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_A 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 KLIAELSK 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 52.040 52.037 0.004 0.000 0.836 2 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 Q N 0.961 120.765 119.800 0.005 0.000 2.285 3 Q HA 0.697 5.037 4.340 0.000 0.000 0.269 3 Q C -0.257 175.747 176.000 0.007 0.000 1.030 3 Q CA -0.678 55.129 55.803 0.006 0.000 0.788 3 Q CB 2.063 30.805 28.738 0.007 0.000 1.266 3 Q HN 0.940 nan 8.270 nan 0.000 0.438 4 T N -1.952 112.605 114.554 0.006 0.000 2.912 4 T HA 0.629 4.979 4.350 0.000 0.000 0.280 4 T C 1.016 175.721 174.700 0.009 0.000 0.989 4 T CA 0.055 62.159 62.100 0.006 0.000 0.995 4 T CB 1.265 70.135 68.868 0.004 0.000 1.077 4 T HN 1.218 nan 8.240 nan 0.000 0.531 5 G N 0.986 109.792 108.800 0.009 0.000 2.168 5 G HA2 -0.246 3.715 3.960 0.000 0.000 0.257 5 G HA3 -0.246 3.715 3.960 0.000 0.000 0.257 5 G C 0.255 175.167 174.900 0.021 0.000 0.997 5 G CA 0.572 45.682 45.100 0.016 0.000 0.708 5 G HN 1.567 nan 8.290 nan 0.000 0.520 6 T N -2.660 111.904 114.554 0.017 0.000 2.899 6 T HA 0.528 4.878 4.350 0.000 0.000 0.295 6 T C 1.278 175.992 174.700 0.025 0.000 1.033 6 T CA 0.602 62.714 62.100 0.020 0.000 1.084 6 T CB 1.878 70.757 68.868 0.018 0.000 0.979 6 T HN 0.427 nan 8.240 nan 0.000 0.532 7 E N 1.316 121.533 120.200 0.028 0.000 2.086 7 E HA -0.301 4.049 4.350 0.000 0.000 0.200 7 E C 2.210 178.831 176.600 0.036 0.000 1.012 7 E CA 1.323 57.743 56.400 0.033 0.000 0.812 7 E CB -0.123 29.595 29.700 0.030 0.000 0.743 7 E HN 0.745 nan 8.360 nan 0.000 0.453 8 R N 0.213 120.731 120.500 0.031 0.000 2.096 8 R HA -0.113 4.227 4.340 0.000 0.000 0.235 8 R C 2.246 178.568 176.300 0.036 0.000 1.127 8 R CA 1.345 57.464 56.100 0.032 0.000 0.968 8 R CB -0.100 30.215 30.300 0.026 0.000 0.861 8 R HN 0.176 nan 8.270 nan 0.000 0.440 9 V N 1.316 121.248 119.914 0.030 0.000 2.379 9 V HA -0.197 3.923 4.120 0.000 0.000 0.245 9 V C 2.138 178.253 176.094 0.034 0.000 1.044 9 V CA 1.828 64.145 62.300 0.029 0.000 1.036 9 V CB -0.280 31.554 31.823 0.018 0.000 0.664 9 V HN 0.365 nan 8.190 nan 0.000 0.453 10 K N -0.202 120.214 120.400 0.026 0.000 2.026 10 K HA -0.130 4.190 4.320 0.000 0.000 0.208 10 K C 2.337 178.996 176.600 0.097 0.000 1.048 10 K CA 1.401 57.694 56.287 0.009 0.000 0.929 10 K CB -0.226 32.272 32.500 -0.003 0.000 0.713 10 K HN 0.372 nan 8.250 nan 0.000 0.439 11 R N 0.034 120.593 120.500 0.098 0.000 2.115 11 R HA -0.032 4.308 4.340 0.000 0.000 0.226 11 R C 2.505 178.869 176.300 0.107 0.000 1.100 11 R CA 1.046 57.219 56.100 0.121 0.000 0.980 11 R CB -0.397 29.953 30.300 0.082 0.000 0.875 11 R HN 0.302 nan 8.270 nan 0.000 0.445 12 G N 1.514 110.363 108.800 0.082 0.000 2.440 12 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 12 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 12 G C 1.402 176.349 174.900 0.079 0.000 1.154 12 G CA 1.000 46.141 45.100 0.067 0.000 0.767 12 G HN 0.210 nan 8.290 nan 0.000 0.552 13 M N 1.643 121.314 119.600 0.117 0.000 2.117 13 M HA 0.159 4.639 4.480 0.000 0.000 0.262 13 M C 2.618 178.982 176.300 0.106 0.000 1.065 13 M CA 1.828 57.215 55.300 0.146 0.000 1.114 13 M CB -0.456 32.288 32.600 0.240 0.000 1.361 13 M HN 0.204 nan 8.290 nan 0.000 0.408 14 A N -0.125 122.764 122.820 0.114 0.000 1.902 14 A HA -0.144 4.176 4.320 0.000 0.000 0.217 14 A C 2.017 179.588 177.584 -0.022 0.000 1.181 14 A CA 1.815 53.795 52.037 -0.094 0.000 0.623 14 A CB -0.856 18.086 19.000 -0.097 0.000 0.818 14 A HN 0.609 nan 8.150 nan 0.000 0.443 15 E N -0.322 119.900 120.200 0.037 0.000 2.118 15 E HA -0.180 4.170 4.350 0.000 0.000 0.195 15 E C 1.790 178.418 176.600 0.047 0.000 0.992 15 E CA 1.121 57.551 56.400 0.050 0.000 0.804 15 E CB -0.388 29.341 29.700 0.048 0.000 0.741 15 E HN 0.517 nan 8.360 nan 0.000 0.458 16 M N 0.446 120.067 119.600 0.036 0.000 2.630 16 M HA -0.049 4.431 4.480 0.000 0.000 0.254 16 M C 1.575 177.892 176.300 0.029 0.000 1.092 16 M CA 0.887 56.206 55.300 0.031 0.000 1.087 16 M CB -0.305 32.313 32.600 0.029 0.000 1.453 16 M HN 0.007 nan 8.290 nan 0.000 0.509 17 Q N 0.299 120.117 119.800 0.030 0.000 2.408 17 Q HA 0.116 4.456 4.340 0.000 0.000 0.205 17 Q C 0.305 176.426 176.000 0.203 0.000 0.919 17 Q CA 0.218 56.059 55.803 0.063 0.000 0.932 17 Q CB 0.346 29.037 28.738 -0.079 0.000 1.058 17 Q HN 0.483 nan 8.270 nan 0.000 0.517 18 K N 0.249 120.749 120.400 0.166 0.000 2.469 18 K HA 0.084 4.404 4.320 0.000 0.000 0.274 18 K C 0.860 177.455 176.600 -0.010 0.000 0.983 18 K CA 0.893 57.249 56.287 0.115 0.000 0.974 18 K CB 0.186 32.731 32.500 0.075 0.000 0.913 18 K HN 0.336 nan 8.250 nan 0.000 0.493 19 G N 1.170 109.891 108.800 -0.131 0.000 2.162 19 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 19 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 19 G C 0.359 175.169 174.900 -0.150 0.000 0.976 19 G CA 0.161 45.176 45.100 -0.142 0.000 0.655 19 G HN 0.881 nan 8.290 nan 0.000 0.533 20 G N -1.778 106.927 108.800 -0.157 0.000 2.667 20 G HA2 0.753 4.713 3.960 0.000 0.000 0.310 20 G HA3 0.753 4.713 3.960 0.000 0.000 0.310 20 G C -0.787 174.024 174.900 -0.149 0.000 1.259 20 G CA -0.147 44.889 45.100 -0.108 0.000 1.019 20 G HN 0.934 nan 8.290 nan 0.000 0.496 21 V N 0.554 120.417 119.914 -0.085 0.000 2.448 21 V HA 0.431 4.551 4.120 0.000 0.000 0.295 21 V C -0.315 175.747 176.094 -0.052 0.000 1.025 21 V CA -0.471 61.782 62.300 -0.077 0.000 0.859 21 V CB 1.341 33.133 31.823 -0.052 0.000 0.988 21 V HN 0.528 nan 8.190 nan 0.000 0.431 22 I N 5.498 126.007 120.570 -0.102 0.000 2.377 22 I HA 0.508 4.678 4.170 0.000 0.000 0.293 22 I C -0.194 175.953 176.117 0.050 0.000 0.987 22 I CA -0.244 60.996 61.300 -0.100 0.000 1.185 22 I CB 1.586 39.342 38.000 -0.407 0.000 1.341 22 I HN 0.435 nan 8.210 nan 0.000 0.455 23 M N 4.660 124.325 119.600 0.109 0.000 2.311 23 M HA 0.341 4.821 4.480 0.000 0.000 0.325 23 M C -1.140 175.284 176.300 0.206 0.000 1.061 23 M CA -0.917 54.489 55.300 0.176 0.000 0.957 23 M CB 1.726 34.441 32.600 0.191 0.000 1.646 23 M HN 0.357 nan 8.290 nan 0.000 0.434 24 D N 2.991 123.524 120.400 0.223 0.000 2.417 24 D HA 0.313 4.953 4.640 0.000 0.000 0.250 24 D C -0.517 175.894 176.300 0.184 0.000 1.166 24 D CA 0.263 54.373 54.000 0.183 0.000 0.881 24 D CB 0.781 41.678 40.800 0.161 0.000 1.164 24 D HN 0.393 nan 8.370 nan 0.000 0.467 25 V N 0.172 120.131 119.914 0.075 0.000 2.925 25 V HA 0.520 4.640 4.120 0.000 0.000 0.311 25 V C 0.610 176.657 176.094 -0.080 0.000 1.104 25 V CA -0.877 61.387 62.300 -0.060 0.000 0.954 25 V CB 1.829 33.611 31.823 -0.068 0.000 1.022 25 V HN 0.530 nan 8.190 nan 0.000 0.427 26 I N -0.370 120.108 120.570 -0.153 0.000 4.181 26 I HA 0.543 4.713 4.170 0.000 0.000 0.331 26 I C 0.298 176.355 176.117 -0.100 0.000 1.312 26 I CA 0.220 61.459 61.300 -0.101 0.000 1.146 26 I CB 0.199 38.145 38.000 -0.090 0.000 1.074 26 I HN 0.872 nan 8.210 nan 0.000 0.402 27 N N 0.473 119.093 118.700 -0.133 0.000 3.106 27 N HA 0.475 5.215 4.740 0.000 0.000 0.253 27 N C 0.270 175.721 175.510 -0.099 0.000 1.506 27 N CA -0.206 52.784 53.050 -0.099 0.000 0.876 27 N CB 0.958 39.386 38.487 -0.097 0.000 1.452 27 N HN -0.125 nan 8.380 nan 0.000 0.542 28 A N -0.486 122.294 122.820 -0.066 0.000 2.014 28 A HA -0.010 4.310 4.320 0.000 0.000 0.218 28 A C 1.409 178.964 177.584 -0.049 0.000 1.163 28 A CA 1.338 53.348 52.037 -0.046 0.000 0.652 28 A CB -0.841 18.142 19.000 -0.028 0.000 0.808 28 A HN 0.752 nan 8.150 nan 0.000 0.449 29 E N 0.206 120.368 120.200 -0.064 0.000 2.051 29 E HA -0.193 4.157 4.350 0.000 0.000 0.192 29 E C 2.193 178.748 176.600 -0.075 0.000 0.991 29 E CA 1.587 57.956 56.400 -0.052 0.000 0.799 29 E CB -0.296 29.374 29.700 -0.050 0.000 0.748 29 E HN 0.719 nan 8.360 nan 0.000 0.449 30 Q N 0.116 119.789 119.800 -0.213 0.000 2.050 30 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 30 Q C 2.334 178.259 176.000 -0.124 0.000 0.980 30 Q CA 1.325 56.868 55.803 -0.433 0.000 0.840 30 Q CB -0.289 27.863 28.738 -0.976 0.000 0.898 30 Q HN 0.320 nan 8.270 nan 0.000 0.424 31 A N 1.489 124.256 122.820 -0.088 0.000 1.948 31 A HA -0.263 4.057 4.320 0.000 0.000 0.220 31 A C 1.942 179.554 177.584 0.048 0.000 1.177 31 A CA 1.783 53.823 52.037 0.005 0.000 0.636 31 A CB -0.357 18.637 19.000 -0.010 0.000 0.815 31 A HN 0.202 nan 8.150 nan 0.000 0.449 32 K N -0.680 119.741 120.400 0.035 0.000 2.057 32 K HA 0.004 4.324 4.320 0.000 0.000 0.206 32 K C 1.779 178.428 176.600 0.082 0.000 1.050 32 K CA 1.417 57.733 56.287 0.048 0.000 0.935 32 K CB -0.319 32.200 32.500 0.033 0.000 0.715 32 K HN 0.531 nan 8.250 nan 0.000 0.439 33 I N 0.922 121.567 120.570 0.126 0.000 2.208 33 I HA -0.317 3.853 4.170 0.000 0.000 0.245 33 I C 2.418 178.640 176.117 0.175 0.000 1.097 33 I CA 1.203 62.609 61.300 0.177 0.000 1.363 33 I CB -0.309 37.877 38.000 0.310 0.000 1.051 33 I HN 0.183 nan 8.210 nan 0.000 0.413 34 A N 0.148 123.100 122.820 0.220 0.000 1.877 34 A HA -0.269 4.052 4.320 0.000 0.000 0.216 34 A C 2.308 179.950 177.584 0.097 0.000 1.186 34 A CA 1.922 54.065 52.037 0.177 0.000 0.620 34 A CB -0.687 18.441 19.000 0.212 0.000 0.822 34 A HN 0.471 nan 8.150 nan 0.000 0.443 35 E N 0.087 120.335 120.200 0.080 0.000 2.058 35 E HA -0.277 4.073 4.350 0.000 0.000 0.194 35 E C 2.050 178.676 176.600 0.043 0.000 0.997 35 E CA 1.632 58.063 56.400 0.051 0.000 0.801 35 E CB -0.204 29.521 29.700 0.042 0.000 0.746 35 E HN 0.846 nan 8.360 nan 0.000 0.450 36 E N -0.151 120.079 120.200 0.049 0.000 2.274 36 E HA -0.113 4.237 4.350 0.000 0.000 0.194 36 E C 1.791 178.412 176.600 0.036 0.000 0.996 36 E CA 0.844 57.267 56.400 0.040 0.000 0.840 36 E CB -0.091 29.634 29.700 0.041 0.000 0.772 36 E HN 0.258 nan 8.360 nan 0.000 0.491 37 A N 1.034 123.880 122.820 0.043 0.000 2.119 37 A HA 0.208 4.528 4.320 0.000 0.000 0.217 37 A C 1.950 179.544 177.584 0.016 0.000 1.153 37 A CA 1.014 53.068 52.037 0.028 0.000 0.692 37 A CB -0.501 18.517 19.000 0.029 0.000 0.799 37 A HN 0.631 nan 8.150 nan 0.000 0.458 38 G N -2.452 106.360 108.800 0.020 0.000 2.143 38 G HA2 0.201 4.161 3.960 0.000 0.000 0.175 38 G HA3 0.201 4.161 3.960 0.000 0.000 0.175 38 G C 0.339 175.242 174.900 0.005 0.000 1.004 38 G CA 0.118 45.223 45.100 0.009 0.000 0.671 38 G HN 1.495 nan 8.290 nan 0.000 0.512 39 A N -0.009 122.821 122.820 0.017 0.000 2.520 39 A HA 0.591 4.911 4.320 0.000 0.000 0.235 39 A C 1.826 179.414 177.584 0.007 0.000 1.065 39 A CA 0.869 52.915 52.037 0.015 0.000 0.764 39 A CB 0.592 19.617 19.000 0.041 0.000 1.002 39 A HN 1.631 nan 8.150 nan 0.000 0.502 40 V N -1.059 118.852 119.914 -0.005 0.000 3.506 40 V HA 0.548 4.668 4.120 0.000 0.000 0.263 40 V C 0.724 176.810 176.094 -0.013 0.000 1.203 40 V CA 1.059 63.355 62.300 -0.007 0.000 1.133 40 V CB -1.451 30.370 31.823 -0.004 0.000 0.802 40 V HN 1.826 nan 8.190 nan 0.000 0.459 41 A N -0.063 122.748 122.820 -0.015 0.000 2.586 41 A HA 0.791 5.111 4.320 0.000 0.000 0.290 41 A C -0.927 176.670 177.584 0.020 0.000 1.086 41 A CA 0.024 52.057 52.037 -0.007 0.000 0.665 41 A CB 1.640 20.613 19.000 -0.045 0.000 1.279 41 A HN 1.327 nan 8.150 nan 0.000 0.423 42 V N -1.923 118.016 119.914 0.041 0.000 2.769 42 V HA 0.892 5.012 4.120 0.000 0.000 0.312 42 V C -0.422 175.722 176.094 0.083 0.000 1.061 42 V CA -0.758 61.584 62.300 0.070 0.000 0.931 42 V CB 1.692 33.554 31.823 0.065 0.000 1.010 42 V HN 1.213 nan 8.190 nan 0.000 0.433 43 M N 4.393 124.061 119.600 0.114 0.000 2.047 43 M HA 0.786 5.266 4.480 0.000 0.000 0.342 43 M C 0.018 176.360 176.300 0.070 0.000 1.058 43 M CA -0.553 54.815 55.300 0.114 0.000 0.991 43 M CB 0.333 33.035 32.600 0.171 0.000 1.474 43 M HN 1.157 nan 8.290 nan 0.000 0.419 44 A N 6.504 129.349 122.820 0.041 0.000 2.409 44 A HA 0.650 4.970 4.320 0.000 0.000 0.267 44 A C -0.924 176.665 177.584 0.009 0.000 1.127 44 A CA -0.331 51.715 52.037 0.015 0.000 0.795 44 A CB -0.040 18.963 19.000 0.004 0.000 1.061 44 A HN 0.914 nan 8.150 nan 0.000 0.502 45 L N 1.604 122.827 121.223 0.001 0.000 2.354 45 L HA 0.396 4.736 4.340 0.000 0.000 0.264 45 L C 1.201 178.062 176.870 -0.014 0.000 1.008 45 L CA -0.436 54.403 54.840 -0.002 0.000 0.819 45 L CB 2.146 44.209 42.059 0.007 0.000 1.339 45 L HN 1.038 nan 8.230 nan 0.000 0.420 46 E N 0.576 120.768 120.200 -0.014 0.000 2.038 46 E HA 0.045 4.395 4.350 0.000 0.000 0.190 46 E C 0.098 176.688 176.600 -0.017 0.000 0.967 46 E CA 0.513 56.902 56.400 -0.018 0.000 0.816 46 E CB 0.627 30.317 29.700 -0.017 0.000 0.784 46 E HN 0.385 nan 8.360 nan 0.000 0.456 47 R N -0.609 119.885 120.500 -0.011 0.000 2.888 47 R HA 0.471 4.811 4.340 0.000 0.000 0.264 47 R C -1.004 175.295 176.300 -0.001 0.000 1.045 47 R CA -0.546 55.550 56.100 -0.007 0.000 0.962 47 R CB 1.620 31.917 30.300 -0.006 0.000 1.210 47 R HN 0.067 nan 8.270 nan 0.000 0.479 48 V N 3.211 123.128 119.914 0.005 0.000 2.446 48 V HA 0.148 4.268 4.120 0.000 0.000 0.276 48 V C -1.513 174.586 176.094 0.008 0.000 1.030 48 V CA -1.008 61.299 62.300 0.012 0.000 1.033 48 V CB 1.150 32.984 31.823 0.019 0.000 0.993 48 V HN 0.743 nan 8.190 nan 0.000 0.477 49 P HA -0.145 nan 4.420 nan 0.000 0.216 49 P C 1.538 178.840 177.300 0.004 0.000 1.150 49 P CA 1.563 64.665 63.100 0.003 0.000 0.837 49 P CB 0.249 31.950 31.700 0.001 0.000 0.786 50 A N -0.153 122.671 122.820 0.007 0.000 1.972 50 A HA -0.214 4.106 4.320 0.000 0.000 0.219 50 A C 1.745 179.333 177.584 0.007 0.000 1.169 50 A CA 2.137 54.178 52.037 0.008 0.000 0.635 50 A CB -1.373 17.634 19.000 0.011 0.000 0.810 50 A HN 0.137 nan 8.150 nan 0.000 0.446 51 D N 0.133 120.537 120.400 0.007 0.000 2.103 51 D HA -0.077 4.563 4.640 0.000 0.000 0.199 51 D C 1.706 178.008 176.300 0.003 0.000 0.978 51 D CA 1.098 55.101 54.000 0.005 0.000 0.829 51 D CB -0.365 40.438 40.800 0.005 0.000 0.981 51 D HN 0.505 nan 8.370 nan 0.000 0.464 52 I N 0.666 121.237 120.570 0.003 0.000 2.194 52 I HA -0.268 3.902 4.170 0.000 0.000 0.246 52 I C 2.288 178.406 176.117 0.002 0.000 1.093 52 I CA 1.247 62.548 61.300 0.002 0.000 1.355 52 I CB -0.202 37.798 38.000 0.001 0.000 1.046 52 I HN -0.017 nan 8.210 nan 0.000 0.413 53 R N 0.597 121.098 120.500 0.003 0.000 2.161 53 R HA 0.080 4.420 4.340 0.000 0.000 0.213 53 R C 2.412 178.714 176.300 0.003 0.000 1.055 53 R CA 1.022 57.123 56.100 0.003 0.000 0.996 53 R CB -0.347 29.955 30.300 0.003 0.000 0.901 53 R HN 0.345 nan 8.270 nan 0.000 0.456 54 A N 1.969 124.791 122.820 0.003 0.000 1.865 54 A HA -0.132 4.188 4.320 0.000 0.000 0.217 54 A C 2.188 179.774 177.584 0.003 0.000 1.191 54 A CA 1.873 53.912 52.037 0.003 0.000 0.623 54 A CB -0.583 18.419 19.000 0.004 0.000 0.826 54 A HN 0.340 nan 8.150 nan 0.000 0.444 55 A N -1.400 121.421 122.820 0.002 0.000 2.250 55 A HA 0.387 4.707 4.320 0.000 0.000 0.208 55 A C 1.825 179.411 177.584 0.002 0.000 1.254 55 A CA 1.218 53.256 52.037 0.002 0.000 0.858 55 A CB -1.519 17.482 19.000 0.001 0.000 0.820 55 A HN 2.031 nan 8.150 nan 0.000 0.484 56 G N -1.822 106.979 108.800 0.002 0.000 2.175 56 G HA2 -0.158 3.802 3.960 0.000 0.000 0.265 56 G HA3 -0.158 3.802 3.960 0.000 0.000 0.265 56 G C 0.822 175.723 174.900 0.002 0.000 0.979 56 G CA 0.699 45.800 45.100 0.002 0.000 0.663 56 G HN 1.407 nan 8.290 nan 0.000 0.533 57 G N -1.415 107.387 108.800 0.002 0.000 2.588 57 G HA2 0.574 4.534 3.960 0.000 0.000 0.281 57 G HA3 0.574 4.534 3.960 0.000 0.000 0.281 57 G C -0.003 174.899 174.900 0.004 0.000 1.236 57 G CA 0.068 45.170 45.100 0.003 0.000 0.969 57 G HN 0.880 nan 8.290 nan 0.000 0.504 58 V N 0.626 120.543 119.914 0.005 0.000 2.383 58 V HA 0.537 4.657 4.120 0.000 0.000 0.275 58 V C 0.628 176.725 176.094 0.005 0.000 1.036 58 V CA -0.567 61.737 62.300 0.008 0.000 0.889 58 V CB 0.848 32.679 31.823 0.013 0.000 0.985 58 V HN 0.928 nan 8.190 nan 0.000 0.459 59 A N 6.930 129.753 122.820 0.004 0.000 2.252 59 A HA 0.748 5.068 4.320 0.000 0.000 0.309 59 A C 0.199 177.782 177.584 -0.002 0.000 1.285 59 A CA -0.543 51.494 52.037 -0.000 0.000 0.900 59 A CB 0.360 19.359 19.000 -0.001 0.000 1.157 59 A HN 0.882 nan 8.150 nan 0.000 0.536 60 R N 1.711 122.205 120.500 -0.011 0.000 2.943 60 R HA 0.539 4.879 4.340 0.000 0.000 0.246 60 R C 0.189 176.463 176.300 -0.043 0.000 1.201 60 R CA -1.114 54.970 56.100 -0.027 0.000 1.056 60 R CB 0.953 31.235 30.300 -0.030 0.000 1.243 60 R HN 0.831 nan 8.270 nan 0.000 0.498 61 M N 1.474 121.027 119.600 -0.079 0.000 2.234 61 M HA 0.031 4.511 4.480 0.000 0.000 0.326 61 M C -0.278 175.992 176.300 -0.050 0.000 1.077 61 M CA 0.383 55.639 55.300 -0.074 0.000 1.052 61 M CB 0.538 33.069 32.600 -0.116 0.000 1.607 61 M HN 0.748 nan 8.290 nan 0.000 0.445 62 A N 3.953 126.751 122.820 -0.037 0.000 2.462 62 A HA 0.060 4.380 4.320 0.000 0.000 0.243 62 A C -0.090 177.477 177.584 -0.029 0.000 1.076 62 A CA -0.387 51.633 52.037 -0.028 0.000 0.773 62 A CB 0.038 19.025 19.000 -0.022 0.000 1.010 62 A HN 0.876 nan 8.150 nan 0.000 0.493 63 D N 2.532 122.918 120.400 -0.024 0.000 2.662 63 D HA -0.013 4.627 4.640 0.000 0.000 0.233 63 D C -1.427 174.861 176.300 -0.020 0.000 1.129 63 D CA -0.903 53.085 54.000 -0.020 0.000 0.851 63 D CB 0.739 41.529 40.800 -0.017 0.000 1.152 63 D HN 0.170 nan 8.370 nan 0.000 0.507 64 P HA -0.113 nan 4.420 nan 0.000 0.219 64 P C 1.252 178.544 177.300 -0.014 0.000 1.146 64 P CA 1.050 64.140 63.100 -0.016 0.000 0.808 64 P CB 0.160 31.852 31.700 -0.014 0.000 0.779 65 T N -0.381 114.165 114.554 -0.013 0.000 2.699 65 T HA -0.165 4.185 4.350 0.000 0.000 0.268 65 T C 1.730 176.422 174.700 -0.015 0.000 1.036 65 T CA 1.232 63.324 62.100 -0.013 0.000 1.147 65 T CB -0.836 68.025 68.868 -0.012 0.000 0.862 65 T HN 0.135 nan 8.240 nan 0.000 0.446 66 I N 0.649 121.209 120.570 -0.017 0.000 2.252 66 I HA -0.128 4.042 4.170 0.000 0.000 0.245 66 I C 2.483 178.589 176.117 -0.019 0.000 1.102 66 I CA 0.837 62.125 61.300 -0.020 0.000 1.385 66 I CB -0.466 37.520 38.000 -0.023 0.000 1.064 66 I HN 0.090 nan 8.210 nan 0.000 0.414 67 V N 0.850 120.754 119.914 -0.016 0.000 2.332 67 V HA -0.284 3.836 4.120 0.000 0.000 0.248 67 V C 2.354 178.441 176.094 -0.011 0.000 1.055 67 V CA 1.895 64.187 62.300 -0.013 0.000 1.038 67 V CB -0.715 31.100 31.823 -0.014 0.000 0.651 67 V HN 0.442 nan 8.190 nan 0.000 0.450 68 E N -0.138 120.055 120.200 -0.011 0.000 2.051 68 E HA -0.241 4.109 4.350 0.000 0.000 0.192 68 E C 2.292 178.887 176.600 -0.009 0.000 0.991 68 E CA 1.446 57.841 56.400 -0.009 0.000 0.799 68 E CB -0.159 29.536 29.700 -0.008 0.000 0.748 68 E HN 0.683 nan 8.360 nan 0.000 0.449 69 E N 0.310 120.503 120.200 -0.012 0.000 2.085 69 E HA -0.183 4.167 4.350 0.000 0.000 0.194 69 E C 2.209 178.801 176.600 -0.014 0.000 0.994 69 E CA 1.208 57.600 56.400 -0.014 0.000 0.801 69 E CB 0.038 29.727 29.700 -0.018 0.000 0.743 69 E HN 0.066 nan 8.360 nan 0.000 0.453 70 V N 1.115 121.020 119.914 -0.015 0.000 2.270 70 V HA -0.288 3.832 4.120 0.000 0.000 0.245 70 V C 2.305 178.397 176.094 -0.003 0.000 1.043 70 V CA 1.753 64.046 62.300 -0.012 0.000 1.014 70 V CB -0.403 31.413 31.823 -0.012 0.000 0.645 70 V HN 0.316 nan 8.190 nan 0.000 0.447 71 M N 0.161 119.760 119.600 -0.002 0.000 2.144 71 M HA -0.249 4.231 4.480 0.000 0.000 0.260 71 M C 1.778 178.079 176.300 0.001 0.000 1.067 71 M CA 2.174 57.475 55.300 0.001 0.000 1.095 71 M CB -0.662 31.938 32.600 -0.001 0.000 1.365 71 M HN 0.461 nan 8.290 nan 0.000 0.406 72 N N -0.343 118.356 118.700 -0.001 0.000 2.422 72 N HA 0.090 4.830 4.740 0.000 0.000 0.181 72 N C 1.483 176.994 175.510 0.001 0.000 1.080 72 N CA 0.495 53.544 53.050 -0.000 0.000 0.893 72 N CB 0.073 38.559 38.487 -0.002 0.000 0.973 72 N HN 0.273 nan 8.380 nan 0.000 0.456 73 A N 0.612 123.432 122.820 -0.000 0.000 2.072 73 A HA 0.115 4.435 4.320 0.000 0.000 0.216 73 A C 0.887 178.476 177.584 0.007 0.000 1.156 73 A CA 0.495 52.533 52.037 0.001 0.000 0.701 73 A CB -0.068 18.929 19.000 -0.004 0.000 0.816 73 A HN 0.117 nan 8.150 nan 0.000 0.458 74 V N -3.518 116.402 119.914 0.009 0.000 3.102 74 V HA 0.706 4.826 4.120 0.000 0.000 0.312 74 V C 0.526 176.628 176.094 0.013 0.000 1.135 74 V CA 0.084 62.392 62.300 0.014 0.000 1.022 74 V CB 1.594 33.429 31.823 0.020 0.000 1.056 74 V HN 0.436 nan 8.190 nan 0.000 0.436 75 S N 0.991 116.700 115.700 0.014 0.000 2.539 75 S HA 0.354 4.824 4.470 0.000 0.000 0.221 75 S C 0.540 175.149 174.600 0.015 0.000 0.987 75 S CA 0.081 58.289 58.200 0.013 0.000 0.929 75 S CB -0.708 62.499 63.200 0.012 0.000 0.832 75 S HN 0.969 nan 8.310 nan 0.000 0.492 76 I N -0.778 119.802 120.570 0.017 0.000 2.677 76 I HA 0.590 4.760 4.170 0.000 0.000 0.305 76 I C -2.718 173.410 176.117 0.019 0.000 0.988 76 I CA -2.903 58.407 61.300 0.017 0.000 1.260 76 I CB -0.113 37.898 38.000 0.018 0.000 1.410 76 I HN -0.198 nan 8.210 nan 0.000 0.523 77 P HA 0.077 nan 4.420 nan 0.000 0.267 77 P C -0.775 176.542 177.300 0.029 0.000 1.201 77 P CA -0.062 63.054 63.100 0.027 0.000 0.775 77 P CB 0.571 32.290 31.700 0.031 0.000 0.854 78 V N 3.920 123.853 119.914 0.033 0.000 2.444 78 V HA 0.369 4.489 4.120 0.000 0.000 0.294 78 V C 0.268 176.388 176.094 0.044 0.000 1.022 78 V CA -0.350 61.970 62.300 0.034 0.000 0.850 78 V CB 1.324 33.159 31.823 0.020 0.000 0.992 78 V HN 0.477 nan 8.190 nan 0.000 0.426 79 M N 3.569 123.205 119.600 0.060 0.000 2.528 79 M HA 0.904 5.384 4.480 0.000 0.000 0.318 79 M C -0.074 176.252 176.300 0.042 0.000 1.195 79 M CA -0.474 54.870 55.300 0.073 0.000 1.000 79 M CB 2.114 34.790 32.600 0.126 0.000 1.615 79 M HN 0.728 nan 8.290 nan 0.000 0.469 80 A N 1.181 124.011 122.820 0.016 0.000 2.602 80 A HA 0.732 5.052 4.320 0.000 0.000 0.290 80 A C -1.577 175.996 177.584 -0.018 0.000 1.114 80 A CA -0.944 51.092 52.037 -0.001 0.000 0.683 80 A CB 1.749 20.739 19.000 -0.017 0.000 1.281 80 A HN 0.770 nan 8.150 nan 0.000 0.416 81 K N 0.133 120.523 120.400 -0.017 0.000 2.164 81 K HA 0.711 5.031 4.320 0.000 0.000 0.258 81 K C -0.490 176.098 176.600 -0.021 0.000 0.951 81 K CA -0.344 55.933 56.287 -0.016 0.000 0.844 81 K CB 2.200 34.692 32.500 -0.014 0.000 1.099 81 K HN 0.895 nan 8.250 nan 0.000 0.435 82 A N 2.911 125.731 122.820 0.000 0.000 2.374 82 A HA 0.493 4.813 4.320 0.000 0.000 0.317 82 A C -0.535 177.067 177.584 0.029 0.000 1.094 82 A CA -0.860 51.182 52.037 0.008 0.000 0.765 82 A CB 0.874 19.905 19.000 0.053 0.000 1.268 82 A HN 0.743 nan 8.150 nan 0.000 0.438 83 R N 0.753 121.269 120.500 0.027 0.000 2.643 83 R HA 0.213 4.553 4.340 0.000 0.000 0.270 83 R C -0.378 175.958 176.300 0.061 0.000 1.061 83 R CA -0.018 56.112 56.100 0.050 0.000 1.107 83 R CB 0.333 30.687 30.300 0.091 0.000 0.999 83 R HN 0.657 nan 8.270 nan 0.000 0.460 84 I N 2.061 122.625 120.570 -0.010 0.000 2.741 84 I HA -0.147 4.023 4.170 0.000 0.000 0.288 84 I C 1.448 177.525 176.117 -0.066 0.000 1.192 84 I CA 1.386 62.624 61.300 -0.104 0.000 1.426 84 I CB 0.425 38.263 38.000 -0.270 0.000 1.367 84 I HN 1.015 nan 8.210 nan 0.000 0.563 85 G N 4.379 113.154 108.800 -0.042 0.000 2.184 85 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 85 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 85 G C 0.472 175.412 174.900 0.067 0.000 0.975 85 G CA -0.151 44.959 45.100 0.015 0.000 0.642 85 G HN 0.758 nan 8.290 nan 0.000 0.536 86 H N 1.150 120.238 119.070 0.030 0.000 3.014 86 H HA 0.429 4.985 4.556 0.000 0.000 0.266 86 H C 1.944 177.330 175.328 0.096 0.000 1.455 86 H CA -0.090 55.989 56.048 0.052 0.000 1.402 86 H CB -0.419 29.366 29.762 0.039 0.000 1.626 86 H HN 0.344 nan 8.280 nan 0.000 0.520 87 I N 3.128 123.841 120.570 0.239 0.000 2.194 87 I HA -0.323 3.847 4.170 0.000 0.000 0.246 87 I C 2.090 178.402 176.117 0.326 0.000 1.093 87 I CA 0.955 62.423 61.300 0.280 0.000 1.355 87 I CB -0.005 38.091 38.000 0.161 0.000 1.046 87 I HN 0.340 nan 8.210 nan 0.000 0.413 88 V N 0.172 120.293 119.914 0.344 0.000 2.407 88 V HA -0.183 3.937 4.120 0.000 0.000 0.245 88 V C 2.314 178.523 176.094 0.193 0.000 1.041 88 V CA 1.511 63.966 62.300 0.259 0.000 1.040 88 V CB -0.607 31.354 31.823 0.231 0.000 0.671 88 V HN 0.381 nan 8.190 nan 0.000 0.455 89 E N 0.623 120.896 120.200 0.122 0.000 2.097 89 E HA -0.283 4.067 4.350 0.000 0.000 0.196 89 E C 2.314 178.940 176.600 0.044 0.000 1.000 89 E CA 1.580 57.922 56.400 -0.095 0.000 0.804 89 E CB -0.315 29.162 29.700 -0.370 0.000 0.740 89 E HN 0.602 nan 8.360 nan 0.000 0.454 90 A N 1.282 124.197 122.820 0.160 0.000 1.898 90 A HA -0.154 4.166 4.320 0.000 0.000 0.216 90 A C 2.056 179.810 177.584 0.282 0.000 1.181 90 A CA 1.025 53.180 52.037 0.196 0.000 0.620 90 A CB -0.219 18.944 19.000 0.272 0.000 0.819 90 A HN 0.021 nan 8.150 nan 0.000 0.442 91 R N -0.417 120.291 120.500 0.347 0.000 2.115 91 R HA -0.031 4.309 4.340 0.000 0.000 0.230 91 R C 2.077 178.449 176.300 0.121 0.000 1.111 91 R CA 1.248 57.498 56.100 0.249 0.000 0.976 91 R CB -1.109 29.281 30.300 0.150 0.000 0.870 91 R HN 0.440 nan 8.270 nan 0.000 0.445 92 V N 1.494 121.461 119.914 0.089 0.000 2.307 92 V HA -0.194 3.926 4.120 0.000 0.000 0.245 92 V C 2.485 178.592 176.094 0.022 0.000 1.045 92 V CA 1.457 63.782 62.300 0.040 0.000 1.024 92 V CB -0.432 31.403 31.823 0.021 0.000 0.651 92 V HN 0.184 nan 8.190 nan 0.000 0.449 93 L N -0.170 121.061 121.223 0.014 0.000 2.046 93 L HA -0.203 4.137 4.340 0.000 0.000 0.208 93 L C 2.587 179.445 176.870 -0.020 0.000 1.077 93 L CA 1.945 56.773 54.840 -0.019 0.000 0.747 93 L CB -0.581 41.446 42.059 -0.054 0.000 0.896 93 L HN 0.452 nan 8.230 nan 0.000 0.432 94 E N 0.607 120.812 120.200 0.008 0.000 2.038 94 E HA -0.289 4.061 4.350 0.000 0.000 0.195 94 E C 2.226 178.834 176.600 0.013 0.000 1.000 94 E CA 1.464 57.874 56.400 0.017 0.000 0.803 94 E CB -0.066 29.703 29.700 0.115 0.000 0.750 94 E HN 0.437 nan 8.360 nan 0.000 0.448 95 A N 0.705 123.539 122.820 0.024 0.000 1.948 95 A HA -0.205 4.115 4.320 0.000 0.000 0.220 95 A C 2.153 179.739 177.584 0.003 0.000 1.177 95 A CA 1.885 53.929 52.037 0.012 0.000 0.636 95 A CB -0.570 18.439 19.000 0.015 0.000 0.815 95 A HN 0.371 nan 8.150 nan 0.000 0.449 96 M N -1.439 118.161 119.600 -0.001 0.000 2.630 96 M HA 0.094 4.574 4.480 0.000 0.000 0.254 96 M C 1.372 177.667 176.300 -0.010 0.000 1.092 96 M CA 0.961 56.257 55.300 -0.006 0.000 1.087 96 M CB 0.012 32.607 32.600 -0.010 0.000 1.453 96 M HN 0.673 nan 8.290 nan 0.000 0.509 97 G N 0.466 109.259 108.800 -0.013 0.000 2.136 97 G HA2 -0.207 3.753 3.960 0.000 0.000 0.242 97 G HA3 -0.207 3.753 3.960 0.000 0.000 0.242 97 G C 0.089 174.975 174.900 -0.023 0.000 0.989 97 G CA -0.115 44.975 45.100 -0.016 0.000 0.682 97 G HN 0.302 nan 8.290 nan 0.000 0.522 98 V N 0.974 120.869 119.914 -0.032 0.000 2.720 98 V HA 0.025 4.145 4.120 0.000 0.000 0.307 98 V C 1.555 177.619 176.094 -0.049 0.000 1.071 98 V CA 1.119 63.397 62.300 -0.036 0.000 1.199 98 V CB 0.883 32.674 31.823 -0.053 0.000 0.900 98 V HN 0.411 nan 8.190 nan 0.000 0.494 99 D N 2.361 122.754 120.400 -0.012 0.000 2.249 99 D HA 0.021 4.661 4.640 0.000 0.000 0.205 99 D C -0.181 176.120 176.300 0.001 0.000 0.962 99 D CA 1.445 55.450 54.000 0.008 0.000 0.860 99 D CB 0.437 41.274 40.800 0.063 0.000 0.955 99 D HN 0.583 nan 8.370 nan 0.000 0.505 100 Y N -0.296 119.939 120.300 -0.107 0.000 2.442 100 Y HA 0.322 4.872 4.550 0.000 0.000 0.330 100 Y C -0.913 174.867 175.900 -0.201 0.000 1.100 100 Y CA -0.678 57.335 58.100 -0.145 0.000 1.034 100 Y CB 1.669 40.080 38.460 -0.081 0.000 1.285 100 Y HN -0.311 nan 8.280 nan 0.000 0.440 101 I N 3.976 124.374 120.570 -0.286 0.000 2.359 101 I HA 0.209 4.379 4.170 0.000 0.000 0.294 101 I C -0.671 175.390 176.117 -0.093 0.000 0.987 101 I CA -0.541 60.557 61.300 -0.336 0.000 1.225 101 I CB 1.103 38.602 38.000 -0.834 0.000 1.366 101 I HN 0.510 nan 8.210 nan 0.000 0.466 102 D N 6.924 127.323 120.400 -0.001 0.000 2.396 102 D HA 0.029 4.669 4.640 0.000 0.000 0.225 102 D C -0.118 176.229 176.300 0.079 0.000 1.121 102 D CA -0.227 53.800 54.000 0.045 0.000 0.853 102 D CB 0.783 41.568 40.800 -0.026 0.000 1.043 102 D HN 0.471 nan 8.370 nan 0.000 0.500 103 E N 2.922 123.231 120.200 0.182 0.000 1.944 103 E HA 0.109 4.459 4.350 0.000 0.000 0.272 103 E C -0.958 175.691 176.600 0.081 0.000 1.195 103 E CA -0.180 56.318 56.400 0.163 0.000 0.926 103 E CB 0.261 30.081 29.700 0.200 0.000 1.051 103 E HN 0.179 nan 8.360 nan 0.000 0.404 104 S N 3.601 119.322 115.700 0.035 0.000 2.449 104 S HA 0.065 4.535 4.470 0.000 0.000 0.310 104 S C 0.985 175.582 174.600 -0.005 0.000 1.096 104 S CA -0.780 57.421 58.200 0.001 0.000 1.095 104 S CB 1.242 64.430 63.200 -0.021 0.000 1.007 104 S HN 0.656 nan 8.310 nan 0.000 0.474 105 E N 4.300 124.497 120.200 -0.004 0.000 2.338 105 E HA -0.099 4.251 4.350 0.000 0.000 0.197 105 E C 1.597 178.191 176.600 -0.009 0.000 1.007 105 E CA 1.361 57.757 56.400 -0.007 0.000 0.849 105 E CB -0.621 29.081 29.700 0.003 0.000 0.774 105 E HN 0.594 nan 8.360 nan 0.000 0.506 106 V N -0.904 119.002 119.914 -0.013 0.000 3.306 106 V HA 0.167 4.287 4.120 0.000 0.000 0.264 106 V C 1.448 177.538 176.094 -0.007 0.000 1.149 106 V CA 0.054 62.349 62.300 -0.009 0.000 1.143 106 V CB -0.619 31.197 31.823 -0.011 0.000 0.767 106 V HN 0.026 nan 8.190 nan 0.000 0.476 107 L N 0.815 122.033 121.223 -0.008 0.000 2.468 107 L HA 0.372 4.712 4.340 0.000 0.000 0.254 107 L C 0.635 177.503 176.870 -0.003 0.000 1.171 107 L CA -0.337 54.500 54.840 -0.005 0.000 0.809 107 L CB 0.568 42.624 42.059 -0.005 0.000 1.155 107 L HN 0.051 nan 8.230 nan 0.000 0.473 108 T N 1.660 116.215 114.554 0.003 0.000 2.737 108 T HA 0.202 4.552 4.350 0.000 0.000 0.296 108 T C -2.320 172.383 174.700 0.006 0.000 0.922 108 T CA -0.979 61.123 62.100 0.003 0.000 1.079 108 T CB 0.579 69.453 68.868 0.010 0.000 0.892 108 T HN 0.284 nan 8.240 nan 0.000 0.514 109 P HA 0.105 nan 4.420 nan 0.000 0.262 109 P C 0.176 177.471 177.300 -0.008 0.000 1.182 109 P CA -0.002 63.080 63.100 -0.030 0.000 0.761 109 P CB 0.479 32.142 31.700 -0.062 0.000 0.795 110 A N 2.719 125.545 122.820 0.010 0.000 2.081 110 A HA 0.038 4.358 4.320 0.000 0.000 0.214 110 A C 0.699 178.267 177.584 -0.027 0.000 1.158 110 A CA 1.019 53.066 52.037 0.016 0.000 0.724 110 A CB -0.053 18.983 19.000 0.059 0.000 0.826 110 A HN 0.482 nan 8.150 nan 0.000 0.463 111 D N -0.798 119.579 120.400 -0.040 0.000 2.575 111 D HA 0.298 4.938 4.640 0.000 0.000 0.250 111 D C -0.295 175.946 176.300 -0.098 0.000 1.279 111 D CA -0.239 53.740 54.000 -0.034 0.000 0.925 111 D CB 1.295 42.112 40.800 0.030 0.000 1.261 111 D HN 0.214 nan 8.370 nan 0.000 0.567 112 E N 1.425 121.558 120.200 -0.111 0.000 2.489 112 E HA 0.023 4.373 4.350 0.000 0.000 0.193 112 E C 0.724 177.197 176.600 -0.212 0.000 1.057 112 E CA 0.397 56.715 56.400 -0.137 0.000 0.866 112 E CB 0.782 30.424 29.700 -0.096 0.000 0.916 112 E HN 0.443 nan 8.360 nan 0.000 0.500 113 E N -0.565 119.417 120.200 -0.363 0.000 2.421 113 E HA 0.092 4.443 4.350 0.000 0.000 0.209 113 E C -0.295 175.799 176.600 -0.844 0.000 0.871 113 E CA 0.322 56.296 56.400 -0.710 0.000 1.064 113 E CB 0.709 29.695 29.700 -1.190 0.000 1.075 113 E HN 0.051 nan 8.360 nan 0.000 0.513 114 F N 0.830 120.787 119.950 0.013 0.000 2.539 114 F HA 0.378 4.906 4.527 0.000 0.000 0.318 114 F C 0.220 176.032 175.800 0.020 0.000 1.135 114 F CA -1.107 56.920 58.000 0.045 0.000 0.915 114 F CB 0.985 39.996 39.000 0.018 0.000 1.176 114 F HN -0.195 nan 8.300 nan 0.000 0.440 115 H N 1.599 120.743 119.070 0.123 0.000 2.597 115 H HA 0.443 4.999 4.556 -0.000 0.000 0.370 115 H C -0.020 175.323 175.328 0.024 0.000 1.281 115 H CA -0.356 55.717 56.048 0.042 0.000 1.422 115 H CB 0.628 30.384 29.762 -0.010 0.000 1.524 115 H HN 0.511 nan 8.280 nan 0.000 0.607 116 L N 1.073 122.333 121.223 0.062 0.000 2.485 116 L HA -0.037 4.303 4.340 0.000 0.000 0.275 116 L C 1.006 177.834 176.870 -0.070 0.000 1.207 116 L CA 0.373 55.189 54.840 -0.039 0.000 0.855 116 L CB 0.108 42.027 42.059 -0.233 0.000 1.114 116 L HN 0.658 nan 8.230 nan 0.000 0.485 117 N N 2.287 120.987 118.700 0.001 0.000 2.895 117 N HA 0.019 4.759 4.740 0.000 0.000 0.277 117 N C 0.642 176.163 175.510 0.019 0.000 1.185 117 N CA -0.277 52.777 53.050 0.006 0.000 1.106 117 N CB 0.328 38.835 38.487 0.034 0.000 1.422 117 N HN 0.529 nan 8.380 nan 0.000 0.521 118 K N 1.009 121.296 120.400 -0.188 0.000 2.283 118 K HA -0.048 4.272 4.320 0.000 0.000 0.202 118 K C 1.307 177.918 176.600 0.018 0.000 1.048 118 K CA 0.578 56.642 56.287 -0.371 0.000 0.948 118 K CB 0.142 32.211 32.500 -0.719 0.000 0.742 118 K HN 0.481 nan 8.250 nan 0.000 0.458 119 N N 1.613 120.330 118.700 0.028 0.000 2.192 119 N HA -0.191 4.549 4.740 0.000 0.000 0.188 119 N C 1.044 176.614 175.510 0.101 0.000 1.013 119 N CA 1.268 54.355 53.050 0.060 0.000 0.863 119 N CB 0.008 38.512 38.487 0.028 0.000 0.990 119 N HN 0.400 nan 8.380 nan 0.000 0.430 120 E N -0.720 119.557 120.200 0.128 0.000 2.502 120 E HA -0.013 4.337 4.350 0.000 0.000 0.194 120 E C -0.266 176.342 176.600 0.014 0.000 1.062 120 E CA 0.025 56.453 56.400 0.045 0.000 0.867 120 E CB 0.166 29.843 29.700 -0.038 0.000 0.888 120 E HN 0.341 nan 8.360 nan 0.000 0.510 121 Y N -0.428 119.912 120.300 0.067 0.000 2.374 121 Y HA 0.096 4.646 4.550 0.000 0.000 0.322 121 Y C 1.762 177.707 175.900 0.075 0.000 1.275 121 Y CA -0.177 57.994 58.100 0.117 0.000 1.307 121 Y CB 1.120 39.763 38.460 0.304 0.000 1.282 121 Y HN -0.239 nan 8.280 nan 0.000 0.509 122 T N 0.129 114.800 114.554 0.196 0.000 2.939 122 T HA -0.016 4.334 4.350 0.000 0.000 0.254 122 T C 0.373 175.108 174.700 0.058 0.000 1.041 122 T CA 0.252 62.408 62.100 0.095 0.000 1.142 122 T CB -0.048 68.846 68.868 0.043 0.000 0.874 122 T HN 0.353 nan 8.240 nan 0.000 0.452 123 V N 4.958 124.902 119.914 0.050 0.000 2.740 123 V HA 0.237 4.357 4.120 0.000 0.000 0.303 123 V C -2.161 173.804 176.094 -0.215 0.000 1.054 123 V CA -2.034 60.190 62.300 -0.128 0.000 1.106 123 V CB 1.093 32.797 31.823 -0.200 0.000 0.957 123 V HN 0.176 nan 8.190 nan 0.000 0.486 124 P HA 0.350 nan 4.420 nan 0.000 0.278 124 P C -1.364 175.526 177.300 -0.683 0.000 1.258 124 P CA -0.241 62.535 63.100 -0.540 0.000 0.811 124 P CB 0.804 31.928 31.700 -0.959 0.000 1.063 125 F N -0.685 119.098 119.950 -0.278 0.000 2.551 125 F HA 0.410 4.937 4.527 0.000 0.000 0.316 125 F C 0.223 176.165 175.800 0.237 0.000 1.089 125 F CA -1.117 56.869 58.000 -0.024 0.000 0.915 125 F CB 2.247 41.203 39.000 -0.073 0.000 1.186 125 F HN 0.013 nan 8.300 nan 0.000 0.456 126 V N 3.206 123.383 119.914 0.439 0.000 2.483 126 V HA 0.648 4.768 4.120 0.000 0.000 0.295 126 V C -0.986 175.205 176.094 0.162 0.000 1.035 126 V CA -0.379 62.069 62.300 0.248 0.000 0.896 126 V CB 1.026 32.914 31.823 0.109 0.000 0.986 126 V HN 0.919 nan 8.190 nan 0.000 0.447 127 C N 4.364 123.724 119.300 0.099 0.000 2.707 127 C HA 0.831 5.291 4.460 0.000 0.000 0.313 127 C C 0.726 175.724 174.990 0.013 0.000 1.209 127 C CA -0.599 58.455 59.018 0.059 0.000 1.635 127 C CB 1.380 29.151 27.740 0.052 0.000 2.206 127 C HN 1.125 nan 8.230 nan 0.000 0.485 128 G N 0.006 108.805 108.800 -0.002 0.000 2.507 128 G HA2 0.597 4.557 3.960 0.000 0.000 0.271 128 G HA3 0.597 4.557 3.960 0.000 0.000 0.271 128 G C -0.407 174.471 174.900 -0.036 0.000 1.189 128 G CA -0.016 45.071 45.100 -0.023 0.000 0.859 128 G HN 1.358 nan 8.290 nan 0.000 0.542 129 C N 0.008 119.273 119.300 -0.058 0.000 3.239 129 C HA 0.741 5.202 4.460 0.000 0.000 0.317 129 C C 0.651 175.525 174.990 -0.193 0.000 1.310 129 C CA -1.062 57.898 59.018 -0.097 0.000 1.371 129 C CB 1.664 29.372 27.740 -0.055 0.000 1.714 129 C HN 0.824 nan 8.230 nan 0.000 0.473 130 R N 0.521 120.868 120.500 -0.254 0.000 2.394 130 R HA 0.334 4.674 4.340 0.000 0.000 0.220 130 R C -0.549 175.680 176.300 -0.119 0.000 0.887 130 R CA 0.681 56.526 56.100 -0.425 0.000 1.034 130 R CB 0.415 30.412 30.300 -0.505 0.000 1.179 130 R HN 0.973 nan 8.270 nan 0.000 0.561 131 D N -2.042 118.318 120.400 -0.068 0.000 2.692 131 D HA 0.020 4.660 4.640 0.000 0.000 0.303 131 D C 0.209 176.499 176.300 -0.017 0.000 1.278 131 D CA -0.801 53.189 54.000 -0.017 0.000 0.852 131 D CB 0.532 41.323 40.800 -0.014 0.000 1.375 131 D HN -0.213 nan 8.370 nan 0.000 0.453 132 L N 0.683 121.903 121.223 -0.005 0.000 2.109 132 L HA 0.235 4.575 4.340 0.000 0.000 0.207 132 L C 2.084 178.946 176.870 -0.014 0.000 1.086 132 L CA 2.446 57.282 54.840 -0.006 0.000 0.760 132 L CB -0.921 41.138 42.059 -0.000 0.000 0.910 132 L HN 0.735 nan 8.230 nan 0.000 0.437 133 G N -0.935 107.857 108.800 -0.014 0.000 2.514 133 G HA2 -0.369 3.591 3.960 0.000 0.000 0.217 133 G HA3 -0.369 3.591 3.960 0.000 0.000 0.217 133 G C 1.492 176.372 174.900 -0.034 0.000 1.198 133 G CA 0.884 45.973 45.100 -0.018 0.000 0.780 133 G HN 0.526 nan 8.290 nan 0.000 0.565 134 E N 0.423 120.596 120.200 -0.046 0.000 2.085 134 E HA -0.080 4.270 4.350 0.000 0.000 0.194 134 E C 2.821 179.379 176.600 -0.071 0.000 0.994 134 E CA 1.043 57.401 56.400 -0.071 0.000 0.801 134 E CB -0.281 29.372 29.700 -0.079 0.000 0.743 134 E HN 0.345 nan 8.360 nan 0.000 0.453 135 A N 0.547 123.338 122.820 -0.047 0.000 1.873 135 A HA -0.260 4.060 4.320 0.000 0.000 0.218 135 A C 2.486 180.051 177.584 -0.032 0.000 1.193 135 A CA 2.835 54.853 52.037 -0.032 0.000 0.629 135 A CB -1.440 17.553 19.000 -0.011 0.000 0.826 135 A HN 0.547 nan 8.150 nan 0.000 0.447 136 T N -2.474 112.062 114.554 -0.029 0.000 2.915 136 T HA -0.085 4.265 4.350 0.000 0.000 0.269 136 T C 1.882 176.562 174.700 -0.034 0.000 1.071 136 T CA 1.183 63.269 62.100 -0.025 0.000 1.132 136 T CB -0.327 68.530 68.868 -0.019 0.000 0.878 136 T HN 0.529 nan 8.240 nan 0.000 0.479 137 R N 0.537 121.006 120.500 -0.052 0.000 2.092 137 R HA 0.122 4.462 4.340 0.000 0.000 0.231 137 R C 2.912 179.153 176.300 -0.098 0.000 1.119 137 R CA 0.795 56.853 56.100 -0.070 0.000 0.970 137 R CB -0.146 30.102 30.300 -0.087 0.000 0.864 137 R HN 0.258 nan 8.270 nan 0.000 0.440 138 R N 0.863 121.294 120.500 -0.115 0.000 2.081 138 R HA -0.063 4.277 4.340 0.000 0.000 0.235 138 R C 2.262 178.526 176.300 -0.060 0.000 1.131 138 R CA 1.221 57.252 56.100 -0.115 0.000 0.960 138 R CB -0.693 29.549 30.300 -0.097 0.000 0.856 138 R HN 0.279 nan 8.270 nan 0.000 0.436 139 I N 0.854 121.404 120.570 -0.033 0.000 2.163 139 I HA -0.266 3.904 4.170 0.000 0.000 0.243 139 I C 2.517 178.626 176.117 -0.014 0.000 1.085 139 I CA 1.530 62.824 61.300 -0.010 0.000 1.347 139 I CB -0.468 37.531 38.000 -0.001 0.000 1.044 139 I HN 0.097 nan 8.210 nan 0.000 0.408 140 A N 0.240 123.047 122.820 -0.021 0.000 1.972 140 A HA -0.220 4.100 4.320 0.000 0.000 0.219 140 A C 2.135 179.708 177.584 -0.019 0.000 1.169 140 A CA 1.642 53.670 52.037 -0.014 0.000 0.635 140 A CB -0.585 18.409 19.000 -0.011 0.000 0.810 140 A HN 0.486 nan 8.150 nan 0.000 0.446 141 E N -1.836 118.341 120.200 -0.038 0.000 2.418 141 E HA 0.184 4.534 4.350 0.000 0.000 0.197 141 E C 1.142 177.706 176.600 -0.060 0.000 1.026 141 E CA 0.407 56.778 56.400 -0.047 0.000 0.862 141 E CB -0.079 29.579 29.700 -0.069 0.000 0.799 141 E HN 0.761 nan 8.360 nan 0.000 0.518 142 G N 0.516 109.289 108.800 -0.044 0.000 2.183 142 G HA2 -0.176 3.784 3.960 0.000 0.000 0.168 142 G HA3 -0.176 3.784 3.960 0.000 0.000 0.168 142 G C 0.262 175.158 174.900 -0.007 0.000 1.008 142 G CA -0.267 44.818 45.100 -0.025 0.000 0.677 142 G HN 0.404 nan 8.290 nan 0.000 0.498 143 A N 0.363 123.178 122.820 -0.008 0.000 2.546 143 A HA 0.635 4.956 4.320 0.000 0.000 0.243 143 A C 1.325 178.969 177.584 0.099 0.000 1.063 143 A CA 1.368 53.445 52.037 0.065 0.000 0.757 143 A CB 0.459 19.488 19.000 0.049 0.000 0.991 143 A HN 0.891 nan 8.150 nan 0.000 0.503 144 S N 0.986 116.788 115.700 0.170 0.000 2.539 144 S HA 0.318 4.788 4.470 0.000 0.000 0.221 144 S C 0.234 174.957 174.600 0.206 0.000 0.987 144 S CA 0.165 58.472 58.200 0.179 0.000 0.929 144 S CB -0.246 63.064 63.200 0.184 0.000 0.832 144 S HN 0.787 nan 8.310 nan 0.000 0.492 145 M N 0.990 120.705 119.600 0.192 0.000 2.490 145 M HA 0.430 4.910 4.480 0.000 0.000 0.286 145 M C -2.475 173.872 176.300 0.078 0.000 1.185 145 M CA -0.489 54.865 55.300 0.089 0.000 0.912 145 M CB 1.346 33.921 32.600 -0.042 0.000 1.744 145 M HN -0.003 nan 8.290 nan 0.000 0.494 146 L N 2.920 124.178 121.223 0.059 0.000 2.323 146 L HA 0.761 5.101 4.340 0.000 0.000 0.265 146 L C -0.782 176.153 176.870 0.109 0.000 1.012 146 L CA -0.861 54.020 54.840 0.069 0.000 0.820 146 L CB 2.475 44.572 42.059 0.063 0.000 1.334 146 L HN 0.772 nan 8.230 nan 0.000 0.427 147 R N -1.166 119.387 120.500 0.089 0.000 2.774 147 R HA 0.579 4.919 4.340 0.000 0.000 0.272 147 R C -0.851 175.503 176.300 0.090 0.000 1.000 147 R CA -0.803 55.382 56.100 0.141 0.000 0.906 147 R CB 1.325 31.670 30.300 0.074 0.000 1.227 147 R HN 0.583 nan 8.270 nan 0.000 0.468 148 T N -0.601 114.032 114.554 0.132 0.000 2.937 148 T HA 0.078 4.428 4.350 0.000 0.000 0.316 148 T C 0.733 175.503 174.700 0.117 0.000 1.079 148 T CA -0.369 61.823 62.100 0.154 0.000 1.131 148 T CB 0.816 69.811 68.868 0.212 0.000 1.000 148 T HN 0.696 nan 8.240 nan 0.000 0.549 149 K N 2.262 122.727 120.400 0.107 0.000 2.155 149 K HA 0.104 4.424 4.320 0.000 0.000 0.203 149 K C 1.860 178.568 176.600 0.179 0.000 1.052 149 K CA 0.654 56.986 56.287 0.076 0.000 0.948 149 K CB -0.922 31.556 32.500 -0.035 0.000 0.728 149 K HN 0.981 nan 8.250 nan 0.000 0.448 150 G N 2.199 111.223 108.800 0.373 0.000 2.627 150 G HA2 -0.366 3.594 3.960 0.000 0.000 0.312 150 G HA3 -0.366 3.594 3.960 0.000 0.000 0.312 150 G C -0.280 174.700 174.900 0.134 0.000 1.299 150 G CA 0.522 45.718 45.100 0.160 0.000 0.989 150 G HN 0.440 nan 8.290 nan 0.000 0.547 151 E N 0.721 120.957 120.200 0.060 0.000 2.621 151 E HA 0.501 4.851 4.350 0.000 0.000 0.263 151 E C -2.800 173.821 176.600 0.035 0.000 1.033 151 E CA -1.738 54.690 56.400 0.046 0.000 0.778 151 E CB 1.545 31.257 29.700 0.021 0.000 1.426 151 E HN 0.304 nan 8.360 nan 0.000 0.394 152 P HA 0.207 nan 4.420 nan 0.000 0.271 152 P C 0.487 177.801 177.300 0.023 0.000 1.218 152 P CA 0.642 63.758 63.100 0.027 0.000 0.780 152 P CB 0.968 32.680 31.700 0.020 0.000 0.901 153 G N 1.286 110.100 108.800 0.023 0.000 2.153 153 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 153 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 153 G C 0.732 175.641 174.900 0.015 0.000 0.994 153 G CA 0.806 45.917 45.100 0.018 0.000 0.698 153 G HN 0.696 nan 8.290 nan 0.000 0.521 154 T N -4.212 110.352 114.554 0.017 0.000 2.987 154 T HA 0.449 4.799 4.350 0.000 0.000 0.248 154 T C 2.449 177.157 174.700 0.014 0.000 0.997 154 T CA 1.620 63.728 62.100 0.013 0.000 1.013 154 T CB 0.346 69.221 68.868 0.012 0.000 1.077 154 T HN 2.077 nan 8.240 nan 0.000 0.483 155 G N 2.083 110.895 108.800 0.020 0.000 2.155 155 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 155 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 155 G C -0.041 174.872 174.900 0.021 0.000 0.983 155 G CA 0.177 45.291 45.100 0.025 0.000 0.676 155 G HN 0.810 nan 8.290 nan 0.000 0.528 156 N N 0.310 119.018 118.700 0.013 0.000 2.439 156 N HA 0.395 5.135 4.740 0.000 0.000 0.249 156 N C 1.222 176.730 175.510 -0.003 0.000 1.003 156 N CA -0.797 52.255 53.050 0.004 0.000 0.942 156 N CB 0.759 39.245 38.487 -0.001 0.000 1.115 156 N HN 0.033 nan 8.380 nan 0.000 0.505 157 I N 4.631 125.199 120.570 -0.003 0.000 2.916 157 I HA -0.112 4.058 4.170 0.000 0.000 0.267 157 I C 1.860 177.953 176.117 -0.041 0.000 1.263 157 I CA 0.654 61.947 61.300 -0.012 0.000 1.471 157 I CB -0.297 37.700 38.000 -0.004 0.000 1.089 157 I HN 0.477 nan 8.210 nan 0.000 0.468 158 V N 0.473 120.360 119.914 -0.045 0.000 2.392 158 V HA -0.261 3.859 4.120 0.000 0.000 0.249 158 V C 2.397 178.413 176.094 -0.130 0.000 1.059 158 V CA 2.104 64.364 62.300 -0.067 0.000 1.051 158 V CB -0.330 31.465 31.823 -0.048 0.000 0.658 158 V HN 0.431 nan 8.190 nan 0.000 0.455 159 E N 0.054 120.159 120.200 -0.158 0.000 2.112 159 E HA -0.003 4.347 4.350 0.000 0.000 0.190 159 E C 2.300 178.580 176.600 -0.533 0.000 0.979 159 E CA 1.265 57.453 56.400 -0.352 0.000 0.814 159 E CB -0.678 28.894 29.700 -0.212 0.000 0.762 159 E HN 0.658 nan 8.360 nan 0.000 0.460 160 A N 1.260 123.948 122.820 -0.218 0.000 1.883 160 A HA -0.178 4.142 4.320 0.000 0.000 0.217 160 A C 2.608 180.123 177.584 -0.116 0.000 1.186 160 A CA 1.718 53.690 52.037 -0.107 0.000 0.624 160 A CB -0.830 18.163 19.000 -0.012 0.000 0.822 160 A HN 0.136 nan 8.150 nan 0.000 0.444 161 V N -0.005 119.842 119.914 -0.112 0.000 2.287 161 V HA -0.280 3.840 4.120 0.000 0.000 0.248 161 V C 2.674 178.714 176.094 -0.091 0.000 1.053 161 V CA 2.363 64.616 62.300 -0.079 0.000 1.027 161 V CB -0.806 30.981 31.823 -0.061 0.000 0.646 161 V HN 0.655 nan 8.190 nan 0.000 0.447 162 R N -0.740 119.657 120.500 -0.171 0.000 2.073 162 R HA -0.178 4.162 4.340 0.000 0.000 0.234 162 R C 2.307 178.588 176.300 -0.032 0.000 1.134 162 R CA 2.167 58.188 56.100 -0.132 0.000 0.952 162 R CB -0.324 29.860 30.300 -0.192 0.000 0.850 162 R HN 0.709 nan 8.270 nan 0.000 0.433 163 H N -0.873 118.202 119.070 0.008 0.000 2.333 163 H HA -0.105 4.451 4.556 0.000 0.000 0.302 163 H C 2.073 177.407 175.328 0.010 0.000 1.075 163 H CA 1.236 57.290 56.048 0.010 0.000 1.348 163 H CB -0.047 29.723 29.762 0.014 0.000 1.393 163 H HN 0.119 nan 8.280 nan 0.000 0.509 164 M N 1.184 120.852 119.600 0.113 0.000 2.065 164 M HA -0.170 4.310 4.480 0.000 0.000 0.259 164 M C 2.039 178.362 176.300 0.038 0.000 1.069 164 M CA 1.604 56.940 55.300 0.059 0.000 1.110 164 M CB -0.207 32.407 32.600 0.022 0.000 1.328 164 M HN 0.033 nan 8.290 nan 0.000 0.405 165 R N -0.692 119.822 120.500 0.024 0.000 2.096 165 R HA -0.182 4.158 4.340 0.000 0.000 0.235 165 R C 2.274 178.591 176.300 0.029 0.000 1.127 165 R CA 1.635 57.745 56.100 0.017 0.000 0.968 165 R CB -0.389 29.914 30.300 0.005 0.000 0.861 165 R HN 0.254 nan 8.270 nan 0.000 0.440 166 K N 0.592 121.021 120.400 0.048 0.000 2.001 166 K HA -0.083 4.237 4.320 0.000 0.000 0.208 166 K C 1.878 178.502 176.600 0.040 0.000 1.048 166 K CA 1.256 57.573 56.287 0.050 0.000 0.932 166 K CB -0.401 32.144 32.500 0.076 0.000 0.715 166 K HN -0.078 nan 8.250 nan 0.000 0.437 167 V N 1.807 121.750 119.914 0.047 0.000 2.295 167 V HA -0.277 3.843 4.120 0.000 0.000 0.246 167 V C 1.951 178.059 176.094 0.025 0.000 1.049 167 V CA 2.127 64.447 62.300 0.033 0.000 1.024 167 V CB -0.706 31.141 31.823 0.039 0.000 0.648 167 V HN 0.395 nan 8.190 nan 0.000 0.447 168 N N 0.543 119.257 118.700 0.025 0.000 2.120 168 N HA -0.133 4.607 4.740 0.000 0.000 0.188 168 N C 1.862 177.381 175.510 0.014 0.000 1.024 168 N CA 1.748 54.808 53.050 0.017 0.000 0.852 168 N CB -0.590 37.904 38.487 0.012 0.000 1.003 168 N HN 0.499 nan 8.380 nan 0.000 0.424 169 A N 1.072 123.901 122.820 0.016 0.000 1.902 169 A HA -0.157 4.163 4.320 0.000 0.000 0.217 169 A C 2.151 179.742 177.584 0.012 0.000 1.181 169 A CA 1.266 53.311 52.037 0.014 0.000 0.623 169 A CB -0.551 18.458 19.000 0.015 0.000 0.818 169 A HN 0.347 nan 8.150 nan 0.000 0.443 170 Q N -0.590 119.219 119.800 0.014 0.000 2.119 170 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 170 Q C 2.125 178.129 176.000 0.007 0.000 0.972 170 Q CA 1.497 57.306 55.803 0.011 0.000 0.847 170 Q CB -0.296 28.449 28.738 0.011 0.000 0.903 170 Q HN 0.497 nan 8.270 nan 0.000 0.433 171 V N 0.871 120.789 119.914 0.007 0.000 2.307 171 V HA -0.263 3.857 4.120 0.000 0.000 0.245 171 V C 2.189 178.285 176.094 0.003 0.000 1.045 171 V CA 1.743 64.045 62.300 0.003 0.000 1.024 171 V CB -0.475 31.352 31.823 0.006 0.000 0.651 171 V HN 0.303 nan 8.190 nan 0.000 0.449 172 R N -0.045 120.458 120.500 0.006 0.000 2.103 172 R HA -0.233 4.107 4.340 0.000 0.000 0.242 172 R C 2.444 178.748 176.300 0.005 0.000 1.142 172 R CA 1.887 57.990 56.100 0.006 0.000 0.960 172 R CB -0.357 29.948 30.300 0.008 0.000 0.858 172 R HN 0.461 nan 8.270 nan 0.000 0.439 173 K N 0.648 121.052 120.400 0.006 0.000 2.057 173 K HA -0.087 4.233 4.320 0.000 0.000 0.206 173 K C 1.997 178.599 176.600 0.004 0.000 1.050 173 K CA 1.063 57.354 56.287 0.007 0.000 0.935 173 K CB 0.084 32.589 32.500 0.009 0.000 0.715 173 K HN -0.018 nan 8.250 nan 0.000 0.439 174 V N 1.000 120.915 119.914 0.001 0.000 2.332 174 V HA -0.244 3.876 4.120 0.000 0.000 0.248 174 V C 2.313 178.402 176.094 -0.008 0.000 1.055 174 V CA 1.600 63.897 62.300 -0.005 0.000 1.038 174 V CB -0.173 31.642 31.823 -0.013 0.000 0.651 174 V HN 0.169 nan 8.190 nan 0.000 0.450 175 V N 0.151 120.061 119.914 -0.006 0.000 2.407 175 V HA -0.229 3.891 4.120 0.000 0.000 0.248 175 V C 2.517 178.610 176.094 -0.002 0.000 1.055 175 V CA 2.053 64.350 62.300 -0.006 0.000 1.049 175 V CB -0.966 30.855 31.823 -0.003 0.000 0.662 175 V HN 0.574 nan 8.190 nan 0.000 0.455 176 A N 0.099 122.920 122.820 0.002 0.000 2.081 176 A HA 0.210 4.530 4.320 0.000 0.000 0.214 176 A C 1.381 178.968 177.584 0.006 0.000 1.158 176 A CA 0.473 52.513 52.037 0.004 0.000 0.724 176 A CB -0.269 18.735 19.000 0.006 0.000 0.826 176 A HN 0.631 nan 8.150 nan 0.000 0.463 177 M N -0.999 118.605 119.600 0.007 0.000 2.202 177 M HA 0.455 4.935 4.480 0.000 0.000 0.316 177 M C 0.312 176.620 176.300 0.013 0.000 1.138 177 M CA -0.185 55.121 55.300 0.011 0.000 1.151 177 M CB 0.426 33.034 32.600 0.013 0.000 1.422 177 M HN 0.050 nan 8.290 nan 0.000 0.471 178 S N 0.284 115.994 115.700 0.017 0.000 2.533 178 S HA 0.004 4.475 4.470 0.000 0.000 0.282 178 S C 0.901 175.518 174.600 0.029 0.000 1.304 178 S CA -0.155 58.057 58.200 0.020 0.000 1.063 178 S CB 0.452 63.664 63.200 0.020 0.000 0.881 178 S HN 0.947 nan 8.310 nan 0.000 0.493 179 E N 2.502 122.721 120.200 0.030 0.000 2.110 179 E HA -0.198 4.152 4.350 0.000 0.000 0.193 179 E C 1.053 177.697 176.600 0.073 0.000 0.988 179 E CA 1.625 58.051 56.400 0.044 0.000 0.804 179 E CB -0.127 29.596 29.700 0.038 0.000 0.745 179 E HN 0.928 nan 8.360 nan 0.000 0.458 180 D N 0.091 120.525 120.400 0.058 0.000 2.371 180 D HA -0.150 4.490 4.640 0.000 0.000 0.221 180 D C 0.853 177.187 176.300 0.057 0.000 0.986 180 D CA 0.662 54.697 54.000 0.058 0.000 0.899 180 D CB -0.274 40.548 40.800 0.036 0.000 0.902 180 D HN 0.326 nan 8.370 nan 0.000 0.530 181 E N -0.740 119.493 120.200 0.056 0.000 2.479 181 E HA 0.077 4.427 4.350 0.000 0.000 0.193 181 E C 1.222 177.868 176.600 0.076 0.000 1.049 181 E CA -0.301 56.130 56.400 0.052 0.000 0.870 181 E CB 0.261 29.982 29.700 0.036 0.000 0.944 181 E HN 0.104 nan 8.360 nan 0.000 0.492 182 L N 0.518 121.812 121.223 0.119 0.000 2.240 182 L HA -0.014 4.326 4.340 0.000 0.000 0.211 182 L C 2.071 179.105 176.870 0.272 0.000 1.106 182 L CA 1.189 56.124 54.840 0.159 0.000 0.793 182 L CB -0.161 41.980 42.059 0.136 0.000 0.927 182 L HN 0.197 nan 8.230 nan 0.000 0.446 183 M N -1.077 118.692 119.600 0.280 0.000 2.117 183 M HA -0.165 4.315 4.480 0.000 0.000 0.262 183 M C 2.075 178.423 176.300 0.081 0.000 1.065 183 M CA 2.038 57.422 55.300 0.140 0.000 1.114 183 M CB -0.885 31.645 32.600 -0.117 0.000 1.361 183 M HN 0.166 nan 8.290 nan 0.000 0.408 184 T N 0.007 114.594 114.554 0.056 0.000 2.746 184 T HA -0.172 4.178 4.350 0.000 0.000 0.267 184 T C 1.645 176.374 174.700 0.048 0.000 1.039 184 T CA 1.775 63.898 62.100 0.038 0.000 1.142 184 T CB -0.319 68.566 68.868 0.027 0.000 0.866 184 T HN 0.500 nan 8.240 nan 0.000 0.444 185 E N 1.495 121.732 120.200 0.062 0.000 2.051 185 E HA -0.062 4.288 4.350 0.000 0.000 0.192 185 E C 2.254 178.890 176.600 0.060 0.000 0.991 185 E CA 1.419 57.851 56.400 0.052 0.000 0.799 185 E CB -0.603 29.126 29.700 0.047 0.000 0.748 185 E HN 0.418 nan 8.360 nan 0.000 0.449 186 A N 1.025 123.906 122.820 0.101 0.000 1.883 186 A HA -0.275 4.045 4.320 0.000 0.000 0.217 186 A C 2.219 179.847 177.584 0.074 0.000 1.186 186 A CA 2.120 54.224 52.037 0.112 0.000 0.624 186 A CB -0.708 18.435 19.000 0.239 0.000 0.822 186 A HN 0.289 nan 8.150 nan 0.000 0.444 187 K N -0.476 119.961 120.400 0.063 0.000 2.026 187 K HA -0.237 4.083 4.320 0.000 0.000 0.208 187 K C 2.010 178.626 176.600 0.025 0.000 1.048 187 K CA 1.828 58.136 56.287 0.035 0.000 0.929 187 K CB -0.295 32.217 32.500 0.020 0.000 0.713 187 K HN 0.536 nan 8.250 nan 0.000 0.439 188 N N 0.336 119.051 118.700 0.026 0.000 2.120 188 N HA -0.132 4.608 4.740 0.000 0.000 0.188 188 N C 1.665 177.185 175.510 0.016 0.000 1.024 188 N CA 1.110 54.171 53.050 0.018 0.000 0.852 188 N CB -0.025 38.473 38.487 0.018 0.000 1.003 188 N HN 0.173 nan 8.380 nan 0.000 0.424 189 L N -0.930 120.304 121.223 0.020 0.000 2.395 189 L HA 0.171 4.511 4.340 0.000 0.000 0.218 189 L C 1.205 178.079 176.870 0.008 0.000 1.130 189 L CA 0.494 55.342 54.840 0.012 0.000 0.826 189 L CB -0.496 41.571 42.059 0.013 0.000 0.941 189 L HN 0.401 nan 8.230 nan 0.000 0.451 190 G N 0.602 109.410 108.800 0.014 0.000 2.246 190 G HA2 -0.223 3.737 3.960 0.000 0.000 0.273 190 G HA3 -0.223 3.737 3.960 0.000 0.000 0.273 190 G C 0.160 175.067 174.900 0.012 0.000 1.055 190 G CA 0.179 45.285 45.100 0.011 0.000 0.851 190 G HN 0.517 nan 8.290 nan 0.000 0.500 191 A N -0.019 122.815 122.820 0.024 0.000 2.305 191 A HA 0.842 5.162 4.320 0.000 0.000 0.322 191 A C -1.883 175.729 177.584 0.046 0.000 1.187 191 A CA -1.655 50.395 52.037 0.021 0.000 0.825 191 A CB 1.132 20.139 19.000 0.012 0.000 1.164 191 A HN 0.131 nan 8.150 nan 0.000 0.498 192 P HA -0.016 nan 4.420 nan 0.000 0.263 192 P C 0.101 177.446 177.300 0.075 0.000 1.195 192 P CA 0.352 63.486 63.100 0.058 0.000 0.762 192 P CB 0.158 31.875 31.700 0.027 0.000 0.799 193 Y N 4.578 124.877 120.300 -0.001 0.000 2.181 193 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 193 Y C 1.905 177.807 175.900 0.002 0.000 1.146 193 Y CA 1.776 59.876 58.100 0.001 0.000 1.164 193 Y CB -0.077 38.384 38.460 0.001 0.000 0.982 193 Y HN 0.318 nan 8.280 nan 0.000 0.515 194 E N -0.123 120.074 120.200 -0.005 0.000 2.110 194 E HA -0.171 4.179 4.350 0.000 0.000 0.193 194 E C 2.192 178.713 176.600 -0.131 0.000 0.988 194 E CA 0.847 57.195 56.400 -0.087 0.000 0.804 194 E CB -0.505 29.209 29.700 0.023 0.000 0.745 194 E HN 0.387 nan 8.360 nan 0.000 0.458 195 L N 0.547 121.722 121.223 -0.080 0.000 2.046 195 L HA -0.158 4.182 4.340 0.000 0.000 0.208 195 L C 2.418 179.226 176.870 -0.103 0.000 1.077 195 L CA 1.146 55.945 54.840 -0.068 0.000 0.747 195 L CB -1.095 40.942 42.059 -0.036 0.000 0.896 195 L HN 0.144 nan 8.230 nan 0.000 0.432 196 L N -1.277 119.858 121.223 -0.146 0.000 2.046 196 L HA -0.181 4.159 4.340 0.000 0.000 0.208 196 L C 2.334 179.078 176.870 -0.210 0.000 1.077 196 L CA 1.354 56.100 54.840 -0.156 0.000 0.747 196 L CB -0.664 41.308 42.059 -0.146 0.000 0.896 196 L HN 0.238 nan 8.230 nan 0.000 0.432 197 L N -0.921 120.088 121.223 -0.356 0.000 2.046 197 L HA -0.221 4.119 4.340 0.000 0.000 0.208 197 L C 2.475 179.253 176.870 -0.154 0.000 1.077 197 L CA 1.764 56.419 54.840 -0.308 0.000 0.747 197 L CB -0.681 41.114 42.059 -0.441 0.000 0.896 197 L HN 0.380 nan 8.230 nan 0.000 0.432 198 Q N -0.239 119.486 119.800 -0.126 0.000 2.119 198 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 198 Q C 2.098 178.066 176.000 -0.052 0.000 0.972 198 Q CA 1.945 57.707 55.803 -0.069 0.000 0.847 198 Q CB -0.340 28.368 28.738 -0.049 0.000 0.903 198 Q HN 0.659 nan 8.270 nan 0.000 0.433 199 I N 0.270 120.805 120.570 -0.058 0.000 2.163 199 I HA -0.343 3.827 4.170 0.000 0.000 0.243 199 I C 2.367 178.462 176.117 -0.036 0.000 1.085 199 I CA 1.702 62.979 61.300 -0.039 0.000 1.347 199 I CB -0.366 37.612 38.000 -0.038 0.000 1.044 199 I HN 0.247 nan 8.210 nan 0.000 0.408 200 K N 1.435 121.805 120.400 -0.050 0.000 2.032 200 K HA -0.221 4.099 4.320 0.000 0.000 0.209 200 K C 2.119 178.703 176.600 -0.027 0.000 1.048 200 K CA 1.614 57.879 56.287 -0.038 0.000 0.927 200 K CB -0.012 32.459 32.500 -0.048 0.000 0.712 200 K HN 0.173 nan 8.250 nan 0.000 0.441 201 K N 0.128 120.508 120.400 -0.033 0.000 2.057 201 K HA -0.114 4.206 4.320 0.000 0.000 0.206 201 K C 1.618 178.210 176.600 -0.013 0.000 1.050 201 K CA 1.623 57.897 56.287 -0.021 0.000 0.935 201 K CB -0.014 32.472 32.500 -0.023 0.000 0.715 201 K HN 0.230 nan 8.250 nan 0.000 0.439 202 D N -0.727 119.665 120.400 -0.013 0.000 2.277 202 D HA -0.015 4.625 4.640 0.000 0.000 0.208 202 D C 1.102 177.400 176.300 -0.002 0.000 0.962 202 D CA 1.075 55.071 54.000 -0.006 0.000 0.865 202 D CB 0.181 40.978 40.800 -0.005 0.000 0.939 202 D HN 0.405 nan 8.370 nan 0.000 0.510 203 G N 1.086 109.883 108.800 -0.005 0.000 2.143 203 G HA2 -0.308 3.652 3.960 0.000 0.000 0.248 203 G HA3 -0.308 3.652 3.960 0.000 0.000 0.248 203 G C 0.198 175.098 174.900 0.002 0.000 0.991 203 G CA 0.841 45.940 45.100 -0.001 0.000 0.689 203 G HN 0.560 nan 8.290 nan 0.000 0.522 204 K N -1.370 119.031 120.400 0.001 0.000 2.625 204 K HA 0.621 4.941 4.320 0.000 0.000 0.284 204 K C -0.246 176.356 176.600 0.005 0.000 0.984 204 K CA -1.388 54.903 56.287 0.006 0.000 0.865 204 K CB 0.771 33.278 32.500 0.011 0.000 1.468 204 K HN 0.127 nan 8.250 nan 0.000 0.407 205 L N 2.113 123.342 121.223 0.010 0.000 2.514 205 L HA 0.057 4.397 4.340 0.000 0.000 0.280 205 L C -1.180 175.701 176.870 0.018 0.000 1.223 205 L CA -1.108 53.740 54.840 0.014 0.000 0.864 205 L CB 0.450 42.523 42.059 0.023 0.000 1.118 205 L HN 0.673 nan 8.230 nan 0.000 0.494 206 P HA 0.000 nan 4.420 nan 0.000 0.245 206 P C -0.217 177.103 177.300 0.034 0.000 1.206 206 P CA 0.511 63.624 63.100 0.021 0.000 0.781 206 P CB 0.219 31.928 31.700 0.015 0.000 0.994 207 V N -4.057 115.882 119.914 0.041 0.000 3.040 207 V HA 0.508 4.628 4.120 0.000 0.000 0.312 207 V C 0.047 176.179 176.094 0.063 0.000 1.115 207 V CA -1.352 60.980 62.300 0.054 0.000 0.998 207 V CB 1.859 33.718 31.823 0.060 0.000 1.042 207 V HN -0.327 nan 8.190 nan 0.000 0.433 208 V N 2.532 122.489 119.914 0.072 0.000 2.872 208 V HA 0.249 4.369 4.120 0.000 0.000 0.307 208 V C 0.199 176.374 176.094 0.136 0.000 1.072 208 V CA 0.451 62.816 62.300 0.109 0.000 1.148 208 V CB 0.960 32.843 31.823 0.100 0.000 0.954 208 V HN 1.077 nan 8.190 nan 0.000 0.490 209 N N 3.353 122.176 118.700 0.206 0.000 2.540 209 N HA 0.392 5.132 4.740 0.000 0.000 0.275 209 N C -1.262 174.452 175.510 0.341 0.000 1.053 209 N CA -0.406 52.775 53.050 0.217 0.000 0.876 209 N CB 0.670 39.230 38.487 0.121 0.000 1.284 209 N HN 0.301 nan 8.380 nan 0.000 0.518 210 F N 1.375 121.373 119.950 0.081 0.000 2.377 210 F HA 0.661 5.188 4.527 0.000 0.000 0.328 210 F C 1.103 176.982 175.800 0.133 0.000 1.094 210 F CA -1.160 56.901 58.000 0.101 0.000 1.093 210 F CB 1.145 40.259 39.000 0.189 0.000 1.214 210 F HN 0.449 nan 8.300 nan 0.000 0.518 211 A N 1.632 124.566 122.820 0.191 0.000 2.354 211 A HA 0.761 5.081 4.320 0.000 0.000 0.269 211 A C -0.565 177.182 177.584 0.272 0.000 1.109 211 A CA 0.220 52.349 52.037 0.154 0.000 0.800 211 A CB -0.052 18.964 19.000 0.027 0.000 1.045 211 A HN 1.062 nan 8.150 nan 0.000 0.489 212 A N 0.810 123.751 122.820 0.201 0.000 2.604 212 A HA 0.786 5.106 4.320 0.000 0.000 0.295 212 A C 0.224 177.870 177.584 0.102 0.000 1.067 212 A CA 0.099 52.243 52.037 0.179 0.000 0.683 212 A CB 0.660 19.703 19.000 0.071 0.000 1.281 212 A HN 2.790 nan 8.150 nan 0.000 0.407 213 G N -0.390 108.461 108.800 0.086 0.000 2.694 213 G HA2 0.462 4.422 3.960 0.000 0.000 0.247 213 G HA3 0.462 4.422 3.960 0.000 0.000 0.247 213 G C 1.238 176.169 174.900 0.051 0.000 0.989 213 G CA 1.167 46.303 45.100 0.061 0.000 1.252 213 G HN 2.948 nan 8.290 nan 0.000 0.483 214 G N -1.248 107.584 108.800 0.052 0.000 2.318 214 G HA2 0.100 4.060 3.960 0.000 0.000 0.172 214 G HA3 0.100 4.060 3.960 0.000 0.000 0.172 214 G C 0.385 175.312 174.900 0.047 0.000 1.002 214 G CA 0.220 45.343 45.100 0.038 0.000 0.697 214 G HN 1.733 nan 8.290 nan 0.000 0.483 215 V N 2.093 122.045 119.914 0.064 0.000 2.403 215 V HA 0.511 4.631 4.120 0.000 0.000 0.265 215 V C 1.299 177.452 176.094 0.098 0.000 1.034 215 V CA 1.209 63.551 62.300 0.069 0.000 1.036 215 V CB 0.788 32.653 31.823 0.069 0.000 1.032 215 V HN 0.809 nan 8.190 nan 0.000 0.478 216 A N 4.258 127.139 122.820 0.102 0.000 2.259 216 A HA 0.376 4.696 4.320 0.000 0.000 0.213 216 A C 1.010 178.744 177.584 0.250 0.000 1.209 216 A CA 0.692 52.821 52.037 0.154 0.000 0.910 216 A CB 0.409 19.466 19.000 0.096 0.000 0.946 216 A HN 0.740 nan 8.150 nan 0.000 0.497 217 T N -5.105 109.533 114.554 0.139 0.000 2.901 217 T HA 0.550 4.900 4.350 0.000 0.000 0.293 217 T C -2.574 172.103 174.700 -0.038 0.000 1.084 217 T CA -1.624 60.524 62.100 0.080 0.000 1.008 217 T CB 1.815 70.721 68.868 0.063 0.000 1.170 217 T HN -0.167 nan 8.240 nan 0.000 0.509 218 P HA -0.053 nan 4.420 nan 0.000 0.216 218 P C 1.718 179.002 177.300 -0.027 0.000 1.153 218 P CA 1.775 64.807 63.100 -0.113 0.000 0.858 218 P CB -0.292 31.325 31.700 -0.139 0.000 0.789 219 A N 0.020 122.839 122.820 -0.001 0.000 1.908 219 A HA -0.256 4.064 4.320 0.000 0.000 0.218 219 A C 1.996 179.596 177.584 0.026 0.000 1.181 219 A CA 2.247 54.303 52.037 0.031 0.000 0.627 219 A CB -1.493 17.524 19.000 0.028 0.000 0.818 219 A HN 0.116 nan 8.150 nan 0.000 0.445 220 D N 0.079 120.488 120.400 0.015 0.000 2.123 220 D HA -0.088 4.552 4.640 0.000 0.000 0.196 220 D C 2.227 178.523 176.300 -0.007 0.000 0.992 220 D CA 1.617 55.623 54.000 0.009 0.000 0.833 220 D CB -0.494 40.318 40.800 0.021 0.000 0.954 220 D HN 0.454 nan 8.370 nan 0.000 0.455 221 A N 1.060 123.871 122.820 -0.014 0.000 1.873 221 A HA -0.003 4.317 4.320 0.000 0.000 0.215 221 A C 2.335 179.885 177.584 -0.057 0.000 1.186 221 A CA 2.196 54.208 52.037 -0.042 0.000 0.616 221 A CB -0.760 18.210 19.000 -0.049 0.000 0.823 221 A HN 0.233 nan 8.150 nan 0.000 0.442 222 A N -0.396 122.425 122.820 0.002 0.000 1.902 222 A HA -0.050 4.270 4.320 0.000 0.000 0.217 222 A C 2.124 179.722 177.584 0.023 0.000 1.181 222 A CA 1.772 53.850 52.037 0.068 0.000 0.623 222 A CB -0.670 18.433 19.000 0.171 0.000 0.818 222 A HN 0.741 nan 8.150 nan 0.000 0.443 223 L N -0.779 120.457 121.223 0.022 0.000 2.013 223 L HA -0.200 4.140 4.340 0.000 0.000 0.212 223 L C 2.299 179.129 176.870 -0.065 0.000 1.073 223 L CA 2.294 57.136 54.840 0.003 0.000 0.753 223 L CB -0.574 41.487 42.059 0.003 0.000 0.890 223 L HN 0.313 nan 8.230 nan 0.000 0.432 224 M N -1.308 118.236 119.600 -0.092 0.000 2.159 224 M HA -0.175 4.305 4.480 0.000 0.000 0.263 224 M C 2.160 178.319 176.300 -0.235 0.000 1.063 224 M CA 1.525 56.750 55.300 -0.125 0.000 1.110 224 M CB -1.182 31.358 32.600 -0.100 0.000 1.374 224 M HN 0.310 nan 8.290 nan 0.000 0.411 225 M N -0.468 118.905 119.600 -0.378 0.000 2.175 225 M HA -0.150 4.330 4.480 0.000 0.000 0.264 225 M C 2.121 177.950 176.300 -0.784 0.000 1.063 225 M CA 1.446 56.301 55.300 -0.742 0.000 1.119 225 M CB -1.532 30.337 32.600 -1.219 0.000 1.377 225 M HN 0.273 nan 8.290 nan 0.000 0.415 226 Q N 0.918 120.443 119.800 -0.459 0.000 2.181 226 Q HA -0.052 4.288 4.340 0.000 0.000 0.205 226 Q C 1.646 177.606 176.000 -0.067 0.000 0.980 226 Q CA 1.396 57.140 55.803 -0.098 0.000 0.862 226 Q CB -0.368 28.436 28.738 0.109 0.000 0.905 226 Q HN 0.572 nan 8.270 nan 0.000 0.429 227 L N -1.534 119.628 121.223 -0.101 0.000 2.591 227 L HA 0.257 4.597 4.340 0.000 0.000 0.228 227 L C 1.023 177.852 176.870 -0.069 0.000 1.133 227 L CA 0.463 55.267 54.840 -0.060 0.000 0.880 227 L CB 0.004 42.035 42.059 -0.048 0.000 1.033 227 L HN 0.504 nan 8.230 nan 0.000 0.450 228 G N -0.362 108.367 108.800 -0.119 0.000 2.168 228 G HA2 -0.195 3.765 3.960 0.000 0.000 0.197 228 G HA3 -0.195 3.765 3.960 0.000 0.000 0.197 228 G C 0.388 175.220 174.900 -0.113 0.000 0.997 228 G CA -0.181 44.861 45.100 -0.098 0.000 0.658 228 G HN 0.424 nan 8.290 nan 0.000 0.513 229 A N 0.168 122.891 122.820 -0.162 0.000 2.483 229 A HA 0.502 4.822 4.320 0.000 0.000 0.238 229 A C 1.059 178.503 177.584 -0.234 0.000 1.070 229 A CA 0.861 52.798 52.037 -0.166 0.000 0.770 229 A CB 0.296 19.175 19.000 -0.203 0.000 1.008 229 A HN 0.175 nan 8.150 nan 0.000 0.497 230 D N 0.404 120.681 120.400 -0.205 0.000 2.340 230 D HA 0.334 4.974 4.640 0.000 0.000 0.220 230 D C 0.810 176.694 176.300 -0.693 0.000 1.039 230 D CA 1.594 55.453 54.000 -0.236 0.000 0.866 230 D CB 0.411 41.248 40.800 0.062 0.000 0.913 230 D HN 0.892 nan 8.370 nan 0.000 0.523 231 G N -0.942 107.204 108.800 -1.090 0.000 2.324 231 G HA2 0.298 4.258 3.960 0.000 0.000 0.293 231 G HA3 0.298 4.258 3.960 0.000 0.000 0.293 231 G C -1.952 172.233 174.900 -1.192 0.000 1.297 231 G CA -0.666 43.469 45.100 -1.608 0.000 0.853 231 G HN -0.044 nan 8.290 nan 0.000 0.535 232 V N 0.132 119.598 119.914 -0.746 0.000 2.686 232 V HA 0.643 4.763 4.120 0.000 0.000 0.306 232 V C -1.084 174.996 176.094 -0.024 0.000 1.065 232 V CA -0.622 61.556 62.300 -0.203 0.000 0.894 232 V CB 1.707 33.435 31.823 -0.158 0.000 1.004 232 V HN 0.634 nan 8.190 nan 0.000 0.424 233 F N 3.601 123.642 119.950 0.152 0.000 2.404 233 F HA 0.741 5.268 4.527 0.000 0.000 0.339 233 F C 0.163 176.016 175.800 0.089 0.000 1.105 233 F CA -0.414 57.671 58.000 0.141 0.000 1.087 233 F CB 1.891 40.971 39.000 0.132 0.000 1.143 233 F HN 0.173 nan 8.300 nan 0.000 0.491 234 V N 1.942 122.015 119.914 0.266 0.000 2.876 234 V HA 0.748 4.868 4.120 0.000 0.000 0.312 234 V C 0.215 176.421 176.094 0.186 0.000 1.085 234 V CA -0.914 61.499 62.300 0.189 0.000 0.945 234 V CB 1.641 33.548 31.823 0.140 0.000 1.017 234 V HN 0.893 nan 8.190 nan 0.000 0.428 235 G N 0.719 109.608 108.800 0.148 0.000 2.532 235 G HA2 0.412 4.372 3.960 0.000 0.000 0.291 235 G HA3 0.412 4.372 3.960 0.000 0.000 0.291 235 G C 0.858 175.844 174.900 0.143 0.000 1.349 235 G CA 0.145 45.325 45.100 0.135 0.000 1.038 235 G HN 0.649 nan 8.290 nan 0.000 0.518 236 S N -0.497 115.289 115.700 0.143 0.000 2.474 236 S HA -0.072 4.398 4.470 0.000 0.000 0.235 236 S C 2.419 177.102 174.600 0.139 0.000 0.997 236 S CA 1.055 59.375 58.200 0.201 0.000 0.949 236 S CB -0.281 62.997 63.200 0.130 0.000 0.766 236 S HN 0.799 nan 8.310 nan 0.000 0.517 237 G N 1.925 110.740 108.800 0.026 0.000 2.462 237 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 237 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 237 G C 1.247 175.983 174.900 -0.274 0.000 1.121 237 G CA 0.457 45.500 45.100 -0.094 0.000 0.758 237 G HN 0.506 nan 8.290 nan 0.000 0.559 238 I N -0.232 120.171 120.570 -0.279 0.000 2.185 238 I HA -0.232 3.938 4.170 0.000 0.000 0.246 238 I C 2.078 177.856 176.117 -0.566 0.000 1.088 238 I CA 1.294 62.297 61.300 -0.497 0.000 1.347 238 I CB -0.243 37.473 38.000 -0.473 0.000 1.041 238 I HN 0.138 nan 8.210 nan 0.000 0.415 239 F N 0.398 120.303 119.950 -0.076 0.000 2.789 239 F HA 0.027 4.554 4.527 0.000 0.000 0.300 239 F C 2.142 177.901 175.800 -0.067 0.000 1.132 239 F CA 0.475 58.446 58.000 -0.048 0.000 1.404 239 F CB -0.344 38.646 39.000 -0.016 0.000 1.114 239 F HN -0.143 nan 8.300 nan 0.000 0.584 240 K N -0.038 120.366 120.400 0.006 0.000 2.365 240 K HA 0.008 4.328 4.320 0.000 0.000 0.197 240 K C 1.278 177.825 176.600 -0.087 0.000 1.042 240 K CA 0.149 56.418 56.287 -0.030 0.000 0.987 240 K CB 0.070 32.539 32.500 -0.051 0.000 0.779 240 K HN 0.120 nan 8.250 nan 0.000 0.484 241 S N 0.777 116.369 115.700 -0.179 0.000 2.589 241 S HA -0.052 4.418 4.470 0.000 0.000 0.265 241 S C 0.437 174.995 174.600 -0.070 0.000 1.342 241 S CA -0.264 57.823 58.200 -0.189 0.000 1.005 241 S CB 0.767 63.761 63.200 -0.343 0.000 0.909 241 S HN 0.138 nan 8.310 nan 0.000 0.555 242 D N 0.905 121.282 120.400 -0.038 0.000 2.178 242 D HA 0.020 4.660 4.640 0.000 0.000 0.202 242 D C 0.419 176.728 176.300 0.016 0.000 0.974 242 D CA 0.954 54.953 54.000 -0.001 0.000 0.841 242 D CB -0.046 40.760 40.800 0.010 0.000 0.953 242 D HN 0.423 nan 8.370 nan 0.000 0.478 243 N N -0.672 118.043 118.700 0.024 0.000 2.727 243 N HA 0.154 4.894 4.740 0.000 0.000 0.252 243 N C -2.271 173.265 175.510 0.043 0.000 1.283 243 N CA -1.719 51.355 53.050 0.041 0.000 0.782 243 N CB 1.308 39.826 38.487 0.051 0.000 1.199 243 N HN -0.230 nan 8.380 nan 0.000 0.520 244 P HA -0.115 nan 4.420 nan 0.000 0.215 244 P C 1.143 178.418 177.300 -0.043 0.000 1.157 244 P CA 1.394 64.444 63.100 -0.082 0.000 0.874 244 P CB 0.367 32.039 31.700 -0.046 0.000 0.790 245 A N -0.089 122.747 122.820 0.027 0.000 1.892 245 A HA -0.291 4.029 4.320 0.000 0.000 0.218 245 A C 2.312 179.914 177.584 0.030 0.000 1.188 245 A CA 2.386 54.446 52.037 0.038 0.000 0.631 245 A CB -1.318 17.714 19.000 0.053 0.000 0.822 245 A HN 0.166 nan 8.150 nan 0.000 0.447 246 K N -1.919 118.507 120.400 0.044 0.000 2.062 246 K HA -0.092 4.228 4.320 0.000 0.000 0.205 246 K C 1.826 178.444 176.600 0.029 0.000 1.051 246 K CA 1.385 57.693 56.287 0.035 0.000 0.941 246 K CB -0.312 32.214 32.500 0.043 0.000 0.719 246 K HN 0.388 nan 8.250 nan 0.000 0.440 247 F N 1.177 121.085 119.950 -0.069 0.000 2.102 247 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 247 F C 2.055 177.796 175.800 -0.098 0.000 1.105 247 F CA 1.568 59.518 58.000 -0.083 0.000 1.239 247 F CB -0.331 38.604 39.000 -0.109 0.000 0.991 247 F HN 0.120 nan 8.300 nan 0.000 0.474 248 A N 0.465 123.330 122.820 0.075 0.000 1.883 248 A HA -0.237 4.083 4.320 0.000 0.000 0.217 248 A C 2.239 179.792 177.584 -0.052 0.000 1.186 248 A CA 2.016 54.047 52.037 -0.009 0.000 0.624 248 A CB -0.699 18.275 19.000 -0.043 0.000 0.822 248 A HN 0.438 nan 8.150 nan 0.000 0.444 249 K N -0.321 120.052 120.400 -0.044 0.000 2.057 249 K HA -0.082 4.238 4.320 0.000 0.000 0.207 249 K C 2.313 178.865 176.600 -0.080 0.000 1.049 249 K CA 1.168 57.429 56.287 -0.044 0.000 0.931 249 K CB -0.387 32.099 32.500 -0.024 0.000 0.714 249 K HN 0.447 nan 8.250 nan 0.000 0.440 250 A N 1.904 124.639 122.820 -0.142 0.000 1.902 250 A HA -0.145 4.175 4.320 0.000 0.000 0.217 250 A C 2.122 179.586 177.584 -0.200 0.000 1.181 250 A CA 1.147 53.073 52.037 -0.185 0.000 0.623 250 A CB -0.412 18.423 19.000 -0.276 0.000 0.818 250 A HN 0.091 nan 8.150 nan 0.000 0.443 251 I N -0.035 120.380 120.570 -0.257 0.000 2.163 251 I HA -0.187 3.983 4.170 0.000 0.000 0.243 251 I C 2.530 178.589 176.117 -0.098 0.000 1.085 251 I CA 1.201 62.392 61.300 -0.181 0.000 1.347 251 I CB -1.444 36.472 38.000 -0.140 0.000 1.044 251 I HN 0.138 nan 8.210 nan 0.000 0.408 252 V N 0.893 120.761 119.914 -0.077 0.000 2.287 252 V HA -0.264 3.856 4.120 0.000 0.000 0.248 252 V C 2.483 178.549 176.094 -0.047 0.000 1.053 252 V CA 1.783 64.050 62.300 -0.056 0.000 1.027 252 V CB -0.631 31.169 31.823 -0.038 0.000 0.646 252 V HN 0.430 nan 8.190 nan 0.000 0.447 253 E N -0.007 120.178 120.200 -0.026 0.000 2.072 253 E HA -0.141 4.209 4.350 0.000 0.000 0.191 253 E C 2.331 178.957 176.600 0.043 0.000 0.985 253 E CA 1.158 57.578 56.400 0.034 0.000 0.801 253 E CB -0.324 29.401 29.700 0.041 0.000 0.750 253 E HN 0.591 nan 8.360 nan 0.000 0.452 254 A N 0.820 123.639 122.820 -0.002 0.000 1.933 254 A HA -0.180 4.140 4.320 0.000 0.000 0.218 254 A C 2.334 179.945 177.584 0.045 0.000 1.175 254 A CA 1.846 53.894 52.037 0.019 0.000 0.628 254 A CB -0.762 18.227 19.000 -0.019 0.000 0.814 254 A HN 0.169 nan 8.150 nan 0.000 0.444 255 T N -0.440 114.110 114.554 -0.007 0.000 2.812 255 T HA -0.084 4.266 4.350 0.000 0.000 0.264 255 T C 2.023 176.741 174.700 0.030 0.000 1.042 255 T CA 1.832 63.919 62.100 -0.023 0.000 1.140 255 T CB -0.427 68.382 68.868 -0.098 0.000 0.870 255 T HN 0.563 nan 8.240 nan 0.000 0.445 256 T N 1.012 115.527 114.554 -0.064 0.000 2.701 256 T HA -0.074 4.276 4.350 0.000 0.000 0.263 256 T C 0.855 175.372 174.700 -0.305 0.000 1.040 256 T CA 0.927 62.891 62.100 -0.226 0.000 1.147 256 T CB -0.202 68.399 68.868 -0.444 0.000 0.865 256 T HN 0.434 nan 8.240 nan 0.000 0.426 257 H N 1.295 120.351 119.070 -0.023 0.000 2.423 257 H HA 0.221 4.777 4.556 0.000 0.000 0.227 257 H C 0.565 175.796 175.328 -0.161 0.000 1.596 257 H CA -0.654 55.307 56.048 -0.145 0.000 1.207 257 H CB -0.648 29.033 29.762 -0.136 0.000 1.595 257 H HN 0.498 nan 8.280 nan 0.000 0.534 258 F N 0.298 120.208 119.950 -0.066 0.000 2.699 258 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 258 F C 1.582 177.308 175.800 -0.125 0.000 1.154 258 F CA 0.564 58.523 58.000 -0.069 0.000 1.457 258 F CB -0.132 38.834 39.000 -0.058 0.000 1.106 258 F HN 0.056 nan 8.300 nan 0.000 0.585 259 T N -4.066 110.164 114.554 -0.539 0.000 3.092 259 T HA 0.104 4.454 4.350 0.000 0.000 0.258 259 T C 0.245 174.293 174.700 -1.086 0.000 1.031 259 T CA -0.226 61.425 62.100 -0.748 0.000 0.925 259 T CB -0.426 68.108 68.868 -0.556 0.000 1.036 259 T HN 0.172 nan 8.240 nan 0.000 0.544 260 D N 1.052 121.069 120.400 -0.639 0.000 2.494 260 D HA 0.183 4.823 4.640 0.000 0.000 0.217 260 D C 0.087 176.191 176.300 -0.327 0.000 1.153 260 D CA -0.817 52.918 54.000 -0.441 0.000 0.954 260 D CB -0.011 40.644 40.800 -0.241 0.000 1.034 260 D HN 0.253 nan 8.370 nan 0.000 0.518 261 Y N 1.969 122.252 120.300 -0.028 0.000 2.314 261 Y HA -0.030 4.521 4.550 0.000 0.000 0.293 261 Y C 2.258 178.144 175.900 -0.023 0.000 1.129 261 Y CA 0.575 58.664 58.100 -0.017 0.000 1.201 261 Y CB -0.103 38.350 38.460 -0.013 0.000 0.999 261 Y HN 0.251 nan 8.280 nan 0.000 0.541 262 K N -0.226 120.219 120.400 0.075 0.000 2.057 262 K HA -0.167 4.153 4.320 0.000 0.000 0.207 262 K C 2.042 178.642 176.600 0.001 0.000 1.049 262 K CA 1.375 57.680 56.287 0.030 0.000 0.931 262 K CB -0.666 31.833 32.500 -0.001 0.000 0.714 262 K HN 0.221 nan 8.250 nan 0.000 0.440 263 L N 1.804 123.006 121.223 -0.035 0.000 2.046 263 L HA -0.133 4.207 4.340 0.000 0.000 0.208 263 L C 2.022 178.883 176.870 -0.016 0.000 1.077 263 L CA 1.508 56.320 54.840 -0.047 0.000 0.747 263 L CB -0.307 41.698 42.059 -0.090 0.000 0.896 263 L HN 0.095 nan 8.230 nan 0.000 0.432 264 I N -0.437 120.142 120.570 0.014 0.000 2.394 264 I HA -0.251 3.919 4.170 0.000 0.000 0.251 264 I C 2.582 178.717 176.117 0.031 0.000 1.136 264 I CA 1.010 62.332 61.300 0.037 0.000 1.425 264 I CB -0.652 37.408 38.000 0.099 0.000 1.079 264 I HN 0.359 nan 8.210 nan 0.000 0.425 265 A N 0.607 123.453 122.820 0.042 0.000 1.883 265 A HA -0.207 4.113 4.320 0.000 0.000 0.217 265 A C 2.256 179.844 177.584 0.007 0.000 1.186 265 A CA 1.605 53.658 52.037 0.027 0.000 0.624 265 A CB -0.419 18.599 19.000 0.030 0.000 0.822 265 A HN 0.332 nan 8.150 nan 0.000 0.444 266 E N 0.238 120.436 120.200 -0.002 0.000 2.077 266 E HA -0.137 4.213 4.350 0.000 0.000 0.193 266 E C 2.047 178.635 176.600 -0.020 0.000 0.989 266 E CA 1.015 57.408 56.400 -0.012 0.000 0.800 266 E CB -0.553 29.136 29.700 -0.018 0.000 0.746 266 E HN 0.697 nan 8.360 nan 0.000 0.452 267 L N 0.916 122.121 121.223 -0.029 0.000 2.191 267 L HA -0.116 4.225 4.340 0.000 0.000 0.212 267 L C 2.142 178.974 176.870 -0.064 0.000 1.103 267 L CA 0.847 55.654 54.840 -0.056 0.000 0.769 267 L CB -0.316 41.702 42.059 -0.068 0.000 0.908 267 L HN -0.030 nan 8.230 nan 0.000 0.438 268 S N -0.905 114.774 115.700 -0.034 0.000 2.607 268 S HA 0.012 4.482 4.470 0.000 0.000 0.224 268 S C 0.824 175.425 174.600 0.001 0.000 0.969 268 S CA 0.422 58.609 58.200 -0.021 0.000 0.927 268 S CB -0.091 63.108 63.200 -0.002 0.000 0.772 268 S HN 0.353 nan 8.310 nan 0.000 0.533 269 K N 0.000 120.400 120.400 -0.000 0.000 2.780 269 K HA 0.000 4.320 4.320 0.000 0.000 0.191 269 K CA 0.000 56.295 56.287 0.013 0.000 0.838 269 K CB 0.000 32.504 32.500 0.007 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543