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 3l21_1_C DATA FIRST_RESID 6 DATA SEQUENCE FDVAARLGTL LTAMVTPFSG DGSLDTATAA RLANHLVDQG CDGLVVSGTT DATA SEQUENCE GESPTTTDGE KIELLRAVLE AVGDRARVIA GAGTYDTAHS IRLAKACAAE DATA SEQUENCE GAHGLLVVTP YYSKPPQRGL QAHFTAVADA TELPMLLYDI PGRSAVPIEP DATA SEQUENCE DTIRALASHP NIVGVXDAKA DLHSGAQIMA DTGLAYYSGD DALNLPWLRM DATA SEQUENCE GATGFISVIA HLAAGQLREL LSAFGSGDIA TARKINIAVA PLXNAMSRLG DATA SEQUENCE GVTLSKAGLR LQGIDVGDPR LPQVAATPEQ IDALAADMRA ASVLR 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.806 175.800 0.010 0.000 0.967 6 F CA 0.000 58.007 58.000 0.011 0.000 1.383 6 F CB 0.000 39.010 39.000 0.017 0.000 1.145 7 D N 5.554 125.637 120.400 -0.529 0.000 2.456 7 D HA 0.334 4.974 4.640 -0.000 0.000 0.219 7 D C 0.932 176.900 176.300 -0.553 0.000 1.126 7 D CA 0.025 53.799 54.000 -0.377 0.000 0.890 7 D CB 1.439 42.078 40.800 -0.268 0.000 1.025 7 D HN 0.317 nan 8.370 nan 0.000 0.511 8 V N 4.201 123.967 119.914 -0.246 0.000 2.255 8 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 8 V C 2.599 178.672 176.094 -0.035 0.000 1.051 8 V CA 2.097 64.375 62.300 -0.037 0.000 1.018 8 V CB -0.988 30.972 31.823 0.228 0.000 0.641 8 V HN 0.660 nan 8.190 nan 0.000 0.445 9 A N -0.025 122.771 122.820 -0.040 0.000 1.948 9 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 9 A C 2.327 179.869 177.584 -0.071 0.000 1.177 9 A CA 2.542 54.559 52.037 -0.034 0.000 0.636 9 A CB -0.683 18.278 19.000 -0.065 0.000 0.815 9 A HN 0.644 nan 8.150 nan 0.000 0.449 10 A N -1.576 121.161 122.820 -0.138 0.000 1.943 10 A HA 0.069 4.389 4.320 -0.000 0.000 0.213 10 A C 2.202 179.677 177.584 -0.181 0.000 1.181 10 A CA 0.770 52.716 52.037 -0.152 0.000 0.653 10 A CB -0.209 18.693 19.000 -0.164 0.000 0.833 10 A HN 0.349 nan 8.150 nan 0.000 0.451 11 R N -0.529 119.819 120.500 -0.253 0.000 2.127 11 R HA 0.189 4.529 4.340 -0.000 0.000 0.217 11 R C 1.478 177.730 176.300 -0.081 0.000 1.074 11 R CA 0.920 56.887 56.100 -0.222 0.000 0.991 11 R CB -0.323 29.719 30.300 -0.431 0.000 0.895 11 R HN 0.534 nan 8.270 nan 0.000 0.450 12 L N -1.427 119.780 121.223 -0.027 0.000 2.642 12 L HA 0.287 4.627 4.340 -0.000 0.000 0.233 12 L C 0.794 177.650 176.870 -0.022 0.000 1.077 12 L CA 0.299 55.140 54.840 0.002 0.000 0.879 12 L CB 0.362 42.441 42.059 0.033 0.000 1.151 12 L HN 0.261 nan 8.230 nan 0.000 0.495 13 G N 0.584 109.391 108.800 0.011 0.000 2.592 13 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.684 13 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.684 13 G C 0.276 175.250 174.900 0.123 0.000 1.291 13 G CA -0.057 45.053 45.100 0.017 0.000 0.891 13 G HN 0.122 nan 8.290 nan 0.000 0.544 14 T N -2.946 111.640 114.554 0.053 0.000 3.075 14 T HA 0.506 4.856 4.350 -0.000 0.000 0.251 14 T C 0.811 175.493 174.700 -0.030 0.000 0.979 14 T CA 1.188 63.301 62.100 0.022 0.000 1.033 14 T CB 0.230 69.040 68.868 -0.096 0.000 1.104 14 T HN 1.564 nan 8.240 nan 0.000 0.473 15 L N 2.486 123.679 121.223 -0.049 0.000 2.277 15 L HA 0.722 5.062 4.340 -0.000 0.000 0.284 15 L C -1.615 175.256 176.870 0.001 0.000 1.028 15 L CA -1.092 53.732 54.840 -0.027 0.000 0.835 15 L CB 0.580 42.619 42.059 -0.033 0.000 1.215 15 L HN 0.195 nan 8.230 nan 0.000 0.425 16 L N 3.692 124.927 121.223 0.020 0.000 2.333 16 L HA 0.708 5.048 4.340 -0.000 0.000 0.269 16 L C 0.256 177.098 176.870 -0.047 0.000 1.010 16 L CA -0.266 54.550 54.840 -0.040 0.000 0.818 16 L CB 2.249 44.248 42.059 -0.101 0.000 1.306 16 L HN 0.460 nan 8.230 nan 0.000 0.430 17 T N 0.900 115.390 114.554 -0.107 0.000 2.823 17 T HA 0.591 4.941 4.350 -0.000 0.000 0.279 17 T C 0.008 174.609 174.700 -0.165 0.000 0.998 17 T CA -0.563 61.428 62.100 -0.182 0.000 0.994 17 T CB 1.552 70.217 68.868 -0.339 0.000 0.960 17 T HN 0.666 nan 8.240 nan 0.000 0.448 18 A N 4.726 127.472 122.820 -0.123 0.000 2.797 18 A HA 0.368 4.688 4.320 -0.000 0.000 0.296 18 A C 0.486 178.079 177.584 0.015 0.000 1.580 18 A CA -0.339 51.661 52.037 -0.061 0.000 1.277 18 A CB -0.687 18.291 19.000 -0.037 0.000 1.101 18 A HN 0.918 nan 8.150 nan 0.000 0.562 19 M N 3.635 123.220 119.600 -0.024 0.000 2.245 19 M HA 0.272 4.752 4.480 -0.000 0.000 0.344 19 M C 0.449 176.844 176.300 0.160 0.000 1.170 19 M CA -0.191 55.155 55.300 0.077 0.000 1.135 19 M CB 0.650 33.249 32.600 -0.002 0.000 1.574 19 M HN 0.611 nan 8.290 nan 0.000 0.452 20 V N 2.451 122.527 119.914 0.269 0.000 2.963 20 V HA 0.232 4.352 4.120 -0.000 0.000 0.306 20 V C 0.014 176.046 176.094 -0.104 0.000 1.077 20 V CA -0.415 61.882 62.300 -0.005 0.000 1.124 20 V CB 0.535 32.275 31.823 -0.138 0.000 0.987 20 V HN 0.862 nan 8.190 nan 0.000 0.487 21 T N 6.265 120.671 114.554 -0.246 0.000 2.762 21 T HA 0.400 4.750 4.350 -0.000 0.000 0.303 21 T C -2.491 171.761 174.700 -0.747 0.000 0.977 21 T CA -0.791 61.062 62.100 -0.412 0.000 0.961 21 T CB 0.811 69.444 68.868 -0.392 0.000 0.944 21 T HN 0.729 nan 8.240 nan 0.000 0.481 22 P HA 0.250 nan 4.420 nan 0.000 0.267 22 P C -0.829 176.216 177.300 -0.425 0.000 1.205 22 P CA -0.072 62.800 63.100 -0.380 0.000 0.765 22 P CB 0.209 31.815 31.700 -0.157 0.000 0.828 23 F N 0.496 120.442 119.950 -0.006 0.000 2.508 23 F HA 0.329 4.856 4.527 -0.000 0.000 0.325 23 F C 1.134 176.930 175.800 -0.007 0.000 1.090 23 F CA -0.852 57.144 58.000 -0.006 0.000 0.945 23 F CB 1.556 40.551 39.000 -0.009 0.000 1.156 23 F HN 0.168 nan 8.300 nan 0.000 0.463 24 S N 1.021 116.840 115.700 0.198 0.000 2.617 24 S HA 0.102 4.572 4.470 -0.000 0.000 0.255 24 S C 1.480 176.131 174.600 0.085 0.000 1.318 24 S CA -0.015 58.246 58.200 0.103 0.000 0.978 24 S CB 0.741 63.984 63.200 0.073 0.000 0.961 24 S HN 0.935 nan 8.310 nan 0.000 0.582 25 G N 1.552 110.381 108.800 0.048 0.000 2.513 25 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 25 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 25 G C 0.911 175.824 174.900 0.021 0.000 1.160 25 G CA 1.434 46.553 45.100 0.031 0.000 0.767 25 G HN 0.864 nan 8.290 nan 0.000 0.571 26 D N -0.458 119.951 120.400 0.015 0.000 2.351 26 D HA 0.189 4.829 4.640 -0.000 0.000 0.216 26 D C 1.849 178.132 176.300 -0.027 0.000 0.968 26 D CA 1.362 55.359 54.000 -0.004 0.000 0.899 26 D CB -0.583 40.213 40.800 -0.006 0.000 0.907 26 D HN 0.735 nan 8.370 nan 0.000 0.514 27 G N -0.366 108.426 108.800 -0.014 0.000 2.232 27 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.226 27 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.226 27 G C 0.457 175.261 174.900 -0.159 0.000 0.996 27 G CA 0.330 45.370 45.100 -0.100 0.000 0.626 27 G HN 0.877 nan 8.290 nan 0.000 0.509 28 S N 0.630 116.312 115.700 -0.029 0.000 2.593 28 S HA 0.650 5.120 4.470 -0.000 0.000 0.269 28 S C 0.533 175.263 174.600 0.217 0.000 1.334 28 S CA -0.165 58.047 58.200 0.021 0.000 1.015 28 S CB 1.914 65.126 63.200 0.020 0.000 0.912 28 S HN 1.486 nan 8.310 nan 0.000 0.541 29 L N 1.538 122.916 121.223 0.257 0.000 2.559 29 L HA 0.217 4.557 4.340 -0.000 0.000 0.282 29 L C -0.063 176.901 176.870 0.158 0.000 1.232 29 L CA 0.991 56.013 54.840 0.305 0.000 0.885 29 L CB -0.040 42.140 42.059 0.202 0.000 1.131 29 L HN 0.843 nan 8.230 nan 0.000 0.498 30 D N 2.421 122.883 120.400 0.102 0.000 2.434 30 D HA 0.159 4.799 4.640 -0.000 0.000 0.275 30 D C 1.079 177.386 176.300 0.012 0.000 1.172 30 D CA 0.383 54.411 54.000 0.047 0.000 0.916 30 D CB 0.819 41.641 40.800 0.036 0.000 1.041 30 D HN 0.759 nan 8.370 nan 0.000 0.501 31 T N -0.358 114.208 114.554 0.020 0.000 2.821 31 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 31 T C 1.961 176.663 174.700 0.004 0.000 1.046 31 T CA 0.937 63.042 62.100 0.009 0.000 1.139 31 T CB -0.066 68.810 68.868 0.014 0.000 0.871 31 T HN 0.196 nan 8.240 nan 0.000 0.454 32 A N 1.986 124.810 122.820 0.007 0.000 1.873 32 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 32 A C 2.652 180.235 177.584 -0.000 0.000 1.193 32 A CA 2.387 54.427 52.037 0.005 0.000 0.629 32 A CB -1.620 17.384 19.000 0.007 0.000 0.826 32 A HN 0.548 nan 8.150 nan 0.000 0.447 33 T N 0.161 114.712 114.554 -0.005 0.000 2.821 33 T HA 0.038 4.388 4.350 -0.000 0.000 0.267 33 T C 2.187 176.878 174.700 -0.016 0.000 1.046 33 T CA 1.407 63.498 62.100 -0.014 0.000 1.139 33 T CB -0.445 68.409 68.868 -0.022 0.000 0.871 33 T HN 0.619 nan 8.240 nan 0.000 0.454 34 A N 1.620 124.427 122.820 -0.021 0.000 1.908 34 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 34 A C 2.659 180.242 177.584 -0.003 0.000 1.181 34 A CA 1.936 53.961 52.037 -0.020 0.000 0.627 34 A CB -1.154 17.829 19.000 -0.028 0.000 0.818 34 A HN 0.513 nan 8.150 nan 0.000 0.445 35 A N -0.641 122.180 122.820 0.001 0.000 1.902 35 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 35 A C 2.306 179.901 177.584 0.017 0.000 1.181 35 A CA 1.724 53.766 52.037 0.008 0.000 0.623 35 A CB -0.481 18.523 19.000 0.007 0.000 0.818 35 A HN 0.495 nan 8.150 nan 0.000 0.443 36 R N -0.652 119.858 120.500 0.016 0.000 2.119 36 R HA -0.046 4.294 4.340 -0.000 0.000 0.222 36 R C 1.997 178.326 176.300 0.049 0.000 1.088 36 R CA 1.492 57.607 56.100 0.025 0.000 0.984 36 R CB -0.441 29.864 30.300 0.007 0.000 0.884 36 R HN 0.464 nan 8.270 nan 0.000 0.447 37 L N 0.961 122.206 121.223 0.038 0.000 2.056 37 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 37 L C 2.255 179.179 176.870 0.090 0.000 1.078 37 L CA 2.087 56.969 54.840 0.070 0.000 0.749 37 L CB -0.671 41.416 42.059 0.046 0.000 0.901 37 L HN 0.164 nan 8.230 nan 0.000 0.433 38 A N -0.456 122.392 122.820 0.047 0.000 1.898 38 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 38 A C 2.133 179.735 177.584 0.030 0.000 1.181 38 A CA 1.675 53.727 52.037 0.026 0.000 0.620 38 A CB -0.779 18.227 19.000 0.010 0.000 0.819 38 A HN 0.598 nan 8.150 nan 0.000 0.442 39 N N -0.860 117.865 118.700 0.043 0.000 2.166 39 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 39 N C 1.715 177.258 175.510 0.055 0.000 1.019 39 N CA 1.417 54.492 53.050 0.040 0.000 0.856 39 N CB -0.589 37.923 38.487 0.042 0.000 0.993 39 N HN 0.741 nan 8.380 nan 0.000 0.426 40 H N 1.038 120.107 119.070 -0.002 0.000 2.353 40 H HA -0.017 4.539 4.556 -0.000 0.000 0.300 40 H C 2.079 177.406 175.328 -0.003 0.000 1.090 40 H CA 1.055 57.103 56.048 0.001 0.000 1.327 40 H CB 0.102 29.868 29.762 0.007 0.000 1.383 40 H HN 0.140 nan 8.280 nan 0.000 0.508 41 L N 0.093 121.294 121.223 -0.037 0.000 2.109 41 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 41 L C 2.851 179.656 176.870 -0.109 0.000 1.086 41 L CA 0.578 55.362 54.840 -0.094 0.000 0.760 41 L CB -0.215 41.820 42.059 -0.041 0.000 0.910 41 L HN 0.096 nan 8.230 nan 0.000 0.437 42 V N -0.429 119.442 119.914 -0.072 0.000 2.358 42 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 42 V C 2.047 178.093 176.094 -0.080 0.000 1.047 42 V CA 1.732 63.995 62.300 -0.062 0.000 1.035 42 V CB -0.543 31.259 31.823 -0.035 0.000 0.658 42 V HN 0.388 nan 8.190 nan 0.000 0.452 43 D N -0.222 120.118 120.400 -0.101 0.000 2.149 43 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 43 D C 2.238 178.450 176.300 -0.147 0.000 0.990 43 D CA 1.063 54.996 54.000 -0.112 0.000 0.839 43 D CB -0.190 40.540 40.800 -0.117 0.000 0.948 43 D HN 0.367 nan 8.370 nan 0.000 0.460 44 Q N -1.074 118.592 119.800 -0.224 0.000 2.451 44 Q HA 0.196 4.536 4.340 -0.000 0.000 0.206 44 Q C 1.308 177.249 176.000 -0.099 0.000 0.947 44 Q CA 0.786 56.474 55.803 -0.191 0.000 0.937 44 Q CB 1.173 29.742 28.738 -0.280 0.000 1.025 44 Q HN 0.410 nan 8.270 nan 0.000 0.511 45 G N -0.579 108.172 108.800 -0.082 0.000 2.425 45 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.177 45 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.177 45 G C 0.178 175.051 174.900 -0.044 0.000 0.999 45 G CA -0.306 44.764 45.100 -0.050 0.000 0.723 45 G HN 0.277 nan 8.290 nan 0.000 0.491 46 C N 2.787 122.056 119.300 -0.051 0.000 2.653 46 C HA 0.481 4.941 4.460 -0.000 0.000 0.421 46 C C 1.286 176.249 174.990 -0.045 0.000 1.334 46 C CA 0.666 59.657 59.018 -0.045 0.000 1.885 46 C CB 0.789 28.495 27.740 -0.057 0.000 2.645 46 C HN 0.592 nan 8.230 nan 0.000 0.601 47 D N 0.682 121.057 120.400 -0.042 0.000 2.395 47 D HA 0.280 4.920 4.640 -0.000 0.000 0.213 47 D C 0.388 176.662 176.300 -0.043 0.000 1.110 47 D CA 0.072 54.046 54.000 -0.044 0.000 0.835 47 D CB 0.317 41.088 40.800 -0.047 0.000 0.965 47 D HN 0.707 nan 8.370 nan 0.000 0.505 48 G N -0.260 108.515 108.800 -0.042 0.000 2.673 48 G HA2 0.565 4.525 3.960 -0.000 0.000 0.292 48 G HA3 0.565 4.525 3.960 -0.000 0.000 0.292 48 G C -1.882 172.986 174.900 -0.053 0.000 1.450 48 G CA -0.897 44.178 45.100 -0.042 0.000 0.837 48 G HN 0.094 nan 8.290 nan 0.000 0.505 49 L N 0.273 121.468 121.223 -0.047 0.000 2.422 49 L HA 0.627 4.967 4.340 -0.000 0.000 0.264 49 L C -0.469 176.358 176.870 -0.071 0.000 0.984 49 L CA -1.252 53.549 54.840 -0.066 0.000 0.819 49 L CB 2.551 44.580 42.059 -0.051 0.000 1.330 49 L HN 0.307 nan 8.230 nan 0.000 0.410 50 V N 2.945 122.805 119.914 -0.091 0.000 2.370 50 V HA 0.338 4.458 4.120 -0.000 0.000 0.279 50 V C 0.080 176.139 176.094 -0.058 0.000 1.029 50 V CA -0.687 61.560 62.300 -0.089 0.000 0.870 50 V CB 1.691 33.438 31.823 -0.127 0.000 0.984 50 V HN 0.499 nan 8.190 nan 0.000 0.451 51 V N 2.308 122.196 119.914 -0.043 0.000 2.539 51 V HA 0.639 4.759 4.120 -0.000 0.000 0.292 51 V C 0.559 176.643 176.094 -0.016 0.000 1.045 51 V CA -0.409 61.875 62.300 -0.027 0.000 0.945 51 V CB 1.146 32.954 31.823 -0.025 0.000 0.993 51 V HN 0.984 nan 8.190 nan 0.000 0.464 52 S N 1.887 117.585 115.700 -0.004 0.000 3.706 52 S HA -0.128 4.342 4.470 -0.000 0.000 0.363 52 S C 0.808 175.421 174.600 0.023 0.000 0.999 52 S CA 0.657 58.865 58.200 0.014 0.000 1.143 52 S CB -1.748 61.464 63.200 0.021 0.000 0.902 52 S HN 1.830 nan 8.310 nan 0.000 0.476 53 G N 1.169 109.980 108.800 0.018 0.000 2.494 53 G HA2 0.430 4.390 3.960 -0.000 0.000 0.270 53 G HA3 0.430 4.390 3.960 -0.000 0.000 0.270 53 G C 0.973 175.915 174.900 0.070 0.000 1.423 53 G CA 0.278 45.403 45.100 0.042 0.000 1.055 53 G HN 0.408 nan 8.290 nan 0.000 0.536 54 T N 0.033 114.659 114.554 0.120 0.000 2.746 54 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 54 T C 2.567 177.296 174.700 0.048 0.000 1.039 54 T CA 1.938 64.086 62.100 0.081 0.000 1.142 54 T CB -0.442 68.504 68.868 0.130 0.000 0.866 54 T HN 0.403 nan 8.240 nan 0.000 0.444 55 T N 1.175 115.764 114.554 0.057 0.000 2.915 55 T HA 0.023 4.373 4.350 -0.000 0.000 0.269 55 T C 2.091 176.807 174.700 0.026 0.000 1.071 55 T CA 1.045 63.173 62.100 0.047 0.000 1.132 55 T CB -0.492 68.431 68.868 0.091 0.000 0.878 55 T HN 0.519 nan 8.240 nan 0.000 0.479 56 G N 0.644 109.460 108.800 0.026 0.000 2.848 56 G HA2 0.067 4.027 3.960 -0.000 0.000 0.208 56 G HA3 0.067 4.027 3.960 -0.000 0.000 0.208 56 G C 0.183 175.094 174.900 0.017 0.000 1.152 56 G CA -0.147 44.954 45.100 0.002 0.000 0.789 56 G HN 0.586 nan 8.290 nan 0.000 0.531 57 E N -0.213 120.007 120.200 0.034 0.000 2.389 57 E HA -0.271 4.079 4.350 -0.000 0.000 0.243 57 E C 1.806 178.449 176.600 0.071 0.000 1.154 57 E CA 0.249 56.688 56.400 0.065 0.000 0.723 57 E CB -1.557 28.232 29.700 0.149 0.000 1.261 57 E HN 0.647 nan 8.360 nan 0.000 0.390 58 S N -1.242 114.481 115.700 0.038 0.000 2.420 58 S HA -0.138 4.332 4.470 -0.000 0.000 0.237 58 S C -0.723 173.884 174.600 0.012 0.000 1.023 58 S CA 1.118 59.339 58.200 0.034 0.000 0.991 58 S CB -0.586 62.629 63.200 0.026 0.000 0.792 58 S HN 0.198 nan 8.310 nan 0.000 0.488 59 P HA 0.003 nan 4.420 nan 0.000 0.220 59 P C 1.389 178.677 177.300 -0.020 0.000 1.148 59 P CA 1.619 64.676 63.100 -0.071 0.000 0.803 59 P CB -0.323 31.295 31.700 -0.136 0.000 0.782 60 T N -6.109 108.453 114.554 0.014 0.000 3.054 60 T HA 0.125 4.475 4.350 -0.000 0.000 0.255 60 T C 0.626 175.341 174.700 0.024 0.000 1.035 60 T CA -0.185 61.919 62.100 0.007 0.000 0.941 60 T CB -0.852 68.009 68.868 -0.011 0.000 1.026 60 T HN 0.068 nan 8.240 nan 0.000 0.533 61 T N 1.344 115.945 114.554 0.079 0.000 2.928 61 T HA 0.582 4.932 4.350 -0.000 0.000 0.284 61 T C 0.368 175.113 174.700 0.076 0.000 1.008 61 T CA -0.526 61.633 62.100 0.099 0.000 1.057 61 T CB 1.488 70.452 68.868 0.160 0.000 1.018 61 T HN 0.343 nan 8.240 nan 0.000 0.493 62 T N -0.379 114.215 114.554 0.066 0.000 2.847 62 T HA 0.267 4.617 4.350 -0.000 0.000 0.279 62 T C 0.636 175.389 174.700 0.088 0.000 0.984 62 T CA -0.591 61.550 62.100 0.068 0.000 0.988 62 T CB 0.532 69.426 68.868 0.044 0.000 1.040 62 T HN 0.483 nan 8.240 nan 0.000 0.528 63 D N 1.380 121.844 120.400 0.107 0.000 2.133 63 D HA -0.029 4.611 4.640 -0.000 0.000 0.195 63 D C 2.294 178.639 176.300 0.074 0.000 0.997 63 D CA 1.841 55.910 54.000 0.115 0.000 0.840 63 D CB -0.945 39.943 40.800 0.146 0.000 0.947 63 D HN 0.814 nan 8.370 nan 0.000 0.452 64 G N 0.616 109.451 108.800 0.059 0.000 2.418 64 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 64 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 64 G C 1.544 176.473 174.900 0.047 0.000 1.158 64 G CA 0.647 45.773 45.100 0.045 0.000 0.771 64 G HN 0.297 nan 8.290 nan 0.000 0.545 65 E N 0.353 120.589 120.200 0.059 0.000 2.051 65 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 65 E C 2.559 179.199 176.600 0.068 0.000 0.991 65 E CA 0.980 57.425 56.400 0.074 0.000 0.799 65 E CB -0.081 29.682 29.700 0.104 0.000 0.748 65 E HN 0.365 nan 8.360 nan 0.000 0.449 66 K N 0.346 120.785 120.400 0.065 0.000 2.044 66 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 66 K C 2.090 178.708 176.600 0.030 0.000 1.049 66 K CA 1.123 57.439 56.287 0.048 0.000 0.927 66 K CB -0.075 32.453 32.500 0.048 0.000 0.713 66 K HN 0.076 nan 8.250 nan 0.000 0.443 67 I N 1.731 122.320 120.570 0.031 0.000 2.163 67 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 67 I C 2.136 178.261 176.117 0.014 0.000 1.081 67 I CA 1.428 62.739 61.300 0.019 0.000 1.353 67 I CB -1.051 36.963 38.000 0.022 0.000 1.054 67 I HN 0.236 nan 8.210 nan 0.000 0.407 68 E N 0.296 120.510 120.200 0.022 0.000 2.086 68 E HA -0.293 4.057 4.350 -0.000 0.000 0.200 68 E C 2.157 178.766 176.600 0.015 0.000 1.012 68 E CA 1.624 58.037 56.400 0.021 0.000 0.812 68 E CB -0.270 29.449 29.700 0.031 0.000 0.743 68 E HN 0.270 nan 8.360 nan 0.000 0.453 69 L N 0.895 122.129 121.223 0.018 0.000 1.994 69 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 69 L C 2.282 179.149 176.870 -0.005 0.000 1.071 69 L CA 1.417 56.261 54.840 0.007 0.000 0.745 69 L CB -0.705 41.359 42.059 0.009 0.000 0.892 69 L HN 0.169 nan 8.230 nan 0.000 0.431 70 L N 0.135 121.353 121.223 -0.007 0.000 2.013 70 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 70 L C 2.746 179.600 176.870 -0.027 0.000 1.073 70 L CA 2.312 57.138 54.840 -0.022 0.000 0.753 70 L CB -0.889 41.155 42.059 -0.025 0.000 0.890 70 L HN 0.439 nan 8.230 nan 0.000 0.432 71 R N -0.734 119.756 120.500 -0.018 0.000 2.091 71 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 71 R C 2.113 178.405 176.300 -0.013 0.000 1.136 71 R CA 1.500 57.590 56.100 -0.017 0.000 0.959 71 R CB -0.401 29.895 30.300 -0.008 0.000 0.856 71 R HN 0.559 nan 8.270 nan 0.000 0.437 72 A N -0.013 122.803 122.820 -0.007 0.000 1.929 72 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 72 A C 2.187 179.768 177.584 -0.005 0.000 1.176 72 A CA 1.232 53.267 52.037 -0.003 0.000 0.628 72 A CB -0.211 18.790 19.000 0.001 0.000 0.816 72 A HN 0.224 nan 8.150 nan 0.000 0.444 73 V N 0.001 119.909 119.914 -0.010 0.000 2.453 73 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 73 V C 2.506 178.594 176.094 -0.009 0.000 1.048 73 V CA 1.641 63.936 62.300 -0.009 0.000 1.049 73 V CB -0.763 31.052 31.823 -0.014 0.000 0.672 73 V HN 0.542 nan 8.190 nan 0.000 0.457 74 L N -0.048 121.161 121.223 -0.024 0.000 2.046 74 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 74 L C 2.669 179.535 176.870 -0.005 0.000 1.077 74 L CA 1.819 56.641 54.840 -0.029 0.000 0.747 74 L CB -0.528 41.488 42.059 -0.072 0.000 0.896 74 L HN 0.348 nan 8.230 nan 0.000 0.432 75 E N 0.398 120.595 120.200 -0.006 0.000 2.058 75 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 75 E C 2.105 178.710 176.600 0.008 0.000 0.997 75 E CA 1.637 58.038 56.400 0.002 0.000 0.801 75 E CB -0.157 29.544 29.700 0.001 0.000 0.746 75 E HN 0.383 nan 8.360 nan 0.000 0.450 76 A N -0.168 122.656 122.820 0.007 0.000 1.877 76 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 76 A C 2.139 179.731 177.584 0.014 0.000 1.186 76 A CA 2.509 54.552 52.037 0.010 0.000 0.620 76 A CB -0.327 18.678 19.000 0.010 0.000 0.822 76 A HN 0.543 nan 8.150 nan 0.000 0.443 77 V N -4.510 115.415 119.914 0.018 0.000 3.392 77 V HA 0.449 4.569 4.120 -0.000 0.000 0.294 77 V C 1.619 177.741 176.094 0.046 0.000 1.561 77 V CA 0.701 63.015 62.300 0.023 0.000 1.056 77 V CB -0.425 31.407 31.823 0.015 0.000 0.882 77 V HN 0.413 nan 8.190 nan 0.000 0.440 78 G N 2.172 111.011 108.800 0.064 0.000 2.499 78 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.221 78 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.221 78 G C 1.161 176.136 174.900 0.126 0.000 1.109 78 G CA 1.333 46.520 45.100 0.145 0.000 0.749 78 G HN 0.779 nan 8.290 nan 0.000 0.568 79 D N 1.048 121.483 120.400 0.059 0.000 2.183 79 D HA -0.117 4.523 4.640 -0.000 0.000 0.203 79 D C 2.103 178.406 176.300 0.006 0.000 0.969 79 D CA 1.014 55.032 54.000 0.030 0.000 0.842 79 D CB -0.243 40.568 40.800 0.018 0.000 0.957 79 D HN 0.595 nan 8.370 nan 0.000 0.484 80 R N -0.495 120.006 120.500 0.003 0.000 2.549 80 R HA 0.628 4.968 4.340 -0.000 0.000 0.361 80 R C 0.036 176.319 176.300 -0.028 0.000 0.969 80 R CA -0.342 55.747 56.100 -0.019 0.000 1.158 80 R CB 0.836 31.128 30.300 -0.014 0.000 1.456 80 R HN 0.106 nan 8.270 nan 0.000 0.540 81 A N 1.175 123.985 122.820 -0.017 0.000 2.587 81 A HA 0.712 5.032 4.320 -0.000 0.000 0.293 81 A C -1.269 176.309 177.584 -0.011 0.000 1.087 81 A CA -1.092 50.931 52.037 -0.023 0.000 0.692 81 A CB 1.324 20.319 19.000 -0.008 0.000 1.291 81 A HN 0.104 nan 8.150 nan 0.000 0.407 82 R N 0.461 120.943 120.500 -0.030 0.000 2.349 82 R HA 0.531 4.871 4.340 -0.000 0.000 0.299 82 R C -1.004 175.409 176.300 0.189 0.000 1.027 82 R CA -0.535 55.588 56.100 0.039 0.000 0.958 82 R CB 0.971 31.226 30.300 -0.076 0.000 1.047 82 R HN 0.411 nan 8.270 nan 0.000 0.468 83 V N 5.060 125.222 119.914 0.414 0.000 2.334 83 V HA 0.296 4.416 4.120 -0.000 0.000 0.281 83 V C -0.004 176.109 176.094 0.031 0.000 1.016 83 V CA -0.850 61.512 62.300 0.103 0.000 0.832 83 V CB 1.313 33.137 31.823 0.002 0.000 0.999 83 V HN 0.442 nan 8.190 nan 0.000 0.439 84 I N 4.187 124.751 120.570 -0.010 0.000 2.359 84 I HA 0.696 4.866 4.170 -0.000 0.000 0.294 84 I C 0.565 176.654 176.117 -0.048 0.000 0.987 84 I CA -1.079 60.199 61.300 -0.036 0.000 1.225 84 I CB 1.369 39.317 38.000 -0.086 0.000 1.366 84 I HN 0.664 nan 8.210 nan 0.000 0.466 85 A N 4.545 127.341 122.820 -0.041 0.000 2.305 85 A HA 0.761 5.081 4.320 -0.000 0.000 0.322 85 A C 0.397 177.967 177.584 -0.022 0.000 1.187 85 A CA -0.502 51.516 52.037 -0.033 0.000 0.825 85 A CB 0.745 19.726 19.000 -0.033 0.000 1.164 85 A HN 0.843 nan 8.150 nan 0.000 0.498 86 G N 0.517 109.311 108.800 -0.010 0.000 2.351 86 G HA2 0.506 4.466 3.960 -0.000 0.000 0.287 86 G HA3 0.506 4.466 3.960 -0.000 0.000 0.287 86 G C 0.515 175.422 174.900 0.012 0.000 1.159 86 G CA 0.421 45.530 45.100 0.016 0.000 0.929 86 G HN 1.381 nan 8.290 nan 0.000 0.435 87 A N 2.456 125.286 122.820 0.016 0.000 2.469 87 A HA 0.596 4.916 4.320 -0.000 0.000 0.245 87 A C 1.325 178.899 177.584 -0.016 0.000 1.221 87 A CA 0.500 52.529 52.037 -0.015 0.000 0.946 87 A CB 0.363 19.349 19.000 -0.024 0.000 1.049 87 A HN 0.967 nan 8.150 nan 0.000 0.529 88 G N 0.497 109.331 108.800 0.058 0.000 2.353 88 G HA2 0.473 4.433 3.960 -0.000 0.000 0.284 88 G HA3 0.473 4.433 3.960 -0.000 0.000 0.284 88 G C 0.102 175.062 174.900 0.099 0.000 1.172 88 G CA 0.630 45.793 45.100 0.104 0.000 0.854 88 G HN 0.529 nan 8.290 nan 0.000 0.485 89 T N -1.068 113.518 114.554 0.054 0.000 2.693 89 T HA 0.401 4.751 4.350 -0.000 0.000 0.278 89 T C 0.840 175.429 174.700 -0.185 0.000 0.994 89 T CA -0.732 61.379 62.100 0.017 0.000 1.033 89 T CB 1.015 69.939 68.868 0.092 0.000 1.342 89 T HN 0.742 nan 8.240 nan 0.000 0.538 90 Y N -0.789 119.186 120.300 -0.542 0.000 2.471 90 Y HA 0.394 4.944 4.550 -0.000 0.000 0.286 90 Y C 0.151 175.904 175.900 -0.246 0.000 1.188 90 Y CA -1.000 56.753 58.100 -0.577 0.000 1.286 90 Y CB 0.218 38.265 38.460 -0.689 0.000 1.072 90 Y HN 0.394 nan 8.280 nan 0.000 0.517 91 D N 1.482 121.994 120.400 0.187 0.000 2.440 91 D HA 0.144 4.784 4.640 -0.000 0.000 0.239 91 D C 0.529 176.931 176.300 0.171 0.000 1.084 91 D CA -0.254 53.823 54.000 0.128 0.000 0.843 91 D CB 2.136 43.065 40.800 0.215 0.000 1.097 91 D HN 0.103 nan 8.370 nan 0.000 0.531 92 T N 2.192 116.839 114.554 0.154 0.000 2.746 92 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 92 T C 1.854 176.585 174.700 0.052 0.000 1.039 92 T CA 1.534 63.718 62.100 0.142 0.000 1.142 92 T CB 0.019 68.965 68.868 0.130 0.000 0.866 92 T HN 0.548 nan 8.240 nan 0.000 0.444 93 A N 0.839 123.698 122.820 0.066 0.000 1.940 93 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 93 A C 2.088 179.744 177.584 0.119 0.000 1.176 93 A CA 1.951 54.026 52.037 0.062 0.000 0.631 93 A CB -0.916 18.112 19.000 0.046 0.000 0.814 93 A HN 0.768 nan 8.150 nan 0.000 0.446 94 H N -0.751 118.338 119.070 0.032 0.000 2.372 94 H HA -0.047 4.509 4.556 -0.000 0.000 0.301 94 H C 2.309 177.661 175.328 0.040 0.000 1.065 94 H CA 1.035 57.109 56.048 0.044 0.000 1.364 94 H CB 0.256 30.062 29.762 0.074 0.000 1.406 94 H HN 0.490 nan 8.280 nan 0.000 0.521 95 S N 0.839 116.540 115.700 0.001 0.000 2.374 95 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 95 S C 2.183 176.745 174.600 -0.062 0.000 1.037 95 S CA 1.507 59.658 58.200 -0.082 0.000 1.024 95 S CB -0.278 62.896 63.200 -0.043 0.000 0.861 95 S HN 0.352 nan 8.310 nan 0.000 0.456 96 I N 1.216 121.763 120.570 -0.039 0.000 2.163 96 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 96 I C 2.757 178.877 176.117 0.006 0.000 1.085 96 I CA 1.353 62.636 61.300 -0.028 0.000 1.347 96 I CB -0.309 37.676 38.000 -0.024 0.000 1.044 96 I HN 0.185 nan 8.210 nan 0.000 0.408 97 R N -0.064 120.466 120.500 0.051 0.000 2.073 97 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 97 R C 2.275 178.608 176.300 0.055 0.000 1.134 97 R CA 1.319 57.462 56.100 0.073 0.000 0.952 97 R CB -0.520 29.864 30.300 0.141 0.000 0.850 97 R HN 0.226 nan 8.270 nan 0.000 0.433 98 L N 0.706 121.949 121.223 0.034 0.000 2.027 98 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 98 L C 2.321 179.182 176.870 -0.015 0.000 1.074 98 L CA 1.923 56.759 54.840 -0.007 0.000 0.745 98 L CB -1.015 40.974 42.059 -0.116 0.000 0.898 98 L HN 0.138 nan 8.230 nan 0.000 0.433 99 A N -0.661 122.143 122.820 -0.027 0.000 1.892 99 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 99 A C 2.351 179.927 177.584 -0.014 0.000 1.188 99 A CA 2.251 54.274 52.037 -0.024 0.000 0.631 99 A CB -0.555 18.424 19.000 -0.036 0.000 0.822 99 A HN 0.496 nan 8.150 nan 0.000 0.447 100 K N -0.615 119.781 120.400 -0.006 0.000 2.026 100 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 100 K C 2.345 178.947 176.600 0.003 0.000 1.048 100 K CA 1.143 57.431 56.287 0.000 0.000 0.929 100 K CB -0.343 32.161 32.500 0.006 0.000 0.713 100 K HN 0.457 nan 8.250 nan 0.000 0.439 101 A N 0.977 123.802 122.820 0.009 0.000 1.933 101 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 101 A C 2.397 179.980 177.584 -0.001 0.000 1.175 101 A CA 1.498 53.541 52.037 0.010 0.000 0.628 101 A CB -0.919 18.095 19.000 0.024 0.000 0.814 101 A HN 0.420 nan 8.150 nan 0.000 0.444 102 C N -1.075 118.221 119.300 -0.007 0.000 2.446 102 C HA 0.110 4.570 4.460 -0.000 0.000 0.277 102 C C 3.306 178.279 174.990 -0.027 0.000 1.275 102 C CA 0.603 59.610 59.018 -0.020 0.000 1.727 102 C CB -1.346 26.381 27.740 -0.022 0.000 2.010 102 C HN 0.709 nan 8.230 nan 0.000 0.486 103 A N 0.781 123.589 122.820 -0.019 0.000 1.908 103 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 103 A C 2.345 179.920 177.584 -0.015 0.000 1.181 103 A CA 2.129 54.157 52.037 -0.016 0.000 0.627 103 A CB -0.917 18.079 19.000 -0.006 0.000 0.818 103 A HN 0.595 nan 8.150 nan 0.000 0.445 104 A N -0.691 122.123 122.820 -0.010 0.000 2.067 104 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 104 A C 1.785 179.361 177.584 -0.014 0.000 1.158 104 A CA 1.436 53.468 52.037 -0.007 0.000 0.661 104 A CB -0.283 18.717 19.000 -0.001 0.000 0.801 104 A HN 0.479 nan 8.150 nan 0.000 0.452 105 E N -1.278 118.908 120.200 -0.023 0.000 2.371 105 E HA 0.117 4.467 4.350 -0.000 0.000 0.194 105 E C 1.200 177.767 176.600 -0.056 0.000 1.012 105 E CA 0.805 57.185 56.400 -0.033 0.000 0.860 105 E CB -0.077 29.603 29.700 -0.034 0.000 0.811 105 E HN 0.818 nan 8.360 nan 0.000 0.502 106 G N 1.118 109.878 108.800 -0.067 0.000 2.135 106 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.183 106 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.183 106 G C 0.391 175.166 174.900 -0.208 0.000 1.004 106 G CA -0.018 45.021 45.100 -0.102 0.000 0.677 106 G HN 0.456 nan 8.290 nan 0.000 0.512 107 A N -0.383 122.339 122.820 -0.163 0.000 2.540 107 A HA 0.513 4.833 4.320 -0.000 0.000 0.239 107 A C 1.031 178.505 177.584 -0.183 0.000 1.061 107 A CA 1.225 53.143 52.037 -0.199 0.000 0.758 107 A CB 0.025 18.970 19.000 -0.092 0.000 0.991 107 A HN 0.678 nan 8.150 nan 0.000 0.502 108 H N 1.191 120.261 119.070 -0.001 0.000 2.495 108 H HA 0.279 4.835 4.556 -0.000 0.000 0.287 108 H C 1.210 176.552 175.328 0.022 0.000 1.033 108 H CA 0.889 56.943 56.048 0.011 0.000 1.307 108 H CB 0.356 30.119 29.762 0.002 0.000 1.401 108 H HN 0.863 nan 8.280 nan 0.000 0.555 109 G N -0.763 108.088 108.800 0.087 0.000 2.550 109 G HA2 0.481 4.441 3.960 -0.000 0.000 0.293 109 G HA3 0.481 4.441 3.960 -0.000 0.000 0.293 109 G C -1.938 172.961 174.900 -0.002 0.000 1.402 109 G CA -0.916 44.212 45.100 0.048 0.000 0.784 109 G HN 0.020 nan 8.290 nan 0.000 0.482 110 L N -0.045 121.167 121.223 -0.018 0.000 2.362 110 L HA 0.670 5.010 4.340 -0.000 0.000 0.271 110 L C -1.005 175.843 176.870 -0.037 0.000 1.002 110 L CA -0.957 53.868 54.840 -0.026 0.000 0.818 110 L CB 2.181 44.227 42.059 -0.021 0.000 1.298 110 L HN 0.452 nan 8.230 nan 0.000 0.420 111 L N 3.729 124.936 121.223 -0.027 0.000 2.305 111 L HA 0.609 4.949 4.340 -0.000 0.000 0.284 111 L C -0.936 175.982 176.870 0.081 0.000 1.013 111 L CA -0.227 54.603 54.840 -0.016 0.000 0.819 111 L CB 1.682 43.697 42.059 -0.074 0.000 1.227 111 L HN 0.295 nan 8.230 nan 0.000 0.417 112 V N 6.275 126.278 119.914 0.147 0.000 2.349 112 V HA 0.357 4.477 4.120 -0.000 0.000 0.284 112 V C 0.023 176.359 176.094 0.403 0.000 1.014 112 V CA -0.698 61.754 62.300 0.255 0.000 0.826 112 V CB 1.559 33.543 31.823 0.268 0.000 1.009 112 V HN 0.581 nan 8.190 nan 0.000 0.431 113 V N 4.651 124.776 119.914 0.351 0.000 2.881 113 V HA 0.276 4.396 4.120 -0.000 0.000 0.303 113 V C 0.934 177.193 176.094 0.276 0.000 1.070 113 V CA 0.262 62.715 62.300 0.256 0.000 1.074 113 V CB 1.978 33.875 31.823 0.123 0.000 1.012 113 V HN 0.976 nan 8.190 nan 0.000 0.482 114 T N 8.269 122.960 114.554 0.228 0.000 2.829 114 T HA 0.132 4.482 4.350 -0.000 0.000 0.293 114 T C -2.463 172.190 174.700 -0.077 0.000 0.970 114 T CA -0.296 61.897 62.100 0.155 0.000 1.168 114 T CB 0.460 69.415 68.868 0.146 0.000 0.911 114 T HN 0.604 nan 8.240 nan 0.000 0.535 115 P HA -0.030 nan 4.420 nan 0.000 0.259 115 P C -0.710 176.422 177.300 -0.281 0.000 1.155 115 P CA 0.365 63.167 63.100 -0.497 0.000 0.759 115 P CB -0.045 31.296 31.700 -0.599 0.000 0.753 116 Y N 2.627 122.942 120.300 0.024 0.000 2.519 116 Y HA 0.435 4.985 4.550 -0.000 0.000 0.324 116 Y C 1.549 177.610 175.900 0.268 0.000 1.214 116 Y CA -1.224 56.917 58.100 0.070 0.000 1.260 116 Y CB -0.008 38.444 38.460 -0.013 0.000 1.311 116 Y HN 0.518 nan 8.280 nan 0.000 0.505 117 Y N 0.028 120.479 120.300 0.253 0.000 2.760 117 Y HA -0.442 4.108 4.550 -0.000 0.000 0.484 117 Y C 1.938 177.906 175.900 0.113 0.000 1.172 117 Y CA 3.262 61.491 58.100 0.215 0.000 2.808 117 Y CB -1.922 36.754 38.460 0.360 0.000 0.948 117 Y HN 0.791 nan 8.280 nan 0.000 0.551 118 S N 1.169 116.841 115.700 -0.047 0.000 2.527 118 S HA 0.088 4.558 4.470 -0.000 0.000 0.222 118 S C 0.701 175.195 174.600 -0.177 0.000 0.985 118 S CA 0.697 58.762 58.200 -0.225 0.000 0.921 118 S CB -0.320 62.794 63.200 -0.143 0.000 0.772 118 S HN 0.541 nan 8.310 nan 0.000 0.529 119 K N 1.249 121.580 120.400 -0.115 0.000 3.653 119 K HA -0.097 4.223 4.320 -0.000 0.000 0.275 119 K C -2.706 173.842 176.600 -0.086 0.000 0.962 119 K CA 0.392 56.626 56.287 -0.087 0.000 0.773 119 K CB -1.795 30.654 32.500 -0.085 0.000 1.463 119 K HN 0.464 nan 8.250 nan 0.000 0.450 120 P HA 0.205 nan 4.420 nan 0.000 0.274 120 P C -2.158 175.108 177.300 -0.055 0.000 1.237 120 P CA -1.262 61.784 63.100 -0.090 0.000 0.793 120 P CB 0.088 31.713 31.700 -0.126 0.000 0.977 121 P HA 0.035 nan 4.420 nan 0.000 0.271 121 P C 0.817 178.116 177.300 -0.001 0.000 1.233 121 P CA -0.067 63.024 63.100 -0.016 0.000 0.789 121 P CB 0.653 32.346 31.700 -0.013 0.000 0.951 122 Q N 1.181 120.993 119.800 0.020 0.000 2.152 122 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 122 Q C 2.109 178.140 176.000 0.051 0.000 0.985 122 Q CA 1.891 57.721 55.803 0.045 0.000 0.863 122 Q CB -0.500 28.268 28.738 0.050 0.000 0.904 122 Q HN 0.616 nan 8.270 nan 0.000 0.422 123 R N -0.574 119.946 120.500 0.034 0.000 2.115 123 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 123 R C 2.150 178.468 176.300 0.031 0.000 1.100 123 R CA 1.419 57.541 56.100 0.036 0.000 0.980 123 R CB -0.783 29.533 30.300 0.025 0.000 0.875 123 R HN 0.177 nan 8.270 nan 0.000 0.445 124 G N 2.013 110.818 108.800 0.008 0.000 2.408 124 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 124 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 124 G C 1.591 176.483 174.900 -0.015 0.000 1.150 124 G CA 0.427 45.520 45.100 -0.011 0.000 0.776 124 G HN 0.161 nan 8.290 nan 0.000 0.542 125 L N -0.247 120.969 121.223 -0.012 0.000 2.046 125 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 125 L C 2.980 179.931 176.870 0.134 0.000 1.077 125 L CA 1.511 56.337 54.840 -0.023 0.000 0.747 125 L CB -0.416 41.698 42.059 0.091 0.000 0.896 125 L HN 0.333 nan 8.230 nan 0.000 0.432 126 Q N -0.129 119.771 119.800 0.166 0.000 2.079 126 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 126 Q C 2.302 178.393 176.000 0.151 0.000 0.974 126 Q CA 1.634 57.556 55.803 0.198 0.000 0.840 126 Q CB -0.022 28.795 28.738 0.132 0.000 0.898 126 Q HN 0.505 nan 8.270 nan 0.000 0.430 127 A N 0.083 122.959 122.820 0.093 0.000 1.883 127 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 127 A C 1.782 179.396 177.584 0.050 0.000 1.186 127 A CA 1.988 54.062 52.037 0.063 0.000 0.624 127 A CB -1.072 17.952 19.000 0.039 0.000 0.822 127 A HN 0.693 nan 8.150 nan 0.000 0.444 128 H N -1.637 117.383 119.070 -0.083 0.000 2.270 128 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 128 H C 1.645 176.892 175.328 -0.136 0.000 1.077 128 H CA 2.359 58.303 56.048 -0.173 0.000 1.294 128 H CB -0.376 29.178 29.762 -0.347 0.000 1.371 128 H HN 0.397 nan 8.280 nan 0.000 0.491 129 F N 0.313 120.270 119.950 0.012 0.000 2.234 129 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 129 F C 2.720 178.431 175.800 -0.147 0.000 1.087 129 F CA 1.535 59.489 58.000 -0.076 0.000 1.340 129 F CB -0.817 38.194 39.000 0.019 0.000 1.031 129 F HN 0.217 nan 8.300 nan 0.000 0.500 130 T N -0.243 114.371 114.554 0.100 0.000 2.737 130 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 130 T C 2.346 177.036 174.700 -0.016 0.000 1.038 130 T CA 1.340 63.467 62.100 0.045 0.000 1.144 130 T CB -0.656 68.282 68.868 0.116 0.000 0.866 130 T HN 0.269 nan 8.240 nan 0.000 0.434 131 A N 0.938 123.732 122.820 -0.043 0.000 1.933 131 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 131 A C 2.559 180.077 177.584 -0.110 0.000 1.175 131 A CA 1.367 53.364 52.037 -0.066 0.000 0.628 131 A CB -0.935 18.014 19.000 -0.084 0.000 0.814 131 A HN 0.367 nan 8.150 nan 0.000 0.444 132 V N -0.292 119.509 119.914 -0.188 0.000 2.379 132 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 132 V C 3.032 179.044 176.094 -0.136 0.000 1.044 132 V CA 1.686 63.883 62.300 -0.171 0.000 1.036 132 V CB -1.241 30.449 31.823 -0.222 0.000 0.664 132 V HN 0.597 nan 8.190 nan 0.000 0.453 133 A N -0.020 122.677 122.820 -0.205 0.000 1.940 133 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 133 A C 1.908 179.380 177.584 -0.187 0.000 1.176 133 A CA 2.113 53.924 52.037 -0.376 0.000 0.631 133 A CB -0.579 17.828 19.000 -0.988 0.000 0.814 133 A HN 0.539 nan 8.150 nan 0.000 0.446 134 D N -0.322 120.057 120.400 -0.036 0.000 2.348 134 D HA 0.115 4.755 4.640 -0.000 0.000 0.216 134 D C 2.016 178.336 176.300 0.035 0.000 0.970 134 D CA 1.001 55.061 54.000 0.099 0.000 0.889 134 D CB -0.167 40.699 40.800 0.110 0.000 0.912 134 D HN 0.458 nan 8.370 nan 0.000 0.524 135 A N 0.221 123.035 122.820 -0.009 0.000 1.968 135 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 135 A C 1.441 179.024 177.584 -0.001 0.000 1.169 135 A CA 1.547 53.578 52.037 -0.011 0.000 0.638 135 A CB -0.126 18.856 19.000 -0.030 0.000 0.812 135 A HN 0.351 nan 8.150 nan 0.000 0.446 136 T N -5.445 109.108 114.554 -0.002 0.000 2.812 136 T HA 0.482 4.832 4.350 -0.000 0.000 0.294 136 T C -0.206 174.503 174.700 0.014 0.000 1.159 136 T CA -0.495 61.608 62.100 0.004 0.000 1.008 136 T CB 1.199 70.065 68.868 -0.003 0.000 1.289 136 T HN -0.051 nan 8.240 nan 0.000 0.514 137 E N 0.351 120.561 120.200 0.017 0.000 2.489 137 E HA 0.244 4.594 4.350 -0.000 0.000 0.193 137 E C 0.436 177.045 176.600 0.016 0.000 1.057 137 E CA -0.031 56.382 56.400 0.022 0.000 0.866 137 E CB -0.150 29.567 29.700 0.027 0.000 0.916 137 E HN 0.533 nan 8.360 nan 0.000 0.500 138 L N 2.465 123.693 121.223 0.009 0.000 2.426 138 L HA 0.147 4.487 4.340 -0.000 0.000 0.271 138 L C -2.025 174.832 176.870 -0.021 0.000 1.169 138 L CA -1.804 53.043 54.840 0.012 0.000 0.836 138 L CB -0.216 41.849 42.059 0.011 0.000 1.112 138 L HN -0.253 nan 8.230 nan 0.000 0.465 139 P HA 0.051 nan 4.420 nan 0.000 0.264 139 P C -0.721 176.548 177.300 -0.052 0.000 1.193 139 P CA 0.258 63.313 63.100 -0.075 0.000 0.763 139 P CB 0.559 32.303 31.700 0.073 0.000 0.810 140 M N 4.341 123.884 119.600 -0.094 0.000 2.321 140 M HA 0.375 4.855 4.480 -0.000 0.000 0.315 140 M C -1.526 174.718 176.300 -0.094 0.000 1.052 140 M CA -0.825 54.425 55.300 -0.083 0.000 0.936 140 M CB 1.055 33.596 32.600 -0.099 0.000 1.639 140 M HN 0.125 nan 8.290 nan 0.000 0.433 141 L N 5.655 126.824 121.223 -0.090 0.000 2.307 141 L HA 0.487 4.827 4.340 -0.000 0.000 0.282 141 L C -0.685 176.115 176.870 -0.117 0.000 1.051 141 L CA -0.840 53.929 54.840 -0.119 0.000 0.804 141 L CB 1.401 43.368 42.059 -0.154 0.000 1.197 141 L HN 0.707 nan 8.230 nan 0.000 0.431 142 L N 3.096 124.198 121.223 -0.202 0.000 2.397 142 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 142 L C -0.736 176.093 176.870 -0.068 0.000 1.148 142 L CA -0.263 54.418 54.840 -0.265 0.000 0.825 142 L CB 0.370 42.109 42.059 -0.533 0.000 1.117 142 L HN 0.445 nan 8.230 nan 0.000 0.456 143 Y N 2.836 123.077 120.300 -0.099 0.000 2.447 143 Y HA 0.283 4.833 4.550 -0.000 0.000 0.325 143 Y C -0.717 175.189 175.900 0.010 0.000 0.976 143 Y CA -1.949 56.122 58.100 -0.049 0.000 1.280 143 Y CB 0.848 39.309 38.460 0.001 0.000 1.104 143 Y HN 0.483 nan 8.280 nan 0.000 0.486 144 D N 6.605 127.088 120.400 0.139 0.000 2.380 144 D HA 0.224 4.864 4.640 -0.000 0.000 0.230 144 D C -0.675 175.634 176.300 0.015 0.000 1.154 144 D CA 0.296 54.320 54.000 0.041 0.000 0.859 144 D CB 0.157 40.978 40.800 0.035 0.000 1.045 144 D HN 0.689 nan 8.370 nan 0.000 0.495 145 I N 6.119 126.631 120.570 -0.097 0.000 2.867 145 I HA 0.221 4.391 4.170 -0.000 0.000 0.282 145 I C -1.976 174.115 176.117 -0.043 0.000 1.437 145 I CA -1.925 59.315 61.300 -0.100 0.000 0.918 145 I CB 1.695 39.510 38.000 -0.310 0.000 1.612 145 I HN 0.154 nan 8.210 nan 0.000 0.592 146 P HA -0.040 nan 4.420 nan 0.000 0.219 146 P C 1.575 178.893 177.300 0.030 0.000 1.150 146 P CA 1.275 64.393 63.100 0.031 0.000 0.814 146 P CB 0.133 31.864 31.700 0.050 0.000 0.787 147 G N 0.219 109.038 108.800 0.031 0.000 2.450 147 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 147 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 147 G C 1.803 176.714 174.900 0.019 0.000 1.130 147 G CA 0.520 45.638 45.100 0.030 0.000 0.760 147 G HN 0.279 nan 8.290 nan 0.000 0.557 148 R N -0.442 120.057 120.500 -0.001 0.000 2.123 148 R HA 0.160 4.500 4.340 -0.000 0.000 0.209 148 R C 2.811 179.122 176.300 0.018 0.000 1.078 148 R CA 0.782 56.872 56.100 -0.016 0.000 1.028 148 R CB -0.118 30.141 30.300 -0.069 0.000 0.939 148 R HN 0.235 nan 8.270 nan 0.000 0.463 149 S N 0.186 115.904 115.700 0.029 0.000 2.461 149 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 149 S C 1.117 175.776 174.600 0.100 0.000 1.005 149 S CA 0.768 59.032 58.200 0.106 0.000 0.942 149 S CB 0.532 63.776 63.200 0.073 0.000 0.776 149 S HN 0.520 nan 8.310 nan 0.000 0.514 150 A N -0.275 122.582 122.820 0.062 0.000 3.384 150 A HA -0.140 4.180 4.320 -0.000 0.000 0.260 150 A C 0.441 178.044 177.584 0.031 0.000 1.168 150 A CA 0.750 52.816 52.037 0.048 0.000 1.253 150 A CB -2.298 16.737 19.000 0.058 0.000 1.122 150 A HN 1.210 nan 8.150 nan 0.000 0.934 151 V N -3.692 116.242 119.914 0.032 0.000 2.971 151 V HA 0.913 5.033 4.120 -0.000 0.000 0.309 151 V C -2.945 173.176 176.094 0.045 0.000 1.130 151 V CA -1.633 60.685 62.300 0.029 0.000 0.964 151 V CB 2.336 34.168 31.823 0.015 0.000 1.029 151 V HN 0.423 nan 8.190 nan 0.000 0.427 152 P HA 0.569 nan 4.420 nan 0.000 0.285 152 P C -0.560 176.792 177.300 0.088 0.000 1.269 152 P CA -0.663 62.479 63.100 0.070 0.000 0.844 152 P CB 1.553 33.295 31.700 0.070 0.000 1.094 153 I N 1.129 121.759 120.570 0.101 0.000 2.347 153 I HA 0.158 4.328 4.170 -0.000 0.000 0.294 153 I C 1.060 177.229 176.117 0.088 0.000 1.090 153 I CA -0.288 61.078 61.300 0.110 0.000 1.314 153 I CB -0.314 37.733 38.000 0.077 0.000 1.423 153 I HN 0.206 nan 8.210 nan 0.000 0.503 154 E N 7.531 127.782 120.200 0.085 0.000 2.418 154 E HA -0.011 4.339 4.350 -0.000 0.000 0.261 154 E C -1.484 175.163 176.600 0.079 0.000 1.070 154 E CA -1.241 55.206 56.400 0.077 0.000 0.931 154 E CB 0.410 30.150 29.700 0.066 0.000 0.954 154 E HN 0.369 nan 8.360 nan 0.000 0.439 155 P HA -0.208 nan 4.420 nan 0.000 0.216 155 P C 0.475 177.817 177.300 0.071 0.000 1.157 155 P CA 1.341 64.493 63.100 0.086 0.000 0.880 155 P CB 0.198 31.947 31.700 0.081 0.000 0.791 156 D N -1.638 118.799 120.400 0.061 0.000 2.178 156 D HA -0.094 4.545 4.640 -0.000 0.000 0.202 156 D C 1.831 178.165 176.300 0.056 0.000 0.974 156 D CA 1.295 55.327 54.000 0.054 0.000 0.841 156 D CB -1.014 39.814 40.800 0.047 0.000 0.953 156 D HN 0.177 nan 8.370 nan 0.000 0.478 157 T N 1.220 115.812 114.554 0.063 0.000 2.720 157 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 157 T C 2.209 176.942 174.700 0.054 0.000 1.037 157 T CA 0.635 62.778 62.100 0.072 0.000 1.144 157 T CB -0.156 68.768 68.868 0.094 0.000 0.864 157 T HN 0.191 nan 8.240 nan 0.000 0.444 158 I N 0.857 121.454 120.570 0.044 0.000 2.179 158 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 158 I C 2.864 179.002 176.117 0.035 0.000 1.088 158 I CA 1.398 62.710 61.300 0.020 0.000 1.357 158 I CB -0.461 37.570 38.000 0.052 0.000 1.051 158 I HN 0.192 nan 8.210 nan 0.000 0.409 159 R N 0.939 121.471 120.500 0.053 0.000 2.083 159 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 159 R C 2.499 178.826 176.300 0.044 0.000 1.137 159 R CA 1.619 57.750 56.100 0.051 0.000 0.951 159 R CB -0.602 29.728 30.300 0.051 0.000 0.851 159 R HN 0.373 nan 8.270 nan 0.000 0.434 160 A N 1.422 124.270 122.820 0.046 0.000 1.892 160 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 160 A C 2.215 179.832 177.584 0.054 0.000 1.188 160 A CA 1.405 53.471 52.037 0.049 0.000 0.631 160 A CB -0.631 18.403 19.000 0.056 0.000 0.822 160 A HN 0.212 nan 8.150 nan 0.000 0.447 161 L N -0.995 120.256 121.223 0.048 0.000 2.217 161 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 161 L C 2.986 179.882 176.870 0.044 0.000 1.107 161 L CA 0.680 55.547 54.840 0.045 0.000 0.783 161 L CB -0.469 41.583 42.059 -0.012 0.000 0.919 161 L HN 0.448 nan 8.230 nan 0.000 0.442 162 A N 0.241 123.079 122.820 0.029 0.000 2.084 162 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 162 A C 2.427 180.034 177.584 0.039 0.000 1.161 162 A CA 1.952 54.008 52.037 0.030 0.000 0.653 162 A CB -0.553 18.469 19.000 0.038 0.000 0.802 162 A HN 0.544 nan 8.150 nan 0.000 0.457 163 S N -1.202 114.524 115.700 0.044 0.000 2.522 163 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 163 S C 0.872 175.487 174.600 0.025 0.000 0.986 163 S CA 0.018 58.234 58.200 0.026 0.000 0.929 163 S CB -0.520 62.689 63.200 0.016 0.000 0.769 163 S HN 0.638 nan 8.310 nan 0.000 0.529 164 H N 4.347 123.404 119.070 -0.021 0.000 2.848 164 H HA 0.166 4.722 4.556 -0.000 0.000 0.317 164 H C -1.589 173.706 175.328 -0.055 0.000 1.046 164 H CA -1.410 54.620 56.048 -0.030 0.000 1.470 164 H CB 1.347 31.093 29.762 -0.026 0.000 1.483 164 H HN 0.106 nan 8.280 nan 0.000 0.548 165 P HA -0.116 nan 4.420 nan 0.000 0.222 165 P C 0.478 177.788 177.300 0.017 0.000 1.147 165 P CA 0.918 64.010 63.100 -0.014 0.000 0.790 165 P CB 0.613 32.269 31.700 -0.073 0.000 0.780 166 N N -0.442 118.402 118.700 0.240 0.000 2.280 166 N HA 0.120 4.860 4.740 -0.000 0.000 0.192 166 N C 0.624 176.074 175.510 -0.101 0.000 1.109 166 N CA 0.125 53.182 53.050 0.011 0.000 0.855 166 N CB 0.390 38.896 38.487 0.032 0.000 0.974 166 N HN 0.287 nan 8.380 nan 0.000 0.482 167 I N 1.994 122.528 120.570 -0.059 0.000 2.287 167 I HA 0.065 4.235 4.170 -0.000 0.000 0.290 167 I C 1.236 177.294 176.117 -0.098 0.000 1.069 167 I CA -0.365 60.870 61.300 -0.109 0.000 1.237 167 I CB 1.095 39.029 38.000 -0.110 0.000 1.418 167 I HN -0.172 nan 8.210 nan 0.000 0.481 168 V N 2.417 122.262 119.914 -0.116 0.000 3.605 168 V HA 0.671 4.791 4.120 -0.000 0.000 0.284 168 V C 0.615 176.719 176.094 0.015 0.000 1.386 168 V CA 0.375 62.626 62.300 -0.082 0.000 1.053 168 V CB 0.047 31.748 31.823 -0.202 0.000 0.857 168 V HN 0.747 nan 8.190 nan 0.000 0.436 169 G N -0.912 107.869 108.800 -0.030 0.000 2.430 169 G HA2 0.575 4.535 3.960 -0.000 0.000 0.300 169 G HA3 0.575 4.535 3.960 -0.000 0.000 0.300 169 G C -1.734 173.051 174.900 -0.191 0.000 1.330 169 G CA 0.155 45.232 45.100 -0.040 0.000 0.813 169 G HN 0.369 nan 8.290 nan 0.000 0.487 173 A N 4.124 127.046 122.820 0.169 0.000 2.911 173 A HA 0.281 4.601 4.320 -0.000 0.000 0.304 173 A C 0.874 178.583 177.584 0.207 0.000 1.144 173 A CA -0.354 51.813 52.037 0.216 0.000 0.988 173 A CB 0.136 19.292 19.000 0.260 0.000 1.141 173 A HN 0.328 nan 8.150 nan 0.000 0.552 174 K N -0.616 119.945 120.400 0.269 0.000 2.481 174 K HA 0.455 4.775 4.320 -0.000 0.000 0.210 174 K C 0.812 177.569 176.600 0.262 0.000 1.161 174 K CA 0.924 57.352 56.287 0.234 0.000 1.023 174 K CB 0.332 32.957 32.500 0.208 0.000 0.971 174 K HN 1.020 nan 8.250 nan 0.000 0.577 175 A N 2.090 125.135 122.820 0.374 0.000 2.979 175 A HA -0.162 4.158 4.320 -0.000 0.000 0.260 175 A C -0.163 177.479 177.584 0.095 0.000 1.282 175 A CA 1.454 53.611 52.037 0.199 0.000 0.971 175 A CB -2.355 16.708 19.000 0.106 0.000 1.124 175 A HN 0.708 nan 8.150 nan 0.000 0.826 176 D N 0.350 120.883 120.400 0.222 0.000 2.688 176 D HA 0.348 4.988 4.640 -0.000 0.000 0.228 176 D C 0.991 177.328 176.300 0.061 0.000 1.116 176 D CA -0.041 54.054 54.000 0.159 0.000 1.023 176 D CB -0.224 40.713 40.800 0.228 0.000 1.100 176 D HN 0.562 nan 8.370 nan 0.000 0.487 177 L N 0.406 121.495 121.223 -0.223 0.000 1.988 177 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 177 L C 2.101 178.752 176.870 -0.365 0.000 1.071 177 L CA 1.199 55.660 54.840 -0.632 0.000 0.744 177 L CB -0.460 41.224 42.059 -0.625 0.000 0.893 177 L HN 0.305 nan 8.230 nan 0.000 0.433 178 H N -1.525 117.450 119.070 -0.158 0.000 2.423 178 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 178 H C 2.525 177.830 175.328 -0.038 0.000 1.075 178 H CA 1.462 57.458 56.048 -0.086 0.000 1.342 178 H CB 0.004 29.727 29.762 -0.066 0.000 1.395 178 H HN 0.245 nan 8.280 nan 0.000 0.530 179 S N -0.212 115.541 115.700 0.089 0.000 2.383 179 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 179 S C 2.488 177.120 174.600 0.052 0.000 1.026 179 S CA 1.164 59.410 58.200 0.076 0.000 0.981 179 S CB -0.642 62.615 63.200 0.095 0.000 0.818 179 S HN 0.532 nan 8.310 nan 0.000 0.472 180 G N 0.930 109.778 108.800 0.079 0.000 2.418 180 G HA2 0.012 3.972 3.960 -0.000 0.000 0.217 180 G HA3 0.012 3.972 3.960 -0.000 0.000 0.217 180 G C 1.766 176.525 174.900 -0.235 0.000 1.158 180 G CA 0.876 45.938 45.100 -0.063 0.000 0.771 180 G HN 0.758 nan 8.290 nan 0.000 0.545 181 A N 0.371 123.119 122.820 -0.119 0.000 1.927 181 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 181 A C 2.320 179.854 177.584 -0.085 0.000 1.185 181 A CA 2.521 54.484 52.037 -0.123 0.000 0.639 181 A CB -0.499 18.413 19.000 -0.147 0.000 0.820 181 A HN 0.443 nan 8.150 nan 0.000 0.451 182 Q N -0.198 119.575 119.800 -0.045 0.000 2.083 182 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 182 Q C 1.750 177.739 176.000 -0.018 0.000 0.969 182 Q CA 1.718 57.514 55.803 -0.011 0.000 0.838 182 Q CB -0.430 28.319 28.738 0.019 0.000 0.900 182 Q HN 0.694 nan 8.270 nan 0.000 0.436 183 I N -0.425 120.123 120.570 -0.038 0.000 2.179 183 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 183 I C 2.335 178.445 176.117 -0.012 0.000 1.088 183 I CA 1.167 62.467 61.300 -0.002 0.000 1.357 183 I CB -0.286 37.749 38.000 0.059 0.000 1.051 183 I HN 0.288 nan 8.210 nan 0.000 0.409 184 M N 0.245 119.774 119.600 -0.118 0.000 2.073 184 M HA -0.285 4.195 4.480 -0.000 0.000 0.258 184 M C 2.551 178.847 176.300 -0.007 0.000 1.070 184 M CA 2.345 57.608 55.300 -0.062 0.000 1.103 184 M CB -0.554 31.962 32.600 -0.140 0.000 1.321 184 M HN 0.378 nan 8.290 nan 0.000 0.405 185 A N 0.082 122.891 122.820 -0.017 0.000 1.877 185 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 185 A C 1.712 179.304 177.584 0.014 0.000 1.186 185 A CA 2.064 54.102 52.037 0.002 0.000 0.620 185 A CB -0.760 18.240 19.000 0.000 0.000 0.822 185 A HN 0.411 nan 8.150 nan 0.000 0.443 186 D N -0.849 119.561 120.400 0.016 0.000 2.117 186 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 186 D C 2.126 178.445 176.300 0.032 0.000 0.982 186 D CA 2.178 56.192 54.000 0.024 0.000 0.828 186 D CB -0.262 40.554 40.800 0.027 0.000 0.967 186 D HN 0.636 nan 8.370 nan 0.000 0.464 187 T N -4.723 109.856 114.554 0.041 0.000 2.971 187 T HA 0.367 4.717 4.350 -0.000 0.000 0.252 187 T C 1.689 176.422 174.700 0.054 0.000 1.022 187 T CA 0.778 62.908 62.100 0.050 0.000 0.980 187 T CB 0.889 69.796 68.868 0.065 0.000 1.044 187 T HN 0.168 nan 8.240 nan 0.000 0.501 188 G N 1.671 110.505 108.800 0.057 0.000 2.184 188 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 188 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 188 G C 0.038 174.992 174.900 0.089 0.000 0.975 188 G CA 0.263 45.401 45.100 0.064 0.000 0.642 188 G HN 0.661 nan 8.290 nan 0.000 0.536 189 L N 0.885 122.176 121.223 0.113 0.000 2.514 189 L HA 0.407 4.747 4.340 -0.000 0.000 0.280 189 L C 1.205 178.196 176.870 0.202 0.000 1.223 189 L CA 0.334 55.262 54.840 0.146 0.000 0.864 189 L CB 0.723 42.893 42.059 0.184 0.000 1.118 189 L HN 0.400 nan 8.230 nan 0.000 0.494 190 A N 4.726 127.641 122.820 0.158 0.000 2.276 190 A HA 0.418 4.738 4.320 -0.000 0.000 0.300 190 A C -1.000 176.654 177.584 0.117 0.000 1.235 190 A CA -0.278 51.835 52.037 0.127 0.000 0.867 190 A CB 0.031 19.093 19.000 0.103 0.000 1.137 190 A HN 0.590 nan 8.150 nan 0.000 0.527 191 Y N 1.215 121.419 120.300 -0.160 0.000 2.323 191 Y HA 0.433 4.983 4.550 -0.000 0.000 0.331 191 Y C -0.500 175.178 175.900 -0.371 0.000 1.092 191 Y CA 0.166 58.129 58.100 -0.229 0.000 1.150 191 Y CB 1.352 39.635 38.460 -0.296 0.000 1.200 191 Y HN 0.647 nan 8.280 nan 0.000 0.472 192 Y N 0.875 121.048 120.300 -0.212 0.000 2.393 192 Y HA 0.246 4.796 4.550 -0.000 0.000 0.341 192 Y C 0.168 175.896 175.900 -0.287 0.000 0.988 192 Y CA -0.977 57.026 58.100 -0.163 0.000 1.078 192 Y CB 2.007 40.381 38.460 -0.144 0.000 1.203 192 Y HN 0.441 nan 8.280 nan 0.000 0.453 193 S N 1.425 117.126 115.700 0.002 0.000 2.516 193 S HA 0.231 4.701 4.470 -0.000 0.000 0.282 193 S C 0.920 175.512 174.600 -0.013 0.000 1.286 193 S CA 0.112 58.259 58.200 -0.088 0.000 1.066 193 S CB 0.002 63.311 63.200 0.182 0.000 0.884 193 S HN 0.982 nan 8.310 nan 0.000 0.491 194 G N 2.955 111.725 108.800 -0.050 0.000 3.502 194 G HA2 0.214 4.174 3.960 -0.000 0.000 0.267 194 G HA3 0.214 4.174 3.960 -0.000 0.000 0.267 194 G C -0.368 174.573 174.900 0.068 0.000 1.090 194 G CA -0.264 44.831 45.100 -0.008 0.000 0.795 194 G HN 0.679 nan 8.290 nan 0.000 0.535 195 D N -0.330 120.121 120.400 0.084 0.000 2.616 195 D HA 0.166 4.806 4.640 -0.000 0.000 0.238 195 D C 0.227 176.543 176.300 0.026 0.000 1.354 195 D CA -0.561 53.492 54.000 0.089 0.000 0.970 195 D CB 1.412 42.305 40.800 0.154 0.000 1.369 195 D HN -0.150 nan 8.370 nan 0.000 0.585 196 D N 2.389 122.771 120.400 -0.030 0.000 2.218 196 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 196 D C 1.666 177.909 176.300 -0.094 0.000 0.976 196 D CA 0.926 54.859 54.000 -0.111 0.000 0.853 196 D CB 0.325 41.077 40.800 -0.079 0.000 0.939 196 D HN 0.551 nan 8.370 nan 0.000 0.481 197 A N 0.311 123.113 122.820 -0.030 0.000 2.070 197 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 197 A C 2.036 179.601 177.584 -0.030 0.000 1.159 197 A CA 0.760 52.783 52.037 -0.024 0.000 0.656 197 A CB -0.253 18.748 19.000 0.001 0.000 0.800 197 A HN 0.233 nan 8.150 nan 0.000 0.453 198 L N -0.678 120.546 121.223 0.002 0.000 2.857 198 L HA 0.126 4.466 4.340 -0.000 0.000 0.249 198 L C 1.314 178.207 176.870 0.039 0.000 1.172 198 L CA -0.381 54.465 54.840 0.009 0.000 0.980 198 L CB -0.179 41.913 42.059 0.055 0.000 1.299 198 L HN 0.175 nan 8.230 nan 0.000 0.535 199 N N 1.189 119.818 118.700 -0.118 0.000 2.021 199 N HA -0.239 4.501 4.740 -0.000 0.000 0.198 199 N C 1.753 177.225 175.510 -0.063 0.000 1.041 199 N CA 1.635 54.467 53.050 -0.362 0.000 0.862 199 N CB -0.210 37.637 38.487 -1.067 0.000 1.048 199 N HN 0.230 nan 8.380 nan 0.000 0.427 200 L N 1.432 122.608 121.223 -0.079 0.000 2.056 200 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 200 L C -1.037 175.781 176.870 -0.088 0.000 1.078 200 L CA 1.663 56.480 54.840 -0.039 0.000 0.749 200 L CB -1.483 40.576 42.059 0.001 0.000 0.901 200 L HN 0.068 nan 8.230 nan 0.000 0.433 201 P HA -0.189 nan 4.420 nan 0.000 0.216 201 P C 1.083 178.238 177.300 -0.242 0.000 1.153 201 P CA 1.875 64.861 63.100 -0.191 0.000 0.858 201 P CB -0.240 31.298 31.700 -0.269 0.000 0.789 202 W N -0.792 120.463 121.300 -0.075 0.000 2.363 202 W HA -0.092 4.568 4.660 -0.000 0.000 0.296 202 W C 2.215 178.651 176.519 -0.138 0.000 1.212 202 W CA 0.456 57.765 57.345 -0.060 0.000 1.260 202 W CB -0.805 28.672 29.460 0.028 0.000 1.131 202 W HN -0.119 nan 8.180 nan 0.000 0.530 203 L N -0.049 121.145 121.223 -0.048 0.000 2.017 203 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 203 L C 2.467 179.076 176.870 -0.435 0.000 1.073 203 L CA 1.439 55.979 54.840 -0.500 0.000 0.745 203 L CB -0.942 40.374 42.059 -1.238 0.000 0.894 203 L HN -0.036 nan 8.230 nan 0.000 0.432 204 R N -0.609 119.739 120.500 -0.253 0.000 2.200 204 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 204 R C 1.979 178.285 176.300 0.009 0.000 1.127 204 R CA 1.029 57.178 56.100 0.081 0.000 0.989 204 R CB -0.208 30.137 30.300 0.075 0.000 0.869 204 R HN 0.337 nan 8.270 nan 0.000 0.459 205 M N -1.407 118.156 119.600 -0.062 0.000 2.514 205 M HA 0.138 4.618 4.480 -0.000 0.000 0.258 205 M C 1.129 177.429 176.300 -0.001 0.000 1.119 205 M CA 0.802 56.048 55.300 -0.090 0.000 1.111 205 M CB 0.373 32.892 32.600 -0.135 0.000 1.390 205 M HN 0.417 nan 8.290 nan 0.000 0.475 206 G N 0.126 108.952 108.800 0.044 0.000 2.151 206 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.140 206 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.140 206 G C 0.223 175.138 174.900 0.025 0.000 1.020 206 G CA -0.055 45.071 45.100 0.043 0.000 0.688 206 G HN 0.715 nan 8.290 nan 0.000 0.500 207 A N -0.083 122.764 122.820 0.046 0.000 2.445 207 A HA 0.670 4.990 4.320 -0.000 0.000 0.242 207 A C 1.522 179.017 177.584 -0.148 0.000 1.075 207 A CA 1.396 53.434 52.037 0.003 0.000 0.777 207 A CB 0.396 19.469 19.000 0.122 0.000 1.013 207 A HN 0.616 nan 8.150 nan 0.000 0.493 208 T N 0.734 115.093 114.554 -0.326 0.000 2.985 208 T HA 0.389 4.739 4.350 -0.000 0.000 0.266 208 T C 1.025 175.415 174.700 -0.516 0.000 1.076 208 T CA 1.440 63.276 62.100 -0.440 0.000 1.135 208 T CB -0.115 68.393 68.868 -0.600 0.000 0.890 208 T HN 1.433 nan 8.240 nan 0.000 0.480 209 G N 0.160 108.608 108.800 -0.585 0.000 2.392 209 G HA2 0.438 4.398 3.960 -0.000 0.000 0.260 209 G HA3 0.438 4.398 3.960 -0.000 0.000 0.260 209 G C -2.127 172.750 174.900 -0.038 0.000 1.226 209 G CA -0.922 43.891 45.100 -0.479 0.000 0.913 209 G HN 0.060 nan 8.290 nan 0.000 0.483 210 F N 0.204 120.243 119.950 0.149 0.000 2.540 210 F HA 0.714 5.241 4.527 -0.000 0.000 0.317 210 F C 0.153 176.021 175.800 0.112 0.000 1.104 210 F CA -1.748 56.323 58.000 0.117 0.000 0.913 210 F CB 1.944 40.970 39.000 0.044 0.000 1.170 210 F HN 0.261 nan 8.300 nan 0.000 0.450 211 I N 2.228 122.924 120.570 0.210 0.000 2.371 211 I HA 0.285 4.455 4.170 -0.000 0.000 0.282 211 I C -0.012 176.108 176.117 0.005 0.000 1.031 211 I CA -0.251 61.051 61.300 0.003 0.000 1.180 211 I CB 1.155 39.047 38.000 -0.180 0.000 1.336 211 I HN 0.524 nan 8.210 nan 0.000 0.467 212 S N 3.975 119.691 115.700 0.026 0.000 2.549 212 S HA 0.505 4.975 4.470 -0.000 0.000 0.297 212 S C 0.787 175.393 174.600 0.010 0.000 1.115 212 S CA -0.610 57.604 58.200 0.024 0.000 1.059 212 S CB 1.904 65.143 63.200 0.064 0.000 1.046 212 S HN 0.342 nan 8.310 nan 0.000 0.506 213 V N 4.979 124.923 119.914 0.051 0.000 2.492 213 V HA 0.011 4.131 4.120 -0.000 0.000 0.241 213 V C 2.067 178.279 176.094 0.197 0.000 1.041 213 V CA 1.447 63.835 62.300 0.147 0.000 1.057 213 V CB -0.664 31.223 31.823 0.108 0.000 0.711 213 V HN 0.930 nan 8.190 nan 0.000 0.468 214 I N -0.011 120.616 120.570 0.094 0.000 2.830 214 I HA 0.021 4.191 4.170 -0.000 0.000 0.263 214 I C 2.262 178.429 176.117 0.085 0.000 1.230 214 I CA 1.356 62.708 61.300 0.087 0.000 1.480 214 I CB -0.590 37.432 38.000 0.038 0.000 1.095 214 I HN 0.133 nan 8.210 nan 0.000 0.455 215 A N 1.326 124.177 122.820 0.051 0.000 2.084 215 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 215 A C 1.895 179.482 177.584 0.005 0.000 1.161 215 A CA 1.977 54.026 52.037 0.019 0.000 0.653 215 A CB -1.326 17.669 19.000 -0.008 0.000 0.802 215 A HN 0.657 nan 8.150 nan 0.000 0.457 216 H N -0.624 118.466 119.070 0.032 0.000 2.390 216 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 216 H C 1.590 176.955 175.328 0.060 0.000 1.106 216 H CA 2.137 58.210 56.048 0.041 0.000 1.297 216 H CB -0.066 29.710 29.762 0.023 0.000 1.375 216 H HN 0.482 nan 8.280 nan 0.000 0.509 217 L N -2.227 119.099 121.223 0.172 0.000 2.642 217 L HA 0.371 4.711 4.340 -0.000 0.000 0.233 217 L C 1.125 178.048 176.870 0.088 0.000 1.077 217 L CA 0.390 55.303 54.840 0.122 0.000 0.879 217 L CB 0.715 42.828 42.059 0.090 0.000 1.151 217 L HN 0.100 nan 8.230 nan 0.000 0.495 218 A N -0.208 122.655 122.820 0.072 0.000 2.806 218 A HA 0.661 4.981 4.320 -0.000 0.000 0.266 218 A C 1.447 179.059 177.584 0.047 0.000 0.926 218 A CA 0.376 52.445 52.037 0.053 0.000 1.068 218 A CB 0.042 19.070 19.000 0.048 0.000 1.189 218 A HN 0.118 nan 8.150 nan 0.000 0.481 219 A N 0.033 122.873 122.820 0.033 0.000 1.940 219 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 219 A C 2.191 179.790 177.584 0.024 0.000 1.176 219 A CA 2.362 54.411 52.037 0.020 0.000 0.631 219 A CB -0.828 18.158 19.000 -0.022 0.000 0.814 219 A HN 1.008 nan 8.150 nan 0.000 0.446 220 G N -1.169 107.639 108.800 0.013 0.000 2.414 220 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 220 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 220 G C 1.604 176.524 174.900 0.032 0.000 1.188 220 G CA 0.951 46.058 45.100 0.011 0.000 0.783 220 G HN 0.612 nan 8.290 nan 0.000 0.537 221 Q N -0.371 119.455 119.800 0.042 0.000 2.135 221 Q HA 0.033 4.373 4.340 -0.000 0.000 0.204 221 Q C 2.655 178.707 176.000 0.085 0.000 0.981 221 Q CA 0.824 56.660 55.803 0.055 0.000 0.856 221 Q CB -0.216 28.552 28.738 0.049 0.000 0.902 221 Q HN 0.420 nan 8.270 nan 0.000 0.425 222 L N -0.057 121.229 121.223 0.106 0.000 2.093 222 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 222 L C 2.619 179.585 176.870 0.161 0.000 1.085 222 L CA 0.936 55.892 54.840 0.194 0.000 0.755 222 L CB -0.391 41.810 42.059 0.236 0.000 0.904 222 L HN 0.226 nan 8.230 nan 0.000 0.435 223 R N 0.614 121.161 120.500 0.078 0.000 2.081 223 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 223 R C 2.041 178.362 176.300 0.035 0.000 1.131 223 R CA 1.542 57.659 56.100 0.029 0.000 0.960 223 R CB -0.024 30.279 30.300 0.005 0.000 0.856 223 R HN 0.411 nan 8.270 nan 0.000 0.436 224 E N 0.604 120.833 120.200 0.049 0.000 2.153 224 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 224 E C 2.047 178.692 176.600 0.076 0.000 0.988 224 E CA 1.085 57.515 56.400 0.050 0.000 0.811 224 E CB -0.100 29.627 29.700 0.046 0.000 0.746 224 E HN 0.351 nan 8.360 nan 0.000 0.466 225 L N 0.682 121.972 121.223 0.112 0.000 2.005 225 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 225 L C 2.241 179.211 176.870 0.167 0.000 1.072 225 L CA 1.023 55.960 54.840 0.161 0.000 0.744 225 L CB -0.075 42.114 42.059 0.218 0.000 0.895 225 L HN 0.155 nan 8.230 nan 0.000 0.433 226 L N -0.522 120.757 121.223 0.093 0.000 2.012 226 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 226 L C 2.881 179.780 176.870 0.048 0.000 1.073 226 L CA 1.676 56.501 54.840 -0.025 0.000 0.748 226 L CB -0.643 41.278 42.059 -0.230 0.000 0.891 226 L HN 0.384 nan 8.230 nan 0.000 0.431 227 S N -0.434 115.286 115.700 0.034 0.000 2.356 227 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 227 S C 2.136 176.767 174.600 0.051 0.000 1.032 227 S CA 1.223 59.441 58.200 0.030 0.000 1.005 227 S CB -0.169 63.039 63.200 0.013 0.000 0.867 227 S HN 0.408 nan 8.310 nan 0.000 0.449 228 A N 0.894 123.757 122.820 0.072 0.000 1.858 228 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 228 A C 2.032 179.664 177.584 0.079 0.000 1.190 228 A CA 1.685 53.760 52.037 0.065 0.000 0.617 228 A CB -1.404 17.641 19.000 0.076 0.000 0.827 228 A HN 0.667 nan 8.150 nan 0.000 0.443 229 F N 1.086 121.045 119.950 0.015 0.000 2.063 229 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 229 F C 2.369 178.165 175.800 -0.007 0.000 1.109 229 F CA 1.969 59.977 58.000 0.013 0.000 1.212 229 F CB -0.609 38.411 39.000 0.033 0.000 0.973 229 F HN 0.233 nan 8.300 nan 0.000 0.480 230 G N -1.702 107.205 108.800 0.178 0.000 2.479 230 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 230 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 230 G C 1.608 176.481 174.900 -0.045 0.000 1.115 230 G CA 1.028 46.177 45.100 0.081 0.000 0.757 230 G HN 0.417 nan 8.290 nan 0.000 0.560 231 S N -0.644 115.018 115.700 -0.064 0.000 2.556 231 S HA 0.373 4.843 4.470 -0.000 0.000 0.216 231 S C 1.719 176.244 174.600 -0.125 0.000 0.970 231 S CA 0.738 58.892 58.200 -0.077 0.000 0.912 231 S CB 0.254 63.428 63.200 -0.043 0.000 0.790 231 S HN 1.113 nan 8.310 nan 0.000 0.504 232 G N 2.137 110.803 108.800 -0.224 0.000 2.157 232 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.239 232 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.239 232 G C -0.039 174.746 174.900 -0.192 0.000 0.982 232 G CA 0.099 45.043 45.100 -0.261 0.000 0.650 232 G HN 0.480 nan 8.290 nan 0.000 0.527 233 D N 1.485 121.806 120.400 -0.133 0.000 2.741 233 D HA 0.331 4.971 4.640 -0.000 0.000 0.233 233 D C 2.140 178.420 176.300 -0.034 0.000 1.160 233 D CA -0.748 53.213 54.000 -0.064 0.000 1.003 233 D CB -0.471 40.313 40.800 -0.027 0.000 1.064 233 D HN 0.205 nan 8.370 nan 0.000 0.503 234 I N 0.945 121.477 120.570 -0.062 0.000 2.208 234 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 234 I C 2.336 178.487 176.117 0.057 0.000 1.097 234 I CA 0.824 62.138 61.300 0.023 0.000 1.363 234 I CB -1.710 36.294 38.000 0.007 0.000 1.051 234 I HN 0.258 nan 8.210 nan 0.000 0.413 235 A N 1.407 124.242 122.820 0.025 0.000 1.869 235 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 235 A C 2.506 180.113 177.584 0.038 0.000 1.203 235 A CA 3.168 55.222 52.037 0.027 0.000 0.638 235 A CB -1.356 17.651 19.000 0.012 0.000 0.831 235 A HN 0.476 nan 8.150 nan 0.000 0.450 236 T N 0.314 114.890 114.554 0.036 0.000 2.674 236 T HA -0.025 4.325 4.350 -0.000 0.000 0.265 236 T C 2.245 176.986 174.700 0.069 0.000 1.039 236 T CA 1.885 64.012 62.100 0.044 0.000 1.150 236 T CB -0.703 68.186 68.868 0.036 0.000 0.864 236 T HN 0.695 nan 8.240 nan 0.000 0.427 237 A N 1.749 124.630 122.820 0.101 0.000 1.903 237 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 237 A C 2.295 179.948 177.584 0.115 0.000 1.191 237 A CA 2.406 54.532 52.037 0.148 0.000 0.638 237 A CB -0.677 18.479 19.000 0.259 0.000 0.823 237 A HN 0.372 nan 8.150 nan 0.000 0.451 238 R N -0.243 120.315 120.500 0.096 0.000 2.073 238 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 238 R C 2.290 178.620 176.300 0.050 0.000 1.134 238 R CA 2.047 58.189 56.100 0.070 0.000 0.952 238 R CB -0.351 29.984 30.300 0.059 0.000 0.850 238 R HN 0.605 nan 8.270 nan 0.000 0.433 239 K N 0.103 120.531 120.400 0.046 0.000 2.032 239 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 239 K C 1.940 178.562 176.600 0.038 0.000 1.048 239 K CA 2.012 58.321 56.287 0.036 0.000 0.927 239 K CB -0.181 32.338 32.500 0.032 0.000 0.712 239 K HN 0.214 nan 8.250 nan 0.000 0.441 240 I N 0.941 121.541 120.570 0.049 0.000 2.252 240 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 240 I C 2.250 178.393 176.117 0.044 0.000 1.102 240 I CA 1.135 62.466 61.300 0.051 0.000 1.385 240 I CB -0.446 37.594 38.000 0.067 0.000 1.064 240 I HN 0.302 nan 8.210 nan 0.000 0.414 241 N N 1.273 120.001 118.700 0.047 0.000 2.104 241 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 241 N C 1.734 177.252 175.510 0.014 0.000 1.024 241 N CA 1.539 54.604 53.050 0.025 0.000 0.853 241 N CB -0.028 38.474 38.487 0.025 0.000 1.008 241 N HN 0.093 nan 8.380 nan 0.000 0.424 242 I N 0.887 121.469 120.570 0.019 0.000 2.163 242 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 242 I C 2.292 178.417 176.117 0.013 0.000 1.085 242 I CA 1.206 62.514 61.300 0.014 0.000 1.347 242 I CB -1.872 36.138 38.000 0.016 0.000 1.044 242 I HN 0.185 nan 8.210 nan 0.000 0.408 243 A N 0.686 123.517 122.820 0.018 0.000 1.933 243 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 243 A C 2.215 179.809 177.584 0.016 0.000 1.175 243 A CA 1.972 54.020 52.037 0.018 0.000 0.628 243 A CB -0.925 18.089 19.000 0.022 0.000 0.814 243 A HN 0.379 nan 8.150 nan 0.000 0.444 244 V N -3.263 116.661 119.914 0.015 0.000 3.623 244 V HA 0.344 4.464 4.120 -0.000 0.000 0.271 244 V C 2.159 178.256 176.094 0.005 0.000 1.248 244 V CA 0.813 63.121 62.300 0.012 0.000 1.156 244 V CB -1.176 30.654 31.823 0.012 0.000 0.870 244 V HN 0.483 nan 8.190 nan 0.000 0.453 245 A N 1.461 124.283 122.820 0.003 0.000 1.958 245 A HA -0.126 4.194 4.320 -0.000 0.000 0.221 245 A C 0.663 178.249 177.584 0.002 0.000 1.178 245 A CA 2.444 54.481 52.037 0.000 0.000 0.642 245 A CB -1.929 17.072 19.000 0.002 0.000 0.816 245 A HN 0.638 nan 8.150 nan 0.000 0.453 246 P HA -0.026 nan 4.420 nan 0.000 0.220 246 P C 0.520 177.824 177.300 0.007 0.000 1.148 246 P CA 0.667 63.771 63.100 0.007 0.000 0.803 246 P CB -0.106 31.599 31.700 0.009 0.000 0.782 250 A N 1.881 124.704 122.820 0.005 0.000 1.933 250 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 250 A C 2.072 179.659 177.584 0.005 0.000 1.175 250 A CA 1.332 53.372 52.037 0.004 0.000 0.628 250 A CB -0.403 18.600 19.000 0.004 0.000 0.814 250 A HN 0.140 nan 8.150 nan 0.000 0.444 251 M N -0.020 119.584 119.600 0.007 0.000 2.108 251 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 251 M C 2.374 178.680 176.300 0.011 0.000 1.066 251 M CA 1.766 57.072 55.300 0.010 0.000 1.107 251 M CB -1.460 31.148 32.600 0.014 0.000 1.356 251 M HN 0.448 nan 8.290 nan 0.000 0.406 252 S N 0.214 115.920 115.700 0.010 0.000 2.353 252 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 252 S C 1.896 176.501 174.600 0.008 0.000 1.035 252 S CA 1.276 59.482 58.200 0.011 0.000 1.025 252 S CB -0.292 62.914 63.200 0.009 0.000 0.902 252 S HN 0.459 nan 8.310 nan 0.000 0.440 253 R N 0.465 120.969 120.500 0.006 0.000 2.081 253 R HA 0.040 4.380 4.340 -0.000 0.000 0.235 253 R C 2.032 178.333 176.300 0.003 0.000 1.131 253 R CA 1.179 57.281 56.100 0.004 0.000 0.960 253 R CB -0.339 29.962 30.300 0.003 0.000 0.856 253 R HN 0.374 nan 8.270 nan 0.000 0.436 254 L N -1.121 120.103 121.223 0.002 0.000 2.537 254 L HA 0.284 4.624 4.340 -0.000 0.000 0.224 254 L C 0.827 177.696 176.870 -0.002 0.000 1.065 254 L CA 0.201 55.041 54.840 -0.002 0.000 0.860 254 L CB 0.017 42.072 42.059 -0.006 0.000 1.086 254 L HN 0.363 nan 8.230 nan 0.000 0.482 255 G N -0.180 108.622 108.800 0.003 0.000 2.755 255 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 255 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 255 G C 0.648 175.548 174.900 0.000 0.000 1.427 255 G CA -0.374 44.729 45.100 0.005 0.000 0.873 255 G HN 0.268 nan 8.290 nan 0.000 0.580 256 G N -0.765 108.040 108.800 0.008 0.000 2.422 256 G HA2 0.087 4.047 3.960 -0.000 0.000 0.218 256 G HA3 0.087 4.047 3.960 -0.000 0.000 0.218 256 G C 1.920 176.801 174.900 -0.031 0.000 1.146 256 G CA 2.221 47.324 45.100 0.004 0.000 0.769 256 G HN 1.345 nan 8.290 nan 0.000 0.547 257 V N 0.794 120.694 119.914 -0.023 0.000 2.270 257 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 257 V C 3.150 179.214 176.094 -0.050 0.000 1.043 257 V CA 2.393 64.670 62.300 -0.038 0.000 1.014 257 V CB -0.891 30.926 31.823 -0.010 0.000 0.645 257 V HN 0.372 nan 8.190 nan 0.000 0.447 258 T N 0.246 114.781 114.554 -0.030 0.000 2.737 258 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 258 T C 1.910 176.585 174.700 -0.041 0.000 1.038 258 T CA 1.841 63.924 62.100 -0.027 0.000 1.144 258 T CB -0.324 68.536 68.868 -0.014 0.000 0.866 258 T HN 0.353 nan 8.240 nan 0.000 0.434 259 L N 0.842 122.040 121.223 -0.041 0.000 2.012 259 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 259 L C 2.499 179.318 176.870 -0.084 0.000 1.073 259 L CA 1.594 56.407 54.840 -0.045 0.000 0.748 259 L CB -0.386 41.658 42.059 -0.026 0.000 0.891 259 L HN 0.168 nan 8.230 nan 0.000 0.431 260 S N -0.395 115.215 115.700 -0.151 0.000 2.368 260 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 260 S C 1.859 176.312 174.600 -0.246 0.000 1.029 260 S CA 1.260 59.277 58.200 -0.306 0.000 0.988 260 S CB -0.232 62.569 63.200 -0.665 0.000 0.838 260 S HN 0.407 nan 8.310 nan 0.000 0.462 261 K N 1.498 121.791 120.400 -0.178 0.000 2.057 261 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 261 K C 2.410 178.965 176.600 -0.076 0.000 1.049 261 K CA 1.235 57.450 56.287 -0.119 0.000 0.931 261 K CB -0.328 32.123 32.500 -0.082 0.000 0.714 261 K HN 0.352 nan 8.250 nan 0.000 0.440 262 A N 1.206 123.989 122.820 -0.061 0.000 1.897 262 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 262 A C 2.446 180.009 177.584 -0.036 0.000 1.181 262 A CA 1.720 53.734 52.037 -0.039 0.000 0.620 262 A CB -1.009 17.974 19.000 -0.028 0.000 0.821 262 A HN 0.397 nan 8.150 nan 0.000 0.443 263 G N -0.173 108.602 108.800 -0.043 0.000 2.418 263 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 263 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 263 G C 1.541 176.430 174.900 -0.019 0.000 1.158 263 G CA 1.023 46.109 45.100 -0.024 0.000 0.771 263 G HN 0.413 nan 8.290 nan 0.000 0.545 264 L N -0.229 120.971 121.223 -0.039 0.000 2.141 264 L HA 0.049 4.389 4.340 -0.000 0.000 0.209 264 L C 2.880 179.725 176.870 -0.041 0.000 1.094 264 L CA 0.955 55.777 54.840 -0.031 0.000 0.763 264 L CB -0.293 41.741 42.059 -0.042 0.000 0.908 264 L HN 0.192 nan 8.230 nan 0.000 0.437 265 R N 0.736 121.211 120.500 -0.040 0.000 2.066 265 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 265 R C 2.341 178.625 176.300 -0.026 0.000 1.131 265 R CA 1.360 57.440 56.100 -0.034 0.000 0.955 265 R CB -0.273 30.010 30.300 -0.028 0.000 0.851 265 R HN 0.265 nan 8.270 nan 0.000 0.432 266 L N 0.694 121.905 121.223 -0.020 0.000 2.081 266 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 266 L C 2.356 179.219 176.870 -0.012 0.000 1.080 266 L CA 1.584 56.417 54.840 -0.012 0.000 0.754 266 L CB -0.271 41.784 42.059 -0.007 0.000 0.893 266 L HN 0.371 nan 8.230 nan 0.000 0.433 267 Q N -0.791 119.001 119.800 -0.014 0.000 2.444 267 Q HA 0.046 4.386 4.340 -0.000 0.000 0.206 267 Q C 1.276 177.251 176.000 -0.041 0.000 0.948 267 Q CA 0.592 56.386 55.803 -0.014 0.000 0.946 267 Q CB 0.459 29.198 28.738 0.002 0.000 1.027 267 Q HN 0.635 nan 8.270 nan 0.000 0.513 268 G N 1.098 109.870 108.800 -0.047 0.000 2.148 268 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.203 268 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.203 268 G C 0.001 174.854 174.900 -0.080 0.000 0.993 268 G CA -0.445 44.622 45.100 -0.054 0.000 0.661 268 G HN 0.274 nan 8.290 nan 0.000 0.518 269 I N 1.956 122.469 120.570 -0.095 0.000 2.388 269 I HA 0.266 4.436 4.170 -0.000 0.000 0.281 269 I C -0.277 175.803 176.117 -0.062 0.000 1.046 269 I CA -0.800 60.442 61.300 -0.096 0.000 1.187 269 I CB 1.215 39.131 38.000 -0.141 0.000 1.351 269 I HN 0.015 nan 8.210 nan 0.000 0.472 270 D N 6.007 126.379 120.400 -0.047 0.000 2.371 270 D HA 0.090 4.729 4.640 -0.000 0.000 0.256 270 D C 0.628 176.906 176.300 -0.036 0.000 1.193 270 D CA 0.137 54.117 54.000 -0.034 0.000 0.881 270 D CB 1.685 42.471 40.800 -0.022 0.000 1.143 270 D HN 0.386 nan 8.370 nan 0.000 0.473 271 V N 1.525 121.414 119.914 -0.043 0.000 3.070 271 V HA 0.515 4.635 4.120 -0.000 0.000 0.345 271 V C 0.935 177.003 176.094 -0.043 0.000 1.403 271 V CA 0.326 62.590 62.300 -0.060 0.000 1.155 271 V CB -0.182 31.586 31.823 -0.092 0.000 1.140 271 V HN 0.759 nan 8.190 nan 0.000 0.505 272 G N 1.228 110.027 108.800 -0.001 0.000 2.645 272 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.239 272 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.239 272 G C -0.805 174.126 174.900 0.052 0.000 1.331 272 G CA 0.399 45.528 45.100 0.048 0.000 0.890 272 G HN 0.608 nan 8.290 nan 0.000 0.572 273 D N 1.001 121.466 120.400 0.108 0.000 2.374 273 D HA 0.683 5.323 4.640 -0.000 0.000 0.239 273 D C -2.187 174.219 176.300 0.176 0.000 0.991 273 D CA -0.992 53.063 54.000 0.093 0.000 0.960 273 D CB 1.244 42.080 40.800 0.059 0.000 1.284 273 D HN 0.302 nan 8.370 nan 0.000 0.512 274 P HA 0.211 nan 4.420 nan 0.000 0.270 274 P C -0.423 176.950 177.300 0.121 0.000 1.223 274 P CA -0.194 62.999 63.100 0.154 0.000 0.785 274 P CB 0.650 32.392 31.700 0.069 0.000 0.923 275 R N 1.074 121.638 120.500 0.107 0.000 2.349 275 R HA 0.358 4.698 4.340 -0.000 0.000 0.299 275 R C -0.006 176.281 176.300 -0.022 0.000 1.027 275 R CA -0.905 55.173 56.100 -0.037 0.000 0.958 275 R CB 0.238 30.446 30.300 -0.153 0.000 1.047 275 R HN 0.462 nan 8.270 nan 0.000 0.468 276 L N 4.863 126.061 121.223 -0.040 0.000 2.559 276 L HA -0.016 4.324 4.340 -0.000 0.000 0.282 276 L C -1.053 175.794 176.870 -0.038 0.000 1.232 276 L CA -0.643 54.177 54.840 -0.034 0.000 0.885 276 L CB 0.361 42.398 42.059 -0.036 0.000 1.131 276 L HN 0.537 nan 8.230 nan 0.000 0.498 277 P HA 0.044 nan 4.420 nan 0.000 0.262 277 P C -0.206 177.082 177.300 -0.019 0.000 1.304 277 P CA -0.013 63.070 63.100 -0.028 0.000 0.859 277 P CB 0.431 32.112 31.700 -0.033 0.000 1.310 278 Q N 0.838 120.631 119.800 -0.012 0.000 2.354 278 Q HA 0.333 4.673 4.340 -0.000 0.000 0.244 278 Q C 0.379 176.381 176.000 0.003 0.000 0.969 278 Q CA -0.245 55.557 55.803 -0.002 0.000 0.885 278 Q CB 1.643 30.387 28.738 0.011 0.000 1.241 278 Q HN 0.044 nan 8.270 nan 0.000 0.461 279 V N -2.502 117.413 119.914 0.003 0.000 3.040 279 V HA 0.908 5.028 4.120 -0.000 0.000 0.312 279 V C -0.402 175.695 176.094 0.005 0.000 1.115 279 V CA -1.400 60.902 62.300 0.003 0.000 0.998 279 V CB 1.599 33.421 31.823 -0.002 0.000 1.042 279 V HN 0.812 nan 8.190 nan 0.000 0.433 280 A N 1.988 124.811 122.820 0.006 0.000 2.425 280 A HA 0.768 5.088 4.320 -0.000 0.000 0.249 280 A C 0.861 178.444 177.584 -0.002 0.000 1.084 280 A CA 0.156 52.196 52.037 0.004 0.000 0.781 280 A CB 0.114 19.117 19.000 0.006 0.000 1.019 280 A HN 2.350 nan 8.150 nan 0.000 0.490 281 A N 2.542 125.359 122.820 -0.005 0.000 2.567 281 A HA 0.439 4.759 4.320 -0.000 0.000 0.240 281 A C 1.122 178.704 177.584 -0.004 0.000 1.053 281 A CA 0.640 52.673 52.037 -0.006 0.000 0.755 281 A CB -0.737 18.257 19.000 -0.009 0.000 0.978 281 A HN 1.630 nan 8.150 nan 0.000 0.507 282 T N 1.323 115.875 114.554 -0.003 0.000 2.802 282 T HA 0.311 4.661 4.350 -0.000 0.000 0.305 282 T C -1.738 172.961 174.700 -0.003 0.000 1.053 282 T CA -0.833 61.265 62.100 -0.003 0.000 1.058 282 T CB 0.268 69.135 68.868 -0.002 0.000 0.988 282 T HN 0.377 nan 8.240 nan 0.000 0.539 283 P HA -0.106 nan 4.420 nan 0.000 0.216 283 P C 1.530 178.829 177.300 -0.002 0.000 1.150 283 P CA 0.993 64.092 63.100 -0.002 0.000 0.843 283 P CB 0.083 31.782 31.700 -0.002 0.000 0.787 284 E N 0.046 120.246 120.200 -0.001 0.000 2.072 284 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 284 E C 2.051 178.650 176.600 -0.001 0.000 0.985 284 E CA 1.521 57.920 56.400 -0.001 0.000 0.801 284 E CB -0.846 28.854 29.700 -0.000 0.000 0.750 284 E HN 0.236 nan 8.360 nan 0.000 0.452 285 Q N -0.246 119.553 119.800 -0.002 0.000 2.135 285 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 285 Q C 2.318 178.317 176.000 -0.003 0.000 0.981 285 Q CA 1.634 57.435 55.803 -0.002 0.000 0.856 285 Q CB -0.179 28.557 28.738 -0.003 0.000 0.902 285 Q HN 0.389 nan 8.270 nan 0.000 0.425 286 I N 0.752 121.320 120.570 -0.004 0.000 2.202 286 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 286 I C 1.616 177.732 176.117 -0.002 0.000 1.091 286 I CA 1.027 62.324 61.300 -0.004 0.000 1.368 286 I CB -0.260 37.737 38.000 -0.005 0.000 1.058 286 I HN 0.140 nan 8.210 nan 0.000 0.410 287 D N 1.157 121.556 120.400 -0.001 0.000 2.116 287 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 287 D C 2.237 178.537 176.300 0.001 0.000 0.998 287 D CA 1.741 55.741 54.000 -0.000 0.000 0.836 287 D CB -0.255 40.546 40.800 0.000 0.000 0.951 287 D HN 0.368 nan 8.370 nan 0.000 0.449 288 A N 0.528 123.348 122.820 0.000 0.000 1.898 288 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 288 A C 2.157 179.742 177.584 0.002 0.000 1.181 288 A CA 1.069 53.107 52.037 0.001 0.000 0.620 288 A CB -0.736 18.265 19.000 0.001 0.000 0.819 288 A HN 0.256 nan 8.150 nan 0.000 0.442 289 L N -0.116 121.107 121.223 0.000 0.000 2.046 289 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 289 L C 2.625 179.496 176.870 0.002 0.000 1.077 289 L CA 2.259 57.099 54.840 0.000 0.000 0.747 289 L CB -0.814 41.243 42.059 -0.003 0.000 0.896 289 L HN 0.338 nan 8.230 nan 0.000 0.432 290 A N -0.434 122.387 122.820 0.002 0.000 1.902 290 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 290 A C 2.460 180.048 177.584 0.005 0.000 1.181 290 A CA 1.875 53.914 52.037 0.003 0.000 0.623 290 A CB -1.204 17.797 19.000 0.002 0.000 0.818 290 A HN 0.594 nan 8.150 nan 0.000 0.443 291 A N -0.071 122.752 122.820 0.005 0.000 1.933 291 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 291 A C 1.769 179.357 177.584 0.007 0.000 1.175 291 A CA 1.812 53.852 52.037 0.005 0.000 0.628 291 A CB -0.536 18.466 19.000 0.004 0.000 0.814 291 A HN 0.480 nan 8.150 nan 0.000 0.444 292 D N -0.374 120.030 120.400 0.007 0.000 2.117 292 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 292 D C 2.003 178.309 176.300 0.011 0.000 0.987 292 D CA 1.396 55.401 54.000 0.008 0.000 0.829 292 D CB -0.330 40.474 40.800 0.007 0.000 0.961 292 D HN 0.497 nan 8.370 nan 0.000 0.460 293 M N 0.208 119.815 119.600 0.011 0.000 2.117 293 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 293 M C 2.268 178.578 176.300 0.016 0.000 1.065 293 M CA 1.339 56.648 55.300 0.015 0.000 1.114 293 M CB -0.044 32.565 32.600 0.016 0.000 1.361 293 M HN -0.089 nan 8.290 nan 0.000 0.408 294 R N 0.128 120.636 120.500 0.013 0.000 2.075 294 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 294 R C 2.300 178.608 176.300 0.013 0.000 1.126 294 R CA 1.440 57.548 56.100 0.013 0.000 0.963 294 R CB -0.619 29.687 30.300 0.010 0.000 0.858 294 R HN 0.356 nan 8.270 nan 0.000 0.435 295 A N 1.142 123.969 122.820 0.011 0.000 2.070 295 A HA -0.023 4.297 4.320 -0.000 0.000 0.220 295 A C 2.108 179.700 177.584 0.013 0.000 1.159 295 A CA 1.570 53.613 52.037 0.011 0.000 0.656 295 A CB -0.266 18.740 19.000 0.009 0.000 0.800 295 A HN 0.384 nan 8.150 nan 0.000 0.453 296 A N -2.422 120.407 122.820 0.015 0.000 2.308 296 A HA 0.468 4.788 4.320 -0.000 0.000 0.217 296 A C 1.109 178.706 177.584 0.021 0.000 1.216 296 A CA 0.968 53.016 52.037 0.018 0.000 0.864 296 A CB -0.291 18.721 19.000 0.019 0.000 0.902 296 A HN 0.850 nan 8.150 nan 0.000 0.499 297 S N -2.266 113.446 115.700 0.020 0.000 3.391 297 S HA -0.163 4.307 4.470 -0.000 0.000 0.283 297 S C 0.584 175.200 174.600 0.025 0.000 1.272 297 S CA 0.811 59.023 58.200 0.021 0.000 0.912 297 S CB -2.087 61.125 63.200 0.021 0.000 1.109 297 S HN 1.613 nan 8.310 nan 0.000 0.648 298 V N -1.624 118.306 119.914 0.027 0.000 3.043 298 V HA 0.822 4.942 4.120 -0.000 0.000 0.357 298 V C -0.191 175.922 176.094 0.032 0.000 1.372 298 V CA -0.185 62.136 62.300 0.035 0.000 1.214 298 V CB 0.761 32.609 31.823 0.041 0.000 1.224 298 V HN 0.374 nan 8.190 nan 0.000 0.507 299 L N 0.155 121.393 121.223 0.025 0.000 2.643 299 L HA 0.793 5.133 4.340 -0.000 0.000 0.256 299 L C -0.116 176.764 176.870 0.016 0.000 0.931 299 L CA 0.194 55.046 54.840 0.020 0.000 0.895 299 L CB 1.686 43.755 42.059 0.016 0.000 1.430 299 L HN 0.462 nan 8.230 nan 0.000 0.419 300 R N 0.000 120.509 120.500 0.014 0.000 2.786 300 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 300 R CA 0.000 56.107 56.100 0.012 0.000 0.921 300 R CB 0.000 30.307 30.300 0.011 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535