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 4cev_1_E DATA FIRST_RESID 2 DATA SEQUENCE KPISIIGVPM DLGQTRRGVD MGPSAMRYAG VIERLERLHY DIEDLGDIPI DATA SEQUENCE GKAERLHEQG DSRLRNLKAV AEANEKLAAA VDQVVQRGRF PLVLGGDHSI DATA SEQUENCE AIGTLAGVAK HYERLGVIWY DAHGDVNTAE TSPSGNIHGM PLAASLGFGH DATA SEQUENCE PALTQIGGYS PKIKPEHVVL IGVRSLDEGE KKFIREKGIK IYTMHEVDRL DATA SEQUENCE GMTRVMEETI AYLKERTDGV HLSLDLDGLD PSDAPGVGTP VIGGLTYRES DATA SEQUENCE HLAMEMLAEA QIITSAEFVE VNPILDERNK TASVAVALMG SLFGEKLM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.728 176.600 0.213 0.000 0.988 2 K CA 0.000 56.401 56.287 0.190 0.000 0.838 2 K CB 0.000 32.639 32.500 0.233 0.000 1.064 3 P HA 0.157 nan 4.420 nan 0.000 0.268 3 P C -0.790 176.570 177.300 0.099 0.000 1.208 3 P CA -0.045 63.128 63.100 0.121 0.000 0.777 3 P CB 0.444 32.192 31.700 0.080 0.000 0.875 4 I N 0.600 121.170 120.570 -0.001 0.000 2.562 4 I HA 0.345 4.515 4.170 0.000 0.000 0.301 4 I C 0.020 176.133 176.117 -0.006 0.000 1.003 4 I CA -0.389 60.877 61.300 -0.057 0.000 1.127 4 I CB 1.861 39.603 38.000 -0.430 0.000 1.304 4 I HN 0.158 nan 8.210 nan 0.000 0.446 5 S N 5.309 121.043 115.700 0.057 0.000 2.647 5 S HA 0.577 5.047 4.470 0.000 0.000 0.300 5 S C -0.463 174.169 174.600 0.053 0.000 1.129 5 S CA -0.483 57.742 58.200 0.041 0.000 1.029 5 S CB 1.207 64.438 63.200 0.052 0.000 1.007 5 S HN 0.317 nan 8.310 nan 0.000 0.484 6 I N 3.676 124.257 120.570 0.018 0.000 2.396 6 I HA 0.452 4.622 4.170 0.000 0.000 0.292 6 I C -0.565 175.568 176.117 0.027 0.000 0.999 6 I CA -0.377 60.936 61.300 0.023 0.000 1.310 6 I CB 0.931 38.922 38.000 -0.014 0.000 1.404 6 I HN 0.465 nan 8.210 nan 0.000 0.496 7 I N 4.918 125.512 120.570 0.041 0.000 2.478 7 I HA 0.365 4.535 4.170 0.000 0.000 0.287 7 I C 0.298 176.432 176.117 0.028 0.000 1.042 7 I CA -0.432 60.887 61.300 0.033 0.000 1.067 7 I CB 1.940 39.966 38.000 0.042 0.000 1.233 7 I HN 0.594 nan 8.210 nan 0.000 0.431 8 G N 5.053 113.860 108.800 0.011 0.000 2.377 8 G HA2 0.568 4.528 3.960 0.000 0.000 0.299 8 G HA3 0.568 4.528 3.960 0.000 0.000 0.299 8 G C -0.662 174.242 174.900 0.008 0.000 1.150 8 G CA -0.280 44.821 45.100 0.002 0.000 0.847 8 G HN 0.352 nan 8.290 nan 0.000 0.501 9 V N 3.858 123.777 119.914 0.009 0.000 2.380 9 V HA 0.254 4.374 4.120 0.000 0.000 0.268 9 V C -2.013 174.084 176.094 0.005 0.000 1.008 9 V CA -1.309 60.999 62.300 0.013 0.000 0.823 9 V CB 1.855 33.694 31.823 0.025 0.000 1.053 9 V HN 0.727 nan 8.190 nan 0.000 0.446 10 P HA 0.117 nan 4.420 nan 0.000 0.235 10 P C -0.363 176.934 177.300 -0.005 0.000 1.720 10 P CA -0.066 63.029 63.100 -0.008 0.000 1.003 10 P CB 0.299 31.992 31.700 -0.012 0.000 1.968 11 M N 3.054 122.653 119.600 -0.001 0.000 2.238 11 M HA 0.258 4.738 4.480 0.000 0.000 0.350 11 M C 0.266 176.560 176.300 -0.011 0.000 1.138 11 M CA -0.074 55.226 55.300 -0.001 0.000 1.040 11 M CB 1.116 33.724 32.600 0.013 0.000 1.639 11 M HN -0.124 nan 8.290 nan 0.000 0.451 12 D N 3.282 123.669 120.400 -0.022 0.000 2.525 12 D HA 0.041 4.681 4.640 0.000 0.000 0.231 12 D C 0.721 176.985 176.300 -0.060 0.000 1.216 12 D CA 0.228 54.203 54.000 -0.042 0.000 0.813 12 D CB -0.586 40.192 40.800 -0.038 0.000 1.108 12 D HN 0.681 nan 8.370 nan 0.000 0.524 13 L N 0.571 121.769 121.223 -0.042 0.000 2.551 13 L HA 0.222 4.562 4.340 0.000 0.000 0.228 13 L C 2.135 178.975 176.870 -0.050 0.000 1.153 13 L CA 1.077 55.891 54.840 -0.043 0.000 0.851 13 L CB -0.049 41.993 42.059 -0.029 0.000 0.959 13 L HN 0.221 nan 8.230 nan 0.000 0.451 14 G N -0.527 108.240 108.800 -0.056 0.000 2.813 14 G HA2 0.071 4.031 3.960 0.000 0.000 0.209 14 G HA3 0.071 4.031 3.960 0.000 0.000 0.209 14 G C 0.448 175.232 174.900 -0.192 0.000 1.150 14 G CA 0.238 45.315 45.100 -0.039 0.000 0.785 14 G HN 0.477 nan 8.290 nan 0.000 0.535 15 Q N -2.483 117.143 119.800 -0.290 0.000 2.878 15 Q HA 0.481 4.821 4.340 0.000 0.000 0.341 15 Q C 0.416 176.297 176.000 -0.198 0.000 0.824 15 Q CA -0.001 55.552 55.803 -0.416 0.000 0.811 15 Q CB 0.283 28.452 28.738 -0.949 0.000 1.364 15 Q HN 0.002 nan 8.270 nan 0.000 0.514 16 T N -3.257 111.204 114.554 -0.155 0.000 2.990 16 T HA 0.342 4.692 4.350 0.000 0.000 0.250 16 T C 0.160 174.825 174.700 -0.057 0.000 1.041 16 T CA -0.369 61.684 62.100 -0.079 0.000 1.010 16 T CB 0.112 68.953 68.868 -0.045 0.000 1.003 16 T HN 0.327 nan 8.240 nan 0.000 0.499 17 R N 2.771 123.234 120.500 -0.062 0.000 2.248 17 R HA 0.390 4.730 4.340 0.000 0.000 0.328 17 R C -0.018 176.262 176.300 -0.035 0.000 1.067 17 R CA -0.409 55.671 56.100 -0.034 0.000 0.924 17 R CB 0.473 30.761 30.300 -0.020 0.000 1.013 17 R HN 0.222 nan 8.270 nan 0.000 0.454 18 R N 0.504 120.991 120.500 -0.023 0.000 2.679 18 R HA 0.250 4.590 4.340 0.000 0.000 0.269 18 R C 1.329 177.623 176.300 -0.011 0.000 1.076 18 R CA 0.551 56.639 56.100 -0.019 0.000 1.160 18 R CB 0.470 30.762 30.300 -0.012 0.000 1.054 18 R HN 0.926 nan 8.270 nan 0.000 0.507 19 G N -0.348 108.447 108.800 -0.009 0.000 2.307 19 G HA2 -0.311 3.649 3.960 0.000 0.000 0.210 19 G HA3 -0.311 3.649 3.960 0.000 0.000 0.210 19 G C 0.670 175.567 174.900 -0.004 0.000 1.005 19 G CA 0.126 45.225 45.100 -0.002 0.000 0.634 19 G HN 0.464 nan 8.290 nan 0.000 0.496 20 V N 2.788 122.696 119.914 -0.010 0.000 2.867 20 V HA -0.031 4.089 4.120 0.000 0.000 0.260 20 V C 2.380 178.467 176.094 -0.011 0.000 1.099 20 V CA 2.902 65.197 62.300 -0.009 0.000 1.122 20 V CB -0.421 31.394 31.823 -0.013 0.000 0.708 20 V HN 0.684 nan 8.190 nan 0.000 0.490 21 D N -0.617 119.775 120.400 -0.013 0.000 2.312 21 D HA -0.193 4.447 4.640 0.000 0.000 0.211 21 D C 1.771 178.060 176.300 -0.018 0.000 0.964 21 D CA 0.991 54.982 54.000 -0.014 0.000 0.877 21 D CB -0.223 40.570 40.800 -0.012 0.000 0.924 21 D HN 0.542 nan 8.370 nan 0.000 0.515 22 M N 0.498 120.088 119.600 -0.017 0.000 2.561 22 M HA 0.184 4.664 4.480 0.000 0.000 0.238 22 M C 2.130 178.405 176.300 -0.042 0.000 1.131 22 M CA 0.355 55.640 55.300 -0.024 0.000 1.046 22 M CB 0.420 33.018 32.600 -0.003 0.000 1.532 22 M HN 0.037 nan 8.290 nan 0.000 0.497 23 G N 2.304 111.085 108.800 -0.031 0.000 2.476 23 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 23 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 23 G C -1.039 173.827 174.900 -0.057 0.000 1.164 23 G CA 0.760 45.842 45.100 -0.030 0.000 0.768 23 G HN 0.328 nan 8.290 nan 0.000 0.560 24 P HA -0.051 nan 4.420 nan 0.000 0.215 24 P C 2.279 179.478 177.300 -0.169 0.000 1.157 24 P CA 1.787 64.835 63.100 -0.085 0.000 0.868 24 P CB -0.079 31.582 31.700 -0.065 0.000 0.788 25 S N -1.015 114.541 115.700 -0.239 0.000 2.406 25 S HA -0.037 4.434 4.470 0.000 0.000 0.228 25 S C 1.987 176.200 174.600 -0.645 0.000 1.020 25 S CA 1.045 58.937 58.200 -0.515 0.000 0.965 25 S CB -0.912 61.980 63.200 -0.514 0.000 0.798 25 S HN 0.104 nan 8.310 nan 0.000 0.488 26 A N 1.519 124.168 122.820 -0.285 0.000 1.933 26 A HA -0.037 4.283 4.320 0.000 0.000 0.218 26 A C 2.091 179.626 177.584 -0.082 0.000 1.175 26 A CA 1.300 53.270 52.037 -0.112 0.000 0.628 26 A CB -0.517 18.467 19.000 -0.026 0.000 0.814 26 A HN 0.474 nan 8.150 nan 0.000 0.444 27 M N -1.461 118.076 119.600 -0.106 0.000 2.254 27 M HA -0.070 4.410 4.480 0.000 0.000 0.265 27 M C 2.363 178.613 176.300 -0.084 0.000 1.066 27 M CA 1.099 56.353 55.300 -0.077 0.000 1.123 27 M CB -0.242 32.311 32.600 -0.077 0.000 1.388 27 M HN 0.346 nan 8.290 nan 0.000 0.425 28 R N -0.450 119.959 120.500 -0.153 0.000 2.073 28 R HA -0.143 4.197 4.340 0.000 0.000 0.234 28 R C 2.037 178.345 176.300 0.013 0.000 1.134 28 R CA 1.416 57.447 56.100 -0.116 0.000 0.952 28 R CB -0.341 29.835 30.300 -0.206 0.000 0.850 28 R HN 0.304 nan 8.270 nan 0.000 0.433 29 Y N 0.183 120.476 120.300 -0.013 0.000 2.352 29 Y HA -0.022 4.528 4.550 -0.000 0.000 0.292 29 Y C 2.211 178.104 175.900 -0.012 0.000 1.136 29 Y CA 0.338 58.432 58.100 -0.010 0.000 1.227 29 Y CB -0.703 37.753 38.460 -0.006 0.000 0.991 29 Y HN 0.097 nan 8.280 nan 0.000 0.545 30 A N -0.479 122.409 122.820 0.113 0.000 2.239 30 A HA 0.343 4.663 4.320 0.000 0.000 0.209 30 A C 1.925 179.530 177.584 0.035 0.000 1.171 30 A CA 0.948 53.021 52.037 0.059 0.000 0.768 30 A CB -1.029 17.985 19.000 0.025 0.000 0.790 30 A HN 0.590 nan 8.150 nan 0.000 0.478 31 G N -1.560 107.263 108.800 0.039 0.000 2.165 31 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 31 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 31 G C 0.813 175.704 174.900 -0.014 0.000 1.035 31 G CA 0.573 45.684 45.100 0.019 0.000 0.744 31 G HN 0.986 nan 8.290 nan 0.000 0.501 32 V N 0.360 120.251 119.914 -0.037 0.000 2.407 32 V HA -0.153 3.967 4.120 0.000 0.000 0.248 32 V C 2.605 178.653 176.094 -0.076 0.000 1.055 32 V CA 2.413 64.669 62.300 -0.074 0.000 1.049 32 V CB -0.297 31.466 31.823 -0.100 0.000 0.662 32 V HN 0.518 nan 8.190 nan 0.000 0.455 33 I N -0.117 120.422 120.570 -0.052 0.000 2.163 33 I HA -0.144 4.026 4.170 0.000 0.000 0.240 33 I C 2.546 178.644 176.117 -0.030 0.000 1.081 33 I CA 1.682 62.954 61.300 -0.048 0.000 1.353 33 I CB -1.470 36.515 38.000 -0.024 0.000 1.054 33 I HN 0.348 nan 8.210 nan 0.000 0.407 34 E N 0.704 120.897 120.200 -0.012 0.000 2.110 34 E HA -0.229 4.121 4.350 0.000 0.000 0.193 34 E C 2.218 178.816 176.600 -0.004 0.000 0.988 34 E CA 0.993 57.393 56.400 -0.000 0.000 0.804 34 E CB -0.203 29.501 29.700 0.007 0.000 0.745 34 E HN 0.130 nan 8.360 nan 0.000 0.458 35 R N 0.112 120.603 120.500 -0.016 0.000 2.091 35 R HA -0.055 4.285 4.340 0.000 0.000 0.238 35 R C 1.980 178.273 176.300 -0.012 0.000 1.136 35 R CA 1.347 57.438 56.100 -0.015 0.000 0.959 35 R CB -0.474 29.809 30.300 -0.028 0.000 0.856 35 R HN 0.243 nan 8.270 nan 0.000 0.437 36 L N -0.437 120.759 121.223 -0.045 0.000 2.179 36 L HA 0.018 4.358 4.340 0.000 0.000 0.208 36 L C 2.121 179.035 176.870 0.073 0.000 1.096 36 L CA 1.075 55.879 54.840 -0.061 0.000 0.779 36 L CB -0.374 41.518 42.059 -0.279 0.000 0.922 36 L HN 0.270 nan 8.230 nan 0.000 0.443 37 E N 0.259 120.485 120.200 0.042 0.000 2.150 37 E HA -0.169 4.181 4.350 0.000 0.000 0.193 37 E C 2.233 178.890 176.600 0.095 0.000 0.985 37 E CA 0.686 57.132 56.400 0.078 0.000 0.814 37 E CB 0.072 29.799 29.700 0.045 0.000 0.752 37 E HN 0.381 nan 8.360 nan 0.000 0.466 38 R N 0.275 120.804 120.500 0.047 0.000 2.193 38 R HA -0.043 4.297 4.340 0.000 0.000 0.229 38 R C 1.795 178.020 176.300 -0.125 0.000 1.110 38 R CA 0.652 56.749 56.100 -0.005 0.000 0.988 38 R CB -0.055 30.236 30.300 -0.015 0.000 0.871 38 R HN 0.188 nan 8.270 nan 0.000 0.458 39 L N 0.213 121.417 121.223 -0.033 0.000 2.612 39 L HA 0.071 4.411 4.340 0.000 0.000 0.230 39 L C -0.225 176.524 176.870 -0.202 0.000 1.140 39 L CA -0.010 54.773 54.840 -0.095 0.000 0.896 39 L CB -0.264 41.930 42.059 0.225 0.000 1.065 39 L HN 0.329 nan 8.230 nan 0.000 0.447 40 H N -3.311 115.722 119.070 -0.062 0.000 2.969 40 H HA -0.186 4.370 4.556 0.000 0.000 0.269 40 H C -0.376 174.832 175.328 -0.200 0.000 1.230 40 H CA 0.270 56.242 56.048 -0.128 0.000 1.123 40 H CB -2.557 27.108 29.762 -0.162 0.000 1.289 40 H HN 0.237 nan 8.280 nan 0.000 0.364 41 Y N 0.519 120.838 120.300 0.031 0.000 2.316 41 Y HA 0.278 4.828 4.550 0.000 0.000 0.324 41 Y C 1.185 177.060 175.900 -0.041 0.000 1.267 41 Y CA -0.291 57.784 58.100 -0.041 0.000 1.311 41 Y CB 0.679 39.049 38.460 -0.149 0.000 1.267 41 Y HN 0.083 nan 8.280 nan 0.000 0.516 42 D N 2.442 122.928 120.400 0.143 0.000 2.479 42 D HA 0.189 4.829 4.640 0.000 0.000 0.218 42 D C -1.164 175.165 176.300 0.048 0.000 1.131 42 D CA -0.224 53.817 54.000 0.068 0.000 0.916 42 D CB -0.226 40.602 40.800 0.046 0.000 1.022 42 D HN 0.359 nan 8.370 nan 0.000 0.515 43 I N 2.304 122.885 120.570 0.019 0.000 2.428 43 I HA 0.427 4.597 4.170 0.000 0.000 0.296 43 I C -0.662 175.441 176.117 -0.023 0.000 0.985 43 I CA -0.373 60.902 61.300 -0.041 0.000 1.260 43 I CB 1.295 39.242 38.000 -0.089 0.000 1.389 43 I HN 0.359 nan 8.210 nan 0.000 0.484 44 E N 5.777 125.961 120.200 -0.027 0.000 2.275 44 E HA 0.234 4.584 4.350 0.000 0.000 0.270 44 E C -1.832 174.760 176.600 -0.013 0.000 0.882 44 E CA -0.729 55.665 56.400 -0.010 0.000 0.758 44 E CB 1.397 31.099 29.700 0.003 0.000 1.195 44 E HN 0.557 nan 8.360 nan 0.000 0.419 45 D N 5.067 125.461 120.400 -0.009 0.000 2.427 45 D HA 0.211 4.851 4.640 0.000 0.000 0.226 45 D C 0.547 176.848 176.300 0.001 0.000 1.076 45 D CA -0.368 53.627 54.000 -0.008 0.000 0.849 45 D CB 1.088 41.881 40.800 -0.012 0.000 1.052 45 D HN 0.543 nan 8.370 nan 0.000 0.515 46 L N 3.190 124.417 121.223 0.006 0.000 2.645 46 L HA 0.243 4.583 4.340 0.000 0.000 0.235 46 L C 1.551 178.425 176.870 0.008 0.000 1.150 46 L CA 0.088 54.934 54.840 0.010 0.000 0.911 46 L CB -0.744 41.325 42.059 0.017 0.000 1.077 46 L HN 0.637 nan 8.230 nan 0.000 0.438 47 G N 0.474 109.276 108.800 0.003 0.000 2.553 47 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 47 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 47 G C -0.819 174.080 174.900 -0.001 0.000 1.277 47 G CA -0.412 44.688 45.100 -0.000 0.000 0.910 47 G HN 0.254 nan 8.290 nan 0.000 0.576 48 D N 0.003 120.403 120.400 -0.001 0.000 2.342 48 D HA 0.599 5.239 4.640 0.000 0.000 0.243 48 D C 0.488 176.791 176.300 0.006 0.000 1.019 48 D CA -0.583 53.417 54.000 0.000 0.000 0.864 48 D CB 1.293 42.089 40.800 -0.007 0.000 1.315 48 D HN 0.413 nan 8.370 nan 0.000 0.468 49 I N 2.279 122.855 120.570 0.009 0.000 2.496 49 I HA 0.166 4.336 4.170 0.000 0.000 0.285 49 I C -2.023 174.099 176.117 0.009 0.000 1.080 49 I CA -2.171 59.136 61.300 0.013 0.000 1.404 49 I CB 0.003 38.014 38.000 0.017 0.000 1.403 49 I HN -0.022 nan 8.210 nan 0.000 0.539 50 P HA 0.214 nan 4.420 nan 0.000 0.276 50 P C -0.639 176.664 177.300 0.005 0.000 1.253 50 P CA -0.054 63.050 63.100 0.006 0.000 0.766 50 P CB 0.418 32.123 31.700 0.007 0.000 0.845 51 I N 3.173 123.745 120.570 0.003 0.000 2.354 51 I HA 0.371 4.541 4.170 0.000 0.000 0.292 51 I C 1.148 177.264 176.117 -0.002 0.000 0.989 51 I CA -0.513 60.788 61.300 0.001 0.000 1.188 51 I CB 1.030 39.030 38.000 -0.001 0.000 1.342 51 I HN 0.343 nan 8.210 nan 0.000 0.457 52 G N 6.162 114.960 108.800 -0.004 0.000 2.504 52 G HA2 0.388 4.348 3.960 0.000 0.000 0.288 52 G HA3 0.388 4.348 3.960 0.000 0.000 0.288 52 G C -0.122 174.771 174.900 -0.011 0.000 1.182 52 G CA -0.647 44.448 45.100 -0.007 0.000 0.894 52 G HN 0.662 nan 8.290 nan 0.000 0.521 53 K N 0.464 120.857 120.400 -0.013 0.000 2.205 53 K HA 0.592 4.912 4.320 0.000 0.000 0.279 53 K C 0.189 176.774 176.600 -0.025 0.000 1.027 53 K CA -0.346 55.930 56.287 -0.018 0.000 0.932 53 K CB 1.525 34.015 32.500 -0.016 0.000 1.032 53 K HN 0.446 nan 8.250 nan 0.000 0.466 54 A N 2.984 125.785 122.820 -0.031 0.000 2.448 54 A HA 0.020 4.340 4.320 0.000 0.000 0.239 54 A C 0.440 177.993 177.584 -0.051 0.000 1.080 54 A CA -0.292 51.721 52.037 -0.040 0.000 0.779 54 A CB -0.011 18.963 19.000 -0.043 0.000 1.026 54 A HN 0.922 nan 8.150 nan 0.000 0.499 55 E N 1.418 121.581 120.200 -0.062 0.000 2.342 55 E HA 0.239 4.589 4.350 0.000 0.000 0.257 55 E C -0.612 175.912 176.600 -0.128 0.000 1.150 55 E CA -0.903 55.447 56.400 -0.082 0.000 0.926 55 E CB 0.409 30.064 29.700 -0.076 0.000 1.074 55 E HN 0.470 nan 8.360 nan 0.000 0.449 56 R N 1.135 121.517 120.500 -0.197 0.000 2.485 56 R HA -0.071 4.269 4.340 0.000 0.000 0.304 56 R C 1.082 177.164 176.300 -0.364 0.000 0.934 56 R CA 0.078 55.955 56.100 -0.372 0.000 1.102 56 R CB -0.206 29.677 30.300 -0.695 0.000 0.906 56 R HN 0.624 nan 8.270 nan 0.000 0.407 57 L N 5.414 126.495 121.223 -0.237 0.000 2.051 57 L HA -0.269 4.071 4.340 0.000 0.000 0.214 57 L C 2.454 179.270 176.870 -0.089 0.000 1.076 57 L CA 2.048 56.819 54.840 -0.116 0.000 0.758 57 L CB -0.616 41.420 42.059 -0.037 0.000 0.890 57 L HN 0.756 nan 8.230 nan 0.000 0.433 58 H N -0.558 118.510 119.070 -0.004 0.000 2.489 58 H HA -0.118 4.438 4.556 0.000 0.000 0.293 58 H C 1.174 176.501 175.328 -0.002 0.000 1.066 58 H CA 1.278 57.325 56.048 -0.003 0.000 1.305 58 H CB -0.423 29.339 29.762 -0.001 0.000 1.386 58 H HN 0.722 nan 8.280 nan 0.000 0.551 59 E N 1.269 121.415 120.200 -0.090 0.000 2.465 59 E HA 0.114 4.464 4.350 0.000 0.000 0.195 59 E C -0.119 176.463 176.600 -0.030 0.000 1.028 59 E CA -0.377 56.018 56.400 -0.007 0.000 0.899 59 E CB 0.276 29.970 29.700 -0.010 0.000 1.032 59 E HN 0.485 nan 8.360 nan 0.000 0.468 60 Q N 0.601 120.374 119.800 -0.044 0.000 2.306 60 Q HA 0.241 4.581 4.340 0.000 0.000 0.241 60 Q C 1.136 177.126 176.000 -0.017 0.000 0.948 60 Q CA 0.048 55.828 55.803 -0.039 0.000 0.886 60 Q CB 1.378 30.086 28.738 -0.050 0.000 1.227 60 Q HN 0.294 nan 8.270 nan 0.000 0.457 61 G N 1.598 110.386 108.800 -0.021 0.000 2.545 61 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 61 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 61 G C 0.098 175.001 174.900 0.004 0.000 1.218 61 G CA 0.830 45.927 45.100 -0.004 0.000 0.787 61 G HN 0.597 nan 8.290 nan 0.000 0.571 62 D N -1.744 118.649 120.400 -0.012 0.000 2.649 62 D HA 0.380 5.020 4.640 0.000 0.000 0.249 62 D C 1.441 177.738 176.300 -0.006 0.000 1.112 62 D CA 0.041 54.042 54.000 0.002 0.000 0.850 62 D CB 1.925 42.734 40.800 0.017 0.000 1.399 62 D HN 0.100 nan 8.370 nan 0.000 0.503 63 S N 3.235 118.938 115.700 0.005 0.000 2.423 63 S HA -0.119 4.351 4.470 0.000 0.000 0.231 63 S C 1.380 175.982 174.600 0.003 0.000 1.014 63 S CA 0.589 58.792 58.200 0.004 0.000 0.965 63 S CB -0.040 63.167 63.200 0.011 0.000 0.785 63 S HN 0.508 nan 8.310 nan 0.000 0.495 64 R N 0.523 121.027 120.500 0.007 0.000 2.299 64 R HA 0.352 4.692 4.340 0.000 0.000 0.197 64 R C -0.102 176.200 176.300 0.003 0.000 0.971 64 R CA 0.378 56.484 56.100 0.010 0.000 1.030 64 R CB -0.185 30.127 30.300 0.019 0.000 0.932 64 R HN 0.378 nan 8.270 nan 0.000 0.477 65 L N 1.758 122.974 121.223 -0.012 0.000 2.502 65 L HA 0.324 4.664 4.340 0.000 0.000 0.249 65 L C -0.638 176.204 176.870 -0.046 0.000 1.446 65 L CA -0.564 54.255 54.840 -0.035 0.000 0.887 65 L CB 1.010 43.023 42.059 -0.077 0.000 1.126 65 L HN -0.040 nan 8.230 nan 0.000 0.509 66 R N 1.802 122.286 120.500 -0.028 0.000 2.522 66 R HA 0.113 4.453 4.340 0.000 0.000 0.284 66 R C 0.343 176.619 176.300 -0.041 0.000 1.032 66 R CA -0.219 55.862 56.100 -0.031 0.000 1.049 66 R CB 0.049 30.335 30.300 -0.022 0.000 0.956 66 R HN 0.445 nan 8.270 nan 0.000 0.422 67 N N 1.165 119.837 118.700 -0.047 0.000 2.725 67 N HA -0.218 4.522 4.740 0.000 0.000 0.249 67 N C 0.660 176.137 175.510 -0.055 0.000 1.103 67 N CA 0.763 53.783 53.050 -0.049 0.000 0.707 67 N CB -0.914 37.549 38.487 -0.041 0.000 1.043 67 N HN 0.521 nan 8.380 nan 0.000 0.553 68 L N 0.445 121.622 121.223 -0.077 0.000 2.043 68 L HA -0.141 4.199 4.340 0.000 0.000 0.212 68 L C 2.166 178.984 176.870 -0.087 0.000 1.075 68 L CA 2.045 56.821 54.840 -0.107 0.000 0.752 68 L CB -0.293 41.650 42.059 -0.193 0.000 0.891 68 L HN 0.210 nan 8.230 nan 0.000 0.432 69 K N -0.816 119.541 120.400 -0.073 0.000 2.002 69 K HA -0.130 4.190 4.320 0.000 0.000 0.209 69 K C 2.070 178.650 176.600 -0.033 0.000 1.048 69 K CA 1.465 57.722 56.287 -0.049 0.000 0.930 69 K CB -0.450 32.025 32.500 -0.041 0.000 0.714 69 K HN 0.494 nan 8.250 nan 0.000 0.438 70 A N 0.959 123.759 122.820 -0.032 0.000 1.933 70 A HA -0.121 4.199 4.320 0.000 0.000 0.218 70 A C 2.343 179.918 177.584 -0.016 0.000 1.175 70 A CA 1.461 53.484 52.037 -0.022 0.000 0.628 70 A CB -0.592 18.393 19.000 -0.025 0.000 0.814 70 A HN 0.097 nan 8.150 nan 0.000 0.444 71 V N -0.338 119.565 119.914 -0.020 0.000 2.358 71 V HA -0.188 3.932 4.120 0.000 0.000 0.246 71 V C 3.020 179.111 176.094 -0.004 0.000 1.047 71 V CA 1.808 64.103 62.300 -0.008 0.000 1.035 71 V CB -1.124 30.694 31.823 -0.009 0.000 0.658 71 V HN 0.604 nan 8.190 nan 0.000 0.452 72 A N -0.054 122.757 122.820 -0.015 0.000 1.930 72 A HA -0.212 4.108 4.320 0.000 0.000 0.217 72 A C 2.197 179.782 177.584 0.002 0.000 1.175 72 A CA 1.915 53.947 52.037 -0.008 0.000 0.627 72 A CB -0.427 18.562 19.000 -0.018 0.000 0.815 72 A HN 0.520 nan 8.150 nan 0.000 0.443 73 E N 0.439 120.638 120.200 -0.001 0.000 2.072 73 E HA -0.003 4.347 4.350 0.000 0.000 0.190 73 E C 2.010 178.616 176.600 0.009 0.000 0.982 73 E CA 1.508 57.910 56.400 0.004 0.000 0.803 73 E CB -0.535 29.166 29.700 0.001 0.000 0.755 73 E HN 0.422 nan 8.360 nan 0.000 0.453 74 A N 0.880 123.705 122.820 0.008 0.000 1.902 74 A HA -0.180 4.140 4.320 0.000 0.000 0.217 74 A C 2.072 179.668 177.584 0.020 0.000 1.181 74 A CA 1.648 53.692 52.037 0.013 0.000 0.623 74 A CB -0.695 18.311 19.000 0.011 0.000 0.818 74 A HN 0.268 nan 8.150 nan 0.000 0.443 75 N N -0.343 118.370 118.700 0.021 0.000 2.309 75 N HA -0.109 4.631 4.740 0.000 0.000 0.182 75 N C 1.543 177.069 175.510 0.027 0.000 1.018 75 N CA 0.948 54.015 53.050 0.027 0.000 0.876 75 N CB -0.167 38.336 38.487 0.027 0.000 0.972 75 N HN 0.452 nan 8.380 nan 0.000 0.434 76 E N 1.378 121.592 120.200 0.023 0.000 2.047 76 E HA -0.079 4.271 4.350 0.000 0.000 0.191 76 E C 1.759 178.378 176.600 0.033 0.000 0.987 76 E CA 0.861 57.277 56.400 0.027 0.000 0.799 76 E CB 0.012 29.725 29.700 0.023 0.000 0.752 76 E HN 0.399 nan 8.360 nan 0.000 0.449 77 K N 0.520 120.937 120.400 0.028 0.000 2.097 77 K HA -0.136 4.184 4.320 0.000 0.000 0.206 77 K C 2.246 178.866 176.600 0.034 0.000 1.049 77 K CA 0.724 57.029 56.287 0.029 0.000 0.933 77 K CB -0.261 32.252 32.500 0.022 0.000 0.717 77 K HN 0.024 nan 8.250 nan 0.000 0.442 78 L N 1.382 122.625 121.223 0.034 0.000 2.083 78 L HA -0.101 4.239 4.340 0.000 0.000 0.209 78 L C 2.253 179.151 176.870 0.047 0.000 1.083 78 L CA 1.695 56.558 54.840 0.039 0.000 0.752 78 L CB -0.667 41.415 42.059 0.039 0.000 0.899 78 L HN 0.115 nan 8.230 nan 0.000 0.433 79 A N -0.338 122.513 122.820 0.051 0.000 1.902 79 A HA -0.118 4.202 4.320 0.000 0.000 0.217 79 A C 2.469 180.101 177.584 0.081 0.000 1.181 79 A CA 1.958 54.036 52.037 0.069 0.000 0.623 79 A CB -1.221 17.823 19.000 0.072 0.000 0.818 79 A HN 0.589 nan 8.150 nan 0.000 0.443 80 A N -0.182 122.678 122.820 0.067 0.000 1.877 80 A HA 0.164 4.484 4.320 0.000 0.000 0.216 80 A C 2.536 180.155 177.584 0.059 0.000 1.186 80 A CA 2.178 54.254 52.037 0.065 0.000 0.620 80 A CB -1.101 17.929 19.000 0.050 0.000 0.822 80 A HN 1.081 nan 8.150 nan 0.000 0.443 81 A N -0.555 122.294 122.820 0.048 0.000 1.883 81 A HA -0.041 4.279 4.320 0.000 0.000 0.217 81 A C 2.235 179.845 177.584 0.043 0.000 1.186 81 A CA 1.935 53.997 52.037 0.041 0.000 0.624 81 A CB -1.015 18.006 19.000 0.036 0.000 0.822 81 A HN 0.429 nan 8.150 nan 0.000 0.444 82 V N 0.659 120.602 119.914 0.049 0.000 2.427 82 V HA -0.229 3.891 4.120 0.000 0.000 0.248 82 V C 2.404 178.525 176.094 0.045 0.000 1.051 82 V CA 2.334 64.659 62.300 0.042 0.000 1.048 82 V CB -0.790 31.058 31.823 0.042 0.000 0.666 82 V HN 0.694 nan 8.190 nan 0.000 0.456 83 D N -0.153 120.303 120.400 0.093 0.000 2.104 83 D HA -0.241 4.399 4.640 0.000 0.000 0.194 83 D C 2.235 178.586 176.300 0.085 0.000 0.994 83 D CA 1.761 55.860 54.000 0.165 0.000 0.830 83 D CB -0.197 40.718 40.800 0.192 0.000 0.959 83 D HN 0.460 nan 8.370 nan 0.000 0.452 84 Q N -0.184 119.653 119.800 0.062 0.000 2.124 84 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 84 Q C 2.275 178.280 176.000 0.009 0.000 0.977 84 Q CA 1.167 56.993 55.803 0.038 0.000 0.850 84 Q CB 0.068 28.828 28.738 0.037 0.000 0.901 84 Q HN 0.217 nan 8.270 nan 0.000 0.429 85 V N 0.060 119.976 119.914 0.004 0.000 2.295 85 V HA -0.254 3.866 4.120 0.000 0.000 0.246 85 V C 2.383 178.453 176.094 -0.040 0.000 1.049 85 V CA 1.543 63.842 62.300 -0.002 0.000 1.024 85 V CB -0.463 31.369 31.823 0.014 0.000 0.648 85 V HN 0.228 nan 8.190 nan 0.000 0.447 86 V N -0.549 119.299 119.914 -0.111 0.000 2.343 86 V HA -0.345 3.775 4.120 0.000 0.000 0.247 86 V C 2.432 178.394 176.094 -0.219 0.000 1.051 86 V CA 2.133 64.293 62.300 -0.234 0.000 1.036 86 V CB -0.787 30.712 31.823 -0.539 0.000 0.654 86 V HN 0.575 nan 8.190 nan 0.000 0.451 87 Q N -0.311 119.393 119.800 -0.159 0.000 2.135 87 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 87 Q C 2.267 178.254 176.000 -0.022 0.000 0.981 87 Q CA 1.337 57.114 55.803 -0.043 0.000 0.856 87 Q CB -0.188 28.573 28.738 0.038 0.000 0.902 87 Q HN 0.581 nan 8.270 nan 0.000 0.425 88 R N -0.569 119.922 120.500 -0.015 0.000 2.323 88 R HA 0.026 4.366 4.340 0.000 0.000 0.198 88 R C 0.878 177.182 176.300 0.007 0.000 0.988 88 R CA 0.600 56.701 56.100 0.002 0.000 1.041 88 R CB 0.161 30.468 30.300 0.011 0.000 0.926 88 R HN 0.386 nan 8.270 nan 0.000 0.476 89 G N 1.669 110.466 108.800 -0.005 0.000 2.143 89 G HA2 -0.314 3.646 3.960 0.000 0.000 0.248 89 G HA3 -0.314 3.646 3.960 0.000 0.000 0.248 89 G C -0.010 174.920 174.900 0.049 0.000 0.991 89 G CA 0.074 45.183 45.100 0.015 0.000 0.689 89 G HN 0.304 nan 8.290 nan 0.000 0.522 90 R N -1.297 119.233 120.500 0.050 0.000 2.782 90 R HA 0.682 5.022 4.340 0.000 0.000 0.258 90 R C -0.528 175.859 176.300 0.144 0.000 1.055 90 R CA -0.992 55.169 56.100 0.102 0.000 1.065 90 R CB 0.975 31.324 30.300 0.082 0.000 1.172 90 R HN 0.141 nan 8.270 nan 0.000 0.510 91 F N 4.246 124.224 119.950 0.046 0.000 2.424 91 F HA 0.319 4.846 4.527 -0.000 0.000 0.356 91 F C -2.038 173.797 175.800 0.059 0.000 1.110 91 F CA -2.595 55.451 58.000 0.078 0.000 1.161 91 F CB 1.010 40.070 39.000 0.099 0.000 1.115 91 F HN 0.234 nan 8.300 nan 0.000 0.507 92 P HA 0.165 nan 4.420 nan 0.000 0.292 92 P C -1.205 176.212 177.300 0.194 0.000 1.326 92 P CA -0.341 62.794 63.100 0.059 0.000 0.787 92 P CB 1.689 33.369 31.700 -0.034 0.000 0.903 93 L N 6.267 127.692 121.223 0.335 0.000 2.301 93 L HA 0.296 4.636 4.340 0.000 0.000 0.278 93 L C -0.785 176.216 176.870 0.220 0.000 1.022 93 L CA -0.628 54.449 54.840 0.395 0.000 0.854 93 L CB 1.139 43.393 42.059 0.324 0.000 1.226 93 L HN 0.054 nan 8.230 nan 0.000 0.429 94 V N 6.396 126.436 119.914 0.210 0.000 2.407 94 V HA 0.378 4.498 4.120 0.000 0.000 0.278 94 V C 0.165 176.343 176.094 0.139 0.000 1.037 94 V CA -0.491 61.892 62.300 0.139 0.000 0.900 94 V CB 1.301 33.194 31.823 0.117 0.000 0.983 94 V HN 0.533 nan 8.190 nan 0.000 0.459 95 L N 5.067 126.344 121.223 0.090 0.000 2.287 95 L HA 0.714 5.054 4.340 0.000 0.000 0.287 95 L C 0.803 177.694 176.870 0.036 0.000 1.022 95 L CA -0.183 54.700 54.840 0.071 0.000 0.814 95 L CB 1.370 43.447 42.059 0.031 0.000 1.217 95 L HN 0.753 nan 8.230 nan 0.000 0.420 96 G N 1.123 109.940 108.800 0.027 0.000 2.557 96 G HA2 0.727 4.687 3.960 0.000 0.000 0.302 96 G HA3 0.727 4.687 3.960 0.000 0.000 0.302 96 G C -0.121 174.778 174.900 -0.002 0.000 1.311 96 G CA -0.359 44.745 45.100 0.006 0.000 1.030 96 G HN 0.913 nan 8.290 nan 0.000 0.509 97 G N -0.599 108.198 108.800 -0.004 0.000 2.785 97 G HA2 0.296 4.256 3.960 0.000 0.000 0.686 97 G HA3 0.296 4.256 3.960 0.000 0.000 0.686 97 G C -0.375 174.530 174.900 0.007 0.000 1.155 97 G CA 0.127 45.229 45.100 0.002 0.000 0.760 97 G HN 1.245 nan 8.290 nan 0.000 0.624 98 D N -0.316 120.098 120.400 0.024 0.000 2.371 98 D HA 0.284 4.924 4.640 0.000 0.000 0.242 98 D C 1.183 177.564 176.300 0.135 0.000 1.218 98 D CA -0.079 53.962 54.000 0.069 0.000 0.945 98 D CB 0.456 41.275 40.800 0.032 0.000 1.137 98 D HN 0.622 nan 8.370 nan 0.000 0.464 99 H N -1.303 117.850 119.070 0.138 0.000 2.543 99 H HA -0.101 4.455 4.556 -0.000 0.000 0.286 99 H C 1.667 177.086 175.328 0.152 0.000 1.037 99 H CA 0.757 56.875 56.048 0.116 0.000 1.250 99 H CB 0.300 30.140 29.762 0.129 0.000 1.373 99 H HN 0.476 nan 8.280 nan 0.000 0.580 100 S N 0.443 116.315 115.700 0.286 0.000 2.507 100 S HA -0.125 4.345 4.470 0.000 0.000 0.235 100 S C 1.977 176.672 174.600 0.158 0.000 0.988 100 S CA 0.836 59.153 58.200 0.195 0.000 0.944 100 S CB -0.710 62.571 63.200 0.136 0.000 0.762 100 S HN 0.658 nan 8.310 nan 0.000 0.526 101 I N -1.166 119.498 120.570 0.157 0.000 3.111 101 I HA 0.240 4.410 4.170 0.000 0.000 0.272 101 I C 2.315 178.514 176.117 0.137 0.000 1.268 101 I CA 0.678 62.047 61.300 0.115 0.000 1.467 101 I CB -0.657 37.391 38.000 0.080 0.000 1.087 101 I HN 0.265 nan 8.210 nan 0.000 0.467 102 A N 2.371 125.324 122.820 0.222 0.000 1.978 102 A HA -0.124 4.196 4.320 0.000 0.000 0.220 102 A C 2.284 179.971 177.584 0.171 0.000 1.170 102 A CA 1.763 53.949 52.037 0.249 0.000 0.636 102 A CB -0.860 18.396 19.000 0.427 0.000 0.810 102 A HN 0.571 nan 8.150 nan 0.000 0.448 103 I N -0.451 120.205 120.570 0.145 0.000 2.194 103 I HA -0.266 3.904 4.170 0.000 0.000 0.246 103 I C 2.646 178.786 176.117 0.038 0.000 1.093 103 I CA 1.387 62.732 61.300 0.075 0.000 1.355 103 I CB -0.587 37.447 38.000 0.055 0.000 1.046 103 I HN 0.418 nan 8.210 nan 0.000 0.413 104 G N -0.237 108.592 108.800 0.047 0.000 2.408 104 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 104 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 104 G C 1.634 176.552 174.900 0.030 0.000 1.156 104 G CA 1.028 46.149 45.100 0.035 0.000 0.793 104 G HN 0.273 nan 8.290 nan 0.000 0.535 105 T N 1.651 116.219 114.554 0.023 0.000 2.674 105 T HA -0.067 4.283 4.350 0.000 0.000 0.265 105 T C 2.402 177.042 174.700 -0.099 0.000 1.039 105 T CA 0.937 63.022 62.100 -0.025 0.000 1.150 105 T CB -0.278 68.579 68.868 -0.019 0.000 0.864 105 T HN 0.116 nan 8.240 nan 0.000 0.427 106 L N 0.715 121.867 121.223 -0.119 0.000 2.131 106 L HA -0.056 4.284 4.340 0.000 0.000 0.210 106 L C 2.951 179.833 176.870 0.019 0.000 1.092 106 L CA 0.940 55.713 54.840 -0.111 0.000 0.759 106 L CB -0.584 41.453 42.059 -0.036 0.000 0.903 106 L HN 0.260 nan 8.230 nan 0.000 0.435 107 A N -0.076 122.755 122.820 0.019 0.000 1.969 107 A HA -0.082 4.238 4.320 0.000 0.000 0.218 107 A C 2.286 180.009 177.584 0.231 0.000 1.169 107 A CA 1.617 53.683 52.037 0.049 0.000 0.635 107 A CB -0.822 18.165 19.000 -0.021 0.000 0.810 107 A HN 0.441 nan 8.150 nan 0.000 0.445 108 G N -1.584 107.315 108.800 0.164 0.000 2.744 108 G HA2 0.216 4.176 3.960 0.000 0.000 0.211 108 G HA3 0.216 4.176 3.960 0.000 0.000 0.211 108 G C 1.206 176.276 174.900 0.283 0.000 1.146 108 G CA 0.983 46.207 45.100 0.206 0.000 0.787 108 G HN 0.280 nan 8.290 nan 0.000 0.534 109 V N 0.916 120.964 119.914 0.224 0.000 2.521 109 V HA 0.143 4.263 4.120 0.000 0.000 0.239 109 V C 3.132 179.477 176.094 0.418 0.000 1.053 109 V CA 1.355 63.817 62.300 0.271 0.000 1.073 109 V CB -0.351 31.495 31.823 0.039 0.000 0.746 109 V HN 0.342 nan 8.190 nan 0.000 0.476 110 A N 1.873 124.876 122.820 0.304 0.000 1.903 110 A HA -0.333 3.987 4.320 0.000 0.000 0.219 110 A C 2.150 179.911 177.584 0.294 0.000 1.191 110 A CA 2.751 54.986 52.037 0.329 0.000 0.638 110 A CB -0.690 18.501 19.000 0.317 0.000 0.823 110 A HN 0.758 nan 8.150 nan 0.000 0.451 111 K N -1.079 119.396 120.400 0.126 0.000 2.362 111 K HA -0.197 4.123 4.320 0.000 0.000 0.202 111 K C 1.178 177.595 176.600 -0.305 0.000 1.045 111 K CA 1.811 57.893 56.287 -0.342 0.000 0.936 111 K CB -0.544 31.534 32.500 -0.703 0.000 0.747 111 K HN 0.720 nan 8.250 nan 0.000 0.467 112 H N -1.044 118.036 119.070 0.016 0.000 2.529 112 H HA 0.140 4.696 4.556 -0.000 0.000 0.277 112 H C -0.495 174.590 175.328 -0.406 0.000 1.004 112 H CA 0.102 56.052 56.048 -0.164 0.000 1.167 112 H CB 0.089 29.733 29.762 -0.198 0.000 1.445 112 H HN 0.148 nan 8.280 nan 0.000 0.554 113 Y N 0.164 120.515 120.300 0.084 0.000 2.477 113 Y HA 0.139 4.689 4.550 0.000 0.000 0.347 113 Y C 1.108 177.035 175.900 0.044 0.000 0.981 113 Y CA -1.032 57.107 58.100 0.065 0.000 1.033 113 Y CB 1.631 40.136 38.460 0.076 0.000 1.245 113 Y HN -0.170 nan 8.280 nan 0.000 0.455 114 E N 1.711 122.008 120.200 0.162 0.000 2.072 114 E HA -0.062 4.288 4.350 0.000 0.000 0.191 114 E C -0.059 176.628 176.600 0.144 0.000 0.985 114 E CA 1.143 57.608 56.400 0.110 0.000 0.801 114 E CB 0.054 29.797 29.700 0.070 0.000 0.750 114 E HN 0.552 nan 8.360 nan 0.000 0.452 115 R N 0.514 121.106 120.500 0.153 0.000 2.718 115 R HA 0.259 4.599 4.340 0.000 0.000 0.266 115 R C -0.886 175.442 176.300 0.047 0.000 1.776 115 R CA -0.429 55.739 56.100 0.113 0.000 1.567 115 R CB 0.663 30.943 30.300 -0.035 0.000 1.336 115 R HN -0.058 nan 8.270 nan 0.000 0.619 116 L N 1.597 122.898 121.223 0.130 0.000 2.410 116 L HA 0.400 4.740 4.340 0.000 0.000 0.273 116 L C 0.449 177.358 176.870 0.065 0.000 1.144 116 L CA 0.538 55.388 54.840 0.017 0.000 0.863 116 L CB 0.896 42.956 42.059 0.003 0.000 1.140 116 L HN 0.543 nan 8.230 nan 0.000 0.463 117 G N 4.140 112.944 108.800 0.007 0.000 2.502 117 G HA2 0.609 4.569 3.960 0.000 0.000 0.305 117 G HA3 0.609 4.569 3.960 0.000 0.000 0.305 117 G C -1.413 173.573 174.900 0.143 0.000 1.190 117 G CA -0.533 44.627 45.100 0.100 0.000 0.933 117 G HN 0.580 nan 8.290 nan 0.000 0.503 118 V N 0.667 120.705 119.914 0.206 0.000 2.668 118 V HA 0.337 4.457 4.120 0.000 0.000 0.304 118 V C -0.562 175.679 176.094 0.244 0.000 1.071 118 V CA -0.461 61.990 62.300 0.251 0.000 0.894 118 V CB 1.837 33.870 31.823 0.349 0.000 1.008 118 V HN 0.639 nan 8.190 nan 0.000 0.425 119 I N 4.225 124.904 120.570 0.181 0.000 2.328 119 I HA 0.298 4.468 4.170 0.000 0.000 0.287 119 I C -0.685 175.563 176.117 0.219 0.000 1.012 119 I CA -0.203 61.203 61.300 0.177 0.000 1.195 119 I CB 1.105 39.158 38.000 0.089 0.000 1.350 119 I HN 0.639 nan 8.210 nan 0.000 0.464 120 W N 8.220 129.567 121.300 0.078 0.000 2.298 120 W HA 0.240 4.900 4.660 -0.000 0.000 0.327 120 W C -1.219 175.369 176.519 0.115 0.000 0.988 120 W CA -0.742 56.657 57.345 0.091 0.000 1.448 120 W CB 0.987 30.484 29.460 0.061 0.000 1.243 120 W HN 0.421 nan 8.180 nan 0.000 0.388 121 Y N 5.735 125.999 120.300 -0.060 0.000 2.504 121 Y HA 0.190 4.740 4.550 0.000 0.000 0.351 121 Y C -0.115 175.753 175.900 -0.053 0.000 0.988 121 Y CA 1.157 59.220 58.100 -0.062 0.000 1.239 121 Y CB 0.047 38.410 38.460 -0.163 0.000 1.128 121 Y HN 0.283 nan 8.280 nan 0.000 0.525 122 D N 2.400 122.822 120.400 0.037 0.000 2.694 122 D HA 0.299 4.939 4.640 0.000 0.000 0.260 122 D C -0.289 176.015 176.300 0.006 0.000 1.250 122 D CA -0.013 54.052 54.000 0.109 0.000 0.763 122 D CB 1.844 42.843 40.800 0.331 0.000 1.311 122 D HN 0.467 nan 8.370 nan 0.000 0.420 123 A N 0.868 123.650 122.820 -0.064 0.000 2.072 123 A HA 0.118 4.438 4.320 0.000 0.000 0.216 123 A C 0.398 177.761 177.584 -0.368 0.000 1.156 123 A CA 1.107 52.980 52.037 -0.275 0.000 0.701 123 A CB -0.284 18.454 19.000 -0.437 0.000 0.816 123 A HN 0.548 nan 8.150 nan 0.000 0.458 124 H N -3.523 115.594 119.070 0.078 0.000 2.693 124 H HA 0.560 5.116 4.556 -0.000 0.000 0.348 124 H C 1.413 176.783 175.328 0.070 0.000 1.222 124 H CA -0.073 56.005 56.048 0.049 0.000 1.270 124 H CB 1.331 31.107 29.762 0.022 0.000 1.798 124 H HN 0.045 nan 8.280 nan 0.000 0.592 125 G N -1.035 107.825 108.800 0.100 0.000 2.656 125 G HA2 -0.045 3.915 3.960 0.000 0.000 0.211 125 G HA3 -0.045 3.915 3.960 0.000 0.000 0.211 125 G C -0.300 174.440 174.900 -0.266 0.000 1.137 125 G CA 0.168 45.218 45.100 -0.083 0.000 0.802 125 G HN 0.767 nan 8.290 nan 0.000 0.527 126 D N -0.759 119.538 120.400 -0.171 0.000 2.837 126 D HA -0.160 4.480 4.640 0.000 0.000 0.230 126 D C 1.194 177.234 176.300 -0.434 0.000 1.152 126 D CA 1.185 55.028 54.000 -0.262 0.000 0.736 126 D CB -1.625 39.089 40.800 -0.144 0.000 1.084 126 D HN 0.602 nan 8.370 nan 0.000 0.429 127 V N -2.795 116.838 119.914 -0.468 0.000 2.887 127 V HA 0.337 4.457 4.120 0.000 0.000 0.370 127 V C 0.625 176.330 176.094 -0.648 0.000 1.322 127 V CA -0.828 61.038 62.300 -0.724 0.000 1.267 127 V CB 0.556 31.786 31.823 -0.987 0.000 1.344 127 V HN -0.056 nan 8.190 nan 0.000 0.573 128 N N 2.243 120.721 118.700 -0.370 0.000 2.476 128 N HA 0.665 5.405 4.740 0.000 0.000 0.275 128 N C 0.346 175.750 175.510 -0.176 0.000 1.190 128 N CA 0.470 53.377 53.050 -0.238 0.000 0.977 128 N CB 2.108 40.507 38.487 -0.147 0.000 1.200 128 N HN 0.761 nan 8.380 nan 0.000 0.515 129 T N -3.651 110.848 114.554 -0.093 0.000 2.888 129 T HA 0.621 4.971 4.350 0.000 0.000 0.288 129 T C 1.027 175.726 174.700 -0.001 0.000 1.063 129 T CA -0.553 61.534 62.100 -0.022 0.000 1.010 129 T CB 1.172 70.056 68.868 0.028 0.000 1.214 129 T HN 0.310 nan 8.240 nan 0.000 0.533 130 A N 0.107 122.945 122.820 0.030 0.000 2.024 130 A HA -0.042 4.278 4.320 0.000 0.000 0.220 130 A C 1.993 179.591 177.584 0.024 0.000 1.164 130 A CA 1.817 53.874 52.037 0.033 0.000 0.643 130 A CB -1.050 17.987 19.000 0.061 0.000 0.806 130 A HN 0.886 nan 8.150 nan 0.000 0.451 131 E N -0.761 119.455 120.200 0.026 0.000 2.076 131 E HA -0.070 4.280 4.350 0.000 0.000 0.190 131 E C 2.229 178.834 176.600 0.009 0.000 0.979 131 E CA 1.700 58.113 56.400 0.021 0.000 0.807 131 E CB -0.296 29.421 29.700 0.029 0.000 0.761 131 E HN 0.785 nan 8.360 nan 0.000 0.454 132 T N -2.608 111.946 114.554 -0.001 0.000 3.057 132 T HA 0.113 4.463 4.350 0.000 0.000 0.254 132 T C 1.191 175.876 174.700 -0.024 0.000 1.094 132 T CA -0.008 62.084 62.100 -0.014 0.000 1.088 132 T CB 0.081 68.932 68.868 -0.028 0.000 0.934 132 T HN -0.010 nan 8.240 nan 0.000 0.497 133 S N 3.622 119.308 115.700 -0.024 0.000 2.525 133 S HA 0.201 4.671 4.470 0.000 0.000 0.285 133 S C -0.914 173.679 174.600 -0.010 0.000 1.283 133 S CA -1.142 57.043 58.200 -0.024 0.000 1.072 133 S CB 0.859 64.048 63.200 -0.018 0.000 0.867 133 S HN 0.310 nan 8.310 nan 0.000 0.492 134 P HA 0.078 nan 4.420 nan 0.000 0.245 134 P C 0.758 178.062 177.300 0.007 0.000 1.203 134 P CA 0.325 63.425 63.100 -0.000 0.000 0.792 134 P CB 0.211 31.911 31.700 -0.001 0.000 0.997 135 S N -2.010 113.695 115.700 0.009 0.000 2.613 135 S HA 0.389 4.859 4.470 0.000 0.000 0.235 135 S C 1.681 176.293 174.600 0.019 0.000 1.073 135 S CA 0.726 58.938 58.200 0.020 0.000 0.899 135 S CB -0.619 62.603 63.200 0.037 0.000 0.818 135 S HN 0.220 nan 8.310 nan 0.000 0.484 136 G N 2.012 110.822 108.800 0.017 0.000 2.157 136 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 136 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 136 G C -0.366 174.549 174.900 0.025 0.000 0.979 136 G CA -0.038 45.071 45.100 0.014 0.000 0.650 136 G HN 0.505 nan 8.290 nan 0.000 0.529 137 N N 0.577 119.311 118.700 0.056 0.000 2.411 137 N HA 0.372 5.112 4.740 0.000 0.000 0.259 137 N C 1.754 177.354 175.510 0.151 0.000 1.103 137 N CA -0.272 52.843 53.050 0.108 0.000 0.954 137 N CB 0.811 39.420 38.487 0.203 0.000 1.085 137 N HN 0.254 nan 8.380 nan 0.000 0.485 138 I N 1.344 121.971 120.570 0.096 0.000 2.530 138 I HA -0.301 3.869 4.170 0.000 0.000 0.257 138 I C 1.883 178.087 176.117 0.145 0.000 1.179 138 I CA 1.111 62.460 61.300 0.082 0.000 1.440 138 I CB -0.342 37.682 38.000 0.041 0.000 1.087 138 I HN 0.675 nan 8.210 nan 0.000 0.440 139 H N -0.656 118.421 119.070 0.011 0.000 2.561 139 H HA 0.053 4.609 4.556 -0.000 0.000 0.278 139 H C 1.863 177.204 175.328 0.021 0.000 1.014 139 H CA 0.675 56.752 56.048 0.048 0.000 1.211 139 H CB -0.250 29.551 29.762 0.064 0.000 1.365 139 H HN 0.243 nan 8.280 nan 0.000 0.594 140 G N 0.067 108.787 108.800 -0.133 0.000 3.284 140 G HA2 0.188 4.148 3.960 0.000 0.000 0.236 140 G HA3 0.188 4.148 3.960 0.000 0.000 0.236 140 G C 0.874 175.676 174.900 -0.164 0.000 1.158 140 G CA -0.218 44.729 45.100 -0.255 0.000 0.774 140 G HN 0.444 nan 8.290 nan 0.000 0.545 141 M N 0.164 119.703 119.600 -0.101 0.000 2.249 141 M HA 0.167 4.647 4.480 0.000 0.000 0.318 141 M C -1.045 175.186 176.300 -0.115 0.000 0.930 141 M CA -0.289 54.939 55.300 -0.120 0.000 1.080 141 M CB 0.843 33.408 32.600 -0.058 0.000 1.797 141 M HN -0.086 nan 8.290 nan 0.000 0.619 142 P HA -0.203 nan 4.420 nan 0.000 0.217 142 P C 1.522 178.754 177.300 -0.114 0.000 1.151 142 P CA 1.288 64.394 63.100 0.011 0.000 0.849 142 P CB 0.123 31.937 31.700 0.191 0.000 0.787 143 L N -0.039 120.922 121.223 -0.437 0.000 2.044 143 L HA 0.043 4.383 4.340 0.000 0.000 0.205 143 L C 2.636 179.309 176.870 -0.328 0.000 1.075 143 L CA 1.936 56.370 54.840 -0.676 0.000 0.747 143 L CB -1.628 39.650 42.059 -1.301 0.000 0.903 143 L HN -0.091 nan 8.230 nan 0.000 0.435 144 A N -0.401 122.207 122.820 -0.353 0.000 1.877 144 A HA -0.110 4.210 4.320 0.000 0.000 0.216 144 A C 2.452 180.076 177.584 0.066 0.000 1.186 144 A CA 1.854 53.767 52.037 -0.207 0.000 0.620 144 A CB -1.230 17.484 19.000 -0.476 0.000 0.822 144 A HN 0.543 nan 8.150 nan 0.000 0.443 145 A N -0.576 122.234 122.820 -0.018 0.000 1.940 145 A HA -0.104 4.216 4.320 0.000 0.000 0.219 145 A C 2.400 179.983 177.584 -0.003 0.000 1.176 145 A CA 2.162 54.204 52.037 0.010 0.000 0.631 145 A CB -0.837 18.161 19.000 -0.003 0.000 0.814 145 A HN 0.457 nan 8.150 nan 0.000 0.446 146 S N -0.538 115.158 115.700 -0.007 0.000 2.453 146 S HA 0.054 4.524 4.470 0.000 0.000 0.231 146 S C 1.454 176.070 174.600 0.027 0.000 1.005 146 S CA 0.851 59.049 58.200 -0.003 0.000 0.949 146 S CB -0.267 62.949 63.200 0.026 0.000 0.774 146 S HN 0.505 nan 8.310 nan 0.000 0.510 147 L N 0.585 121.872 121.223 0.107 0.000 2.599 147 L HA 0.200 4.540 4.340 0.000 0.000 0.230 147 L C 1.594 178.502 176.870 0.064 0.000 1.141 147 L CA 0.389 55.358 54.840 0.215 0.000 0.877 147 L CB -0.248 42.094 42.059 0.471 0.000 1.009 147 L HN 0.494 nan 8.230 nan 0.000 0.447 148 G N -0.385 108.367 108.800 -0.079 0.000 2.144 148 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 148 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 148 G C -0.060 174.522 174.900 -0.529 0.000 0.988 148 G CA -0.563 44.332 45.100 -0.341 0.000 0.659 148 G HN 0.186 nan 8.290 nan 0.000 0.522 149 F N 1.054 121.035 119.950 0.051 0.000 2.347 149 F HA 0.645 5.172 4.527 0.000 0.000 0.366 149 F C 0.949 176.763 175.800 0.023 0.000 1.107 149 F CA 0.352 58.397 58.000 0.075 0.000 1.058 149 F CB 1.624 40.764 39.000 0.234 0.000 1.236 149 F HN 0.599 nan 8.300 nan 0.000 0.456 150 G N 1.127 110.003 108.800 0.126 0.000 2.352 150 G HA2 0.016 3.976 3.960 0.000 0.000 0.283 150 G HA3 0.016 3.976 3.960 0.000 0.000 0.283 150 G C -1.744 173.193 174.900 0.062 0.000 1.308 150 G CA -1.193 43.964 45.100 0.096 0.000 0.892 150 G HN 0.565 nan 8.290 nan 0.000 0.504 151 H N 2.624 121.696 119.070 0.004 0.000 2.964 151 H HA 0.176 4.732 4.556 -0.000 0.000 0.328 151 H C -0.878 174.440 175.328 -0.018 0.000 1.030 151 H CA -0.150 55.895 56.048 -0.004 0.000 1.445 151 H CB 1.769 31.530 29.762 -0.003 0.000 1.449 151 H HN 0.208 nan 8.280 nan 0.000 0.581 152 P HA -0.169 nan 4.420 nan 0.000 0.218 152 P C 1.059 178.426 177.300 0.112 0.000 1.146 152 P CA 1.634 64.710 63.100 -0.040 0.000 0.813 152 P CB 0.024 31.639 31.700 -0.140 0.000 0.778 153 A N -0.510 122.546 122.820 0.394 0.000 2.070 153 A HA -0.095 4.225 4.320 0.000 0.000 0.220 153 A C 2.315 179.957 177.584 0.097 0.000 1.159 153 A CA 1.239 53.406 52.037 0.217 0.000 0.656 153 A CB -1.209 17.867 19.000 0.127 0.000 0.800 153 A HN 0.202 nan 8.150 nan 0.000 0.453 154 L N -1.390 119.898 121.223 0.109 0.000 2.362 154 L HA -0.010 4.330 4.340 0.000 0.000 0.204 154 L C 2.736 179.607 176.870 0.001 0.000 1.060 154 L CA 1.245 56.109 54.840 0.040 0.000 0.827 154 L CB -0.543 41.542 42.059 0.043 0.000 1.027 154 L HN 0.498 nan 8.230 nan 0.000 0.474 155 T N -3.563 110.989 114.554 -0.004 0.000 2.995 155 T HA -0.090 4.260 4.350 0.000 0.000 0.269 155 T C 1.599 176.238 174.700 -0.102 0.000 1.091 155 T CA 0.612 62.675 62.100 -0.062 0.000 1.128 155 T CB -0.030 68.793 68.868 -0.075 0.000 0.891 155 T HN 0.112 nan 8.240 nan 0.000 0.492 156 Q N 0.467 120.228 119.800 -0.067 0.000 2.280 156 Q HA 0.345 4.685 4.340 0.000 0.000 0.201 156 Q C 0.455 176.409 176.000 -0.076 0.000 0.890 156 Q CA -0.220 55.538 55.803 -0.074 0.000 0.947 156 Q CB 0.040 28.759 28.738 -0.031 0.000 1.081 156 Q HN 0.530 nan 8.270 nan 0.000 0.502 157 I N 0.928 121.448 120.570 -0.083 0.000 2.775 157 I HA -0.052 4.118 4.170 0.000 0.000 0.290 157 I C 1.466 177.531 176.117 -0.086 0.000 1.203 157 I CA 1.468 62.733 61.300 -0.057 0.000 1.433 157 I CB -0.259 37.715 38.000 -0.044 0.000 1.354 157 I HN 0.469 nan 8.210 nan 0.000 0.579 158 G N 4.649 113.461 108.800 0.020 0.000 2.176 158 G HA2 -0.179 3.781 3.960 0.000 0.000 0.253 158 G HA3 -0.179 3.781 3.960 0.000 0.000 0.253 158 G C 0.964 176.015 174.900 0.253 0.000 0.979 158 G CA 0.242 45.429 45.100 0.144 0.000 0.641 158 G HN 1.713 nan 8.290 nan 0.000 0.530 159 G N -1.473 107.404 108.800 0.129 0.000 2.198 159 G HA2 0.211 4.171 3.960 0.000 0.000 0.257 159 G HA3 0.211 4.171 3.960 0.000 0.000 0.257 159 G C 0.168 175.216 174.900 0.247 0.000 1.042 159 G CA 1.346 46.533 45.100 0.145 0.000 0.791 159 G HN 2.525 nan 8.290 nan 0.000 0.502 160 Y N -2.880 117.413 120.300 -0.012 0.000 2.702 160 Y HA 0.733 5.283 4.550 0.000 0.000 0.336 160 Y C -0.436 175.453 175.900 -0.018 0.000 1.203 160 Y CA -1.241 56.848 58.100 -0.018 0.000 1.072 160 Y CB 0.622 39.071 38.460 -0.019 0.000 1.327 160 Y HN 1.188 nan 8.280 nan 0.000 0.456 161 S N 0.618 116.326 115.700 0.013 0.000 2.580 161 S HA 0.729 5.199 4.470 0.000 0.000 0.281 161 S C -3.290 171.306 174.600 -0.007 0.000 1.129 161 S CA -1.057 57.086 58.200 -0.095 0.000 0.862 161 S CB 1.305 64.421 63.200 -0.140 0.000 1.090 161 S HN 0.906 nan 8.310 nan 0.000 0.451 162 P HA 0.595 nan 4.420 nan 0.000 0.281 162 P C -0.187 177.123 177.300 0.015 0.000 1.264 162 P CA -0.586 62.481 63.100 -0.055 0.000 0.824 162 P CB 1.088 32.757 31.700 -0.052 0.000 1.092 163 K N -0.136 120.249 120.400 -0.025 0.000 2.228 163 K HA 0.177 4.497 4.320 0.000 0.000 0.202 163 K C 1.004 177.690 176.600 0.144 0.000 1.051 163 K CA 0.897 57.228 56.287 0.074 0.000 0.960 163 K CB -0.405 32.089 32.500 -0.009 0.000 0.743 163 K HN 0.577 nan 8.250 nan 0.000 0.458 164 I N -3.802 116.834 120.570 0.111 0.000 3.102 164 I HA 0.405 4.575 4.170 0.000 0.000 0.310 164 I C -1.314 174.866 176.117 0.105 0.000 1.246 164 I CA -1.307 60.078 61.300 0.141 0.000 0.979 164 I CB 2.396 40.489 38.000 0.154 0.000 1.267 164 I HN -0.326 nan 8.210 nan 0.000 0.451 165 K N 2.617 123.065 120.400 0.081 0.000 2.138 165 K HA 0.429 4.749 4.320 0.000 0.000 0.263 165 K C -2.113 174.474 176.600 -0.023 0.000 0.965 165 K CA -1.513 54.749 56.287 -0.042 0.000 0.868 165 K CB 1.990 34.324 32.500 -0.276 0.000 1.083 165 K HN 0.316 nan 8.250 nan 0.000 0.443 166 P HA -0.259 nan 4.420 nan 0.000 0.216 166 P C 0.786 178.108 177.300 0.037 0.000 1.150 166 P CA 1.284 64.398 63.100 0.023 0.000 0.843 166 P CB 0.209 31.892 31.700 -0.027 0.000 0.787 167 E N -0.849 119.332 120.200 -0.032 0.000 2.478 167 E HA -0.177 4.173 4.350 0.000 0.000 0.198 167 E C 0.535 177.303 176.600 0.280 0.000 1.046 167 E CA 1.042 57.487 56.400 0.075 0.000 0.870 167 E CB -1.036 28.645 29.700 -0.032 0.000 0.818 167 E HN 0.519 nan 8.360 nan 0.000 0.527 168 H N -0.041 119.131 119.070 0.170 0.000 2.528 168 H HA 0.338 4.894 4.556 0.000 0.000 0.282 168 H C -0.465 174.986 175.328 0.206 0.000 1.097 168 H CA -0.599 55.554 56.048 0.176 0.000 1.121 168 H CB 1.142 30.968 29.762 0.106 0.000 1.590 168 H HN -0.092 nan 8.280 nan 0.000 0.553 169 V N 1.827 121.924 119.914 0.304 0.000 2.555 169 V HA 0.293 4.413 4.120 0.000 0.000 0.302 169 V C -0.294 175.907 176.094 0.179 0.000 1.038 169 V CA -0.827 61.606 62.300 0.222 0.000 0.887 169 V CB 2.508 34.413 31.823 0.136 0.000 0.991 169 V HN -0.047 nan 8.190 nan 0.000 0.434 170 V N 5.789 125.812 119.914 0.181 0.000 2.525 170 V HA 0.469 4.589 4.120 0.000 0.000 0.299 170 V C -0.457 175.748 176.094 0.185 0.000 1.034 170 V CA -0.444 61.939 62.300 0.139 0.000 0.863 170 V CB 1.776 33.696 31.823 0.162 0.000 0.999 170 V HN 0.642 nan 8.190 nan 0.000 0.423 171 L N 5.900 127.210 121.223 0.145 0.000 2.289 171 L HA 0.634 4.974 4.340 0.000 0.000 0.285 171 L C -0.643 176.328 176.870 0.169 0.000 1.049 171 L CA -0.258 54.683 54.840 0.168 0.000 0.804 171 L CB 1.502 43.609 42.059 0.081 0.000 1.195 171 L HN 0.495 nan 8.230 nan 0.000 0.428 172 I N 2.099 122.736 120.570 0.112 0.000 2.533 172 I HA 0.430 4.600 4.170 0.000 0.000 0.290 172 I C 0.724 176.720 176.117 -0.201 0.000 1.056 172 I CA -0.358 60.933 61.300 -0.016 0.000 1.057 172 I CB 1.936 39.882 38.000 -0.089 0.000 1.240 172 I HN 0.792 nan 8.210 nan 0.000 0.423 173 G N 4.045 112.747 108.800 -0.164 0.000 2.157 173 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 173 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 173 G C 0.136 174.964 174.900 -0.119 0.000 0.979 173 G CA -0.244 44.731 45.100 -0.208 0.000 0.650 173 G HN 0.444 nan 8.290 nan 0.000 0.529 174 V N 1.282 121.161 119.914 -0.058 0.000 2.694 174 V HA 0.382 4.502 4.120 0.000 0.000 0.306 174 V C 1.485 177.546 176.094 -0.055 0.000 1.054 174 V CA 1.496 63.768 62.300 -0.047 0.000 1.161 174 V CB 1.071 32.888 31.823 -0.011 0.000 0.916 174 V HN 0.759 nan 8.190 nan 0.000 0.490 175 R N 1.525 121.974 120.500 -0.085 0.000 2.468 175 R HA 0.254 4.594 4.340 0.000 0.000 0.352 175 R C 0.086 176.344 176.300 -0.070 0.000 0.858 175 R CA 0.072 56.133 56.100 -0.066 0.000 1.108 175 R CB 0.403 30.663 30.300 -0.066 0.000 1.741 175 R HN 0.532 nan 8.270 nan 0.000 0.504 176 S N 1.540 117.188 115.700 -0.087 0.000 2.461 176 S HA 0.469 4.939 4.470 0.000 0.000 0.216 176 S C -1.132 173.485 174.600 0.027 0.000 1.201 176 S CA -0.596 57.584 58.200 -0.034 0.000 1.171 176 S CB 0.442 63.614 63.200 -0.047 0.000 1.169 176 S HN 0.268 nan 8.310 nan 0.000 0.456 177 L N 3.173 124.402 121.223 0.011 0.000 2.346 177 L HA 0.622 4.962 4.340 0.000 0.000 0.274 177 L C -0.210 176.660 176.870 0.001 0.000 1.007 177 L CA -1.013 53.831 54.840 0.006 0.000 0.818 177 L CB 1.647 43.696 42.059 -0.016 0.000 1.284 177 L HN 0.502 nan 8.230 nan 0.000 0.424 178 D N 1.520 121.914 120.400 -0.010 0.000 2.329 178 D HA 0.043 4.683 4.640 0.000 0.000 0.246 178 D C 0.778 177.066 176.300 -0.019 0.000 1.111 178 D CA -0.376 53.616 54.000 -0.014 0.000 0.941 178 D CB 1.595 42.380 40.800 -0.024 0.000 1.169 178 D HN 0.472 nan 8.370 nan 0.000 0.441 179 E N 1.396 121.587 120.200 -0.014 0.000 2.097 179 E HA -0.158 4.192 4.350 0.000 0.000 0.196 179 E C 1.957 178.549 176.600 -0.013 0.000 1.000 179 E CA 1.119 57.511 56.400 -0.014 0.000 0.804 179 E CB -0.446 29.247 29.700 -0.011 0.000 0.740 179 E HN 0.712 nan 8.360 nan 0.000 0.454 180 G N 1.128 109.919 108.800 -0.014 0.000 2.422 180 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 180 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 180 G C 1.454 176.353 174.900 -0.000 0.000 1.146 180 G CA 0.758 45.854 45.100 -0.007 0.000 0.769 180 G HN 0.304 nan 8.290 nan 0.000 0.547 181 E N 0.353 120.532 120.200 -0.035 0.000 2.072 181 E HA -0.069 4.281 4.350 0.000 0.000 0.191 181 E C 2.506 179.107 176.600 0.002 0.000 0.985 181 E CA 0.767 57.133 56.400 -0.056 0.000 0.801 181 E CB -0.075 29.567 29.700 -0.096 0.000 0.750 181 E HN 0.374 nan 8.360 nan 0.000 0.452 182 K N 1.104 121.499 120.400 -0.009 0.000 2.057 182 K HA -0.165 4.155 4.320 0.000 0.000 0.207 182 K C 2.215 178.812 176.600 -0.005 0.000 1.049 182 K CA 1.076 57.356 56.287 -0.012 0.000 0.931 182 K CB -0.063 32.423 32.500 -0.022 0.000 0.714 182 K HN -0.050 nan 8.250 nan 0.000 0.440 183 K N 0.514 120.915 120.400 0.002 0.000 2.057 183 K HA -0.163 4.157 4.320 0.000 0.000 0.206 183 K C 2.045 178.637 176.600 -0.013 0.000 1.050 183 K CA 1.162 57.441 56.287 -0.013 0.000 0.935 183 K CB -0.164 32.330 32.500 -0.011 0.000 0.715 183 K HN 0.019 nan 8.250 nan 0.000 0.439 184 F N 1.864 121.728 119.950 -0.145 0.000 2.069 184 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 184 F C 1.873 177.555 175.800 -0.198 0.000 1.113 184 F CA 1.588 59.465 58.000 -0.205 0.000 1.214 184 F CB -0.217 38.648 39.000 -0.226 0.000 0.978 184 F HN -0.031 nan 8.300 nan 0.000 0.474 185 I N -0.064 120.608 120.570 0.170 0.000 2.163 185 I HA -0.337 3.833 4.170 0.000 0.000 0.243 185 I C 2.709 178.782 176.117 -0.074 0.000 1.085 185 I CA 1.556 62.887 61.300 0.052 0.000 1.347 185 I CB -0.534 37.480 38.000 0.024 0.000 1.044 185 I HN 0.114 nan 8.210 nan 0.000 0.408 186 R N 0.825 121.281 120.500 -0.074 0.000 2.080 186 R HA -0.204 4.136 4.340 0.000 0.000 0.236 186 R C 2.189 178.413 176.300 -0.127 0.000 1.137 186 R CA 1.949 57.995 56.100 -0.091 0.000 0.943 186 R CB -0.086 30.170 30.300 -0.073 0.000 0.846 186 R HN 0.438 nan 8.270 nan 0.000 0.431 187 E N -0.329 119.766 120.200 -0.175 0.000 2.158 187 E HA -0.098 4.252 4.350 0.000 0.000 0.191 187 E C 1.614 178.044 176.600 -0.284 0.000 0.982 187 E CA 0.610 56.882 56.400 -0.214 0.000 0.823 187 E CB 0.209 29.774 29.700 -0.225 0.000 0.766 187 E HN 0.128 nan 8.360 nan 0.000 0.468 188 K N 0.029 120.176 120.400 -0.421 0.000 2.459 188 K HA 0.045 4.365 4.320 0.000 0.000 0.193 188 K C 0.980 177.448 176.600 -0.219 0.000 1.030 188 K CA 0.699 56.729 56.287 -0.429 0.000 1.026 188 K CB 0.190 32.253 32.500 -0.727 0.000 0.809 188 K HN 0.248 nan 8.250 nan 0.000 0.504 189 G N 2.535 111.235 108.800 -0.168 0.000 2.314 189 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 189 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 189 G C -0.025 174.833 174.900 -0.070 0.000 1.059 189 G CA -0.041 44.999 45.100 -0.100 0.000 0.982 189 G HN 0.295 nan 8.290 nan 0.000 0.505 190 I N -0.110 120.415 120.570 -0.075 0.000 2.441 190 I HA 0.211 4.381 4.170 0.000 0.000 0.287 190 I C 1.031 177.098 176.117 -0.083 0.000 1.049 190 I CA -0.478 60.796 61.300 -0.043 0.000 1.381 190 I CB 1.169 39.161 38.000 -0.013 0.000 1.409 190 I HN 0.106 nan 8.210 nan 0.000 0.523 191 K N 7.233 127.569 120.400 -0.107 0.000 2.416 191 K HA 0.400 4.720 4.320 0.000 0.000 0.283 191 K C -0.871 175.612 176.600 -0.196 0.000 1.037 191 K CA -0.011 56.135 56.287 -0.235 0.000 0.995 191 K CB 0.662 32.919 32.500 -0.404 0.000 0.938 191 K HN 0.565 nan 8.250 nan 0.000 0.475 192 I N 4.426 124.816 120.570 -0.300 0.000 2.607 192 I HA 0.233 4.403 4.170 0.000 0.000 0.290 192 I C -1.831 174.074 176.117 -0.353 0.000 1.129 192 I CA -0.901 60.272 61.300 -0.212 0.000 1.042 192 I CB 1.203 39.134 38.000 -0.115 0.000 1.242 192 I HN 0.632 nan 8.210 nan 0.000 0.421 193 Y N 5.983 126.256 120.300 -0.045 0.000 2.587 193 Y HA 0.320 4.870 4.550 -0.000 0.000 0.328 193 Y C 0.929 176.803 175.900 -0.044 0.000 0.980 193 Y CA -0.544 57.531 58.100 -0.042 0.000 1.272 193 Y CB 1.462 39.890 38.460 -0.053 0.000 1.094 193 Y HN 0.584 nan 8.280 nan 0.000 0.503 194 T N -1.153 113.447 114.554 0.077 0.000 2.732 194 T HA 0.088 4.438 4.350 0.000 0.000 0.287 194 T C 1.462 176.196 174.700 0.057 0.000 0.993 194 T CA -0.783 61.345 62.100 0.047 0.000 0.966 194 T CB 0.692 69.581 68.868 0.036 0.000 1.047 194 T HN 0.515 nan 8.240 nan 0.000 0.527 195 M N 0.106 119.722 119.600 0.026 0.000 2.346 195 M HA -0.064 4.416 4.480 0.000 0.000 0.263 195 M C 1.971 178.292 176.300 0.035 0.000 1.064 195 M CA 1.542 56.850 55.300 0.012 0.000 1.083 195 M CB -1.855 30.743 32.600 -0.004 0.000 1.399 195 M HN 0.963 nan 8.290 nan 0.000 0.435 196 H N 0.599 119.668 119.070 -0.002 0.000 2.326 196 H HA -0.123 4.433 4.556 0.000 0.000 0.301 196 H C 1.684 177.023 175.328 0.019 0.000 1.081 196 H CA 2.228 58.277 56.048 0.002 0.000 1.334 196 H CB 0.207 29.966 29.762 -0.005 0.000 1.385 196 H HN 0.273 nan 8.280 nan 0.000 0.504 197 E N -0.368 119.839 120.200 0.011 0.000 2.152 197 E HA -0.067 4.283 4.350 0.000 0.000 0.192 197 E C 2.405 179.002 176.600 -0.004 0.000 0.983 197 E CA 1.013 57.426 56.400 0.021 0.000 0.818 197 E CB -0.017 29.814 29.700 0.220 0.000 0.758 197 E HN 0.324 nan 8.360 nan 0.000 0.467 198 V N 1.334 121.245 119.914 -0.005 0.000 2.427 198 V HA -0.211 3.909 4.120 0.000 0.000 0.248 198 V C 1.511 177.565 176.094 -0.066 0.000 1.051 198 V CA 1.792 64.067 62.300 -0.042 0.000 1.048 198 V CB -0.351 31.442 31.823 -0.049 0.000 0.666 198 V HN 0.218 nan 8.190 nan 0.000 0.456 199 D N -0.431 119.916 120.400 -0.089 0.000 2.183 199 D HA -0.100 4.540 4.640 0.000 0.000 0.203 199 D C 2.344 178.568 176.300 -0.127 0.000 0.969 199 D CA 1.000 54.943 54.000 -0.095 0.000 0.842 199 D CB -0.020 40.726 40.800 -0.090 0.000 0.957 199 D HN 0.311 nan 8.370 nan 0.000 0.484 200 R N -0.003 120.372 120.500 -0.208 0.000 2.066 200 R HA 0.094 4.434 4.340 0.000 0.000 0.224 200 R C 2.282 178.525 176.300 -0.095 0.000 1.122 200 R CA 0.508 56.492 56.100 -0.194 0.000 0.974 200 R CB 0.094 30.187 30.300 -0.345 0.000 0.871 200 R HN 0.127 nan 8.270 nan 0.000 0.435 201 L N -0.780 120.401 121.223 -0.070 0.000 2.298 201 L HA 0.288 4.628 4.340 0.000 0.000 0.209 201 L C 0.711 177.557 176.870 -0.040 0.000 1.084 201 L CA 0.368 55.188 54.840 -0.033 0.000 0.816 201 L CB -0.018 42.042 42.059 0.001 0.000 0.967 201 L HN 0.438 nan 8.230 nan 0.000 0.460 202 G N 0.031 108.800 108.800 -0.052 0.000 2.785 202 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 202 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 202 G C -0.012 174.848 174.900 -0.066 0.000 1.155 202 G CA -0.080 44.991 45.100 -0.048 0.000 0.760 202 G HN 0.002 nan 8.290 nan 0.000 0.624 203 M N 1.661 121.226 119.600 -0.058 0.000 2.144 203 M HA -0.061 4.419 4.480 0.000 0.000 0.260 203 M C 2.590 178.845 176.300 -0.075 0.000 1.067 203 M CA 3.375 58.633 55.300 -0.070 0.000 1.095 203 M CB -0.982 31.599 32.600 -0.032 0.000 1.365 203 M HN 0.831 nan 8.290 nan 0.000 0.406 204 T N -0.292 114.231 114.554 -0.051 0.000 2.652 204 T HA -0.224 4.126 4.350 0.000 0.000 0.267 204 T C 1.821 176.485 174.700 -0.060 0.000 1.039 204 T CA 2.019 64.092 62.100 -0.044 0.000 1.153 204 T CB -0.400 68.452 68.868 -0.027 0.000 0.863 204 T HN 0.446 nan 8.240 nan 0.000 0.428 205 R N 0.784 121.246 120.500 -0.063 0.000 2.092 205 R HA -0.024 4.316 4.340 0.000 0.000 0.231 205 R C 2.230 178.452 176.300 -0.130 0.000 1.119 205 R CA 1.052 57.115 56.100 -0.062 0.000 0.970 205 R CB -0.836 29.444 30.300 -0.035 0.000 0.864 205 R HN 0.237 nan 8.270 nan 0.000 0.440 206 V N 0.576 120.351 119.914 -0.232 0.000 2.343 206 V HA -0.253 3.867 4.120 0.000 0.000 0.247 206 V C 2.252 178.084 176.094 -0.436 0.000 1.051 206 V CA 1.688 63.659 62.300 -0.548 0.000 1.036 206 V CB -0.368 31.093 31.823 -0.604 0.000 0.654 206 V HN 0.358 nan 8.190 nan 0.000 0.451 207 M N -0.793 118.674 119.600 -0.221 0.000 2.200 207 M HA -0.074 4.406 4.480 0.000 0.000 0.265 207 M C 2.114 178.373 176.300 -0.069 0.000 1.066 207 M CA 1.353 56.581 55.300 -0.121 0.000 1.127 207 M CB -1.137 31.424 32.600 -0.065 0.000 1.379 207 M HN 0.417 nan 8.290 nan 0.000 0.420 208 E N 0.336 120.501 120.200 -0.058 0.000 2.051 208 E HA -0.202 4.148 4.350 0.000 0.000 0.192 208 E C 1.969 178.577 176.600 0.013 0.000 0.991 208 E CA 1.314 57.706 56.400 -0.014 0.000 0.799 208 E CB -0.066 29.628 29.700 -0.009 0.000 0.748 208 E HN 0.564 nan 8.360 nan 0.000 0.449 209 E N -0.075 120.125 120.200 0.000 0.000 2.077 209 E HA -0.149 4.201 4.350 0.000 0.000 0.193 209 E C 2.160 178.832 176.600 0.120 0.000 0.989 209 E CA 1.357 57.800 56.400 0.073 0.000 0.800 209 E CB -0.040 29.725 29.700 0.109 0.000 0.746 209 E HN 0.156 nan 8.360 nan 0.000 0.452 210 T N 1.181 115.760 114.554 0.041 0.000 2.737 210 T HA -0.101 4.249 4.350 0.000 0.000 0.265 210 T C 1.958 176.747 174.700 0.148 0.000 1.038 210 T CA 0.860 63.022 62.100 0.103 0.000 1.144 210 T CB -0.133 68.741 68.868 0.011 0.000 0.866 210 T HN 0.094 nan 8.240 nan 0.000 0.434 211 I N 1.137 121.758 120.570 0.084 0.000 2.252 211 I HA -0.140 4.030 4.170 0.000 0.000 0.245 211 I C 2.839 179.013 176.117 0.095 0.000 1.102 211 I CA 0.983 62.330 61.300 0.078 0.000 1.385 211 I CB -0.401 37.623 38.000 0.040 0.000 1.064 211 I HN 0.182 nan 8.210 nan 0.000 0.414 212 A N 0.199 123.082 122.820 0.104 0.000 1.873 212 A HA -0.275 4.045 4.320 0.000 0.000 0.215 212 A C 2.287 179.952 177.584 0.135 0.000 1.186 212 A CA 1.469 53.567 52.037 0.101 0.000 0.616 212 A CB -1.042 18.016 19.000 0.095 0.000 0.823 212 A HN 0.492 nan 8.150 nan 0.000 0.442 213 Y N 0.547 120.882 120.300 0.059 0.000 2.070 213 Y HA -0.229 4.321 4.550 0.000 0.000 0.280 213 Y C 2.053 177.988 175.900 0.059 0.000 1.148 213 Y CA 2.189 60.331 58.100 0.070 0.000 1.125 213 Y CB -0.351 38.169 38.460 0.101 0.000 0.975 213 Y HN 0.214 nan 8.280 nan 0.000 0.492 214 L N 0.290 121.640 121.223 0.211 0.000 2.056 214 L HA -0.222 4.118 4.340 0.000 0.000 0.207 214 L C 2.616 179.470 176.870 -0.027 0.000 1.078 214 L CA 1.809 56.692 54.840 0.071 0.000 0.749 214 L CB -0.633 41.517 42.059 0.151 0.000 0.901 214 L HN 0.183 nan 8.230 nan 0.000 0.433 215 K N 0.461 120.870 120.400 0.015 0.000 2.152 215 K HA -0.251 4.069 4.320 0.000 0.000 0.206 215 K C 1.902 178.484 176.600 -0.030 0.000 1.048 215 K CA 1.489 57.776 56.287 0.000 0.000 0.933 215 K CB 0.026 32.541 32.500 0.024 0.000 0.721 215 K HN 0.284 nan 8.250 nan 0.000 0.447 216 E N 0.423 120.591 120.200 -0.053 0.000 2.481 216 E HA -0.099 4.251 4.350 0.000 0.000 0.195 216 E C 0.818 177.353 176.600 -0.108 0.000 1.047 216 E CA 0.343 56.702 56.400 -0.068 0.000 0.867 216 E CB 0.305 29.966 29.700 -0.066 0.000 0.858 216 E HN 0.343 nan 8.360 nan 0.000 0.513 217 R N -0.505 119.898 120.500 -0.161 0.000 2.518 217 R HA 0.111 4.451 4.340 0.000 0.000 0.419 217 R C -0.348 175.761 176.300 -0.318 0.000 0.902 217 R CA -0.023 55.961 56.100 -0.194 0.000 1.146 217 R CB 0.197 30.380 30.300 -0.196 0.000 1.652 217 R HN -0.015 nan 8.270 nan 0.000 0.555 218 T N -1.633 112.780 114.554 -0.234 0.000 2.901 218 T HA 0.328 4.678 4.350 0.000 0.000 0.293 218 T C -0.228 174.432 174.700 -0.067 0.000 1.084 218 T CA -0.462 61.498 62.100 -0.233 0.000 1.008 218 T CB 2.107 70.843 68.868 -0.219 0.000 1.170 218 T HN 0.105 nan 8.240 nan 0.000 0.509 219 D N -1.168 119.240 120.400 0.013 0.000 2.469 219 D HA 0.368 5.008 4.640 0.000 0.000 0.215 219 D C 0.629 177.068 176.300 0.233 0.000 1.154 219 D CA -0.256 53.821 54.000 0.127 0.000 0.832 219 D CB 0.239 41.138 40.800 0.164 0.000 1.008 219 D HN 1.056 nan 8.370 nan 0.000 0.506 220 G N -0.682 108.138 108.800 0.032 0.000 2.596 220 G HA2 0.459 4.419 3.960 0.000 0.000 0.296 220 G HA3 0.459 4.419 3.960 0.000 0.000 0.296 220 G C -1.980 172.777 174.900 -0.238 0.000 1.513 220 G CA -0.639 44.336 45.100 -0.209 0.000 0.851 220 G HN 0.036 nan 8.290 nan 0.000 0.548 221 V N 1.591 121.409 119.914 -0.160 0.000 2.577 221 V HA 0.482 4.602 4.120 0.000 0.000 0.303 221 V C -0.633 175.440 176.094 -0.035 0.000 1.042 221 V CA -0.860 61.401 62.300 -0.064 0.000 0.872 221 V CB 1.659 33.481 31.823 -0.002 0.000 0.998 221 V HN 1.004 nan 8.190 nan 0.000 0.423 222 H N 4.683 123.698 119.070 -0.093 0.000 2.517 222 H HA 0.625 5.181 4.556 -0.000 0.000 0.317 222 H C -0.817 174.495 175.328 -0.027 0.000 1.080 222 H CA -0.541 55.461 56.048 -0.076 0.000 1.301 222 H CB 1.496 31.226 29.762 -0.054 0.000 1.425 222 H HN 0.573 nan 8.280 nan 0.000 0.471 223 L N 4.723 125.585 121.223 -0.603 0.000 2.255 223 L HA 0.335 4.675 4.340 0.000 0.000 0.289 223 L C -0.450 175.916 176.870 -0.839 0.000 1.046 223 L CA 0.179 54.697 54.840 -0.537 0.000 0.816 223 L CB 0.978 42.827 42.059 -0.349 0.000 1.197 223 L HN 0.611 nan 8.230 nan 0.000 0.427 224 S N 6.157 121.470 115.700 -0.645 0.000 2.512 224 S HA 0.418 4.888 4.470 0.000 0.000 0.291 224 S C -0.562 173.663 174.600 -0.626 0.000 1.151 224 S CA -0.586 57.242 58.200 -0.619 0.000 1.120 224 S CB -0.198 62.642 63.200 -0.601 0.000 1.029 224 S HN 0.659 nan 8.310 nan 0.000 0.485 225 L N 4.794 125.572 121.223 -0.741 0.000 2.255 225 L HA 0.498 4.838 4.340 0.000 0.000 0.289 225 L C -0.502 176.029 176.870 -0.567 0.000 1.046 225 L CA -0.426 54.004 54.840 -0.685 0.000 0.816 225 L CB 0.763 42.173 42.059 -1.081 0.000 1.197 225 L HN 0.446 nan 8.230 nan 0.000 0.427 226 D N 4.496 124.689 120.400 -0.344 0.000 2.274 226 D HA 0.093 4.733 4.640 0.000 0.000 0.239 226 D C 1.043 177.318 176.300 -0.042 0.000 1.104 226 D CA -0.441 53.404 54.000 -0.258 0.000 0.840 226 D CB 1.450 42.189 40.800 -0.100 0.000 1.100 226 D HN 0.420 nan 8.370 nan 0.000 0.477 227 L N 3.355 124.564 121.223 -0.023 0.000 2.187 227 L HA -0.168 4.172 4.340 0.000 0.000 0.213 227 L C 1.507 178.428 176.870 0.084 0.000 1.100 227 L CA 1.452 56.324 54.840 0.054 0.000 0.765 227 L CB -1.028 41.067 42.059 0.060 0.000 0.904 227 L HN 0.599 nan 8.230 nan 0.000 0.437 228 D N -1.393 119.061 120.400 0.091 0.000 2.392 228 D HA -0.098 4.542 4.640 0.000 0.000 0.228 228 D C 1.904 178.243 176.300 0.065 0.000 1.003 228 D CA 0.860 54.921 54.000 0.102 0.000 0.917 228 D CB -0.503 40.398 40.800 0.168 0.000 0.890 228 D HN 0.208 nan 8.370 nan 0.000 0.532 229 G N -0.357 108.491 108.800 0.080 0.000 2.572 229 G HA2 0.067 4.027 3.960 0.000 0.000 0.216 229 G HA3 0.067 4.027 3.960 0.000 0.000 0.216 229 G C 0.514 175.433 174.900 0.032 0.000 1.133 229 G CA 0.037 45.150 45.100 0.022 0.000 0.791 229 G HN 0.219 nan 8.290 nan 0.000 0.538 230 L N 0.131 121.415 121.223 0.102 0.000 2.421 230 L HA 0.358 4.698 4.340 0.000 0.000 0.263 230 L C 0.140 177.047 176.870 0.062 0.000 1.122 230 L CA -0.645 54.256 54.840 0.102 0.000 0.804 230 L CB 1.311 43.450 42.059 0.133 0.000 1.150 230 L HN -0.009 nan 8.230 nan 0.000 0.457 231 D N 1.201 121.635 120.400 0.057 0.000 2.443 231 D HA 0.055 4.695 4.640 0.000 0.000 0.239 231 D C -1.744 174.585 176.300 0.048 0.000 1.136 231 D CA -0.844 53.181 54.000 0.041 0.000 0.879 231 D CB 1.087 41.911 40.800 0.040 0.000 1.195 231 D HN 0.270 nan 8.370 nan 0.000 0.443 232 P HA -0.143 nan 4.420 nan 0.000 0.223 232 P C 0.853 178.174 177.300 0.035 0.000 1.144 232 P CA 0.970 64.095 63.100 0.040 0.000 0.783 232 P CB 0.062 31.783 31.700 0.036 0.000 0.771 233 S N -2.073 113.646 115.700 0.033 0.000 2.436 233 S HA -0.067 4.403 4.470 0.000 0.000 0.228 233 S C 1.582 176.197 174.600 0.025 0.000 1.014 233 S CA 0.886 59.100 58.200 0.024 0.000 0.950 233 S CB -0.687 62.525 63.200 0.021 0.000 0.784 233 S HN 0.091 nan 8.310 nan 0.000 0.504 234 D N 1.838 122.265 120.400 0.045 0.000 2.262 234 D HA 0.269 4.909 4.640 0.000 0.000 0.212 234 D C 0.677 177.016 176.300 0.065 0.000 0.964 234 D CA 0.967 55.002 54.000 0.059 0.000 0.875 234 D CB 0.226 41.098 40.800 0.120 0.000 0.996 234 D HN 0.523 nan 8.370 nan 0.000 0.497 235 A N 1.897 124.757 122.820 0.068 0.000 3.105 235 A HA 0.322 4.642 4.320 0.000 0.000 0.336 235 A C -1.780 175.836 177.584 0.053 0.000 1.042 235 A CA -0.983 51.094 52.037 0.067 0.000 0.851 235 A CB 0.965 20.015 19.000 0.083 0.000 1.068 235 A HN -0.112 nan 8.150 nan 0.000 0.477 236 P HA -0.105 nan 4.420 nan 0.000 0.217 236 P C 1.140 178.463 177.300 0.039 0.000 1.150 236 P CA 1.434 64.555 63.100 0.036 0.000 0.832 236 P CB 0.025 31.740 31.700 0.026 0.000 0.787 237 G N 1.320 110.143 108.800 0.038 0.000 3.090 237 G HA2 0.349 4.309 3.960 0.000 0.000 0.259 237 G HA3 0.349 4.309 3.960 0.000 0.000 0.259 237 G C 0.145 175.071 174.900 0.044 0.000 0.797 237 G CA -0.089 45.033 45.100 0.037 0.000 2.032 237 G HN 0.316 nan 8.290 nan 0.000 0.614 238 V N -1.689 118.256 119.914 0.052 0.000 2.925 238 V HA 0.857 4.977 4.120 0.000 0.000 0.311 238 V C 0.974 177.109 176.094 0.068 0.000 1.104 238 V CA -0.174 62.165 62.300 0.065 0.000 0.954 238 V CB 1.559 33.434 31.823 0.086 0.000 1.022 238 V HN 0.226 nan 8.190 nan 0.000 0.427 239 G N 1.865 110.708 108.800 0.072 0.000 2.403 239 G HA2 0.103 4.063 3.960 0.000 0.000 0.216 239 G HA3 0.103 4.063 3.960 0.000 0.000 0.216 239 G C 0.740 175.695 174.900 0.092 0.000 1.154 239 G CA 1.146 46.283 45.100 0.063 0.000 0.784 239 G HN 1.419 nan 8.290 nan 0.000 0.538 240 T N 0.060 114.700 114.554 0.144 0.000 3.427 240 T HA 0.535 4.885 4.350 0.000 0.000 0.306 240 T C -2.680 172.156 174.700 0.226 0.000 1.733 240 T CA -1.793 60.412 62.100 0.175 0.000 1.599 240 T CB 2.061 71.025 68.868 0.161 0.000 0.964 240 T HN 0.056 nan 8.240 nan 0.000 0.701 241 P HA 0.436 nan 4.420 nan 0.000 0.272 241 P C -0.763 176.591 177.300 0.089 0.000 1.230 241 P CA -0.388 62.778 63.100 0.110 0.000 0.788 241 P CB 1.388 33.133 31.700 0.075 0.000 0.949 242 V N 3.171 123.109 119.914 0.039 0.000 2.668 242 V HA 0.258 4.378 4.120 0.000 0.000 0.304 242 V C 0.672 176.765 176.094 -0.003 0.000 1.071 242 V CA -0.913 61.389 62.300 0.004 0.000 0.894 242 V CB 1.534 33.314 31.823 -0.072 0.000 1.008 242 V HN 0.543 nan 8.190 nan 0.000 0.425 243 I N 1.311 121.884 120.570 0.005 0.000 3.060 243 I HA 0.685 4.855 4.170 0.000 0.000 0.285 243 I C 1.073 177.188 176.117 -0.003 0.000 1.190 243 I CA 0.661 61.964 61.300 0.006 0.000 1.363 243 I CB 0.455 38.461 38.000 0.011 0.000 1.396 243 I HN 1.003 nan 8.210 nan 0.000 0.607 244 G N 2.663 111.464 108.800 0.002 0.000 2.289 244 G HA2 -0.046 3.914 3.960 0.000 0.000 0.280 244 G HA3 -0.046 3.914 3.960 0.000 0.000 0.280 244 G C 0.099 174.993 174.900 -0.010 0.000 1.089 244 G CA 0.030 45.130 45.100 -0.001 0.000 0.939 244 G HN 1.385 nan 8.290 nan 0.000 0.499 245 G N -1.276 107.521 108.800 -0.006 0.000 2.613 245 G HA2 0.743 4.703 3.960 0.000 0.000 0.303 245 G HA3 0.743 4.703 3.960 0.000 0.000 0.303 245 G C 0.457 175.355 174.900 -0.004 0.000 1.312 245 G CA -1.244 43.847 45.100 -0.016 0.000 1.036 245 G HN 0.686 nan 8.290 nan 0.000 0.513 246 L N 0.618 121.832 121.223 -0.014 0.000 2.461 246 L HA 0.255 4.595 4.340 0.000 0.000 0.272 246 L C 1.535 178.444 176.870 0.064 0.000 1.197 246 L CA -0.415 54.431 54.840 0.009 0.000 0.836 246 L CB 0.618 42.670 42.059 -0.011 0.000 1.105 246 L HN 0.714 nan 8.230 nan 0.000 0.477 247 T N -1.632 112.968 114.554 0.077 0.000 2.824 247 T HA 0.088 4.438 4.350 0.000 0.000 0.277 247 T C 0.876 175.677 174.700 0.168 0.000 0.975 247 T CA -0.308 61.863 62.100 0.118 0.000 0.966 247 T CB 0.654 69.586 68.868 0.107 0.000 1.054 247 T HN 0.501 nan 8.240 nan 0.000 0.533 248 Y N 1.199 121.544 120.300 0.074 0.000 2.128 248 Y HA -0.077 4.473 4.550 -0.000 0.000 0.284 248 Y C 2.832 178.829 175.900 0.162 0.000 1.154 248 Y CA 1.618 59.781 58.100 0.105 0.000 1.149 248 Y CB -0.289 38.239 38.460 0.115 0.000 0.976 248 Y HN 0.630 nan 8.280 nan 0.000 0.505 249 R N 0.090 120.691 120.500 0.169 0.000 2.081 249 R HA -0.162 4.178 4.340 0.000 0.000 0.235 249 R C 2.248 178.572 176.300 0.041 0.000 1.131 249 R CA 1.799 57.947 56.100 0.080 0.000 0.960 249 R CB -0.265 30.097 30.300 0.103 0.000 0.856 249 R HN 0.494 nan 8.270 nan 0.000 0.436 250 E N -0.205 120.026 120.200 0.052 0.000 2.110 250 E HA -0.134 4.216 4.350 0.000 0.000 0.193 250 E C 1.979 178.608 176.600 0.049 0.000 0.988 250 E CA 1.358 57.785 56.400 0.046 0.000 0.804 250 E CB 0.077 29.808 29.700 0.052 0.000 0.745 250 E HN 0.201 nan 8.360 nan 0.000 0.458 251 S N -0.173 115.542 115.700 0.025 0.000 2.383 251 S HA -0.126 4.344 4.470 0.000 0.000 0.227 251 S C 1.712 176.174 174.600 -0.231 0.000 1.026 251 S CA 0.650 58.810 58.200 -0.067 0.000 0.981 251 S CB -0.198 62.928 63.200 -0.124 0.000 0.818 251 S HN 0.347 nan 8.310 nan 0.000 0.472 252 H N 0.535 119.476 119.070 -0.215 0.000 2.363 252 H HA 0.049 4.605 4.556 -0.000 0.000 0.301 252 H C 2.244 177.490 175.328 -0.137 0.000 1.074 252 H CA 1.252 57.164 56.048 -0.227 0.000 1.354 252 H CB -0.585 28.993 29.762 -0.307 0.000 1.397 252 H HN 0.240 nan 8.280 nan 0.000 0.516 253 L N 1.083 122.320 121.223 0.024 0.000 2.012 253 L HA -0.159 4.181 4.340 0.000 0.000 0.210 253 L C 2.599 179.459 176.870 -0.017 0.000 1.073 253 L CA 1.966 56.807 54.840 0.002 0.000 0.748 253 L CB -0.844 41.218 42.059 0.004 0.000 0.891 253 L HN 0.182 nan 8.230 nan 0.000 0.431 254 A N -0.659 122.149 122.820 -0.019 0.000 1.873 254 A HA -0.260 4.060 4.320 0.000 0.000 0.218 254 A C 2.220 179.759 177.584 -0.075 0.000 1.193 254 A CA 2.443 54.466 52.037 -0.023 0.000 0.629 254 A CB -0.614 18.413 19.000 0.045 0.000 0.826 254 A HN 0.516 nan 8.150 nan 0.000 0.447 255 M N -0.415 119.108 119.600 -0.129 0.000 2.117 255 M HA -0.147 4.333 4.480 0.000 0.000 0.262 255 M C 1.889 178.134 176.300 -0.092 0.000 1.065 255 M CA 1.566 56.778 55.300 -0.145 0.000 1.114 255 M CB -1.636 30.854 32.600 -0.182 0.000 1.361 255 M HN 0.548 nan 8.290 nan 0.000 0.408 256 E N -0.148 120.020 120.200 -0.053 0.000 2.106 256 E HA -0.126 4.224 4.350 0.000 0.000 0.192 256 E C 2.058 178.640 176.600 -0.028 0.000 0.984 256 E CA 1.085 57.467 56.400 -0.030 0.000 0.806 256 E CB -0.150 29.543 29.700 -0.013 0.000 0.750 256 E HN 0.490 nan 8.360 nan 0.000 0.458 257 M N 0.253 119.835 119.600 -0.029 0.000 2.319 257 M HA -0.076 4.404 4.480 0.000 0.000 0.265 257 M C 2.089 178.377 176.300 -0.022 0.000 1.068 257 M CA 0.936 56.223 55.300 -0.021 0.000 1.118 257 M CB 0.068 32.656 32.600 -0.020 0.000 1.395 257 M HN 0.129 nan 8.290 nan 0.000 0.435 258 L N -0.578 120.622 121.223 -0.038 0.000 2.095 258 L HA -0.068 4.272 4.340 0.000 0.000 0.204 258 L C 2.837 179.687 176.870 -0.033 0.000 1.080 258 L CA 0.857 55.674 54.840 -0.038 0.000 0.759 258 L CB -0.800 41.218 42.059 -0.068 0.000 0.914 258 L HN 0.255 nan 8.230 nan 0.000 0.439 259 A N 0.149 122.939 122.820 -0.051 0.000 1.892 259 A HA -0.303 4.017 4.320 0.000 0.000 0.218 259 A C 2.242 179.827 177.584 0.002 0.000 1.188 259 A CA 2.158 54.175 52.037 -0.034 0.000 0.631 259 A CB -0.653 18.324 19.000 -0.038 0.000 0.822 259 A HN 0.491 nan 8.150 nan 0.000 0.447 260 E N -0.199 120.001 120.200 -0.001 0.000 2.085 260 E HA -0.168 4.182 4.350 0.000 0.000 0.194 260 E C 2.067 178.677 176.600 0.016 0.000 0.994 260 E CA 1.190 57.595 56.400 0.009 0.000 0.801 260 E CB -0.286 29.416 29.700 0.003 0.000 0.743 260 E HN 0.539 nan 8.360 nan 0.000 0.453 261 A N 0.351 123.179 122.820 0.013 0.000 2.067 261 A HA -0.171 4.149 4.320 0.000 0.000 0.219 261 A C 0.974 178.578 177.584 0.033 0.000 1.158 261 A CA 1.236 53.286 52.037 0.022 0.000 0.661 261 A CB -0.300 18.711 19.000 0.019 0.000 0.801 261 A HN 0.486 nan 8.150 nan 0.000 0.452 262 Q N -1.793 118.030 119.800 0.038 0.000 2.453 262 Q HA -0.216 4.124 4.340 0.000 0.000 0.294 262 Q C 0.607 176.649 176.000 0.071 0.000 1.295 262 Q CA 0.860 56.700 55.803 0.061 0.000 0.853 262 Q CB -1.805 26.972 28.738 0.065 0.000 1.193 262 Q HN 0.991 nan 8.270 nan 0.000 0.461 263 I N -4.707 115.898 120.570 0.059 0.000 4.035 263 I HA 0.152 4.322 4.170 0.000 0.000 0.321 263 I C 0.500 176.656 176.117 0.065 0.000 1.289 263 I CA -0.488 60.847 61.300 0.058 0.000 1.236 263 I CB 0.393 38.417 38.000 0.040 0.000 1.076 263 I HN -0.020 nan 8.210 nan 0.000 0.418 264 I N 3.984 124.602 120.570 0.080 0.000 2.436 264 I HA 0.051 4.221 4.170 0.000 0.000 0.289 264 I C 1.391 177.647 176.117 0.232 0.000 1.083 264 I CA 0.416 61.781 61.300 0.109 0.000 1.372 264 I CB 0.709 38.758 38.000 0.082 0.000 1.408 264 I HN 0.326 nan 8.210 nan 0.000 0.516 265 T N 0.749 115.362 114.554 0.098 0.000 3.001 265 T HA 0.209 4.559 4.350 0.000 0.000 0.251 265 T C 0.513 174.976 174.700 -0.394 0.000 1.040 265 T CA 0.040 62.161 62.100 0.034 0.000 0.985 265 T CB 0.180 69.056 68.868 0.013 0.000 1.011 265 T HN 0.617 nan 8.240 nan 0.000 0.509 266 S N -0.280 115.146 115.700 -0.457 0.000 2.567 266 S HA 0.818 5.288 4.470 0.000 0.000 0.270 266 S C -1.344 173.167 174.600 -0.149 0.000 1.152 266 S CA -0.554 57.216 58.200 -0.717 0.000 0.835 266 S CB 1.469 64.529 63.200 -0.233 0.000 1.115 266 S HN 1.079 nan 8.310 nan 0.000 0.459 267 A N 0.810 123.652 122.820 0.037 0.000 2.610 267 A HA 0.911 5.231 4.320 0.000 0.000 0.291 267 A C -1.547 176.142 177.584 0.175 0.000 1.086 267 A CA -0.587 51.497 52.037 0.077 0.000 0.677 267 A CB 1.590 20.770 19.000 0.299 0.000 1.278 267 A HN 1.371 nan 8.150 nan 0.000 0.414 268 E N 0.206 120.373 120.200 -0.055 0.000 2.321 268 E HA 0.613 4.963 4.350 0.000 0.000 0.281 268 E C -2.079 174.350 176.600 -0.285 0.000 0.910 268 E CA -0.581 55.829 56.400 0.016 0.000 0.770 268 E CB 1.428 31.163 29.700 0.059 0.000 1.225 268 E HN 0.318 nan 8.360 nan 0.000 0.417 269 F N 2.212 122.103 119.950 -0.098 0.000 2.402 269 F HA 0.400 4.927 4.527 -0.000 0.000 0.355 269 F C 0.198 175.910 175.800 -0.148 0.000 1.123 269 F CA -0.614 57.300 58.000 -0.143 0.000 1.021 269 F CB 1.869 40.807 39.000 -0.103 0.000 1.160 269 F HN 0.473 nan 8.300 nan 0.000 0.451 270 V N -0.449 119.361 119.914 -0.173 0.000 3.158 270 V HA 0.660 4.780 4.120 0.000 0.000 0.315 270 V C 0.140 176.163 176.094 -0.119 0.000 1.148 270 V CA -0.995 61.199 62.300 -0.177 0.000 1.042 270 V CB 1.900 33.495 31.823 -0.381 0.000 1.101 270 V HN 0.716 nan 8.190 nan 0.000 0.448 271 E N -1.351 118.813 120.200 -0.061 0.000 3.286 271 E HA -0.155 4.195 4.350 0.000 0.000 0.292 271 E C -0.018 176.593 176.600 0.019 0.000 0.928 271 E CA 0.918 57.319 56.400 0.002 0.000 0.982 271 E CB -1.632 28.085 29.700 0.029 0.000 1.500 271 E HN 0.710 nan 8.360 nan 0.000 0.441 272 V N 2.166 122.088 119.914 0.013 0.000 2.439 272 V HA 0.163 4.283 4.120 0.000 0.000 0.271 272 V C 0.670 176.773 176.094 0.015 0.000 1.040 272 V CA -0.066 62.246 62.300 0.022 0.000 1.002 272 V CB 1.122 32.957 31.823 0.021 0.000 1.000 272 V HN 0.144 nan 8.190 nan 0.000 0.477 273 N N 7.336 126.048 118.700 0.021 0.000 2.573 273 N HA 0.383 5.123 4.740 0.000 0.000 0.262 273 N C -2.073 173.449 175.510 0.020 0.000 1.029 273 N CA -2.101 50.959 53.050 0.016 0.000 0.882 273 N CB 2.503 41.001 38.487 0.017 0.000 1.204 273 N HN 0.157 nan 8.380 nan 0.000 0.519 274 P HA 0.004 nan 4.420 nan 0.000 0.219 274 P C 1.273 178.588 177.300 0.025 0.000 1.146 274 P CA 0.896 64.012 63.100 0.026 0.000 0.808 274 P CB 0.476 32.195 31.700 0.032 0.000 0.779 275 I N -1.660 118.922 120.570 0.021 0.000 3.111 275 I HA -0.083 4.087 4.170 0.000 0.000 0.272 275 I C 1.502 177.630 176.117 0.018 0.000 1.268 275 I CA 0.978 62.289 61.300 0.018 0.000 1.467 275 I CB -0.120 37.889 38.000 0.014 0.000 1.087 275 I HN -0.058 nan 8.210 nan 0.000 0.467 276 L N -0.969 120.266 121.223 0.020 0.000 2.858 276 L HA 0.229 4.569 4.340 0.000 0.000 0.251 276 L C 0.315 177.200 176.870 0.023 0.000 1.149 276 L CA -0.186 54.666 54.840 0.021 0.000 0.955 276 L CB 0.148 42.221 42.059 0.024 0.000 1.289 276 L HN 0.049 nan 8.230 nan 0.000 0.542 277 D N 0.962 121.376 120.400 0.023 0.000 2.451 277 D HA 0.170 4.810 4.640 0.000 0.000 0.259 277 D C -0.269 176.042 176.300 0.019 0.000 1.201 277 D CA -0.111 53.903 54.000 0.024 0.000 1.028 277 D CB 0.973 41.788 40.800 0.026 0.000 1.095 277 D HN 0.013 nan 8.370 nan 0.000 0.539 278 E N 0.850 121.060 120.200 0.017 0.000 2.256 278 E HA 0.331 4.681 4.350 0.000 0.000 0.243 278 E C -0.576 176.031 176.600 0.010 0.000 0.925 278 E CA -0.352 56.055 56.400 0.011 0.000 0.748 278 E CB 0.697 30.401 29.700 0.007 0.000 1.206 278 E HN 0.332 nan 8.360 nan 0.000 0.428 279 R N 2.446 122.954 120.500 0.013 0.000 3.267 279 R HA -0.271 4.069 4.340 0.000 0.000 0.254 279 R C -0.020 176.292 176.300 0.020 0.000 0.993 279 R CA 0.609 56.717 56.100 0.014 0.000 0.670 279 R CB -2.123 28.180 30.300 0.006 0.000 1.125 279 R HN 0.858 nan 8.270 nan 0.000 0.434 280 N N -0.596 118.121 118.700 0.028 0.000 2.753 280 N HA -0.278 4.462 4.740 0.000 0.000 0.251 280 N C 1.284 176.811 175.510 0.028 0.000 1.097 280 N CA 1.380 54.451 53.050 0.035 0.000 0.786 280 N CB -0.178 38.339 38.487 0.050 0.000 1.137 280 N HN 0.616 nan 8.380 nan 0.000 0.566 281 K N 0.152 120.564 120.400 0.020 0.000 2.044 281 K HA -0.157 4.163 4.320 0.000 0.000 0.210 281 K C 1.580 178.197 176.600 0.030 0.000 1.049 281 K CA 2.152 58.448 56.287 0.014 0.000 0.927 281 K CB -0.101 32.401 32.500 0.004 0.000 0.713 281 K HN 0.266 nan 8.250 nan 0.000 0.443 282 T N 0.544 115.119 114.554 0.035 0.000 2.777 282 T HA -0.092 4.258 4.350 0.000 0.000 0.266 282 T C 1.900 176.625 174.700 0.042 0.000 1.040 282 T CA 1.259 63.387 62.100 0.046 0.000 1.141 282 T CB -0.317 68.578 68.868 0.045 0.000 0.868 282 T HN 0.421 nan 8.240 nan 0.000 0.444 283 A N 1.475 124.313 122.820 0.030 0.000 1.933 283 A HA -0.079 4.241 4.320 0.000 0.000 0.218 283 A C 2.590 180.180 177.584 0.011 0.000 1.175 283 A CA 1.816 53.862 52.037 0.015 0.000 0.628 283 A CB -0.779 18.228 19.000 0.012 0.000 0.814 283 A HN 0.445 nan 8.150 nan 0.000 0.444 284 S N -0.275 115.443 115.700 0.029 0.000 2.356 284 S HA -0.130 4.340 4.470 0.000 0.000 0.223 284 S C 1.905 176.546 174.600 0.067 0.000 1.032 284 S CA 1.414 59.638 58.200 0.039 0.000 1.005 284 S CB -0.561 62.664 63.200 0.041 0.000 0.867 284 S HN 0.363 nan 8.310 nan 0.000 0.449 285 V N 2.398 122.370 119.914 0.097 0.000 2.287 285 V HA -0.253 3.867 4.120 0.000 0.000 0.248 285 V C 2.724 178.843 176.094 0.041 0.000 1.053 285 V CA 1.796 64.196 62.300 0.166 0.000 1.027 285 V CB -1.396 30.534 31.823 0.178 0.000 0.646 285 V HN 0.549 nan 8.190 nan 0.000 0.447 286 A N -0.198 122.624 122.820 0.002 0.000 1.883 286 A HA -0.193 4.127 4.320 0.000 0.000 0.217 286 A C 2.403 179.814 177.584 -0.287 0.000 1.186 286 A CA 2.321 54.300 52.037 -0.097 0.000 0.624 286 A CB -0.811 18.172 19.000 -0.029 0.000 0.822 286 A HN 0.349 nan 8.150 nan 0.000 0.444 287 V N -0.303 119.510 119.914 -0.169 0.000 2.407 287 V HA -0.231 3.889 4.120 0.000 0.000 0.248 287 V C 3.027 179.049 176.094 -0.119 0.000 1.055 287 V CA 1.906 64.105 62.300 -0.168 0.000 1.049 287 V CB -1.181 30.594 31.823 -0.080 0.000 0.662 287 V HN 0.638 nan 8.190 nan 0.000 0.455 288 A N -0.248 122.558 122.820 -0.024 0.000 1.898 288 A HA -0.122 4.198 4.320 0.000 0.000 0.216 288 A C 2.202 179.788 177.584 0.003 0.000 1.181 288 A CA 1.603 53.693 52.037 0.087 0.000 0.620 288 A CB -0.497 18.674 19.000 0.284 0.000 0.819 288 A HN 0.490 nan 8.150 nan 0.000 0.442 289 L N -1.275 119.816 121.223 -0.219 0.000 2.083 289 L HA -0.206 4.134 4.340 0.000 0.000 0.209 289 L C 2.848 179.556 176.870 -0.270 0.000 1.083 289 L CA 1.464 56.098 54.840 -0.342 0.000 0.752 289 L CB -0.503 41.390 42.059 -0.275 0.000 0.899 289 L HN 0.431 nan 8.230 nan 0.000 0.433 290 M N -0.545 118.805 119.600 -0.417 0.000 2.117 290 M HA -0.140 4.340 4.480 0.000 0.000 0.262 290 M C 2.323 178.561 176.300 -0.103 0.000 1.065 290 M CA 1.877 56.940 55.300 -0.395 0.000 1.114 290 M CB -0.811 31.505 32.600 -0.474 0.000 1.361 290 M HN 0.357 nan 8.290 nan 0.000 0.408 291 G N -0.601 108.165 108.800 -0.057 0.000 2.446 291 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 291 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 291 G C 1.589 176.504 174.900 0.025 0.000 1.168 291 G CA 1.317 46.431 45.100 0.023 0.000 0.771 291 G HN 0.432 nan 8.290 nan 0.000 0.551 292 S N 0.199 115.896 115.700 -0.005 0.000 2.355 292 S HA -0.088 4.382 4.470 0.000 0.000 0.222 292 S C 2.181 176.730 174.600 -0.085 0.000 1.031 292 S CA 1.096 59.292 58.200 -0.006 0.000 0.993 292 S CB -0.319 62.909 63.200 0.047 0.000 0.859 292 S HN 0.277 nan 8.310 nan 0.000 0.453 293 L N 1.013 122.117 121.223 -0.199 0.000 2.013 293 L HA -0.022 4.318 4.340 0.000 0.000 0.212 293 L C 1.150 177.748 176.870 -0.454 0.000 1.073 293 L CA 1.839 56.456 54.840 -0.372 0.000 0.753 293 L CB -0.696 41.038 42.059 -0.543 0.000 0.890 293 L HN 0.231 nan 8.230 nan 0.000 0.432 294 F N 0.511 120.389 119.950 -0.120 0.000 2.695 294 F HA 0.368 4.895 4.527 0.000 0.000 0.301 294 F C 1.791 177.639 175.800 0.080 0.000 1.182 294 F CA 0.418 58.353 58.000 -0.110 0.000 1.412 294 F CB -0.557 38.203 39.000 -0.401 0.000 1.056 294 F HN 0.269 nan 8.300 nan 0.000 0.522 295 G N -0.185 108.684 108.800 0.115 0.000 2.176 295 G HA2 -0.290 3.670 3.960 0.000 0.000 0.232 295 G HA3 -0.290 3.670 3.960 0.000 0.000 0.232 295 G C 0.238 175.174 174.900 0.060 0.000 0.986 295 G CA -0.189 44.970 45.100 0.098 0.000 0.643 295 G HN 0.383 nan 8.290 nan 0.000 0.522 296 E N 1.105 121.341 120.200 0.059 0.000 2.415 296 E HA 0.427 4.777 4.350 0.000 0.000 0.263 296 E C 0.361 176.962 176.600 0.002 0.000 0.995 296 E CA 0.456 56.871 56.400 0.025 0.000 0.915 296 E CB 0.248 29.964 29.700 0.027 0.000 0.951 296 E HN 0.432 nan 8.360 nan 0.000 0.449 297 K N 3.814 124.207 120.400 -0.012 0.000 2.435 297 K HA 0.282 4.602 4.320 0.000 0.000 0.251 297 K C 0.597 177.180 176.600 -0.028 0.000 0.954 297 K CA -0.738 55.538 56.287 -0.019 0.000 0.820 297 K CB 1.322 33.813 32.500 -0.015 0.000 1.292 297 K HN 0.447 nan 8.250 nan 0.000 0.436 298 L N 0.530 121.733 121.223 -0.033 0.000 2.179 298 L HA 0.025 4.365 4.340 0.000 0.000 0.208 298 L C 0.886 177.741 176.870 -0.025 0.000 1.096 298 L CA 0.909 55.728 54.840 -0.035 0.000 0.779 298 L CB -0.069 41.965 42.059 -0.041 0.000 0.922 298 L HN 0.605 nan 8.230 nan 0.000 0.443 299 M N 0.000 119.587 119.600 -0.021 0.000 2.572 299 M HA 0.000 4.480 4.480 0.000 0.000 0.227 299 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 299 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411