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 1xxx_1_D 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 NIVGVKDAKA DLHSGAQIMA DTGLAYYSGD DALNLPWLAM DATA SEQUENCE GATGFISVIA HLAAGQLREL LSAFGSGDIA TARKINIAVA PLCNAMSRLG 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 0.000 175.803 175.800 0.006 0.000 0.967 6 F CA 0.000 58.004 58.000 0.006 0.000 1.383 6 F CB 0.000 39.007 39.000 0.012 0.000 1.145 7 D N 5.495 125.613 120.400 -0.469 0.000 2.402 7 D HA 0.244 4.884 4.640 0.000 0.000 0.235 7 D C 1.075 177.061 176.300 -0.523 0.000 1.226 7 D CA 0.245 54.026 54.000 -0.364 0.000 0.918 7 D CB 1.263 41.905 40.800 -0.263 0.000 1.043 7 D HN 0.344 nan 8.370 nan 0.000 0.506 8 V N 4.145 123.924 119.914 -0.225 0.000 2.343 8 V HA -0.258 3.862 4.120 0.000 0.000 0.247 8 V C 2.551 178.641 176.094 -0.007 0.000 1.051 8 V CA 2.013 64.307 62.300 -0.010 0.000 1.036 8 V CB -0.820 31.162 31.823 0.265 0.000 0.654 8 V HN 0.637 nan 8.190 nan 0.000 0.451 9 A N 0.160 122.959 122.820 -0.035 0.000 1.908 9 A HA -0.174 4.146 4.320 0.000 0.000 0.218 9 A C 2.402 179.947 177.584 -0.065 0.000 1.181 9 A CA 2.436 54.457 52.037 -0.027 0.000 0.627 9 A CB -0.792 18.174 19.000 -0.057 0.000 0.818 9 A HN 0.600 nan 8.150 nan 0.000 0.445 10 A N -1.236 121.503 122.820 -0.134 0.000 1.929 10 A HA -0.037 4.283 4.320 0.000 0.000 0.216 10 A C 2.217 179.692 177.584 -0.182 0.000 1.176 10 A CA 1.145 53.090 52.037 -0.152 0.000 0.628 10 A CB -0.292 18.606 19.000 -0.169 0.000 0.816 10 A HN 0.374 nan 8.150 nan 0.000 0.444 11 R N -0.819 119.523 120.500 -0.262 0.000 2.161 11 R HA 0.220 4.560 4.340 0.000 0.000 0.213 11 R C 1.412 177.665 176.300 -0.079 0.000 1.055 11 R CA 0.821 56.773 56.100 -0.245 0.000 0.996 11 R CB -0.255 29.722 30.300 -0.539 0.000 0.901 11 R HN 0.553 nan 8.270 nan 0.000 0.456 12 L N -1.788 119.420 121.223 -0.025 0.000 2.766 12 L HA 0.315 4.656 4.340 0.000 0.000 0.241 12 L C 0.708 177.565 176.870 -0.023 0.000 1.080 12 L CA 0.287 55.129 54.840 0.004 0.000 0.909 12 L CB 0.579 42.660 42.059 0.037 0.000 1.277 12 L HN 0.242 nan 8.230 nan 0.000 0.510 13 G N 0.534 109.349 108.800 0.026 0.000 2.479 13 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 13 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 13 G C 0.224 175.205 174.900 0.134 0.000 1.295 13 G CA -0.074 45.042 45.100 0.027 0.000 0.922 13 G HN 0.065 nan 8.290 nan 0.000 0.582 14 T N -2.730 111.855 114.554 0.052 0.000 3.026 14 T HA 0.523 4.873 4.350 0.000 0.000 0.245 14 T C 0.642 175.317 174.700 -0.041 0.000 1.004 14 T CA 1.260 63.365 62.100 0.009 0.000 1.069 14 T CB 0.361 69.174 68.868 -0.092 0.000 1.005 14 T HN 1.536 nan 8.240 nan 0.000 0.472 15 L N 1.867 123.068 121.223 -0.036 0.000 2.372 15 L HA 0.737 5.077 4.340 0.000 0.000 0.273 15 L C -1.869 174.997 176.870 -0.007 0.000 0.989 15 L CA -1.207 53.622 54.840 -0.018 0.000 0.841 15 L CB 1.193 43.236 42.059 -0.027 0.000 1.225 15 L HN 0.152 nan 8.230 nan 0.000 0.414 16 L N 3.562 124.787 121.223 0.003 0.000 2.354 16 L HA 0.682 5.022 4.340 0.000 0.000 0.269 16 L C 0.237 177.069 176.870 -0.064 0.000 1.005 16 L CA -0.263 54.542 54.840 -0.058 0.000 0.819 16 L CB 2.346 44.332 42.059 -0.122 0.000 1.311 16 L HN 0.462 nan 8.230 nan 0.000 0.423 17 T N 1.412 115.894 114.554 -0.120 0.000 2.799 17 T HA 0.509 4.859 4.350 0.000 0.000 0.286 17 T C 0.281 174.877 174.700 -0.172 0.000 0.973 17 T CA -0.493 61.486 62.100 -0.201 0.000 1.035 17 T CB 1.343 69.990 68.868 -0.368 0.000 0.932 17 T HN 0.668 nan 8.240 nan 0.000 0.469 18 A N 5.141 127.884 122.820 -0.128 0.000 2.785 18 A HA 0.314 4.635 4.320 0.000 0.000 0.294 18 A C 0.465 178.069 177.584 0.034 0.000 1.597 18 A CA -0.225 51.781 52.037 -0.051 0.000 1.283 18 A CB -0.703 18.291 19.000 -0.011 0.000 1.088 18 A HN 0.896 nan 8.150 nan 0.000 0.568 19 M N 3.511 123.108 119.600 -0.004 0.000 2.233 19 M HA 0.341 4.821 4.480 0.000 0.000 0.350 19 M C 0.359 176.772 176.300 0.187 0.000 1.176 19 M CA -0.370 54.991 55.300 0.101 0.000 1.150 19 M CB 0.869 33.474 32.600 0.009 0.000 1.530 19 M HN 0.563 nan 8.290 nan 0.000 0.459 20 V N 1.978 122.075 119.914 0.304 0.000 3.096 20 V HA 0.285 4.405 4.120 0.000 0.000 0.306 20 V C 0.009 176.047 176.094 -0.093 0.000 1.088 20 V CA -0.440 61.854 62.300 -0.010 0.000 1.129 20 V CB 0.593 32.314 31.823 -0.170 0.000 1.014 20 V HN 0.854 nan 8.190 nan 0.000 0.486 21 T N 4.826 119.232 114.554 -0.248 0.000 2.753 21 T HA 0.429 4.779 4.350 0.000 0.000 0.297 21 T C -2.554 171.725 174.700 -0.701 0.000 0.981 21 T CA -0.878 61.001 62.100 -0.367 0.000 0.956 21 T CB 1.079 69.740 68.868 -0.346 0.000 0.936 21 T HN 0.692 nan 8.240 nan 0.000 0.463 22 P HA 0.226 nan 4.420 nan 0.000 0.267 22 P C -0.835 176.206 177.300 -0.432 0.000 1.205 22 P CA 0.025 62.902 63.100 -0.371 0.000 0.765 22 P CB 0.208 31.817 31.700 -0.151 0.000 0.828 23 F N 0.364 120.310 119.950 -0.007 0.000 2.538 23 F HA 0.376 4.903 4.527 0.000 0.000 0.325 23 F C 1.186 176.981 175.800 -0.008 0.000 1.066 23 F CA -0.841 57.154 58.000 -0.007 0.000 0.946 23 F CB 1.468 40.462 39.000 -0.010 0.000 1.199 23 F HN 0.167 nan 8.300 nan 0.000 0.473 24 S N 0.623 116.448 115.700 0.208 0.000 2.633 24 S HA 0.163 4.633 4.470 0.000 0.000 0.257 24 S C 1.424 176.079 174.600 0.091 0.000 1.265 24 S CA -0.058 58.206 58.200 0.106 0.000 0.980 24 S CB 0.818 64.062 63.200 0.073 0.000 1.017 24 S HN 0.916 nan 8.310 nan 0.000 0.577 25 G N 1.112 109.943 108.800 0.051 0.000 2.422 25 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 25 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 25 G C 0.831 175.745 174.900 0.024 0.000 1.146 25 G CA 1.138 46.259 45.100 0.035 0.000 0.769 25 G HN 0.824 nan 8.290 nan 0.000 0.547 26 D N -0.903 119.508 120.400 0.017 0.000 2.349 26 D HA 0.237 4.877 4.640 0.000 0.000 0.224 26 D C 1.722 178.005 176.300 -0.028 0.000 1.029 26 D CA 0.887 54.884 54.000 -0.005 0.000 0.879 26 D CB -0.366 40.430 40.800 -0.007 0.000 0.906 26 D HN 0.527 nan 8.370 nan 0.000 0.528 27 G N 0.007 108.798 108.800 -0.016 0.000 2.213 27 G HA2 -0.270 3.690 3.960 0.000 0.000 0.226 27 G HA3 -0.270 3.690 3.960 0.000 0.000 0.226 27 G C 0.425 175.220 174.900 -0.175 0.000 0.992 27 G CA 0.264 45.294 45.100 -0.116 0.000 0.632 27 G HN 0.844 nan 8.290 nan 0.000 0.511 28 S N 0.713 116.393 115.700 -0.033 0.000 2.585 28 S HA 0.598 5.068 4.470 0.000 0.000 0.273 28 S C 0.568 175.273 174.600 0.174 0.000 1.339 28 S CA -0.140 58.066 58.200 0.011 0.000 1.028 28 S CB 1.843 65.055 63.200 0.019 0.000 0.906 28 S HN 1.518 nan 8.310 nan 0.000 0.528 29 L N 1.853 123.197 121.223 0.202 0.000 2.578 29 L HA 0.185 4.525 4.340 0.000 0.000 0.279 29 L C -0.017 176.950 176.870 0.163 0.000 1.227 29 L CA 0.946 55.953 54.840 0.280 0.000 0.900 29 L CB -0.122 42.045 42.059 0.179 0.000 1.144 29 L HN 0.850 nan 8.230 nan 0.000 0.496 30 D N 2.568 123.045 120.400 0.128 0.000 2.485 30 D HA 0.158 4.798 4.640 0.000 0.000 0.256 30 D C 1.141 177.456 176.300 0.025 0.000 1.141 30 D CA 0.354 54.391 54.000 0.061 0.000 0.942 30 D CB 0.790 41.618 40.800 0.047 0.000 1.003 30 D HN 0.746 nan 8.370 nan 0.000 0.507 31 T N -0.193 114.378 114.554 0.029 0.000 2.867 31 T HA -0.065 4.285 4.350 0.000 0.000 0.268 31 T C 1.904 176.609 174.700 0.008 0.000 1.057 31 T CA 0.864 62.973 62.100 0.015 0.000 1.136 31 T CB -0.019 68.860 68.868 0.018 0.000 0.874 31 T HN 0.205 nan 8.240 nan 0.000 0.466 32 A N 1.877 124.703 122.820 0.010 0.000 1.877 32 A HA -0.054 4.266 4.320 0.000 0.000 0.216 32 A C 2.632 180.218 177.584 0.003 0.000 1.186 32 A CA 2.135 54.176 52.037 0.007 0.000 0.620 32 A CB -1.475 17.530 19.000 0.008 0.000 0.822 32 A HN 0.533 nan 8.150 nan 0.000 0.443 33 T N 0.170 114.723 114.554 -0.002 0.000 2.821 33 T HA 0.069 4.419 4.350 0.000 0.000 0.267 33 T C 2.207 176.900 174.700 -0.012 0.000 1.046 33 T CA 1.285 63.379 62.100 -0.010 0.000 1.139 33 T CB -0.417 68.440 68.868 -0.018 0.000 0.871 33 T HN 0.593 nan 8.240 nan 0.000 0.454 34 A N 1.689 124.498 122.820 -0.017 0.000 1.892 34 A HA 0.022 4.343 4.320 0.000 0.000 0.218 34 A C 2.646 180.230 177.584 0.000 0.000 1.188 34 A CA 2.019 54.046 52.037 -0.017 0.000 0.631 34 A CB -1.171 17.815 19.000 -0.023 0.000 0.822 34 A HN 0.516 nan 8.150 nan 0.000 0.447 35 A N -0.657 122.165 122.820 0.003 0.000 1.902 35 A HA -0.158 4.162 4.320 0.000 0.000 0.217 35 A C 2.247 179.842 177.584 0.019 0.000 1.181 35 A CA 1.755 53.798 52.037 0.009 0.000 0.623 35 A CB -0.511 18.494 19.000 0.008 0.000 0.818 35 A HN 0.559 nan 8.150 nan 0.000 0.443 36 R N -0.886 119.624 120.500 0.017 0.000 2.083 36 R HA -0.169 4.171 4.340 0.000 0.000 0.237 36 R C 2.098 178.428 176.300 0.050 0.000 1.137 36 R CA 1.860 57.975 56.100 0.024 0.000 0.951 36 R CB -0.442 29.862 30.300 0.006 0.000 0.851 36 R HN 0.461 nan 8.270 nan 0.000 0.434 37 L N 0.518 121.766 121.223 0.042 0.000 2.017 37 L HA -0.049 4.291 4.340 0.000 0.000 0.208 37 L C 2.234 179.163 176.870 0.098 0.000 1.073 37 L CA 2.202 57.089 54.840 0.078 0.000 0.745 37 L CB -0.777 41.314 42.059 0.053 0.000 0.894 37 L HN 0.243 nan 8.230 nan 0.000 0.432 38 A N -0.376 122.474 122.820 0.050 0.000 1.908 38 A HA -0.237 4.083 4.320 0.000 0.000 0.218 38 A C 2.166 179.767 177.584 0.028 0.000 1.181 38 A CA 1.912 53.964 52.037 0.026 0.000 0.627 38 A CB -0.861 18.146 19.000 0.010 0.000 0.818 38 A HN 0.629 nan 8.150 nan 0.000 0.445 39 N N -1.006 117.720 118.700 0.043 0.000 2.120 39 N HA -0.196 4.545 4.740 0.000 0.000 0.188 39 N C 1.704 177.244 175.510 0.050 0.000 1.024 39 N CA 1.838 54.911 53.050 0.039 0.000 0.852 39 N CB -0.558 37.955 38.487 0.043 0.000 1.003 39 N HN 0.815 nan 8.380 nan 0.000 0.424 40 H N 1.055 120.124 119.070 -0.002 0.000 2.321 40 H HA 0.047 4.603 4.556 0.000 0.000 0.300 40 H C 2.190 177.516 175.328 -0.003 0.000 1.087 40 H CA 1.482 57.530 56.048 0.001 0.000 1.319 40 H CB -0.395 29.372 29.762 0.007 0.000 1.379 40 H HN 0.086 nan 8.280 nan 0.000 0.501 41 L N -0.514 120.639 121.223 -0.118 0.000 2.046 41 L HA -0.149 4.191 4.340 0.000 0.000 0.208 41 L C 2.609 179.390 176.870 -0.149 0.000 1.077 41 L CA 1.059 55.795 54.840 -0.174 0.000 0.747 41 L CB -0.455 41.558 42.059 -0.076 0.000 0.896 41 L HN 0.213 nan 8.230 nan 0.000 0.432 42 V N -0.184 119.677 119.914 -0.088 0.000 2.295 42 V HA -0.302 3.819 4.120 0.000 0.000 0.246 42 V C 2.116 178.162 176.094 -0.080 0.000 1.049 42 V CA 1.979 64.238 62.300 -0.068 0.000 1.024 42 V CB -0.579 31.222 31.823 -0.036 0.000 0.648 42 V HN 0.428 nan 8.190 nan 0.000 0.447 43 D N -0.480 119.867 120.400 -0.088 0.000 2.182 43 D HA -0.155 4.485 4.640 0.000 0.000 0.201 43 D C 2.279 178.511 176.300 -0.114 0.000 0.986 43 D CA 0.957 54.908 54.000 -0.082 0.000 0.847 43 D CB -0.224 40.543 40.800 -0.056 0.000 0.942 43 D HN 0.383 nan 8.370 nan 0.000 0.467 44 Q N -0.921 118.759 119.800 -0.199 0.000 2.435 44 Q HA 0.116 4.456 4.340 0.000 0.000 0.207 44 Q C 1.427 177.367 176.000 -0.101 0.000 0.956 44 Q CA 0.983 56.676 55.803 -0.183 0.000 0.917 44 Q CB 0.859 29.412 28.738 -0.307 0.000 0.997 44 Q HN 0.431 nan 8.270 nan 0.000 0.497 45 G N -0.830 107.918 108.800 -0.088 0.000 2.425 45 G HA2 -0.171 3.789 3.960 0.000 0.000 0.177 45 G HA3 -0.171 3.789 3.960 0.000 0.000 0.177 45 G C 0.116 174.987 174.900 -0.048 0.000 0.999 45 G CA -0.283 44.784 45.100 -0.053 0.000 0.723 45 G HN 0.255 nan 8.290 nan 0.000 0.491 46 C N 2.764 122.028 119.300 -0.060 0.000 2.653 46 C HA 0.469 4.929 4.460 0.000 0.000 0.421 46 C C 1.308 176.269 174.990 -0.048 0.000 1.334 46 C CA 0.675 59.661 59.018 -0.053 0.000 1.885 46 C CB 0.730 28.429 27.740 -0.067 0.000 2.645 46 C HN 0.596 nan 8.230 nan 0.000 0.601 47 D N 0.629 121.003 120.400 -0.043 0.000 2.395 47 D HA 0.292 4.932 4.640 0.000 0.000 0.213 47 D C 0.499 176.776 176.300 -0.039 0.000 1.110 47 D CA 0.084 54.059 54.000 -0.042 0.000 0.835 47 D CB 0.253 41.027 40.800 -0.044 0.000 0.965 47 D HN 0.697 nan 8.370 nan 0.000 0.505 48 G N -0.469 108.306 108.800 -0.041 0.000 2.684 48 G HA2 0.623 4.583 3.960 0.000 0.000 0.290 48 G HA3 0.623 4.583 3.960 0.000 0.000 0.290 48 G C -1.894 172.973 174.900 -0.055 0.000 1.425 48 G CA -0.912 44.164 45.100 -0.040 0.000 0.822 48 G HN 0.096 nan 8.290 nan 0.000 0.482 49 L N -0.148 121.044 121.223 -0.052 0.000 2.445 49 L HA 0.577 4.917 4.340 0.000 0.000 0.262 49 L C -0.618 176.204 176.870 -0.079 0.000 0.974 49 L CA -1.165 53.633 54.840 -0.071 0.000 0.822 49 L CB 2.591 44.619 42.059 -0.052 0.000 1.339 49 L HN 0.316 nan 8.230 nan 0.000 0.409 50 V N 2.896 122.752 119.914 -0.096 0.000 2.370 50 V HA 0.391 4.511 4.120 0.000 0.000 0.279 50 V C -0.008 176.052 176.094 -0.057 0.000 1.029 50 V CA -0.664 61.582 62.300 -0.090 0.000 0.870 50 V CB 1.709 33.458 31.823 -0.123 0.000 0.984 50 V HN 0.487 nan 8.190 nan 0.000 0.451 51 V N 2.130 122.018 119.914 -0.044 0.000 2.547 51 V HA 0.700 4.821 4.120 0.000 0.000 0.299 51 V C 0.498 176.584 176.094 -0.013 0.000 1.040 51 V CA -0.318 61.967 62.300 -0.026 0.000 0.913 51 V CB 1.285 33.092 31.823 -0.027 0.000 0.992 51 V HN 0.987 nan 8.190 nan 0.000 0.449 52 S N 1.513 117.213 115.700 0.001 0.000 3.698 52 S HA -0.133 4.338 4.470 0.000 0.000 0.338 52 S C 0.810 175.426 174.600 0.026 0.000 1.089 52 S CA 0.750 58.961 58.200 0.018 0.000 0.991 52 S CB -1.851 61.363 63.200 0.023 0.000 0.909 52 S HN 1.878 nan 8.310 nan 0.000 0.485 53 G N 1.134 109.948 108.800 0.023 0.000 2.508 53 G HA2 0.454 4.414 3.960 0.000 0.000 0.278 53 G HA3 0.454 4.414 3.960 0.000 0.000 0.278 53 G C 0.965 175.900 174.900 0.059 0.000 1.389 53 G CA 0.243 45.373 45.100 0.049 0.000 1.050 53 G HN 0.386 nan 8.290 nan 0.000 0.522 54 T N 0.105 114.714 114.554 0.091 0.000 2.684 54 T HA -0.163 4.187 4.350 0.000 0.000 0.267 54 T C 2.524 177.249 174.700 0.042 0.000 1.036 54 T CA 2.088 64.222 62.100 0.058 0.000 1.148 54 T CB -0.632 68.293 68.868 0.095 0.000 0.863 54 T HN 0.426 nan 8.240 nan 0.000 0.436 55 T N 1.215 115.805 114.554 0.060 0.000 2.881 55 T HA 0.016 4.366 4.350 0.000 0.000 0.270 55 T C 2.047 176.761 174.700 0.024 0.000 1.068 55 T CA 1.092 63.221 62.100 0.048 0.000 1.131 55 T CB -0.568 68.358 68.868 0.097 0.000 0.871 55 T HN 0.550 nan 8.240 nan 0.000 0.479 56 G N 0.637 109.454 108.800 0.028 0.000 3.026 56 G HA2 0.108 4.068 3.960 0.000 0.000 0.208 56 G HA3 0.108 4.068 3.960 0.000 0.000 0.208 56 G C 0.162 175.072 174.900 0.017 0.000 1.169 56 G CA -0.204 44.898 45.100 0.003 0.000 0.788 56 G HN 0.586 nan 8.290 nan 0.000 0.533 57 E N -0.213 120.008 120.200 0.035 0.000 2.476 57 E HA -0.282 4.068 4.350 0.000 0.000 0.251 57 E C 1.861 178.511 176.600 0.083 0.000 1.130 57 E CA 0.246 56.693 56.400 0.078 0.000 0.736 57 E CB -1.577 28.234 29.700 0.185 0.000 1.298 57 E HN 0.650 nan 8.360 nan 0.000 0.400 58 S N -1.178 114.550 115.700 0.046 0.000 2.407 58 S HA -0.166 4.304 4.470 0.000 0.000 0.235 58 S C -0.719 173.897 174.600 0.026 0.000 1.036 58 S CA 1.269 59.495 58.200 0.044 0.000 1.013 58 S CB -0.711 62.511 63.200 0.037 0.000 0.820 58 S HN 0.217 nan 8.310 nan 0.000 0.476 59 P HA 0.017 nan 4.420 nan 0.000 0.221 59 P C 1.390 178.680 177.300 -0.016 0.000 1.150 59 P CA 1.616 64.680 63.100 -0.060 0.000 0.800 59 P CB -0.324 31.298 31.700 -0.131 0.000 0.787 60 T N -6.067 108.496 114.554 0.015 0.000 3.044 60 T HA 0.136 4.486 4.350 0.000 0.000 0.260 60 T C 0.594 175.298 174.700 0.006 0.000 1.019 60 T CA -0.177 61.921 62.100 -0.002 0.000 0.921 60 T CB -0.846 68.011 68.868 -0.019 0.000 1.053 60 T HN 0.076 nan 8.240 nan 0.000 0.533 61 T N 1.202 115.796 114.554 0.066 0.000 2.902 61 T HA 0.591 4.941 4.350 0.000 0.000 0.283 61 T C 0.352 175.092 174.700 0.068 0.000 1.009 61 T CA -0.500 61.650 62.100 0.084 0.000 1.051 61 T CB 1.489 70.453 68.868 0.161 0.000 0.999 61 T HN 0.334 nan 8.240 nan 0.000 0.474 62 T N -0.030 114.558 114.554 0.056 0.000 2.816 62 T HA 0.237 4.587 4.350 0.000 0.000 0.282 62 T C 0.701 175.451 174.700 0.083 0.000 0.993 62 T CA -0.574 61.561 62.100 0.059 0.000 0.994 62 T CB 0.394 69.282 68.868 0.034 0.000 1.025 62 T HN 0.520 nan 8.240 nan 0.000 0.529 63 D N 1.562 122.024 120.400 0.104 0.000 2.149 63 D HA -0.072 4.568 4.640 0.000 0.000 0.194 63 D C 2.290 178.631 176.300 0.069 0.000 1.001 63 D CA 1.926 55.991 54.000 0.109 0.000 0.849 63 D CB -0.956 39.924 40.800 0.133 0.000 0.939 63 D HN 0.824 nan 8.370 nan 0.000 0.449 64 G N 0.502 109.335 108.800 0.054 0.000 2.418 64 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 64 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 64 G C 1.553 176.479 174.900 0.044 0.000 1.158 64 G CA 0.596 45.720 45.100 0.041 0.000 0.771 64 G HN 0.302 nan 8.290 nan 0.000 0.545 65 E N 0.395 120.627 120.200 0.054 0.000 2.047 65 E HA -0.079 4.271 4.350 0.000 0.000 0.191 65 E C 2.542 179.182 176.600 0.066 0.000 0.987 65 E CA 0.892 57.334 56.400 0.069 0.000 0.799 65 E CB -0.073 29.685 29.700 0.096 0.000 0.752 65 E HN 0.350 nan 8.360 nan 0.000 0.449 66 K N 0.407 120.846 120.400 0.064 0.000 2.103 66 K HA -0.152 4.168 4.320 0.000 0.000 0.207 66 K C 2.077 178.694 176.600 0.029 0.000 1.048 66 K CA 0.937 57.253 56.287 0.048 0.000 0.930 66 K CB -0.032 32.496 32.500 0.047 0.000 0.716 66 K HN 0.109 nan 8.250 nan 0.000 0.444 67 I N 1.644 122.231 120.570 0.029 0.000 2.252 67 I HA -0.187 3.983 4.170 0.000 0.000 0.245 67 I C 2.084 178.208 176.117 0.012 0.000 1.102 67 I CA 1.457 62.766 61.300 0.015 0.000 1.385 67 I CB -0.949 37.062 38.000 0.018 0.000 1.064 67 I HN 0.233 nan 8.210 nan 0.000 0.414 68 E N 0.515 120.727 120.200 0.021 0.000 2.085 68 E HA -0.265 4.085 4.350 0.000 0.000 0.194 68 E C 2.194 178.803 176.600 0.015 0.000 0.994 68 E CA 1.262 57.674 56.400 0.020 0.000 0.801 68 E CB -0.184 29.534 29.700 0.030 0.000 0.743 68 E HN 0.295 nan 8.360 nan 0.000 0.453 69 L N 0.810 122.045 121.223 0.020 0.000 2.027 69 L HA -0.136 4.205 4.340 0.000 0.000 0.206 69 L C 2.258 179.125 176.870 -0.005 0.000 1.074 69 L CA 1.184 56.031 54.840 0.011 0.000 0.745 69 L CB -0.425 41.643 42.059 0.015 0.000 0.898 69 L HN 0.123 nan 8.230 nan 0.000 0.433 70 L N 0.203 121.420 121.223 -0.009 0.000 2.013 70 L HA -0.256 4.084 4.340 0.000 0.000 0.212 70 L C 2.771 179.621 176.870 -0.033 0.000 1.073 70 L CA 2.323 57.146 54.840 -0.028 0.000 0.753 70 L CB -0.814 41.225 42.059 -0.032 0.000 0.890 70 L HN 0.435 nan 8.230 nan 0.000 0.432 71 R N -0.636 119.851 120.500 -0.021 0.000 2.083 71 R HA -0.176 4.164 4.340 0.000 0.000 0.237 71 R C 2.135 178.426 176.300 -0.016 0.000 1.137 71 R CA 1.593 57.681 56.100 -0.020 0.000 0.951 71 R CB -0.468 29.827 30.300 -0.009 0.000 0.851 71 R HN 0.524 nan 8.270 nan 0.000 0.434 72 A N 0.140 122.955 122.820 -0.008 0.000 1.930 72 A HA -0.067 4.253 4.320 0.000 0.000 0.217 72 A C 2.234 179.814 177.584 -0.007 0.000 1.175 72 A CA 1.452 53.487 52.037 -0.004 0.000 0.627 72 A CB -0.337 18.664 19.000 0.002 0.000 0.815 72 A HN 0.245 nan 8.150 nan 0.000 0.443 73 V N -0.010 119.896 119.914 -0.014 0.000 2.453 73 V HA -0.192 3.928 4.120 0.000 0.000 0.247 73 V C 2.510 178.593 176.094 -0.018 0.000 1.048 73 V CA 1.589 63.881 62.300 -0.014 0.000 1.049 73 V CB -0.693 31.119 31.823 -0.019 0.000 0.672 73 V HN 0.550 nan 8.190 nan 0.000 0.457 74 L N 0.120 121.321 121.223 -0.037 0.000 2.017 74 L HA -0.219 4.122 4.340 0.000 0.000 0.208 74 L C 2.663 179.527 176.870 -0.010 0.000 1.073 74 L CA 2.067 56.880 54.840 -0.045 0.000 0.745 74 L CB -0.526 41.482 42.059 -0.084 0.000 0.894 74 L HN 0.405 nan 8.230 nan 0.000 0.432 75 E N 0.431 120.626 120.200 -0.008 0.000 2.110 75 E HA -0.213 4.137 4.350 0.000 0.000 0.193 75 E C 2.011 178.615 176.600 0.008 0.000 0.988 75 E CA 1.522 57.923 56.400 0.002 0.000 0.804 75 E CB -0.034 29.667 29.700 0.001 0.000 0.745 75 E HN 0.391 nan 8.360 nan 0.000 0.458 76 A N 0.002 122.826 122.820 0.007 0.000 1.872 76 A HA -0.010 4.310 4.320 0.000 0.000 0.214 76 A C 2.078 179.671 177.584 0.015 0.000 1.187 76 A CA 1.877 53.920 52.037 0.010 0.000 0.614 76 A CB -0.149 18.857 19.000 0.009 0.000 0.826 76 A HN 0.579 nan 8.150 nan 0.000 0.442 77 V N -4.440 115.485 119.914 0.019 0.000 3.372 77 V HA 0.443 4.563 4.120 0.000 0.000 0.304 77 V C 1.549 177.674 176.094 0.052 0.000 1.530 77 V CA 0.655 62.970 62.300 0.025 0.000 1.080 77 V CB -0.318 31.514 31.823 0.016 0.000 0.929 77 V HN 0.350 nan 8.190 nan 0.000 0.455 78 G N 0.473 109.314 108.800 0.069 0.000 2.471 78 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 78 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 78 G C 0.970 175.964 174.900 0.157 0.000 1.125 78 G CA 1.170 46.371 45.100 0.168 0.000 0.775 78 G HN 0.534 nan 8.290 nan 0.000 0.548 79 D N -0.020 120.422 120.400 0.071 0.000 2.347 79 D HA 0.003 4.643 4.640 0.000 0.000 0.213 79 D C 2.363 178.666 176.300 0.005 0.000 0.985 79 D CA 0.530 54.551 54.000 0.036 0.000 0.879 79 D CB 0.190 41.005 40.800 0.024 0.000 0.919 79 D HN 0.605 nan 8.370 nan 0.000 0.526 80 R N -0.585 119.919 120.500 0.008 0.000 2.541 80 R HA 0.537 4.877 4.340 0.000 0.000 0.332 80 R C 0.077 176.365 176.300 -0.020 0.000 0.951 80 R CA -0.232 55.860 56.100 -0.014 0.000 1.136 80 R CB 0.952 31.247 30.300 -0.010 0.000 1.449 80 R HN -0.059 nan 8.270 nan 0.000 0.531 81 A N 1.287 124.107 122.820 -0.001 0.000 2.594 81 A HA 0.712 5.032 4.320 0.000 0.000 0.291 81 A C -1.303 176.301 177.584 0.033 0.000 1.105 81 A CA -1.058 50.976 52.037 -0.005 0.000 0.694 81 A CB 1.390 20.391 19.000 0.001 0.000 1.291 81 A HN 0.105 nan 8.150 nan 0.000 0.410 82 R N 0.486 120.998 120.500 0.020 0.000 2.265 82 R HA 0.517 4.857 4.340 0.000 0.000 0.319 82 R C -1.126 175.301 176.300 0.213 0.000 1.006 82 R CA -0.542 55.634 56.100 0.127 0.000 0.880 82 R CB 0.892 31.183 30.300 -0.015 0.000 1.077 82 R HN 0.377 nan 8.270 nan 0.000 0.454 83 V N 5.485 125.631 119.914 0.387 0.000 2.334 83 V HA 0.292 4.412 4.120 0.000 0.000 0.281 83 V C 0.018 176.109 176.094 -0.005 0.000 1.016 83 V CA -0.761 61.573 62.300 0.056 0.000 0.832 83 V CB 1.394 33.175 31.823 -0.070 0.000 0.999 83 V HN 0.456 nan 8.190 nan 0.000 0.439 84 I N 4.287 124.843 120.570 -0.024 0.000 2.336 84 I HA 0.616 4.786 4.170 0.000 0.000 0.292 84 I C 0.596 176.681 176.117 -0.053 0.000 0.991 84 I CA -0.906 60.369 61.300 -0.041 0.000 1.227 84 I CB 1.382 39.333 38.000 -0.083 0.000 1.366 84 I HN 0.625 nan 8.210 nan 0.000 0.466 85 A N 5.003 127.795 122.820 -0.046 0.000 2.274 85 A HA 0.693 5.013 4.320 0.000 0.000 0.309 85 A C 0.607 178.176 177.584 -0.025 0.000 1.226 85 A CA -0.466 51.548 52.037 -0.037 0.000 0.853 85 A CB 0.427 19.405 19.000 -0.037 0.000 1.146 85 A HN 0.867 nan 8.150 nan 0.000 0.518 86 G N 0.671 109.463 108.800 -0.014 0.000 2.340 86 G HA2 0.494 4.454 3.960 0.000 0.000 0.245 86 G HA3 0.494 4.454 3.960 0.000 0.000 0.245 86 G C 0.557 175.463 174.900 0.010 0.000 1.294 86 G CA 0.448 45.557 45.100 0.014 0.000 0.896 86 G HN 1.625 nan 8.290 nan 0.000 0.522 87 A N 2.160 124.991 122.820 0.018 0.000 2.671 87 A HA 0.645 4.965 4.320 0.000 0.000 0.265 87 A C 0.956 178.527 177.584 -0.021 0.000 1.148 87 A CA 0.513 52.539 52.037 -0.019 0.000 0.977 87 A CB 0.382 19.364 19.000 -0.029 0.000 1.242 87 A HN 1.183 nan 8.150 nan 0.000 0.591 88 G N 0.091 108.919 108.800 0.047 0.000 2.388 88 G HA2 0.538 4.498 3.960 0.000 0.000 0.330 88 G HA3 0.538 4.498 3.960 0.000 0.000 0.330 88 G C -0.050 174.890 174.900 0.066 0.000 1.142 88 G CA 0.371 45.513 45.100 0.070 0.000 0.908 88 G HN 0.530 nan 8.290 nan 0.000 0.473 89 T N -1.766 112.785 114.554 -0.004 0.000 2.676 89 T HA 0.385 4.735 4.350 0.000 0.000 0.269 89 T C 0.842 175.324 174.700 -0.365 0.000 0.952 89 T CA -0.624 61.410 62.100 -0.111 0.000 1.040 89 T CB 0.822 69.729 68.868 0.065 0.000 1.352 89 T HN 0.772 nan 8.240 nan 0.000 0.554 90 Y N -0.584 119.300 120.300 -0.693 0.000 2.470 90 Y HA 0.427 4.977 4.550 0.000 0.000 0.284 90 Y C 0.063 175.800 175.900 -0.272 0.000 1.188 90 Y CA -1.000 56.727 58.100 -0.622 0.000 1.269 90 Y CB 0.195 38.289 38.460 -0.611 0.000 1.094 90 Y HN 0.388 nan 8.280 nan 0.000 0.518 91 D N 1.251 121.767 120.400 0.194 0.000 2.471 91 D HA 0.156 4.796 4.640 0.000 0.000 0.245 91 D C 0.495 176.898 176.300 0.172 0.000 1.116 91 D CA -0.333 53.753 54.000 0.144 0.000 0.853 91 D CB 2.223 43.170 40.800 0.245 0.000 1.123 91 D HN 0.082 nan 8.370 nan 0.000 0.540 92 T N 2.237 116.886 114.554 0.158 0.000 2.708 92 T HA -0.083 4.267 4.350 0.000 0.000 0.266 92 T C 1.836 176.571 174.700 0.058 0.000 1.037 92 T CA 1.624 63.825 62.100 0.168 0.000 1.146 92 T CB -0.039 68.920 68.868 0.152 0.000 0.865 92 T HN 0.559 nan 8.240 nan 0.000 0.435 93 A N 0.841 123.702 122.820 0.068 0.000 1.933 93 A HA -0.189 4.131 4.320 0.000 0.000 0.218 93 A C 2.083 179.735 177.584 0.113 0.000 1.175 93 A CA 1.862 53.935 52.037 0.060 0.000 0.628 93 A CB -0.939 18.090 19.000 0.048 0.000 0.814 93 A HN 0.760 nan 8.150 nan 0.000 0.444 94 H N -0.548 118.542 119.070 0.033 0.000 2.363 94 H HA -0.067 4.489 4.556 0.000 0.000 0.301 94 H C 2.252 177.602 175.328 0.038 0.000 1.074 94 H CA 1.216 57.289 56.048 0.043 0.000 1.354 94 H CB 0.233 30.039 29.762 0.074 0.000 1.397 94 H HN 0.485 nan 8.280 nan 0.000 0.516 95 S N 0.757 116.432 115.700 -0.042 0.000 2.370 95 S HA -0.157 4.313 4.470 0.000 0.000 0.226 95 S C 2.233 176.775 174.600 -0.097 0.000 1.033 95 S CA 1.370 59.498 58.200 -0.121 0.000 1.011 95 S CB -0.216 62.955 63.200 -0.048 0.000 0.852 95 S HN 0.365 nan 8.310 nan 0.000 0.457 96 I N 1.242 121.774 120.570 -0.063 0.000 2.163 96 I HA -0.232 3.938 4.170 0.000 0.000 0.243 96 I C 2.717 178.823 176.117 -0.017 0.000 1.085 96 I CA 1.272 62.542 61.300 -0.050 0.000 1.347 96 I CB -0.344 37.632 38.000 -0.039 0.000 1.044 96 I HN 0.213 nan 8.210 nan 0.000 0.408 97 R N 0.125 120.638 120.500 0.022 0.000 2.083 97 R HA -0.209 4.131 4.340 0.000 0.000 0.237 97 R C 2.279 178.593 176.300 0.022 0.000 1.137 97 R CA 1.377 57.504 56.100 0.045 0.000 0.951 97 R CB -0.581 29.790 30.300 0.118 0.000 0.851 97 R HN 0.234 nan 8.270 nan 0.000 0.434 98 L N 0.629 121.843 121.223 -0.016 0.000 2.056 98 L HA -0.057 4.283 4.340 0.000 0.000 0.207 98 L C 2.320 179.168 176.870 -0.037 0.000 1.078 98 L CA 1.773 56.587 54.840 -0.044 0.000 0.749 98 L CB -0.717 41.248 42.059 -0.158 0.000 0.901 98 L HN 0.133 nan 8.230 nan 0.000 0.433 99 A N -0.726 122.066 122.820 -0.046 0.000 1.877 99 A HA -0.244 4.076 4.320 0.000 0.000 0.216 99 A C 2.315 179.885 177.584 -0.023 0.000 1.186 99 A CA 1.926 53.941 52.037 -0.037 0.000 0.620 99 A CB -0.489 18.481 19.000 -0.049 0.000 0.822 99 A HN 0.455 nan 8.150 nan 0.000 0.443 100 K N -0.444 119.946 120.400 -0.016 0.000 2.147 100 K HA -0.065 4.255 4.320 0.000 0.000 0.205 100 K C 2.202 178.800 176.600 -0.003 0.000 1.049 100 K CA 1.113 57.396 56.287 -0.007 0.000 0.936 100 K CB -0.267 32.233 32.500 -0.000 0.000 0.722 100 K HN 0.466 nan 8.250 nan 0.000 0.446 101 A N 0.696 123.516 122.820 -0.001 0.000 1.930 101 A HA -0.098 4.222 4.320 0.000 0.000 0.215 101 A C 2.338 179.918 177.584 -0.006 0.000 1.176 101 A CA 0.913 52.952 52.037 0.003 0.000 0.632 101 A CB -0.639 18.370 19.000 0.015 0.000 0.819 101 A HN 0.351 nan 8.150 nan 0.000 0.445 102 C N -0.877 118.415 119.300 -0.013 0.000 2.446 102 C HA 0.084 4.544 4.460 0.000 0.000 0.277 102 C C 3.297 178.270 174.990 -0.028 0.000 1.275 102 C CA 0.761 59.764 59.018 -0.024 0.000 1.727 102 C CB -1.235 26.489 27.740 -0.028 0.000 2.010 102 C HN 0.695 nan 8.230 nan 0.000 0.486 103 A N 0.652 123.461 122.820 -0.018 0.000 1.908 103 A HA 0.017 4.337 4.320 0.000 0.000 0.218 103 A C 2.351 179.928 177.584 -0.011 0.000 1.181 103 A CA 2.140 54.170 52.037 -0.012 0.000 0.627 103 A CB -0.892 18.106 19.000 -0.003 0.000 0.818 103 A HN 0.588 nan 8.150 nan 0.000 0.445 104 A N -0.787 122.028 122.820 -0.008 0.000 1.969 104 A HA -0.098 4.223 4.320 0.000 0.000 0.218 104 A C 1.856 179.434 177.584 -0.011 0.000 1.169 104 A CA 1.613 53.647 52.037 -0.005 0.000 0.635 104 A CB -0.334 18.666 19.000 -0.000 0.000 0.810 104 A HN 0.403 nan 8.150 nan 0.000 0.445 105 E N -1.160 119.028 120.200 -0.019 0.000 2.274 105 E HA 0.063 4.413 4.350 0.000 0.000 0.194 105 E C 1.301 177.873 176.600 -0.047 0.000 0.996 105 E CA 0.849 57.232 56.400 -0.029 0.000 0.840 105 E CB -0.267 29.413 29.700 -0.034 0.000 0.772 105 E HN 0.843 nan 8.360 nan 0.000 0.491 106 G N 0.406 109.175 108.800 -0.053 0.000 2.135 106 G HA2 -0.202 3.758 3.960 0.000 0.000 0.183 106 G HA3 -0.202 3.758 3.960 0.000 0.000 0.183 106 G C 0.412 175.206 174.900 -0.178 0.000 1.004 106 G CA 0.089 45.145 45.100 -0.075 0.000 0.677 106 G HN 0.487 nan 8.290 nan 0.000 0.512 107 A N -0.505 122.224 122.820 -0.152 0.000 2.520 107 A HA 0.512 4.832 4.320 0.000 0.000 0.235 107 A C 0.919 178.414 177.584 -0.149 0.000 1.065 107 A CA 1.260 53.178 52.037 -0.199 0.000 0.764 107 A CB 0.077 19.019 19.000 -0.097 0.000 1.002 107 A HN 0.690 nan 8.150 nan 0.000 0.502 108 H N 0.749 119.819 119.070 -0.000 0.000 2.544 108 H HA 0.353 4.910 4.556 0.000 0.000 0.269 108 H C 1.103 176.448 175.328 0.028 0.000 0.970 108 H CA 0.502 56.558 56.048 0.013 0.000 1.219 108 H CB 0.516 30.280 29.762 0.002 0.000 1.421 108 H HN 0.871 nan 8.280 nan 0.000 0.555 109 G N -0.319 108.539 108.800 0.098 0.000 2.506 109 G HA2 0.463 4.423 3.960 0.000 0.000 0.292 109 G HA3 0.463 4.423 3.960 0.000 0.000 0.292 109 G C -1.972 172.930 174.900 0.004 0.000 1.425 109 G CA -0.885 44.250 45.100 0.059 0.000 0.788 109 G HN 0.008 nan 8.290 nan 0.000 0.490 110 L N 0.009 121.225 121.223 -0.012 0.000 2.362 110 L HA 0.678 5.018 4.340 0.000 0.000 0.271 110 L C -0.969 175.882 176.870 -0.031 0.000 1.002 110 L CA -1.003 53.824 54.840 -0.022 0.000 0.818 110 L CB 2.171 44.219 42.059 -0.018 0.000 1.298 110 L HN 0.466 nan 8.230 nan 0.000 0.420 111 L N 3.723 124.932 121.223 -0.023 0.000 2.313 111 L HA 0.643 4.983 4.340 0.000 0.000 0.283 111 L C -0.953 175.966 176.870 0.081 0.000 1.013 111 L CA -0.256 54.578 54.840 -0.011 0.000 0.816 111 L CB 1.748 43.766 42.059 -0.068 0.000 1.236 111 L HN 0.279 nan 8.230 nan 0.000 0.419 112 V N 6.066 126.075 119.914 0.158 0.000 2.409 112 V HA 0.371 4.491 4.120 0.000 0.000 0.290 112 V C -0.087 176.264 176.094 0.429 0.000 1.017 112 V CA -0.782 61.680 62.300 0.270 0.000 0.841 112 V CB 1.599 33.604 31.823 0.303 0.000 1.003 112 V HN 0.574 nan 8.190 nan 0.000 0.426 113 V N 4.752 124.884 119.914 0.364 0.000 2.775 113 V HA 0.251 4.371 4.120 0.000 0.000 0.299 113 V C 0.951 177.214 176.094 0.282 0.000 1.062 113 V CA 0.276 62.766 62.300 0.316 0.000 1.063 113 V CB 1.883 33.837 31.823 0.218 0.000 0.994 113 V HN 1.022 nan 8.190 nan 0.000 0.483 114 T N 9.174 123.912 114.554 0.307 0.000 2.849 114 T HA 0.051 4.401 4.350 0.000 0.000 0.289 114 T C -2.423 172.221 174.700 -0.095 0.000 1.010 114 T CA -0.135 62.071 62.100 0.175 0.000 1.161 114 T CB 0.182 69.151 68.868 0.170 0.000 0.989 114 T HN 0.612 nan 8.240 nan 0.000 0.523 115 P HA -0.019 nan 4.420 nan 0.000 0.257 115 P C -0.582 176.562 177.300 -0.260 0.000 1.162 115 P CA 0.331 63.114 63.100 -0.527 0.000 0.762 115 P CB -0.072 31.263 31.700 -0.609 0.000 0.753 116 Y N 2.895 123.209 120.300 0.023 0.000 2.374 116 Y HA 0.371 4.921 4.550 0.000 0.000 0.322 116 Y C 1.592 177.660 175.900 0.280 0.000 1.275 116 Y CA -1.127 57.022 58.100 0.081 0.000 1.307 116 Y CB -0.063 38.402 38.460 0.009 0.000 1.282 116 Y HN 0.508 nan 8.280 nan 0.000 0.509 117 Y N -0.035 120.428 120.300 0.271 0.000 2.802 117 Y HA -0.436 4.114 4.550 0.000 0.000 0.485 117 Y C 1.858 177.832 175.900 0.123 0.000 1.190 117 Y CA 3.079 61.315 58.100 0.227 0.000 2.757 117 Y CB -1.912 36.781 38.460 0.388 0.000 0.919 117 Y HN 0.776 nan 8.280 nan 0.000 0.540 118 S N 0.649 116.323 115.700 -0.043 0.000 2.528 118 S HA 0.155 4.625 4.470 0.000 0.000 0.219 118 S C 0.705 175.202 174.600 -0.172 0.000 0.985 118 S CA 0.552 58.611 58.200 -0.235 0.000 0.914 118 S CB -0.159 62.952 63.200 -0.149 0.000 0.776 118 S HN 0.514 nan 8.310 nan 0.000 0.526 119 K N 1.601 121.941 120.400 -0.100 0.000 3.419 119 K HA -0.095 4.225 4.320 0.000 0.000 0.272 119 K C -2.579 173.975 176.600 -0.076 0.000 0.973 119 K CA 0.421 56.664 56.287 -0.073 0.000 0.749 119 K CB -1.702 30.754 32.500 -0.074 0.000 1.403 119 K HN 0.482 nan 8.250 nan 0.000 0.456 120 P HA 0.127 nan 4.420 nan 0.000 0.272 120 P C -2.173 175.101 177.300 -0.043 0.000 1.230 120 P CA -1.001 62.053 63.100 -0.077 0.000 0.788 120 P CB 0.068 31.704 31.700 -0.107 0.000 0.949 121 P HA 0.089 nan 4.420 nan 0.000 0.274 121 P C 0.907 178.215 177.300 0.013 0.000 1.256 121 P CA -0.142 62.955 63.100 -0.006 0.000 0.795 121 P CB 0.691 32.388 31.700 -0.005 0.000 1.038 122 Q N 0.890 120.708 119.800 0.030 0.000 2.112 122 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 122 Q C 2.114 178.152 176.000 0.062 0.000 0.987 122 Q CA 1.897 57.733 55.803 0.055 0.000 0.858 122 Q CB -0.542 28.229 28.738 0.054 0.000 0.905 122 Q HN 0.606 nan 8.270 nan 0.000 0.420 123 R N -0.522 120.004 120.500 0.043 0.000 2.148 123 R HA -0.014 4.326 4.340 0.000 0.000 0.227 123 R C 2.142 178.469 176.300 0.044 0.000 1.103 123 R CA 1.395 57.522 56.100 0.045 0.000 0.983 123 R CB -0.728 29.591 30.300 0.031 0.000 0.874 123 R HN 0.176 nan 8.270 nan 0.000 0.451 124 G N 2.005 110.820 108.800 0.025 0.000 2.394 124 G HA2 -0.133 3.827 3.960 0.000 0.000 0.215 124 G HA3 -0.133 3.827 3.960 0.000 0.000 0.215 124 G C 1.574 176.486 174.900 0.020 0.000 1.165 124 G CA 0.423 45.528 45.100 0.008 0.000 0.784 124 G HN 0.152 nan 8.290 nan 0.000 0.535 125 L N -0.149 121.093 121.223 0.032 0.000 2.012 125 L HA -0.157 4.184 4.340 0.000 0.000 0.210 125 L C 2.988 180.003 176.870 0.241 0.000 1.073 125 L CA 1.664 56.550 54.840 0.077 0.000 0.748 125 L CB -0.491 41.677 42.059 0.180 0.000 0.891 125 L HN 0.307 nan 8.230 nan 0.000 0.431 126 Q N -0.109 119.817 119.800 0.209 0.000 2.050 126 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 126 Q C 2.297 178.396 176.000 0.166 0.000 0.980 126 Q CA 1.778 57.710 55.803 0.215 0.000 0.840 126 Q CB -0.071 28.748 28.738 0.135 0.000 0.898 126 Q HN 0.524 nan 8.270 nan 0.000 0.424 127 A N -0.212 122.673 122.820 0.107 0.000 1.933 127 A HA -0.246 4.074 4.320 0.000 0.000 0.218 127 A C 1.733 179.350 177.584 0.057 0.000 1.175 127 A CA 1.845 53.925 52.037 0.071 0.000 0.628 127 A CB -0.893 18.135 19.000 0.047 0.000 0.814 127 A HN 0.676 nan 8.150 nan 0.000 0.444 128 H N -1.630 117.405 119.070 -0.059 0.000 2.293 128 H HA -0.115 4.441 4.556 0.000 0.000 0.300 128 H C 1.603 176.849 175.328 -0.136 0.000 1.082 128 H CA 2.268 58.218 56.048 -0.165 0.000 1.308 128 H CB -0.358 29.203 29.762 -0.334 0.000 1.375 128 H HN 0.394 nan 8.280 nan 0.000 0.495 129 F N 0.389 120.321 119.950 -0.031 0.000 2.234 129 F HA -0.118 4.409 4.527 0.000 0.000 0.299 129 F C 2.667 178.350 175.800 -0.196 0.000 1.087 129 F CA 1.534 59.460 58.000 -0.123 0.000 1.340 129 F CB -0.678 38.319 39.000 -0.007 0.000 1.031 129 F HN 0.219 nan 8.300 nan 0.000 0.500 130 T N -0.241 114.352 114.554 0.064 0.000 2.708 130 T HA -0.176 4.174 4.350 0.000 0.000 0.266 130 T C 2.353 177.017 174.700 -0.060 0.000 1.037 130 T CA 1.349 63.446 62.100 -0.006 0.000 1.146 130 T CB -0.714 68.206 68.868 0.086 0.000 0.865 130 T HN 0.272 nan 8.240 nan 0.000 0.435 131 A N 1.039 123.817 122.820 -0.070 0.000 1.902 131 A HA -0.051 4.269 4.320 0.000 0.000 0.217 131 A C 2.582 180.086 177.584 -0.135 0.000 1.181 131 A CA 1.407 53.393 52.037 -0.085 0.000 0.623 131 A CB -0.986 17.959 19.000 -0.091 0.000 0.818 131 A HN 0.366 nan 8.150 nan 0.000 0.443 132 V N -0.304 119.475 119.914 -0.225 0.000 2.358 132 V HA -0.182 3.939 4.120 0.000 0.000 0.246 132 V C 2.995 178.994 176.094 -0.158 0.000 1.047 132 V CA 1.739 63.915 62.300 -0.207 0.000 1.035 132 V CB -1.194 30.460 31.823 -0.281 0.000 0.658 132 V HN 0.595 nan 8.190 nan 0.000 0.452 133 A N -0.256 122.428 122.820 -0.228 0.000 1.969 133 A HA -0.221 4.099 4.320 0.000 0.000 0.218 133 A C 1.914 179.380 177.584 -0.197 0.000 1.169 133 A CA 1.850 53.663 52.037 -0.373 0.000 0.635 133 A CB -0.503 17.916 19.000 -0.968 0.000 0.810 133 A HN 0.510 nan 8.150 nan 0.000 0.445 134 D N -0.254 120.106 120.400 -0.066 0.000 2.312 134 D HA 0.102 4.742 4.640 0.000 0.000 0.211 134 D C 1.995 178.313 176.300 0.030 0.000 0.964 134 D CA 1.045 55.097 54.000 0.086 0.000 0.877 134 D CB -0.109 40.743 40.800 0.088 0.000 0.924 134 D HN 0.431 nan 8.370 nan 0.000 0.515 135 A N -0.033 122.777 122.820 -0.017 0.000 2.016 135 A HA 0.079 4.399 4.320 0.000 0.000 0.217 135 A C 1.371 178.952 177.584 -0.005 0.000 1.162 135 A CA 1.391 53.419 52.037 -0.016 0.000 0.662 135 A CB -0.080 18.897 19.000 -0.040 0.000 0.812 135 A HN 0.337 nan 8.150 nan 0.000 0.450 136 T N -5.363 109.189 114.554 -0.003 0.000 2.778 136 T HA 0.507 4.857 4.350 0.000 0.000 0.293 136 T C -0.387 174.324 174.700 0.017 0.000 1.144 136 T CA -0.510 61.593 62.100 0.005 0.000 1.010 136 T CB 1.238 70.104 68.868 -0.003 0.000 1.325 136 T HN -0.110 nan 8.240 nan 0.000 0.515 137 E N 0.373 120.585 120.200 0.020 0.000 2.465 137 E HA 0.332 4.682 4.350 0.000 0.000 0.195 137 E C 0.152 176.767 176.600 0.025 0.000 1.028 137 E CA -0.149 56.267 56.400 0.027 0.000 0.899 137 E CB -0.010 29.708 29.700 0.029 0.000 1.032 137 E HN 0.528 nan 8.360 nan 0.000 0.468 138 L N 3.174 124.407 121.223 0.017 0.000 2.397 138 L HA 0.190 4.530 4.340 0.000 0.000 0.271 138 L C -1.930 174.933 176.870 -0.013 0.000 1.148 138 L CA -1.682 53.172 54.840 0.022 0.000 0.825 138 L CB 0.209 42.279 42.059 0.018 0.000 1.117 138 L HN -0.199 nan 8.230 nan 0.000 0.456 139 P HA 0.082 nan 4.420 nan 0.000 0.271 139 P C -0.929 176.337 177.300 -0.056 0.000 1.216 139 P CA -0.142 62.896 63.100 -0.103 0.000 0.776 139 P CB 1.076 32.761 31.700 -0.025 0.000 0.881 140 M N 3.624 123.166 119.600 -0.097 0.000 2.395 140 M HA 0.419 4.899 4.480 0.000 0.000 0.307 140 M C -1.775 174.474 176.300 -0.085 0.000 1.091 140 M CA -0.925 54.330 55.300 -0.075 0.000 0.919 140 M CB 1.528 34.075 32.600 -0.087 0.000 1.662 140 M HN 0.149 nan 8.290 nan 0.000 0.440 141 L N 5.394 126.573 121.223 -0.074 0.000 2.317 141 L HA 0.535 4.875 4.340 0.000 0.000 0.281 141 L C -0.871 175.948 176.870 -0.084 0.000 1.024 141 L CA -0.884 53.898 54.840 -0.096 0.000 0.810 141 L CB 1.781 43.766 42.059 -0.124 0.000 1.240 141 L HN 0.716 nan 8.230 nan 0.000 0.427 142 L N 2.997 124.120 121.223 -0.166 0.000 2.371 142 L HA 0.231 4.571 4.340 0.000 0.000 0.272 142 L C -0.797 176.065 176.870 -0.013 0.000 1.124 142 L CA -0.330 54.386 54.840 -0.207 0.000 0.816 142 L CB 0.411 42.175 42.059 -0.492 0.000 1.129 142 L HN 0.430 nan 8.230 nan 0.000 0.448 143 Y N 2.855 123.131 120.300 -0.040 0.000 2.464 143 Y HA 0.263 4.813 4.550 0.000 0.000 0.326 143 Y C -0.623 175.301 175.900 0.040 0.000 0.969 143 Y CA -1.914 56.182 58.100 -0.008 0.000 1.270 143 Y CB 0.857 39.340 38.460 0.039 0.000 1.103 143 Y HN 0.491 nan 8.280 nan 0.000 0.491 144 D N 6.619 127.113 120.400 0.157 0.000 2.411 144 D HA 0.215 4.855 4.640 0.000 0.000 0.225 144 D C -0.812 175.483 176.300 -0.009 0.000 1.156 144 D CA 0.208 54.234 54.000 0.044 0.000 0.874 144 D CB 0.018 40.847 40.800 0.048 0.000 1.034 144 D HN 0.647 nan 8.370 nan 0.000 0.502 145 I N 5.914 126.396 120.570 -0.146 0.000 2.796 145 I HA 0.260 4.430 4.170 0.000 0.000 0.277 145 I C -2.018 174.057 176.117 -0.069 0.000 1.331 145 I CA -1.996 59.212 61.300 -0.154 0.000 0.983 145 I CB 1.858 39.594 38.000 -0.439 0.000 1.410 145 I HN 0.135 nan 8.210 nan 0.000 0.561 146 P HA 0.000 nan 4.420 nan 0.000 0.223 146 P C 1.464 178.777 177.300 0.023 0.000 1.151 146 P CA 0.985 64.099 63.100 0.024 0.000 0.787 146 P CB 0.161 31.888 31.700 0.045 0.000 0.788 147 G N 0.117 108.929 108.800 0.020 0.000 2.498 147 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 147 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 147 G C 1.754 176.659 174.900 0.009 0.000 1.119 147 G CA 0.321 45.434 45.100 0.022 0.000 0.766 147 G HN 0.281 nan 8.290 nan 0.000 0.552 148 R N -0.502 119.990 120.500 -0.013 0.000 2.164 148 R HA 0.159 4.499 4.340 0.000 0.000 0.198 148 R C 2.598 178.909 176.300 0.018 0.000 1.028 148 R CA 0.643 56.729 56.100 -0.024 0.000 1.083 148 R CB -0.051 30.202 30.300 -0.079 0.000 1.026 148 R HN 0.205 nan 8.270 nan 0.000 0.514 149 S N 0.399 116.119 115.700 0.032 0.000 2.489 149 S HA 0.083 4.553 4.470 0.000 0.000 0.228 149 S C 1.139 175.805 174.600 0.110 0.000 0.995 149 S CA 0.719 58.990 58.200 0.118 0.000 0.934 149 S CB 0.605 63.861 63.200 0.092 0.000 0.771 149 S HN 0.512 nan 8.310 nan 0.000 0.522 150 A N -0.176 122.686 122.820 0.069 0.000 3.383 150 A HA -0.156 4.164 4.320 0.000 0.000 0.264 150 A C 0.479 178.087 177.584 0.040 0.000 1.154 150 A CA 0.856 52.927 52.037 0.057 0.000 1.179 150 A CB -2.292 16.750 19.000 0.069 0.000 1.133 150 A HN 1.197 nan 8.150 nan 0.000 0.933 151 V N -3.672 116.267 119.914 0.042 0.000 2.888 151 V HA 0.883 5.003 4.120 0.000 0.000 0.309 151 V C -2.850 173.275 176.094 0.052 0.000 1.114 151 V CA -1.726 60.597 62.300 0.039 0.000 0.940 151 V CB 2.274 34.114 31.823 0.028 0.000 1.021 151 V HN 0.368 nan 8.190 nan 0.000 0.426 152 P HA 0.532 nan 4.420 nan 0.000 0.278 152 P C -0.525 176.827 177.300 0.087 0.000 1.258 152 P CA -0.581 62.561 63.100 0.070 0.000 0.811 152 P CB 1.341 33.083 31.700 0.071 0.000 1.063 153 I N 1.355 121.982 120.570 0.094 0.000 2.308 153 I HA 0.153 4.323 4.170 0.000 0.000 0.293 153 I C 1.125 177.287 176.117 0.075 0.000 1.078 153 I CA -0.489 60.868 61.300 0.095 0.000 1.292 153 I CB 0.019 38.046 38.000 0.044 0.000 1.423 153 I HN 0.149 nan 8.210 nan 0.000 0.493 154 E N 8.398 128.642 120.200 0.075 0.000 2.398 154 E HA 0.047 4.397 4.350 0.000 0.000 0.263 154 E C -1.420 175.220 176.600 0.066 0.000 1.046 154 E CA -1.460 54.982 56.400 0.069 0.000 0.908 154 E CB 0.456 30.192 29.700 0.061 0.000 0.963 154 E HN 0.360 nan 8.360 nan 0.000 0.431 155 P HA -0.196 nan 4.420 nan 0.000 0.217 155 P C 0.584 177.917 177.300 0.055 0.000 1.151 155 P CA 1.328 64.471 63.100 0.072 0.000 0.849 155 P CB 0.317 32.059 31.700 0.070 0.000 0.787 156 D N -1.061 119.368 120.400 0.049 0.000 2.144 156 D HA -0.090 4.550 4.640 0.000 0.000 0.199 156 D C 1.902 178.227 176.300 0.042 0.000 0.984 156 D CA 1.348 55.373 54.000 0.042 0.000 0.834 156 D CB -0.879 39.944 40.800 0.040 0.000 0.955 156 D HN 0.179 nan 8.370 nan 0.000 0.465 157 T N 0.927 115.510 114.554 0.048 0.000 2.812 157 T HA -0.016 4.334 4.350 0.000 0.000 0.264 157 T C 2.251 176.965 174.700 0.022 0.000 1.042 157 T CA 0.435 62.565 62.100 0.051 0.000 1.140 157 T CB -0.083 68.829 68.868 0.073 0.000 0.870 157 T HN 0.153 nan 8.240 nan 0.000 0.445 158 I N 0.907 121.483 120.570 0.010 0.000 2.179 158 I HA -0.200 3.970 4.170 0.000 0.000 0.242 158 I C 2.800 178.919 176.117 0.003 0.000 1.088 158 I CA 1.409 62.696 61.300 -0.022 0.000 1.357 158 I CB -0.364 37.644 38.000 0.014 0.000 1.051 158 I HN 0.139 nan 8.210 nan 0.000 0.409 159 R N 0.799 121.316 120.500 0.029 0.000 2.081 159 R HA -0.120 4.220 4.340 0.000 0.000 0.235 159 R C 2.493 178.808 176.300 0.026 0.000 1.131 159 R CA 1.462 57.580 56.100 0.031 0.000 0.960 159 R CB -0.514 29.806 30.300 0.034 0.000 0.856 159 R HN 0.372 nan 8.270 nan 0.000 0.436 160 A N 1.194 124.031 122.820 0.029 0.000 1.902 160 A HA -0.136 4.184 4.320 0.000 0.000 0.217 160 A C 2.158 179.765 177.584 0.038 0.000 1.181 160 A CA 1.219 53.277 52.037 0.034 0.000 0.623 160 A CB -0.518 18.507 19.000 0.042 0.000 0.818 160 A HN 0.191 nan 8.150 nan 0.000 0.443 161 L N -0.886 120.352 121.223 0.025 0.000 2.141 161 L HA -0.146 4.194 4.340 0.000 0.000 0.209 161 L C 3.044 179.927 176.870 0.021 0.000 1.094 161 L CA 0.756 55.607 54.840 0.017 0.000 0.763 161 L CB -0.502 41.519 42.059 -0.063 0.000 0.908 161 L HN 0.441 nan 8.230 nan 0.000 0.437 162 A N 0.235 123.058 122.820 0.005 0.000 1.986 162 A HA -0.275 4.045 4.320 0.000 0.000 0.220 162 A C 2.481 180.078 177.584 0.021 0.000 1.171 162 A CA 2.172 54.214 52.037 0.008 0.000 0.640 162 A CB -0.694 18.317 19.000 0.018 0.000 0.811 162 A HN 0.548 nan 8.150 nan 0.000 0.451 163 S N -1.225 114.492 115.700 0.028 0.000 2.481 163 S HA -0.088 4.382 4.470 0.000 0.000 0.231 163 S C 0.932 175.537 174.600 0.008 0.000 0.996 163 S CA 0.147 58.355 58.200 0.013 0.000 0.942 163 S CB -0.637 62.566 63.200 0.006 0.000 0.768 163 S HN 0.637 nan 8.310 nan 0.000 0.520 164 H N 3.996 123.047 119.070 -0.032 0.000 3.004 164 H HA 0.137 4.693 4.556 0.000 0.000 0.316 164 H C -1.579 173.712 175.328 -0.062 0.000 1.014 164 H CA -1.049 54.975 56.048 -0.039 0.000 1.454 164 H CB 1.297 31.038 29.762 -0.035 0.000 1.472 164 H HN 0.154 nan 8.280 nan 0.000 0.571 165 P HA -0.132 nan 4.420 nan 0.000 0.219 165 P C 0.682 177.984 177.300 0.005 0.000 1.146 165 P CA 1.047 64.103 63.100 -0.073 0.000 0.808 165 P CB 0.536 32.155 31.700 -0.135 0.000 0.779 166 N N -0.411 118.447 118.700 0.264 0.000 2.424 166 N HA 0.054 4.794 4.740 0.000 0.000 0.178 166 N C 0.801 176.271 175.510 -0.066 0.000 1.060 166 N CA 0.299 53.385 53.050 0.060 0.000 0.901 166 N CB 0.027 38.568 38.487 0.090 0.000 0.979 166 N HN 0.275 nan 8.380 nan 0.000 0.451 167 I N 2.059 122.624 120.570 -0.009 0.000 2.308 167 I HA 0.034 4.204 4.170 0.000 0.000 0.293 167 I C 1.242 177.294 176.117 -0.108 0.000 1.078 167 I CA -0.304 60.940 61.300 -0.094 0.000 1.292 167 I CB 1.022 38.966 38.000 -0.094 0.000 1.423 167 I HN -0.149 nan 8.210 nan 0.000 0.493 168 V N 2.524 122.356 119.914 -0.137 0.000 3.556 168 V HA 0.669 4.789 4.120 0.000 0.000 0.287 168 V C 0.603 176.687 176.094 -0.017 0.000 1.422 168 V CA 0.442 62.669 62.300 -0.121 0.000 1.038 168 V CB 0.135 31.793 31.823 -0.274 0.000 0.850 168 V HN 0.797 nan 8.190 nan 0.000 0.437 169 G N -0.617 108.152 108.800 -0.051 0.000 2.428 169 G HA2 0.541 4.502 3.960 0.000 0.000 0.304 169 G HA3 0.541 4.502 3.960 0.000 0.000 0.304 169 G C -1.949 172.830 174.900 -0.201 0.000 1.303 169 G CA 0.040 45.099 45.100 -0.069 0.000 0.825 169 G HN 0.445 nan 8.290 nan 0.000 0.484 170 V N 0.632 120.323 119.914 -0.372 0.000 2.623 170 V HA 0.517 4.637 4.120 0.000 0.000 0.304 170 V C -0.166 175.684 176.094 -0.407 0.000 1.054 170 V CA -0.918 61.068 62.300 -0.524 0.000 0.882 170 V CB 1.794 32.979 31.823 -1.063 0.000 1.002 170 V HN 0.795 nan 8.190 nan 0.000 0.424 171 K N 3.048 123.316 120.400 -0.219 0.000 2.285 171 K HA 0.332 4.652 4.320 0.000 0.000 0.286 171 K C -0.746 175.812 176.600 -0.070 0.000 1.072 171 K CA -0.314 55.867 56.287 -0.175 0.000 0.913 171 K CB 0.703 33.002 32.500 -0.334 0.000 1.067 171 K HN 0.826 nan 8.250 nan 0.000 0.479 172 D N 3.095 123.398 120.400 -0.163 0.000 2.198 172 D HA 0.306 4.946 4.640 0.000 0.000 0.245 172 D C -0.194 176.220 176.300 0.191 0.000 1.079 172 D CA -0.353 53.644 54.000 -0.005 0.000 0.854 172 D CB 1.495 42.237 40.800 -0.097 0.000 1.148 172 D HN 0.520 nan 8.370 nan 0.000 0.456 173 A N 4.015 127.001 122.820 0.276 0.000 2.571 173 A HA 0.131 4.451 4.320 0.000 0.000 0.274 173 A C 1.469 179.192 177.584 0.232 0.000 1.196 173 A CA -0.370 51.828 52.037 0.269 0.000 0.957 173 A CB -0.056 19.095 19.000 0.253 0.000 1.150 173 A HN 0.555 nan 8.150 nan 0.000 0.539 174 K N -0.137 120.418 120.400 0.257 0.000 2.361 174 K HA 0.316 4.636 4.320 0.000 0.000 0.196 174 K C 0.965 177.704 176.600 0.232 0.000 1.039 174 K CA 0.997 57.411 56.287 0.211 0.000 1.001 174 K CB -0.154 32.462 32.500 0.195 0.000 0.795 174 K HN 0.904 nan 8.250 nan 0.000 0.495 175 A N 1.532 124.559 122.820 0.346 0.000 2.887 175 A HA -0.178 4.142 4.320 0.000 0.000 0.257 175 A C -0.016 177.641 177.584 0.122 0.000 1.372 175 A CA 1.119 53.292 52.037 0.227 0.000 0.879 175 A CB -2.226 16.846 19.000 0.119 0.000 1.082 175 A HN 0.562 nan 8.150 nan 0.000 0.703 176 D N 0.742 121.276 120.400 0.224 0.000 2.558 176 D HA 0.381 5.021 4.640 0.000 0.000 0.221 176 D C 1.338 177.694 176.300 0.093 0.000 1.143 176 D CA -0.342 53.745 54.000 0.145 0.000 1.010 176 D CB -0.092 40.812 40.800 0.173 0.000 1.068 176 D HN 0.350 nan 8.370 nan 0.000 0.511 177 L N 1.632 122.751 121.223 -0.174 0.000 2.083 177 L HA -0.170 4.170 4.340 0.000 0.000 0.209 177 L C 1.966 178.742 176.870 -0.156 0.000 1.083 177 L CA 1.187 55.730 54.840 -0.494 0.000 0.752 177 L CB -0.975 40.691 42.059 -0.655 0.000 0.899 177 L HN 0.519 nan 8.230 nan 0.000 0.433 178 H N -0.466 118.528 119.070 -0.126 0.000 2.321 178 H HA -0.144 4.412 4.556 0.000 0.000 0.300 178 H C 2.587 177.903 175.328 -0.020 0.000 1.087 178 H CA 1.997 58.005 56.048 -0.066 0.000 1.319 178 H CB 0.209 29.943 29.762 -0.046 0.000 1.379 178 H HN 0.141 nan 8.280 nan 0.000 0.501 179 S N -0.904 114.787 115.700 -0.015 0.000 2.355 179 S HA -0.072 4.398 4.470 0.000 0.000 0.222 179 S C 2.482 177.067 174.600 -0.026 0.000 1.031 179 S CA 1.152 59.329 58.200 -0.038 0.000 0.993 179 S CB -1.001 62.253 63.200 0.090 0.000 0.859 179 S HN 0.691 nan 8.310 nan 0.000 0.453 180 G N 0.950 109.793 108.800 0.070 0.000 2.440 180 G HA2 -0.105 3.855 3.960 0.000 0.000 0.218 180 G HA3 -0.105 3.855 3.960 0.000 0.000 0.218 180 G C 1.683 176.403 174.900 -0.300 0.000 1.154 180 G CA 1.077 46.097 45.100 -0.132 0.000 0.767 180 G HN 0.700 nan 8.290 nan 0.000 0.552 181 A N 0.435 123.172 122.820 -0.139 0.000 1.883 181 A HA -0.163 4.158 4.320 0.000 0.000 0.217 181 A C 2.346 179.839 177.584 -0.151 0.000 1.186 181 A CA 2.105 54.060 52.037 -0.137 0.000 0.624 181 A CB -0.487 18.447 19.000 -0.111 0.000 0.822 181 A HN 0.470 nan 8.150 nan 0.000 0.444 182 Q N -0.742 118.949 119.800 -0.183 0.000 2.119 182 Q HA -0.033 4.308 4.340 0.000 0.000 0.201 182 Q C 2.043 177.996 176.000 -0.079 0.000 0.972 182 Q CA 1.305 57.022 55.803 -0.143 0.000 0.847 182 Q CB -0.269 28.355 28.738 -0.189 0.000 0.903 182 Q HN 0.751 nan 8.270 nan 0.000 0.433 183 I N 0.290 120.821 120.570 -0.065 0.000 2.179 183 I HA -0.318 3.852 4.170 0.000 0.000 0.242 183 I C 2.372 178.496 176.117 0.011 0.000 1.088 183 I CA 1.181 62.487 61.300 0.009 0.000 1.357 183 I CB -0.226 37.839 38.000 0.110 0.000 1.051 183 I HN 0.312 nan 8.210 nan 0.000 0.409 184 M N 0.179 119.738 119.600 -0.068 0.000 2.108 184 M HA -0.222 4.258 4.480 0.000 0.000 0.261 184 M C 2.535 178.829 176.300 -0.011 0.000 1.066 184 M CA 2.098 57.378 55.300 -0.033 0.000 1.107 184 M CB -0.498 32.032 32.600 -0.116 0.000 1.356 184 M HN 0.336 nan 8.290 nan 0.000 0.406 185 A N -0.152 122.649 122.820 -0.032 0.000 1.969 185 A HA -0.161 4.159 4.320 0.000 0.000 0.218 185 A C 1.654 179.234 177.584 -0.005 0.000 1.169 185 A CA 1.817 53.843 52.037 -0.018 0.000 0.635 185 A CB -0.466 18.517 19.000 -0.029 0.000 0.810 185 A HN 0.393 nan 8.150 nan 0.000 0.445 186 D N -1.437 118.961 120.400 -0.004 0.000 2.271 186 D HA -0.021 4.619 4.640 0.000 0.000 0.206 186 D C 1.977 178.287 176.300 0.016 0.000 0.967 186 D CA 1.834 55.838 54.000 0.005 0.000 0.867 186 D CB 0.062 40.864 40.800 0.004 0.000 0.960 186 D HN 0.609 nan 8.370 nan 0.000 0.509 187 T N -4.343 110.228 114.554 0.028 0.000 2.959 187 T HA 0.335 4.685 4.350 0.000 0.000 0.254 187 T C 1.697 176.421 174.700 0.040 0.000 1.003 187 T CA 0.740 62.861 62.100 0.035 0.000 0.950 187 T CB 0.901 69.798 68.868 0.048 0.000 1.090 187 T HN 0.100 nan 8.240 nan 0.000 0.503 188 G N 1.878 110.705 108.800 0.044 0.000 2.168 188 G HA2 -0.241 3.719 3.960 0.000 0.000 0.263 188 G HA3 -0.241 3.719 3.960 0.000 0.000 0.263 188 G C 0.075 175.019 174.900 0.074 0.000 0.977 188 G CA 0.331 45.462 45.100 0.052 0.000 0.659 188 G HN 0.671 nan 8.290 nan 0.000 0.533 189 L N 0.743 122.022 121.223 0.093 0.000 2.525 189 L HA 0.357 4.698 4.340 0.000 0.000 0.278 189 L C 1.308 178.278 176.870 0.166 0.000 1.218 189 L CA 0.357 55.266 54.840 0.116 0.000 0.878 189 L CB 0.509 42.654 42.059 0.143 0.000 1.127 189 L HN 0.420 nan 8.230 nan 0.000 0.492 190 A N 4.318 127.209 122.820 0.117 0.000 2.354 190 A HA 0.479 4.799 4.320 0.000 0.000 0.269 190 A C -1.051 176.582 177.584 0.083 0.000 1.109 190 A CA -0.192 51.892 52.037 0.079 0.000 0.800 190 A CB 0.266 19.293 19.000 0.046 0.000 1.045 190 A HN 0.513 nan 8.150 nan 0.000 0.489 191 Y N 0.070 120.217 120.300 -0.255 0.000 2.409 191 Y HA 0.525 5.075 4.550 0.000 0.000 0.339 191 Y C -0.785 174.800 175.900 -0.525 0.000 1.033 191 Y CA -0.451 57.439 58.100 -0.349 0.000 1.094 191 Y CB 1.681 39.846 38.460 -0.492 0.000 1.210 191 Y HN 0.604 nan 8.280 nan 0.000 0.456 192 Y N 0.484 120.641 120.300 -0.238 0.000 2.364 192 Y HA 0.294 4.844 4.550 0.000 0.000 0.340 192 Y C 0.342 176.072 175.900 -0.283 0.000 0.975 192 Y CA -0.893 57.099 58.100 -0.180 0.000 1.089 192 Y CB 2.007 40.373 38.460 -0.156 0.000 1.192 192 Y HN 0.490 nan 8.280 nan 0.000 0.454 193 S N 1.992 117.689 115.700 -0.006 0.000 2.509 193 S HA 0.131 4.601 4.470 0.000 0.000 0.287 193 S C 1.012 175.644 174.600 0.053 0.000 1.248 193 S CA 0.239 58.430 58.200 -0.015 0.000 1.089 193 S CB -0.196 63.156 63.200 0.254 0.000 0.900 193 S HN 0.993 nan 8.310 nan 0.000 0.496 194 G N 3.162 111.973 108.800 0.019 0.000 3.434 194 G HA2 0.214 4.174 3.960 0.000 0.000 0.258 194 G HA3 0.214 4.174 3.960 0.000 0.000 0.258 194 G C -0.299 174.674 174.900 0.122 0.000 1.128 194 G CA -0.258 44.868 45.100 0.043 0.000 0.792 194 G HN 0.699 nan 8.290 nan 0.000 0.539 195 D N -0.436 120.040 120.400 0.127 0.000 2.764 195 D HA 0.127 4.767 4.640 0.000 0.000 0.227 195 D C 0.216 176.549 176.300 0.055 0.000 1.347 195 D CA -0.565 53.504 54.000 0.115 0.000 0.953 195 D CB 1.312 42.211 40.800 0.165 0.000 1.476 195 D HN -0.141 nan 8.370 nan 0.000 0.585 196 D N 2.487 122.885 120.400 -0.004 0.000 2.182 196 D HA -0.158 4.482 4.640 0.000 0.000 0.201 196 D C 1.743 177.994 176.300 -0.083 0.000 0.986 196 D CA 1.218 55.162 54.000 -0.093 0.000 0.847 196 D CB 0.260 41.018 40.800 -0.070 0.000 0.942 196 D HN 0.579 nan 8.370 nan 0.000 0.467 197 A N 0.605 123.415 122.820 -0.017 0.000 1.978 197 A HA -0.136 4.184 4.320 0.000 0.000 0.220 197 A C 2.135 179.708 177.584 -0.019 0.000 1.170 197 A CA 0.972 53.001 52.037 -0.013 0.000 0.636 197 A CB -0.457 18.550 19.000 0.011 0.000 0.810 197 A HN 0.258 nan 8.150 nan 0.000 0.448 198 L N -0.357 120.879 121.223 0.022 0.000 2.700 198 L HA 0.086 4.426 4.340 0.000 0.000 0.234 198 L C 1.369 178.293 176.870 0.091 0.000 1.156 198 L CA -0.377 54.491 54.840 0.046 0.000 0.946 198 L CB -0.295 41.838 42.059 0.123 0.000 1.216 198 L HN 0.239 nan 8.230 nan 0.000 0.493 199 N N 0.987 119.639 118.700 -0.080 0.000 2.021 199 N HA -0.232 4.508 4.740 0.000 0.000 0.198 199 N C 1.726 177.227 175.510 -0.015 0.000 1.041 199 N CA 1.495 54.364 53.050 -0.301 0.000 0.862 199 N CB -0.216 37.668 38.487 -1.005 0.000 1.048 199 N HN 0.208 nan 8.380 nan 0.000 0.427 200 L N 1.571 122.759 121.223 -0.058 0.000 2.027 200 L HA 0.030 4.370 4.340 0.000 0.000 0.206 200 L C -1.006 175.831 176.870 -0.055 0.000 1.074 200 L CA 1.732 56.555 54.840 -0.028 0.000 0.745 200 L CB -1.680 40.388 42.059 0.015 0.000 0.898 200 L HN 0.066 nan 8.230 nan 0.000 0.433 201 P HA -0.199 nan 4.420 nan 0.000 0.216 201 P C 1.283 178.493 177.300 -0.149 0.000 1.153 201 P CA 1.840 64.863 63.100 -0.128 0.000 0.858 201 P CB -0.278 31.292 31.700 -0.216 0.000 0.789 202 W N -0.544 120.737 121.300 -0.032 0.000 2.355 202 W HA -0.104 4.556 4.660 0.000 0.000 0.309 202 W C 2.321 178.788 176.519 -0.087 0.000 1.206 202 W CA 0.450 57.786 57.345 -0.015 0.000 1.284 202 W CB -0.838 28.659 29.460 0.061 0.000 1.145 202 W HN -0.153 nan 8.180 nan 0.000 0.502 203 L N -0.150 121.101 121.223 0.046 0.000 2.043 203 L HA -0.287 4.053 4.340 0.000 0.000 0.212 203 L C 2.623 179.294 176.870 -0.331 0.000 1.075 203 L CA 1.430 56.040 54.840 -0.384 0.000 0.752 203 L CB -1.383 40.002 42.059 -1.122 0.000 0.891 203 L HN 0.029 nan 8.230 nan 0.000 0.432 204 A N -0.467 122.253 122.820 -0.167 0.000 1.940 204 A HA -0.204 4.116 4.320 0.000 0.000 0.219 204 A C 2.150 179.815 177.584 0.136 0.000 1.176 204 A CA 1.565 53.722 52.037 0.200 0.000 0.631 204 A CB -0.335 18.762 19.000 0.163 0.000 0.814 204 A HN 0.335 nan 8.150 nan 0.000 0.446 205 M N -1.463 118.178 119.600 0.068 0.000 2.659 205 M HA 0.129 4.609 4.480 0.000 0.000 0.243 205 M C 1.436 177.800 176.300 0.107 0.000 1.111 205 M CA 0.984 56.326 55.300 0.070 0.000 1.070 205 M CB -0.876 31.730 32.600 0.009 0.000 1.525 205 M HN 0.827 nan 8.290 nan 0.000 0.517 206 G N 0.286 109.154 108.800 0.113 0.000 2.148 206 G HA2 -0.106 3.855 3.960 0.000 0.000 0.203 206 G HA3 -0.106 3.855 3.960 0.000 0.000 0.203 206 G C 0.349 175.273 174.900 0.040 0.000 0.993 206 G CA 0.027 45.172 45.100 0.076 0.000 0.661 206 G HN 0.768 nan 8.290 nan 0.000 0.518 207 A N -0.096 122.776 122.820 0.087 0.000 2.555 207 A HA 0.539 4.859 4.320 0.000 0.000 0.233 207 A C 1.631 179.115 177.584 -0.167 0.000 1.060 207 A CA 1.710 53.736 52.037 -0.018 0.000 0.759 207 A CB 0.204 19.252 19.000 0.079 0.000 0.995 207 A HN 0.779 nan 8.150 nan 0.000 0.506 208 T N 0.883 115.215 114.554 -0.369 0.000 2.942 208 T HA 0.372 4.722 4.350 0.000 0.000 0.265 208 T C 1.077 175.501 174.700 -0.460 0.000 1.062 208 T CA 1.550 63.380 62.100 -0.449 0.000 1.139 208 T CB -0.161 68.299 68.868 -0.680 0.000 0.883 208 T HN 1.485 nan 8.240 nan 0.000 0.468 209 G N -0.307 108.182 108.800 -0.519 0.000 2.392 209 G HA2 0.484 4.444 3.960 0.000 0.000 0.260 209 G HA3 0.484 4.444 3.960 0.000 0.000 0.260 209 G C -1.935 172.937 174.900 -0.046 0.000 1.226 209 G CA -1.014 43.828 45.100 -0.431 0.000 0.913 209 G HN 0.244 nan 8.290 nan 0.000 0.483 210 F N 0.077 120.121 119.950 0.157 0.000 2.520 210 F HA 0.653 5.180 4.527 0.000 0.000 0.322 210 F C 0.020 175.880 175.800 0.100 0.000 1.103 210 F CA -0.966 57.104 58.000 0.117 0.000 0.926 210 F CB 2.588 41.617 39.000 0.048 0.000 1.154 210 F HN 0.077 nan 8.300 nan 0.000 0.453 211 I N 2.544 123.243 120.570 0.216 0.000 2.388 211 I HA 0.209 4.379 4.170 0.000 0.000 0.281 211 I C -0.247 175.874 176.117 0.007 0.000 1.046 211 I CA -0.126 61.174 61.300 0.001 0.000 1.187 211 I CB 1.215 39.105 38.000 -0.183 0.000 1.351 211 I HN 0.487 nan 8.210 nan 0.000 0.472 212 S N 4.221 119.934 115.700 0.023 0.000 2.532 212 S HA 0.505 4.975 4.470 0.000 0.000 0.301 212 S C 0.646 175.249 174.600 0.004 0.000 1.083 212 S CA -0.604 57.611 58.200 0.025 0.000 1.025 212 S CB 2.028 65.268 63.200 0.067 0.000 1.056 212 S HN 0.314 nan 8.310 nan 0.000 0.494 213 V N 4.960 124.904 119.914 0.049 0.000 2.575 213 V HA 0.029 4.149 4.120 0.000 0.000 0.242 213 V C 2.028 178.237 176.094 0.193 0.000 1.045 213 V CA 1.407 63.795 62.300 0.146 0.000 1.065 213 V CB -0.549 31.348 31.823 0.124 0.000 0.717 213 V HN 0.921 nan 8.190 nan 0.000 0.467 214 I N -0.375 120.250 120.570 0.092 0.000 3.111 214 I HA 0.077 4.247 4.170 0.000 0.000 0.272 214 I C 2.199 178.362 176.117 0.078 0.000 1.268 214 I CA 1.212 62.563 61.300 0.086 0.000 1.467 214 I CB -0.552 37.471 38.000 0.038 0.000 1.087 214 I HN 0.126 nan 8.210 nan 0.000 0.467 215 A N 1.328 124.171 122.820 0.038 0.000 2.076 215 A HA -0.236 4.085 4.320 0.000 0.000 0.220 215 A C 1.879 179.455 177.584 -0.014 0.000 1.160 215 A CA 1.800 53.838 52.037 0.001 0.000 0.653 215 A CB -1.287 17.696 19.000 -0.028 0.000 0.801 215 A HN 0.641 nan 8.150 nan 0.000 0.455 216 H N -0.624 118.467 119.070 0.034 0.000 2.426 216 H HA -0.089 4.467 4.556 0.000 0.000 0.298 216 H C 1.651 177.024 175.328 0.075 0.000 1.107 216 H CA 2.056 58.134 56.048 0.049 0.000 1.298 216 H CB -0.054 29.726 29.762 0.030 0.000 1.377 216 H HN 0.466 nan 8.280 nan 0.000 0.519 217 L N -2.200 119.128 121.223 0.174 0.000 2.577 217 L HA 0.333 4.673 4.340 0.000 0.000 0.225 217 L C 1.315 178.242 176.870 0.096 0.000 1.053 217 L CA 0.528 55.446 54.840 0.129 0.000 0.866 217 L CB 0.542 42.658 42.059 0.095 0.000 1.132 217 L HN 0.115 nan 8.230 nan 0.000 0.486 218 A N -0.431 122.433 122.820 0.073 0.000 2.610 218 A HA 0.627 4.947 4.320 0.000 0.000 0.290 218 A C 1.528 179.138 177.584 0.043 0.000 1.001 218 A CA 0.411 52.480 52.037 0.054 0.000 1.004 218 A CB 0.034 19.063 19.000 0.048 0.000 1.220 218 A HN 0.135 nan 8.150 nan 0.000 0.507 219 A N 0.109 122.944 122.820 0.024 0.000 1.917 219 A HA 0.025 4.345 4.320 0.000 0.000 0.219 219 A C 2.239 179.832 177.584 0.015 0.000 1.182 219 A CA 2.336 54.378 52.037 0.008 0.000 0.633 219 A CB -0.977 17.993 19.000 -0.049 0.000 0.819 219 A HN 1.035 nan 8.150 nan 0.000 0.448 220 G N -1.234 107.568 108.800 0.003 0.000 2.418 220 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 220 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 220 G C 1.625 176.544 174.900 0.032 0.000 1.158 220 G CA 1.016 46.120 45.100 0.007 0.000 0.771 220 G HN 0.648 nan 8.290 nan 0.000 0.545 221 Q N -0.414 119.413 119.800 0.044 0.000 2.123 221 Q HA 0.139 4.479 4.340 0.000 0.000 0.199 221 Q C 2.676 178.731 176.000 0.091 0.000 0.966 221 Q CA 0.510 56.348 55.803 0.058 0.000 0.845 221 Q CB -0.184 28.585 28.738 0.052 0.000 0.907 221 Q HN 0.425 nan 8.270 nan 0.000 0.439 222 L N 0.356 121.647 121.223 0.112 0.000 2.083 222 L HA -0.209 4.131 4.340 0.000 0.000 0.209 222 L C 2.561 179.540 176.870 0.182 0.000 1.083 222 L CA 1.057 56.023 54.840 0.210 0.000 0.752 222 L CB -0.386 41.824 42.059 0.253 0.000 0.899 222 L HN 0.166 nan 8.230 nan 0.000 0.433 223 R N 0.983 121.537 120.500 0.090 0.000 2.081 223 R HA -0.184 4.156 4.340 0.000 0.000 0.235 223 R C 1.979 178.306 176.300 0.046 0.000 1.131 223 R CA 1.686 57.809 56.100 0.039 0.000 0.960 223 R CB -0.347 29.959 30.300 0.010 0.000 0.856 223 R HN 0.375 nan 8.270 nan 0.000 0.436 224 E N 0.079 120.314 120.200 0.059 0.000 2.106 224 E HA -0.161 4.189 4.350 0.000 0.000 0.192 224 E C 1.989 178.641 176.600 0.087 0.000 0.984 224 E CA 1.232 57.667 56.400 0.058 0.000 0.806 224 E CB -0.204 29.527 29.700 0.052 0.000 0.750 224 E HN 0.315 nan 8.360 nan 0.000 0.458 225 L N 0.727 122.025 121.223 0.125 0.000 1.976 225 L HA -0.220 4.120 4.340 0.000 0.000 0.209 225 L C 2.256 179.236 176.870 0.185 0.000 1.071 225 L CA 1.200 56.147 54.840 0.179 0.000 0.746 225 L CB -0.151 42.057 42.059 0.248 0.000 0.890 225 L HN 0.182 nan 8.230 nan 0.000 0.432 226 L N -0.829 120.461 121.223 0.111 0.000 2.043 226 L HA -0.289 4.051 4.340 0.000 0.000 0.212 226 L C 2.587 179.496 176.870 0.065 0.000 1.075 226 L CA 1.642 56.479 54.840 -0.006 0.000 0.752 226 L CB -0.530 41.420 42.059 -0.183 0.000 0.891 226 L HN 0.279 nan 8.230 nan 0.000 0.432 227 S N -0.500 115.233 115.700 0.054 0.000 2.357 227 S HA -0.098 4.372 4.470 0.000 0.000 0.221 227 S C 2.204 176.844 174.600 0.067 0.000 1.031 227 S CA 0.991 59.218 58.200 0.045 0.000 0.982 227 S CB -0.335 62.881 63.200 0.026 0.000 0.853 227 S HN 0.492 nan 8.310 nan 0.000 0.458 228 A N 1.220 124.091 122.820 0.085 0.000 1.883 228 A HA -0.135 4.185 4.320 0.000 0.000 0.217 228 A C 1.922 179.557 177.584 0.085 0.000 1.186 228 A CA 1.648 53.730 52.037 0.075 0.000 0.624 228 A CB -1.032 18.020 19.000 0.087 0.000 0.822 228 A HN 0.464 nan 8.150 nan 0.000 0.444 229 F N 0.901 120.867 119.950 0.027 0.000 2.095 229 F HA -0.081 4.446 4.527 0.000 0.000 0.298 229 F C 2.421 178.226 175.800 0.007 0.000 1.104 229 F CA 1.790 59.807 58.000 0.027 0.000 1.232 229 F CB -0.627 38.402 39.000 0.049 0.000 0.987 229 F HN 0.231 nan 8.300 nan 0.000 0.475 230 G N -1.366 107.558 108.800 0.208 0.000 2.448 230 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 230 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 230 G C 1.483 176.384 174.900 0.002 0.000 1.127 230 G CA 0.981 46.146 45.100 0.109 0.000 0.766 230 G HN 0.486 nan 8.290 nan 0.000 0.552 231 S N -0.922 114.766 115.700 -0.020 0.000 2.577 231 S HA 0.411 4.881 4.470 0.000 0.000 0.219 231 S C 1.637 176.188 174.600 -0.082 0.000 0.962 231 S CA 0.807 58.983 58.200 -0.039 0.000 0.921 231 S CB 0.164 63.352 63.200 -0.020 0.000 0.789 231 S HN 1.460 nan 8.310 nan 0.000 0.497 232 G N 1.479 110.185 108.800 -0.157 0.000 2.136 232 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 232 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 232 G C -0.188 174.607 174.900 -0.175 0.000 0.989 232 G CA 0.112 45.086 45.100 -0.210 0.000 0.682 232 G HN 0.591 nan 8.290 nan 0.000 0.522 233 D N 1.094 121.416 120.400 -0.130 0.000 2.638 233 D HA 0.359 4.999 4.640 0.000 0.000 0.245 233 D C 2.060 178.320 176.300 -0.067 0.000 1.176 233 D CA -0.841 53.114 54.000 -0.075 0.000 0.996 233 D CB -0.407 40.376 40.800 -0.028 0.000 1.012 233 D HN 0.152 nan 8.370 nan 0.000 0.515 234 I N 1.068 121.562 120.570 -0.127 0.000 2.194 234 I HA -0.267 3.903 4.170 0.000 0.000 0.246 234 I C 2.305 178.441 176.117 0.030 0.000 1.093 234 I CA 0.880 62.145 61.300 -0.058 0.000 1.355 234 I CB -1.574 36.370 38.000 -0.094 0.000 1.046 234 I HN 0.281 nan 8.210 nan 0.000 0.413 235 A N 0.896 123.719 122.820 0.006 0.000 1.917 235 A HA -0.224 4.096 4.320 0.000 0.000 0.219 235 A C 2.471 180.077 177.584 0.036 0.000 1.182 235 A CA 2.710 54.760 52.037 0.021 0.000 0.633 235 A CB -1.150 17.854 19.000 0.007 0.000 0.819 235 A HN 0.459 nan 8.150 nan 0.000 0.448 236 T N -0.166 114.410 114.554 0.035 0.000 2.857 236 T HA 0.127 4.477 4.350 0.000 0.000 0.266 236 T C 2.228 176.974 174.700 0.078 0.000 1.048 236 T CA 1.230 63.358 62.100 0.047 0.000 1.139 236 T CB -0.369 68.521 68.868 0.037 0.000 0.874 236 T HN 0.600 nan 8.240 nan 0.000 0.455 237 A N 1.794 124.682 122.820 0.113 0.000 1.877 237 A HA -0.126 4.194 4.320 0.000 0.000 0.216 237 A C 2.279 179.949 177.584 0.142 0.000 1.186 237 A CA 1.871 54.014 52.037 0.176 0.000 0.620 237 A CB -0.586 18.610 19.000 0.328 0.000 0.822 237 A HN 0.379 nan 8.150 nan 0.000 0.443 238 R N -0.155 120.418 120.500 0.122 0.000 2.091 238 R HA -0.154 4.186 4.340 0.000 0.000 0.238 238 R C 2.151 178.488 176.300 0.061 0.000 1.136 238 R CA 2.040 58.192 56.100 0.087 0.000 0.959 238 R CB -0.228 30.115 30.300 0.072 0.000 0.856 238 R HN 0.553 nan 8.270 nan 0.000 0.437 239 K N -0.165 120.268 120.400 0.055 0.000 2.057 239 K HA -0.112 4.208 4.320 0.000 0.000 0.207 239 K C 2.008 178.635 176.600 0.044 0.000 1.049 239 K CA 1.604 57.917 56.287 0.042 0.000 0.931 239 K CB -0.107 32.414 32.500 0.036 0.000 0.714 239 K HN 0.221 nan 8.250 nan 0.000 0.440 240 I N 1.090 121.695 120.570 0.058 0.000 2.315 240 I HA -0.256 3.914 4.170 0.000 0.000 0.248 240 I C 2.174 178.321 176.117 0.050 0.000 1.117 240 I CA 0.966 62.301 61.300 0.058 0.000 1.404 240 I CB -0.286 37.760 38.000 0.077 0.000 1.071 240 I HN 0.202 nan 8.210 nan 0.000 0.419 241 N N 1.247 119.979 118.700 0.053 0.000 2.120 241 N HA -0.180 4.560 4.740 0.000 0.000 0.188 241 N C 1.806 177.326 175.510 0.017 0.000 1.024 241 N CA 1.328 54.396 53.050 0.029 0.000 0.852 241 N CB 0.030 38.536 38.487 0.032 0.000 1.003 241 N HN 0.084 nan 8.380 nan 0.000 0.424 242 I N 0.985 121.569 120.570 0.023 0.000 2.208 242 I HA -0.194 3.976 4.170 0.000 0.000 0.245 242 I C 2.277 178.404 176.117 0.017 0.000 1.097 242 I CA 1.220 62.530 61.300 0.017 0.000 1.363 242 I CB -1.786 36.225 38.000 0.019 0.000 1.051 242 I HN 0.218 nan 8.210 nan 0.000 0.413 243 A N 0.684 123.518 122.820 0.022 0.000 1.933 243 A HA -0.148 4.172 4.320 0.000 0.000 0.218 243 A C 2.199 179.795 177.584 0.019 0.000 1.175 243 A CA 2.145 54.195 52.037 0.022 0.000 0.628 243 A CB -0.875 18.141 19.000 0.027 0.000 0.814 243 A HN 0.384 nan 8.150 nan 0.000 0.444 244 V N -3.620 116.305 119.914 0.018 0.000 3.649 244 V HA 0.425 4.545 4.120 0.000 0.000 0.275 244 V C 2.132 178.229 176.094 0.006 0.000 1.281 244 V CA 0.776 63.085 62.300 0.014 0.000 1.143 244 V CB -0.946 30.886 31.823 0.014 0.000 0.892 244 V HN 0.474 nan 8.190 nan 0.000 0.441 245 A N 1.502 124.325 122.820 0.004 0.000 1.917 245 A HA -0.083 4.238 4.320 0.000 0.000 0.219 245 A C 0.620 178.206 177.584 0.004 0.000 1.182 245 A CA 2.366 54.403 52.037 0.000 0.000 0.633 245 A CB -1.889 17.111 19.000 0.002 0.000 0.819 245 A HN 0.622 nan 8.150 nan 0.000 0.448 246 P HA -0.129 nan 4.420 nan 0.000 0.219 246 P C 1.342 178.648 177.300 0.009 0.000 1.146 246 P CA 0.814 63.919 63.100 0.008 0.000 0.808 246 P CB -0.148 31.558 31.700 0.010 0.000 0.779 247 L N -1.349 119.881 121.223 0.011 0.000 2.093 247 L HA -0.178 4.162 4.340 0.000 0.000 0.208 247 L C 2.737 179.614 176.870 0.012 0.000 1.085 247 L CA 1.322 56.171 54.840 0.015 0.000 0.755 247 L CB -1.268 40.804 42.059 0.021 0.000 0.904 247 L HN 0.143 nan 8.230 nan 0.000 0.435 248 C N 0.784 120.087 119.300 0.006 0.000 2.446 248 C HA -0.109 4.351 4.460 0.000 0.000 0.277 248 C C 2.715 177.709 174.990 0.007 0.000 1.275 248 C CA 0.957 59.977 59.018 0.004 0.000 1.727 248 C CB -0.955 26.781 27.740 -0.007 0.000 2.010 248 C HN 0.558 nan 8.230 nan 0.000 0.486 249 N N 1.673 120.377 118.700 0.006 0.000 2.084 249 N HA -0.079 4.661 4.740 0.000 0.000 0.190 249 N C 2.006 177.521 175.510 0.007 0.000 1.030 249 N CA 1.906 54.960 53.050 0.006 0.000 0.849 249 N CB -0.861 37.630 38.487 0.006 0.000 1.012 249 N HN 0.663 nan 8.380 nan 0.000 0.423 250 A N 1.356 124.180 122.820 0.007 0.000 1.940 250 A HA -0.118 4.202 4.320 0.000 0.000 0.219 250 A C 2.270 179.858 177.584 0.007 0.000 1.176 250 A CA 1.355 53.395 52.037 0.006 0.000 0.631 250 A CB -0.596 18.408 19.000 0.007 0.000 0.814 250 A HN 0.263 nan 8.150 nan 0.000 0.446 251 M N -0.278 119.327 119.600 0.010 0.000 2.108 251 M HA -0.171 4.309 4.480 0.000 0.000 0.261 251 M C 2.207 178.514 176.300 0.012 0.000 1.066 251 M CA 1.972 57.279 55.300 0.012 0.000 1.107 251 M CB -0.167 32.444 32.600 0.019 0.000 1.356 251 M HN 0.435 nan 8.290 nan 0.000 0.406 252 S N 0.183 115.890 115.700 0.012 0.000 2.383 252 S HA -0.128 4.342 4.470 0.000 0.000 0.229 252 S C 1.689 176.294 174.600 0.008 0.000 1.030 252 S CA 1.166 59.373 58.200 0.012 0.000 1.002 252 S CB -0.329 62.877 63.200 0.011 0.000 0.829 252 S HN 0.535 nan 8.310 nan 0.000 0.467 253 R N 0.356 120.860 120.500 0.006 0.000 2.090 253 R HA 0.129 4.469 4.340 0.000 0.000 0.228 253 R C 1.753 178.055 176.300 0.002 0.000 1.110 253 R CA 0.948 57.051 56.100 0.004 0.000 0.973 253 R CB -0.211 30.091 30.300 0.003 0.000 0.869 253 R HN 0.369 nan 8.270 nan 0.000 0.440 254 L N -1.023 120.201 121.223 0.001 0.000 2.642 254 L HA 0.294 4.634 4.340 0.000 0.000 0.233 254 L C 0.732 177.600 176.870 -0.003 0.000 1.077 254 L CA 0.098 54.937 54.840 -0.002 0.000 0.879 254 L CB 0.277 42.333 42.059 -0.006 0.000 1.151 254 L HN 0.302 nan 8.230 nan 0.000 0.495 255 G N 0.014 108.815 108.800 0.002 0.000 2.785 255 G HA2 -0.193 3.767 3.960 0.000 0.000 0.685 255 G HA3 -0.193 3.767 3.960 0.000 0.000 0.685 255 G C 0.714 175.614 174.900 -0.001 0.000 1.480 255 G CA -0.324 44.778 45.100 0.003 0.000 0.915 255 G HN 0.276 nan 8.290 nan 0.000 0.576 256 G N -0.799 108.005 108.800 0.007 0.000 2.422 256 G HA2 0.086 4.046 3.960 0.000 0.000 0.218 256 G HA3 0.086 4.046 3.960 0.000 0.000 0.218 256 G C 1.894 176.771 174.900 -0.037 0.000 1.146 256 G CA 2.223 47.326 45.100 0.004 0.000 0.769 256 G HN 1.296 nan 8.290 nan 0.000 0.547 257 V N 0.786 120.681 119.914 -0.032 0.000 2.244 257 V HA -0.159 3.961 4.120 0.000 0.000 0.244 257 V C 3.145 179.200 176.094 -0.065 0.000 1.042 257 V CA 2.367 64.634 62.300 -0.054 0.000 1.006 257 V CB -0.962 30.848 31.823 -0.021 0.000 0.641 257 V HN 0.366 nan 8.190 nan 0.000 0.446 258 T N 0.562 115.094 114.554 -0.037 0.000 2.684 258 T HA -0.224 4.126 4.350 0.000 0.000 0.267 258 T C 1.900 176.573 174.700 -0.046 0.000 1.036 258 T CA 2.099 64.179 62.100 -0.033 0.000 1.148 258 T CB -0.371 68.486 68.868 -0.017 0.000 0.863 258 T HN 0.375 nan 8.240 nan 0.000 0.436 259 L N 0.765 121.961 121.223 -0.044 0.000 1.994 259 L HA -0.127 4.213 4.340 0.000 0.000 0.208 259 L C 2.524 179.347 176.870 -0.078 0.000 1.071 259 L CA 1.642 56.456 54.840 -0.042 0.000 0.745 259 L CB -0.476 41.570 42.059 -0.021 0.000 0.892 259 L HN 0.125 nan 8.230 nan 0.000 0.431 260 S N -0.331 115.280 115.700 -0.147 0.000 2.382 260 S HA -0.171 4.299 4.470 0.000 0.000 0.228 260 S C 1.887 176.342 174.600 -0.242 0.000 1.027 260 S CA 1.542 59.562 58.200 -0.300 0.000 0.991 260 S CB -0.223 62.551 63.200 -0.711 0.000 0.823 260 S HN 0.440 nan 8.310 nan 0.000 0.469 261 K N 1.042 121.334 120.400 -0.179 0.000 2.137 261 K HA 0.178 4.498 4.320 0.000 0.000 0.202 261 K C 2.365 178.918 176.600 -0.078 0.000 1.052 261 K CA 0.889 57.098 56.287 -0.130 0.000 0.961 261 K CB -0.200 32.239 32.500 -0.102 0.000 0.741 261 K HN 0.307 nan 8.250 nan 0.000 0.452 262 A N 1.235 124.019 122.820 -0.061 0.000 1.929 262 A HA -0.021 4.299 4.320 0.000 0.000 0.216 262 A C 2.328 179.892 177.584 -0.033 0.000 1.176 262 A CA 1.667 53.682 52.037 -0.037 0.000 0.628 262 A CB -0.814 18.171 19.000 -0.026 0.000 0.816 262 A HN 0.383 nan 8.150 nan 0.000 0.444 263 G N -0.285 108.493 108.800 -0.037 0.000 2.403 263 G HA2 -0.056 3.904 3.960 0.000 0.000 0.216 263 G HA3 -0.056 3.904 3.960 0.000 0.000 0.216 263 G C 1.540 176.432 174.900 -0.014 0.000 1.154 263 G CA 0.843 45.933 45.100 -0.016 0.000 0.784 263 G HN 0.398 nan 8.290 nan 0.000 0.538 264 L N -0.148 121.057 121.223 -0.030 0.000 2.046 264 L HA -0.036 4.304 4.340 0.000 0.000 0.208 264 L C 2.911 179.756 176.870 -0.042 0.000 1.077 264 L CA 1.342 56.165 54.840 -0.029 0.000 0.747 264 L CB -0.342 41.696 42.059 -0.036 0.000 0.896 264 L HN 0.180 nan 8.230 nan 0.000 0.432 265 R N 0.493 120.969 120.500 -0.041 0.000 2.096 265 R HA -0.204 4.136 4.340 0.000 0.000 0.240 265 R C 2.339 178.623 176.300 -0.027 0.000 1.139 265 R CA 1.616 57.695 56.100 -0.034 0.000 0.952 265 R CB -0.337 29.946 30.300 -0.028 0.000 0.854 265 R HN 0.279 nan 8.270 nan 0.000 0.436 266 L N 0.485 121.696 121.223 -0.020 0.000 2.127 266 L HA -0.208 4.132 4.340 0.000 0.000 0.211 266 L C 2.409 179.272 176.870 -0.012 0.000 1.089 266 L CA 1.475 56.307 54.840 -0.012 0.000 0.757 266 L CB -0.276 41.779 42.059 -0.006 0.000 0.899 266 L HN 0.361 nan 8.230 nan 0.000 0.434 267 Q N -0.622 119.169 119.800 -0.016 0.000 2.435 267 Q HA 0.011 4.351 4.340 0.000 0.000 0.207 267 Q C 1.376 177.351 176.000 -0.040 0.000 0.956 267 Q CA 0.677 56.469 55.803 -0.018 0.000 0.917 267 Q CB 0.301 29.034 28.738 -0.010 0.000 0.997 267 Q HN 0.636 nan 8.270 nan 0.000 0.497 268 G N 0.989 109.761 108.800 -0.046 0.000 2.163 268 G HA2 -0.215 3.745 3.960 0.000 0.000 0.213 268 G HA3 -0.215 3.745 3.960 0.000 0.000 0.213 268 G C 0.014 174.869 174.900 -0.075 0.000 0.991 268 G CA -0.416 44.654 45.100 -0.051 0.000 0.653 268 G HN 0.267 nan 8.290 nan 0.000 0.518 269 I N 2.026 122.539 120.570 -0.094 0.000 2.460 269 I HA 0.260 4.430 4.170 0.000 0.000 0.277 269 I C -0.275 175.800 176.117 -0.070 0.000 1.057 269 I CA -0.768 60.468 61.300 -0.107 0.000 1.179 269 I CB 1.205 39.095 38.000 -0.183 0.000 1.329 269 I HN 0.030 nan 8.210 nan 0.000 0.478 270 D N 5.555 125.924 120.400 -0.052 0.000 2.371 270 D HA 0.070 4.710 4.640 0.000 0.000 0.256 270 D C 0.658 176.933 176.300 -0.042 0.000 1.193 270 D CA 0.204 54.181 54.000 -0.039 0.000 0.881 270 D CB 1.638 42.423 40.800 -0.025 0.000 1.143 270 D HN 0.368 nan 8.370 nan 0.000 0.473 271 V N 1.669 121.553 119.914 -0.050 0.000 2.988 271 V HA 0.504 4.624 4.120 0.000 0.000 0.356 271 V C 0.969 177.025 176.094 -0.063 0.000 1.380 271 V CA 0.353 62.613 62.300 -0.068 0.000 1.184 271 V CB -0.153 31.613 31.823 -0.094 0.000 1.204 271 V HN 0.751 nan 8.190 nan 0.000 0.530 272 G N 1.257 110.046 108.800 -0.019 0.000 2.569 272 G HA2 -0.190 3.770 3.960 0.000 0.000 0.259 272 G HA3 -0.190 3.770 3.960 0.000 0.000 0.259 272 G C -0.699 174.217 174.900 0.027 0.000 1.263 272 G CA 0.508 45.622 45.100 0.024 0.000 0.928 272 G HN 0.623 nan 8.290 nan 0.000 0.572 273 D N 0.966 121.419 120.400 0.089 0.000 2.419 273 D HA 0.664 5.304 4.640 0.000 0.000 0.234 273 D C -2.212 174.195 176.300 0.178 0.000 1.014 273 D CA -0.944 53.108 54.000 0.086 0.000 0.919 273 D CB 1.495 42.332 40.800 0.062 0.000 1.366 273 D HN 0.239 nan 8.370 nan 0.000 0.490 274 P HA 0.231 nan 4.420 nan 0.000 0.272 274 P C -0.370 177.030 177.300 0.167 0.000 1.240 274 P CA -0.239 62.972 63.100 0.185 0.000 0.791 274 P CB 0.765 32.513 31.700 0.081 0.000 0.978 275 R N 0.689 121.283 120.500 0.157 0.000 2.428 275 R HA 0.399 4.740 4.340 0.000 0.000 0.294 275 R C -0.039 176.254 176.300 -0.011 0.000 1.000 275 R CA -0.965 55.121 56.100 -0.023 0.000 0.960 275 R CB 0.376 30.570 30.300 -0.176 0.000 1.076 275 R HN 0.446 nan 8.270 nan 0.000 0.475 276 L N 4.328 125.529 121.223 -0.037 0.000 2.514 276 L HA 0.013 4.353 4.340 0.000 0.000 0.280 276 L C -0.939 175.909 176.870 -0.036 0.000 1.223 276 L CA -0.789 54.032 54.840 -0.031 0.000 0.864 276 L CB 0.446 42.483 42.059 -0.036 0.000 1.118 276 L HN 0.519 nan 8.230 nan 0.000 0.494 277 P HA -0.011 nan 4.420 nan 0.000 0.249 277 P C -0.215 177.074 177.300 -0.019 0.000 1.229 277 P CA 0.211 63.294 63.100 -0.028 0.000 0.788 277 P CB 0.358 32.037 31.700 -0.035 0.000 1.072 278 Q N 0.916 120.710 119.800 -0.010 0.000 2.417 278 Q HA 0.333 4.673 4.340 0.000 0.000 0.241 278 Q C 0.424 176.428 176.000 0.007 0.000 1.008 278 Q CA -0.208 55.596 55.803 0.001 0.000 0.901 278 Q CB 1.522 30.269 28.738 0.016 0.000 1.259 278 Q HN 0.036 nan 8.270 nan 0.000 0.489 279 V N -2.907 117.010 119.914 0.005 0.000 3.007 279 V HA 0.904 5.024 4.120 0.000 0.000 0.311 279 V C -0.535 175.563 176.094 0.006 0.000 1.120 279 V CA -1.308 60.995 62.300 0.005 0.000 0.980 279 V CB 1.640 33.462 31.823 -0.001 0.000 1.033 279 V HN 0.843 nan 8.190 nan 0.000 0.429 280 A N 2.335 125.159 122.820 0.007 0.000 2.351 280 A HA 0.848 5.168 4.320 0.000 0.000 0.257 280 A C 0.792 178.375 177.584 -0.002 0.000 1.087 280 A CA 0.061 52.100 52.037 0.004 0.000 0.798 280 A CB 0.441 19.446 19.000 0.007 0.000 1.033 280 A HN 2.366 nan 8.150 nan 0.000 0.488 281 A N 1.662 124.478 122.820 -0.006 0.000 2.531 281 A HA 0.480 4.800 4.320 0.000 0.000 0.236 281 A C 1.065 178.646 177.584 -0.004 0.000 1.062 281 A CA 0.553 52.586 52.037 -0.006 0.000 0.760 281 A CB -0.577 18.418 19.000 -0.009 0.000 0.995 281 A HN 1.576 nan 8.150 nan 0.000 0.501 282 T N 0.477 115.029 114.554 -0.003 0.000 2.788 282 T HA 0.402 4.752 4.350 0.000 0.000 0.287 282 T C -1.839 172.859 174.700 -0.003 0.000 1.007 282 T CA -1.102 60.996 62.100 -0.003 0.000 1.005 282 T CB 0.422 69.289 68.868 -0.002 0.000 1.012 282 T HN 0.339 nan 8.240 nan 0.000 0.530 283 P HA -0.079 nan 4.420 nan 0.000 0.215 283 P C 1.453 178.752 177.300 -0.002 0.000 1.153 283 P CA 1.162 64.260 63.100 -0.002 0.000 0.853 283 P CB 0.023 31.723 31.700 -0.001 0.000 0.788 284 E N -0.347 119.852 120.200 -0.001 0.000 2.110 284 E HA -0.208 4.142 4.350 0.000 0.000 0.193 284 E C 2.154 178.753 176.600 -0.001 0.000 0.988 284 E CA 0.959 57.359 56.400 -0.001 0.000 0.804 284 E CB -0.391 29.308 29.700 -0.000 0.000 0.745 284 E HN 0.449 nan 8.360 nan 0.000 0.458 285 Q N 0.389 120.188 119.800 -0.002 0.000 2.119 285 Q HA -0.105 4.236 4.340 0.000 0.000 0.201 285 Q C 2.293 178.291 176.000 -0.003 0.000 0.972 285 Q CA 0.864 56.666 55.803 -0.002 0.000 0.847 285 Q CB -0.031 28.705 28.738 -0.003 0.000 0.903 285 Q HN 0.319 nan 8.270 nan 0.000 0.433 286 I N 0.985 121.553 120.570 -0.003 0.000 2.226 286 I HA -0.290 3.880 4.170 0.000 0.000 0.245 286 I C 1.598 177.714 176.117 -0.002 0.000 1.100 286 I CA 1.048 62.346 61.300 -0.004 0.000 1.374 286 I CB -0.227 37.770 38.000 -0.004 0.000 1.057 286 I HN 0.147 nan 8.210 nan 0.000 0.413 287 D N 1.050 121.449 120.400 -0.001 0.000 2.097 287 D HA -0.162 4.478 4.640 0.000 0.000 0.195 287 D C 2.252 178.553 176.300 0.001 0.000 0.989 287 D CA 1.721 55.722 54.000 0.000 0.000 0.827 287 D CB -0.225 40.575 40.800 0.001 0.000 0.966 287 D HN 0.354 nan 8.370 nan 0.000 0.456 288 A N 0.447 123.268 122.820 0.001 0.000 1.930 288 A HA -0.094 4.226 4.320 0.000 0.000 0.217 288 A C 2.110 179.696 177.584 0.003 0.000 1.175 288 A CA 0.847 52.886 52.037 0.002 0.000 0.627 288 A CB -0.560 18.441 19.000 0.002 0.000 0.815 288 A HN 0.246 nan 8.150 nan 0.000 0.443 289 L N -0.206 121.018 121.223 0.002 0.000 2.056 289 L HA 0.021 4.361 4.340 0.000 0.000 0.207 289 L C 2.575 179.448 176.870 0.004 0.000 1.078 289 L CA 2.124 56.965 54.840 0.002 0.000 0.749 289 L CB -0.883 41.176 42.059 -0.001 0.000 0.901 289 L HN 0.308 nan 8.230 nan 0.000 0.433 290 A N -0.208 122.614 122.820 0.003 0.000 1.902 290 A HA -0.120 4.200 4.320 0.000 0.000 0.217 290 A C 2.480 180.068 177.584 0.006 0.000 1.181 290 A CA 1.902 53.942 52.037 0.005 0.000 0.623 290 A CB -1.238 17.764 19.000 0.003 0.000 0.818 290 A HN 0.596 nan 8.150 nan 0.000 0.443 291 A N -0.111 122.712 122.820 0.006 0.000 1.908 291 A HA -0.217 4.103 4.320 0.000 0.000 0.218 291 A C 1.799 179.388 177.584 0.008 0.000 1.181 291 A CA 1.949 53.990 52.037 0.006 0.000 0.627 291 A CB -0.563 18.441 19.000 0.005 0.000 0.818 291 A HN 0.484 nan 8.150 nan 0.000 0.445 292 D N -0.587 119.818 120.400 0.008 0.000 2.144 292 D HA -0.083 4.557 4.640 0.000 0.000 0.200 292 D C 2.021 178.329 176.300 0.013 0.000 0.978 292 D CA 1.289 55.295 54.000 0.010 0.000 0.833 292 D CB -0.274 40.531 40.800 0.009 0.000 0.961 292 D HN 0.514 nan 8.370 nan 0.000 0.470 293 M N -0.042 119.566 119.600 0.014 0.000 2.254 293 M HA -0.033 4.448 4.480 0.000 0.000 0.265 293 M C 2.220 178.531 176.300 0.018 0.000 1.066 293 M CA 0.939 56.249 55.300 0.018 0.000 1.123 293 M CB 0.043 32.654 32.600 0.018 0.000 1.388 293 M HN -0.126 nan 8.290 nan 0.000 0.425 294 R N 0.362 120.870 120.500 0.014 0.000 2.081 294 R HA -0.074 4.266 4.340 0.000 0.000 0.235 294 R C 2.381 178.690 176.300 0.014 0.000 1.131 294 R CA 1.549 57.657 56.100 0.014 0.000 0.960 294 R CB -0.550 29.757 30.300 0.011 0.000 0.856 294 R HN 0.367 nan 8.270 nan 0.000 0.436 295 A N 1.102 123.930 122.820 0.013 0.000 1.933 295 A HA -0.094 4.226 4.320 0.000 0.000 0.218 295 A C 2.138 179.731 177.584 0.015 0.000 1.175 295 A CA 1.731 53.776 52.037 0.013 0.000 0.628 295 A CB -0.389 18.618 19.000 0.011 0.000 0.814 295 A HN 0.397 nan 8.150 nan 0.000 0.444 296 A N -1.440 121.391 122.820 0.018 0.000 2.251 296 A HA 0.410 4.730 4.320 0.000 0.000 0.209 296 A C 1.093 178.692 177.584 0.024 0.000 1.187 296 A CA 0.894 52.944 52.037 0.021 0.000 0.823 296 A CB -0.646 18.367 19.000 0.023 0.000 0.846 296 A HN 0.944 nan 8.150 nan 0.000 0.486 297 S N -1.768 113.946 115.700 0.022 0.000 3.641 297 S HA -0.176 4.294 4.470 0.000 0.000 0.346 297 S C 0.674 175.290 174.600 0.028 0.000 1.074 297 S CA 0.909 59.123 58.200 0.023 0.000 1.026 297 S CB -2.355 60.858 63.200 0.023 0.000 0.908 297 S HN 1.645 nan 8.310 nan 0.000 0.479 298 V N -2.745 117.187 119.914 0.030 0.000 3.176 298 V HA 0.793 4.913 4.120 0.000 0.000 0.332 298 V C -0.133 175.982 176.094 0.034 0.000 1.414 298 V CA -0.160 62.163 62.300 0.038 0.000 1.133 298 V CB 0.770 32.621 31.823 0.046 0.000 1.088 298 V HN 0.413 nan 8.190 nan 0.000 0.473 299 L N 1.507 122.745 121.223 0.026 0.000 2.545 299 L HA 0.635 4.976 4.340 0.000 0.000 0.258 299 L C -0.164 176.716 176.870 0.016 0.000 0.942 299 L CA -0.664 54.188 54.840 0.020 0.000 0.855 299 L CB 2.245 44.314 42.059 0.016 0.000 1.374 299 L HN 0.522 nan 8.230 nan 0.000 0.411 300 R N 0.000 120.508 120.500 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 0.011 0.000 0.921 300 R CB 0.000 30.306 30.300 0.010 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535