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 2nv2_1_U DATA FIRST_RESID 2 DATA SEQUENCE AQTGTERVKR GMAEMQKGGV IMDVINAEQA KIAEEAGAVA VMALERVPAD DATA SEQUENCE IRAAGGVARM ADPTIVEEVM NAVSIPVMAK ARIGHIVEAR VLEAMGVDYI DATA SEQUENCE DESEVLTPAD EEFHLNKNEY TVPFVCGCRD LGEATRRIAE GASMLRTKGE DATA SEQUENCE PGTGNIVEAV RHMRKVNAQV RKVVAMSEDE LMTEAKNLGA PYELLLQIKK DATA SEQUENCE DGKLPVVNFA AGGVATPADA ALMMQLGADG VFVGSGIFKS DNPAKFAKAI DATA SEQUENCE VEATTHFTDY KLIAELSKEL G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 Q N 1.629 121.432 119.800 0.006 0.000 2.290 3 Q HA 0.583 4.924 4.340 0.002 0.000 0.259 3 Q C 0.272 176.276 176.000 0.007 0.000 0.941 3 Q CA -0.520 55.286 55.803 0.006 0.000 0.912 3 Q CB 1.989 30.731 28.738 0.007 0.000 1.244 3 Q HN 0.861 nan 8.270 nan 0.000 0.441 4 T N -1.837 112.721 114.554 0.006 0.000 2.902 4 T HA 0.529 4.880 4.350 0.002 0.000 0.280 4 T C 1.038 175.743 174.700 0.009 0.000 0.992 4 T CA 0.066 62.170 62.100 0.006 0.000 1.015 4 T CB 1.316 70.186 68.868 0.004 0.000 1.044 4 T HN 0.907 nan 8.240 nan 0.000 0.520 5 G N 1.357 110.163 108.800 0.009 0.000 2.203 5 G HA2 -0.259 3.703 3.960 0.002 0.000 0.263 5 G HA3 -0.259 3.703 3.960 0.002 0.000 0.263 5 G C 0.266 175.178 174.900 0.021 0.000 1.012 5 G CA 0.513 45.623 45.100 0.016 0.000 0.749 5 G HN 1.573 nan 8.290 nan 0.000 0.512 6 T N -2.661 111.904 114.554 0.018 0.000 2.856 6 T HA 0.461 4.813 4.350 0.002 0.000 0.306 6 T C 1.285 176.000 174.700 0.025 0.000 1.062 6 T CA 0.623 62.735 62.100 0.021 0.000 1.083 6 T CB 1.754 70.632 68.868 0.018 0.000 0.984 6 T HN 0.448 nan 8.240 nan 0.000 0.542 7 E N 1.236 121.453 120.200 0.028 0.000 2.065 7 E HA -0.313 4.039 4.350 0.002 0.000 0.201 7 E C 2.273 178.895 176.600 0.036 0.000 1.016 7 E CA 1.429 57.849 56.400 0.033 0.000 0.818 7 E CB -0.148 29.570 29.700 0.030 0.000 0.749 7 E HN 0.743 nan 8.360 nan 0.000 0.453 8 R N 0.148 120.666 120.500 0.030 0.000 2.103 8 R HA -0.156 4.186 4.340 0.002 0.000 0.242 8 R C 2.277 178.599 176.300 0.035 0.000 1.142 8 R CA 1.674 57.793 56.100 0.032 0.000 0.960 8 R CB -0.223 30.091 30.300 0.025 0.000 0.858 8 R HN 0.194 nan 8.270 nan 0.000 0.439 9 V N 1.045 120.977 119.914 0.030 0.000 2.453 9 V HA -0.177 3.945 4.120 0.002 0.000 0.247 9 V C 2.185 178.300 176.094 0.034 0.000 1.048 9 V CA 1.724 64.041 62.300 0.029 0.000 1.049 9 V CB -0.280 31.554 31.823 0.018 0.000 0.672 9 V HN 0.361 nan 8.190 nan 0.000 0.457 10 K N -0.156 120.261 120.400 0.027 0.000 2.002 10 K HA -0.146 4.176 4.320 0.002 0.000 0.209 10 K C 2.352 179.009 176.600 0.095 0.000 1.048 10 K CA 1.551 57.847 56.287 0.014 0.000 0.930 10 K CB -0.222 32.283 32.500 0.009 0.000 0.714 10 K HN 0.353 nan 8.250 nan 0.000 0.438 11 R N -0.168 120.390 120.500 0.097 0.000 2.115 11 R HA -0.035 4.306 4.340 0.002 0.000 0.226 11 R C 2.448 178.812 176.300 0.107 0.000 1.100 11 R CA 1.010 57.182 56.100 0.119 0.000 0.980 11 R CB -0.315 30.035 30.300 0.082 0.000 0.875 11 R HN 0.304 nan 8.270 nan 0.000 0.445 12 G N 1.410 110.259 108.800 0.082 0.000 2.418 12 G HA2 -0.325 3.637 3.960 0.002 0.000 0.217 12 G HA3 -0.325 3.637 3.960 0.002 0.000 0.217 12 G C 1.396 176.344 174.900 0.081 0.000 1.158 12 G CA 0.875 46.016 45.100 0.068 0.000 0.771 12 G HN 0.206 nan 8.290 nan 0.000 0.545 13 M N 1.735 121.405 119.600 0.117 0.000 2.108 13 M HA 0.097 4.578 4.480 0.002 0.000 0.261 13 M C 2.592 178.959 176.300 0.111 0.000 1.066 13 M CA 1.935 57.324 55.300 0.149 0.000 1.107 13 M CB -0.453 32.289 32.600 0.237 0.000 1.356 13 M HN 0.203 nan 8.290 nan 0.000 0.406 14 A N -0.243 122.647 122.820 0.117 0.000 1.898 14 A HA -0.127 4.194 4.320 0.002 0.000 0.216 14 A C 1.996 179.574 177.584 -0.009 0.000 1.181 14 A CA 1.741 53.733 52.037 -0.075 0.000 0.620 14 A CB -0.857 18.095 19.000 -0.080 0.000 0.819 14 A HN 0.604 nan 8.150 nan 0.000 0.442 15 E N -0.223 120.003 120.200 0.044 0.000 2.171 15 E HA -0.187 4.164 4.350 0.002 0.000 0.197 15 E C 1.735 178.363 176.600 0.047 0.000 0.997 15 E CA 1.120 57.551 56.400 0.052 0.000 0.810 15 E CB -0.375 29.354 29.700 0.049 0.000 0.738 15 E HN 0.542 nan 8.360 nan 0.000 0.467 16 M N 0.236 119.859 119.600 0.038 0.000 2.619 16 M HA -0.018 4.464 4.480 0.002 0.000 0.251 16 M C 1.518 177.835 176.300 0.028 0.000 1.106 16 M CA 0.767 56.085 55.300 0.031 0.000 1.086 16 M CB -0.189 32.429 32.600 0.029 0.000 1.465 16 M HN -0.003 nan 8.290 nan 0.000 0.506 17 Q N 0.527 120.345 119.800 0.029 0.000 2.424 17 Q HA 0.114 4.455 4.340 0.002 0.000 0.204 17 Q C 0.289 176.407 176.000 0.196 0.000 0.933 17 Q CA 0.244 56.083 55.803 0.060 0.000 0.929 17 Q CB 0.304 28.987 28.738 -0.092 0.000 1.037 17 Q HN 0.494 nan 8.270 nan 0.000 0.511 18 K N 0.183 120.675 120.400 0.152 0.000 2.469 18 K HA 0.090 4.411 4.320 0.002 0.000 0.274 18 K C 0.881 177.464 176.600 -0.029 0.000 0.983 18 K CA 0.860 57.202 56.287 0.091 0.000 0.974 18 K CB 0.188 32.719 32.500 0.051 0.000 0.913 18 K HN 0.321 nan 8.250 nan 0.000 0.493 19 G N 0.968 109.672 108.800 -0.159 0.000 2.162 19 G HA2 -0.244 3.717 3.960 0.002 0.000 0.260 19 G HA3 -0.244 3.717 3.960 0.002 0.000 0.260 19 G C 0.340 175.141 174.900 -0.165 0.000 0.976 19 G CA 0.162 45.164 45.100 -0.163 0.000 0.655 19 G HN 0.886 nan 8.290 nan 0.000 0.533 20 G N -1.816 106.883 108.800 -0.168 0.000 2.735 20 G HA2 0.753 4.714 3.960 0.002 0.000 0.301 20 G HA3 0.753 4.714 3.960 0.002 0.000 0.301 20 G C -0.836 173.979 174.900 -0.143 0.000 1.279 20 G CA -0.156 44.877 45.100 -0.111 0.000 1.019 20 G HN 0.917 nan 8.290 nan 0.000 0.497 21 V N 0.576 120.438 119.914 -0.086 0.000 2.448 21 V HA 0.444 4.565 4.120 0.002 0.000 0.295 21 V C -0.313 175.748 176.094 -0.055 0.000 1.025 21 V CA -0.470 61.782 62.300 -0.081 0.000 0.859 21 V CB 1.333 33.116 31.823 -0.067 0.000 0.988 21 V HN 0.525 nan 8.190 nan 0.000 0.431 22 I N 5.499 126.008 120.570 -0.103 0.000 2.354 22 I HA 0.514 4.685 4.170 0.002 0.000 0.292 22 I C -0.227 175.925 176.117 0.059 0.000 0.989 22 I CA -0.259 60.983 61.300 -0.096 0.000 1.188 22 I CB 1.621 39.390 38.000 -0.384 0.000 1.342 22 I HN 0.427 nan 8.210 nan 0.000 0.457 23 M N 4.645 124.315 119.600 0.117 0.000 2.311 23 M HA 0.342 4.824 4.480 0.002 0.000 0.325 23 M C -1.161 175.267 176.300 0.214 0.000 1.061 23 M CA -0.885 54.526 55.300 0.185 0.000 0.957 23 M CB 1.808 34.532 32.600 0.207 0.000 1.646 23 M HN 0.360 nan 8.290 nan 0.000 0.434 24 D N 2.915 123.454 120.400 0.233 0.000 2.417 24 D HA 0.334 4.976 4.640 0.002 0.000 0.250 24 D C -0.593 175.822 176.300 0.192 0.000 1.166 24 D CA 0.232 54.346 54.000 0.189 0.000 0.881 24 D CB 0.875 41.777 40.800 0.170 0.000 1.164 24 D HN 0.389 nan 8.370 nan 0.000 0.467 25 V N 0.348 120.304 119.914 0.071 0.000 2.925 25 V HA 0.503 4.625 4.120 0.002 0.000 0.311 25 V C 0.609 176.656 176.094 -0.080 0.000 1.104 25 V CA -0.868 61.386 62.300 -0.077 0.000 0.954 25 V CB 1.815 33.574 31.823 -0.108 0.000 1.022 25 V HN 0.537 nan 8.190 nan 0.000 0.427 26 I N -0.047 120.439 120.570 -0.139 0.000 4.018 26 I HA 0.539 4.710 4.170 0.002 0.000 0.337 26 I C 0.264 176.323 176.117 -0.096 0.000 1.327 26 I CA 0.136 61.383 61.300 -0.089 0.000 1.100 26 I CB -0.007 37.952 38.000 -0.069 0.000 1.025 26 I HN 0.872 nan 8.210 nan 0.000 0.396 27 N N 0.209 118.827 118.700 -0.136 0.000 3.106 27 N HA 0.479 5.221 4.740 0.002 0.000 0.253 27 N C 0.411 175.857 175.510 -0.107 0.000 1.506 27 N CA -0.205 52.782 53.050 -0.104 0.000 0.876 27 N CB 0.959 39.388 38.487 -0.095 0.000 1.452 27 N HN -0.132 nan 8.380 nan 0.000 0.542 28 A N -0.360 122.417 122.820 -0.071 0.000 1.908 28 A HA -0.207 4.114 4.320 0.002 0.000 0.218 28 A C 1.852 179.400 177.584 -0.060 0.000 1.181 28 A CA 2.334 54.340 52.037 -0.053 0.000 0.627 28 A CB -1.071 17.910 19.000 -0.033 0.000 0.818 28 A HN 0.826 nan 8.150 nan 0.000 0.445 29 E N 0.260 120.416 120.200 -0.073 0.000 2.051 29 E HA -0.206 4.145 4.350 0.002 0.000 0.192 29 E C 2.105 178.647 176.600 -0.097 0.000 0.991 29 E CA 1.966 58.329 56.400 -0.062 0.000 0.799 29 E CB -0.469 29.200 29.700 -0.051 0.000 0.748 29 E HN 0.715 nan 8.360 nan 0.000 0.449 30 Q N -0.164 119.485 119.800 -0.252 0.000 2.084 30 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 30 Q C 2.252 178.131 176.000 -0.203 0.000 0.978 30 Q CA 1.510 56.991 55.803 -0.537 0.000 0.844 30 Q CB -0.325 27.743 28.738 -1.117 0.000 0.898 30 Q HN 0.403 nan 8.270 nan 0.000 0.426 31 A N 2.555 125.298 122.820 -0.128 0.000 1.892 31 A HA -0.267 4.055 4.320 0.002 0.000 0.218 31 A C 2.063 179.667 177.584 0.033 0.000 1.188 31 A CA 2.076 54.100 52.037 -0.021 0.000 0.631 31 A CB -0.528 18.457 19.000 -0.026 0.000 0.822 31 A HN 0.353 nan 8.150 nan 0.000 0.447 32 K N -0.386 120.026 120.400 0.021 0.000 2.155 32 K HA 0.004 4.326 4.320 0.002 0.000 0.203 32 K C 1.886 178.531 176.600 0.076 0.000 1.052 32 K CA 1.409 57.721 56.287 0.041 0.000 0.948 32 K CB -0.556 31.959 32.500 0.026 0.000 0.728 32 K HN 0.498 nan 8.250 nan 0.000 0.448 33 I N 2.314 122.953 120.570 0.114 0.000 2.163 33 I HA -0.307 3.864 4.170 0.002 0.000 0.243 33 I C 2.805 179.035 176.117 0.189 0.000 1.085 33 I CA 1.425 62.834 61.300 0.181 0.000 1.347 33 I CB -0.494 37.702 38.000 0.327 0.000 1.044 33 I HN 0.232 nan 8.210 nan 0.000 0.408 34 A N 0.221 123.186 122.820 0.242 0.000 1.883 34 A HA -0.301 4.020 4.320 0.002 0.000 0.217 34 A C 2.318 179.965 177.584 0.104 0.000 1.186 34 A CA 2.166 54.322 52.037 0.199 0.000 0.624 34 A CB -0.762 18.375 19.000 0.229 0.000 0.822 34 A HN 0.519 nan 8.150 nan 0.000 0.444 35 E N -0.290 119.959 120.200 0.082 0.000 2.051 35 E HA -0.242 4.110 4.350 0.002 0.000 0.192 35 E C 1.934 178.561 176.600 0.044 0.000 0.991 35 E CA 1.444 57.875 56.400 0.051 0.000 0.799 35 E CB -0.168 29.556 29.700 0.040 0.000 0.748 35 E HN 0.737 nan 8.360 nan 0.000 0.449 36 E N -0.123 120.108 120.200 0.052 0.000 2.085 36 E HA -0.191 4.160 4.350 0.002 0.000 0.194 36 E C 1.870 178.492 176.600 0.037 0.000 0.994 36 E CA 1.021 57.447 56.400 0.043 0.000 0.801 36 E CB -0.130 29.600 29.700 0.049 0.000 0.743 36 E HN 0.358 nan 8.360 nan 0.000 0.453 37 A N -0.151 122.695 122.820 0.044 0.000 2.209 37 A HA 0.133 4.454 4.320 0.002 0.000 0.212 37 A C 1.729 179.321 177.584 0.012 0.000 1.158 37 A CA 1.072 53.124 52.037 0.026 0.000 0.742 37 A CB -0.283 18.732 19.000 0.024 0.000 0.790 37 A HN 0.380 nan 8.150 nan 0.000 0.472 38 G N -2.340 106.470 108.800 0.017 0.000 2.144 38 G HA2 0.161 4.123 3.960 0.002 0.000 0.218 38 G HA3 0.161 4.123 3.960 0.002 0.000 0.218 38 G C 0.415 175.315 174.900 0.000 0.000 0.988 38 G CA 0.162 45.265 45.100 0.005 0.000 0.659 38 G HN 1.582 nan 8.290 nan 0.000 0.522 39 A N -0.024 122.804 122.820 0.013 0.000 2.561 39 A HA 0.525 4.847 4.320 0.002 0.000 0.234 39 A C 1.872 179.459 177.584 0.005 0.000 1.055 39 A CA 1.042 53.086 52.037 0.012 0.000 0.756 39 A CB 0.469 19.494 19.000 0.042 0.000 0.986 39 A HN 1.670 nan 8.150 nan 0.000 0.505 40 V N -0.851 119.058 119.914 -0.007 0.000 3.235 40 V HA 0.525 4.646 4.120 0.002 0.000 0.259 40 V C 0.774 176.861 176.094 -0.012 0.000 1.133 40 V CA 1.126 63.421 62.300 -0.009 0.000 1.128 40 V CB -1.514 30.305 31.823 -0.007 0.000 0.757 40 V HN 1.875 nan 8.190 nan 0.000 0.469 41 A N -0.083 122.729 122.820 -0.013 0.000 2.601 41 A HA 0.784 5.105 4.320 0.002 0.000 0.291 41 A C -0.912 176.688 177.584 0.026 0.000 1.075 41 A CA 0.024 52.059 52.037 -0.003 0.000 0.671 41 A CB 1.671 20.649 19.000 -0.035 0.000 1.277 41 A HN 1.312 nan 8.150 nan 0.000 0.417 42 V N -1.752 118.189 119.914 0.045 0.000 2.769 42 V HA 0.890 5.011 4.120 0.002 0.000 0.312 42 V C -0.375 175.767 176.094 0.081 0.000 1.061 42 V CA -0.757 61.586 62.300 0.072 0.000 0.931 42 V CB 1.651 33.511 31.823 0.062 0.000 1.010 42 V HN 1.222 nan 8.190 nan 0.000 0.433 43 M N 4.475 124.141 119.600 0.109 0.000 2.055 43 M HA 0.783 5.264 4.480 0.002 0.000 0.347 43 M C 0.062 176.400 176.300 0.063 0.000 1.123 43 M CA -0.455 54.908 55.300 0.105 0.000 1.035 43 M CB 0.387 33.081 32.600 0.156 0.000 1.484 43 M HN 1.158 nan 8.290 nan 0.000 0.428 44 A N 6.680 129.521 122.820 0.036 0.000 2.451 44 A HA 0.620 4.942 4.320 0.002 0.000 0.266 44 A C -0.928 176.661 177.584 0.008 0.000 1.119 44 A CA -0.251 51.793 52.037 0.012 0.000 0.786 44 A CB -0.251 18.749 19.000 0.001 0.000 1.061 44 A HN 0.916 nan 8.150 nan 0.000 0.503 45 L N 1.615 122.839 121.223 0.002 0.000 2.341 45 L HA 0.443 4.784 4.340 0.002 0.000 0.267 45 L C 1.168 178.031 176.870 -0.012 0.000 1.009 45 L CA -0.484 54.356 54.840 -0.001 0.000 0.819 45 L CB 1.985 44.050 42.059 0.011 0.000 1.323 45 L HN 0.994 nan 8.230 nan 0.000 0.425 46 E N 1.359 121.552 120.200 -0.012 0.000 2.038 46 E HA 0.143 4.494 4.350 0.002 0.000 0.190 46 E C 0.349 176.941 176.600 -0.012 0.000 0.967 46 E CA 0.464 56.855 56.400 -0.015 0.000 0.816 46 E CB 0.558 30.249 29.700 -0.015 0.000 0.784 46 E HN 0.483 nan 8.360 nan 0.000 0.456 47 R N -0.066 120.431 120.500 -0.006 0.000 2.892 47 R HA 0.436 4.777 4.340 0.002 0.000 0.265 47 R C -1.181 175.122 176.300 0.005 0.000 1.025 47 R CA -0.978 55.121 56.100 -0.002 0.000 0.982 47 R CB 2.250 32.549 30.300 -0.001 0.000 1.185 47 R HN -0.009 nan 8.270 nan 0.000 0.484 48 V N 3.834 123.755 119.914 0.011 0.000 2.446 48 V HA 0.023 4.144 4.120 0.002 0.000 0.276 48 V C -1.589 174.512 176.094 0.013 0.000 1.030 48 V CA -0.847 61.465 62.300 0.019 0.000 1.033 48 V CB 0.899 32.738 31.823 0.026 0.000 0.993 48 V HN 0.662 nan 8.190 nan 0.000 0.477 49 P HA -0.250 nan 4.420 nan 0.000 0.216 49 P C 1.680 178.986 177.300 0.009 0.000 1.157 49 P CA 2.082 65.186 63.100 0.007 0.000 0.880 49 P CB 0.175 31.878 31.700 0.005 0.000 0.791 50 A N 0.008 122.836 122.820 0.013 0.000 1.903 50 A HA -0.282 4.039 4.320 0.002 0.000 0.219 50 A C 1.931 179.522 177.584 0.011 0.000 1.191 50 A CA 2.571 54.616 52.037 0.013 0.000 0.638 50 A CB -1.585 17.426 19.000 0.017 0.000 0.823 50 A HN 0.157 nan 8.150 nan 0.000 0.451 51 D N -0.189 120.218 120.400 0.011 0.000 2.144 51 D HA -0.081 4.560 4.640 0.002 0.000 0.200 51 D C 1.809 178.113 176.300 0.007 0.000 0.978 51 D CA 1.053 55.059 54.000 0.009 0.000 0.833 51 D CB -0.390 40.416 40.800 0.010 0.000 0.961 51 D HN 0.556 nan 8.370 nan 0.000 0.470 52 I N 0.510 121.084 120.570 0.006 0.000 2.163 52 I HA -0.199 3.973 4.170 0.002 0.000 0.240 52 I C 2.398 178.518 176.117 0.005 0.000 1.081 52 I CA 1.055 62.358 61.300 0.004 0.000 1.353 52 I CB -0.073 37.929 38.000 0.003 0.000 1.054 52 I HN -0.094 nan 8.210 nan 0.000 0.407 53 R N 0.596 121.099 120.500 0.005 0.000 2.193 53 R HA 0.035 4.376 4.340 0.002 0.000 0.213 53 R C 2.335 178.638 176.300 0.005 0.000 1.055 53 R CA 0.921 57.024 56.100 0.005 0.000 0.995 53 R CB -0.259 30.044 30.300 0.005 0.000 0.893 53 R HN 0.343 nan 8.270 nan 0.000 0.459 54 A N 1.978 124.801 122.820 0.006 0.000 1.859 54 A HA -0.232 4.090 4.320 0.002 0.000 0.217 54 A C 2.419 180.005 177.584 0.004 0.000 1.198 54 A CA 2.024 54.064 52.037 0.005 0.000 0.629 54 A CB -0.834 18.170 19.000 0.006 0.000 0.830 54 A HN 0.355 nan 8.150 nan 0.000 0.446 55 A N -0.996 121.826 122.820 0.004 0.000 1.882 55 A HA 0.155 4.476 4.320 0.002 0.000 0.220 55 A C 1.514 179.100 177.584 0.003 0.000 1.253 55 A CA 2.162 54.201 52.037 0.003 0.000 0.664 55 A CB -1.273 17.729 19.000 0.003 0.000 0.838 55 A HN 1.594 nan 8.150 nan 0.000 0.460 56 G N -3.105 105.697 108.800 0.003 0.000 2.638 56 G HA2 0.565 4.526 3.960 0.002 0.000 0.302 56 G HA3 0.565 4.526 3.960 0.002 0.000 0.302 56 G C -0.161 174.741 174.900 0.004 0.000 1.365 56 G CA 0.139 45.241 45.100 0.004 0.000 0.987 56 G HN 0.851 nan 8.290 nan 0.000 0.495 57 G N -0.927 107.875 108.800 0.004 0.000 2.828 57 G HA2 0.559 4.521 3.960 0.002 0.000 0.244 57 G HA3 0.559 4.521 3.960 0.002 0.000 0.244 57 G C -0.773 174.130 174.900 0.005 0.000 1.365 57 G CA -0.574 44.529 45.100 0.005 0.000 1.041 57 G HN 0.829 nan 8.290 nan 0.000 0.560 58 V N 0.878 120.797 119.914 0.007 0.000 2.432 58 V HA 0.543 4.664 4.120 0.002 0.000 0.275 58 V C 0.627 176.725 176.094 0.007 0.000 1.043 58 V CA -0.579 61.727 62.300 0.009 0.000 0.925 58 V CB 0.751 32.583 31.823 0.014 0.000 0.985 58 V HN 0.889 nan 8.190 nan 0.000 0.466 59 A N 6.953 129.776 122.820 0.006 0.000 2.276 59 A HA 0.717 5.039 4.320 0.002 0.000 0.300 59 A C 0.275 177.859 177.584 -0.000 0.000 1.235 59 A CA -0.507 51.531 52.037 0.001 0.000 0.867 59 A CB 0.315 19.316 19.000 0.001 0.000 1.137 59 A HN 0.891 nan 8.150 nan 0.000 0.527 60 R N 1.736 122.231 120.500 -0.009 0.000 3.006 60 R HA 0.538 4.880 4.340 0.002 0.000 0.235 60 R C 0.164 176.440 176.300 -0.041 0.000 1.362 60 R CA -1.132 54.954 56.100 -0.025 0.000 1.067 60 R CB 0.826 31.108 30.300 -0.030 0.000 1.396 60 R HN 0.831 nan 8.270 nan 0.000 0.504 61 M N 1.547 121.102 119.600 -0.075 0.000 2.235 61 M HA 0.035 4.517 4.480 0.002 0.000 0.336 61 M C -0.228 176.042 176.300 -0.049 0.000 1.146 61 M CA 0.360 55.617 55.300 -0.072 0.000 1.018 61 M CB 0.548 33.081 32.600 -0.112 0.000 1.694 61 M HN 0.741 nan 8.290 nan 0.000 0.451 62 A N 3.941 126.739 122.820 -0.036 0.000 2.425 62 A HA 0.062 4.383 4.320 0.002 0.000 0.242 62 A C -0.160 177.407 177.584 -0.028 0.000 1.077 62 A CA -0.356 51.664 52.037 -0.027 0.000 0.781 62 A CB 0.075 19.062 19.000 -0.021 0.000 1.020 62 A HN 0.867 nan 8.150 nan 0.000 0.494 63 D N 1.985 122.371 120.400 -0.023 0.000 2.472 63 D HA 0.075 4.716 4.640 0.002 0.000 0.248 63 D C -1.543 174.745 176.300 -0.019 0.000 1.174 63 D CA -1.338 52.650 54.000 -0.020 0.000 0.883 63 D CB 0.810 41.600 40.800 -0.016 0.000 1.149 63 D HN 0.128 nan 8.370 nan 0.000 0.488 64 P HA -0.120 nan 4.420 nan 0.000 0.220 64 P C 1.170 178.462 177.300 -0.014 0.000 1.144 64 P CA 1.094 64.184 63.100 -0.016 0.000 0.800 64 P CB 0.198 31.890 31.700 -0.014 0.000 0.772 65 T N -0.460 114.086 114.554 -0.013 0.000 2.684 65 T HA -0.146 4.205 4.350 0.002 0.000 0.267 65 T C 1.745 176.436 174.700 -0.015 0.000 1.036 65 T CA 1.178 63.270 62.100 -0.013 0.000 1.148 65 T CB -0.870 67.991 68.868 -0.012 0.000 0.863 65 T HN 0.111 nan 8.240 nan 0.000 0.436 66 I N 0.896 121.456 120.570 -0.017 0.000 2.127 66 I HA -0.183 3.988 4.170 0.002 0.000 0.241 66 I C 2.523 178.629 176.117 -0.019 0.000 1.075 66 I CA 1.090 62.377 61.300 -0.021 0.000 1.334 66 I CB -0.585 37.401 38.000 -0.022 0.000 1.040 66 I HN 0.096 nan 8.210 nan 0.000 0.405 67 V N 0.629 120.532 119.914 -0.017 0.000 2.332 67 V HA -0.289 3.832 4.120 0.002 0.000 0.248 67 V C 2.369 178.456 176.094 -0.012 0.000 1.055 67 V CA 1.939 64.231 62.300 -0.014 0.000 1.038 67 V CB -0.738 31.076 31.823 -0.015 0.000 0.651 67 V HN 0.435 nan 8.190 nan 0.000 0.450 68 E N -0.230 119.962 120.200 -0.012 0.000 2.051 68 E HA -0.249 4.102 4.350 0.002 0.000 0.192 68 E C 2.329 178.923 176.600 -0.010 0.000 0.991 68 E CA 1.398 57.792 56.400 -0.010 0.000 0.799 68 E CB -0.179 29.516 29.700 -0.009 0.000 0.748 68 E HN 0.643 nan 8.360 nan 0.000 0.449 69 E N 0.213 120.405 120.200 -0.013 0.000 2.086 69 E HA -0.244 4.107 4.350 0.002 0.000 0.205 69 E C 2.191 178.781 176.600 -0.016 0.000 1.027 69 E CA 1.655 58.045 56.400 -0.015 0.000 0.830 69 E CB -0.038 29.649 29.700 -0.021 0.000 0.751 69 E HN 0.086 nan 8.360 nan 0.000 0.456 70 V N 0.877 120.781 119.914 -0.017 0.000 2.307 70 V HA -0.277 3.845 4.120 0.002 0.000 0.245 70 V C 2.342 178.432 176.094 -0.007 0.000 1.045 70 V CA 1.696 63.986 62.300 -0.016 0.000 1.024 70 V CB -0.366 31.448 31.823 -0.016 0.000 0.651 70 V HN 0.341 nan 8.190 nan 0.000 0.449 71 M N 0.133 119.730 119.600 -0.005 0.000 2.202 71 M HA -0.185 4.296 4.480 0.002 0.000 0.262 71 M C 1.878 178.177 176.300 -0.000 0.000 1.063 71 M CA 1.597 56.897 55.300 -0.001 0.000 1.097 71 M CB -0.513 32.085 32.600 -0.002 0.000 1.382 71 M HN 0.400 nan 8.290 nan 0.000 0.413 72 N N 0.234 118.932 118.700 -0.003 0.000 2.416 72 N HA 0.036 4.778 4.740 0.002 0.000 0.177 72 N C 1.530 177.039 175.510 -0.002 0.000 1.036 72 N CA 1.083 54.132 53.050 -0.002 0.000 0.901 72 N CB -0.130 38.355 38.487 -0.004 0.000 0.976 72 N HN 0.296 nan 8.380 nan 0.000 0.444 73 A N 0.532 123.350 122.820 -0.003 0.000 2.066 73 A HA 0.103 4.424 4.320 0.002 0.000 0.218 73 A C 1.033 178.619 177.584 0.004 0.000 1.157 73 A CA 0.659 52.694 52.037 -0.002 0.000 0.670 73 A CB -0.023 18.972 19.000 -0.009 0.000 0.804 73 A HN 0.106 nan 8.150 nan 0.000 0.453 74 V N -4.032 115.886 119.914 0.006 0.000 3.159 74 V HA 0.678 4.799 4.120 0.002 0.000 0.308 74 V C 0.381 176.481 176.094 0.011 0.000 1.190 74 V CA 0.064 62.371 62.300 0.011 0.000 1.037 74 V CB 1.559 33.391 31.823 0.016 0.000 1.060 74 V HN 0.429 nan 8.190 nan 0.000 0.437 75 S N 1.052 116.759 115.700 0.013 0.000 2.539 75 S HA 0.371 4.842 4.470 0.002 0.000 0.221 75 S C 0.539 175.147 174.600 0.014 0.000 0.987 75 S CA 0.162 58.369 58.200 0.012 0.000 0.929 75 S CB -0.723 62.484 63.200 0.011 0.000 0.832 75 S HN 1.025 nan 8.310 nan 0.000 0.492 76 I N -0.698 119.881 120.570 0.016 0.000 2.713 76 I HA 0.569 4.740 4.170 0.002 0.000 0.300 76 I C -2.796 173.332 176.117 0.019 0.000 1.009 76 I CA -2.857 58.453 61.300 0.017 0.000 1.305 76 I CB -0.142 37.868 38.000 0.017 0.000 1.430 76 I HN -0.215 nan 8.210 nan 0.000 0.546 77 P HA 0.069 nan 4.420 nan 0.000 0.266 77 P C -0.770 176.548 177.300 0.030 0.000 1.193 77 P CA -0.052 63.065 63.100 0.029 0.000 0.770 77 P CB 0.569 32.290 31.700 0.035 0.000 0.836 78 V N 4.407 124.342 119.914 0.034 0.000 2.444 78 V HA 0.357 4.478 4.120 0.002 0.000 0.294 78 V C 0.338 176.459 176.094 0.044 0.000 1.022 78 V CA -0.335 61.985 62.300 0.033 0.000 0.850 78 V CB 1.175 33.010 31.823 0.019 0.000 0.992 78 V HN 0.481 nan 8.190 nan 0.000 0.426 79 M N 3.602 123.238 119.600 0.059 0.000 2.573 79 M HA 0.892 5.374 4.480 0.002 0.000 0.309 79 M C -0.086 176.237 176.300 0.038 0.000 1.202 79 M CA -0.502 54.841 55.300 0.070 0.000 0.975 79 M CB 2.032 34.703 32.600 0.118 0.000 1.600 79 M HN 0.696 nan 8.290 nan 0.000 0.479 80 A N 1.131 123.958 122.820 0.012 0.000 2.606 80 A HA 0.690 5.011 4.320 0.002 0.000 0.293 80 A C -1.483 176.087 177.584 -0.023 0.000 1.082 80 A CA -0.966 51.066 52.037 -0.008 0.000 0.685 80 A CB 1.671 20.658 19.000 -0.023 0.000 1.284 80 A HN 0.792 nan 8.150 nan 0.000 0.408 81 K N 0.422 120.809 120.400 -0.020 0.000 2.130 81 K HA 0.700 5.021 4.320 0.002 0.000 0.268 81 K C -0.294 176.294 176.600 -0.019 0.000 0.983 81 K CA -0.259 56.017 56.287 -0.019 0.000 0.893 81 K CB 2.090 34.580 32.500 -0.017 0.000 1.066 81 K HN 0.860 nan 8.250 nan 0.000 0.450 82 A N 2.827 125.649 122.820 0.004 0.000 2.355 82 A HA 0.461 4.782 4.320 0.002 0.000 0.324 82 A C -0.513 177.092 177.584 0.036 0.000 1.117 82 A CA -0.869 51.177 52.037 0.016 0.000 0.785 82 A CB 0.806 19.846 19.000 0.066 0.000 1.254 82 A HN 0.743 nan 8.150 nan 0.000 0.453 83 R N 0.769 121.288 120.500 0.033 0.000 2.679 83 R HA 0.171 4.513 4.340 0.002 0.000 0.268 83 R C -0.412 175.928 176.300 0.067 0.000 1.044 83 R CA 0.066 56.200 56.100 0.057 0.000 1.105 83 R CB 0.246 30.603 30.300 0.095 0.000 0.989 83 R HN 0.653 nan 8.270 nan 0.000 0.447 84 I N 2.169 122.739 120.570 -0.000 0.000 2.741 84 I HA -0.156 4.015 4.170 0.002 0.000 0.288 84 I C 1.454 177.536 176.117 -0.057 0.000 1.192 84 I CA 1.472 62.719 61.300 -0.089 0.000 1.426 84 I CB 0.360 38.212 38.000 -0.245 0.000 1.367 84 I HN 1.013 nan 8.210 nan 0.000 0.563 85 G N 4.273 113.053 108.800 -0.033 0.000 2.179 85 G HA2 -0.292 3.669 3.960 0.002 0.000 0.260 85 G HA3 -0.292 3.669 3.960 0.002 0.000 0.260 85 G C 0.421 175.359 174.900 0.065 0.000 0.977 85 G CA -0.232 44.876 45.100 0.013 0.000 0.641 85 G HN 0.750 nan 8.290 nan 0.000 0.533 86 H N 1.035 120.125 119.070 0.034 0.000 3.008 86 H HA 0.443 5.000 4.556 0.002 0.000 0.268 86 H C 1.868 177.254 175.328 0.097 0.000 1.323 86 H CA -0.125 55.955 56.048 0.054 0.000 1.401 86 H CB -0.268 29.519 29.762 0.041 0.000 1.556 86 H HN 0.316 nan 8.280 nan 0.000 0.502 87 I N 3.442 124.148 120.570 0.227 0.000 2.208 87 I HA -0.300 3.871 4.170 0.002 0.000 0.245 87 I C 2.110 178.424 176.117 0.328 0.000 1.097 87 I CA 0.889 62.351 61.300 0.270 0.000 1.363 87 I CB 0.057 38.150 38.000 0.154 0.000 1.051 87 I HN 0.350 nan 8.210 nan 0.000 0.413 88 V N 0.234 120.361 119.914 0.355 0.000 2.453 88 V HA -0.205 3.917 4.120 0.002 0.000 0.247 88 V C 2.304 178.516 176.094 0.198 0.000 1.048 88 V CA 1.584 64.042 62.300 0.264 0.000 1.049 88 V CB -0.617 31.346 31.823 0.233 0.000 0.672 88 V HN 0.398 nan 8.190 nan 0.000 0.457 89 E N 0.454 120.734 120.200 0.133 0.000 2.118 89 E HA -0.227 4.124 4.350 0.002 0.000 0.195 89 E C 2.334 178.965 176.600 0.050 0.000 0.992 89 E CA 1.391 57.738 56.400 -0.088 0.000 0.804 89 E CB -0.276 29.214 29.700 -0.351 0.000 0.741 89 E HN 0.606 nan 8.360 nan 0.000 0.458 90 A N 1.347 124.268 122.820 0.169 0.000 1.898 90 A HA -0.149 4.172 4.320 0.002 0.000 0.216 90 A C 2.061 179.823 177.584 0.296 0.000 1.181 90 A CA 1.012 53.179 52.037 0.217 0.000 0.620 90 A CB -0.208 18.973 19.000 0.302 0.000 0.819 90 A HN 0.019 nan 8.150 nan 0.000 0.442 91 R N -0.407 120.303 120.500 0.350 0.000 2.115 91 R HA -0.024 4.318 4.340 0.002 0.000 0.226 91 R C 2.083 178.456 176.300 0.121 0.000 1.100 91 R CA 1.205 57.454 56.100 0.248 0.000 0.980 91 R CB -1.072 29.310 30.300 0.137 0.000 0.875 91 R HN 0.440 nan 8.270 nan 0.000 0.445 92 V N 1.653 121.621 119.914 0.090 0.000 2.261 92 V HA -0.221 3.900 4.120 0.002 0.000 0.246 92 V C 2.526 178.633 176.094 0.022 0.000 1.047 92 V CA 1.541 63.865 62.300 0.041 0.000 1.015 92 V CB -0.495 31.340 31.823 0.020 0.000 0.642 92 V HN 0.188 nan 8.190 nan 0.000 0.446 93 L N -0.158 121.073 121.223 0.013 0.000 2.012 93 L HA -0.256 4.085 4.340 0.002 0.000 0.210 93 L C 2.612 179.469 176.870 -0.021 0.000 1.073 93 L CA 2.207 57.035 54.840 -0.019 0.000 0.748 93 L CB -0.665 41.362 42.059 -0.053 0.000 0.891 93 L HN 0.450 nan 8.230 nan 0.000 0.431 94 E N 0.377 120.581 120.200 0.007 0.000 2.058 94 E HA -0.283 4.069 4.350 0.002 0.000 0.194 94 E C 2.215 178.824 176.600 0.015 0.000 0.997 94 E CA 1.395 57.806 56.400 0.018 0.000 0.801 94 E CB -0.054 29.713 29.700 0.113 0.000 0.746 94 E HN 0.463 nan 8.360 nan 0.000 0.450 95 A N 0.700 123.534 122.820 0.025 0.000 1.978 95 A HA -0.172 4.149 4.320 0.002 0.000 0.220 95 A C 2.109 179.694 177.584 0.003 0.000 1.170 95 A CA 1.643 53.688 52.037 0.013 0.000 0.636 95 A CB -0.509 18.500 19.000 0.015 0.000 0.810 95 A HN 0.337 nan 8.150 nan 0.000 0.448 96 M N -1.180 118.419 119.600 -0.001 0.000 2.686 96 M HA 0.095 4.576 4.480 0.002 0.000 0.246 96 M C 1.398 177.692 176.300 -0.010 0.000 1.096 96 M CA 0.870 56.166 55.300 -0.007 0.000 1.076 96 M CB -0.062 32.532 32.600 -0.010 0.000 1.504 96 M HN 0.649 nan 8.290 nan 0.000 0.524 97 G N 0.503 109.295 108.800 -0.013 0.000 2.148 97 G HA2 -0.218 3.744 3.960 0.002 0.000 0.254 97 G HA3 -0.218 3.744 3.960 0.002 0.000 0.254 97 G C 0.135 175.021 174.900 -0.024 0.000 0.981 97 G CA -0.099 44.991 45.100 -0.017 0.000 0.670 97 G HN 0.320 nan 8.290 nan 0.000 0.528 98 V N 1.220 121.114 119.914 -0.033 0.000 2.694 98 V HA 0.036 4.158 4.120 0.002 0.000 0.306 98 V C 1.524 177.587 176.094 -0.052 0.000 1.054 98 V CA 1.102 63.380 62.300 -0.038 0.000 1.161 98 V CB 0.924 32.715 31.823 -0.053 0.000 0.916 98 V HN 0.413 nan 8.190 nan 0.000 0.490 99 D N 2.724 123.115 120.400 -0.014 0.000 2.289 99 D HA 0.018 4.659 4.640 0.002 0.000 0.207 99 D C -0.258 176.035 176.300 -0.011 0.000 0.966 99 D CA 1.372 55.373 54.000 0.002 0.000 0.868 99 D CB 0.439 41.278 40.800 0.064 0.000 0.943 99 D HN 0.580 nan 8.370 nan 0.000 0.514 100 Y N -0.290 119.940 120.300 -0.116 0.000 2.436 100 Y HA 0.297 4.849 4.550 0.003 0.000 0.327 100 Y C -0.959 174.809 175.900 -0.220 0.000 1.138 100 Y CA -0.676 57.328 58.100 -0.159 0.000 1.042 100 Y CB 1.588 39.994 38.460 -0.090 0.000 1.302 100 Y HN -0.303 nan 8.280 nan 0.000 0.439 101 I N 3.855 124.237 120.570 -0.315 0.000 2.336 101 I HA 0.220 4.391 4.170 0.002 0.000 0.292 101 I C -0.690 175.357 176.117 -0.117 0.000 0.991 101 I CA -0.593 60.489 61.300 -0.364 0.000 1.227 101 I CB 1.172 38.662 38.000 -0.850 0.000 1.366 101 I HN 0.507 nan 8.210 nan 0.000 0.466 102 D N 6.924 127.318 120.400 -0.011 0.000 2.380 102 D HA 0.030 4.672 4.640 0.002 0.000 0.230 102 D C -0.097 176.247 176.300 0.073 0.000 1.154 102 D CA -0.190 53.830 54.000 0.034 0.000 0.859 102 D CB 0.788 41.559 40.800 -0.048 0.000 1.045 102 D HN 0.468 nan 8.370 nan 0.000 0.495 103 E N 2.936 123.245 120.200 0.183 0.000 1.932 103 E HA 0.125 4.477 4.350 0.002 0.000 0.275 103 E C -1.007 175.645 176.600 0.088 0.000 1.159 103 E CA -0.183 56.319 56.400 0.171 0.000 0.905 103 E CB 0.292 30.119 29.700 0.213 0.000 1.059 103 E HN 0.191 nan 8.360 nan 0.000 0.400 104 S N 3.629 119.354 115.700 0.041 0.000 2.449 104 S HA 0.073 4.544 4.470 0.002 0.000 0.310 104 S C 0.884 175.485 174.600 0.002 0.000 1.096 104 S CA -0.791 57.412 58.200 0.006 0.000 1.095 104 S CB 1.225 64.412 63.200 -0.021 0.000 1.007 104 S HN 0.648 nan 8.310 nan 0.000 0.474 105 E N 4.373 124.575 120.200 0.003 0.000 2.418 105 E HA -0.082 4.270 4.350 0.002 0.000 0.197 105 E C 1.590 178.188 176.600 -0.004 0.000 1.026 105 E CA 1.172 57.573 56.400 0.001 0.000 0.862 105 E CB -0.576 29.131 29.700 0.012 0.000 0.799 105 E HN 0.578 nan 8.360 nan 0.000 0.518 106 V N -0.921 118.988 119.914 -0.008 0.000 3.129 106 V HA 0.166 4.287 4.120 0.002 0.000 0.259 106 V C 1.393 177.485 176.094 -0.003 0.000 1.116 106 V CA 0.005 62.302 62.300 -0.005 0.000 1.127 106 V CB -0.540 31.279 31.823 -0.007 0.000 0.742 106 V HN 0.038 nan 8.190 nan 0.000 0.474 107 L N 1.186 122.406 121.223 -0.005 0.000 2.466 107 L HA 0.305 4.646 4.340 0.002 0.000 0.257 107 L C 0.711 177.582 176.870 0.000 0.000 1.189 107 L CA -0.210 54.629 54.840 -0.001 0.000 0.813 107 L CB 0.451 42.509 42.059 -0.001 0.000 1.118 107 L HN 0.101 nan 8.230 nan 0.000 0.471 108 T N 2.216 116.774 114.554 0.005 0.000 2.769 108 T HA 0.160 4.512 4.350 0.002 0.000 0.293 108 T C -2.299 172.406 174.700 0.009 0.000 0.931 108 T CA -0.897 61.206 62.100 0.006 0.000 1.139 108 T CB 0.362 69.237 68.868 0.011 0.000 0.881 108 T HN 0.300 nan 8.240 nan 0.000 0.532 109 P HA 0.152 nan 4.420 nan 0.000 0.264 109 P C 0.229 177.526 177.300 -0.005 0.000 1.193 109 P CA -0.097 62.988 63.100 -0.025 0.000 0.763 109 P CB 0.506 32.170 31.700 -0.061 0.000 0.810 110 A N 2.715 125.544 122.820 0.015 0.000 2.030 110 A HA 0.014 4.336 4.320 0.002 0.000 0.215 110 A C 0.766 178.334 177.584 -0.027 0.000 1.164 110 A CA 1.123 53.170 52.037 0.017 0.000 0.697 110 A CB -0.152 18.885 19.000 0.062 0.000 0.827 110 A HN 0.482 nan 8.150 nan 0.000 0.457 111 D N -0.779 119.595 120.400 -0.044 0.000 2.620 111 D HA 0.328 4.969 4.640 0.002 0.000 0.252 111 D C -0.207 176.027 176.300 -0.109 0.000 1.207 111 D CA -0.252 53.723 54.000 -0.042 0.000 0.884 111 D CB 1.364 42.177 40.800 0.021 0.000 1.262 111 D HN 0.247 nan 8.370 nan 0.000 0.552 112 E N 1.422 121.552 120.200 -0.117 0.000 2.489 112 E HA -0.013 4.339 4.350 0.002 0.000 0.193 112 E C 0.713 177.180 176.600 -0.221 0.000 1.057 112 E CA 0.336 56.650 56.400 -0.144 0.000 0.866 112 E CB 0.825 30.464 29.700 -0.101 0.000 0.916 112 E HN 0.363 nan 8.360 nan 0.000 0.500 113 E N -0.678 119.301 120.200 -0.368 0.000 2.364 113 E HA 0.112 4.463 4.350 0.002 0.000 0.203 113 E C -0.415 175.670 176.600 -0.857 0.000 0.888 113 E CA 0.434 56.394 56.400 -0.734 0.000 0.989 113 E CB 0.651 29.641 29.700 -1.184 0.000 0.985 113 E HN 0.029 nan 8.360 nan 0.000 0.499 114 F N 0.641 120.590 119.950 -0.001 0.000 2.547 114 F HA 0.375 4.904 4.527 0.003 0.000 0.316 114 F C 0.731 176.530 175.800 -0.001 0.000 1.121 114 F CA -0.921 57.097 58.000 0.032 0.000 0.911 114 F CB 1.116 40.122 39.000 0.010 0.000 1.179 114 F HN -0.172 nan 8.300 nan 0.000 0.443 115 H N 2.051 121.193 119.070 0.119 0.000 2.534 115 H HA 0.421 4.979 4.556 0.003 0.000 0.364 115 H C -0.099 175.243 175.328 0.023 0.000 1.328 115 H CA -0.705 55.367 56.048 0.039 0.000 1.415 115 H CB 1.262 31.016 29.762 -0.012 0.000 1.573 115 H HN 0.416 nan 8.280 nan 0.000 0.601 116 L N 1.130 122.388 121.223 0.058 0.000 2.456 116 L HA -0.027 4.314 4.340 0.002 0.000 0.272 116 L C 1.142 177.971 176.870 -0.069 0.000 1.189 116 L CA 0.220 55.035 54.840 -0.040 0.000 0.846 116 L CB 0.064 41.985 42.059 -0.229 0.000 1.111 116 L HN 0.531 nan 8.230 nan 0.000 0.475 117 N N 2.333 121.040 118.700 0.010 0.000 2.671 117 N HA 0.002 4.743 4.740 0.002 0.000 0.274 117 N C 0.683 176.214 175.510 0.035 0.000 1.188 117 N CA -0.244 52.815 53.050 0.015 0.000 1.065 117 N CB 0.321 38.833 38.487 0.042 0.000 1.415 117 N HN 0.523 nan 8.380 nan 0.000 0.511 118 K N 1.069 121.349 120.400 -0.199 0.000 2.283 118 K HA -0.064 4.258 4.320 0.002 0.000 0.202 118 K C 1.243 177.857 176.600 0.022 0.000 1.048 118 K CA 0.603 56.650 56.287 -0.400 0.000 0.948 118 K CB 0.138 32.190 32.500 -0.747 0.000 0.742 118 K HN 0.492 nan 8.250 nan 0.000 0.458 119 N N 1.569 120.291 118.700 0.036 0.000 2.205 119 N HA -0.165 4.576 4.740 0.002 0.000 0.186 119 N C 1.047 176.619 175.510 0.104 0.000 1.015 119 N CA 1.145 54.233 53.050 0.063 0.000 0.862 119 N CB 0.058 38.562 38.487 0.029 0.000 0.986 119 N HN 0.389 nan 8.380 nan 0.000 0.429 120 E N -0.640 119.641 120.200 0.135 0.000 2.502 120 E HA -0.030 4.321 4.350 0.002 0.000 0.194 120 E C -0.224 176.395 176.600 0.031 0.000 1.062 120 E CA 0.143 56.576 56.400 0.055 0.000 0.867 120 E CB 0.154 29.836 29.700 -0.030 0.000 0.888 120 E HN 0.347 nan 8.360 nan 0.000 0.510 121 Y N -0.330 120.007 120.300 0.061 0.000 2.432 121 Y HA 0.110 4.661 4.550 0.003 0.000 0.322 121 Y C 1.770 177.713 175.900 0.072 0.000 1.246 121 Y CA -0.242 57.923 58.100 0.109 0.000 1.268 121 Y CB 1.155 39.783 38.460 0.280 0.000 1.276 121 Y HN -0.250 nan 8.280 nan 0.000 0.499 122 T N -0.040 114.635 114.554 0.201 0.000 2.983 122 T HA -0.008 4.343 4.350 0.002 0.000 0.250 122 T C 0.350 175.084 174.700 0.056 0.000 1.037 122 T CA 0.199 62.356 62.100 0.095 0.000 1.142 122 T CB -0.046 68.848 68.868 0.043 0.000 0.876 122 T HN 0.359 nan 8.240 nan 0.000 0.455 123 V N 5.228 125.169 119.914 0.045 0.000 2.655 123 V HA 0.244 4.366 4.120 0.002 0.000 0.300 123 V C -2.200 173.775 176.094 -0.198 0.000 1.044 123 V CA -2.032 60.194 62.300 -0.122 0.000 1.095 123 V CB 1.050 32.762 31.823 -0.185 0.000 0.952 123 V HN 0.163 nan 8.190 nan 0.000 0.485 124 P HA 0.355 nan 4.420 nan 0.000 0.278 124 P C -1.350 175.531 177.300 -0.698 0.000 1.258 124 P CA -0.255 62.544 63.100 -0.502 0.000 0.811 124 P CB 0.801 32.025 31.700 -0.794 0.000 1.063 125 F N -0.816 118.974 119.950 -0.267 0.000 2.551 125 F HA 0.430 4.958 4.527 0.002 0.000 0.316 125 F C 0.160 176.109 175.800 0.248 0.000 1.089 125 F CA -1.037 56.956 58.000 -0.012 0.000 0.915 125 F CB 2.264 41.221 39.000 -0.072 0.000 1.186 125 F HN 0.012 nan 8.300 nan 0.000 0.456 126 V N 3.098 123.271 119.914 0.432 0.000 2.581 126 V HA 0.691 4.813 4.120 0.002 0.000 0.303 126 V C -1.088 175.098 176.094 0.154 0.000 1.041 126 V CA -0.413 62.031 62.300 0.241 0.000 0.907 126 V CB 1.219 33.100 31.823 0.096 0.000 0.994 126 V HN 0.922 nan 8.190 nan 0.000 0.442 127 C N 4.176 123.531 119.300 0.091 0.000 2.889 127 C HA 0.845 5.306 4.460 0.002 0.000 0.307 127 C C 0.693 175.688 174.990 0.008 0.000 1.251 127 C CA -0.531 58.520 59.018 0.054 0.000 1.593 127 C CB 1.498 29.262 27.740 0.041 0.000 2.104 127 C HN 1.142 nan 8.230 nan 0.000 0.476 128 G N -0.007 108.790 108.800 -0.005 0.000 2.476 128 G HA2 0.617 4.579 3.960 0.002 0.000 0.286 128 G HA3 0.617 4.579 3.960 0.002 0.000 0.286 128 G C -0.420 174.455 174.900 -0.041 0.000 1.177 128 G CA -0.033 45.052 45.100 -0.024 0.000 0.870 128 G HN 1.354 nan 8.290 nan 0.000 0.528 129 C N -0.077 119.186 119.300 -0.061 0.000 3.239 129 C HA 0.767 5.229 4.460 0.002 0.000 0.317 129 C C 0.645 175.508 174.990 -0.211 0.000 1.310 129 C CA -1.041 57.914 59.018 -0.105 0.000 1.371 129 C CB 1.613 29.317 27.740 -0.061 0.000 1.714 129 C HN 0.834 nan 8.230 nan 0.000 0.473 130 R N 0.448 120.784 120.500 -0.274 0.000 2.369 130 R HA 0.353 4.695 4.340 0.002 0.000 0.210 130 R C -0.667 175.552 176.300 -0.135 0.000 0.881 130 R CA 0.604 56.428 56.100 -0.460 0.000 1.031 130 R CB 0.424 30.417 30.300 -0.512 0.000 1.184 130 R HN 0.965 nan 8.270 nan 0.000 0.581 131 D N -1.854 118.499 120.400 -0.079 0.000 2.643 131 D HA 0.025 4.666 4.640 0.002 0.000 0.283 131 D C 0.216 176.503 176.300 -0.021 0.000 1.242 131 D CA -0.814 53.172 54.000 -0.024 0.000 0.863 131 D CB 0.487 41.278 40.800 -0.015 0.000 1.382 131 D HN -0.206 nan 8.370 nan 0.000 0.444 132 L N 0.793 122.012 121.223 -0.007 0.000 2.056 132 L HA 0.187 4.528 4.340 0.002 0.000 0.207 132 L C 2.130 178.991 176.870 -0.015 0.000 1.078 132 L CA 2.625 57.460 54.840 -0.007 0.000 0.749 132 L CB -1.041 41.017 42.059 -0.001 0.000 0.901 132 L HN 0.736 nan 8.230 nan 0.000 0.433 133 G N -1.042 107.749 108.800 -0.015 0.000 2.514 133 G HA2 -0.374 3.588 3.960 0.002 0.000 0.217 133 G HA3 -0.374 3.588 3.960 0.002 0.000 0.217 133 G C 1.507 176.387 174.900 -0.034 0.000 1.198 133 G CA 0.921 46.011 45.100 -0.018 0.000 0.780 133 G HN 0.524 nan 8.290 nan 0.000 0.565 134 E N 0.330 120.501 120.200 -0.047 0.000 2.058 134 E HA -0.138 4.214 4.350 0.002 0.000 0.194 134 E C 2.895 179.450 176.600 -0.074 0.000 0.997 134 E CA 1.016 57.373 56.400 -0.072 0.000 0.801 134 E CB -0.256 29.394 29.700 -0.083 0.000 0.746 134 E HN 0.364 nan 8.360 nan 0.000 0.450 135 A N 0.488 123.277 122.820 -0.051 0.000 1.883 135 A HA -0.251 4.071 4.320 0.002 0.000 0.217 135 A C 2.445 180.009 177.584 -0.033 0.000 1.186 135 A CA 2.772 54.788 52.037 -0.035 0.000 0.624 135 A CB -1.319 17.672 19.000 -0.014 0.000 0.822 135 A HN 0.532 nan 8.150 nan 0.000 0.444 136 T N -2.310 112.226 114.554 -0.029 0.000 2.867 136 T HA -0.105 4.247 4.350 0.002 0.000 0.268 136 T C 1.925 176.605 174.700 -0.034 0.000 1.057 136 T CA 1.166 63.251 62.100 -0.025 0.000 1.136 136 T CB -0.353 68.504 68.868 -0.019 0.000 0.874 136 T HN 0.527 nan 8.240 nan 0.000 0.466 137 R N 0.715 121.185 120.500 -0.050 0.000 2.073 137 R HA 0.070 4.411 4.340 0.002 0.000 0.234 137 R C 2.956 179.200 176.300 -0.093 0.000 1.134 137 R CA 1.085 57.146 56.100 -0.066 0.000 0.952 137 R CB -0.207 30.044 30.300 -0.081 0.000 0.850 137 R HN 0.282 nan 8.270 nan 0.000 0.433 138 R N 0.777 121.208 120.500 -0.116 0.000 2.081 138 R HA -0.075 4.267 4.340 0.002 0.000 0.235 138 R C 2.271 178.532 176.300 -0.065 0.000 1.131 138 R CA 1.212 57.239 56.100 -0.123 0.000 0.960 138 R CB -0.645 29.588 30.300 -0.112 0.000 0.856 138 R HN 0.306 nan 8.270 nan 0.000 0.436 139 I N 0.818 121.366 120.570 -0.037 0.000 2.226 139 I HA -0.243 3.929 4.170 0.002 0.000 0.245 139 I C 2.541 178.649 176.117 -0.016 0.000 1.100 139 I CA 1.420 62.712 61.300 -0.012 0.000 1.374 139 I CB -0.457 37.542 38.000 -0.002 0.000 1.057 139 I HN 0.085 nan 8.210 nan 0.000 0.413 140 A N 0.345 123.151 122.820 -0.023 0.000 1.972 140 A HA -0.214 4.107 4.320 0.002 0.000 0.219 140 A C 2.124 179.696 177.584 -0.019 0.000 1.169 140 A CA 1.621 53.649 52.037 -0.015 0.000 0.635 140 A CB -0.564 18.430 19.000 -0.011 0.000 0.810 140 A HN 0.478 nan 8.150 nan 0.000 0.446 141 E N -1.809 118.368 120.200 -0.038 0.000 2.427 141 E HA 0.215 4.567 4.350 0.002 0.000 0.196 141 E C 1.095 177.658 176.600 -0.063 0.000 1.028 141 E CA 0.394 56.766 56.400 -0.047 0.000 0.864 141 E CB -0.048 29.613 29.700 -0.066 0.000 0.813 141 E HN 0.748 nan 8.360 nan 0.000 0.514 142 G N 0.483 109.254 108.800 -0.048 0.000 2.183 142 G HA2 -0.163 3.798 3.960 0.002 0.000 0.168 142 G HA3 -0.163 3.798 3.960 0.002 0.000 0.168 142 G C 0.250 175.143 174.900 -0.012 0.000 1.008 142 G CA -0.289 44.792 45.100 -0.031 0.000 0.677 142 G HN 0.397 nan 8.290 nan 0.000 0.498 143 A N 0.352 123.165 122.820 -0.011 0.000 2.511 143 A HA 0.656 4.978 4.320 0.002 0.000 0.242 143 A C 1.321 178.964 177.584 0.099 0.000 1.069 143 A CA 1.298 53.373 52.037 0.064 0.000 0.763 143 A CB 0.484 19.514 19.000 0.051 0.000 1.001 143 A HN 0.897 nan 8.150 nan 0.000 0.498 144 S N 0.908 116.712 115.700 0.172 0.000 2.523 144 S HA 0.298 4.769 4.470 0.002 0.000 0.217 144 S C 0.256 174.975 174.600 0.199 0.000 0.996 144 S CA 0.145 58.450 58.200 0.176 0.000 0.921 144 S CB -0.163 63.148 63.200 0.184 0.000 0.829 144 S HN 0.781 nan 8.310 nan 0.000 0.495 145 M N 1.169 120.885 119.600 0.194 0.000 2.465 145 M HA 0.463 4.944 4.480 0.002 0.000 0.284 145 M C -2.407 173.941 176.300 0.081 0.000 1.212 145 M CA -0.543 54.815 55.300 0.097 0.000 0.910 145 M CB 1.504 34.093 32.600 -0.018 0.000 1.725 145 M HN 0.009 nan 8.290 nan 0.000 0.477 146 L N 3.002 124.264 121.223 0.064 0.000 2.323 146 L HA 0.754 5.096 4.340 0.002 0.000 0.265 146 L C -0.715 176.225 176.870 0.116 0.000 1.012 146 L CA -0.900 53.983 54.840 0.072 0.000 0.820 146 L CB 2.364 44.461 42.059 0.064 0.000 1.334 146 L HN 0.759 nan 8.230 nan 0.000 0.427 147 R N -1.124 119.433 120.500 0.095 0.000 2.808 147 R HA 0.614 4.955 4.340 0.002 0.000 0.272 147 R C -0.814 175.544 176.300 0.096 0.000 0.995 147 R CA -0.808 55.381 56.100 0.148 0.000 0.917 147 R CB 1.363 31.713 30.300 0.082 0.000 1.217 147 R HN 0.589 nan 8.270 nan 0.000 0.471 148 T N -0.842 113.796 114.554 0.141 0.000 2.900 148 T HA 0.140 4.491 4.350 0.002 0.000 0.307 148 T C 0.705 175.489 174.700 0.139 0.000 1.065 148 T CA -0.537 61.661 62.100 0.163 0.000 1.105 148 T CB 1.028 70.027 68.868 0.219 0.000 0.979 148 T HN 0.687 nan 8.240 nan 0.000 0.544 149 K N 1.695 122.187 120.400 0.153 0.000 2.167 149 K HA 0.179 4.500 4.320 0.002 0.000 0.203 149 K C 1.667 178.388 176.600 0.201 0.000 1.052 149 K CA 0.643 56.993 56.287 0.105 0.000 0.956 149 K CB -0.832 31.662 32.500 -0.011 0.000 0.735 149 K HN 1.000 nan 8.250 nan 0.000 0.451 150 G N 2.105 111.128 108.800 0.373 0.000 2.578 150 G HA2 -0.351 3.611 3.960 0.002 0.000 0.275 150 G HA3 -0.351 3.611 3.960 0.002 0.000 0.275 150 G C -0.538 174.429 174.900 0.112 0.000 1.271 150 G CA 0.244 45.419 45.100 0.124 0.000 0.941 150 G HN 0.402 nan 8.290 nan 0.000 0.564 151 E N 0.927 121.157 120.200 0.050 0.000 2.316 151 E HA 0.515 4.866 4.350 0.002 0.000 0.254 151 E C -2.629 173.993 176.600 0.035 0.000 0.902 151 E CA -2.028 54.397 56.400 0.042 0.000 0.801 151 E CB 1.968 31.678 29.700 0.016 0.000 1.270 151 E HN 0.414 nan 8.360 nan 0.000 0.414 152 P HA 0.190 nan 4.420 nan 0.000 0.275 152 P C 0.449 177.765 177.300 0.026 0.000 1.227 152 P CA 0.399 63.516 63.100 0.029 0.000 0.781 152 P CB 1.119 32.833 31.700 0.022 0.000 0.906 153 G N 2.381 111.197 108.800 0.028 0.000 2.356 153 G HA2 -0.263 3.698 3.960 0.002 0.000 0.296 153 G HA3 -0.263 3.698 3.960 0.002 0.000 0.296 153 G C 0.601 175.512 174.900 0.020 0.000 1.022 153 G CA 0.806 45.920 45.100 0.024 0.000 0.961 153 G HN 0.788 nan 8.290 nan 0.000 0.510 154 T N -4.796 109.770 114.554 0.020 0.000 2.964 154 T HA 0.452 4.803 4.350 0.002 0.000 0.250 154 T C 2.327 177.037 174.700 0.016 0.000 0.982 154 T CA 1.468 63.578 62.100 0.015 0.000 0.959 154 T CB 0.438 69.314 68.868 0.012 0.000 1.141 154 T HN 2.068 nan 8.240 nan 0.000 0.494 155 G N 2.054 110.868 108.800 0.023 0.000 2.155 155 G HA2 -0.264 3.697 3.960 0.002 0.000 0.257 155 G HA3 -0.264 3.697 3.960 0.002 0.000 0.257 155 G C -0.042 174.872 174.900 0.022 0.000 0.983 155 G CA 0.170 45.287 45.100 0.028 0.000 0.676 155 G HN 0.791 nan 8.290 nan 0.000 0.528 156 N N 0.264 118.972 118.700 0.014 0.000 2.439 156 N HA 0.415 5.156 4.740 0.002 0.000 0.249 156 N C 1.211 176.719 175.510 -0.003 0.000 1.003 156 N CA -0.758 52.294 53.050 0.004 0.000 0.942 156 N CB 0.768 39.254 38.487 -0.002 0.000 1.115 156 N HN 0.040 nan 8.380 nan 0.000 0.505 157 I N 4.504 125.072 120.570 -0.003 0.000 2.916 157 I HA -0.103 4.068 4.170 0.002 0.000 0.267 157 I C 1.864 177.956 176.117 -0.042 0.000 1.263 157 I CA 0.620 61.912 61.300 -0.013 0.000 1.471 157 I CB -0.177 37.820 38.000 -0.004 0.000 1.089 157 I HN 0.472 nan 8.210 nan 0.000 0.468 158 V N 0.404 120.291 119.914 -0.045 0.000 2.453 158 V HA -0.260 3.862 4.120 0.002 0.000 0.252 158 V C 2.353 178.371 176.094 -0.128 0.000 1.068 158 V CA 2.059 64.320 62.300 -0.065 0.000 1.070 158 V CB -0.336 31.459 31.823 -0.046 0.000 0.664 158 V HN 0.436 nan 8.190 nan 0.000 0.461 159 E N -0.085 120.017 120.200 -0.164 0.000 2.122 159 E HA 0.043 4.394 4.350 0.002 0.000 0.190 159 E C 2.292 178.566 176.600 -0.543 0.000 0.977 159 E CA 1.206 57.387 56.400 -0.366 0.000 0.820 159 E CB -0.637 28.908 29.700 -0.258 0.000 0.770 159 E HN 0.638 nan 8.360 nan 0.000 0.462 160 A N 1.278 123.961 122.820 -0.228 0.000 1.917 160 A HA -0.180 4.142 4.320 0.002 0.000 0.219 160 A C 2.595 180.117 177.584 -0.104 0.000 1.182 160 A CA 1.729 53.701 52.037 -0.108 0.000 0.633 160 A CB -0.828 18.164 19.000 -0.013 0.000 0.819 160 A HN 0.134 nan 8.150 nan 0.000 0.448 161 V N -0.047 119.804 119.914 -0.104 0.000 2.295 161 V HA -0.278 3.843 4.120 0.002 0.000 0.246 161 V C 2.667 178.717 176.094 -0.074 0.000 1.049 161 V CA 2.354 64.613 62.300 -0.068 0.000 1.024 161 V CB -0.799 30.992 31.823 -0.053 0.000 0.648 161 V HN 0.660 nan 8.190 nan 0.000 0.447 162 R N -0.689 119.723 120.500 -0.147 0.000 2.083 162 R HA -0.196 4.145 4.340 0.002 0.000 0.237 162 R C 2.303 178.608 176.300 0.008 0.000 1.137 162 R CA 2.309 58.350 56.100 -0.098 0.000 0.951 162 R CB -0.356 29.855 30.300 -0.148 0.000 0.851 162 R HN 0.710 nan 8.270 nan 0.000 0.434 163 H N -1.004 118.072 119.070 0.010 0.000 2.363 163 H HA -0.097 4.460 4.556 0.002 0.000 0.301 163 H C 2.055 177.390 175.328 0.012 0.000 1.074 163 H CA 1.223 57.278 56.048 0.011 0.000 1.354 163 H CB -0.025 29.746 29.762 0.015 0.000 1.397 163 H HN 0.149 nan 8.280 nan 0.000 0.516 164 M N 1.070 120.742 119.600 0.119 0.000 2.117 164 M HA -0.134 4.348 4.480 0.002 0.000 0.262 164 M C 1.995 178.320 176.300 0.042 0.000 1.065 164 M CA 1.535 56.874 55.300 0.064 0.000 1.114 164 M CB -0.053 32.564 32.600 0.028 0.000 1.361 164 M HN 0.014 nan 8.290 nan 0.000 0.408 165 R N -0.493 120.026 120.500 0.031 0.000 2.092 165 R HA -0.152 4.189 4.340 0.002 0.000 0.231 165 R C 2.250 178.569 176.300 0.032 0.000 1.119 165 R CA 1.476 57.589 56.100 0.022 0.000 0.970 165 R CB -0.443 29.865 30.300 0.012 0.000 0.864 165 R HN 0.268 nan 8.270 nan 0.000 0.440 166 K N 0.830 121.261 120.400 0.051 0.000 2.001 166 K HA -0.076 4.245 4.320 0.002 0.000 0.208 166 K C 1.932 178.555 176.600 0.038 0.000 1.048 166 K CA 1.280 57.596 56.287 0.049 0.000 0.932 166 K CB -0.509 32.035 32.500 0.073 0.000 0.715 166 K HN -0.093 nan 8.250 nan 0.000 0.437 167 V N 1.897 121.838 119.914 0.044 0.000 2.287 167 V HA -0.293 3.828 4.120 0.002 0.000 0.248 167 V C 1.965 178.073 176.094 0.023 0.000 1.053 167 V CA 2.216 64.535 62.300 0.031 0.000 1.027 167 V CB -0.742 31.102 31.823 0.036 0.000 0.646 167 V HN 0.390 nan 8.190 nan 0.000 0.447 168 N N 0.441 119.156 118.700 0.024 0.000 2.120 168 N HA -0.104 4.637 4.740 0.002 0.000 0.188 168 N C 1.829 177.348 175.510 0.015 0.000 1.024 168 N CA 1.678 54.738 53.050 0.017 0.000 0.852 168 N CB -0.560 37.934 38.487 0.013 0.000 1.003 168 N HN 0.505 nan 8.380 nan 0.000 0.424 169 A N 0.931 123.761 122.820 0.017 0.000 1.930 169 A HA -0.122 4.200 4.320 0.002 0.000 0.217 169 A C 2.121 179.713 177.584 0.013 0.000 1.175 169 A CA 1.118 53.164 52.037 0.015 0.000 0.627 169 A CB -0.458 18.551 19.000 0.016 0.000 0.815 169 A HN 0.320 nan 8.150 nan 0.000 0.443 170 Q N -0.561 119.247 119.800 0.014 0.000 2.167 170 Q HA -0.072 4.269 4.340 0.002 0.000 0.202 170 Q C 2.075 178.080 176.000 0.008 0.000 0.970 170 Q CA 1.406 57.216 55.803 0.011 0.000 0.855 170 Q CB -0.230 28.515 28.738 0.011 0.000 0.911 170 Q HN 0.497 nan 8.270 nan 0.000 0.438 171 V N 0.808 120.727 119.914 0.008 0.000 2.307 171 V HA -0.245 3.876 4.120 0.002 0.000 0.245 171 V C 2.151 178.248 176.094 0.004 0.000 1.045 171 V CA 1.678 63.981 62.300 0.004 0.000 1.024 171 V CB -0.452 31.375 31.823 0.006 0.000 0.651 171 V HN 0.287 nan 8.190 nan 0.000 0.449 172 R N 0.055 120.559 120.500 0.007 0.000 2.091 172 R HA -0.229 4.113 4.340 0.002 0.000 0.238 172 R C 2.446 178.750 176.300 0.006 0.000 1.136 172 R CA 1.915 58.020 56.100 0.007 0.000 0.959 172 R CB -0.366 29.939 30.300 0.009 0.000 0.856 172 R HN 0.459 nan 8.270 nan 0.000 0.437 173 K N 0.692 121.097 120.400 0.007 0.000 2.025 173 K HA -0.116 4.206 4.320 0.002 0.000 0.207 173 K C 2.001 178.605 176.600 0.006 0.000 1.049 173 K CA 1.343 57.635 56.287 0.008 0.000 0.933 173 K CB -0.000 32.505 32.500 0.010 0.000 0.714 173 K HN -0.019 nan 8.250 nan 0.000 0.438 174 V N 1.045 120.961 119.914 0.004 0.000 2.282 174 V HA -0.271 3.851 4.120 0.002 0.000 0.249 174 V C 2.346 178.437 176.094 -0.005 0.000 1.057 174 V CA 1.776 64.075 62.300 -0.002 0.000 1.032 174 V CB -0.308 31.509 31.823 -0.010 0.000 0.645 174 V HN 0.189 nan 8.190 nan 0.000 0.447 175 V N -0.010 119.902 119.914 -0.004 0.000 2.407 175 V HA -0.196 3.925 4.120 0.002 0.000 0.248 175 V C 2.474 178.568 176.094 0.000 0.000 1.055 175 V CA 1.983 64.280 62.300 -0.004 0.000 1.049 175 V CB -0.875 30.947 31.823 -0.002 0.000 0.662 175 V HN 0.577 nan 8.190 nan 0.000 0.455 176 A N 0.036 122.858 122.820 0.003 0.000 2.132 176 A HA 0.248 4.570 4.320 0.002 0.000 0.213 176 A C 1.325 178.914 177.584 0.007 0.000 1.154 176 A CA 0.296 52.336 52.037 0.006 0.000 0.753 176 A CB -0.257 18.747 19.000 0.007 0.000 0.826 176 A HN 0.623 nan 8.150 nan 0.000 0.469 177 M N -0.925 118.680 119.600 0.008 0.000 2.227 177 M HA 0.472 4.954 4.480 0.002 0.000 0.316 177 M C 0.337 176.646 176.300 0.015 0.000 1.144 177 M CA -0.230 55.078 55.300 0.012 0.000 1.121 177 M CB 0.509 33.118 32.600 0.015 0.000 1.440 177 M HN 0.059 nan 8.290 nan 0.000 0.473 178 S N 0.340 116.051 115.700 0.018 0.000 2.533 178 S HA 0.002 4.473 4.470 0.002 0.000 0.282 178 S C 0.902 175.520 174.600 0.029 0.000 1.304 178 S CA -0.090 58.123 58.200 0.021 0.000 1.063 178 S CB 0.473 63.684 63.200 0.020 0.000 0.881 178 S HN 0.964 nan 8.310 nan 0.000 0.493 179 E N 2.501 122.720 120.200 0.031 0.000 2.153 179 E HA -0.214 4.138 4.350 0.002 0.000 0.194 179 E C 1.080 177.723 176.600 0.072 0.000 0.988 179 E CA 1.681 58.107 56.400 0.045 0.000 0.811 179 E CB -0.166 29.558 29.700 0.039 0.000 0.746 179 E HN 0.940 nan 8.360 nan 0.000 0.466 180 D N 0.091 120.524 120.400 0.055 0.000 2.378 180 D HA -0.156 4.486 4.640 0.002 0.000 0.222 180 D C 0.864 177.195 176.300 0.051 0.000 0.980 180 D CA 0.716 54.748 54.000 0.053 0.000 0.907 180 D CB -0.237 40.583 40.800 0.033 0.000 0.899 180 D HN 0.358 nan 8.370 nan 0.000 0.527 181 E N -0.395 119.837 120.200 0.054 0.000 2.474 181 E HA 0.187 4.539 4.350 0.002 0.000 0.195 181 E C 1.832 178.476 176.600 0.073 0.000 1.039 181 E CA -0.266 56.163 56.400 0.049 0.000 0.881 181 E CB 0.333 30.054 29.700 0.034 0.000 0.970 181 E HN 0.272 nan 8.360 nan 0.000 0.486 182 L N 0.445 121.738 121.223 0.116 0.000 2.156 182 L HA -0.115 4.226 4.340 0.002 0.000 0.208 182 L C 2.392 179.415 176.870 0.255 0.000 1.095 182 L CA 0.616 55.554 54.840 0.163 0.000 0.770 182 L CB -0.089 42.066 42.059 0.160 0.000 0.914 182 L HN 0.281 nan 8.230 nan 0.000 0.439 183 M N -0.329 119.410 119.600 0.232 0.000 2.086 183 M HA -0.169 4.312 4.480 0.002 0.000 0.261 183 M C 2.145 178.483 176.300 0.062 0.000 1.067 183 M CA 2.082 57.435 55.300 0.089 0.000 1.116 183 M CB -0.673 31.838 32.600 -0.148 0.000 1.348 183 M HN 0.013 nan 8.290 nan 0.000 0.407 184 T N 0.038 114.618 114.554 0.043 0.000 2.720 184 T HA -0.176 4.175 4.350 0.002 0.000 0.268 184 T C 1.647 176.372 174.700 0.042 0.000 1.037 184 T CA 1.765 63.883 62.100 0.030 0.000 1.144 184 T CB -0.341 68.540 68.868 0.022 0.000 0.864 184 T HN 0.482 nan 8.240 nan 0.000 0.444 185 E N 1.561 121.795 120.200 0.058 0.000 2.031 185 E HA -0.063 4.288 4.350 0.002 0.000 0.193 185 E C 2.280 178.916 176.600 0.059 0.000 0.994 185 E CA 1.475 57.906 56.400 0.052 0.000 0.800 185 E CB -0.654 29.076 29.700 0.050 0.000 0.752 185 E HN 0.419 nan 8.360 nan 0.000 0.447 186 A N 0.922 123.802 122.820 0.099 0.000 1.908 186 A HA -0.257 4.065 4.320 0.002 0.000 0.218 186 A C 2.213 179.840 177.584 0.071 0.000 1.181 186 A CA 2.040 54.143 52.037 0.109 0.000 0.627 186 A CB -0.659 18.482 19.000 0.236 0.000 0.818 186 A HN 0.269 nan 8.150 nan 0.000 0.445 187 K N -0.527 119.907 120.400 0.057 0.000 2.026 187 K HA -0.235 4.086 4.320 0.002 0.000 0.208 187 K C 2.037 178.651 176.600 0.023 0.000 1.048 187 K CA 1.779 58.084 56.287 0.031 0.000 0.929 187 K CB -0.282 32.227 32.500 0.016 0.000 0.713 187 K HN 0.523 nan 8.250 nan 0.000 0.439 188 N N 0.448 119.162 118.700 0.024 0.000 2.069 188 N HA -0.147 4.594 4.740 0.002 0.000 0.191 188 N C 1.689 177.208 175.510 0.015 0.000 1.031 188 N CA 1.299 54.359 53.050 0.017 0.000 0.852 188 N CB -0.044 38.453 38.487 0.018 0.000 1.018 188 N HN 0.155 nan 8.380 nan 0.000 0.423 189 L N -1.123 120.112 121.223 0.019 0.000 2.313 189 L HA 0.167 4.508 4.340 0.002 0.000 0.214 189 L C 1.197 178.072 176.870 0.008 0.000 1.119 189 L CA 0.507 55.354 54.840 0.012 0.000 0.809 189 L CB -0.487 41.580 42.059 0.013 0.000 0.933 189 L HN 0.410 nan 8.230 nan 0.000 0.449 190 G N 0.648 109.457 108.800 0.015 0.000 2.246 190 G HA2 -0.228 3.733 3.960 0.002 0.000 0.273 190 G HA3 -0.228 3.733 3.960 0.002 0.000 0.273 190 G C 0.185 175.093 174.900 0.014 0.000 1.055 190 G CA 0.147 45.255 45.100 0.013 0.000 0.851 190 G HN 0.509 nan 8.290 nan 0.000 0.500 191 A N 0.170 123.005 122.820 0.025 0.000 2.301 191 A HA 0.808 5.129 4.320 0.002 0.000 0.312 191 A C -1.671 175.940 177.584 0.045 0.000 1.182 191 A CA -1.542 50.508 52.037 0.022 0.000 0.826 191 A CB 0.862 19.872 19.000 0.016 0.000 1.134 191 A HN 0.155 nan 8.150 nan 0.000 0.501 192 P HA -0.040 nan 4.420 nan 0.000 0.261 192 P C 0.164 177.506 177.300 0.071 0.000 1.183 192 P CA 0.362 63.495 63.100 0.056 0.000 0.761 192 P CB 0.151 31.868 31.700 0.028 0.000 0.785 193 Y N 4.575 124.875 120.300 -0.001 0.000 2.145 193 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 193 Y C 1.941 177.842 175.900 0.002 0.000 1.145 193 Y CA 1.831 59.931 58.100 0.001 0.000 1.148 193 Y CB -0.151 38.309 38.460 0.001 0.000 0.981 193 Y HN 0.311 nan 8.280 nan 0.000 0.507 194 E N -0.117 120.057 120.200 -0.043 0.000 2.153 194 E HA -0.171 4.180 4.350 0.002 0.000 0.194 194 E C 2.178 178.693 176.600 -0.143 0.000 0.988 194 E CA 0.870 57.199 56.400 -0.120 0.000 0.811 194 E CB -0.517 29.189 29.700 0.009 0.000 0.746 194 E HN 0.415 nan 8.360 nan 0.000 0.466 195 L N 0.433 121.603 121.223 -0.089 0.000 2.093 195 L HA -0.108 4.233 4.340 0.002 0.000 0.208 195 L C 2.273 179.081 176.870 -0.102 0.000 1.085 195 L CA 1.023 55.821 54.840 -0.070 0.000 0.755 195 L CB -0.723 41.316 42.059 -0.034 0.000 0.904 195 L HN 0.106 nan 8.230 nan 0.000 0.435 196 L N -1.331 119.806 121.223 -0.143 0.000 2.046 196 L HA -0.183 4.159 4.340 0.002 0.000 0.208 196 L C 2.303 179.051 176.870 -0.205 0.000 1.077 196 L CA 1.477 56.225 54.840 -0.152 0.000 0.747 196 L CB -0.724 41.251 42.059 -0.139 0.000 0.896 196 L HN 0.287 nan 8.230 nan 0.000 0.432 197 L N -0.946 120.066 121.223 -0.352 0.000 2.046 197 L HA -0.210 4.131 4.340 0.002 0.000 0.208 197 L C 2.465 179.242 176.870 -0.155 0.000 1.077 197 L CA 1.715 56.373 54.840 -0.304 0.000 0.747 197 L CB -0.792 40.995 42.059 -0.453 0.000 0.896 197 L HN 0.363 nan 8.230 nan 0.000 0.432 198 Q N -0.299 119.424 119.800 -0.129 0.000 2.170 198 Q HA -0.147 4.195 4.340 0.002 0.000 0.203 198 Q C 2.104 178.072 176.000 -0.053 0.000 0.976 198 Q CA 1.879 57.639 55.803 -0.071 0.000 0.858 198 Q CB -0.344 28.362 28.738 -0.053 0.000 0.907 198 Q HN 0.661 nan 8.270 nan 0.000 0.433 199 I N 0.013 120.548 120.570 -0.059 0.000 2.179 199 I HA -0.309 3.862 4.170 0.002 0.000 0.242 199 I C 2.323 178.419 176.117 -0.034 0.000 1.088 199 I CA 1.481 62.758 61.300 -0.038 0.000 1.357 199 I CB -0.286 37.692 38.000 -0.036 0.000 1.051 199 I HN 0.216 nan 8.210 nan 0.000 0.409 200 K N 1.357 121.729 120.400 -0.048 0.000 2.057 200 K HA -0.217 4.104 4.320 0.002 0.000 0.207 200 K C 2.101 178.685 176.600 -0.026 0.000 1.049 200 K CA 1.580 57.846 56.287 -0.035 0.000 0.931 200 K CB 0.024 32.498 32.500 -0.043 0.000 0.714 200 K HN 0.171 nan 8.250 nan 0.000 0.440 201 K N 0.152 120.533 120.400 -0.032 0.000 2.057 201 K HA -0.105 4.217 4.320 0.002 0.000 0.206 201 K C 1.641 178.233 176.600 -0.013 0.000 1.050 201 K CA 1.598 57.872 56.287 -0.021 0.000 0.935 201 K CB -0.006 32.480 32.500 -0.024 0.000 0.715 201 K HN 0.214 nan 8.250 nan 0.000 0.439 202 D N -0.638 119.753 120.400 -0.014 0.000 2.277 202 D HA -0.017 4.624 4.640 0.002 0.000 0.208 202 D C 1.074 177.372 176.300 -0.003 0.000 0.962 202 D CA 1.098 55.094 54.000 -0.006 0.000 0.865 202 D CB 0.162 40.959 40.800 -0.005 0.000 0.939 202 D HN 0.411 nan 8.370 nan 0.000 0.510 203 G N 1.145 109.942 108.800 -0.006 0.000 2.147 203 G HA2 -0.302 3.659 3.960 0.002 0.000 0.244 203 G HA3 -0.302 3.659 3.960 0.002 0.000 0.244 203 G C 0.141 175.042 174.900 0.001 0.000 1.005 203 G CA 0.763 45.861 45.100 -0.002 0.000 0.713 203 G HN 0.566 nan 8.290 nan 0.000 0.515 204 K N -1.619 118.780 120.400 -0.000 0.000 2.685 204 K HA 0.587 4.908 4.320 0.002 0.000 0.290 204 K C -0.277 176.325 176.600 0.004 0.000 1.018 204 K CA -1.389 54.901 56.287 0.004 0.000 0.860 204 K CB 0.623 33.129 32.500 0.009 0.000 1.498 204 K HN 0.148 nan 8.250 nan 0.000 0.390 205 L N 1.844 123.072 121.223 0.009 0.000 2.506 205 L HA 0.098 4.440 4.340 0.002 0.000 0.281 205 L C -1.190 175.690 176.870 0.016 0.000 1.228 205 L CA -1.201 53.646 54.840 0.012 0.000 0.850 205 L CB 0.416 42.488 42.059 0.021 0.000 1.110 205 L HN 0.689 nan 8.230 nan 0.000 0.496 206 P HA 0.008 nan 4.420 nan 0.000 0.245 206 P C -0.240 177.080 177.300 0.033 0.000 1.206 206 P CA 0.500 63.613 63.100 0.020 0.000 0.781 206 P CB 0.261 31.969 31.700 0.014 0.000 0.994 207 V N -3.846 116.092 119.914 0.040 0.000 3.001 207 V HA 0.513 4.634 4.120 0.002 0.000 0.314 207 V C 0.114 176.246 176.094 0.064 0.000 1.099 207 V CA -1.350 60.983 62.300 0.055 0.000 0.989 207 V CB 1.807 33.667 31.823 0.062 0.000 1.040 207 V HN -0.324 nan 8.190 nan 0.000 0.434 208 V N 2.496 122.455 119.914 0.075 0.000 2.872 208 V HA 0.249 4.370 4.120 0.002 0.000 0.307 208 V C 0.192 176.371 176.094 0.142 0.000 1.072 208 V CA 0.454 62.822 62.300 0.113 0.000 1.148 208 V CB 0.898 32.786 31.823 0.110 0.000 0.954 208 V HN 1.076 nan 8.190 nan 0.000 0.490 209 N N 3.188 122.013 118.700 0.209 0.000 2.549 209 N HA 0.408 5.149 4.740 0.002 0.000 0.281 209 N C -1.314 174.390 175.510 0.324 0.000 1.084 209 N CA -0.397 52.782 53.050 0.214 0.000 0.862 209 N CB 0.732 39.289 38.487 0.117 0.000 1.333 209 N HN 0.302 nan 8.380 nan 0.000 0.523 210 F N 1.260 121.253 119.950 0.073 0.000 2.403 210 F HA 0.710 5.238 4.527 0.002 0.000 0.326 210 F C 1.000 176.875 175.800 0.125 0.000 1.081 210 F CA -1.183 56.866 58.000 0.082 0.000 1.041 210 F CB 1.284 40.369 39.000 0.141 0.000 1.234 210 F HN 0.448 nan 8.300 nan 0.000 0.503 211 A N 1.394 124.335 122.820 0.202 0.000 2.331 211 A HA 0.802 5.123 4.320 0.002 0.000 0.283 211 A C -0.672 177.084 177.584 0.287 0.000 1.142 211 A CA 0.099 52.233 52.037 0.162 0.000 0.812 211 A CB 0.048 19.065 19.000 0.029 0.000 1.074 211 A HN 1.011 nan 8.150 nan 0.000 0.497 212 A N 0.910 123.866 122.820 0.227 0.000 2.572 212 A HA 0.818 5.139 4.320 0.002 0.000 0.295 212 A C 0.249 177.903 177.584 0.116 0.000 1.072 212 A CA -0.002 52.160 52.037 0.209 0.000 0.691 212 A CB 0.825 19.891 19.000 0.111 0.000 1.291 212 A HN 2.765 nan 8.150 nan 0.000 0.404 213 G N -0.491 108.367 108.800 0.097 0.000 2.799 213 G HA2 0.461 4.423 3.960 0.002 0.000 0.271 213 G HA3 0.461 4.423 3.960 0.002 0.000 0.271 213 G C 1.178 176.110 174.900 0.053 0.000 1.067 213 G CA 1.056 46.196 45.100 0.066 0.000 1.251 213 G HN 2.923 nan 8.290 nan 0.000 0.560 214 G N -1.701 107.133 108.800 0.057 0.000 2.273 214 G HA2 0.131 4.093 3.960 0.002 0.000 0.162 214 G HA3 0.131 4.093 3.960 0.002 0.000 0.162 214 G C 0.312 175.241 174.900 0.048 0.000 1.006 214 G CA 0.200 45.325 45.100 0.041 0.000 0.704 214 G HN 1.719 nan 8.290 nan 0.000 0.487 215 V N 1.761 121.713 119.914 0.064 0.000 2.403 215 V HA 0.496 4.618 4.120 0.002 0.000 0.265 215 V C 1.334 177.484 176.094 0.094 0.000 1.034 215 V CA 1.162 63.500 62.300 0.064 0.000 1.036 215 V CB 0.615 32.475 31.823 0.061 0.000 1.032 215 V HN 0.781 nan 8.190 nan 0.000 0.478 216 A N 4.165 127.043 122.820 0.098 0.000 2.259 216 A HA 0.387 4.708 4.320 0.002 0.000 0.213 216 A C 1.035 178.768 177.584 0.248 0.000 1.209 216 A CA 0.727 52.857 52.037 0.155 0.000 0.910 216 A CB 0.409 19.468 19.000 0.099 0.000 0.946 216 A HN 0.754 nan 8.150 nan 0.000 0.497 217 T N -5.146 109.489 114.554 0.135 0.000 2.896 217 T HA 0.543 4.895 4.350 0.002 0.000 0.297 217 T C -2.651 172.030 174.700 -0.031 0.000 1.108 217 T CA -1.588 60.567 62.100 0.092 0.000 1.004 217 T CB 1.832 70.749 68.868 0.081 0.000 1.159 217 T HN -0.165 nan 8.240 nan 0.000 0.499 218 P HA -0.023 nan 4.420 nan 0.000 0.216 218 P C 1.654 178.939 177.300 -0.025 0.000 1.150 218 P CA 1.558 64.594 63.100 -0.107 0.000 0.837 218 P CB -0.253 31.375 31.700 -0.120 0.000 0.786 219 A N -0.135 122.690 122.820 0.007 0.000 1.933 219 A HA -0.223 4.099 4.320 0.002 0.000 0.218 219 A C 1.961 179.562 177.584 0.030 0.000 1.175 219 A CA 2.006 54.065 52.037 0.037 0.000 0.628 219 A CB -1.342 17.681 19.000 0.038 0.000 0.814 219 A HN 0.097 nan 8.150 nan 0.000 0.444 220 D N 0.210 120.620 120.400 0.016 0.000 2.117 220 D HA -0.071 4.571 4.640 0.002 0.000 0.197 220 D C 2.266 178.561 176.300 -0.008 0.000 0.987 220 D CA 1.573 55.579 54.000 0.009 0.000 0.829 220 D CB -0.498 40.313 40.800 0.018 0.000 0.961 220 D HN 0.423 nan 8.370 nan 0.000 0.460 221 A N 1.136 123.943 122.820 -0.021 0.000 1.877 221 A HA -0.071 4.250 4.320 0.002 0.000 0.216 221 A C 2.334 179.882 177.584 -0.059 0.000 1.186 221 A CA 2.448 54.455 52.037 -0.051 0.000 0.620 221 A CB -0.846 18.113 19.000 -0.068 0.000 0.822 221 A HN 0.241 nan 8.150 nan 0.000 0.443 222 A N -0.609 122.213 122.820 0.003 0.000 1.933 222 A HA -0.020 4.301 4.320 0.002 0.000 0.218 222 A C 2.122 179.733 177.584 0.044 0.000 1.175 222 A CA 1.715 53.797 52.037 0.076 0.000 0.628 222 A CB -0.612 18.494 19.000 0.176 0.000 0.814 222 A HN 0.776 nan 8.150 nan 0.000 0.444 223 L N -1.060 120.182 121.223 0.031 0.000 2.042 223 L HA -0.169 4.172 4.340 0.002 0.000 0.210 223 L C 2.232 179.072 176.870 -0.051 0.000 1.076 223 L CA 2.127 56.978 54.840 0.017 0.000 0.749 223 L CB -0.500 41.567 42.059 0.012 0.000 0.893 223 L HN 0.276 nan 8.230 nan 0.000 0.432 224 M N -1.219 118.328 119.600 -0.088 0.000 2.159 224 M HA -0.144 4.337 4.480 0.002 0.000 0.263 224 M C 2.142 178.301 176.300 -0.234 0.000 1.063 224 M CA 1.521 56.746 55.300 -0.124 0.000 1.110 224 M CB -1.089 31.449 32.600 -0.103 0.000 1.374 224 M HN 0.294 nan 8.290 nan 0.000 0.411 225 M N -0.567 118.803 119.600 -0.383 0.000 2.175 225 M HA -0.158 4.323 4.480 0.002 0.000 0.264 225 M C 2.117 177.967 176.300 -0.750 0.000 1.063 225 M CA 1.480 56.321 55.300 -0.764 0.000 1.119 225 M CB -1.539 30.298 32.600 -1.272 0.000 1.377 225 M HN 0.264 nan 8.290 nan 0.000 0.415 226 Q N 0.938 120.512 119.800 -0.378 0.000 2.124 226 Q HA -0.038 4.303 4.340 0.002 0.000 0.202 226 Q C 1.712 177.694 176.000 -0.031 0.000 0.977 226 Q CA 1.409 57.202 55.803 -0.017 0.000 0.850 226 Q CB -0.398 28.437 28.738 0.161 0.000 0.901 226 Q HN 0.576 nan 8.270 nan 0.000 0.429 227 L N -1.459 119.719 121.223 -0.074 0.000 2.599 227 L HA 0.232 4.573 4.340 0.002 0.000 0.230 227 L C 1.047 177.880 176.870 -0.061 0.000 1.141 227 L CA 0.517 55.329 54.840 -0.046 0.000 0.877 227 L CB -0.080 41.957 42.059 -0.037 0.000 1.009 227 L HN 0.509 nan 8.230 nan 0.000 0.447 228 G N -0.563 108.168 108.800 -0.116 0.000 2.175 228 G HA2 -0.172 3.790 3.960 0.002 0.000 0.182 228 G HA3 -0.172 3.790 3.960 0.002 0.000 0.182 228 G C 0.372 175.194 174.900 -0.129 0.000 1.003 228 G CA -0.214 44.825 45.100 -0.102 0.000 0.666 228 G HN 0.417 nan 8.290 nan 0.000 0.506 229 A N 0.189 122.900 122.820 -0.182 0.000 2.466 229 A HA 0.512 4.833 4.320 0.002 0.000 0.238 229 A C 1.070 178.494 177.584 -0.266 0.000 1.074 229 A CA 0.852 52.777 52.037 -0.186 0.000 0.774 229 A CB 0.301 19.176 19.000 -0.209 0.000 1.015 229 A HN 0.156 nan 8.150 nan 0.000 0.498 230 D N 0.215 120.466 120.400 -0.248 0.000 2.340 230 D HA 0.330 4.972 4.640 0.002 0.000 0.220 230 D C 0.830 176.667 176.300 -0.772 0.000 1.039 230 D CA 1.615 55.443 54.000 -0.286 0.000 0.866 230 D CB 0.439 41.256 40.800 0.028 0.000 0.913 230 D HN 0.888 nan 8.370 nan 0.000 0.523 231 G N -0.938 107.147 108.800 -1.192 0.000 2.324 231 G HA2 0.288 4.249 3.960 0.002 0.000 0.293 231 G HA3 0.288 4.249 3.960 0.002 0.000 0.293 231 G C -1.962 172.191 174.900 -1.245 0.000 1.297 231 G CA -0.658 43.437 45.100 -1.676 0.000 0.853 231 G HN -0.044 nan 8.290 nan 0.000 0.535 232 V N 0.184 119.657 119.914 -0.735 0.000 2.623 232 V HA 0.622 4.743 4.120 0.002 0.000 0.304 232 V C -1.128 174.944 176.094 -0.037 0.000 1.054 232 V CA -0.615 61.568 62.300 -0.194 0.000 0.882 232 V CB 1.633 33.354 31.823 -0.171 0.000 1.002 232 V HN 0.622 nan 8.190 nan 0.000 0.424 233 F N 3.905 123.956 119.950 0.169 0.000 2.408 233 F HA 0.707 5.235 4.527 0.002 0.000 0.344 233 F C 0.200 176.051 175.800 0.086 0.000 1.112 233 F CA -0.456 57.625 58.000 0.135 0.000 1.096 233 F CB 1.798 40.868 39.000 0.117 0.000 1.129 233 F HN 0.161 nan 8.300 nan 0.000 0.486 234 V N 2.236 122.300 119.914 0.249 0.000 2.823 234 V HA 0.747 4.869 4.120 0.002 0.000 0.312 234 V C 0.316 176.525 176.094 0.191 0.000 1.072 234 V CA -0.860 61.549 62.300 0.182 0.000 0.937 234 V CB 1.731 33.629 31.823 0.125 0.000 1.013 234 V HN 0.892 nan 8.190 nan 0.000 0.430 235 G N 0.878 109.775 108.800 0.161 0.000 2.531 235 G HA2 0.382 4.344 3.960 0.002 0.000 0.281 235 G HA3 0.382 4.344 3.960 0.002 0.000 0.281 235 G C 0.866 175.866 174.900 0.167 0.000 1.382 235 G CA 0.092 45.283 45.100 0.151 0.000 1.045 235 G HN 0.643 nan 8.290 nan 0.000 0.533 236 S N -0.432 115.365 115.700 0.162 0.000 2.547 236 S HA -0.063 4.409 4.470 0.002 0.000 0.235 236 S C 2.444 177.138 174.600 0.157 0.000 0.980 236 S CA 0.981 59.313 58.200 0.220 0.000 0.941 236 S CB -0.345 62.947 63.200 0.153 0.000 0.763 236 S HN 0.813 nan 8.310 nan 0.000 0.532 237 G N 2.266 111.107 108.800 0.067 0.000 2.503 237 G HA2 -0.247 3.714 3.960 0.002 0.000 0.221 237 G HA3 -0.247 3.714 3.960 0.002 0.000 0.221 237 G C 1.254 176.052 174.900 -0.169 0.000 1.131 237 G CA 0.826 45.903 45.100 -0.039 0.000 0.756 237 G HN 0.530 nan 8.290 nan 0.000 0.572 238 I N -0.252 120.235 120.570 -0.139 0.000 2.145 238 I HA -0.230 3.941 4.170 0.002 0.000 0.244 238 I C 2.181 178.008 176.117 -0.484 0.000 1.075 238 I CA 1.266 62.376 61.300 -0.317 0.000 1.332 238 I CB -0.241 37.517 38.000 -0.403 0.000 1.033 238 I HN 0.142 nan 8.210 nan 0.000 0.410 239 F N 0.679 120.624 119.950 -0.010 0.000 2.780 239 F HA 0.023 4.551 4.527 0.003 0.000 0.299 239 F C 2.475 178.249 175.800 -0.043 0.000 1.146 239 F CA 0.845 58.837 58.000 -0.012 0.000 1.428 239 F CB -0.855 38.152 39.000 0.010 0.000 1.115 239 F HN -0.065 nan 8.300 nan 0.000 0.583 240 K N 0.493 120.903 120.400 0.017 0.000 2.296 240 K HA 0.065 4.386 4.320 0.002 0.000 0.200 240 K C 1.255 177.795 176.600 -0.099 0.000 1.048 240 K CA 0.865 57.132 56.287 -0.033 0.000 0.966 240 K CB -1.135 31.332 32.500 -0.055 0.000 0.754 240 K HN 0.362 nan 8.250 nan 0.000 0.466 241 S N 0.937 116.519 115.700 -0.198 0.000 2.600 241 S HA 0.110 4.582 4.470 0.002 0.000 0.265 241 S C 0.324 174.862 174.600 -0.104 0.000 1.325 241 S CA -0.098 57.963 58.200 -0.232 0.000 1.002 241 S CB 1.064 63.995 63.200 -0.448 0.000 0.921 241 S HN 0.368 nan 8.310 nan 0.000 0.554 242 D N 0.623 120.978 120.400 -0.075 0.000 2.221 242 D HA -0.054 4.588 4.640 0.002 0.000 0.204 242 D C 0.283 176.581 176.300 -0.003 0.000 0.982 242 D CA 1.308 55.292 54.000 -0.026 0.000 0.857 242 D CB -0.332 40.459 40.800 -0.015 0.000 0.934 242 D HN 0.588 nan 8.370 nan 0.000 0.475 243 N N -0.839 117.860 118.700 -0.002 0.000 2.725 243 N HA 0.130 4.871 4.740 0.002 0.000 0.248 243 N C -2.253 173.278 175.510 0.035 0.000 1.402 243 N CA -1.528 51.539 53.050 0.028 0.000 0.766 243 N CB 1.519 40.031 38.487 0.042 0.000 1.223 243 N HN -0.258 nan 8.380 nan 0.000 0.515 244 P HA -0.155 nan 4.420 nan 0.000 0.216 244 P C 1.110 178.394 177.300 -0.026 0.000 1.157 244 P CA 1.649 64.708 63.100 -0.068 0.000 0.880 244 P CB 0.381 32.082 31.700 0.001 0.000 0.791 245 A N -0.352 122.492 122.820 0.040 0.000 1.908 245 A HA -0.253 4.068 4.320 0.002 0.000 0.218 245 A C 2.297 179.901 177.584 0.034 0.000 1.181 245 A CA 2.024 54.089 52.037 0.046 0.000 0.627 245 A CB -1.199 17.838 19.000 0.061 0.000 0.818 245 A HN 0.143 nan 8.150 nan 0.000 0.445 246 K N -1.837 118.592 120.400 0.048 0.000 2.057 246 K HA -0.113 4.209 4.320 0.002 0.000 0.206 246 K C 1.821 178.448 176.600 0.045 0.000 1.050 246 K CA 1.373 57.685 56.287 0.042 0.000 0.935 246 K CB -0.289 32.242 32.500 0.053 0.000 0.715 246 K HN 0.388 nan 8.250 nan 0.000 0.439 247 F N 1.372 121.281 119.950 -0.068 0.000 2.134 247 F HA -0.150 4.378 4.527 0.002 0.000 0.299 247 F C 2.073 177.814 175.800 -0.097 0.000 1.097 247 F CA 1.543 59.493 58.000 -0.083 0.000 1.264 247 F CB -0.401 38.532 39.000 -0.110 0.000 1.001 247 F HN 0.095 nan 8.300 nan 0.000 0.479 248 A N 0.167 122.978 122.820 -0.014 0.000 1.908 248 A HA -0.241 4.080 4.320 0.002 0.000 0.218 248 A C 2.198 179.719 177.584 -0.105 0.000 1.181 248 A CA 2.065 54.051 52.037 -0.085 0.000 0.627 248 A CB -0.703 18.254 19.000 -0.072 0.000 0.818 248 A HN 0.453 nan 8.150 nan 0.000 0.445 249 K N -0.204 120.153 120.400 -0.072 0.000 2.097 249 K HA -0.012 4.309 4.320 0.002 0.000 0.206 249 K C 2.276 178.819 176.600 -0.095 0.000 1.049 249 K CA 1.100 57.351 56.287 -0.060 0.000 0.933 249 K CB -0.342 32.141 32.500 -0.028 0.000 0.717 249 K HN 0.446 nan 8.250 nan 0.000 0.442 250 A N 1.609 124.338 122.820 -0.152 0.000 1.877 250 A HA -0.172 4.149 4.320 0.002 0.000 0.216 250 A C 2.070 179.526 177.584 -0.213 0.000 1.186 250 A CA 1.335 53.261 52.037 -0.185 0.000 0.620 250 A CB -0.518 18.326 19.000 -0.260 0.000 0.822 250 A HN 0.100 nan 8.150 nan 0.000 0.443 251 I N -0.038 120.346 120.570 -0.310 0.000 2.163 251 I HA -0.193 3.978 4.170 0.002 0.000 0.243 251 I C 2.531 178.567 176.117 -0.136 0.000 1.085 251 I CA 1.260 62.414 61.300 -0.242 0.000 1.347 251 I CB -1.447 36.399 38.000 -0.257 0.000 1.044 251 I HN 0.138 nan 8.210 nan 0.000 0.408 252 V N 0.888 120.735 119.914 -0.111 0.000 2.343 252 V HA -0.250 3.872 4.120 0.002 0.000 0.247 252 V C 2.479 178.534 176.094 -0.066 0.000 1.051 252 V CA 1.695 63.948 62.300 -0.079 0.000 1.036 252 V CB -0.606 31.183 31.823 -0.056 0.000 0.654 252 V HN 0.438 nan 8.190 nan 0.000 0.451 253 E N 0.134 120.307 120.200 -0.044 0.000 2.072 253 E HA -0.146 4.206 4.350 0.002 0.000 0.191 253 E C 2.330 178.950 176.600 0.034 0.000 0.985 253 E CA 1.204 57.616 56.400 0.019 0.000 0.801 253 E CB -0.315 29.407 29.700 0.036 0.000 0.750 253 E HN 0.589 nan 8.360 nan 0.000 0.452 254 A N 0.895 123.712 122.820 -0.005 0.000 1.972 254 A HA -0.154 4.167 4.320 0.002 0.000 0.219 254 A C 2.320 179.929 177.584 0.041 0.000 1.169 254 A CA 1.691 53.739 52.037 0.019 0.000 0.635 254 A CB -0.686 18.305 19.000 -0.015 0.000 0.810 254 A HN 0.156 nan 8.150 nan 0.000 0.446 255 T N -0.301 114.241 114.554 -0.020 0.000 2.777 255 T HA -0.095 4.256 4.350 0.002 0.000 0.266 255 T C 2.033 176.739 174.700 0.009 0.000 1.040 255 T CA 1.894 63.969 62.100 -0.041 0.000 1.141 255 T CB -0.459 68.340 68.868 -0.116 0.000 0.868 255 T HN 0.560 nan 8.240 nan 0.000 0.444 256 T N 0.997 115.499 114.554 -0.086 0.000 2.737 256 T HA -0.079 4.272 4.350 0.002 0.000 0.265 256 T C 0.829 175.347 174.700 -0.303 0.000 1.038 256 T CA 0.948 62.903 62.100 -0.243 0.000 1.144 256 T CB -0.199 68.379 68.868 -0.484 0.000 0.866 256 T HN 0.437 nan 8.240 nan 0.000 0.434 257 H N 1.214 120.280 119.070 -0.008 0.000 2.423 257 H HA 0.230 4.787 4.556 0.002 0.000 0.227 257 H C 0.513 175.754 175.328 -0.145 0.000 1.596 257 H CA -0.732 55.239 56.048 -0.128 0.000 1.207 257 H CB -0.633 29.052 29.762 -0.128 0.000 1.595 257 H HN 0.500 nan 8.280 nan 0.000 0.534 258 F N 0.285 120.194 119.950 -0.068 0.000 2.771 258 F HA 0.029 4.557 4.527 0.002 0.000 0.299 258 F C 1.517 177.245 175.800 -0.120 0.000 1.177 258 F CA 0.563 58.520 58.000 -0.071 0.000 1.450 258 F CB -0.027 38.936 39.000 -0.062 0.000 1.114 258 F HN 0.077 nan 8.300 nan 0.000 0.587 259 T N -4.144 110.079 114.554 -0.551 0.000 3.085 259 T HA 0.111 4.462 4.350 0.002 0.000 0.264 259 T C 0.193 174.272 174.700 -1.036 0.000 1.019 259 T CA -0.300 61.344 62.100 -0.759 0.000 0.910 259 T CB -0.421 68.112 68.868 -0.559 0.000 1.059 259 T HN 0.167 nan 8.240 nan 0.000 0.542 260 D N 1.092 121.126 120.400 -0.610 0.000 2.453 260 D HA 0.176 4.818 4.640 0.002 0.000 0.223 260 D C 0.080 176.176 176.300 -0.339 0.000 1.183 260 D CA -0.667 53.068 54.000 -0.441 0.000 0.933 260 D CB 0.125 40.779 40.800 -0.243 0.000 1.038 260 D HN 0.256 nan 8.370 nan 0.000 0.513 261 Y N 2.191 122.472 120.300 -0.032 0.000 2.337 261 Y HA -0.041 4.511 4.550 0.003 0.000 0.293 261 Y C 2.291 178.178 175.900 -0.022 0.000 1.123 261 Y CA 0.414 58.503 58.100 -0.018 0.000 1.201 261 Y CB -0.031 38.420 38.460 -0.015 0.000 1.011 261 Y HN 0.229 nan 8.280 nan 0.000 0.545 262 K N 0.091 120.534 120.400 0.071 0.000 2.026 262 K HA -0.158 4.164 4.320 0.002 0.000 0.208 262 K C 2.134 178.735 176.600 0.001 0.000 1.048 262 K CA 1.008 57.312 56.287 0.029 0.000 0.929 262 K CB -0.954 31.545 32.500 -0.002 0.000 0.713 262 K HN 0.286 nan 8.250 nan 0.000 0.439 263 L N 1.738 122.940 121.223 -0.035 0.000 1.989 263 L HA -0.138 4.204 4.340 0.002 0.000 0.211 263 L C 2.172 179.036 176.870 -0.011 0.000 1.071 263 L CA 1.493 56.307 54.840 -0.044 0.000 0.749 263 L CB -0.485 41.521 42.059 -0.089 0.000 0.890 263 L HN 0.082 nan 8.230 nan 0.000 0.431 264 I N -0.352 120.225 120.570 0.011 0.000 2.264 264 I HA -0.312 3.859 4.170 0.002 0.000 0.248 264 I C 2.611 178.749 176.117 0.036 0.000 1.111 264 I CA 1.145 62.467 61.300 0.036 0.000 1.382 264 I CB -0.725 37.329 38.000 0.091 0.000 1.060 264 I HN 0.401 nan 8.210 nan 0.000 0.418 265 A N 0.558 123.407 122.820 0.047 0.000 1.883 265 A HA -0.221 4.101 4.320 0.002 0.000 0.217 265 A C 2.261 179.855 177.584 0.018 0.000 1.186 265 A CA 1.665 53.723 52.037 0.035 0.000 0.624 265 A CB -0.457 18.566 19.000 0.038 0.000 0.822 265 A HN 0.348 nan 8.150 nan 0.000 0.444 266 E N 0.144 120.349 120.200 0.008 0.000 2.077 266 E HA -0.144 4.207 4.350 0.002 0.000 0.193 266 E C 2.029 178.628 176.600 -0.002 0.000 0.989 266 E CA 1.053 57.453 56.400 0.001 0.000 0.800 266 E CB -0.520 29.175 29.700 -0.008 0.000 0.746 266 E HN 0.697 nan 8.360 nan 0.000 0.452 267 L N 0.884 122.102 121.223 -0.010 0.000 2.265 267 L HA -0.101 4.240 4.340 0.002 0.000 0.215 267 L C 2.096 178.953 176.870 -0.021 0.000 1.117 267 L CA 0.724 55.548 54.840 -0.026 0.000 0.782 267 L CB -0.229 41.804 42.059 -0.044 0.000 0.914 267 L HN -0.039 nan 8.230 nan 0.000 0.441 268 S N -1.045 114.655 115.700 0.000 0.000 2.603 268 S HA 0.038 4.509 4.470 0.002 0.000 0.220 268 S C 0.608 175.228 174.600 0.034 0.000 0.967 268 S CA 0.357 58.567 58.200 0.017 0.000 0.920 268 S CB -0.106 63.108 63.200 0.024 0.000 0.773 268 S HN 0.316 nan 8.310 nan 0.000 0.529 269 K N 1.833 122.249 120.400 0.027 0.000 2.205 269 K HA 0.454 4.776 4.320 0.002 0.000 0.279 269 K C 0.507 177.134 176.600 0.045 0.000 1.027 269 K CA 0.416 56.722 56.287 0.032 0.000 0.932 269 K CB 0.462 32.974 32.500 0.021 0.000 1.032 269 K HN 0.137 nan 8.250 nan 0.000 0.466 270 E N 2.121 122.348 120.200 0.045 0.000 2.287 270 E HA -0.144 4.208 4.350 0.002 0.000 0.229 270 E C 0.076 176.721 176.600 0.074 0.000 1.194 270 E CA 0.619 57.047 56.400 0.046 0.000 0.704 270 E CB -2.198 27.523 29.700 0.034 0.000 1.216 270 E HN 0.446 nan 8.360 nan 0.000 0.381 271 L N -0.411 120.872 121.223 0.100 0.000 2.554 271 L HA 0.494 4.836 4.340 0.002 0.000 0.226 271 L C 1.859 178.766 176.870 0.061 0.000 1.137 271 L CA 2.207 57.158 54.840 0.186 0.000 0.863 271 L CB -0.719 41.503 42.059 0.272 0.000 0.985 271 L HN 1.733 nan 8.230 nan 0.000 0.451 272 G N 0.000 108.806 108.800 0.011 0.000 5.446 272 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 272 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 272 G CA 0.000 45.075 45.100 -0.043 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925