C -1.363 174.928 176.300 -0.015 0.000 0.840 19 R CA 0.591 56.676 56.100 -0.025 0.000 1.956 19 R CB -0.229 30.053 30.300 -0.030 0.000 1.141 19 R HN 0.409 nan 8.270 nan 0.000 0.963 20 T N 1.032 115.569 114.554 -0.029 0.000 2.812 20 T HA 0.672 5.022 4.350 -0.000 0.000 0.282 20 T C -0.172 174.508 174.700 -0.033 0.000 0.990 20 T CA -0.003 62.089 62.100 -0.013 0.000 0.960 20 T CB 1.764 70.632 68.868 -0.000 0.000 0.948 20 T HN 0.677 nan 8.240 nan 0.000 0.438 21 T N -0.568 113.981 114.554 -0.009 0.000 2.908 21 T HA 0.737 5.087 4.350 -0.000 0.000 0.290 21 T C -0.122 174.602 174.700 0.039 0.000 1.034 21 T CA -0.868 61.228 62.100 -0.005 0.000 1.010 21 T CB 1.642 70.511 68.868 0.003 0.000 1.068 21 T HN 0.874 nan 8.240 nan 0.000 0.481 22 T N -0.494 114.107 114.554 0.078 0.000 3.150 22 T HA 0.671 5.021 4.350 -0.000 0.000 0.383 22 T C 0.959 175.725 174.700 0.109 0.000 1.313 22 T CA -0.086 62.073 62.100 0.098 0.000 1.235 22 T CB 0.120 69.066 68.868 0.131 0.000 1.088 22 T HN 1.796 nan 8.240 nan 0.000 0.556 23 G N 2.726 111.572 108.800 0.077 0.000 2.527 23 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.262 23 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.262 23 G C 1.003 175.948 174.900 0.076 0.000 1.153 23 G CA 0.002 45.146 45.100 0.073 0.000 0.954 23 G HN 1.495 nan 8.290 nan 0.000 0.552 24 A N -1.037 121.838 122.820 0.091 0.000 2.178 24 A HA 0.541 4.861 4.320 -0.000 0.000 0.211 24 A C 0.913 178.567 177.584 0.115 0.000 1.157 24 A CA 1.488 53.575 52.037 0.084 0.000 0.780 24 A CB -0.092 18.953 19.000 0.075 0.000 0.828 24 A HN 1.520 nan 8.150 nan 0.000 0.476 25 Y N 0.478 120.785 120.300 0.012 0.000 2.319 25 Y HA 0.481 5.031 4.550 -0.000 0.000 0.328 25 Y C -0.103 175.803 175.900 0.011 0.000 1.133 25 Y CA -1.194 56.912 58.100 0.010 0.000 1.265 25 Y CB 0.367 38.832 38.460 0.009 0.000 1.218 25 Y HN 0.128 nan 8.280 nan 0.000 0.508 26 I N 7.452 127.591 120.570 -0.718 0.000 2.281 26 I HA 0.184 4.354 4.170 -0.000 0.000 0.293 26 I C 1.021 176.619 176.117 -0.866 0.000 1.085 26 I CA 0.013 60.979 61.300 -0.556 0.000 1.257 26 I CB 0.858 38.647 38.000 -0.351 0.000 1.430 26 I HN 0.903 nan 8.210 nan 0.000 0.489 27 A N 5.400 127.964 122.820 -0.427 0.000 1.969 27 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 27 A C 0.994 178.516 177.584 -0.104 0.000 1.169 27 A CA 1.337 53.281 52.037 -0.154 0.000 0.635 27 A CB -0.124 18.905 19.000 0.048 0.000 0.810 27 A HN 0.683 nan 8.150 nan 0.000 0.445 28 N N -1.308 117.324 118.700 -0.114 0.000 2.425 28 N HA 0.205 4.945 4.740 -0.000 0.000 0.289 28 N C 0.086 175.550 175.510 -0.075 0.000 1.074 28 N CA -0.428 52.584 53.050 -0.065 0.000 0.905 28 N CB 1.294 39.769 38.487 -0.020 0.000 1.586 28 N HN 0.329 nan 8.380 nan 0.000 0.490 29 R N 1.300 121.759 120.500 -0.068 0.000 2.397 29 R HA 0.216 4.556 4.340 -0.000 0.000 0.241 29 R C 0.273 176.552 176.300 -0.035 0.000 0.914 29 R CA 0.245 56.309 56.100 -0.061 0.000 1.071 29 R CB -0.074 30.184 30.300 -0.070 0.000 1.116 29 R HN 0.183 nan 8.270 nan 0.000 0.524 30 V N -1.636 118.266 119.914 -0.021 0.000 2.838 30 V HA 0.317 4.437 4.120 -0.000 0.000 0.363 30 V C -0.217 175.879 176.094 0.005 0.000 1.324 30 V CA -0.715 61.580 62.300 -0.008 0.000 1.220 30 V CB 0.300 32.121 31.823 -0.004 0.000 1.328 30 V HN 0.026 nan 8.190 nan 0.000 0.595 31 T N 1.852 116.409 114.554 0.004 0.000 2.932 31 T HA 0.222 4.572 4.350 -0.000 0.000 0.312 31 T C -0.219 174.500 174.700 0.032 0.000 1.071 31 T CA 0.774 62.885 62.100 0.018 0.000 1.128 31 T CB 1.053 69.930 68.868 0.015 0.000 0.984 31 T HN 0.632 nan 8.240 nan 0.000 0.549 32 D N 1.154 121.582 120.400 0.047 0.000 2.472 32 D HA 0.226 4.866 4.640 -0.000 0.000 0.234 32 D C 0.534 176.883 176.300 0.082 0.000 1.088 32 D CA -0.591 53.451 54.000 0.070 0.000 0.882 32 D CB 0.564 41.415 40.800 0.085 0.000 1.037 32 D HN 0.364 nan 8.370 nan 0.000 0.520 33 K N 2.409 122.857 120.400 0.080 0.000 2.444 33 K HA 0.181 4.501 4.320 -0.000 0.000 0.193 33 K C 0.242 176.915 176.600 0.121 0.000 1.024 33 K CA 0.139 56.476 56.287 0.085 0.000 1.077 33 K CB 0.469 33.006 32.500 0.062 0.000 0.833 33 K HN 0.354 nan 8.250 nan 0.000 0.517 34 L N 1.789 123.113 121.223 0.168 0.000 2.262 34 L HA 0.231 4.571 4.340 -0.000 0.000 0.288 34 L C -0.377 176.711 176.870 0.362 0.000 1.035 34 L CA -0.370 54.637 54.840 0.277 0.000 0.820 34 L CB 1.361 43.580 42.059 0.266 0.000 1.204 34 L HN -0.086 nan 8.230 nan 0.000 0.424 35 T N 2.842 117.568 114.554 0.286 0.000 2.807 35 T HA 0.349 4.699 4.350 -0.000 0.000 0.279 35 T C -0.113 174.475 174.700 -0.187 0.000 0.993 35 T CA -0.615 61.528 62.100 0.072 0.000 0.970 35 T CB 2.016 70.927 68.868 0.072 0.000 0.950 35 T HN 0.406 nan 8.240 nan 0.000 0.441 36 R N 2.551 122.592 120.500 -0.764 0.000 2.265 36 R HA 0.380 4.720 4.340 -0.000 0.000 0.314 36 R C 0.698 176.709 176.300 -0.482 0.000 1.053 36 R CA -0.144 55.201 56.100 -1.258 0.000 0.931 36 R CB 0.604 29.914 30.300 -1.650 0.000 1.024 36 R HN 0.601 nan 8.270 nan 0.000 0.457 37 V N 0.278 120.032 119.914 -0.266 0.000 3.556 37 V HA 0.344 4.464 4.120 -0.000 0.000 0.287 37 V C -0.222 175.902 176.094 0.049 0.000 1.422 37 V CA -0.019 62.254 62.300 -0.045 0.000 1.038 37 V CB -0.307 31.570 31.823 0.090 0.000 0.850 37 V HN 0.843 nan 8.190 nan 0.000 0.437 38 H N -1.020 117.975 119.070 -0.126 0.000 2.969 38 H HA 0.314 4.870 4.556 -0.000 0.000 0.304 38 H C 0.190 175.531 175.328 0.021 0.000 1.400 38 H CA -0.084 55.946 56.048 -0.031 0.000 1.182 38 H CB 1.355 31.134 29.762 0.028 0.000 1.865 38 H HN -0.082 nan 8.280 nan 0.000 0.512 39 D N 1.519 121.713 120.400 -0.343 0.000 2.154 39 D HA -0.174 4.466 4.640 -0.000 0.000 0.190 39 D C 0.232 176.715 176.300 0.305 0.000 1.003 39 D CA 1.699 55.684 54.000 -0.025 0.000 0.849 39 D CB 0.212 40.951 40.800 -0.101 0.000 0.942 39 D HN 0.380 nan 8.370 nan 0.000 0.446 40 K N -0.363 120.254 120.400 0.362 0.000 2.758 40 K HA 0.363 4.683 4.320 -0.000 0.000 0.208 40 K C -0.378 176.502 176.600 0.467 0.000 1.091 40 K CA -0.086 56.463 56.287 0.436 0.000 1.059 40 K CB 1.097 33.817 32.500 0.365 0.000 0.801 40 K HN 0.068 nan 8.250 nan 0.000 0.470 41 I N 0.871 121.749 120.570 0.514 0.000 2.497 41 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 41 I C -1.119 175.263 176.117 0.441 0.000 1.060 41 I CA -0.806 60.746 61.300 0.419 0.000 1.071 41 I CB 0.891 39.053 38.000 0.270 0.000 1.216 41 I HN -0.003 nan 8.210 nan 0.000 0.442 42 W N 5.693 127.087 121.300 0.156 0.000 2.958 42 W HA 0.748 5.408 4.660 -0.000 0.000 0.339 42 W C -0.235 176.347 176.519 0.105 0.000 1.174 42 W CA -0.741 56.687 57.345 0.138 0.000 1.064 42 W CB 1.374 30.901 29.460 0.111 0.000 1.471 42 W HN 0.557 nan 8.180 nan 0.000 0.599 43 C N -0.744 118.748 119.300 0.320 0.000 3.090 43 C HA 0.859 5.319 4.460 -0.000 0.000 0.305 43 C C -0.771 174.295 174.990 0.128 0.000 1.292 43 C CA -1.077 58.008 59.018 0.111 0.000 1.482 43 C CB 0.803 28.496 27.740 -0.078 0.000 1.897 43 C HN 0.629 nan 8.230 nan 0.000 0.469 44 C N 2.165 121.491 119.300 0.044 0.000 2.351 44 C HA 0.744 5.204 4.460 -0.000 0.000 0.326 44 C C 0.301 175.305 174.990 0.023 0.000 1.272 44 C CA -0.315 58.737 59.018 0.057 0.000 1.650 44 C CB 0.207 27.973 27.740 0.043 0.000 2.257 44 C HN 0.945 nan 8.230 nan 0.000 0.505 45 R N 2.063 122.593 120.500 0.049 0.000 2.460 45 R HA 0.700 5.040 4.340 -0.000 0.000 0.303 45 R C -0.304 176.022 176.300 0.042 0.000 0.968 45 R CA 0.027 56.154 56.100 0.046 0.000 0.889 45 R CB 1.812 32.154 30.300 0.071 0.000 1.123 45 R HN 0.902 nan 8.270 nan 0.000 0.455 46 S N 0.566 116.288 115.700 0.038 0.000 2.579 46 S HA 0.870 5.340 4.470 -0.000 0.000 0.272 46 S C 0.176 174.800 174.600 0.040 0.000 1.141 46 S CA -0.067 58.155 58.200 0.037 0.000 0.843 46 S CB 2.377 65.595 63.200 0.031 0.000 1.122 46 S HN 0.933 nan 8.310 nan 0.000 0.468 47 G N 1.483 110.306 108.800 0.039 0.000 2.601 47 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.224 47 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.224 47 G C 0.016 174.940 174.900 0.040 0.000 1.171 47 G CA -0.107 45.016 45.100 0.039 0.000 1.009 47 G HN 2.000 nan 8.290 nan 0.000 0.589 48 S N 1.298 117.023 115.700 0.042 0.000 2.505 48 S HA 0.582 5.052 4.470 -0.000 0.000 0.276 48 S C 1.603 176.230 174.600 0.045 0.000 1.274 48 S CA 0.645 58.870 58.200 0.041 0.000 1.053 48 S CB 1.042 64.266 63.200 0.039 0.000 0.919 48 S HN 2.032 nan 8.310 nan 0.000 0.490 49 A N 5.597 128.442 122.820 0.042 0.000 1.898 49 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 49 A C 2.381 179.991 177.584 0.044 0.000 1.181 49 A CA 1.609 53.672 52.037 0.044 0.000 0.620 49 A CB -1.391 17.632 19.000 0.039 0.000 0.819 49 A HN 1.209 nan 8.150 nan 0.000 0.442 50 A N 0.127 122.971 122.820 0.039 0.000 1.877 50 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 50 A C 1.794 179.402 177.584 0.040 0.000 1.186 50 A CA 1.965 54.023 52.037 0.035 0.000 0.620 50 A CB -0.609 18.408 19.000 0.029 0.000 0.822 50 A HN 0.461 nan 8.150 nan 0.000 0.443 51 D N -0.356 120.070 120.400 0.044 0.000 2.097 51 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 51 D C 2.391 178.733 176.300 0.070 0.000 0.989 51 D CA 2.321 56.352 54.000 0.051 0.000 0.827 51 D CB -0.846 39.984 40.800 0.051 0.000 0.966 51 D HN 0.612 nan 8.370 nan 0.000 0.456 52 T N -1.202 113.399 114.554 0.078 0.000 2.833 52 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 52 T C 1.926 176.692 174.700 0.110 0.000 1.054 52 T CA 1.107 63.273 62.100 0.109 0.000 1.135 52 T CB -0.291 68.635 68.868 0.098 0.000 0.869 52 T HN 0.156 nan 8.240 nan 0.000 0.466 53 Q N 1.020 120.866 119.800 0.077 0.000 2.016 53 Q HA 0.076 4.416 4.340 -0.000 0.000 0.200 53 Q C 2.920 178.951 176.000 0.053 0.000 0.978 53 Q CA 1.473 57.313 55.803 0.063 0.000 0.833 53 Q CB -0.522 28.242 28.738 0.044 0.000 0.895 53 Q HN 0.709 nan 8.270 nan 0.000 0.427 54 A N 1.132 123.978 122.820 0.044 0.000 1.908 54 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 54 A C 2.036 179.640 177.584 0.033 0.000 1.181 54 A CA 1.286 53.341 52.037 0.029 0.000 0.627 54 A CB -0.739 18.276 19.000 0.024 0.000 0.818 54 A HN 0.308 nan 8.150 nan 0.000 0.445 55 I N -0.449 120.157 120.570 0.059 0.000 2.113 55 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 55 I C 3.063 179.177 176.117 -0.004 0.000 1.070 55 I CA 1.335 62.667 61.300 0.054 0.000 1.332 55 I CB -1.032 37.059 38.000 0.152 0.000 1.044 55 I HN 0.391 nan 8.210 nan 0.000 0.402 56 A N 1.039 123.914 122.820 0.092 0.000 1.873 56 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 56 A C 1.941 179.520 177.584 -0.010 0.000 1.193 56 A CA 2.406 54.489 52.037 0.076 0.000 0.629 56 A CB -0.817 18.279 19.000 0.161 0.000 0.826 56 A HN 0.393 nan 8.150 nan 0.000 0.447 57 D N -0.045 120.364 120.400 0.014 0.000 2.133 57 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 57 D C 1.812 178.129 176.300 0.029 0.000 0.997 57 D CA 1.367 55.374 54.000 0.012 0.000 0.840 57 D CB -0.383 40.421 40.800 0.006 0.000 0.947 57 D HN 0.550 nan 8.370 nan 0.000 0.452 58 I N 0.234 120.817 120.570 0.022 0.000 2.315 58 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 58 I C 2.295 178.490 176.117 0.130 0.000 1.117 58 I CA 0.442 61.799 61.300 0.095 0.000 1.404 58 I CB -0.069 37.981 38.000 0.084 0.000 1.071 58 I HN -0.091 nan 8.210 nan 0.000 0.419 59 V N 0.656 120.517 119.914 -0.088 0.000 2.295 59 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 59 V C 2.496 178.547 176.094 -0.071 0.000 1.049 59 V CA 2.094 64.258 62.300 -0.227 0.000 1.024 59 V CB -0.752 30.595 31.823 -0.793 0.000 0.648 59 V HN 0.510 nan 8.190 nan 0.000 0.447 60 Q N -0.740 119.037 119.800 -0.039 0.000 2.061 60 Q HA -0.290 4.050 4.340 -0.000 0.000 0.204 60 Q C 2.262 178.288 176.000 0.044 0.000 0.984 60 Q CA 2.479 58.287 55.803 0.009 0.000 0.846 60 Q CB -0.396 28.344 28.738 0.004 0.000 0.902 60 Q HN 0.768 nan 8.270 nan 0.000 0.421 61 Y N 0.283 120.559 120.300 -0.039 0.000 2.128 61 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 61 Y C 2.154 178.011 175.900 -0.072 0.000 1.154 61 Y CA 2.259 60.318 58.100 -0.068 0.000 1.149 61 Y CB -0.581 37.811 38.460 -0.113 0.000 0.976 61 Y HN 0.284 nan 8.280 nan 0.000 0.505 62 H N 0.207 119.121 119.070 -0.260 0.000 2.353 62 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 62 H C 2.325 177.548 175.328 -0.175 0.000 1.090 62 H CA 2.133 58.007 56.048 -0.290 0.000 1.327 62 H CB -0.314 29.380 29.762 -0.113 0.000 1.383 62 H HN 0.396 nan 8.280 nan 0.000 0.508 63 L N 0.357 121.584 121.223 0.006 0.000 2.275 63 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 63 L C 2.499 179.403 176.870 0.057 0.000 1.119 63 L CA 0.872 55.710 54.840 -0.003 0.000 0.790 63 L CB -0.270 41.755 42.059 -0.058 0.000 0.919 63 L HN 0.300 nan 8.230 nan 0.000 0.443 64 E N 0.638 120.837 120.200 -0.002 0.000 2.072 64 E HA -0.234 4.116 4.350 -0.000 0.000 0.190 64 E C 2.179 178.737 176.600 -0.071 0.000 0.982 64 E CA 0.763 57.165 56.400 0.002 0.000 0.803 64 E CB 0.090 29.772 29.700 -0.031 0.000 0.755 64 E HN 0.238 nan 8.360 nan 0.000 0.453 65 L N 0.414 121.511 121.223 -0.209 0.000 2.141 65 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 65 L C 2.016 178.786 176.870 -0.166 0.000 1.094 65 L CA 1.587 56.285 54.840 -0.237 0.000 0.763 65 L CB -0.764 41.051 42.059 -0.407 0.000 0.908 65 L HN 0.279 nan 8.230 nan 0.000 0.437 66 Y N -0.127 120.079 120.300 -0.157 0.000 2.114 66 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 66 Y C 2.410 178.232 175.900 -0.129 0.000 1.143 66 Y CA 2.455 60.513 58.100 -0.070 0.000 1.135 66 Y CB -0.482 37.997 38.460 0.032 0.000 0.980 66 Y HN 0.168 nan 8.280 nan 0.000 0.499 67 T N -0.435 114.217 114.554 0.164 0.000 2.684 67 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 67 T C 2.039 176.701 174.700 -0.062 0.000 1.036 67 T CA 1.804 63.972 62.100 0.113 0.000 1.148 67 T CB -0.579 68.413 68.868 0.207 0.000 0.863 67 T HN 0.348 nan 8.240 nan 0.000 0.436 68 S N 1.290 116.924 115.700 -0.111 0.000 2.402 68 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 68 S C 2.158 176.602 174.600 -0.260 0.000 1.030 68 S CA 1.270 59.380 58.200 -0.150 0.000 1.003 68 S CB -0.261 62.852 63.200 -0.145 0.000 0.813 68 S HN 0.610 nan 8.310 nan 0.000 0.477 69 Q N -1.494 118.007 119.800 -0.498 0.000 2.387 69 Q HA 0.191 4.531 4.340 -0.000 0.000 0.212 69 Q C -0.059 175.521 176.000 -0.702 0.000 0.925 69 Q CA 0.500 55.854 55.803 -0.749 0.000 0.901 69 Q CB 0.272 28.209 28.738 -1.335 0.000 1.020 69 Q HN 0.571 nan 8.270 nan 0.000 0.545 73 T N 3.154 117.822 114.554 0.190 0.000 2.905 73 T HA 0.348 4.698 4.350 -0.000 0.000 0.299 73 T C -1.805 172.976 174.700 0.135 0.000 1.024 73 T CA 0.340 62.536 62.100 0.160 0.000 1.151 73 T CB 0.696 69.665 68.868 0.169 0.000 0.987 73 T HN 0.481 nan 8.240 nan 0.000 0.535 74 P HA 0.279 nan 4.420 nan 0.000 0.286 74 P C -0.371 176.802 177.300 -0.213 0.000 1.261 74 P CA -0.712 62.197 63.100 -0.318 0.000 0.821 74 P CB 0.919 32.133 31.700 -0.809 0.000 1.013 75 S N 0.717 116.310 115.700 -0.179 0.000 2.592 75 S HA 0.100 4.570 4.470 -0.000 0.000 0.271 75 S C 1.307 175.833 174.600 -0.122 0.000 1.326 75 S CA -0.089 58.048 58.200 -0.104 0.000 1.024 75 S CB -0.162 62.994 63.200 -0.073 0.000 0.921 75 S HN 0.454 nan 8.310 nan 0.000 0.527 76 T N 1.111 115.642 114.554 -0.039 0.000 2.803 76 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 76 T C 1.595 176.193 174.700 -0.170 0.000 1.052 76 T CA 1.798 63.898 62.100 0.001 0.000 1.136 76 T CB -0.477 68.486 68.868 0.158 0.000 0.864 76 T HN 0.844 nan 8.240 nan 0.000 0.467 77 E N 0.305 120.383 120.200 -0.204 0.000 2.077 77 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 77 E C 2.178 178.559 176.600 -0.365 0.000 0.989 77 E CA 1.260 57.388 56.400 -0.453 0.000 0.800 77 E CB -0.053 29.541 29.700 -0.176 0.000 0.746 77 E HN 0.342 nan 8.360 nan 0.000 0.452 78 T N 0.357 114.755 114.554 -0.260 0.000 2.788 78 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 78 T C 1.731 176.273 174.700 -0.263 0.000 1.044 78 T CA 1.183 63.120 62.100 -0.271 0.000 1.139 78 T CB -0.210 68.438 68.868 -0.367 0.000 0.867 78 T HN 0.328 nan 8.240 nan 0.000 0.454 79 A N 1.326 124.009 122.820 -0.227 0.000 1.898 79 A HA 0.181 4.501 4.320 -0.000 0.000 0.216 79 A C 2.616 180.217 177.584 0.028 0.000 1.181 79 A CA 1.755 53.730 52.037 -0.102 0.000 0.620 79 A CB -1.052 17.944 19.000 -0.007 0.000 0.819 79 A HN 0.498 nan 8.150 nan 0.000 0.442 80 A N -0.953 121.802 122.820 -0.109 0.000 2.019 80 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 80 A C 2.418 179.956 177.584 -0.077 0.000 1.164 80 A CA 2.052 54.020 52.037 -0.114 0.000 0.644 80 A CB -0.734 17.930 19.000 -0.560 0.000 0.805 80 A HN 0.529 nan 8.150 nan 0.000 0.449 81 S N -0.797 114.809 115.700 -0.157 0.000 2.387 81 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 81 S C 1.865 176.412 174.600 -0.089 0.000 1.026 81 S CA 1.384 59.508 58.200 -0.128 0.000 0.972 81 S CB -0.353 62.754 63.200 -0.156 0.000 0.814 81 S HN 0.290 nan 8.310 nan 0.000 0.477 82 V N 1.162 121.005 119.914 -0.119 0.000 2.427 82 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 82 V C 2.027 178.043 176.094 -0.129 0.000 1.051 82 V CA 1.665 63.853 62.300 -0.187 0.000 1.048 82 V CB -0.840 30.817 31.823 -0.277 0.000 0.666 82 V HN 0.459 nan 8.190 nan 0.000 0.456 83 F N 0.604 120.505 119.950 -0.081 0.000 2.102 83 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 83 F C 2.507 178.296 175.800 -0.019 0.000 1.105 83 F CA 2.026 60.006 58.000 -0.033 0.000 1.239 83 F CB -0.417 38.570 39.000 -0.022 0.000 0.991 83 F HN -0.009 nan 8.300 nan 0.000 0.474 84 K N 0.578 121.079 120.400 0.169 0.000 2.009 84 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 84 K C 2.095 178.753 176.600 0.097 0.000 1.049 84 K CA 1.987 58.331 56.287 0.095 0.000 0.929 84 K CB -0.417 32.086 32.500 0.004 0.000 0.714 84 K HN 0.137 nan 8.250 nan 0.000 0.440 85 E N 0.881 121.106 120.200 0.043 0.000 2.086 85 E HA -0.191 4.159 4.350 -0.000 0.000 0.200 85 E C 2.110 178.755 176.600 0.075 0.000 1.012 85 E CA 1.724 58.154 56.400 0.050 0.000 0.812 85 E CB -0.276 29.406 29.700 -0.029 0.000 0.743 85 E HN 0.346 nan 8.360 nan 0.000 0.453 86 L N -0.708 120.541 121.223 0.043 0.000 2.017 86 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 86 L C 2.621 179.540 176.870 0.082 0.000 1.073 86 L CA 1.241 56.110 54.840 0.048 0.000 0.745 86 L CB -0.439 41.636 42.059 0.026 0.000 0.894 86 L HN 0.330 nan 8.230 nan 0.000 0.432 87 C N -1.575 117.799 119.300 0.124 0.000 2.440 87 C HA -0.185 4.275 4.460 -0.000 0.000 0.278 87 C C 2.707 177.778 174.990 0.134 0.000 1.295 87 C CA 0.309 59.404 59.018 0.128 0.000 1.738 87 C CB -0.732 27.098 27.740 0.150 0.000 1.987 87 C HN 0.512 nan 8.230 nan 0.000 0.492 88 Y N 1.842 122.158 120.300 0.027 0.000 2.153 88 Y HA -0.115 4.435 4.550 -0.000 0.000 0.289 88 Y C 2.451 178.358 175.900 0.013 0.000 1.127 88 Y CA 1.815 59.925 58.100 0.016 0.000 1.131 88 Y CB -0.191 38.272 38.460 0.005 0.000 0.995 88 Y HN 0.128 nan 8.280 nan 0.000 0.505 89 E N 0.503 120.687 120.200 -0.027 0.000 2.265 89 E HA -0.133 4.216 4.350 -0.000 0.000 0.196 89 E C 0.442 176.975 176.600 -0.111 0.000 0.996 89 E CA 1.074 57.404 56.400 -0.117 0.000 0.832 89 E CB -0.163 29.544 29.700 0.012 0.000 0.756 89 E HN 0.459 nan 8.360 nan 0.000 0.491 90 N N -0.104 118.561 118.700 -0.059 0.000 2.338 90 N HA 0.014 4.754 4.740 -0.000 0.000 0.251 90 N C 0.613 176.102 175.510 -0.036 0.000 1.199 90 N CA 0.047 53.073 53.050 -0.039 0.000 0.879 90 N CB 0.624 39.109 38.487 -0.003 0.000 1.159 90 N HN 0.242 nan 8.380 nan 0.000 0.514 91 K N -0.311 120.047 120.400 -0.070 0.000 2.160 91 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 91 K C 0.257 176.840 176.600 -0.029 0.000 1.047 91 K CA 0.923 57.185 56.287 -0.041 0.000 0.930 91 K CB 0.039 32.496 32.500 -0.072 0.000 0.720 91 K HN -0.073 nan 8.250 nan 0.000 0.450 95 L N 0.913 122.145 121.223 0.015 0.000 2.354 95 L HA 0.616 4.956 4.340 -0.000 0.000 0.269 95 L C -0.325 176.565 176.870 0.032 0.000 1.005 95 L CA -0.403 54.454 54.840 0.029 0.000 0.819 95 L CB 2.376 44.459 42.059 0.039 0.000 1.311 95 L HN -0.180 nan 8.230 nan 0.000 0.423 96 T N 1.929 116.506 114.554 0.038 0.000 3.141 96 T HA 0.641 4.991 4.350 -0.000 0.000 0.377 96 T C -0.624 174.104 174.700 0.047 0.000 1.258 96 T CA -0.439 61.684 62.100 0.038 0.000 1.263 96 T CB 1.026 69.914 68.868 0.032 0.000 1.066 96 T HN 0.623 nan 8.240 nan 0.000 0.546 97 A N 1.773 124.626 122.820 0.054 0.000 2.402 97 A HA 0.811 5.131 4.320 -0.000 0.000 0.291 97 A C 0.115 177.733 177.584 0.056 0.000 1.051 97 A CA -0.863 51.211 52.037 0.062 0.000 0.716 97 A CB 1.282 20.333 19.000 0.086 0.000 1.223 97 A HN 0.747 nan 8.150 nan 0.000 0.425 98 G N 2.027 110.853 108.800 0.043 0.000 2.522 98 G HA2 0.573 4.533 3.960 -0.000 0.000 0.318 98 G HA3 0.573 4.533 3.960 -0.000 0.000 0.318 98 G C -0.661 174.245 174.900 0.010 0.000 1.192 98 G CA -0.258 44.861 45.100 0.032 0.000 0.988 98 G HN 0.640 nan 8.290 nan 0.000 0.480 99 I N 3.141 123.700 120.570 -0.018 0.000 2.433 99 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 99 I C -0.521 175.521 176.117 -0.124 0.000 1.001 99 I CA -1.008 60.233 61.300 -0.099 0.000 1.119 99 I CB 2.317 40.186 38.000 -0.218 0.000 1.289 99 I HN 0.136 nan 8.210 nan 0.000 0.438 100 I N 6.620 127.124 120.570 -0.110 0.000 2.339 100 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 100 I C -0.101 175.954 176.117 -0.103 0.000 0.994 100 I CA -0.640 60.620 61.300 -0.067 0.000 1.191 100 I CB 1.557 39.549 38.000 -0.013 0.000 1.343 100 I HN 0.152 nan 8.210 nan 0.000 0.458 101 V N 5.725 125.593 119.914 -0.076 0.000 2.427 101 V HA 0.764 4.884 4.120 -0.000 0.000 0.286 101 V C 0.326 176.500 176.094 0.134 0.000 1.034 101 V CA -0.516 61.761 62.300 -0.038 0.000 0.893 101 V CB 1.536 33.316 31.823 -0.073 0.000 0.982 101 V HN 0.887 nan 8.190 nan 0.000 0.452 102 A N 3.585 126.508 122.820 0.173 0.000 2.398 102 A HA 0.956 5.276 4.320 -0.000 0.000 0.301 102 A C -0.127 177.606 177.584 0.248 0.000 1.041 102 A CA -0.050 52.108 52.037 0.202 0.000 0.711 102 A CB 1.867 20.967 19.000 0.167 0.000 1.240 102 A HN 1.160 nan 8.150 nan 0.000 0.420 103 G N -0.281 108.660 108.800 0.235 0.000 2.690 103 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 103 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 103 G C -1.967 173.067 174.900 0.223 0.000 1.403 103 G CA -0.485 44.764 45.100 0.248 0.000 0.864 103 G HN 1.008 nan 8.290 nan 0.000 0.480 104 Y N 1.117 121.493 120.300 0.126 0.000 2.328 104 Y HA 0.542 5.092 4.550 -0.000 0.000 0.333 104 Y C 0.086 176.033 175.900 0.080 0.000 0.958 104 Y CA -0.480 57.666 58.100 0.077 0.000 1.167 104 Y CB 2.064 40.554 38.460 0.050 0.000 1.151 104 Y HN 0.705 nan 8.280 nan 0.000 0.470 105 D N 1.509 121.477 120.400 -0.721 0.000 3.180 105 D HA 0.136 4.776 4.640 -0.000 0.000 0.226 105 D C 0.502 176.309 176.300 -0.823 0.000 1.252 105 D CA 0.656 54.349 54.000 -0.510 0.000 1.287 105 D CB 0.391 41.046 40.800 -0.242 0.000 0.919 105 D HN 0.664 nan 8.370 nan 0.000 0.186 106 N N 0.531 119.155 118.700 -0.127 0.000 2.634 106 N HA -0.356 4.384 4.740 -0.000 0.000 0.239 106 N C 0.418 175.841 175.510 -0.145 0.000 1.164 106 N CA 1.726 54.713 53.050 -0.106 0.000 0.915 106 N CB -0.545 37.902 38.487 -0.067 0.000 1.189 106 N HN 0.534 nan 8.380 nan 0.000 0.594 107 K N -1.248 118.979 120.400 -0.289 0.000 1.860 107 K HA -0.223 4.097 4.320 -0.000 0.000 0.320 107 K C 0.340 176.824 176.600 -0.193 0.000 1.716 107 K CA 1.631 57.752 56.287 -0.276 0.000 0.609 107 K CB -1.520 30.954 32.500 -0.044 0.000 0.915 107 K HN 0.267 nan 8.250 nan 0.000 0.766 108 G N 1.143 109.961 108.800 0.031 0.000 2.415 108 G HA2 0.454 4.414 3.960 -0.000 0.000 0.269 108 G HA3 0.454 4.414 3.960 -0.000 0.000 0.269 108 G C -0.941 173.983 174.900 0.040 0.000 1.209 108 G CA -0.164 44.988 45.100 0.086 0.000 0.835 108 G HN 0.427 nan 8.290 nan 0.000 0.534 109 E N -0.002 120.237 120.200 0.065 0.000 2.356 109 E HA 0.485 4.835 4.350 -0.000 0.000 0.275 109 E C -1.409 175.197 176.600 0.010 0.000 0.904 109 E CA -0.756 55.648 56.400 0.007 0.000 0.757 109 E CB 3.033 32.772 29.700 0.064 0.000 1.232 109 E HN 0.254 nan 8.360 nan 0.000 0.442 110 V N 2.627 122.439 119.914 -0.171 0.000 2.577 110 V HA 0.403 4.523 4.120 -0.000 0.000 0.303 110 V C -1.573 174.321 176.094 -0.333 0.000 1.042 110 V CA -0.766 61.466 62.300 -0.114 0.000 0.872 110 V CB 1.068 32.860 31.823 -0.052 0.000 0.998 110 V HN 0.570 nan 8.190 nan 0.000 0.423 111 Y N 1.591 121.885 120.300 -0.009 0.000 2.361 111 Y HA 0.594 5.144 4.550 -0.000 0.000 0.337 111 Y C 0.387 176.267 175.900 -0.034 0.000 0.965 111 Y CA -0.590 57.498 58.100 -0.019 0.000 1.091 111 Y CB 2.330 40.775 38.460 -0.025 0.000 1.182 111 Y HN 0.524 nan 8.280 nan 0.000 0.450 112 T N 4.560 119.184 114.554 0.117 0.000 2.771 112 T HA 0.628 4.978 4.350 -0.000 0.000 0.281 112 T C -0.926 173.846 174.700 0.119 0.000 0.982 112 T CA -0.432 61.712 62.100 0.074 0.000 0.978 112 T CB -0.005 68.881 68.868 0.031 0.000 0.930 112 T HN 0.405 nan 8.240 nan 0.000 0.447 113 I N 9.567 130.173 120.570 0.060 0.000 2.388 113 I HA 0.360 4.530 4.170 -0.000 0.000 0.281 113 I C -1.906 174.259 176.117 0.079 0.000 1.046 113 I CA -2.213 59.130 61.300 0.071 0.000 1.187 113 I CB 1.522 39.542 38.000 0.033 0.000 1.351 113 I HN 0.457 nan 8.210 nan 0.000 0.472 114 P HA 0.190 nan 4.420 nan 0.000 0.282 114 P C 1.104 178.458 177.300 0.089 0.000 1.287 114 P CA -0.568 62.587 63.100 0.093 0.000 0.792 114 P CB 1.247 33.007 31.700 0.100 0.000 1.163 115 L N 1.063 122.328 121.223 0.069 0.000 2.040 115 L HA -0.231 4.109 4.340 -0.000 0.000 0.228 115 L C 2.758 179.676 176.870 0.080 0.000 1.092 115 L CA 3.010 57.889 54.840 0.065 0.000 0.805 115 L CB -2.186 39.901 42.059 0.048 0.000 0.905 115 L HN 0.649 nan 8.230 nan 0.000 0.443 116 G N -2.605 106.252 108.800 0.094 0.000 2.498 116 G HA2 0.148 4.108 3.960 -0.000 0.000 0.219 116 G HA3 0.148 4.108 3.960 -0.000 0.000 0.219 116 G C 1.209 176.218 174.900 0.181 0.000 1.119 116 G CA 0.879 46.050 45.100 0.119 0.000 0.766 116 G HN 0.863 nan 8.290 nan 0.000 0.552 117 G N -0.846 108.053 108.800 0.165 0.000 2.148 117 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.203 117 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.203 117 G C 0.498 175.464 174.900 0.110 0.000 0.993 117 G CA 0.623 45.839 45.100 0.194 0.000 0.661 117 G HN 1.408 nan 8.290 nan 0.000 0.518 118 S N -0.841 114.899 115.700 0.067 0.000 2.632 118 S HA 0.780 5.250 4.470 -0.000 0.000 0.267 118 S C 0.172 174.666 174.600 -0.176 0.000 1.276 118 S CA -0.095 58.056 58.200 -0.082 0.000 0.998 118 S CB 2.534 65.724 63.200 -0.016 0.000 0.953 118 S HN 1.208 nan 8.310 nan 0.000 0.547 119 V N 2.135 121.819 119.914 -0.383 0.000 2.628 119 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 119 V C -0.683 175.073 176.094 -0.563 0.000 1.045 119 V CA -0.693 61.433 62.300 -0.290 0.000 0.905 119 V CB 1.343 33.096 31.823 -0.116 0.000 0.997 119 V HN 0.967 nan 8.190 nan 0.000 0.436 120 H N 2.699 121.811 119.070 0.069 0.000 2.924 120 H HA 0.385 4.941 4.556 -0.000 0.000 0.333 120 H C -0.743 174.572 175.328 -0.021 0.000 0.979 120 H CA -0.697 55.362 56.048 0.019 0.000 1.326 120 H CB 2.330 32.079 29.762 -0.022 0.000 1.600 120 H HN 0.626 nan 8.280 nan 0.000 0.520 121 K N 4.348 124.750 120.400 0.002 0.000 2.234 121 K HA 0.535 4.855 4.320 -0.000 0.000 0.282 121 K C -0.974 175.507 176.600 -0.199 0.000 1.039 121 K CA -0.308 55.803 56.287 -0.294 0.000 0.928 121 K CB 0.603 32.887 32.500 -0.359 0.000 1.039 121 K HN 0.474 nan 8.250 nan 0.000 0.470 122 L N 4.618 125.694 121.223 -0.245 0.000 2.479 122 L HA 0.356 4.696 4.340 -0.000 0.000 0.255 122 L C -2.044 174.724 176.870 -0.170 0.000 1.026 122 L CA -2.170 52.552 54.840 -0.197 0.000 0.842 122 L CB 2.139 44.047 42.059 -0.252 0.000 1.444 122 L HN 0.469 nan 8.230 nan 0.000 0.409 123 P HA -0.089 nan 4.420 nan 0.000 0.218 123 P C -1.188 176.102 177.300 -0.016 0.000 1.149 123 P CA 1.304 64.411 63.100 0.012 0.000 0.817 123 P CB 0.095 31.872 31.700 0.128 0.000 0.785 124 Y N -3.766 116.314 120.300 -0.367 0.000 2.677 124 Y HA 0.726 5.276 4.550 -0.000 0.000 0.334 124 Y C -2.032 173.730 175.900 -0.231 0.000 1.196 124 Y CA -1.912 56.007 58.100 -0.303 0.000 1.059 124 Y CB 0.524 38.678 38.460 -0.510 0.000 1.315 124 Y HN -0.136 nan 8.280 nan 0.000 0.455 125 A N 3.255 125.928 122.820 -0.244 0.000 2.549 125 A HA 0.822 5.142 4.320 -0.000 0.000 0.297 125 A C -1.703 175.807 177.584 -0.124 0.000 1.061 125 A CA -0.556 51.291 52.037 -0.316 0.000 0.690 125 A CB 1.591 20.478 19.000 -0.189 0.000 1.287 125 A HN 1.293 nan 8.150 nan 0.000 0.402 126 I N -1.580 118.878 120.570 -0.187 0.000 2.689 126 I HA 0.979 5.149 4.170 -0.000 0.000 0.299 126 I C -0.232 175.824 176.117 -0.101 0.000 1.059 126 I CA -0.974 60.253 61.300 -0.120 0.000 1.055 126 I CB 1.025 38.918 38.000 -0.178 0.000 1.243 126 I HN 1.398 nan 8.210 nan 0.000 0.425 127 A N 2.531 125.328 122.820 -0.038 0.000 2.581 127 A HA 0.957 5.277 4.320 -0.000 0.000 0.290 127 A C -0.223 177.373 177.584 0.019 0.000 1.119 127 A CA -0.214 51.824 52.037 0.001 0.000 0.670 127 A CB 0.920 19.921 19.000 0.001 0.000 1.280 127 A HN 2.552 nan 8.150 nan 0.000 0.425 128 G N -0.742 108.076 108.800 0.030 0.000 2.675 128 G HA2 0.304 4.264 3.960 -0.000 0.000 0.686 128 G HA3 0.304 4.264 3.960 -0.000 0.000 0.686 128 G C 0.733 175.653 174.900 0.033 0.000 1.215 128 G CA 0.369 45.489 45.100 0.034 0.000 0.777 128 G HN 2.250 nan 8.290 nan 0.000 0.638 129 S N -0.054 115.667 115.700 0.035 0.000 2.380 129 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 129 S C 2.642 177.249 174.600 0.012 0.000 1.043 129 S CA 2.369 60.581 58.200 0.020 0.000 1.038 129 S CB -0.710 62.526 63.200 0.061 0.000 0.872 129 S HN 2.279 nan 8.310 nan 0.000 0.456 130 G N 1.684 110.550 108.800 0.110 0.000 2.470 130 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 130 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 130 G C 1.659 176.651 174.900 0.154 0.000 1.121 130 G CA 1.123 46.360 45.100 0.228 0.000 0.766 130 G HN 0.803 nan 8.290 nan 0.000 0.553 131 S N 1.185 116.924 115.700 0.066 0.000 2.399 131 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 131 S C 2.439 177.132 174.600 0.154 0.000 1.022 131 S CA 2.106 60.347 58.200 0.068 0.000 0.983 131 S CB -1.107 62.112 63.200 0.031 0.000 0.803 131 S HN 0.545 nan 8.310 nan 0.000 0.480 132 T N -0.394 114.148 114.554 -0.019 0.000 2.778 132 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 132 T C 1.334 175.958 174.700 -0.127 0.000 1.050 132 T CA 1.260 63.278 62.100 -0.137 0.000 1.137 132 T CB -0.974 67.558 68.868 -0.559 0.000 0.860 132 T HN 0.414 nan 8.240 nan 0.000 0.468 133 F N 1.890 121.943 119.950 0.172 0.000 2.558 133 F HA 0.337 4.864 4.527 -0.000 0.000 0.298 133 F C 1.902 177.791 175.800 0.150 0.000 1.119 133 F CA -0.448 57.618 58.000 0.111 0.000 1.451 133 F CB -0.523 38.551 39.000 0.123 0.000 1.091 133 F HN 0.354 nan 8.300 nan 0.000 0.563 134 I N -5.056 115.700 120.570 0.311 0.000 3.927 134 I HA 0.166 4.336 4.170 -0.000 0.000 0.332 134 I C 1.315 177.579 176.117 0.246 0.000 1.485 134 I CA -0.147 61.311 61.300 0.263 0.000 1.131 134 I CB -0.837 37.264 38.000 0.168 0.000 1.092 134 I HN -0.091 nan 8.210 nan 0.000 0.410 135 Y N 2.589 122.972 120.300 0.139 0.000 2.114 135 Y HA -0.097 4.453 4.550 -0.000 0.000 0.284 135 Y C 2.706 178.704 175.900 0.163 0.000 1.143 135 Y CA 2.304 60.480 58.100 0.127 0.000 1.135 135 Y CB -0.437 38.053 38.460 0.050 0.000 0.980 135 Y HN 0.323 nan 8.280 nan 0.000 0.499 136 G N -1.329 107.657 108.800 0.310 0.000 2.433 136 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.216 136 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.216 136 G C 1.517 176.554 174.900 0.229 0.000 1.186 136 G CA 1.109 46.346 45.100 0.227 0.000 0.779 136 G HN 0.476 nan 8.290 nan 0.000 0.543 137 Y N 0.959 121.353 120.300 0.156 0.000 2.070 137 Y HA -0.253 4.297 4.550 -0.000 0.000 0.280 137 Y C 2.994 179.016 175.900 0.203 0.000 1.148 137 Y CA 1.813 60.006 58.100 0.156 0.000 1.125 137 Y CB -0.680 37.867 38.460 0.144 0.000 0.975 137 Y HN 0.253 nan 8.280 nan 0.000 0.492 138 C N 0.176 119.682 119.300 0.343 0.000 2.413 138 C HA -0.198 4.262 4.460 -0.000 0.000 0.276 138 C C 2.473 177.627 174.990 0.273 0.000 1.248 138 C CA 1.636 60.878 59.018 0.374 0.000 1.742 138 C CB -1.291 26.671 27.740 0.369 0.000 2.017 138 C HN 0.709 nan 8.230 nan 0.000 0.481 139 D N 0.203 120.747 120.400 0.239 0.000 2.219 139 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 139 D C 2.236 178.598 176.300 0.102 0.000 0.970 139 D CA 1.063 55.189 54.000 0.211 0.000 0.851 139 D CB 0.027 40.943 40.800 0.195 0.000 0.943 139 D HN 0.282 nan 8.370 nan 0.000 0.488 140 K N -0.148 120.269 120.400 0.028 0.000 2.186 140 K HA 0.064 4.384 4.320 -0.000 0.000 0.202 140 K C 1.309 177.831 176.600 -0.129 0.000 1.052 140 K CA 0.674 56.933 56.287 -0.046 0.000 0.965 140 K CB -0.162 32.301 32.500 -0.062 0.000 0.746 140 K HN 0.215 nan 8.250 nan 0.000 0.457 141 N N -0.364 118.218 118.700 -0.197 0.000 2.325 141 N HA 0.016 4.755 4.740 -0.000 0.000 0.182 141 N C 0.009 175.262 175.510 -0.429 0.000 1.088 141 N CA -0.231 52.660 53.050 -0.265 0.000 0.879 141 N CB 0.139 38.428 38.487 -0.330 0.000 0.983 141 N HN -0.007 nan 8.380 nan 0.000 0.471 142 F N 2.223 121.791 119.950 -0.637 0.000 2.484 142 F HA 0.305 4.832 4.527 -0.000 0.000 0.360 142 F C 0.132 175.606 175.800 -0.543 0.000 1.101 142 F CA -0.382 57.006 58.000 -1.019 0.000 1.251 142 F CB 0.459 38.808 39.000 -1.085 0.000 1.132 142 F HN -0.209 nan 8.300 nan 0.000 0.570 143 R N 4.170 123.694 120.500 -1.627 0.000 2.725 143 R HA 0.276 4.616 4.340 -0.000 0.000 0.277 143 R C -1.061 174.388 176.300 -1.417 0.000 0.987 143 R CA -1.052 54.360 56.100 -1.146 0.000 0.901 143 R CB 2.015 31.948 30.300 -0.612 0.000 1.207 143 R HN 0.665 nan 8.270 nan 0.000 0.463 144 E N 0.894 120.623 120.200 -0.785 0.000 2.349 144 E HA 0.102 4.452 4.350 -0.000 0.000 0.265 144 E C -0.434 176.033 176.600 -0.222 0.000 1.064 144 E CA -0.021 56.146 56.400 -0.388 0.000 0.886 144 E CB 0.527 30.174 29.700 -0.087 0.000 1.036 144 E HN 0.575 nan 8.360 nan 0.000 0.413 145 N N 1.207 119.862 118.700 -0.076 0.000 2.776 145 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 145 N C -0.603 174.903 175.510 -0.007 0.000 1.111 145 N CA -0.075 52.966 53.050 -0.015 0.000 0.711 145 N CB -0.895 37.572 38.487 -0.032 0.000 1.065 145 N HN 0.409 nan 8.380 nan 0.000 0.556 146 M N 0.434 120.021 119.600 -0.021 0.000 2.157 146 M HA 0.139 4.619 4.480 -0.000 0.000 0.304 146 M C 1.255 177.621 176.300 0.109 0.000 1.171 146 M CA 0.094 55.370 55.300 -0.040 0.000 1.157 146 M CB 0.522 33.032 32.600 -0.149 0.000 1.403 146 M HN 0.257 nan 8.290 nan 0.000 0.473 147 S N 0.137 115.849 115.700 0.020 0.000 2.669 147 S HA 0.218 4.688 4.470 -0.000 0.000 0.270 147 S C 0.766 175.274 174.600 -0.153 0.000 1.225 147 S CA -0.780 57.454 58.200 0.057 0.000 0.991 147 S CB 1.229 64.432 63.200 0.005 0.000 0.987 147 S HN 0.811 nan 8.310 nan 0.000 0.552 148 K N 0.843 121.157 120.400 -0.144 0.000 2.063 148 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 148 K C 1.763 178.172 176.600 -0.319 0.000 1.048 148 K CA 2.033 58.042 56.287 -0.464 0.000 0.928 148 K CB -0.415 32.019 32.500 -0.111 0.000 0.713 148 K HN 0.821 nan 8.250 nan 0.000 0.442 149 E N 0.543 120.651 120.200 -0.153 0.000 2.072 149 E HA -0.179 4.170 4.350 -0.000 0.000 0.191 149 E C 1.991 178.533 176.600 -0.096 0.000 0.985 149 E CA 1.442 57.781 56.400 -0.101 0.000 0.801 149 E CB -0.060 29.606 29.700 -0.055 0.000 0.750 149 E HN 0.430 nan 8.360 nan 0.000 0.452 150 E N 0.539 120.675 120.200 -0.107 0.000 2.051 150 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 150 E C 2.177 178.737 176.600 -0.066 0.000 0.991 150 E CA 1.599 57.947 56.400 -0.085 0.000 0.799 150 E CB -0.152 29.485 29.700 -0.106 0.000 0.748 150 E HN 0.195 nan 8.360 nan 0.000 0.449 151 T N 0.942 115.399 114.554 -0.162 0.000 2.746 151 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 151 T C 2.107 176.788 174.700 -0.032 0.000 1.039 151 T CA 1.021 63.050 62.100 -0.118 0.000 1.142 151 T CB -0.222 68.385 68.868 -0.436 0.000 0.866 151 T HN -0.027 nan 8.240 nan 0.000 0.444 152 V N 1.898 121.741 119.914 -0.118 0.000 2.407 152 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 152 V C 2.312 178.425 176.094 0.032 0.000 1.055 152 V CA 1.697 63.963 62.300 -0.056 0.000 1.049 152 V CB -0.538 31.237 31.823 -0.079 0.000 0.662 152 V HN 0.411 nan 8.190 nan 0.000 0.455 153 D N -0.630 119.808 120.400 0.063 0.000 2.117 153 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 153 D C 1.847 178.301 176.300 0.256 0.000 0.982 153 D CA 1.093 55.188 54.000 0.158 0.000 0.828 153 D CB -0.299 40.550 40.800 0.082 0.000 0.967 153 D HN 0.428 nan 8.370 nan 0.000 0.464 154 F N 1.562 121.536 119.950 0.040 0.000 2.069 154 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 154 F C 2.131 178.018 175.800 0.145 0.000 1.113 154 F CA 1.202 59.251 58.000 0.080 0.000 1.214 154 F CB -0.541 38.464 39.000 0.009 0.000 0.978 154 F HN -0.119 nan 8.300 nan 0.000 0.474 155 I N 0.321 120.869 120.570 -0.036 0.000 2.179 155 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 155 I C 2.563 178.621 176.117 -0.098 0.000 1.088 155 I CA 1.868 63.075 61.300 -0.154 0.000 1.357 155 I CB -0.592 37.390 38.000 -0.030 0.000 1.051 155 I HN 0.145 nan 8.210 nan 0.000 0.409 156 K N 0.270 120.664 120.400 -0.009 0.000 2.063 156 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 156 K C 2.130 178.673 176.600 -0.096 0.000 1.048 156 K CA 1.831 58.095 56.287 -0.038 0.000 0.928 156 K CB -0.100 32.395 32.500 -0.008 0.000 0.713 156 K HN 0.332 nan 8.250 nan 0.000 0.442 157 H N -0.567 118.455 119.070 -0.081 0.000 2.363 157 H HA 0.040 4.596 4.556 -0.000 0.000 0.301 157 H C 2.238 177.399 175.328 -0.279 0.000 1.074 157 H CA 1.667 57.642 56.048 -0.121 0.000 1.354 157 H CB -0.072 29.706 29.762 0.027 0.000 1.397 157 H HN 0.140 nan 8.280 nan 0.000 0.516 158 S N 0.250 115.859 115.700 -0.151 0.000 2.351 158 S HA -0.131 4.339 4.470 -0.000 0.000 0.220 158 S C 2.239 176.735 174.600 -0.175 0.000 1.035 158 S CA 1.182 59.234 58.200 -0.246 0.000 1.031 158 S CB -0.386 62.611 63.200 -0.340 0.000 0.928 158 S HN 0.262 nan 8.310 nan 0.000 0.433 159 L N 1.800 122.937 121.223 -0.142 0.000 2.131 159 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 159 L C 2.760 179.571 176.870 -0.100 0.000 1.092 159 L CA 1.407 56.192 54.840 -0.091 0.000 0.759 159 L CB -0.871 41.142 42.059 -0.077 0.000 0.903 159 L HN 0.459 nan 8.230 nan 0.000 0.435 160 S N -1.153 114.458 115.700 -0.148 0.000 2.399 160 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 160 S C 1.951 176.446 174.600 -0.175 0.000 1.022 160 S CA 0.701 58.798 58.200 -0.172 0.000 0.983 160 S CB -0.194 62.870 63.200 -0.226 0.000 0.803 160 S HN 0.382 nan 8.310 nan 0.000 0.480 161 Q N 1.316 121.019 119.800 -0.161 0.000 2.083 161 Q HA 0.171 4.511 4.340 -0.000 0.000 0.198 161 Q C 2.657 178.692 176.000 0.058 0.000 0.969 161 Q CA 1.576 57.331 55.803 -0.080 0.000 0.838 161 Q CB -1.004 27.679 28.738 -0.091 0.000 0.900 161 Q HN 0.705 nan 8.270 nan 0.000 0.436 162 A N 0.778 123.646 122.820 0.079 0.000 1.865 162 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 162 A C 2.176 179.824 177.584 0.108 0.000 1.191 162 A CA 1.452 53.603 52.037 0.190 0.000 0.623 162 A CB -0.773 18.303 19.000 0.127 0.000 0.826 162 A HN 0.311 nan 8.150 nan 0.000 0.444 163 I N -0.306 120.259 120.570 -0.008 0.000 2.361 163 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 163 I C 2.430 178.459 176.117 -0.147 0.000 1.133 163 I CA 1.865 63.131 61.300 -0.057 0.000 1.413 163 I CB -0.129 37.819 38.000 -0.087 0.000 1.073 163 I HN 0.397 nan 8.210 nan 0.000 0.424 164 K N 0.110 120.349 120.400 -0.268 0.000 2.057 164 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 164 K C 1.882 178.070 176.600 -0.688 0.000 1.049 164 K CA 1.859 57.814 56.287 -0.553 0.000 0.931 164 K CB -0.206 31.809 32.500 -0.807 0.000 0.714 164 K HN 0.331 nan 8.250 nan 0.000 0.440 165 W N 0.540 121.685 121.300 -0.258 0.000 2.704 165 W HA 0.112 4.772 4.660 -0.000 0.000 0.266 165 W C 0.227 176.463 176.519 -0.472 0.000 1.266 165 W CA -0.688 56.356 57.345 -0.501 0.000 1.377 165 W CB 0.211 29.108 29.460 -0.938 0.000 1.082 165 W HN 0.018 nan 8.180 nan 0.000 0.608 166 D N -0.258 120.141 120.400 -0.002 0.000 2.313 166 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 166 D C 1.415 177.762 176.300 0.077 0.000 1.142 166 D CA 0.112 54.218 54.000 0.176 0.000 0.847 166 D CB 1.442 42.463 40.800 0.369 0.000 1.082 166 D HN 0.057 nan 8.370 nan 0.000 0.480 167 G N 2.039 110.883 108.800 0.072 0.000 2.509 167 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 167 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 167 G C 1.260 176.182 174.900 0.037 0.000 1.124 167 G CA 0.188 45.307 45.100 0.033 0.000 0.776 167 G HN 0.488 nan 8.290 nan 0.000 0.547 168 S N 0.002 115.745 115.700 0.071 0.000 2.562 168 S HA 0.212 4.682 4.470 -0.000 0.000 0.221 168 S C 0.858 175.484 174.600 0.043 0.000 0.975 168 S CA -0.100 58.134 58.200 0.056 0.000 0.918 168 S CB 0.237 63.482 63.200 0.075 0.000 0.772 168 S HN 0.219 nan 8.310 nan 0.000 0.531 169 S N 0.322 116.049 115.700 0.045 0.000 2.532 169 S HA 0.840 5.310 4.470 -0.000 0.000 0.301 169 S C 0.276 174.870 174.600 -0.010 0.000 1.083 169 S CA -0.515 57.701 58.200 0.026 0.000 1.025 169 S CB 1.960 65.192 63.200 0.053 0.000 1.056 169 S HN 0.518 nan 8.310 nan 0.000 0.494 170 G N -0.146 108.641 108.800 -0.023 0.000 2.317 170 G HA2 0.583 4.543 3.960 -0.000 0.000 0.293 170 G HA3 0.583 4.543 3.960 -0.000 0.000 0.293 170 G C -0.094 174.780 174.900 -0.043 0.000 1.287 170 G CA 0.408 45.482 45.100 -0.044 0.000 0.850 170 G HN 1.548 nan 8.290 nan 0.000 0.515 171 G N -1.870 106.899 108.800 -0.051 0.000 2.520 171 G HA2 0.302 4.262 3.960 -0.000 0.000 0.248 171 G HA3 0.302 4.262 3.960 -0.000 0.000 0.248 171 G C 0.645 175.518 174.900 -0.045 0.000 1.161 171 G CA 1.312 46.385 45.100 -0.045 0.000 0.946 171 G HN 2.344 nan 8.290 nan 0.000 0.565 172 V N -0.992 118.901 119.914 -0.035 0.000 3.096 172 V HA 0.844 4.964 4.120 -0.000 0.000 0.319 172 V C 0.703 176.777 176.094 -0.033 0.000 1.082 172 V CA -1.086 61.193 62.300 -0.035 0.000 1.022 172 V CB 1.669 33.477 31.823 -0.026 0.000 1.103 172 V HN 0.937 nan 8.190 nan 0.000 0.455 173 I N 2.178 122.726 120.570 -0.038 0.000 2.339 173 I HA 0.541 4.711 4.170 -0.000 0.000 0.290 173 I C 0.308 176.409 176.117 -0.026 0.000 0.994 173 I CA -0.434 60.845 61.300 -0.035 0.000 1.191 173 I CB 1.316 39.285 38.000 -0.051 0.000 1.343 173 I HN 0.655 nan 8.210 nan 0.000 0.458 174 R N 6.772 127.264 120.500 -0.013 0.000 2.604 174 R HA 0.799 5.139 4.340 -0.000 0.000 0.287 174 R C -0.849 175.442 176.300 -0.016 0.000 0.970 174 R CA -0.745 55.350 56.100 -0.008 0.000 0.946 174 R CB 2.196 32.505 30.300 0.015 0.000 1.127 174 R HN 0.538 nan 8.270 nan 0.000 0.473 175 M N 1.216 120.796 119.600 -0.033 0.000 2.531 175 M HA 0.445 4.925 4.480 -0.000 0.000 0.286 175 M C -1.330 174.908 176.300 -0.104 0.000 1.232 175 M CA -1.083 54.185 55.300 -0.052 0.000 0.877 175 M CB 2.888 35.457 32.600 -0.051 0.000 1.726 175 M HN 0.210 nan 8.290 nan 0.000 0.463 176 V N 2.405 122.226 119.914 -0.155 0.000 2.482 176 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 176 V C -0.761 175.190 176.094 -0.237 0.000 1.026 176 V CA -0.777 61.335 62.300 -0.314 0.000 0.856 176 V CB 2.132 33.577 31.823 -0.631 0.000 1.001 176 V HN 0.637 nan 8.190 nan 0.000 0.424 177 V N 6.373 126.173 119.914 -0.190 0.000 2.407 177 V HA 0.473 4.593 4.120 -0.000 0.000 0.278 177 V C -0.453 175.577 176.094 -0.106 0.000 1.037 177 V CA -0.539 61.715 62.300 -0.076 0.000 0.900 177 V CB 1.411 33.217 31.823 -0.029 0.000 0.983 177 V HN 0.543 nan 8.190 nan 0.000 0.459 178 L N 6.045 127.247 121.223 -0.035 0.000 2.318 178 L HA 0.709 5.049 4.340 -0.000 0.000 0.277 178 L C 0.327 177.090 176.870 -0.178 0.000 1.008 178 L CA 0.370 55.176 54.840 -0.057 0.000 0.846 178 L CB 1.488 43.573 42.059 0.043 0.000 1.220 178 L HN 0.994 nan 8.230 nan 0.000 0.423 179 T N -1.249 113.060 114.554 -0.409 0.000 2.778 179 T HA 0.678 5.028 4.350 -0.000 0.000 0.293 179 T C 0.995 175.088 174.700 -1.011 0.000 1.144 179 T CA -0.126 61.423 62.100 -0.918 0.000 1.010 179 T CB 1.358 69.972 68.868 -0.424 0.000 1.325 179 T HN 0.260 nan 8.240 nan 0.000 0.515 180 A N 0.430 122.639 122.820 -1.019 0.000 1.978 180 A HA 0.420 4.740 4.320 -0.000 0.000 0.220 180 A C 1.676 179.180 177.584 -0.134 0.000 1.170 180 A CA 1.386 53.251 52.037 -0.286 0.000 0.636 180 A CB -1.522 17.473 19.000 -0.010 0.000 0.810 180 A HN 1.422 nan 8.150 nan 0.000 0.448 184 V N 1.034 120.942 119.914 -0.010 0.000 2.444 184 V HA 0.667 4.787 4.120 -0.000 0.000 0.294 184 V C -0.530 175.527 176.094 -0.062 0.000 1.022 184 V CA -0.517 61.755 62.300 -0.047 0.000 0.850 184 V CB 1.468 33.309 31.823 0.029 0.000 0.992 184 V HN 0.763 nan 8.190 nan 0.000 0.426 185 E N 4.161 124.296 120.200 -0.108 0.000 2.222 185 E HA 0.510 4.860 4.350 -0.000 0.000 0.267 185 E C -0.920 175.607 176.600 -0.122 0.000 0.884 185 E CA -0.945 55.405 56.400 -0.084 0.000 0.764 185 E CB 1.482 31.146 29.700 -0.059 0.000 1.169 185 E HN 0.468 nan 8.360 nan 0.000 0.413 186 R N 4.416 124.868 120.500 -0.080 0.000 2.255 186 R HA 0.452 4.792 4.340 -0.000 0.000 0.326 186 R C -0.472 175.799 176.300 -0.049 0.000 0.986 186 R CA -0.356 55.700 56.100 -0.074 0.000 0.847 186 R CB 0.634 30.919 30.300 -0.025 0.000 1.111 186 R HN 0.562 nan 8.270 nan 0.000 0.452 187 L N 0.000 121.190 121.223 -0.055 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 187 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502