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 2pmz_1_G DATA FIRST_RESID 11 DATA SEQUENCE PYLEEKVKQA SNILPQKIVD DLKNLILNKE IIVTRDEIDK IFDLAIKEYS DATA SEQUENCE EGLIAPGEAI GIVAAQSVGE PGTQMTXXXX XXXXXXXXXX XLGLPRLIEI DATA SEQUENCE VDAKKVPSTP MMTIYLTDEY KRDRDKALEV ARKLEYXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXKRA IVQKKGDEYI ILTDGSNLSG DATA SEQUENCE VLSVKGVDVA KVETNNIREI EEVFGIEAAR EIIIREISKV LAEQGLDVDI DATA SEQUENCE RHILLIADVM TRTGIVRQIG RHGVTGEKNS VLARAAFEVT VKHLLDAAAR DATA SEQUENCE GDVEEFKGVV ENIIIGHPIK LGTGMVELTM RPILR 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.296 177.300 -0.007 0.000 1.155 11 P CA 0.000 63.111 63.100 0.019 0.000 0.800 11 P CB 0.000 31.637 31.700 -0.105 0.000 0.726 12 Y N 0.685 120.993 120.300 0.014 0.000 2.553 12 Y HA 0.294 4.844 4.550 0.000 0.000 0.303 12 Y C 1.286 177.201 175.900 0.026 0.000 1.194 12 Y CA 0.373 58.483 58.100 0.017 0.000 1.305 12 Y CB -0.104 38.365 38.460 0.015 0.000 1.045 12 Y HN 0.047 nan 8.280 nan 0.000 0.514 13 L N -1.518 119.810 121.223 0.175 0.000 3.439 13 L HA 0.241 4.581 4.340 0.000 0.000 0.313 13 L C 1.146 178.063 176.870 0.079 0.000 1.292 13 L CA -0.041 54.873 54.840 0.124 0.000 1.020 13 L CB 0.305 42.435 42.059 0.119 0.000 1.424 13 L HN 0.059 nan 8.230 nan 0.000 0.612 14 E N 1.409 121.643 120.200 0.056 0.000 2.007 14 E HA -0.293 4.057 4.350 0.000 0.000 0.203 14 E C 1.643 178.260 176.600 0.028 0.000 1.020 14 E CA 1.944 58.360 56.400 0.027 0.000 0.845 14 E CB 0.056 29.759 29.700 0.004 0.000 0.779 14 E HN 0.474 nan 8.360 nan 0.000 0.466 15 E N 1.306 121.524 120.200 0.031 0.000 2.068 15 E HA -0.331 4.019 4.350 0.000 0.000 0.207 15 E C 1.960 178.587 176.600 0.045 0.000 1.032 15 E CA 1.960 58.380 56.400 0.035 0.000 0.839 15 E CB -0.028 29.698 29.700 0.042 0.000 0.758 15 E HN 0.095 nan 8.360 nan 0.000 0.457 16 K N -0.000 120.445 120.400 0.076 0.000 2.052 16 K HA -0.210 4.110 4.320 0.000 0.000 0.215 16 K C 2.200 178.801 176.600 0.002 0.000 1.053 16 K CA 1.847 58.194 56.287 0.099 0.000 0.934 16 K CB -0.542 32.066 32.500 0.181 0.000 0.717 16 K HN 0.116 nan 8.250 nan 0.000 0.450 17 V N 1.599 121.513 119.914 0.000 0.000 2.515 17 V HA -0.262 3.858 4.120 0.000 0.000 0.250 17 V C 1.706 177.779 176.094 -0.035 0.000 1.058 17 V CA 1.681 63.959 62.300 -0.037 0.000 1.064 17 V CB -0.216 31.597 31.823 -0.016 0.000 0.675 17 V HN 0.315 nan 8.190 nan 0.000 0.461 18 K N -0.385 120.008 120.400 -0.012 0.000 1.968 18 K HA -0.237 4.083 4.320 0.000 0.000 0.215 18 K C 2.184 178.775 176.600 -0.015 0.000 1.040 18 K CA 1.826 58.107 56.287 -0.010 0.000 0.959 18 K CB -0.589 31.912 32.500 0.002 0.000 0.740 18 K HN 0.420 nan 8.250 nan 0.000 0.443 19 Q N 0.598 120.397 119.800 -0.002 0.000 2.182 19 Q HA -0.284 4.056 4.340 0.000 0.000 0.213 19 Q C 1.989 177.976 176.000 -0.022 0.000 1.000 19 Q CA 2.123 57.930 55.803 0.005 0.000 0.889 19 Q CB -0.159 28.602 28.738 0.038 0.000 0.932 19 Q HN 0.446 nan 8.270 nan 0.000 0.415 20 A N 0.096 122.867 122.820 -0.082 0.000 1.855 20 A HA -0.094 4.226 4.320 0.000 0.000 0.213 20 A C 2.043 179.565 177.584 -0.103 0.000 1.195 20 A CA 1.313 53.252 52.037 -0.164 0.000 0.610 20 A CB -0.655 18.102 19.000 -0.405 0.000 0.837 20 A HN 0.535 nan 8.150 nan 0.000 0.444 21 S N 0.018 115.665 115.700 -0.089 0.000 2.653 21 S HA -0.046 4.424 4.470 0.000 0.000 0.233 21 S C 1.029 175.616 174.600 -0.023 0.000 0.970 21 S CA 0.912 59.079 58.200 -0.055 0.000 0.947 21 S CB -0.631 62.539 63.200 -0.050 0.000 0.771 21 S HN 0.525 nan 8.310 nan 0.000 0.538 22 N N 1.079 119.769 118.700 -0.017 0.000 2.388 22 N HA 0.286 5.026 4.740 0.000 0.000 0.176 22 N C 1.375 176.890 175.510 0.009 0.000 1.062 22 N CA 0.557 53.606 53.050 -0.003 0.000 0.895 22 N CB -0.082 38.404 38.487 -0.001 0.000 1.018 22 N HN 0.484 nan 8.380 nan 0.000 0.456 23 I N 0.733 121.315 120.570 0.020 0.000 2.500 23 I HA -0.121 4.049 4.170 0.000 0.000 0.252 23 I C 2.049 178.205 176.117 0.065 0.000 1.142 23 I CA 0.498 61.825 61.300 0.046 0.000 1.451 23 I CB -0.041 38.012 38.000 0.088 0.000 1.093 23 I HN 0.014 nan 8.210 nan 0.000 0.430 24 L N 1.580 122.849 121.223 0.076 0.000 1.970 24 L HA -0.143 4.197 4.340 0.000 0.000 0.212 24 L C -0.032 176.862 176.870 0.040 0.000 1.071 24 L CA 1.810 56.700 54.840 0.083 0.000 0.751 24 L CB -2.037 40.053 42.059 0.052 0.000 0.889 24 L HN 0.181 nan 8.230 nan 0.000 0.432 25 P HA -0.224 nan 4.420 nan 0.000 0.217 25 P C 1.209 178.511 177.300 0.004 0.000 1.148 25 P CA 1.585 64.690 63.100 0.009 0.000 0.828 25 P CB -0.072 31.631 31.700 0.004 0.000 0.783 26 Q N -0.378 119.423 119.800 0.002 0.000 2.167 26 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 26 Q C 1.514 177.503 176.000 -0.017 0.000 0.970 26 Q CA 0.898 56.696 55.803 -0.008 0.000 0.855 26 Q CB -0.218 28.514 28.738 -0.010 0.000 0.911 26 Q HN 0.217 nan 8.270 nan 0.000 0.438 27 K N 1.009 121.399 120.400 -0.017 0.000 2.596 27 K HA 0.151 4.471 4.320 0.000 0.000 0.211 27 K C -0.167 176.429 176.600 -0.007 0.000 1.046 27 K CA -0.304 55.965 56.287 -0.031 0.000 1.202 27 K CB -0.311 32.156 32.500 -0.056 0.000 0.925 27 K HN 0.253 nan 8.250 nan 0.000 0.486 28 I N 1.302 121.870 120.570 -0.003 0.000 2.835 28 I HA -0.294 3.876 4.170 0.000 0.000 0.126 28 I C 0.216 176.338 176.117 0.007 0.000 0.895 28 I CA 0.281 61.582 61.300 0.001 0.000 2.782 28 I CB -0.979 37.019 38.000 -0.004 0.000 0.655 28 I HN -0.145 nan 8.210 nan 0.000 0.351 29 V N 2.372 122.296 119.914 0.016 0.000 3.159 29 V HA 0.059 4.179 4.120 0.000 0.000 0.333 29 V C 0.869 176.970 176.094 0.013 0.000 1.424 29 V CA -0.196 62.117 62.300 0.021 0.000 1.125 29 V CB -0.397 31.452 31.823 0.044 0.000 1.075 29 V HN 0.738 nan 8.190 nan 0.000 0.482 30 D N 1.205 121.609 120.400 0.007 0.000 2.631 30 D HA -0.191 4.449 4.640 0.000 0.000 0.225 30 D C 0.841 177.142 176.300 0.000 0.000 1.189 30 D CA 1.385 55.387 54.000 0.003 0.000 0.871 30 D CB 0.956 41.756 40.800 0.001 0.000 1.224 30 D HN 0.303 nan 8.370 nan 0.000 0.510 31 D N 0.319 120.718 120.400 -0.002 0.000 4.059 31 D HA -0.303 4.338 4.640 0.000 0.000 0.203 31 D C 1.680 177.976 176.300 -0.005 0.000 1.123 31 D CA 2.084 56.081 54.000 -0.004 0.000 2.357 31 D CB -1.312 39.486 40.800 -0.004 0.000 1.180 31 D HN 0.488 nan 8.370 nan 0.000 0.422 32 L N 1.358 122.579 121.223 -0.004 0.000 2.263 32 L HA -0.156 4.184 4.340 0.000 0.000 0.216 32 L C 2.796 179.660 176.870 -0.009 0.000 1.111 32 L CA 1.867 56.703 54.840 -0.006 0.000 0.773 32 L CB -0.657 41.400 42.059 -0.003 0.000 0.906 32 L HN 0.342 nan 8.230 nan 0.000 0.439 33 K N 0.786 121.181 120.400 -0.007 0.000 2.002 33 K HA -0.192 4.129 4.320 0.000 0.000 0.209 33 K C 1.882 178.473 176.600 -0.016 0.000 1.048 33 K CA 1.802 58.083 56.287 -0.012 0.000 0.930 33 K CB -0.058 32.438 32.500 -0.005 0.000 0.714 33 K HN 0.306 nan 8.250 nan 0.000 0.438 34 N N 1.504 120.196 118.700 -0.012 0.000 2.043 34 N HA -0.187 4.553 4.740 0.000 0.000 0.193 34 N C 2.063 177.566 175.510 -0.013 0.000 1.037 34 N CA 1.528 54.571 53.050 -0.012 0.000 0.851 34 N CB -0.608 37.874 38.487 -0.009 0.000 1.027 34 N HN 0.249 nan 8.380 nan 0.000 0.422 35 L N 0.776 121.992 121.223 -0.012 0.000 2.187 35 L HA -0.066 4.274 4.340 0.000 0.000 0.213 35 L C 2.212 179.072 176.870 -0.015 0.000 1.100 35 L CA 0.730 55.563 54.840 -0.012 0.000 0.765 35 L CB -0.314 41.739 42.059 -0.010 0.000 0.904 35 L HN 0.148 nan 8.230 nan 0.000 0.437 36 I N -0.734 119.824 120.570 -0.020 0.000 2.500 36 I HA -0.241 3.929 4.170 0.000 0.000 0.252 36 I C 2.422 178.522 176.117 -0.028 0.000 1.142 36 I CA 0.881 62.165 61.300 -0.027 0.000 1.451 36 I CB 0.057 38.035 38.000 -0.037 0.000 1.093 36 I HN 0.282 nan 8.210 nan 0.000 0.430 37 L N 1.038 122.246 121.223 -0.026 0.000 1.961 37 L HA -0.242 4.098 4.340 0.000 0.000 0.210 37 L C 1.559 178.419 176.870 -0.017 0.000 1.072 37 L CA 1.860 56.686 54.840 -0.024 0.000 0.749 37 L CB -0.523 41.524 42.059 -0.020 0.000 0.889 37 L HN 0.322 nan 8.230 nan 0.000 0.432 38 N N -0.079 118.613 118.700 -0.013 0.000 2.786 38 N HA -0.166 4.574 4.740 0.000 0.000 0.201 38 N C 0.650 176.155 175.510 -0.009 0.000 1.405 38 N CA 0.327 53.371 53.050 -0.009 0.000 0.959 38 N CB 0.099 38.582 38.487 -0.008 0.000 1.092 38 N HN 0.477 nan 8.380 nan 0.000 0.449 39 K N -0.208 120.185 120.400 -0.011 0.000 2.544 39 K HA 0.111 4.431 4.320 0.000 0.000 0.213 39 K C 0.819 177.413 176.600 -0.010 0.000 1.392 39 K CA 0.059 56.340 56.287 -0.010 0.000 0.980 39 K CB 0.583 33.075 32.500 -0.013 0.000 1.177 39 K HN 0.124 nan 8.250 nan 0.000 0.570 40 E N 0.766 120.959 120.200 -0.012 0.000 2.442 40 E HA 0.070 4.420 4.350 0.000 0.000 0.195 40 E C 1.302 177.900 176.600 -0.002 0.000 1.030 40 E CA 0.370 56.765 56.400 -0.009 0.000 0.869 40 E CB 0.466 30.157 29.700 -0.016 0.000 0.857 40 E HN 0.127 nan 8.360 nan 0.000 0.505 41 I N 0.367 120.935 120.570 -0.002 0.000 3.313 41 I HA -0.092 4.078 4.170 0.000 0.000 0.233 41 I C 2.135 178.253 176.117 0.003 0.000 1.050 41 I CA 0.388 61.689 61.300 0.003 0.000 1.499 41 I CB -0.941 37.059 38.000 0.001 0.000 1.373 41 I HN -0.003 nan 8.210 nan 0.000 0.458 42 I N 1.287 121.857 120.570 0.001 0.000 2.224 42 I HA -0.269 3.901 4.170 0.000 0.000 0.223 42 I C 1.258 177.376 176.117 0.001 0.000 0.979 42 I CA 1.131 62.432 61.300 0.001 0.000 1.295 42 I CB -1.338 36.661 38.000 -0.001 0.000 1.002 42 I HN -0.025 nan 8.210 nan 0.000 0.381 43 V N -0.072 119.841 119.914 -0.001 0.000 3.209 43 V HA -0.107 4.013 4.120 0.000 0.000 0.305 43 V C 0.746 176.840 176.094 0.001 0.000 1.127 43 V CA -0.385 61.915 62.300 -0.001 0.000 1.235 43 V CB -0.922 30.899 31.823 -0.003 0.000 0.987 43 V HN 0.449 nan 8.190 nan 0.000 0.499 44 T N 3.649 118.204 114.554 0.001 0.000 2.571 44 T HA -0.058 4.292 4.350 0.000 0.000 0.239 44 T C 0.779 175.480 174.700 0.002 0.000 1.092 44 T CA 0.354 62.455 62.100 0.002 0.000 1.546 44 T CB -0.921 67.947 68.868 0.000 0.000 1.090 44 T HN 0.534 nan 8.240 nan 0.000 0.510 45 R N 3.835 124.338 120.500 0.005 0.000 2.586 45 R HA -0.034 4.306 4.340 0.000 0.000 0.346 45 R C -0.219 176.084 176.300 0.005 0.000 1.044 45 R CA 0.490 56.594 56.100 0.007 0.000 1.004 45 R CB -0.206 30.102 30.300 0.014 0.000 0.968 45 R HN 0.601 nan 8.270 nan 0.000 0.438 46 D N 2.955 123.357 120.400 0.003 0.000 2.879 46 D HA 0.081 4.721 4.640 0.000 0.000 0.351 46 D C -0.664 175.637 176.300 0.002 0.000 1.239 46 D CA -0.279 53.721 54.000 -0.000 0.000 0.771 46 D CB 1.067 41.865 40.800 -0.003 0.000 1.176 46 D HN 0.239 nan 8.370 nan 0.000 0.496 47 E N 1.676 121.881 120.200 0.008 0.000 2.121 47 E HA 0.218 4.569 4.350 0.000 0.000 0.255 47 E C 1.270 177.886 176.600 0.027 0.000 0.906 47 E CA -0.579 55.831 56.400 0.017 0.000 0.745 47 E CB 1.578 31.289 29.700 0.018 0.000 1.155 47 E HN 0.158 nan 8.360 nan 0.000 0.424 48 I N 0.972 121.555 120.570 0.022 0.000 4.591 48 I HA -0.097 4.073 4.170 0.000 0.000 0.141 48 I C 1.550 177.702 176.117 0.058 0.000 0.985 48 I CA 0.274 61.588 61.300 0.023 0.000 1.386 48 I CB -0.424 37.578 38.000 0.005 0.000 1.243 48 I HN 0.353 nan 8.210 nan 0.000 0.449 49 D N 0.716 121.144 120.400 0.046 0.000 2.224 49 D HA -0.111 4.529 4.640 0.000 0.000 0.205 49 D C 1.983 178.366 176.300 0.139 0.000 0.965 49 D CA 0.618 54.663 54.000 0.074 0.000 0.852 49 D CB 0.054 40.852 40.800 -0.002 0.000 0.947 49 D HN 0.339 nan 8.370 nan 0.000 0.494 50 K N 0.703 121.147 120.400 0.073 0.000 2.159 50 K HA -0.244 4.076 4.320 0.000 0.000 0.217 50 K C 2.187 178.823 176.600 0.059 0.000 1.048 50 K CA 1.313 57.631 56.287 0.052 0.000 0.941 50 K CB -0.422 32.094 32.500 0.027 0.000 0.738 50 K HN 0.284 nan 8.250 nan 0.000 0.469 51 I N -0.198 120.419 120.570 0.077 0.000 2.151 51 I HA -0.295 3.875 4.170 0.000 0.000 0.243 51 I C 2.230 178.331 176.117 -0.027 0.000 1.080 51 I CA 1.555 62.864 61.300 0.014 0.000 1.339 51 I CB -0.479 37.526 38.000 0.008 0.000 1.039 51 I HN 0.044 nan 8.210 nan 0.000 0.409 52 F N 1.388 121.306 119.950 -0.054 0.000 2.134 52 F HA -0.204 4.323 4.527 0.000 0.000 0.299 52 F C 2.131 177.871 175.800 -0.100 0.000 1.097 52 F CA 1.817 59.774 58.000 -0.072 0.000 1.264 52 F CB -0.590 38.388 39.000 -0.036 0.000 1.001 52 F HN 0.086 nan 8.300 nan 0.000 0.479 53 D N 0.019 120.487 120.400 0.114 0.000 2.117 53 D HA -0.181 4.459 4.640 0.000 0.000 0.197 53 D C 2.249 178.527 176.300 -0.036 0.000 0.987 53 D CA 0.990 55.010 54.000 0.032 0.000 0.829 53 D CB -0.353 40.465 40.800 0.031 0.000 0.961 53 D HN 0.235 nan 8.370 nan 0.000 0.460 54 L N -0.215 120.979 121.223 -0.049 0.000 2.291 54 L HA 0.008 4.348 4.340 0.000 0.000 0.214 54 L C 1.928 178.702 176.870 -0.160 0.000 1.120 54 L CA 0.768 55.561 54.840 -0.079 0.000 0.799 54 L CB -0.053 41.969 42.059 -0.061 0.000 0.925 54 L HN 0.022 nan 8.230 nan 0.000 0.446 55 A N 0.448 123.137 122.820 -0.217 0.000 1.843 55 A HA -0.113 4.207 4.320 0.000 0.000 0.213 55 A C 1.959 179.119 177.584 -0.708 0.000 1.202 55 A CA 1.188 52.975 52.037 -0.416 0.000 0.607 55 A CB -0.562 18.171 19.000 -0.445 0.000 0.847 55 A HN 0.357 nan 8.150 nan 0.000 0.445 56 I N -0.251 120.043 120.570 -0.460 0.000 2.657 56 I HA -0.159 4.011 4.170 0.000 0.000 0.261 56 I C 2.072 178.031 176.117 -0.264 0.000 1.212 56 I CA 1.630 62.699 61.300 -0.385 0.000 1.453 56 I CB -0.898 37.092 38.000 -0.016 0.000 1.092 56 I HN 0.273 nan 8.210 nan 0.000 0.452 57 K N 0.984 121.248 120.400 -0.227 0.000 2.323 57 K HA 0.006 4.326 4.320 0.000 0.000 0.197 57 K C 1.774 178.301 176.600 -0.121 0.000 1.043 57 K CA 0.402 56.625 56.287 -0.108 0.000 0.997 57 K CB 0.131 32.589 32.500 -0.071 0.000 0.807 57 K HN 0.230 nan 8.250 nan 0.000 0.497 58 E N -0.866 119.180 120.200 -0.256 0.000 2.333 58 E HA -0.181 4.169 4.350 0.000 0.000 0.198 58 E C 0.894 177.495 176.600 0.002 0.000 1.007 58 E CA 1.033 57.329 56.400 -0.173 0.000 0.845 58 E CB 0.017 29.560 29.700 -0.263 0.000 0.766 58 E HN 0.470 nan 8.360 nan 0.000 0.507 59 Y N 0.414 120.709 120.300 -0.010 0.000 2.226 59 Y HA -0.166 4.384 4.550 0.000 0.000 0.275 59 Y C 2.993 178.892 175.900 -0.002 0.000 1.087 59 Y CA 0.108 58.205 58.100 -0.006 0.000 1.086 59 Y CB -0.661 37.799 38.460 0.000 0.000 1.026 59 Y HN 0.050 nan 8.280 nan 0.000 0.484 60 S N 1.158 116.976 115.700 0.197 0.000 2.355 60 S HA -0.422 4.048 4.470 0.000 0.000 0.318 60 S C 1.508 176.147 174.600 0.065 0.000 1.057 60 S CA 2.187 60.449 58.200 0.102 0.000 1.684 60 S CB -1.258 61.984 63.200 0.071 0.000 1.408 60 S HN 0.539 nan 8.310 nan 0.000 0.465 61 E N 1.467 121.693 120.200 0.044 0.000 2.394 61 E HA -0.085 4.265 4.350 0.000 0.000 0.202 61 E C 1.745 178.362 176.600 0.027 0.000 1.029 61 E CA 0.680 57.097 56.400 0.028 0.000 0.855 61 E CB -0.768 28.942 29.700 0.016 0.000 0.770 61 E HN 0.795 nan 8.360 nan 0.000 0.527 62 G N 0.493 109.317 108.800 0.041 0.000 3.141 62 G HA2 0.053 4.013 3.960 0.000 0.000 0.218 62 G HA3 0.053 4.013 3.960 0.000 0.000 0.218 62 G C 0.342 175.259 174.900 0.029 0.000 1.170 62 G CA -0.413 44.707 45.100 0.034 0.000 0.769 62 G HN 0.131 nan 8.290 nan 0.000 0.546 63 L N 1.157 122.398 121.223 0.031 0.000 2.353 63 L HA 0.670 5.010 4.340 0.000 0.000 0.269 63 L C -1.257 175.623 176.870 0.016 0.000 1.085 63 L CA -0.603 54.251 54.840 0.022 0.000 0.938 63 L CB 0.302 42.378 42.059 0.028 0.000 1.312 63 L HN -0.148 nan 8.230 nan 0.000 0.429 64 I N 3.668 124.244 120.570 0.011 0.000 2.969 64 I HA 0.945 5.115 4.170 0.000 0.000 0.307 64 I C -0.220 175.901 176.117 0.006 0.000 1.149 64 I CA -0.261 61.044 61.300 0.009 0.000 1.008 64 I CB 2.180 40.184 38.000 0.007 0.000 1.232 64 I HN 0.593 nan 8.210 nan 0.000 0.435 65 A N 2.991 125.815 122.820 0.007 0.000 2.410 65 A HA 0.888 5.208 4.320 0.000 0.000 0.300 65 A C -2.859 174.729 177.584 0.008 0.000 1.077 65 A CA -0.623 51.418 52.037 0.006 0.000 0.610 65 A CB -0.227 18.775 19.000 0.004 0.000 1.371 65 A HN 0.542 nan 8.150 nan 0.000 0.510 66 P HA 0.876 nan 4.420 nan 0.000 0.350 66 P C 0.101 177.403 177.300 0.004 0.000 1.140 66 P CA 0.440 63.545 63.100 0.008 0.000 0.792 66 P CB 1.268 32.974 31.700 0.011 0.000 1.412 67 G N -1.077 107.726 108.800 0.004 0.000 4.254 67 G HA2 0.087 4.047 3.960 0.000 0.000 0.221 67 G HA3 0.087 4.047 3.960 0.000 0.000 0.221 67 G C -0.233 174.666 174.900 -0.001 0.000 0.838 67 G CA -0.017 45.083 45.100 0.001 0.000 1.093 67 G HN 0.715 nan 8.290 nan 0.000 0.761 68 E N -0.696 119.504 120.200 0.001 0.000 2.493 68 E HA 0.778 5.128 4.350 0.000 0.000 0.243 68 E C 0.131 176.729 176.600 -0.002 0.000 0.875 68 E CA -0.705 55.694 56.400 -0.001 0.000 0.872 68 E CB 1.354 31.055 29.700 0.000 0.000 1.476 68 E HN 0.583 nan 8.360 nan 0.000 0.394 69 A N 2.004 124.820 122.820 -0.006 0.000 3.015 69 A HA 0.194 4.514 4.320 0.000 0.000 0.293 69 A C 1.089 178.667 177.584 -0.009 0.000 1.572 69 A CA -0.584 51.448 52.037 -0.009 0.000 1.274 69 A CB -0.779 18.212 19.000 -0.015 0.000 1.156 69 A HN 0.599 nan 8.150 nan 0.000 0.562 70 I N 0.226 120.796 120.570 0.001 0.000 2.614 70 I HA -0.053 4.117 4.170 0.000 0.000 0.258 70 I C 1.522 177.637 176.117 -0.004 0.000 1.189 70 I CA 1.861 63.168 61.300 0.011 0.000 1.462 70 I CB -1.657 36.364 38.000 0.035 0.000 1.092 70 I HN 0.363 nan 8.210 nan 0.000 0.442 71 G N 2.144 110.937 108.800 -0.011 0.000 2.469 71 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 71 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 71 G C 1.601 176.478 174.900 -0.039 0.000 1.136 71 G CA 1.109 46.195 45.100 -0.022 0.000 0.759 71 G HN 0.406 nan 8.290 nan 0.000 0.562 72 I N 1.116 121.661 120.570 -0.042 0.000 2.385 72 I HA -0.033 4.137 4.170 0.000 0.000 0.244 72 I C 3.105 179.175 176.117 -0.079 0.000 1.089 72 I CA 1.031 62.299 61.300 -0.053 0.000 1.410 72 I CB -1.205 36.770 38.000 -0.043 0.000 1.117 72 I HN 0.185 nan 8.210 nan 0.000 0.429 73 V N 0.239 120.105 119.914 -0.080 0.000 2.688 73 V HA -0.145 3.975 4.120 0.000 0.000 0.256 73 V C 2.407 178.331 176.094 -0.282 0.000 1.084 73 V CA 1.664 63.885 62.300 -0.132 0.000 1.103 73 V CB -1.446 30.330 31.823 -0.077 0.000 0.688 73 V HN 0.291 nan 8.190 nan 0.000 0.480 74 A N 0.700 123.397 122.820 -0.205 0.000 1.862 74 A HA 0.499 4.819 4.320 0.000 0.000 0.211 74 A C 2.351 179.831 177.584 -0.174 0.000 1.220 74 A CA 1.134 53.023 52.037 -0.246 0.000 0.616 74 A CB -1.024 17.976 19.000 -0.000 0.000 0.878 74 A HN 0.982 nan 8.150 nan 0.000 0.453 75 A N -1.120 121.643 122.820 -0.096 0.000 2.248 75 A HA -0.027 4.293 4.320 0.000 0.000 0.210 75 A C 1.873 179.411 177.584 -0.077 0.000 1.174 75 A CA 1.449 53.445 52.037 -0.068 0.000 0.750 75 A CB -0.348 18.618 19.000 -0.056 0.000 0.780 75 A HN 0.660 nan 8.150 nan 0.000 0.478 76 Q N -1.805 117.926 119.800 -0.114 0.000 2.511 76 Q HA 0.056 4.397 4.340 0.000 0.000 0.236 76 Q C 1.763 177.694 176.000 -0.116 0.000 0.893 76 Q CA 0.653 56.398 55.803 -0.097 0.000 0.947 76 Q CB 0.422 29.105 28.738 -0.092 0.000 1.110 76 Q HN 0.545 nan 8.270 nan 0.000 0.591 77 S N 0.035 115.606 115.700 -0.214 0.000 2.507 77 S HA -0.066 4.404 4.470 0.000 0.000 0.235 77 S C 1.471 176.010 174.600 -0.102 0.000 0.988 77 S CA 0.654 58.724 58.200 -0.215 0.000 0.944 77 S CB 0.339 63.218 63.200 -0.535 0.000 0.762 77 S HN 0.250 nan 8.310 nan 0.000 0.526 78 V N 0.842 120.705 119.914 -0.084 0.000 3.471 78 V HA 0.240 4.360 4.120 0.000 0.000 0.258 78 V C 1.853 177.937 176.094 -0.016 0.000 1.192 78 V CA 1.154 63.444 62.300 -0.017 0.000 1.116 78 V CB -0.041 31.782 31.823 -0.001 0.000 0.792 78 V HN 0.476 nan 8.190 nan 0.000 0.459 79 G N -0.967 107.814 108.800 -0.031 0.000 2.453 79 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 79 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 79 G C 1.398 176.290 174.900 -0.014 0.000 1.147 79 G CA 0.632 45.721 45.100 -0.018 0.000 0.802 79 G HN 0.414 nan 8.290 nan 0.000 0.535 80 E N 1.407 121.595 120.200 -0.020 0.000 2.033 80 E HA -0.132 4.219 4.350 0.000 0.000 0.199 80 E C -0.054 176.544 176.600 -0.004 0.000 1.011 80 E CA 1.545 57.937 56.400 -0.013 0.000 0.815 80 E CB -0.965 28.725 29.700 -0.016 0.000 0.755 80 E HN 0.285 nan 8.360 nan 0.000 0.451 81 P HA -0.004 nan 4.420 nan 0.000 0.230 81 P C 1.152 178.455 177.300 0.005 0.000 1.158 81 P CA 1.314 64.418 63.100 0.006 0.000 0.769 81 P CB -0.279 31.429 31.700 0.013 0.000 0.807 82 G N 0.514 109.316 108.800 0.003 0.000 2.545 82 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 82 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 82 G C 1.537 176.440 174.900 0.004 0.000 1.218 82 G CA 1.831 46.933 45.100 0.004 0.000 0.787 82 G HN 0.366 nan 8.290 nan 0.000 0.571 83 T N -1.147 113.409 114.554 0.003 0.000 3.219 83 T HA 0.050 4.400 4.350 0.000 0.000 0.264 83 T C 1.872 176.574 174.700 0.003 0.000 1.178 83 T CA 1.446 63.547 62.100 0.003 0.000 1.057 83 T CB -0.128 68.741 68.868 0.002 0.000 0.919 83 T HN 0.414 nan 8.240 nan 0.000 0.545 84 Q N -0.203 119.599 119.800 0.003 0.000 2.402 84 Q HA 0.281 4.622 4.340 0.000 0.000 0.231 84 Q C 0.193 176.196 176.000 0.004 0.000 0.888 84 Q CA 0.339 56.145 55.803 0.004 0.000 0.938 84 Q CB 0.351 29.091 28.738 0.005 0.000 1.086 84 Q HN 0.657 nan 8.270 nan 0.000 0.543 85 M N 0.626 120.229 119.600 0.004 0.000 2.157 85 M HA 0.295 4.775 4.480 0.000 0.000 0.354 85 M C -0.151 176.152 176.300 0.003 0.000 1.170 85 M CA -0.028 55.275 55.300 0.004 0.000 1.060 85 M CB 1.532 34.135 32.600 0.005 0.000 1.615 85 M HN -0.276 nan 8.290 nan 0.000 0.460 103 G N 1.168 109.968 108.800 0.001 0.000 2.630 103 G HA2 0.385 4.345 3.960 0.000 0.000 0.236 103 G HA3 0.385 4.345 3.960 0.000 0.000 0.236 103 G C 0.318 175.220 174.900 0.003 0.000 1.248 103 G CA 0.709 45.810 45.100 0.002 0.000 0.844 103 G HN 1.293 nan 8.290 nan 0.000 0.588 104 L N -0.232 120.993 121.223 0.004 0.000 1.981 104 L HA -0.151 4.189 4.340 0.000 0.000 0.499 104 L C -1.259 175.615 176.870 0.005 0.000 0.742 104 L CA 0.972 55.815 54.840 0.005 0.000 3.289 104 L CB -1.065 40.997 42.059 0.004 0.000 0.640 104 L HN 0.571 nan 8.230 nan 0.000 0.789 105 P HA 0.017 nan 4.420 nan 0.000 0.240 105 P C 0.940 178.243 177.300 0.005 0.000 1.190 105 P CA 1.008 64.111 63.100 0.005 0.000 0.781 105 P CB 0.026 31.728 31.700 0.003 0.000 0.931 106 R N 0.351 120.853 120.500 0.004 0.000 2.057 106 R HA 0.099 4.439 4.340 0.000 0.000 0.224 106 R C 2.140 178.443 176.300 0.005 0.000 1.136 106 R CA 1.032 57.134 56.100 0.003 0.000 0.968 106 R CB -1.598 28.703 30.300 0.002 0.000 0.863 106 R HN 0.018 nan 8.270 nan 0.000 0.433 107 L N 0.551 121.777 121.223 0.006 0.000 2.064 107 L HA -0.267 4.073 4.340 0.000 0.000 0.216 107 L C 1.742 178.617 176.870 0.009 0.000 1.077 107 L CA 1.465 56.310 54.840 0.007 0.000 0.766 107 L CB -0.338 41.726 42.059 0.008 0.000 0.890 107 L HN 0.285 nan 8.230 nan 0.000 0.435 108 I N -0.485 120.090 120.570 0.010 0.000 2.133 108 I HA -0.279 3.891 4.170 0.000 0.000 0.238 108 I C 2.356 178.480 176.117 0.013 0.000 1.074 108 I CA 1.409 62.716 61.300 0.012 0.000 1.342 108 I CB -1.664 36.343 38.000 0.012 0.000 1.053 108 I HN 0.335 nan 8.210 nan 0.000 0.404 109 E N 0.423 120.629 120.200 0.010 0.000 2.169 109 E HA -0.274 4.076 4.350 0.000 0.000 0.202 109 E C 2.053 178.659 176.600 0.010 0.000 1.016 109 E CA 1.613 58.019 56.400 0.009 0.000 0.817 109 E CB -0.250 29.454 29.700 0.006 0.000 0.736 109 E HN 0.342 nan 8.360 nan 0.000 0.462 110 I N -0.325 120.250 120.570 0.008 0.000 3.419 110 I HA -0.108 4.063 4.170 0.000 0.000 0.286 110 I C 1.637 177.760 176.117 0.010 0.000 1.268 110 I CA 0.509 61.813 61.300 0.006 0.000 1.414 110 I CB 0.603 38.605 38.000 0.003 0.000 1.074 110 I HN -0.126 nan 8.210 nan 0.000 0.457 111 V N -0.173 119.749 119.914 0.013 0.000 2.825 111 V HA -0.044 4.076 4.120 0.000 0.000 0.246 111 V C 1.763 177.869 176.094 0.020 0.000 1.068 111 V CA 1.330 63.639 62.300 0.014 0.000 1.088 111 V CB -0.385 31.448 31.823 0.015 0.000 0.733 111 V HN 0.305 nan 8.190 nan 0.000 0.468 112 D N -0.609 119.805 120.400 0.023 0.000 2.259 112 D HA 0.375 5.015 4.640 0.000 0.000 0.216 112 D C 1.352 177.669 176.300 0.029 0.000 0.961 112 D CA 1.314 55.333 54.000 0.031 0.000 0.878 112 D CB 0.922 41.742 40.800 0.032 0.000 1.009 112 D HN 0.354 nan 8.370 nan 0.000 0.490 113 A N 0.950 123.783 122.820 0.021 0.000 5.056 113 A HA -0.215 4.105 4.320 0.000 0.000 0.250 113 A C -0.056 177.538 177.584 0.017 0.000 2.337 113 A CA 0.863 52.910 52.037 0.017 0.000 0.713 113 A CB -1.313 17.698 19.000 0.017 0.000 0.980 113 A HN 0.297 nan 8.150 nan 0.000 0.316 114 K N -1.819 118.592 120.400 0.018 0.000 5.986 114 K HA -0.115 4.205 4.320 0.000 0.000 0.697 114 K C -0.577 176.029 176.600 0.009 0.000 2.469 114 K CA 1.046 57.343 56.287 0.017 0.000 1.880 114 K CB -0.172 32.340 32.500 0.019 0.000 2.721 114 K HN 1.523 nan 8.250 nan 0.000 0.159 115 K N 3.587 123.991 120.400 0.007 0.000 2.620 115 K HA 0.165 4.485 4.320 0.000 0.000 0.234 115 K C -1.094 175.505 176.600 -0.002 0.000 1.194 115 K CA 0.671 56.959 56.287 0.002 0.000 1.186 115 K CB -0.432 32.069 32.500 0.002 0.000 1.270 115 K HN 0.509 nan 8.250 nan 0.000 0.235 116 V N -0.093 119.820 119.914 -0.002 0.000 3.230 116 V HA 0.304 4.425 4.120 0.000 0.000 0.243 116 V C -3.102 172.990 176.094 -0.002 0.000 1.532 116 V CA -1.461 60.837 62.300 -0.004 0.000 0.923 116 V CB 1.074 32.895 31.823 -0.003 0.000 1.098 116 V HN 0.304 nan 8.190 nan 0.000 0.491 117 P HA 0.574 nan 4.420 nan 0.000 0.307 117 P C -0.161 177.137 177.300 -0.005 0.000 1.450 117 P CA -0.216 62.882 63.100 -0.004 0.000 1.026 117 P CB 2.118 33.815 31.700 -0.005 0.000 1.040 118 S N 1.735 117.433 115.700 -0.003 0.000 2.563 118 S HA 0.156 4.626 4.470 0.000 0.000 0.294 118 S C 0.327 174.925 174.600 -0.004 0.000 1.279 118 S CA 0.962 59.160 58.200 -0.003 0.000 1.069 118 S CB -0.843 62.356 63.200 -0.001 0.000 0.828 118 S HN 0.676 nan 8.310 nan 0.000 0.497 119 T N 2.458 117.009 114.554 -0.004 0.000 4.378 119 T HA -0.076 4.274 4.350 0.000 0.000 0.339 119 T C -2.800 171.896 174.700 -0.007 0.000 0.756 119 T CA -0.419 61.678 62.100 -0.005 0.000 1.987 119 T CB -1.819 67.047 68.868 -0.004 0.000 1.887 119 T HN 0.429 nan 8.240 nan 0.000 0.945 120 P HA 0.327 nan 4.420 nan 0.000 0.266 120 P C 0.157 177.451 177.300 -0.011 0.000 1.419 120 P CA 0.124 63.217 63.100 -0.012 0.000 1.112 120 P CB -0.027 31.664 31.700 -0.015 0.000 1.438 121 M N 3.868 123.461 119.600 -0.011 0.000 2.974 121 M HA 0.226 4.706 4.480 0.000 0.000 0.301 121 M C 0.209 176.501 176.300 -0.013 0.000 1.409 121 M CA 0.361 55.654 55.300 -0.011 0.000 1.515 121 M CB -0.279 32.314 32.600 -0.011 0.000 1.163 121 M HN 0.192 nan 8.290 nan 0.000 0.520 122 M N 1.749 121.343 119.600 -0.010 0.000 2.235 122 M HA 0.336 4.816 4.480 0.000 0.000 0.351 122 M C 0.043 176.336 176.300 -0.012 0.000 1.178 122 M CA -0.114 55.181 55.300 -0.007 0.000 1.143 122 M CB 1.074 33.675 32.600 0.001 0.000 1.530 122 M HN 0.482 nan 8.290 nan 0.000 0.461 123 T N 1.455 116.003 114.554 -0.010 0.000 2.890 123 T HA 0.735 5.085 4.350 0.000 0.000 0.295 123 T C -0.538 174.152 174.700 -0.015 0.000 0.993 123 T CA -0.695 61.375 62.100 -0.050 0.000 0.979 123 T CB 0.718 69.539 68.868 -0.079 0.000 0.967 123 T HN 0.521 nan 8.240 nan 0.000 0.441 124 I N 2.999 123.546 120.570 -0.037 0.000 2.465 124 I HA 0.389 4.559 4.170 0.000 0.000 0.291 124 I C -0.843 175.276 176.117 0.004 0.000 1.014 124 I CA -1.303 60.035 61.300 0.064 0.000 1.093 124 I CB 1.702 39.754 38.000 0.085 0.000 1.267 124 I HN 0.593 nan 8.210 nan 0.000 0.431 125 Y N 5.323 125.656 120.300 0.054 0.000 2.309 125 Y HA 0.309 4.859 4.550 0.000 0.000 0.327 125 Y C 0.816 176.753 175.900 0.063 0.000 1.172 125 Y CA -0.345 57.790 58.100 0.057 0.000 1.280 125 Y CB 0.496 38.987 38.460 0.052 0.000 1.234 125 Y HN 0.335 nan 8.280 nan 0.000 0.512 126 L N 1.438 122.774 121.223 0.187 0.000 2.347 126 L HA -0.150 4.190 4.340 0.000 0.000 0.249 126 L C 1.819 178.767 176.870 0.131 0.000 1.260 126 L CA 0.659 55.582 54.840 0.139 0.000 0.815 126 L CB -0.125 42.016 42.059 0.136 0.000 1.096 126 L HN 0.912 nan 8.230 nan 0.000 0.604 127 T N -2.330 112.289 114.554 0.108 0.000 2.505 127 T HA -0.272 4.078 4.350 0.000 0.000 0.259 127 T C 0.785 175.538 174.700 0.089 0.000 1.158 127 T CA 1.823 63.979 62.100 0.094 0.000 1.190 127 T CB -0.057 68.874 68.868 0.105 0.000 0.864 127 T HN 0.945 nan 8.240 nan 0.000 0.413 128 D N -0.965 119.492 120.400 0.096 0.000 2.142 128 D HA -0.046 4.594 4.640 0.000 0.000 0.039 128 D C 1.351 177.696 176.300 0.074 0.000 1.456 128 D CA 0.346 54.389 54.000 0.072 0.000 0.707 128 D CB -0.812 40.011 40.800 0.037 0.000 3.179 128 D HN 0.338 nan 8.370 nan 0.000 0.195 129 E N 0.087 120.306 120.200 0.031 0.000 1.997 129 E HA -0.141 4.209 4.350 0.000 0.000 0.201 129 E C 0.453 177.122 176.600 0.115 0.000 1.011 129 E CA 0.539 56.945 56.400 0.010 0.000 0.847 129 E CB -0.467 29.159 29.700 -0.125 0.000 0.787 129 E HN 0.420 nan 8.360 nan 0.000 0.472 130 Y N 1.153 121.470 120.300 0.029 0.000 2.735 130 Y HA -0.097 4.453 4.550 0.000 0.000 0.367 130 Y C 1.398 177.319 175.900 0.034 0.000 1.333 130 Y CA -0.051 58.061 58.100 0.021 0.000 1.861 130 Y CB 0.184 38.644 38.460 0.001 0.000 1.457 130 Y HN 0.163 nan 8.280 nan 0.000 0.457 131 K N 1.689 122.230 120.400 0.235 0.000 2.450 131 K HA 0.035 4.356 4.320 0.000 0.000 0.206 131 K C 1.705 178.473 176.600 0.281 0.000 1.148 131 K CA -0.079 56.332 56.287 0.206 0.000 1.014 131 K CB 0.468 33.089 32.500 0.202 0.000 0.966 131 K HN 0.401 nan 8.250 nan 0.000 0.566 132 R N 0.054 120.696 120.500 0.236 0.000 2.362 132 R HA 0.115 4.455 4.340 0.000 0.000 0.227 132 R C -0.870 175.362 176.300 -0.112 0.000 0.905 132 R CA 0.069 56.356 56.100 0.312 0.000 1.067 132 R CB -0.606 29.853 30.300 0.265 0.000 1.078 132 R HN -0.075 nan 8.270 nan 0.000 0.516 133 D N 2.003 122.266 120.400 -0.229 0.000 2.422 133 D HA 0.189 4.829 4.640 0.000 0.000 0.227 133 D C 0.577 176.574 176.300 -0.505 0.000 1.190 133 D CA -0.097 53.661 54.000 -0.404 0.000 0.905 133 D CB 0.751 41.213 40.800 -0.564 0.000 1.034 133 D HN -0.007 nan 8.370 nan 0.000 0.507 134 R N 1.770 121.908 120.500 -0.604 0.000 2.397 134 R HA -0.128 4.213 4.340 0.000 0.000 0.213 134 R C 0.234 176.346 176.300 -0.313 0.000 1.102 134 R CA 0.877 56.639 56.100 -0.564 0.000 1.040 134 R CB 0.274 30.341 30.300 -0.387 0.000 0.844 134 R HN 0.462 nan 8.270 nan 0.000 0.478 135 D N -0.357 119.872 120.400 -0.285 0.000 2.468 135 D HA -0.030 4.610 4.640 0.000 0.000 0.243 135 D C 1.304 177.509 176.300 -0.159 0.000 0.994 135 D CA 0.650 54.532 54.000 -0.198 0.000 0.932 135 D CB -0.029 40.653 40.800 -0.198 0.000 1.078 135 D HN -0.148 nan 8.370 nan 0.000 0.473 136 K N 0.889 121.180 120.400 -0.181 0.000 2.589 136 K HA 0.016 4.336 4.320 0.000 0.000 0.195 136 K C 1.102 177.679 176.600 -0.039 0.000 1.040 136 K CA 0.327 56.569 56.287 -0.074 0.000 0.950 136 K CB 0.036 32.530 32.500 -0.010 0.000 0.781 136 K HN 0.141 nan 8.250 nan 0.000 0.486 137 A N 0.196 122.967 122.820 -0.082 0.000 2.083 137 A HA 0.163 4.484 4.320 0.000 0.000 0.209 137 A C 2.035 179.592 177.584 -0.045 0.000 1.969 137 A CA -0.244 51.766 52.037 -0.045 0.000 0.933 137 A CB -0.504 18.460 19.000 -0.058 0.000 1.304 137 A HN 0.088 nan 8.150 nan 0.000 0.621 138 L N 0.499 121.678 121.223 -0.074 0.000 2.051 138 L HA -0.278 4.062 4.340 0.000 0.000 0.214 138 L C 2.378 179.220 176.870 -0.047 0.000 1.076 138 L CA 1.890 56.697 54.840 -0.055 0.000 0.758 138 L CB -0.505 41.511 42.059 -0.072 0.000 0.890 138 L HN 0.521 nan 8.230 nan 0.000 0.433 139 E N -0.903 119.263 120.200 -0.056 0.000 2.333 139 E HA -0.157 4.193 4.350 0.000 0.000 0.198 139 E C 2.059 178.638 176.600 -0.034 0.000 1.007 139 E CA 0.816 57.189 56.400 -0.045 0.000 0.845 139 E CB 0.139 29.811 29.700 -0.046 0.000 0.766 139 E HN 0.385 nan 8.360 nan 0.000 0.507 140 V N 0.569 120.469 119.914 -0.025 0.000 2.492 140 V HA -0.064 4.056 4.120 0.000 0.000 0.241 140 V C 2.220 178.303 176.094 -0.018 0.000 1.041 140 V CA 1.404 63.696 62.300 -0.013 0.000 1.057 140 V CB -0.311 31.517 31.823 0.009 0.000 0.711 140 V HN 0.243 nan 8.190 nan 0.000 0.468 141 A N 0.074 122.887 122.820 -0.012 0.000 2.019 141 A HA -0.209 4.111 4.320 0.000 0.000 0.219 141 A C 2.328 179.895 177.584 -0.029 0.000 1.164 141 A CA 1.589 53.622 52.037 -0.007 0.000 0.644 141 A CB -0.481 18.520 19.000 0.001 0.000 0.805 141 A HN 0.489 nan 8.150 nan 0.000 0.449 142 R N -0.350 120.126 120.500 -0.040 0.000 2.075 142 R HA -0.037 4.303 4.340 0.000 0.000 0.232 142 R C 1.423 177.672 176.300 -0.085 0.000 1.126 142 R CA 1.301 57.370 56.100 -0.052 0.000 0.963 142 R CB -0.204 30.068 30.300 -0.047 0.000 0.858 142 R HN 0.342 nan 8.270 nan 0.000 0.435 143 K N 0.689 121.034 120.400 -0.091 0.000 2.569 143 K HA 0.051 4.371 4.320 0.000 0.000 0.193 143 K C 1.083 177.536 176.600 -0.245 0.000 1.026 143 K CA 0.271 56.475 56.287 -0.139 0.000 1.093 143 K CB 0.271 32.715 32.500 -0.093 0.000 0.849 143 K HN 0.158 nan 8.250 nan 0.000 0.509 144 L N -0.334 120.763 121.223 -0.209 0.000 3.013 144 L HA 0.080 4.420 4.340 0.000 0.000 0.181 144 L C 0.424 177.134 176.870 -0.267 0.000 1.369 144 L CA -0.396 54.296 54.840 -0.247 0.000 1.743 144 L CB -0.362 41.714 42.059 0.029 0.000 1.790 144 L HN 0.053 nan 8.230 nan 0.000 0.899 145 E N 1.722 121.944 120.200 0.036 0.000 1.396 145 E HA -0.247 4.103 4.350 0.000 0.000 0.169 145 E C -0.806 175.863 176.600 0.116 0.000 0.987 145 E CA 0.109 56.576 56.400 0.112 0.000 0.486 145 E CB -1.281 28.443 29.700 0.041 0.000 1.040 145 E HN 0.153 nan 8.360 nan 0.000 0.254 239 R N -0.639 119.937 120.500 0.127 0.000 1.712 239 R HA -0.054 4.286 4.340 0.000 0.000 0.399 239 R C -0.448 175.886 176.300 0.056 0.000 1.166 239 R CA 0.881 57.024 56.100 0.071 0.000 0.748 239 R CB -1.705 28.623 30.300 0.047 0.000 2.558 239 R HN 0.731 nan 8.270 nan 0.000 0.492 240 A N 2.339 125.190 122.820 0.052 0.000 2.624 240 A HA 0.984 5.304 4.320 0.000 0.000 0.267 240 A C -0.107 177.491 177.584 0.024 0.000 1.282 240 A CA -0.467 51.593 52.037 0.038 0.000 0.934 240 A CB 1.092 20.119 19.000 0.044 0.000 1.510 240 A HN 0.426 nan 8.150 nan 0.000 0.477 241 I N -2.442 118.139 120.570 0.019 0.000 3.298 241 I HA 0.412 4.582 4.170 0.000 0.000 0.315 241 I C -1.697 174.435 176.117 0.025 0.000 1.293 241 I CA -0.719 60.592 61.300 0.018 0.000 0.926 241 I CB 2.375 40.381 38.000 0.011 0.000 1.321 241 I HN 0.283 nan 8.210 nan 0.000 0.487 242 V N 2.335 122.274 119.914 0.042 0.000 2.498 242 V HA 0.368 4.489 4.120 0.000 0.000 0.283 242 V C -1.061 175.102 176.094 0.114 0.000 1.015 242 V CA -0.384 61.969 62.300 0.089 0.000 0.867 242 V CB 1.462 33.346 31.823 0.100 0.000 1.025 242 V HN 0.634 nan 8.190 nan 0.000 0.441 243 Q N 2.925 122.763 119.800 0.063 0.000 2.309 243 Q HA 0.426 4.766 4.340 0.000 0.000 0.270 243 Q C -0.436 175.485 176.000 -0.132 0.000 1.023 243 Q CA -0.585 55.207 55.803 -0.018 0.000 0.758 243 Q CB 2.607 31.321 28.738 -0.040 0.000 1.247 243 Q HN 0.616 nan 8.270 nan 0.000 0.455 244 K N 2.834 123.000 120.400 -0.390 0.000 2.447 244 K HA 0.078 4.398 4.320 0.000 0.000 0.281 244 K C -0.765 175.633 176.600 -0.336 0.000 1.031 244 K CA 0.405 56.252 56.287 -0.733 0.000 1.019 244 K CB 0.509 32.248 32.500 -1.268 0.000 0.918 244 K HN 0.355 nan 8.250 nan 0.000 0.476 245 K N 2.575 122.843 120.400 -0.221 0.000 2.358 245 K HA 0.160 4.480 4.320 0.000 0.000 0.260 245 K C 0.045 176.607 176.600 -0.063 0.000 0.956 245 K CA -0.171 56.054 56.287 -0.105 0.000 0.834 245 K CB 1.630 34.101 32.500 -0.048 0.000 1.102 245 K HN 0.933 nan 8.250 nan 0.000 0.431 246 G N 3.512 112.280 108.800 -0.053 0.000 2.439 246 G HA2 -0.311 3.649 3.960 0.000 0.000 0.305 246 G HA3 -0.311 3.649 3.960 0.000 0.000 0.305 246 G C 0.021 174.909 174.900 -0.020 0.000 0.966 246 G CA 1.092 46.178 45.100 -0.025 0.000 0.890 246 G HN 0.955 nan 8.290 nan 0.000 0.513 247 D N -0.608 119.756 120.400 -0.061 0.000 3.515 247 D HA -0.132 4.508 4.640 0.000 0.000 0.247 247 D C -0.027 176.292 176.300 0.033 0.000 1.084 247 D CA 1.760 55.742 54.000 -0.031 0.000 1.030 247 D CB -1.032 39.775 40.800 0.012 0.000 0.946 247 D HN 0.852 nan 8.370 nan 0.000 0.420 248 E N 1.729 121.947 120.200 0.029 0.000 2.391 248 E HA -0.058 4.292 4.350 0.000 0.000 0.238 248 E C -0.588 176.094 176.600 0.136 0.000 1.153 248 E CA -0.486 56.000 56.400 0.144 0.000 0.530 248 E CB -0.258 29.518 29.700 0.127 0.000 1.038 248 E HN 0.243 nan 8.360 nan 0.000 0.416 249 Y N 0.629 120.945 120.300 0.028 0.000 3.012 249 Y HA -0.045 4.505 4.550 0.000 0.000 0.348 249 Y C 1.180 177.069 175.900 -0.018 0.000 1.280 249 Y CA 0.969 59.069 58.100 0.000 0.000 1.492 249 Y CB 0.263 38.721 38.460 -0.003 0.000 1.315 249 Y HN 0.278 nan 8.280 nan 0.000 0.651 250 I N 1.110 121.725 120.570 0.076 0.000 3.352 250 I HA 0.419 4.590 4.170 0.000 0.000 0.316 250 I C -0.990 175.099 176.117 -0.046 0.000 1.214 250 I CA -1.084 60.176 61.300 -0.067 0.000 0.934 250 I CB 2.308 40.132 38.000 -0.293 0.000 1.310 250 I HN 0.289 nan 8.210 nan 0.000 0.475 251 I N 2.858 123.371 120.570 -0.094 0.000 2.530 251 I HA 0.504 4.674 4.170 0.000 0.000 0.297 251 I C -0.998 175.081 176.117 -0.063 0.000 1.011 251 I CA -0.697 60.576 61.300 -0.045 0.000 1.107 251 I CB 2.032 40.027 38.000 -0.009 0.000 1.285 251 I HN 0.195 nan 8.210 nan 0.000 0.436 252 L N 3.968 125.173 121.223 -0.031 0.000 2.341 252 L HA 0.707 5.047 4.340 0.000 0.000 0.267 252 L C -0.431 176.436 176.870 -0.005 0.000 1.009 252 L CA -0.613 54.211 54.840 -0.028 0.000 0.819 252 L CB 2.314 44.358 42.059 -0.025 0.000 1.323 252 L HN 0.615 nan 8.230 nan 0.000 0.425 253 T N -3.651 110.902 114.554 -0.002 0.000 3.071 253 T HA 0.261 4.611 4.350 0.000 0.000 0.311 253 T C -0.510 174.193 174.700 0.006 0.000 1.042 253 T CA -0.781 61.326 62.100 0.011 0.000 1.028 253 T CB 1.635 70.516 68.868 0.020 0.000 1.068 253 T HN 0.415 nan 8.240 nan 0.000 0.451 254 D N 2.353 122.760 120.400 0.010 0.000 2.663 254 D HA 0.345 4.985 4.640 0.000 0.000 0.243 254 D C 0.650 176.952 176.300 0.003 0.000 1.218 254 D CA 0.473 54.476 54.000 0.006 0.000 0.846 254 D CB 0.009 40.814 40.800 0.008 0.000 1.014 254 D HN 0.912 nan 8.370 nan 0.000 0.476 255 G N -0.770 108.029 108.800 -0.000 0.000 2.718 255 G HA2 0.428 4.388 3.960 0.000 0.000 0.295 255 G HA3 0.428 4.388 3.960 0.000 0.000 0.295 255 G C -1.097 173.789 174.900 -0.024 0.000 1.421 255 G CA -0.668 44.423 45.100 -0.015 0.000 0.902 255 G HN 0.023 nan 8.290 nan 0.000 0.501 256 S N 0.773 116.450 115.700 -0.040 0.000 2.596 256 S HA 0.741 5.212 4.470 0.000 0.000 0.318 256 S C -0.821 173.744 174.600 -0.057 0.000 1.097 256 S CA -0.906 57.271 58.200 -0.038 0.000 1.080 256 S CB 1.619 64.802 63.200 -0.029 0.000 0.991 256 S HN 0.685 nan 8.310 nan 0.000 0.471 257 N N 2.581 121.252 118.700 -0.049 0.000 2.600 257 N HA 0.279 5.019 4.740 0.000 0.000 0.272 257 N C -0.887 174.621 175.510 -0.004 0.000 1.095 257 N CA -0.364 52.652 53.050 -0.057 0.000 0.993 257 N CB 1.917 40.313 38.487 -0.150 0.000 1.603 257 N HN 0.541 nan 8.380 nan 0.000 0.526 258 L N 2.194 123.433 121.223 0.026 0.000 2.546 258 L HA 0.371 4.711 4.340 0.000 0.000 0.182 258 L C 2.005 178.929 176.870 0.090 0.000 1.167 258 L CA 1.135 56.025 54.840 0.084 0.000 0.845 258 L CB -0.894 41.239 42.059 0.123 0.000 1.134 258 L HN 0.584 nan 8.230 nan 0.000 0.500 259 S N 0.026 115.771 115.700 0.075 0.000 2.400 259 S HA -0.227 4.243 4.470 0.000 0.000 0.234 259 S C 1.710 176.340 174.600 0.049 0.000 1.049 259 S CA 1.611 59.846 58.200 0.058 0.000 1.039 259 S CB -0.872 62.352 63.200 0.040 0.000 0.856 259 S HN 0.690 nan 8.310 nan 0.000 0.465 260 G N 0.381 109.206 108.800 0.041 0.000 2.447 260 G HA2 -0.031 3.929 3.960 0.000 0.000 0.211 260 G HA3 -0.031 3.929 3.960 0.000 0.000 0.211 260 G C 1.149 176.106 174.900 0.096 0.000 1.184 260 G CA 0.540 45.675 45.100 0.058 0.000 0.813 260 G HN 0.441 nan 8.290 nan 0.000 0.540 261 V N 1.635 121.607 119.914 0.097 0.000 3.488 261 V HA 0.089 4.209 4.120 0.000 0.000 0.273 261 V C 2.332 178.493 176.094 0.112 0.000 1.209 261 V CA 0.563 62.944 62.300 0.134 0.000 1.179 261 V CB -0.508 31.391 31.823 0.127 0.000 0.842 261 V HN 0.273 nan 8.190 nan 0.000 0.515 262 L N 0.451 121.732 121.223 0.097 0.000 2.202 262 L HA -0.044 4.296 4.340 0.000 0.000 0.205 262 L C 2.750 179.660 176.870 0.067 0.000 1.083 262 L CA 1.293 56.186 54.840 0.089 0.000 0.790 262 L CB -0.449 41.657 42.059 0.077 0.000 0.942 262 L HN 0.558 nan 8.230 nan 0.000 0.452 263 S N -0.204 115.533 115.700 0.061 0.000 2.383 263 S HA -0.112 4.358 4.470 0.000 0.000 0.229 263 S C 1.074 175.704 174.600 0.050 0.000 1.030 263 S CA 0.107 58.336 58.200 0.048 0.000 1.002 263 S CB -1.217 62.012 63.200 0.048 0.000 0.829 263 S HN 0.100 nan 8.310 nan 0.000 0.467 264 V N 3.787 123.740 119.914 0.065 0.000 2.707 264 V HA -0.100 4.020 4.120 0.000 0.000 0.291 264 V C 0.657 176.779 176.094 0.047 0.000 1.002 264 V CA 0.602 62.936 62.300 0.057 0.000 1.200 264 V CB -1.029 30.837 31.823 0.073 0.000 0.854 264 V HN 0.444 nan 8.190 nan 0.000 0.462 265 K N 4.573 124.994 120.400 0.034 0.000 2.402 265 K HA 0.402 4.722 4.320 0.000 0.000 0.285 265 K C 1.149 177.770 176.600 0.036 0.000 1.054 265 K CA 0.682 56.988 56.287 0.031 0.000 1.001 265 K CB 0.487 33.000 32.500 0.023 0.000 0.946 265 K HN 1.087 nan 8.250 nan 0.000 0.473 266 G N 1.408 110.234 108.800 0.043 0.000 2.175 266 G HA2 -0.194 3.766 3.960 0.000 0.000 0.182 266 G HA3 -0.194 3.766 3.960 0.000 0.000 0.182 266 G C -0.288 174.651 174.900 0.065 0.000 1.003 266 G CA -0.651 44.480 45.100 0.051 0.000 0.666 266 G HN 0.443 nan 8.290 nan 0.000 0.506 267 V N 1.431 121.386 119.914 0.068 0.000 2.370 267 V HA 0.456 4.576 4.120 0.000 0.000 0.283 267 V C 0.118 176.270 176.094 0.096 0.000 1.023 267 V CA -0.364 61.989 62.300 0.088 0.000 0.857 267 V CB 1.643 33.519 31.823 0.089 0.000 0.985 267 V HN 0.347 nan 8.190 nan 0.000 0.443 268 D N 4.583 125.056 120.400 0.122 0.000 2.429 268 D HA 0.030 4.670 4.640 0.000 0.000 0.253 268 D C 1.003 177.379 176.300 0.126 0.000 1.294 268 D CA 0.177 54.247 54.000 0.117 0.000 1.063 268 D CB 0.840 41.726 40.800 0.144 0.000 1.096 268 D HN 0.287 nan 8.370 nan 0.000 0.516 269 V N 3.551 123.527 119.914 0.102 0.000 3.078 269 V HA -0.173 3.947 4.120 0.000 0.000 0.265 269 V C 2.337 178.507 176.094 0.128 0.000 1.122 269 V CA 1.423 63.796 62.300 0.122 0.000 1.141 269 V CB -0.752 31.120 31.823 0.081 0.000 0.735 269 V HN 0.655 nan 8.190 nan 0.000 0.498 270 A N 0.440 123.309 122.820 0.082 0.000 1.902 270 A HA -0.190 4.130 4.320 0.000 0.000 0.217 270 A C 2.121 179.736 177.584 0.051 0.000 1.181 270 A CA 1.707 53.777 52.037 0.054 0.000 0.623 270 A CB -0.215 18.793 19.000 0.013 0.000 0.818 270 A HN 0.561 nan 8.150 nan 0.000 0.443 271 K N -0.489 119.931 120.400 0.033 0.000 2.414 271 K HA 0.321 4.642 4.320 0.000 0.000 0.204 271 K C -0.480 176.218 176.600 0.164 0.000 1.026 271 K CA -0.325 55.949 56.287 -0.023 0.000 1.108 271 K CB 0.902 33.146 32.500 -0.427 0.000 0.855 271 K HN 0.206 nan 8.250 nan 0.000 0.517 272 V N 2.524 122.557 119.914 0.198 0.000 2.726 272 V HA -0.143 3.977 4.120 0.000 0.000 0.304 272 V C 0.441 176.607 176.094 0.120 0.000 1.115 272 V CA 0.920 63.335 62.300 0.193 0.000 1.264 272 V CB 0.276 32.218 31.823 0.199 0.000 0.867 272 V HN 0.320 nan 8.190 nan 0.000 0.498 273 E N 3.286 123.551 120.200 0.107 0.000 2.593 273 E HA 0.307 4.657 4.350 0.000 0.000 0.232 273 E C 0.106 176.704 176.600 -0.004 0.000 1.026 273 E CA -0.344 56.084 56.400 0.047 0.000 0.772 273 E CB 0.821 30.591 29.700 0.116 0.000 1.310 273 E HN 0.863 nan 8.360 nan 0.000 0.413 274 T N 1.813 116.330 114.554 -0.061 0.000 3.449 274 T HA 0.058 4.408 4.350 0.000 0.000 0.387 274 T C 0.938 175.607 174.700 -0.052 0.000 1.222 274 T CA 0.276 62.339 62.100 -0.061 0.000 1.008 274 T CB 0.128 68.933 68.868 -0.106 0.000 1.688 274 T HN 0.650 nan 8.240 nan 0.000 0.542 275 N N -1.355 117.314 118.700 -0.052 0.000 1.856 275 N HA 0.016 4.756 4.740 0.000 0.000 0.223 275 N C -1.040 174.449 175.510 -0.036 0.000 1.438 275 N CA -0.189 52.838 53.050 -0.039 0.000 0.693 275 N CB -0.187 38.285 38.487 -0.025 0.000 1.051 275 N HN 0.273 nan 8.380 nan 0.000 0.563 276 N N 1.249 119.924 118.700 -0.042 0.000 2.424 276 N HA 0.375 5.115 4.740 0.000 0.000 0.271 276 N C -0.189 175.300 175.510 -0.035 0.000 0.985 276 N CA -0.687 52.344 53.050 -0.031 0.000 0.921 276 N CB 0.967 39.440 38.487 -0.024 0.000 1.149 276 N HN 0.091 nan 8.380 nan 0.000 0.492 277 I N 1.684 122.240 120.570 -0.024 0.000 3.360 277 I HA 0.143 4.313 4.170 0.000 0.000 0.249 277 I C 1.985 178.099 176.117 -0.006 0.000 1.216 277 I CA 0.103 61.392 61.300 -0.018 0.000 0.905 277 I CB 0.227 38.222 38.000 -0.008 0.000 1.618 277 I HN 0.745 nan 8.210 nan 0.000 0.853 278 R N 0.280 120.783 120.500 0.005 0.000 2.351 278 R HA -0.305 4.035 4.340 0.000 0.000 0.152 278 R C 1.576 177.888 176.300 0.020 0.000 0.888 278 R CA 2.521 58.629 56.100 0.013 0.000 1.886 278 R CB -1.165 29.141 30.300 0.010 0.000 0.907 278 R HN 0.831 nan 8.270 nan 0.000 0.665 279 E N -0.127 120.079 120.200 0.010 0.000 2.004 279 E HA -0.025 4.325 4.350 0.000 0.000 0.194 279 E C 2.118 178.738 176.600 0.033 0.000 0.981 279 E CA 1.029 57.442 56.400 0.021 0.000 0.842 279 E CB -0.251 29.448 29.700 -0.001 0.000 0.796 279 E HN 0.324 nan 8.360 nan 0.000 0.477 280 I N 1.829 122.377 120.570 -0.037 0.000 2.227 280 I HA -0.347 3.823 4.170 0.000 0.000 0.250 280 I C 2.323 178.460 176.117 0.033 0.000 1.087 280 I CA 1.628 62.863 61.300 -0.109 0.000 1.352 280 I CB -1.267 36.617 38.000 -0.194 0.000 1.043 280 I HN 0.444 nan 8.210 nan 0.000 0.425 281 E N 1.276 121.497 120.200 0.036 0.000 1.984 281 E HA -0.254 4.096 4.350 0.000 0.000 0.203 281 E C 1.901 178.559 176.600 0.098 0.000 0.998 281 E CA 1.733 58.169 56.400 0.059 0.000 0.865 281 E CB -0.139 29.583 29.700 0.036 0.000 0.806 281 E HN 0.479 nan 8.360 nan 0.000 0.504 282 E N -0.302 119.943 120.200 0.076 0.000 2.245 282 E HA -0.302 4.049 4.350 0.000 0.000 0.217 282 E C 2.140 178.798 176.600 0.096 0.000 1.069 282 E CA 2.099 58.542 56.400 0.071 0.000 0.877 282 E CB -0.298 29.436 29.700 0.057 0.000 0.757 282 E HN 0.211 nan 8.360 nan 0.000 0.464 283 V N -0.275 119.740 119.914 0.168 0.000 2.302 283 V HA -0.146 3.974 4.120 0.000 0.000 0.243 283 V C 1.565 177.791 176.094 0.221 0.000 1.036 283 V CA 1.557 63.987 62.300 0.216 0.000 1.020 283 V CB -0.328 31.728 31.823 0.388 0.000 0.657 283 V HN 0.163 nan 8.190 nan 0.000 0.453 284 F N 0.492 120.447 119.950 0.008 0.000 2.678 284 F HA 0.630 5.157 4.527 0.000 0.000 0.305 284 F C 1.157 176.961 175.800 0.006 0.000 1.090 284 F CA 0.011 58.016 58.000 0.008 0.000 1.272 284 F CB -0.053 38.952 39.000 0.010 0.000 1.060 284 F HN 0.295 nan 8.300 nan 0.000 0.576 285 G N 0.270 109.175 108.800 0.176 0.000 2.555 285 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 285 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 285 G C 0.607 175.555 174.900 0.079 0.000 1.275 285 G CA -0.519 44.641 45.100 0.100 0.000 0.871 285 G HN 0.067 nan 8.290 nan 0.000 0.603 286 I N 0.536 121.137 120.570 0.052 0.000 2.072 286 I HA -0.139 4.031 4.170 0.000 0.000 0.235 286 I C 2.727 178.864 176.117 0.035 0.000 1.058 286 I CA 1.818 63.141 61.300 0.038 0.000 1.320 286 I CB -0.432 37.584 38.000 0.027 0.000 1.047 286 I HN 0.653 nan 8.210 nan 0.000 0.397 287 E N 1.371 121.591 120.200 0.033 0.000 2.136 287 E HA -0.304 4.046 4.350 0.000 0.000 0.202 287 E C 2.252 178.870 176.600 0.032 0.000 1.019 287 E CA 1.726 58.143 56.400 0.028 0.000 0.819 287 E CB -0.752 28.965 29.700 0.029 0.000 0.739 287 E HN 0.587 nan 8.360 nan 0.000 0.458 288 A N 1.474 124.325 122.820 0.052 0.000 1.948 288 A HA -0.144 4.176 4.320 0.000 0.000 0.220 288 A C 2.438 180.027 177.584 0.008 0.000 1.177 288 A CA 2.518 54.589 52.037 0.055 0.000 0.636 288 A CB -0.572 18.510 19.000 0.137 0.000 0.815 288 A HN 0.320 nan 8.150 nan 0.000 0.449 289 A N -0.946 121.883 122.820 0.015 0.000 1.874 289 A HA -0.021 4.299 4.320 0.000 0.000 0.214 289 A C 2.203 179.784 177.584 -0.004 0.000 1.189 289 A CA 1.265 53.299 52.037 -0.004 0.000 0.615 289 A CB -0.496 18.509 19.000 0.009 0.000 0.830 289 A HN 0.502 nan 8.150 nan 0.000 0.443 290 R N -0.403 120.101 120.500 0.006 0.000 2.132 290 R HA -0.212 4.128 4.340 0.000 0.000 0.233 290 R C 2.079 178.378 176.300 -0.001 0.000 1.125 290 R CA 1.924 58.027 56.100 0.005 0.000 0.914 290 R CB -0.415 29.890 30.300 0.009 0.000 0.845 290 R HN 0.469 nan 8.270 nan 0.000 0.431 291 E N 0.460 120.660 120.200 -0.000 0.000 2.233 291 E HA -0.223 4.127 4.350 0.000 0.000 0.199 291 E C 1.814 178.406 176.600 -0.013 0.000 1.004 291 E CA 1.066 57.463 56.400 -0.004 0.000 0.819 291 E CB -0.194 29.505 29.700 -0.001 0.000 0.738 291 E HN 0.290 nan 8.360 nan 0.000 0.478 292 I N 0.676 121.233 120.570 -0.022 0.000 2.233 292 I HA -0.192 3.978 4.170 0.000 0.000 0.243 292 I C 2.148 178.253 176.117 -0.019 0.000 1.093 292 I CA 0.847 62.129 61.300 -0.031 0.000 1.380 292 I CB -0.419 37.550 38.000 -0.052 0.000 1.067 292 I HN 0.011 nan 8.210 nan 0.000 0.413 293 I N 0.526 121.088 120.570 -0.014 0.000 2.087 293 I HA -0.392 3.778 4.170 0.000 0.000 0.240 293 I C 2.522 178.638 176.117 -0.003 0.000 1.054 293 I CA 2.185 63.481 61.300 -0.006 0.000 1.311 293 I CB -0.649 37.350 38.000 -0.001 0.000 1.024 293 I HN 0.197 nan 8.210 nan 0.000 0.402 294 I N 0.056 120.625 120.570 -0.002 0.000 2.145 294 I HA -0.363 3.807 4.170 0.000 0.000 0.244 294 I C 2.710 178.826 176.117 -0.001 0.000 1.075 294 I CA 1.745 63.045 61.300 0.000 0.000 1.332 294 I CB -0.424 37.575 38.000 -0.001 0.000 1.033 294 I HN 0.219 nan 8.210 nan 0.000 0.410 295 R N 0.356 120.853 120.500 -0.005 0.000 2.246 295 R HA -0.054 4.286 4.340 0.000 0.000 0.199 295 R C 1.352 177.649 176.300 -0.004 0.000 0.984 295 R CA 0.372 56.469 56.100 -0.004 0.000 1.015 295 R CB 0.221 30.517 30.300 -0.006 0.000 0.930 295 R HN 0.036 nan 8.270 nan 0.000 0.475 296 E N -0.014 120.182 120.200 -0.006 0.000 2.311 296 E HA 0.148 4.498 4.350 0.000 0.000 0.198 296 E C 0.351 176.950 176.600 -0.002 0.000 1.115 296 E CA 0.174 56.570 56.400 -0.006 0.000 1.140 296 E CB 0.025 29.718 29.700 -0.012 0.000 1.204 296 E HN 0.393 nan 8.360 nan 0.000 0.446 297 I N -2.144 118.427 120.570 0.002 0.000 4.199 297 I HA -0.028 4.142 4.170 0.000 0.000 0.280 297 I C 0.885 177.007 176.117 0.007 0.000 1.122 297 I CA -0.003 61.301 61.300 0.006 0.000 1.318 297 I CB 0.378 38.384 38.000 0.010 0.000 1.737 297 I HN -0.152 nan 8.210 nan 0.000 0.428 298 S N 1.872 117.576 115.700 0.006 0.000 2.894 298 S HA -0.030 4.440 4.470 0.000 0.000 0.231 298 S C 1.232 175.835 174.600 0.003 0.000 0.971 298 S CA 0.879 59.082 58.200 0.005 0.000 1.005 298 S CB -0.326 62.874 63.200 0.001 0.000 0.799 298 S HN 0.314 nan 8.310 nan 0.000 0.527 299 K N -0.012 120.390 120.400 0.003 0.000 2.606 299 K HA 0.129 4.449 4.320 0.000 0.000 0.199 299 K C 1.593 178.195 176.600 0.003 0.000 1.403 299 K CA 0.368 56.657 56.287 0.003 0.000 1.011 299 K CB -0.232 32.268 32.500 0.001 0.000 1.623 299 K HN 0.100 nan 8.250 nan 0.000 0.512 300 V N 3.416 123.332 119.914 0.003 0.000 2.220 300 V HA -0.343 3.777 4.120 0.000 0.000 0.250 300 V C 2.471 178.568 176.094 0.005 0.000 1.053 300 V CA 2.513 64.816 62.300 0.004 0.000 1.019 300 V CB -0.917 30.908 31.823 0.004 0.000 0.646 300 V HN 0.474 nan 8.190 nan 0.000 0.455 301 L N 0.748 121.976 121.223 0.007 0.000 2.093 301 L HA 0.142 4.482 4.340 0.000 0.000 0.208 301 L C 2.482 179.357 176.870 0.008 0.000 1.085 301 L CA 2.060 56.905 54.840 0.009 0.000 0.755 301 L CB -1.818 40.249 42.059 0.013 0.000 0.904 301 L HN 0.173 nan 8.230 nan 0.000 0.435 302 A N -0.383 122.442 122.820 0.007 0.000 2.023 302 A HA -0.272 4.048 4.320 0.000 0.000 0.223 302 A C 1.608 179.194 177.584 0.004 0.000 1.180 302 A CA 2.091 54.132 52.037 0.005 0.000 0.659 302 A CB -0.713 18.289 19.000 0.004 0.000 0.817 302 A HN 0.648 nan 8.150 nan 0.000 0.466 303 E N -1.127 119.075 120.200 0.004 0.000 2.795 303 E HA 0.308 4.658 4.350 0.000 0.000 0.226 303 E C -0.156 176.446 176.600 0.003 0.000 1.088 303 E CA -0.238 56.164 56.400 0.003 0.000 0.812 303 E CB 0.168 29.869 29.700 0.002 0.000 1.328 303 E HN 0.404 nan 8.360 nan 0.000 0.410 304 Q N 0.807 120.609 119.800 0.004 0.000 2.010 304 Q HA 0.214 4.554 4.340 0.000 0.000 0.215 304 Q C 0.288 176.290 176.000 0.005 0.000 0.697 304 Q CA 0.706 56.511 55.803 0.005 0.000 0.855 304 Q CB 1.934 30.676 28.738 0.006 0.000 1.235 304 Q HN 0.562 nan 8.270 nan 0.000 0.442 305 G N 0.917 109.720 108.800 0.006 0.000 2.440 305 G HA2 -0.008 3.952 3.960 0.000 0.000 0.684 305 G HA3 -0.008 3.952 3.960 0.000 0.000 0.684 305 G C -0.970 173.935 174.900 0.008 0.000 1.309 305 G CA -0.583 44.521 45.100 0.006 0.000 0.931 305 G HN 0.138 nan 8.290 nan 0.000 0.612 306 L N -0.038 121.189 121.223 0.008 0.000 4.316 306 L HA -0.175 4.165 4.340 0.000 0.000 0.563 306 L C -0.232 176.647 176.870 0.014 0.000 1.002 306 L CA 0.671 55.518 54.840 0.011 0.000 0.786 306 L CB -0.188 41.878 42.059 0.012 0.000 0.563 306 L HN 0.691 nan 8.230 nan 0.000 1.017 307 D N 2.502 122.911 120.400 0.015 0.000 2.232 307 D HA 0.332 4.972 4.640 0.000 0.000 0.242 307 D C -0.254 176.062 176.300 0.027 0.000 1.093 307 D CA -0.164 53.846 54.000 0.017 0.000 0.845 307 D CB 2.226 43.031 40.800 0.009 0.000 1.124 307 D HN 0.232 nan 8.370 nan 0.000 0.467 308 V N 3.890 123.829 119.914 0.041 0.000 2.432 308 V HA 0.068 4.188 4.120 0.000 0.000 0.271 308 V C 0.389 176.515 176.094 0.053 0.000 1.046 308 V CA -0.601 61.748 62.300 0.081 0.000 0.945 308 V CB 1.263 33.152 31.823 0.110 0.000 0.992 308 V HN 0.511 nan 8.190 nan 0.000 0.471 309 D N 4.147 124.551 120.400 0.006 0.000 2.515 309 D HA -0.111 4.529 4.640 0.000 0.000 0.230 309 D C 0.978 177.169 176.300 -0.181 0.000 1.181 309 D CA 0.386 54.296 54.000 -0.150 0.000 0.875 309 D CB 0.854 41.458 40.800 -0.327 0.000 1.213 309 D HN 0.535 nan 8.370 nan 0.000 0.478 310 I N 3.119 123.600 120.570 -0.149 0.000 3.059 310 I HA -0.077 4.093 4.170 0.000 0.000 0.270 310 I C 2.266 178.318 176.117 -0.109 0.000 1.238 310 I CA 0.259 61.504 61.300 -0.092 0.000 1.478 310 I CB -0.416 37.551 38.000 -0.056 0.000 1.097 310 I HN 0.200 nan 8.210 nan 0.000 0.455 311 R N 0.239 120.613 120.500 -0.210 0.000 2.120 311 R HA -0.120 4.220 4.340 0.000 0.000 0.234 311 R C 2.066 178.341 176.300 -0.042 0.000 1.123 311 R CA 1.440 57.450 56.100 -0.151 0.000 0.975 311 R CB -1.172 29.008 30.300 -0.200 0.000 0.866 311 R HN 0.546 nan 8.270 nan 0.000 0.446 312 H N -0.623 118.444 119.070 -0.004 0.000 2.307 312 H HA 0.089 4.645 4.556 0.000 0.000 0.303 312 H C 1.761 177.086 175.328 -0.006 0.000 1.073 312 H CA 1.095 57.139 56.048 -0.006 0.000 1.338 312 H CB -0.028 29.731 29.762 -0.005 0.000 1.389 312 H HN 0.037 nan 8.280 nan 0.000 0.503 313 I N 1.090 121.729 120.570 0.116 0.000 2.850 313 I HA -0.205 3.965 4.170 0.000 0.000 0.266 313 I C 1.607 177.745 176.117 0.034 0.000 1.257 313 I CA 0.357 61.692 61.300 0.058 0.000 1.465 313 I CB -0.031 37.990 38.000 0.034 0.000 1.091 313 I HN 0.318 nan 8.210 nan 0.000 0.467 314 L N 0.021 121.262 121.223 0.029 0.000 2.084 314 L HA -0.078 4.262 4.340 0.000 0.000 0.202 314 L C 2.387 179.270 176.870 0.022 0.000 1.074 314 L CA 1.488 56.337 54.840 0.016 0.000 0.757 314 L CB -0.985 41.076 42.059 0.004 0.000 0.918 314 L HN 0.283 nan 8.230 nan 0.000 0.444 315 L N -0.267 120.978 121.223 0.036 0.000 2.079 315 L HA -0.240 4.100 4.340 0.000 0.000 0.210 315 L C 2.584 179.466 176.870 0.021 0.000 1.081 315 L CA 1.228 56.086 54.840 0.030 0.000 0.752 315 L CB -0.147 41.939 42.059 0.044 0.000 0.896 315 L HN 0.210 nan 8.230 nan 0.000 0.433 316 I N 0.017 120.604 120.570 0.028 0.000 2.163 316 I HA -0.272 3.898 4.170 0.000 0.000 0.243 316 I C 2.798 178.920 176.117 0.009 0.000 1.085 316 I CA 1.633 62.942 61.300 0.015 0.000 1.347 316 I CB -1.399 36.615 38.000 0.022 0.000 1.044 316 I HN 0.225 nan 8.210 nan 0.000 0.408 317 A N 0.169 122.996 122.820 0.012 0.000 1.854 317 A HA -0.195 4.125 4.320 0.000 0.000 0.214 317 A C 2.002 179.590 177.584 0.006 0.000 1.192 317 A CA 1.527 53.569 52.037 0.008 0.000 0.611 317 A CB -0.760 18.245 19.000 0.008 0.000 0.832 317 A HN 0.303 nan 8.150 nan 0.000 0.442 318 D N -0.391 120.013 120.400 0.007 0.000 2.362 318 D HA -0.100 4.540 4.640 0.000 0.000 0.215 318 D C 1.729 178.030 176.300 0.003 0.000 0.978 318 D CA 0.934 54.938 54.000 0.006 0.000 0.921 318 D CB 0.015 40.818 40.800 0.006 0.000 0.895 318 D HN 0.198 nan 8.370 nan 0.000 0.494 319 V N 0.155 120.070 119.914 0.001 0.000 2.599 319 V HA -0.100 4.020 4.120 0.000 0.000 0.245 319 V C 2.264 178.356 176.094 -0.003 0.000 1.046 319 V CA 0.865 63.162 62.300 -0.005 0.000 1.065 319 V CB -0.136 31.680 31.823 -0.012 0.000 0.703 319 V HN 0.241 nan 8.190 nan 0.000 0.464 320 M N -0.780 118.821 119.600 0.001 0.000 2.492 320 M HA -0.034 4.446 4.480 0.000 0.000 0.262 320 M C 1.907 178.211 176.300 0.007 0.000 1.090 320 M CA 1.113 56.415 55.300 0.004 0.000 1.110 320 M CB -0.776 31.828 32.600 0.007 0.000 1.407 320 M HN 0.236 nan 8.290 nan 0.000 0.470 321 T N 0.172 114.730 114.554 0.006 0.000 2.985 321 T HA 0.050 4.401 4.350 0.000 0.000 0.266 321 T C 1.140 175.845 174.700 0.008 0.000 1.076 321 T CA 0.601 62.706 62.100 0.008 0.000 1.135 321 T CB -0.038 68.835 68.868 0.008 0.000 0.890 321 T HN 0.199 nan 8.240 nan 0.000 0.480 322 R N 1.346 121.849 120.500 0.006 0.000 2.896 322 R HA 0.304 4.644 4.340 0.000 0.000 0.258 322 R C 0.949 177.253 176.300 0.007 0.000 1.240 322 R CA -0.083 56.020 56.100 0.005 0.000 1.109 322 R CB -0.916 29.385 30.300 0.002 0.000 1.081 322 R HN 0.052 nan 8.270 nan 0.000 0.562 323 T N 0.394 114.951 114.554 0.006 0.000 3.720 323 T HA -0.182 4.168 4.350 0.000 0.000 0.381 323 T C 0.986 175.692 174.700 0.011 0.000 0.763 323 T CA 1.263 63.367 62.100 0.008 0.000 1.957 323 T CB -1.759 67.115 68.868 0.009 0.000 1.767 323 T HN 0.887 nan 8.240 nan 0.000 0.743 324 G N 0.750 109.556 108.800 0.010 0.000 5.186 324 G HA2 -0.417 3.543 3.960 0.000 0.000 0.291 324 G HA3 -0.417 3.543 3.960 0.000 0.000 0.291 324 G C 0.474 175.382 174.900 0.015 0.000 1.394 324 G CA 1.208 46.316 45.100 0.012 0.000 1.121 324 G HN 1.332 nan 8.290 nan 0.000 0.802 325 I N -2.851 117.729 120.570 0.016 0.000 3.971 325 I HA 0.833 5.003 4.170 0.000 0.000 0.253 325 I C 0.600 176.727 176.117 0.017 0.000 1.103 325 I CA -0.923 60.387 61.300 0.018 0.000 1.343 325 I CB 1.107 39.119 38.000 0.020 0.000 1.364 325 I HN 0.380 nan 8.210 nan 0.000 0.444 326 V N 3.118 123.043 119.914 0.018 0.000 2.439 326 V HA 0.295 4.415 4.120 0.000 0.000 0.271 326 V C -0.008 176.099 176.094 0.021 0.000 1.040 326 V CA -0.141 62.169 62.300 0.018 0.000 1.002 326 V CB -0.183 31.650 31.823 0.016 0.000 1.000 326 V HN 0.775 nan 8.190 nan 0.000 0.477 327 R N 5.844 126.357 120.500 0.021 0.000 2.445 327 R HA 0.550 4.890 4.340 0.000 0.000 0.308 327 R C -0.815 175.503 176.300 0.030 0.000 0.961 327 R CA -0.769 55.348 56.100 0.028 0.000 0.862 327 R CB 1.521 31.835 30.300 0.024 0.000 1.144 327 R HN 0.695 nan 8.270 nan 0.000 0.447 328 Q N 2.908 122.734 119.800 0.043 0.000 2.332 328 Q HA 0.117 4.457 4.340 0.000 0.000 0.263 328 Q C 1.103 177.128 176.000 0.041 0.000 0.979 328 Q CA -0.166 55.663 55.803 0.044 0.000 0.885 328 Q CB 1.469 30.244 28.738 0.061 0.000 1.218 328 Q HN 0.667 nan 8.270 nan 0.000 0.405 329 I N 1.432 122.019 120.570 0.028 0.000 2.335 329 I HA -0.195 3.975 4.170 0.000 0.000 0.251 329 I C 1.412 177.553 176.117 0.041 0.000 1.129 329 I CA 0.701 62.009 61.300 0.013 0.000 1.402 329 I CB -0.754 37.248 38.000 0.003 0.000 1.069 329 I HN 0.769 nan 8.210 nan 0.000 0.424 330 G N 0.378 109.222 108.800 0.073 0.000 2.945 330 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 330 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 330 G C 1.024 176.011 174.900 0.145 0.000 1.250 330 G CA 0.085 45.250 45.100 0.109 0.000 0.886 330 G HN 0.310 nan 8.290 nan 0.000 0.609 331 R N -0.868 119.690 120.500 0.096 0.000 2.185 331 R HA -0.143 4.197 4.340 0.000 0.000 0.247 331 R C 0.206 176.498 176.300 -0.014 0.000 1.159 331 R CA 1.413 57.537 56.100 0.041 0.000 0.988 331 R CB -0.154 29.955 30.300 -0.318 0.000 0.871 331 R HN 0.573 nan 8.270 nan 0.000 0.458 332 H N -1.225 117.917 119.070 0.120 0.000 2.683 332 H HA 0.403 4.959 4.556 0.000 0.000 0.270 332 H C 0.382 175.751 175.328 0.068 0.000 1.201 332 H CA 0.143 56.240 56.048 0.083 0.000 1.277 332 H CB 1.298 31.091 29.762 0.053 0.000 1.400 332 H HN 0.438 nan 8.280 nan 0.000 0.504 333 G N 1.031 109.929 108.800 0.163 0.000 2.911 333 G HA2 -0.189 3.771 3.960 0.000 0.000 0.103 333 G HA3 -0.189 3.771 3.960 0.000 0.000 0.103 333 G C 0.119 175.053 174.900 0.057 0.000 2.154 333 G CA 0.399 45.557 45.100 0.097 0.000 1.076 333 G HN 0.389 nan 8.290 nan 0.000 0.296 334 V N 2.082 122.015 119.914 0.032 0.000 3.612 334 V HA 0.207 4.327 4.120 0.000 0.000 0.268 334 V C 2.616 178.682 176.094 -0.047 0.000 1.365 334 V CA 2.508 64.805 62.300 -0.007 0.000 1.044 334 V CB 0.369 32.180 31.823 -0.021 0.000 0.820 334 V HN 0.720 nan 8.190 nan 0.000 0.444 335 T N -0.866 113.654 114.554 -0.056 0.000 3.023 335 T HA 0.229 4.580 4.350 0.000 0.000 0.266 335 T C 0.929 175.579 174.700 -0.083 0.000 1.093 335 T CA 0.837 62.834 62.100 -0.172 0.000 1.129 335 T CB -0.057 68.617 68.868 -0.322 0.000 0.899 335 T HN 0.625 nan 8.240 nan 0.000 0.491 336 G N 0.786 109.596 108.800 0.017 0.000 2.687 336 G HA2 0.586 4.546 3.960 0.000 0.000 0.301 336 G HA3 0.586 4.546 3.960 0.000 0.000 0.301 336 G C -0.380 174.539 174.900 0.032 0.000 1.416 336 G CA -0.648 44.464 45.100 0.020 0.000 1.005 336 G HN 0.124 nan 8.290 nan 0.000 0.509 337 E N 1.615 121.814 120.200 -0.001 0.000 3.458 337 E HA 0.080 4.430 4.350 0.000 0.000 0.234 337 E C -0.063 176.533 176.600 -0.006 0.000 1.185 337 E CA -0.192 56.214 56.400 0.011 0.000 1.483 337 E CB 0.123 29.827 29.700 0.007 0.000 2.700 337 E HN 0.295 nan 8.360 nan 0.000 0.945 338 K N 1.478 121.868 120.400 -0.017 0.000 2.699 338 K HA 0.289 4.609 4.320 0.000 0.000 0.210 338 K C -0.363 176.213 176.600 -0.038 0.000 1.076 338 K CA -0.205 56.069 56.287 -0.022 0.000 1.109 338 K CB 0.269 32.761 32.500 -0.013 0.000 0.862 338 K HN 0.284 nan 8.250 nan 0.000 0.470 339 N N -0.476 118.190 118.700 -0.056 0.000 2.476 339 N HA 0.025 4.765 4.740 0.000 0.000 0.276 339 N C -0.280 175.171 175.510 -0.098 0.000 1.204 339 N CA -0.641 52.367 53.050 -0.071 0.000 0.974 339 N CB 0.679 39.120 38.487 -0.077 0.000 1.204 339 N HN -0.237 nan 8.380 nan 0.000 0.543 340 S N -0.165 115.466 115.700 -0.116 0.000 2.555 340 S HA -0.009 4.462 4.470 0.000 0.000 0.293 340 S C 1.623 176.123 174.600 -0.167 0.000 1.248 340 S CA -0.353 57.743 58.200 -0.173 0.000 1.096 340 S CB -0.604 62.450 63.200 -0.242 0.000 0.881 340 S HN 0.552 nan 8.310 nan 0.000 0.498 341 V N 5.266 125.085 119.914 -0.158 0.000 2.511 341 V HA -0.228 3.892 4.120 0.000 0.000 0.257 341 V C 1.712 177.730 176.094 -0.126 0.000 1.088 341 V CA 1.932 64.148 62.300 -0.140 0.000 1.098 341 V CB -1.052 30.716 31.823 -0.091 0.000 0.674 341 V HN 0.775 nan 8.190 nan 0.000 0.470 342 L N 0.897 122.040 121.223 -0.134 0.000 2.141 342 L HA 0.109 4.449 4.340 0.000 0.000 0.209 342 L C 2.883 179.722 176.870 -0.050 0.000 1.094 342 L CA 1.926 56.720 54.840 -0.077 0.000 0.763 342 L CB -1.123 40.890 42.059 -0.077 0.000 0.908 342 L HN 0.369 nan 8.230 nan 0.000 0.437 343 A N 0.364 123.138 122.820 -0.076 0.000 1.845 343 A HA -0.222 4.098 4.320 0.000 0.000 0.215 343 A C 2.417 179.981 177.584 -0.033 0.000 1.195 343 A CA 1.762 53.768 52.037 -0.052 0.000 0.616 343 A CB -0.519 18.433 19.000 -0.080 0.000 0.832 343 A HN 0.320 nan 8.150 nan 0.000 0.443 344 R N 0.031 120.456 120.500 -0.126 0.000 2.159 344 R HA -0.017 4.323 4.340 0.000 0.000 0.237 344 R C 2.135 178.387 176.300 -0.080 0.000 1.131 344 R CA 1.251 57.228 56.100 -0.204 0.000 0.982 344 R CB -0.544 29.335 30.300 -0.701 0.000 0.868 344 R HN 0.521 nan 8.270 nan 0.000 0.453 345 A N 0.707 123.504 122.820 -0.039 0.000 1.970 345 A HA 0.125 4.446 4.320 0.000 0.000 0.216 345 A C 2.107 179.745 177.584 0.089 0.000 1.170 345 A CA 1.184 53.267 52.037 0.076 0.000 0.645 345 A CB -0.323 18.705 19.000 0.047 0.000 0.816 345 A HN 0.333 nan 8.150 nan 0.000 0.447 346 A N -2.015 120.856 122.820 0.085 0.000 2.251 346 A HA 0.443 4.763 4.320 0.000 0.000 0.209 346 A C 0.273 177.953 177.584 0.159 0.000 1.187 346 A CA 0.024 52.118 52.037 0.095 0.000 0.823 346 A CB -0.331 18.716 19.000 0.078 0.000 0.846 346 A HN 0.461 nan 8.150 nan 0.000 0.486 347 F N 0.596 120.549 119.950 0.004 0.000 2.467 347 F HA 0.482 5.009 4.527 0.000 0.000 0.336 347 F C 0.703 176.522 175.800 0.032 0.000 1.123 347 F CA -1.021 56.982 58.000 0.005 0.000 0.964 347 F CB 0.945 39.937 39.000 -0.014 0.000 1.136 347 F HN 0.287 nan 8.300 nan 0.000 0.447 348 E N 1.464 121.233 120.200 -0.719 0.000 3.383 348 E HA -0.334 4.016 4.350 0.000 0.000 0.447 348 E C -0.275 176.202 176.600 -0.205 0.000 1.596 348 E CA 1.730 57.797 56.400 -0.555 0.000 1.229 348 E CB -1.531 27.727 29.700 -0.738 0.000 1.375 348 E HN 0.529 nan 8.360 nan 0.000 0.443 349 V N 2.179 122.027 119.914 -0.110 0.000 2.655 349 V HA 0.138 4.258 4.120 0.000 0.000 0.300 349 V C 1.030 177.171 176.094 0.078 0.000 1.044 349 V CA 1.671 63.948 62.300 -0.039 0.000 1.095 349 V CB 1.277 33.036 31.823 -0.105 0.000 0.952 349 V HN 0.653 nan 8.190 nan 0.000 0.485 350 T N 4.463 119.038 114.554 0.036 0.000 3.272 350 T HA 0.063 4.413 4.350 0.000 0.000 0.247 350 T C 1.566 176.298 174.700 0.052 0.000 0.990 350 T CA 0.990 63.136 62.100 0.077 0.000 1.213 350 T CB -0.158 68.735 68.868 0.042 0.000 1.124 350 T HN 0.549 nan 8.240 nan 0.000 0.401 351 V N 2.450 122.371 119.914 0.013 0.000 2.527 351 V HA -0.236 3.884 4.120 0.000 0.000 0.255 351 V C 2.141 178.231 176.094 -0.006 0.000 1.081 351 V CA 1.669 63.971 62.300 0.004 0.000 1.092 351 V CB -0.930 30.888 31.823 -0.008 0.000 0.673 351 V HN 0.378 nan 8.190 nan 0.000 0.470 352 K N -1.211 119.166 120.400 -0.039 0.000 2.005 352 K HA -0.012 4.308 4.320 0.000 0.000 0.214 352 K C 2.201 178.783 176.600 -0.030 0.000 1.030 352 K CA 0.923 57.164 56.287 -0.077 0.000 0.955 352 K CB -0.464 31.927 32.500 -0.182 0.000 0.767 352 K HN 0.363 nan 8.250 nan 0.000 0.446 353 H N 1.162 120.240 119.070 0.013 0.000 2.391 353 H HA -0.238 4.318 4.556 0.000 0.000 0.283 353 H C 2.045 177.376 175.328 0.006 0.000 1.132 353 H CA 1.716 57.772 56.048 0.014 0.000 1.154 353 H CB -0.595 29.179 29.762 0.020 0.000 1.351 353 H HN 0.173 nan 8.280 nan 0.000 0.474 354 L N 0.301 121.600 121.223 0.126 0.000 2.456 354 L HA -0.113 4.227 4.340 0.000 0.000 0.224 354 L C 2.237 179.132 176.870 0.042 0.000 1.148 354 L CA 0.389 55.270 54.840 0.067 0.000 0.825 354 L CB -0.075 42.014 42.059 0.050 0.000 0.937 354 L HN 0.185 nan 8.230 nan 0.000 0.450 355 L N -2.069 119.175 121.223 0.035 0.000 2.388 355 L HA 0.057 4.397 4.340 0.000 0.000 0.209 355 L C 1.831 178.714 176.870 0.021 0.000 1.061 355 L CA 0.116 54.968 54.840 0.020 0.000 0.834 355 L CB -0.445 41.618 42.059 0.008 0.000 1.029 355 L HN 0.103 nan 8.230 nan 0.000 0.473 356 D N 1.466 121.883 120.400 0.028 0.000 2.144 356 D HA -0.146 4.494 4.640 0.000 0.000 0.199 356 D C 2.165 178.487 176.300 0.036 0.000 0.984 356 D CA 1.638 55.656 54.000 0.030 0.000 0.834 356 D CB 0.233 41.059 40.800 0.043 0.000 0.955 356 D HN 0.305 nan 8.370 nan 0.000 0.465 357 A N 1.031 123.879 122.820 0.047 0.000 1.968 357 A HA 0.083 4.403 4.320 0.000 0.000 0.217 357 A C 2.298 179.893 177.584 0.018 0.000 1.169 357 A CA 1.602 53.658 52.037 0.032 0.000 0.638 357 A CB -0.330 18.688 19.000 0.030 0.000 0.812 357 A HN 0.226 nan 8.150 nan 0.000 0.446 358 A N -0.009 122.822 122.820 0.019 0.000 1.873 358 A HA 0.250 4.570 4.320 0.000 0.000 0.215 358 A C 2.465 180.055 177.584 0.011 0.000 1.186 358 A CA 1.887 53.932 52.037 0.013 0.000 0.616 358 A CB -0.959 18.049 19.000 0.013 0.000 0.823 358 A HN 0.862 nan 8.150 nan 0.000 0.442 359 A N -0.677 122.149 122.820 0.011 0.000 1.826 359 A HA -0.078 4.242 4.320 0.000 0.000 0.214 359 A C 2.090 179.679 177.584 0.009 0.000 1.212 359 A CA 1.237 53.280 52.037 0.009 0.000 0.605 359 A CB -0.624 18.381 19.000 0.008 0.000 0.861 359 A HN 0.301 nan 8.150 nan 0.000 0.447 360 R N -0.502 120.005 120.500 0.011 0.000 2.350 360 R HA -0.186 4.154 4.340 0.000 0.000 0.246 360 R C 1.612 177.917 176.300 0.008 0.000 1.182 360 R CA 1.282 57.389 56.100 0.011 0.000 1.030 360 R CB -1.005 29.304 30.300 0.015 0.000 0.861 360 R HN 0.973 nan 8.270 nan 0.000 0.483 361 G N 0.071 108.875 108.800 0.007 0.000 4.165 361 G HA2 -0.330 3.630 3.960 0.000 0.000 0.211 361 G HA3 -0.330 3.630 3.960 0.000 0.000 0.211 361 G C -0.199 174.702 174.900 0.002 0.000 1.469 361 G CA 0.106 45.209 45.100 0.005 0.000 0.964 361 G HN 0.449 nan 8.290 nan 0.000 0.613 362 D N -1.494 118.906 120.400 -0.000 0.000 10.998 362 D HA 0.030 4.670 4.640 0.000 0.000 0.363 362 D C 0.922 177.214 176.300 -0.012 0.000 3.051 362 D CA 1.780 55.775 54.000 -0.009 0.000 2.547 362 D CB -0.403 40.391 40.800 -0.011 0.000 1.091 362 D HN 1.106 nan 8.370 nan 0.000 0.945 363 V N -0.382 119.518 119.914 -0.024 0.000 3.155 363 V HA 0.067 4.187 4.120 0.000 0.000 0.225 363 V C -0.283 175.778 176.094 -0.054 0.000 1.462 363 V CA 0.459 62.745 62.300 -0.022 0.000 1.270 363 V CB -0.144 31.674 31.823 -0.008 0.000 1.112 363 V HN 0.722 nan 8.190 nan 0.000 0.479 364 E N 2.401 122.558 120.200 -0.072 0.000 1.259 364 E HA -0.241 4.109 4.350 0.000 0.000 0.290 364 E C 0.796 177.262 176.600 -0.224 0.000 1.244 364 E CA 0.977 57.298 56.400 -0.132 0.000 1.031 364 E CB -0.452 29.156 29.700 -0.154 0.000 0.765 364 E HN 0.701 nan 8.360 nan 0.000 0.317 365 E N 0.654 120.776 120.200 -0.131 0.000 3.744 365 E HA -0.097 4.253 4.350 0.000 0.000 0.519 365 E C 0.450 176.819 176.600 -0.386 0.000 0.605 365 E CA 1.187 57.566 56.400 -0.033 0.000 3.302 365 E CB 0.087 29.853 29.700 0.110 0.000 1.647 365 E HN 0.416 nan 8.360 nan 0.000 0.425 366 F N -1.159 118.800 119.950 0.015 0.000 1.964 366 F HA 0.171 4.698 4.527 0.000 0.000 0.248 366 F C 1.240 177.051 175.800 0.019 0.000 1.051 366 F CA -0.133 57.881 58.000 0.023 0.000 1.221 366 F CB -0.089 38.939 39.000 0.047 0.000 1.497 366 F HN 0.153 nan 8.300 nan 0.000 0.653 367 K N 0.224 120.746 120.400 0.204 0.000 10.881 367 K HA -0.246 4.074 4.320 0.000 0.000 0.508 367 K C 1.178 177.832 176.600 0.090 0.000 0.426 367 K CA 1.583 57.934 56.287 0.107 0.000 1.827 367 K CB -2.329 30.200 32.500 0.048 0.000 0.800 367 K HN 0.509 nan 8.250 nan 0.000 1.232 368 G N 0.418 109.252 108.800 0.055 0.000 2.608 368 G HA2 0.151 4.111 3.960 0.000 0.000 0.291 368 G HA3 0.151 4.111 3.960 0.000 0.000 0.291 368 G C 1.191 176.122 174.900 0.053 0.000 1.306 368 G CA 1.322 46.443 45.100 0.034 0.000 1.085 368 G HN 0.813 nan 8.290 nan 0.000 0.619 369 V N -2.376 117.553 119.914 0.026 0.000 3.661 369 V HA 0.124 4.244 4.120 0.000 0.000 0.271 369 V C 2.070 178.183 176.094 0.031 0.000 1.315 369 V CA 1.223 63.538 62.300 0.025 0.000 1.072 369 V CB -0.038 31.786 31.823 0.001 0.000 0.830 369 V HN 0.426 nan 8.190 nan 0.000 0.443 370 V N 0.791 120.719 119.914 0.023 0.000 2.341 370 V HA 0.009 4.129 4.120 0.000 0.000 0.240 370 V C 2.589 178.714 176.094 0.052 0.000 1.035 370 V CA 1.850 64.163 62.300 0.021 0.000 1.033 370 V CB -0.958 30.858 31.823 -0.011 0.000 0.678 370 V HN 0.518 nan 8.190 nan 0.000 0.464 371 E N 1.437 121.667 120.200 0.050 0.000 2.038 371 E HA -0.221 4.129 4.350 0.000 0.000 0.195 371 E C 2.105 178.861 176.600 0.260 0.000 1.000 371 E CA 1.739 58.181 56.400 0.070 0.000 0.803 371 E CB -0.502 29.167 29.700 -0.051 0.000 0.750 371 E HN 0.519 nan 8.360 nan 0.000 0.448 372 N N -0.068 118.816 118.700 0.306 0.000 2.289 372 N HA -0.115 4.625 4.740 0.000 0.000 0.184 372 N C 1.483 177.090 175.510 0.162 0.000 1.016 372 N CA 0.445 53.687 53.050 0.319 0.000 0.872 372 N CB -0.030 38.585 38.487 0.214 0.000 0.973 372 N HN 0.102 nan 8.380 nan 0.000 0.433 373 I N -0.167 120.470 120.570 0.111 0.000 2.286 373 I HA -0.086 4.084 4.170 0.000 0.000 0.245 373 I C 1.574 177.738 176.117 0.079 0.000 1.104 373 I CA 0.577 61.918 61.300 0.067 0.000 1.397 373 I CB -0.176 37.849 38.000 0.042 0.000 1.072 373 I HN 0.017 nan 8.210 nan 0.000 0.417 374 I N 0.431 121.063 120.570 0.104 0.000 2.091 374 I HA -0.345 3.825 4.170 0.000 0.000 0.239 374 I C 2.480 178.661 176.117 0.107 0.000 1.061 374 I CA 1.816 63.177 61.300 0.101 0.000 1.317 374 I CB -0.574 37.493 38.000 0.112 0.000 1.031 374 I HN 0.260 nan 8.210 nan 0.000 0.401 375 I N -0.396 120.269 120.570 0.159 0.000 2.208 375 I HA -0.260 3.910 4.170 0.000 0.000 0.245 375 I C 1.707 177.846 176.117 0.038 0.000 1.097 375 I CA 1.726 63.089 61.300 0.105 0.000 1.363 375 I CB -0.233 37.800 38.000 0.056 0.000 1.051 375 I HN 0.516 nan 8.210 nan 0.000 0.413 376 G N -0.757 108.071 108.800 0.046 0.000 2.183 376 G HA2 -0.233 3.727 3.960 0.000 0.000 0.168 376 G HA3 -0.233 3.727 3.960 0.000 0.000 0.168 376 G C 0.031 174.965 174.900 0.057 0.000 1.008 376 G CA 0.110 45.231 45.100 0.035 0.000 0.677 376 G HN 0.570 nan 8.290 nan 0.000 0.498 377 H N 2.489 121.512 119.070 -0.079 0.000 2.489 377 H HA 0.576 5.132 4.556 0.000 0.000 0.322 377 H C -1.943 173.354 175.328 -0.052 0.000 1.091 377 H CA -1.590 54.402 56.048 -0.093 0.000 1.291 377 H CB 1.603 31.258 29.762 -0.179 0.000 1.436 377 H HN 0.122 nan 8.280 nan 0.000 0.480 378 P HA -0.066 nan 4.420 nan 0.000 0.262 378 P C 0.152 177.289 177.300 -0.272 0.000 1.182 378 P CA -0.102 62.842 63.100 -0.260 0.000 0.761 378 P CB 0.431 31.994 31.700 -0.228 0.000 0.795 379 I N 0.606 121.097 120.570 -0.132 0.000 2.710 379 I HA 0.090 4.260 4.170 0.000 0.000 0.286 379 I C 0.452 176.518 176.117 -0.085 0.000 1.181 379 I CA -0.141 61.109 61.300 -0.084 0.000 1.430 379 I CB -0.286 37.690 38.000 -0.040 0.000 1.367 379 I HN 0.153 nan 8.210 nan 0.000 0.577 380 K N 5.628 125.992 120.400 -0.060 0.000 2.968 380 K HA 0.332 4.652 4.320 0.000 0.000 0.249 380 K C -0.688 175.897 176.600 -0.025 0.000 1.062 380 K CA 0.042 56.303 56.287 -0.042 0.000 1.215 380 K CB -0.890 31.599 32.500 -0.018 0.000 1.097 380 K HN 0.648 nan 8.250 nan 0.000 0.462 381 L N -4.512 116.695 121.223 -0.027 0.000 2.424 381 L HA 0.879 5.219 4.340 0.000 0.000 0.258 381 L C 0.546 177.403 176.870 -0.021 0.000 0.995 381 L CA -0.828 54.001 54.840 -0.019 0.000 0.821 381 L CB 1.205 43.255 42.059 -0.015 0.000 1.383 381 L HN 0.172 nan 8.230 nan 0.000 0.410 382 G N 0.561 109.352 108.800 -0.016 0.000 2.512 382 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 382 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 382 G C 0.640 175.530 174.900 -0.016 0.000 1.199 382 G CA 0.445 45.537 45.100 -0.015 0.000 0.941 382 G HN 1.249 nan 8.290 nan 0.000 0.569 383 T N 1.317 115.860 114.554 -0.018 0.000 3.118 383 T HA 0.219 4.569 4.350 0.000 0.000 0.269 383 T C 1.902 176.587 174.700 -0.025 0.000 1.166 383 T CA 2.072 64.162 62.100 -0.018 0.000 1.073 383 T CB -0.818 68.040 68.868 -0.017 0.000 0.884 383 T HN 1.631 nan 8.240 nan 0.000 0.550 384 G N 0.041 108.823 108.800 -0.030 0.000 3.192 384 G HA2 0.234 4.194 3.960 0.000 0.000 0.239 384 G HA3 0.234 4.194 3.960 0.000 0.000 0.239 384 G C 1.110 175.990 174.900 -0.033 0.000 1.084 384 G CA 0.013 45.089 45.100 -0.042 0.000 0.784 384 G HN 0.568 nan 8.290 nan 0.000 0.540 385 M N 0.316 119.903 119.600 -0.022 0.000 2.534 385 M HA 0.357 4.837 4.480 0.000 0.000 0.263 385 M C 0.557 176.850 176.300 -0.012 0.000 1.152 385 M CA 0.271 55.561 55.300 -0.015 0.000 1.145 385 M CB 0.598 33.191 32.600 -0.011 0.000 1.333 385 M HN -0.105 nan 8.290 nan 0.000 0.477 386 V N 3.823 123.730 119.914 -0.012 0.000 2.555 386 V HA 0.131 4.251 4.120 0.000 0.000 0.286 386 V C -0.683 175.406 176.094 -0.009 0.000 1.044 386 V CA -0.224 62.071 62.300 -0.009 0.000 1.026 386 V CB 0.598 32.416 31.823 -0.008 0.000 0.981 386 V HN 0.529 nan 8.190 nan 0.000 0.480 387 E N 7.465 127.662 120.200 -0.006 0.000 2.129 387 E HA 0.519 4.869 4.350 0.000 0.000 0.268 387 E C -0.956 175.642 176.600 -0.003 0.000 0.900 387 E CA -0.716 55.682 56.400 -0.004 0.000 0.755 387 E CB 1.552 31.250 29.700 -0.002 0.000 1.117 387 E HN 0.623 nan 8.360 nan 0.000 0.410 388 L N 1.786 123.007 121.223 -0.003 0.000 2.448 388 L HA 0.619 4.959 4.340 0.000 0.000 0.258 388 L C 0.428 177.297 176.870 -0.001 0.000 1.104 388 L CA -0.895 53.943 54.840 -0.003 0.000 0.800 388 L CB 1.331 43.388 42.059 -0.003 0.000 1.241 388 L HN 0.500 nan 8.230 nan 0.000 0.472 389 T N 1.668 116.222 114.554 -0.001 0.000 3.109 389 T HA 0.414 4.764 4.350 0.000 0.000 0.311 389 T C 0.124 174.824 174.700 -0.001 0.000 1.011 389 T CA -0.588 61.511 62.100 -0.001 0.000 1.026 389 T CB 0.406 69.274 68.868 -0.000 0.000 1.047 389 T HN 0.579 nan 8.240 nan 0.000 0.448 390 M N 2.761 122.361 119.600 -0.000 0.000 7.318 390 M HA -0.218 4.262 4.480 0.000 0.000 0.099 390 M C 0.602 176.902 176.300 -0.000 0.000 0.480 390 M CA 1.506 56.805 55.300 -0.000 0.000 1.311 390 M CB -1.114 31.486 32.600 -0.000 0.000 0.421 390 M HN 0.987 nan 8.290 nan 0.000 0.158 391 R N -2.127 118.373 120.500 -0.000 0.000 2.052 391 R HA 0.126 4.466 4.340 0.000 0.000 0.161 391 R C -3.172 173.128 176.300 -0.000 0.000 1.000 391 R CA -0.647 55.453 56.100 -0.000 0.000 0.688 391 R CB -2.380 27.920 30.300 -0.000 0.000 1.366 391 R HN 0.450 nan 8.270 nan 0.000 0.312 392 P HA 0.062 nan 4.420 nan 0.000 0.238 392 P C 1.071 178.371 177.300 -0.000 0.000 1.434 392 P CA -0.103 62.996 63.100 -0.000 0.000 1.292 392 P CB -0.128 31.572 31.700 -0.000 0.000 1.804 393 I N 1.360 121.930 120.570 -0.000 0.000 3.515 393 I HA -0.121 4.049 4.170 0.000 0.000 0.276 393 I C 1.100 177.217 176.117 -0.000 0.000 1.311 393 I CA 0.622 61.922 61.300 -0.000 0.000 1.319 393 I CB -0.538 37.462 38.000 -0.000 0.000 1.346 393 I HN 0.266 nan 8.210 nan 0.000 0.617 394 L N 2.595 123.818 121.223 -0.000 0.000 2.408 394 L HA 0.184 4.524 4.340 0.000 0.000 0.260 394 L C 0.190 177.060 176.870 -0.000 0.000 1.305 394 L CA -0.543 54.297 54.840 -0.000 0.000 0.850 394 L CB -0.036 42.023 42.059 -0.000 0.000 1.004 394 L HN 0.578 nan 8.230 nan 0.000 0.506 395 R N 0.000 120.500 120.500 -0.000 0.000 2.786 395 R HA 0.000 4.340 4.340 0.000 0.000 0.208 395 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 395 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535