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_C 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 0.000 177.292 177.300 -0.013 0.000 1.155 11 P CA 0.000 63.110 63.100 0.017 0.000 0.800 11 P CB 0.000 31.638 31.700 -0.103 0.000 0.726 12 Y N 0.690 120.998 120.300 0.014 0.000 2.553 12 Y HA 0.291 4.842 4.550 0.001 0.000 0.303 12 Y C 1.279 177.194 175.900 0.026 0.000 1.194 12 Y CA 0.373 58.483 58.100 0.017 0.000 1.305 12 Y CB -0.103 38.366 38.460 0.014 0.000 1.045 12 Y HN 0.049 nan 8.280 nan 0.000 0.514 13 L N -1.520 119.807 121.223 0.174 0.000 3.439 13 L HA 0.240 4.581 4.340 0.001 0.000 0.313 13 L C 1.126 178.043 176.870 0.078 0.000 1.292 13 L CA -0.040 54.874 54.840 0.124 0.000 1.020 13 L CB 0.312 42.443 42.059 0.120 0.000 1.424 13 L HN 0.057 nan 8.230 nan 0.000 0.612 14 E N 1.401 121.634 120.200 0.055 0.000 2.007 14 E HA -0.289 4.061 4.350 0.001 0.000 0.203 14 E C 1.642 178.259 176.600 0.028 0.000 1.020 14 E CA 1.925 58.341 56.400 0.027 0.000 0.845 14 E CB 0.067 29.769 29.700 0.004 0.000 0.779 14 E HN 0.475 nan 8.360 nan 0.000 0.466 15 E N 1.328 121.546 120.200 0.030 0.000 2.068 15 E HA -0.329 4.021 4.350 0.001 0.000 0.207 15 E C 1.959 178.585 176.600 0.043 0.000 1.032 15 E CA 1.939 58.359 56.400 0.034 0.000 0.839 15 E CB -0.025 29.700 29.700 0.041 0.000 0.758 15 E HN 0.093 nan 8.360 nan 0.000 0.457 16 K N 0.008 120.453 120.400 0.075 0.000 2.032 16 K HA -0.212 4.108 4.320 0.001 0.000 0.218 16 K C 2.200 178.800 176.600 -0.001 0.000 1.054 16 K CA 1.866 58.211 56.287 0.097 0.000 0.941 16 K CB -0.557 32.053 32.500 0.184 0.000 0.720 16 K HN 0.114 nan 8.250 nan 0.000 0.449 17 V N 1.597 121.510 119.914 -0.001 0.000 2.515 17 V HA -0.267 3.853 4.120 0.001 0.000 0.250 17 V C 1.723 177.794 176.094 -0.037 0.000 1.058 17 V CA 1.692 63.969 62.300 -0.038 0.000 1.064 17 V CB -0.219 31.593 31.823 -0.017 0.000 0.675 17 V HN 0.317 nan 8.190 nan 0.000 0.461 18 K N -0.395 119.997 120.400 -0.014 0.000 1.964 18 K HA -0.244 4.076 4.320 0.001 0.000 0.218 18 K C 2.183 178.772 176.600 -0.018 0.000 1.043 18 K CA 1.864 58.144 56.287 -0.012 0.000 0.966 18 K CB -0.590 31.910 32.500 0.000 0.000 0.739 18 K HN 0.422 nan 8.250 nan 0.000 0.443 19 Q N 0.572 120.368 119.800 -0.005 0.000 2.182 19 Q HA -0.285 4.055 4.340 0.001 0.000 0.213 19 Q C 1.988 177.970 176.000 -0.030 0.000 1.000 19 Q CA 2.128 57.931 55.803 0.001 0.000 0.889 19 Q CB -0.158 28.600 28.738 0.034 0.000 0.932 19 Q HN 0.448 nan 8.270 nan 0.000 0.415 20 A N 0.099 122.863 122.820 -0.093 0.000 1.855 20 A HA -0.095 4.226 4.320 0.001 0.000 0.213 20 A C 2.041 179.557 177.584 -0.113 0.000 1.195 20 A CA 1.312 53.242 52.037 -0.180 0.000 0.610 20 A CB -0.672 18.068 19.000 -0.432 0.000 0.837 20 A HN 0.534 nan 8.150 nan 0.000 0.444 21 S N 0.043 115.686 115.700 -0.095 0.000 2.653 21 S HA -0.051 4.419 4.470 0.001 0.000 0.233 21 S C 1.024 175.608 174.600 -0.026 0.000 0.970 21 S CA 0.934 59.099 58.200 -0.059 0.000 0.947 21 S CB -0.649 62.519 63.200 -0.053 0.000 0.771 21 S HN 0.526 nan 8.310 nan 0.000 0.538 22 N N 1.054 119.742 118.700 -0.020 0.000 2.388 22 N HA 0.286 5.026 4.740 0.001 0.000 0.176 22 N C 1.376 176.891 175.510 0.008 0.000 1.062 22 N CA 0.559 53.606 53.050 -0.005 0.000 0.895 22 N CB -0.085 38.400 38.487 -0.003 0.000 1.018 22 N HN 0.482 nan 8.380 nan 0.000 0.456 23 I N 0.749 121.330 120.570 0.018 0.000 2.500 23 I HA -0.122 4.048 4.170 0.001 0.000 0.252 23 I C 2.053 178.210 176.117 0.068 0.000 1.142 23 I CA 0.498 61.826 61.300 0.047 0.000 1.451 23 I CB -0.037 38.016 38.000 0.088 0.000 1.093 23 I HN 0.015 nan 8.210 nan 0.000 0.430 24 L N 1.570 122.839 121.223 0.077 0.000 1.970 24 L HA -0.144 4.197 4.340 0.001 0.000 0.212 24 L C -0.036 176.859 176.870 0.042 0.000 1.071 24 L CA 1.817 56.708 54.840 0.085 0.000 0.751 24 L CB -2.028 40.060 42.059 0.050 0.000 0.889 24 L HN 0.182 nan 8.230 nan 0.000 0.432 25 P HA -0.223 nan 4.420 nan 0.000 0.217 25 P C 1.212 178.515 177.300 0.005 0.000 1.148 25 P CA 1.576 64.681 63.100 0.010 0.000 0.828 25 P CB -0.073 31.629 31.700 0.004 0.000 0.783 26 Q N -0.352 119.450 119.800 0.003 0.000 2.167 26 Q HA -0.074 4.267 4.340 0.001 0.000 0.202 26 Q C 1.512 177.503 176.000 -0.015 0.000 0.970 26 Q CA 0.914 56.713 55.803 -0.007 0.000 0.855 26 Q CB -0.226 28.506 28.738 -0.009 0.000 0.911 26 Q HN 0.217 nan 8.270 nan 0.000 0.438 27 K N 1.002 121.394 120.400 -0.014 0.000 2.596 27 K HA 0.151 4.471 4.320 0.001 0.000 0.211 27 K C -0.168 176.430 176.600 -0.004 0.000 1.046 27 K CA -0.308 55.963 56.287 -0.027 0.000 1.202 27 K CB -0.319 32.152 32.500 -0.048 0.000 0.925 27 K HN 0.250 nan 8.250 nan 0.000 0.486 28 I N 1.287 121.856 120.570 -0.001 0.000 2.831 28 I HA -0.294 3.876 4.170 0.001 0.000 0.126 28 I C 0.231 176.353 176.117 0.009 0.000 0.894 28 I CA 0.285 61.587 61.300 0.002 0.000 2.782 28 I CB -0.966 37.032 38.000 -0.003 0.000 0.649 28 I HN -0.146 nan 8.210 nan 0.000 0.351 29 V N 2.487 122.411 119.914 0.016 0.000 3.159 29 V HA 0.058 4.178 4.120 0.001 0.000 0.333 29 V C 0.857 176.958 176.094 0.013 0.000 1.424 29 V CA -0.180 62.133 62.300 0.022 0.000 1.125 29 V CB -0.395 31.454 31.823 0.044 0.000 1.075 29 V HN 0.746 nan 8.190 nan 0.000 0.482 30 D N 1.227 121.632 120.400 0.008 0.000 2.631 30 D HA -0.195 4.446 4.640 0.001 0.000 0.225 30 D C 0.859 177.159 176.300 0.000 0.000 1.189 30 D CA 1.385 55.387 54.000 0.003 0.000 0.871 30 D CB 0.918 41.718 40.800 0.001 0.000 1.224 30 D HN 0.305 nan 8.370 nan 0.000 0.510 31 D N 0.287 120.686 120.400 -0.002 0.000 4.059 31 D HA -0.305 4.335 4.640 0.001 0.000 0.203 31 D C 1.666 177.963 176.300 -0.006 0.000 1.123 31 D CA 2.112 56.110 54.000 -0.004 0.000 2.357 31 D CB -1.305 39.492 40.800 -0.004 0.000 1.180 31 D HN 0.489 nan 8.370 nan 0.000 0.422 32 L N 1.349 122.569 121.223 -0.005 0.000 2.263 32 L HA -0.152 4.188 4.340 0.001 0.000 0.216 32 L C 2.795 179.659 176.870 -0.010 0.000 1.111 32 L CA 1.847 56.683 54.840 -0.007 0.000 0.773 32 L CB -0.652 41.404 42.059 -0.004 0.000 0.906 32 L HN 0.343 nan 8.230 nan 0.000 0.439 33 K N 0.787 121.183 120.400 -0.008 0.000 1.985 33 K HA -0.191 4.130 4.320 0.001 0.000 0.210 33 K C 1.880 178.470 176.600 -0.017 0.000 1.047 33 K CA 1.791 58.070 56.287 -0.013 0.000 0.932 33 K CB -0.066 32.430 32.500 -0.007 0.000 0.716 33 K HN 0.300 nan 8.250 nan 0.000 0.439 34 N N 1.529 120.222 118.700 -0.013 0.000 2.043 34 N HA -0.192 4.548 4.740 0.001 0.000 0.193 34 N C 2.068 177.570 175.510 -0.014 0.000 1.037 34 N CA 1.563 54.606 53.050 -0.013 0.000 0.851 34 N CB -0.625 37.857 38.487 -0.009 0.000 1.027 34 N HN 0.252 nan 8.380 nan 0.000 0.422 35 L N 0.772 121.988 121.223 -0.012 0.000 2.187 35 L HA -0.067 4.274 4.340 0.001 0.000 0.213 35 L C 2.219 179.080 176.870 -0.016 0.000 1.100 35 L CA 0.719 55.552 54.840 -0.012 0.000 0.765 35 L CB -0.312 41.740 42.059 -0.011 0.000 0.904 35 L HN 0.151 nan 8.230 nan 0.000 0.437 36 I N -0.717 119.841 120.570 -0.020 0.000 2.500 36 I HA -0.241 3.930 4.170 0.001 0.000 0.252 36 I C 2.419 178.519 176.117 -0.028 0.000 1.142 36 I CA 0.888 62.172 61.300 -0.027 0.000 1.451 36 I CB 0.064 38.041 38.000 -0.037 0.000 1.093 36 I HN 0.284 nan 8.210 nan 0.000 0.430 37 L N 1.034 122.241 121.223 -0.026 0.000 1.961 37 L HA -0.242 4.099 4.340 0.001 0.000 0.210 37 L C 1.567 178.427 176.870 -0.017 0.000 1.072 37 L CA 1.863 56.689 54.840 -0.024 0.000 0.749 37 L CB -0.521 41.525 42.059 -0.021 0.000 0.889 37 L HN 0.322 nan 8.230 nan 0.000 0.432 38 N N -0.114 118.578 118.700 -0.013 0.000 2.735 38 N HA -0.167 4.573 4.740 0.001 0.000 0.200 38 N C 0.679 176.184 175.510 -0.009 0.000 1.383 38 N CA 0.331 53.376 53.050 -0.009 0.000 0.939 38 N CB 0.103 38.585 38.487 -0.008 0.000 1.074 38 N HN 0.475 nan 8.380 nan 0.000 0.449 39 K N -0.156 120.238 120.400 -0.011 0.000 2.511 39 K HA 0.111 4.431 4.320 0.001 0.000 0.209 39 K C 0.819 177.414 176.600 -0.009 0.000 1.301 39 K CA 0.075 56.356 56.287 -0.010 0.000 0.967 39 K CB 0.581 33.074 32.500 -0.012 0.000 1.109 39 K HN 0.130 nan 8.250 nan 0.000 0.561 40 E N 0.752 120.945 120.200 -0.011 0.000 2.442 40 E HA 0.069 4.420 4.350 0.001 0.000 0.195 40 E C 1.270 177.869 176.600 -0.002 0.000 1.030 40 E CA 0.358 56.753 56.400 -0.009 0.000 0.869 40 E CB 0.465 30.156 29.700 -0.015 0.000 0.857 40 E HN 0.130 nan 8.360 nan 0.000 0.505 41 I N 0.316 120.885 120.570 -0.002 0.000 3.313 41 I HA -0.085 4.085 4.170 0.001 0.000 0.233 41 I C 2.114 178.233 176.117 0.003 0.000 1.050 41 I CA 0.358 61.659 61.300 0.003 0.000 1.499 41 I CB -0.944 37.057 38.000 0.001 0.000 1.373 41 I HN -0.005 nan 8.210 nan 0.000 0.458 42 I N 1.312 121.882 120.570 0.001 0.000 2.224 42 I HA -0.269 3.902 4.170 0.001 0.000 0.223 42 I C 1.258 177.376 176.117 0.001 0.000 0.979 42 I CA 1.125 62.426 61.300 0.001 0.000 1.295 42 I CB -1.345 36.655 38.000 -0.001 0.000 1.002 42 I HN -0.028 nan 8.210 nan 0.000 0.381 43 V N -0.042 119.872 119.914 -0.001 0.000 3.388 43 V HA -0.114 4.006 4.120 0.001 0.000 0.301 43 V C 0.747 176.841 176.094 0.001 0.000 1.160 43 V CA -0.351 61.949 62.300 -0.001 0.000 1.277 43 V CB -0.936 30.885 31.823 -0.002 0.000 1.018 43 V HN 0.455 nan 8.190 nan 0.000 0.504 44 T N 3.652 118.207 114.554 0.001 0.000 2.571 44 T HA -0.057 4.293 4.350 0.001 0.000 0.239 44 T C 0.796 175.498 174.700 0.002 0.000 1.092 44 T CA 0.340 62.441 62.100 0.002 0.000 1.546 44 T CB -0.920 67.948 68.868 0.000 0.000 1.090 44 T HN 0.532 nan 8.240 nan 0.000 0.510 45 R N 3.838 124.341 120.500 0.005 0.000 2.723 45 R HA -0.040 4.300 4.340 0.001 0.000 0.358 45 R C -0.225 176.078 176.300 0.005 0.000 0.966 45 R CA 0.494 56.599 56.100 0.007 0.000 1.022 45 R CB -0.241 30.068 30.300 0.014 0.000 0.945 45 R HN 0.600 nan 8.270 nan 0.000 0.420 46 D N 2.876 123.278 120.400 0.003 0.000 2.861 46 D HA 0.082 4.722 4.640 0.001 0.000 0.357 46 D C -0.651 175.651 176.300 0.002 0.000 1.250 46 D CA -0.277 53.723 54.000 -0.001 0.000 0.802 46 D CB 1.060 41.858 40.800 -0.003 0.000 1.141 46 D HN 0.232 nan 8.370 nan 0.000 0.489 47 E N 1.651 121.857 120.200 0.009 0.000 2.101 47 E HA 0.221 4.572 4.350 0.001 0.000 0.260 47 E C 1.249 177.865 176.600 0.027 0.000 0.897 47 E CA -0.583 55.827 56.400 0.017 0.000 0.744 47 E CB 1.615 31.326 29.700 0.019 0.000 1.140 47 E HN 0.153 nan 8.360 nan 0.000 0.419 48 I N 0.981 121.564 120.570 0.022 0.000 5.379 48 I HA -0.086 4.084 4.170 0.001 0.000 0.163 48 I C 1.535 177.685 176.117 0.055 0.000 0.944 48 I CA 0.246 61.559 61.300 0.022 0.000 1.448 48 I CB -0.414 37.587 38.000 0.003 0.000 1.292 48 I HN 0.353 nan 8.210 nan 0.000 0.446 49 D N 0.724 121.148 120.400 0.041 0.000 2.224 49 D HA -0.107 4.534 4.640 0.001 0.000 0.205 49 D C 1.982 178.361 176.300 0.132 0.000 0.965 49 D CA 0.592 54.631 54.000 0.064 0.000 0.852 49 D CB 0.062 40.855 40.800 -0.011 0.000 0.947 49 D HN 0.332 nan 8.370 nan 0.000 0.494 50 K N 0.691 121.133 120.400 0.071 0.000 2.159 50 K HA -0.243 4.078 4.320 0.001 0.000 0.217 50 K C 2.180 178.817 176.600 0.061 0.000 1.048 50 K CA 1.295 57.614 56.287 0.052 0.000 0.941 50 K CB -0.405 32.111 32.500 0.027 0.000 0.738 50 K HN 0.286 nan 8.250 nan 0.000 0.469 51 I N -0.221 120.399 120.570 0.082 0.000 2.151 51 I HA -0.290 3.881 4.170 0.001 0.000 0.243 51 I C 2.215 178.328 176.117 -0.006 0.000 1.080 51 I CA 1.530 62.844 61.300 0.024 0.000 1.339 51 I CB -0.467 37.545 38.000 0.019 0.000 1.039 51 I HN 0.041 nan 8.210 nan 0.000 0.409 52 F N 1.407 121.325 119.950 -0.053 0.000 2.171 52 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 52 F C 2.123 177.865 175.800 -0.098 0.000 1.090 52 F CA 1.784 59.741 58.000 -0.071 0.000 1.293 52 F CB -0.599 38.380 39.000 -0.036 0.000 1.013 52 F HN 0.086 nan 8.300 nan 0.000 0.486 53 D N 0.014 120.484 120.400 0.117 0.000 2.117 53 D HA -0.179 4.461 4.640 0.001 0.000 0.197 53 D C 2.251 178.532 176.300 -0.032 0.000 0.987 53 D CA 0.964 54.984 54.000 0.035 0.000 0.829 53 D CB -0.337 40.482 40.800 0.031 0.000 0.961 53 D HN 0.239 nan 8.370 nan 0.000 0.460 54 L N -0.223 120.973 121.223 -0.045 0.000 2.217 54 L HA 0.011 4.351 4.340 0.001 0.000 0.211 54 L C 1.944 178.720 176.870 -0.156 0.000 1.107 54 L CA 0.777 55.571 54.840 -0.076 0.000 0.783 54 L CB -0.060 41.964 42.059 -0.058 0.000 0.919 54 L HN 0.022 nan 8.230 nan 0.000 0.442 55 A N 0.480 123.173 122.820 -0.210 0.000 1.840 55 A HA -0.125 4.196 4.320 0.001 0.000 0.214 55 A C 1.962 179.133 177.584 -0.689 0.000 1.198 55 A CA 1.251 53.042 52.037 -0.409 0.000 0.608 55 A CB -0.601 18.141 19.000 -0.431 0.000 0.839 55 A HN 0.354 nan 8.150 nan 0.000 0.443 56 I N -0.221 120.081 120.570 -0.446 0.000 2.657 56 I HA -0.171 3.999 4.170 0.001 0.000 0.261 56 I C 2.083 178.050 176.117 -0.250 0.000 1.212 56 I CA 1.674 62.758 61.300 -0.361 0.000 1.453 56 I CB -0.933 37.063 38.000 -0.006 0.000 1.092 56 I HN 0.277 nan 8.210 nan 0.000 0.452 57 K N 0.943 121.212 120.400 -0.218 0.000 2.323 57 K HA 0.005 4.325 4.320 0.001 0.000 0.197 57 K C 1.774 178.303 176.600 -0.119 0.000 1.043 57 K CA 0.396 56.621 56.287 -0.103 0.000 0.997 57 K CB 0.122 32.582 32.500 -0.068 0.000 0.807 57 K HN 0.237 nan 8.250 nan 0.000 0.497 58 E N -0.864 119.184 120.200 -0.254 0.000 2.333 58 E HA -0.183 4.168 4.350 0.001 0.000 0.198 58 E C 0.884 177.480 176.600 -0.007 0.000 1.007 58 E CA 1.025 57.318 56.400 -0.179 0.000 0.845 58 E CB 0.020 29.556 29.700 -0.273 0.000 0.766 58 E HN 0.474 nan 8.360 nan 0.000 0.507 59 Y N 0.362 120.657 120.300 -0.009 0.000 2.254 59 Y HA -0.161 4.389 4.550 0.000 0.000 0.274 59 Y C 2.997 178.895 175.900 -0.002 0.000 1.093 59 Y CA 0.105 58.202 58.100 -0.005 0.000 1.105 59 Y CB -0.635 37.826 38.460 0.000 0.000 1.041 59 Y HN 0.049 nan 8.280 nan 0.000 0.489 60 S N 1.160 116.979 115.700 0.198 0.000 2.433 60 S HA -0.418 4.053 4.470 0.001 0.000 0.270 60 S C 1.515 176.155 174.600 0.066 0.000 1.068 60 S CA 2.185 60.446 58.200 0.103 0.000 1.375 60 S CB -1.241 62.002 63.200 0.072 0.000 1.255 60 S HN 0.536 nan 8.310 nan 0.000 0.442 61 E N 1.442 121.669 120.200 0.045 0.000 2.394 61 E HA -0.083 4.267 4.350 0.001 0.000 0.202 61 E C 1.757 178.373 176.600 0.027 0.000 1.029 61 E CA 0.691 57.108 56.400 0.028 0.000 0.855 61 E CB -0.752 28.957 29.700 0.016 0.000 0.770 61 E HN 0.796 nan 8.360 nan 0.000 0.527 62 G N 0.494 109.318 108.800 0.040 0.000 3.141 62 G HA2 0.053 4.013 3.960 0.001 0.000 0.218 62 G HA3 0.053 4.013 3.960 0.001 0.000 0.218 62 G C 0.348 175.266 174.900 0.029 0.000 1.170 62 G CA -0.412 44.708 45.100 0.033 0.000 0.769 62 G HN 0.128 nan 8.290 nan 0.000 0.546 63 L N 1.176 122.417 121.223 0.031 0.000 2.353 63 L HA 0.665 5.005 4.340 0.001 0.000 0.269 63 L C -1.262 175.618 176.870 0.016 0.000 1.085 63 L CA -0.599 54.255 54.840 0.023 0.000 0.938 63 L CB 0.281 42.357 42.059 0.028 0.000 1.312 63 L HN -0.147 nan 8.230 nan 0.000 0.429 64 I N 3.618 124.195 120.570 0.011 0.000 2.865 64 I HA 0.934 5.104 4.170 0.001 0.000 0.302 64 I C -0.224 175.896 176.117 0.006 0.000 1.140 64 I CA -0.248 61.057 61.300 0.008 0.000 1.021 64 I CB 2.176 40.180 38.000 0.006 0.000 1.233 64 I HN 0.578 nan 8.210 nan 0.000 0.427 65 A N 3.275 126.099 122.820 0.006 0.000 2.410 65 A HA 0.905 5.226 4.320 0.001 0.000 0.300 65 A C -2.852 174.736 177.584 0.007 0.000 1.077 65 A CA -0.628 51.412 52.037 0.005 0.000 0.610 65 A CB -0.141 18.861 19.000 0.003 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 0.074 177.377 177.300 0.004 0.000 1.140 66 P CA 0.417 63.521 63.100 0.007 0.000 0.792 66 P CB 1.271 32.977 31.700 0.010 0.000 1.412 67 G N -1.047 107.755 108.800 0.003 0.000 4.207 67 G HA2 0.108 4.069 3.960 0.001 0.000 0.222 67 G HA3 0.108 4.069 3.960 0.001 0.000 0.222 67 G C -0.261 174.639 174.900 -0.001 0.000 0.850 67 G CA -0.037 45.064 45.100 0.001 0.000 1.149 67 G HN 0.717 nan 8.290 nan 0.000 0.751 68 E N -0.758 119.442 120.200 0.001 0.000 2.449 68 E HA 0.772 5.122 4.350 0.001 0.000 0.254 68 E C 0.143 176.742 176.600 -0.001 0.000 0.907 68 E CA -0.717 55.683 56.400 -0.001 0.000 0.840 68 E CB 1.340 31.041 29.700 0.001 0.000 1.459 68 E HN 0.560 nan 8.360 nan 0.000 0.407 69 A N 2.029 124.846 122.820 -0.005 0.000 3.015 69 A HA 0.181 4.501 4.320 0.001 0.000 0.293 69 A C 1.131 178.711 177.584 -0.008 0.000 1.572 69 A CA -0.551 51.480 52.037 -0.009 0.000 1.274 69 A CB -0.853 18.138 19.000 -0.015 0.000 1.156 69 A HN 0.598 nan 8.150 nan 0.000 0.562 70 I N -0.055 120.517 120.570 0.003 0.000 2.756 70 I HA -0.067 4.103 4.170 0.001 0.000 0.262 70 I C 1.506 177.622 176.117 -0.001 0.000 1.225 70 I CA 1.865 63.173 61.300 0.014 0.000 1.472 70 I CB -1.642 36.380 38.000 0.037 0.000 1.094 70 I HN 0.349 nan 8.210 nan 0.000 0.454 71 G N 2.060 110.854 108.800 -0.010 0.000 2.442 71 G HA2 -0.174 3.786 3.960 0.001 0.000 0.219 71 G HA3 -0.174 3.786 3.960 0.001 0.000 0.219 71 G C 1.601 176.479 174.900 -0.038 0.000 1.141 71 G CA 1.027 46.114 45.100 -0.021 0.000 0.763 71 G HN 0.402 nan 8.290 nan 0.000 0.554 72 I N 1.155 121.700 120.570 -0.041 0.000 2.385 72 I HA -0.034 4.136 4.170 0.001 0.000 0.244 72 I C 3.110 179.181 176.117 -0.077 0.000 1.089 72 I CA 1.014 62.282 61.300 -0.053 0.000 1.410 72 I CB -1.167 36.808 38.000 -0.042 0.000 1.117 72 I HN 0.185 nan 8.210 nan 0.000 0.429 73 V N 0.246 120.114 119.914 -0.077 0.000 2.688 73 V HA -0.148 3.972 4.120 0.001 0.000 0.256 73 V C 2.436 178.363 176.094 -0.277 0.000 1.084 73 V CA 1.674 63.898 62.300 -0.127 0.000 1.103 73 V CB -1.449 30.331 31.823 -0.070 0.000 0.688 73 V HN 0.286 nan 8.190 nan 0.000 0.480 74 A N 0.703 123.402 122.820 -0.200 0.000 1.871 74 A HA 0.481 4.802 4.320 0.001 0.000 0.211 74 A C 2.354 179.832 177.584 -0.175 0.000 1.207 74 A CA 1.180 53.072 52.037 -0.241 0.000 0.620 74 A CB -1.015 17.990 19.000 0.008 0.000 0.860 74 A HN 0.985 nan 8.150 nan 0.000 0.450 75 A N -1.165 121.597 122.820 -0.097 0.000 2.248 75 A HA -0.014 4.307 4.320 0.001 0.000 0.210 75 A C 1.869 179.405 177.584 -0.080 0.000 1.174 75 A CA 1.429 53.424 52.037 -0.071 0.000 0.750 75 A CB -0.335 18.630 19.000 -0.058 0.000 0.780 75 A HN 0.659 nan 8.150 nan 0.000 0.478 76 Q N -1.833 117.897 119.800 -0.117 0.000 2.511 76 Q HA 0.061 4.401 4.340 0.001 0.000 0.236 76 Q C 1.741 177.668 176.000 -0.121 0.000 0.893 76 Q CA 0.634 56.377 55.803 -0.100 0.000 0.947 76 Q CB 0.439 29.121 28.738 -0.094 0.000 1.110 76 Q HN 0.540 nan 8.270 nan 0.000 0.591 77 S N 0.044 115.612 115.700 -0.221 0.000 2.507 77 S HA -0.062 4.408 4.470 0.001 0.000 0.235 77 S C 1.434 175.968 174.600 -0.110 0.000 0.988 77 S CA 0.617 58.682 58.200 -0.225 0.000 0.944 77 S CB 0.357 63.231 63.200 -0.544 0.000 0.762 77 S HN 0.251 nan 8.310 nan 0.000 0.526 78 V N 0.778 120.638 119.914 -0.091 0.000 3.644 78 V HA 0.257 4.377 4.120 0.001 0.000 0.267 78 V C 1.814 177.896 176.094 -0.019 0.000 1.277 78 V CA 1.114 63.401 62.300 -0.021 0.000 1.096 78 V CB 0.006 31.826 31.823 -0.004 0.000 0.828 78 V HN 0.471 nan 8.190 nan 0.000 0.446 79 G N -0.969 107.810 108.800 -0.034 0.000 2.426 79 G HA2 -0.122 3.839 3.960 0.001 0.000 0.214 79 G HA3 -0.122 3.839 3.960 0.001 0.000 0.214 79 G C 1.390 176.281 174.900 -0.016 0.000 1.156 79 G CA 0.630 45.718 45.100 -0.021 0.000 0.802 79 G HN 0.411 nan 8.290 nan 0.000 0.534 80 E N 1.376 121.562 120.200 -0.023 0.000 2.049 80 E HA -0.129 4.221 4.350 0.001 0.000 0.198 80 E C -0.059 176.538 176.600 -0.005 0.000 1.007 80 E CA 1.522 57.913 56.400 -0.015 0.000 0.809 80 E CB -0.932 28.757 29.700 -0.018 0.000 0.749 80 E HN 0.285 nan 8.360 nan 0.000 0.450 81 P HA -0.002 nan 4.420 nan 0.000 0.226 81 P C 1.159 178.462 177.300 0.004 0.000 1.153 81 P CA 1.319 64.422 63.100 0.005 0.000 0.777 81 P CB -0.272 31.435 31.700 0.012 0.000 0.794 82 G N 0.518 109.319 108.800 0.002 0.000 2.545 82 G HA2 -0.307 3.653 3.960 0.001 0.000 0.217 82 G HA3 -0.307 3.653 3.960 0.001 0.000 0.217 82 G C 1.547 176.449 174.900 0.003 0.000 1.218 82 G CA 1.854 46.956 45.100 0.003 0.000 0.787 82 G HN 0.366 nan 8.290 nan 0.000 0.571 83 T N -1.221 113.335 114.554 0.002 0.000 3.219 83 T HA 0.048 4.398 4.350 0.001 0.000 0.264 83 T C 1.889 176.591 174.700 0.002 0.000 1.178 83 T CA 1.454 63.555 62.100 0.002 0.000 1.057 83 T CB -0.116 68.752 68.868 0.001 0.000 0.919 83 T HN 0.413 nan 8.240 nan 0.000 0.545 84 Q N -0.194 119.608 119.800 0.003 0.000 2.396 84 Q HA 0.280 4.621 4.340 0.001 0.000 0.220 84 Q C 0.166 176.169 176.000 0.004 0.000 0.900 84 Q CA 0.337 56.142 55.803 0.004 0.000 0.925 84 Q CB 0.338 29.079 28.738 0.004 0.000 1.065 84 Q HN 0.656 nan 8.270 nan 0.000 0.535 85 M N 0.486 120.088 119.600 0.004 0.000 2.209 85 M HA 0.301 4.781 4.480 0.001 0.000 0.355 85 M C -0.145 176.157 176.300 0.003 0.000 1.171 85 M CA -0.043 55.259 55.300 0.004 0.000 1.069 85 M CB 1.590 34.193 32.600 0.005 0.000 1.622 85 M HN -0.281 nan 8.290 nan 0.000 0.459 103 G N 1.366 110.167 108.800 0.001 0.000 2.647 103 G HA2 0.364 4.324 3.960 0.001 0.000 0.234 103 G HA3 0.364 4.324 3.960 0.001 0.000 0.234 103 G C 0.352 175.254 174.900 0.003 0.000 1.252 103 G CA 0.731 45.832 45.100 0.002 0.000 0.846 103 G HN 1.312 nan 8.290 nan 0.000 0.589 104 L N -0.268 120.958 121.223 0.004 0.000 1.981 104 L HA -0.156 4.185 4.340 0.001 0.000 0.499 104 L C -1.251 175.622 176.870 0.005 0.000 0.742 104 L CA 0.992 55.835 54.840 0.005 0.000 3.289 104 L CB -1.097 40.964 42.059 0.004 0.000 0.640 104 L HN 0.573 nan 8.230 nan 0.000 0.789 105 P HA 0.007 nan 4.420 nan 0.000 0.236 105 P C 0.934 178.237 177.300 0.005 0.000 1.177 105 P CA 1.073 64.176 63.100 0.005 0.000 0.773 105 P CB 0.015 31.717 31.700 0.004 0.000 0.878 106 R N 0.279 120.781 120.500 0.004 0.000 2.057 106 R HA 0.105 4.445 4.340 0.001 0.000 0.224 106 R C 2.132 178.435 176.300 0.005 0.000 1.136 106 R CA 0.992 57.094 56.100 0.004 0.000 0.968 106 R CB -1.584 28.717 30.300 0.002 0.000 0.863 106 R HN 0.018 nan 8.270 nan 0.000 0.433 107 L N 0.566 121.793 121.223 0.006 0.000 2.064 107 L HA -0.266 4.074 4.340 0.001 0.000 0.216 107 L C 1.723 178.599 176.870 0.009 0.000 1.077 107 L CA 1.458 56.302 54.840 0.007 0.000 0.766 107 L CB -0.338 41.725 42.059 0.008 0.000 0.890 107 L HN 0.283 nan 8.230 nan 0.000 0.435 108 I N -0.422 120.154 120.570 0.009 0.000 2.090 108 I HA -0.286 3.884 4.170 0.001 0.000 0.236 108 I C 2.353 178.478 176.117 0.013 0.000 1.064 108 I CA 1.436 62.744 61.300 0.012 0.000 1.324 108 I CB -1.676 36.331 38.000 0.012 0.000 1.044 108 I HN 0.335 nan 8.210 nan 0.000 0.399 109 E N 0.384 120.590 120.200 0.010 0.000 2.197 109 E HA -0.277 4.074 4.350 0.001 0.000 0.205 109 E C 2.047 178.653 176.600 0.010 0.000 1.029 109 E CA 1.637 58.043 56.400 0.010 0.000 0.828 109 E CB -0.264 29.440 29.700 0.006 0.000 0.737 109 E HN 0.351 nan 8.360 nan 0.000 0.464 110 I N -0.364 120.210 120.570 0.008 0.000 3.419 110 I HA -0.105 4.065 4.170 0.001 0.000 0.286 110 I C 1.655 177.778 176.117 0.009 0.000 1.268 110 I CA 0.504 61.808 61.300 0.007 0.000 1.414 110 I CB 0.610 38.612 38.000 0.003 0.000 1.074 110 I HN -0.128 nan 8.210 nan 0.000 0.457 111 V N -0.112 119.810 119.914 0.012 0.000 2.825 111 V HA -0.052 4.069 4.120 0.001 0.000 0.246 111 V C 1.770 177.875 176.094 0.019 0.000 1.068 111 V CA 1.376 63.685 62.300 0.014 0.000 1.088 111 V CB -0.400 31.431 31.823 0.014 0.000 0.733 111 V HN 0.309 nan 8.190 nan 0.000 0.468 112 D N -0.656 119.757 120.400 0.023 0.000 2.259 112 D HA 0.376 5.016 4.640 0.001 0.000 0.216 112 D C 1.349 177.667 176.300 0.029 0.000 0.961 112 D CA 1.311 55.330 54.000 0.031 0.000 0.878 112 D CB 0.926 41.746 40.800 0.033 0.000 1.009 112 D HN 0.355 nan 8.370 nan 0.000 0.490 113 A N 0.946 123.779 122.820 0.021 0.000 5.056 113 A HA -0.214 4.106 4.320 0.001 0.000 0.250 113 A C -0.062 177.533 177.584 0.017 0.000 2.337 113 A CA 0.861 52.908 52.037 0.017 0.000 0.713 113 A CB -1.316 17.695 19.000 0.018 0.000 0.980 113 A HN 0.295 nan 8.150 nan 0.000 0.316 114 K N -1.826 118.585 120.400 0.019 0.000 5.986 114 K HA -0.113 4.207 4.320 0.001 0.000 0.697 114 K C -0.569 176.037 176.600 0.009 0.000 2.469 114 K CA 1.052 57.349 56.287 0.017 0.000 1.880 114 K CB -0.172 32.340 32.500 0.020 0.000 2.721 114 K HN 1.522 nan 8.250 nan 0.000 0.159 115 K N 3.563 123.967 120.400 0.008 0.000 2.620 115 K HA 0.160 4.480 4.320 0.001 0.000 0.234 115 K C -1.089 175.510 176.600 -0.001 0.000 1.194 115 K CA 0.685 56.973 56.287 0.002 0.000 1.186 115 K CB -0.435 32.066 32.500 0.003 0.000 1.270 115 K HN 0.511 nan 8.250 nan 0.000 0.235 116 V N -0.178 119.735 119.914 -0.001 0.000 3.099 116 V HA 0.309 4.429 4.120 0.001 0.000 0.249 116 V C -3.107 172.986 176.094 -0.002 0.000 1.451 116 V CA -1.468 60.830 62.300 -0.004 0.000 0.923 116 V CB 1.089 32.911 31.823 -0.002 0.000 1.099 116 V HN 0.293 nan 8.190 nan 0.000 0.486 117 P HA 0.574 nan 4.420 nan 0.000 0.307 117 P C -0.153 177.144 177.300 -0.004 0.000 1.450 117 P CA -0.203 62.895 63.100 -0.003 0.000 1.026 117 P CB 2.104 33.801 31.700 -0.005 0.000 1.040 118 S N 1.738 117.437 115.700 -0.002 0.000 2.563 118 S HA 0.158 4.628 4.470 0.001 0.000 0.294 118 S C 0.327 174.925 174.600 -0.004 0.000 1.279 118 S CA 0.939 59.138 58.200 -0.003 0.000 1.069 118 S CB -0.832 62.367 63.200 -0.001 0.000 0.828 118 S HN 0.674 nan 8.310 nan 0.000 0.497 119 T N 2.454 117.005 114.554 -0.004 0.000 4.378 119 T HA -0.075 4.275 4.350 0.001 0.000 0.339 119 T C -2.803 171.893 174.700 -0.007 0.000 0.756 119 T CA -0.428 61.669 62.100 -0.004 0.000 1.987 119 T CB -1.809 67.057 68.868 -0.004 0.000 1.887 119 T HN 0.429 nan 8.240 nan 0.000 0.945 120 P HA 0.325 nan 4.420 nan 0.000 0.266 120 P C 0.148 177.442 177.300 -0.010 0.000 1.419 120 P CA 0.126 63.219 63.100 -0.011 0.000 1.112 120 P CB -0.037 31.654 31.700 -0.015 0.000 1.438 121 M N 3.847 123.441 119.600 -0.010 0.000 2.974 121 M HA 0.229 4.710 4.480 0.001 0.000 0.301 121 M C 0.207 176.499 176.300 -0.012 0.000 1.409 121 M CA 0.375 55.668 55.300 -0.011 0.000 1.515 121 M CB -0.247 32.346 32.600 -0.011 0.000 1.163 121 M HN 0.187 nan 8.290 nan 0.000 0.520 122 M N 1.873 121.467 119.600 -0.010 0.000 2.235 122 M HA 0.341 4.821 4.480 0.001 0.000 0.351 122 M C 0.019 176.312 176.300 -0.011 0.000 1.178 122 M CA -0.162 55.134 55.300 -0.007 0.000 1.143 122 M CB 1.134 33.734 32.600 0.002 0.000 1.530 122 M HN 0.490 nan 8.290 nan 0.000 0.461 123 T N 1.578 116.125 114.554 -0.010 0.000 2.847 123 T HA 0.739 5.089 4.350 0.001 0.000 0.291 123 T C -0.524 174.167 174.700 -0.016 0.000 0.998 123 T CA -0.693 61.377 62.100 -0.050 0.000 0.967 123 T CB 0.734 69.554 68.868 -0.079 0.000 0.954 123 T HN 0.522 nan 8.240 nan 0.000 0.441 124 I N 3.008 123.554 120.570 -0.040 0.000 2.436 124 I HA 0.380 4.550 4.170 0.001 0.000 0.289 124 I C -0.847 175.267 176.117 -0.004 0.000 1.010 124 I CA -1.298 60.037 61.300 0.059 0.000 1.098 124 I CB 1.691 39.740 38.000 0.083 0.000 1.266 124 I HN 0.595 nan 8.210 nan 0.000 0.434 125 Y N 5.389 125.721 120.300 0.054 0.000 2.309 125 Y HA 0.298 4.849 4.550 0.001 0.000 0.327 125 Y C 0.827 176.765 175.900 0.063 0.000 1.172 125 Y CA -0.320 57.815 58.100 0.057 0.000 1.280 125 Y CB 0.478 38.968 38.460 0.051 0.000 1.234 125 Y HN 0.338 nan 8.280 nan 0.000 0.512 126 L N 1.470 122.802 121.223 0.182 0.000 2.347 126 L HA -0.152 4.189 4.340 0.001 0.000 0.249 126 L C 1.831 178.779 176.870 0.130 0.000 1.260 126 L CA 0.658 55.581 54.840 0.137 0.000 0.815 126 L CB -0.137 42.003 42.059 0.135 0.000 1.096 126 L HN 0.909 nan 8.230 nan 0.000 0.604 127 T N -2.379 112.239 114.554 0.108 0.000 2.505 127 T HA -0.272 4.079 4.350 0.001 0.000 0.259 127 T C 0.789 175.542 174.700 0.089 0.000 1.158 127 T CA 1.825 63.981 62.100 0.094 0.000 1.190 127 T CB -0.053 68.877 68.868 0.104 0.000 0.864 127 T HN 0.945 nan 8.240 nan 0.000 0.413 128 D N -0.961 119.496 120.400 0.095 0.000 2.142 128 D HA -0.046 4.594 4.640 0.001 0.000 0.039 128 D C 1.351 177.695 176.300 0.074 0.000 1.456 128 D CA 0.344 54.388 54.000 0.072 0.000 0.707 128 D CB -0.806 40.016 40.800 0.037 0.000 3.179 128 D HN 0.340 nan 8.370 nan 0.000 0.195 129 E N 0.101 120.320 120.200 0.031 0.000 1.997 129 E HA -0.143 4.208 4.350 0.001 0.000 0.201 129 E C 0.456 177.125 176.600 0.114 0.000 1.011 129 E CA 0.551 56.956 56.400 0.009 0.000 0.847 129 E CB -0.474 29.151 29.700 -0.126 0.000 0.787 129 E HN 0.420 nan 8.360 nan 0.000 0.472 130 Y N 1.164 121.482 120.300 0.029 0.000 2.735 130 Y HA -0.097 4.453 4.550 0.001 0.000 0.367 130 Y C 1.403 177.324 175.900 0.034 0.000 1.333 130 Y CA -0.055 58.058 58.100 0.021 0.000 1.861 130 Y CB 0.177 38.637 38.460 0.001 0.000 1.457 130 Y HN 0.165 nan 8.280 nan 0.000 0.457 131 K N 1.684 122.225 120.400 0.235 0.000 2.450 131 K HA 0.035 4.355 4.320 0.001 0.000 0.206 131 K C 1.717 178.486 176.600 0.282 0.000 1.148 131 K CA -0.079 56.331 56.287 0.207 0.000 1.014 131 K CB 0.465 33.086 32.500 0.202 0.000 0.966 131 K HN 0.399 nan 8.250 nan 0.000 0.566 132 R N 0.075 120.718 120.500 0.238 0.000 2.362 132 R HA 0.113 4.454 4.340 0.001 0.000 0.227 132 R C -0.878 175.355 176.300 -0.111 0.000 0.905 132 R CA 0.070 56.358 56.100 0.314 0.000 1.067 132 R CB -0.604 29.855 30.300 0.265 0.000 1.078 132 R HN -0.074 nan 8.270 nan 0.000 0.516 133 D N 1.965 122.230 120.400 -0.224 0.000 2.393 133 D HA 0.191 4.832 4.640 0.001 0.000 0.232 133 D C 0.572 176.571 176.300 -0.502 0.000 1.192 133 D CA -0.106 53.654 54.000 -0.399 0.000 0.882 133 D CB 0.777 41.246 40.800 -0.552 0.000 1.038 133 D HN -0.009 nan 8.370 nan 0.000 0.499 134 R N 1.798 121.939 120.500 -0.599 0.000 2.397 134 R HA -0.123 4.218 4.340 0.001 0.000 0.213 134 R C 0.234 176.348 176.300 -0.310 0.000 1.102 134 R CA 0.871 56.637 56.100 -0.557 0.000 1.040 134 R CB 0.279 30.349 30.300 -0.383 0.000 0.844 134 R HN 0.464 nan 8.270 nan 0.000 0.478 135 D N -0.352 119.879 120.400 -0.282 0.000 2.468 135 D HA -0.030 4.611 4.640 0.001 0.000 0.243 135 D C 1.309 177.514 176.300 -0.157 0.000 0.994 135 D CA 0.643 54.526 54.000 -0.196 0.000 0.932 135 D CB -0.030 40.653 40.800 -0.196 0.000 1.078 135 D HN -0.152 nan 8.370 nan 0.000 0.473 136 K N 0.893 121.186 120.400 -0.178 0.000 2.589 136 K HA 0.006 4.326 4.320 0.001 0.000 0.195 136 K C 1.112 177.689 176.600 -0.037 0.000 1.042 136 K CA 0.347 56.591 56.287 -0.072 0.000 0.940 136 K CB 0.018 32.513 32.500 -0.008 0.000 0.776 136 K HN 0.143 nan 8.250 nan 0.000 0.487 137 A N 0.161 122.933 122.820 -0.080 0.000 2.068 137 A HA 0.165 4.485 4.320 0.001 0.000 0.206 137 A C 2.039 179.596 177.584 -0.045 0.000 1.822 137 A CA -0.245 51.766 52.037 -0.044 0.000 0.899 137 A CB -0.499 18.468 19.000 -0.056 0.000 1.251 137 A HN 0.087 nan 8.150 nan 0.000 0.599 138 L N 0.501 121.679 121.223 -0.074 0.000 2.051 138 L HA -0.276 4.064 4.340 0.001 0.000 0.214 138 L C 2.387 179.229 176.870 -0.047 0.000 1.076 138 L CA 1.888 56.694 54.840 -0.055 0.000 0.758 138 L CB -0.496 41.519 42.059 -0.072 0.000 0.890 138 L HN 0.521 nan 8.230 nan 0.000 0.433 139 E N -0.907 119.260 120.200 -0.055 0.000 2.333 139 E HA -0.159 4.192 4.350 0.001 0.000 0.198 139 E C 2.074 178.653 176.600 -0.034 0.000 1.007 139 E CA 0.836 57.209 56.400 -0.045 0.000 0.845 139 E CB 0.133 29.805 29.700 -0.046 0.000 0.766 139 E HN 0.381 nan 8.360 nan 0.000 0.507 140 V N 0.634 120.534 119.914 -0.025 0.000 2.426 140 V HA -0.078 4.043 4.120 0.001 0.000 0.242 140 V C 2.233 178.316 176.094 -0.018 0.000 1.036 140 V CA 1.436 63.728 62.300 -0.013 0.000 1.044 140 V CB -0.348 31.480 31.823 0.009 0.000 0.688 140 V HN 0.247 nan 8.190 nan 0.000 0.462 141 A N 0.037 122.849 122.820 -0.012 0.000 2.024 141 A HA -0.214 4.106 4.320 0.001 0.000 0.220 141 A C 2.331 179.896 177.584 -0.030 0.000 1.164 141 A CA 1.605 53.638 52.037 -0.007 0.000 0.643 141 A CB -0.488 18.513 19.000 0.001 0.000 0.806 141 A HN 0.489 nan 8.150 nan 0.000 0.451 142 R N -0.336 120.140 120.500 -0.041 0.000 2.081 142 R HA -0.044 4.296 4.340 0.001 0.000 0.235 142 R C 1.419 177.668 176.300 -0.085 0.000 1.131 142 R CA 1.331 57.400 56.100 -0.053 0.000 0.960 142 R CB -0.213 30.059 30.300 -0.047 0.000 0.856 142 R HN 0.347 nan 8.270 nan 0.000 0.436 143 K N 0.702 121.048 120.400 -0.091 0.000 2.569 143 K HA 0.048 4.368 4.320 0.001 0.000 0.193 143 K C 1.089 177.542 176.600 -0.245 0.000 1.026 143 K CA 0.273 56.477 56.287 -0.139 0.000 1.093 143 K CB 0.262 32.706 32.500 -0.093 0.000 0.849 143 K HN 0.160 nan 8.250 nan 0.000 0.509 144 L N -0.353 120.744 121.223 -0.210 0.000 2.956 144 L HA 0.081 4.421 4.340 0.001 0.000 0.188 144 L C 0.428 177.138 176.870 -0.268 0.000 1.348 144 L CA -0.406 54.283 54.840 -0.251 0.000 2.334 144 L CB -0.364 41.710 42.059 0.025 0.000 2.247 144 L HN 0.053 nan 8.230 nan 0.000 1.007 145 E N 1.719 121.938 120.200 0.032 0.000 1.396 145 E HA -0.247 4.104 4.350 0.001 0.000 0.169 145 E C -0.802 175.867 176.600 0.115 0.000 0.987 145 E CA 0.113 56.579 56.400 0.110 0.000 0.486 145 E CB -1.280 28.445 29.700 0.041 0.000 1.040 145 E HN 0.152 nan 8.360 nan 0.000 0.254 239 R N -0.647 119.930 120.500 0.129 0.000 1.712 239 R HA -0.050 4.290 4.340 0.001 0.000 0.399 239 R C -0.434 175.901 176.300 0.057 0.000 1.166 239 R CA 0.869 57.012 56.100 0.072 0.000 0.748 239 R CB -1.706 28.622 30.300 0.047 0.000 2.558 239 R HN 0.722 nan 8.270 nan 0.000 0.492 240 A N 2.322 125.173 122.820 0.052 0.000 2.869 240 A HA 0.982 5.302 4.320 0.001 0.000 0.244 240 A C -0.088 177.511 177.584 0.024 0.000 1.374 240 A CA -0.441 51.619 52.037 0.038 0.000 0.913 240 A CB 1.059 20.085 19.000 0.044 0.000 1.589 240 A HN 0.429 nan 8.150 nan 0.000 0.485 241 I N -2.496 118.085 120.570 0.019 0.000 3.298 241 I HA 0.408 4.579 4.170 0.001 0.000 0.315 241 I C -1.708 174.424 176.117 0.025 0.000 1.293 241 I CA -0.710 60.600 61.300 0.018 0.000 0.926 241 I CB 2.371 40.377 38.000 0.011 0.000 1.321 241 I HN 0.283 nan 8.210 nan 0.000 0.487 242 V N 2.328 122.267 119.914 0.042 0.000 2.509 242 V HA 0.376 4.496 4.120 0.001 0.000 0.289 242 V C -1.062 175.100 176.094 0.113 0.000 1.026 242 V CA -0.385 61.968 62.300 0.089 0.000 0.872 242 V CB 1.473 33.357 31.823 0.101 0.000 1.017 242 V HN 0.634 nan 8.190 nan 0.000 0.436 243 Q N 2.932 122.769 119.800 0.062 0.000 2.310 243 Q HA 0.425 4.766 4.340 0.001 0.000 0.270 243 Q C -0.449 175.470 176.000 -0.134 0.000 1.025 243 Q CA -0.587 55.205 55.803 -0.019 0.000 0.772 243 Q CB 2.607 31.321 28.738 -0.040 0.000 1.253 243 Q HN 0.623 nan 8.270 nan 0.000 0.450 244 K N 2.814 122.978 120.400 -0.394 0.000 2.447 244 K HA 0.083 4.403 4.320 0.001 0.000 0.281 244 K C -0.771 175.624 176.600 -0.341 0.000 1.031 244 K CA 0.390 56.229 56.287 -0.746 0.000 1.019 244 K CB 0.519 32.242 32.500 -1.296 0.000 0.918 244 K HN 0.359 nan 8.250 nan 0.000 0.476 245 K N 2.569 122.834 120.400 -0.224 0.000 2.358 245 K HA 0.160 4.481 4.320 0.001 0.000 0.260 245 K C 0.048 176.610 176.600 -0.064 0.000 0.956 245 K CA -0.159 56.065 56.287 -0.106 0.000 0.834 245 K CB 1.625 34.096 32.500 -0.048 0.000 1.102 245 K HN 0.937 nan 8.250 nan 0.000 0.431 246 G N 3.471 112.239 108.800 -0.054 0.000 2.402 246 G HA2 -0.312 3.648 3.960 0.001 0.000 0.300 246 G HA3 -0.312 3.648 3.960 0.001 0.000 0.300 246 G C 0.022 174.910 174.900 -0.021 0.000 0.987 246 G CA 1.096 46.181 45.100 -0.025 0.000 0.881 246 G HN 0.954 nan 8.290 nan 0.000 0.512 247 D N -0.633 119.730 120.400 -0.061 0.000 3.515 247 D HA -0.130 4.510 4.640 0.001 0.000 0.247 247 D C -0.043 176.275 176.300 0.031 0.000 1.084 247 D CA 1.729 55.710 54.000 -0.032 0.000 1.030 247 D CB -1.060 39.748 40.800 0.012 0.000 0.946 247 D HN 0.847 nan 8.370 nan 0.000 0.420 248 E N 1.735 121.950 120.200 0.026 0.000 2.391 248 E HA -0.056 4.295 4.350 0.001 0.000 0.238 248 E C -0.585 176.095 176.600 0.133 0.000 1.153 248 E CA -0.487 55.998 56.400 0.142 0.000 0.530 248 E CB -0.243 29.533 29.700 0.125 0.000 1.038 248 E HN 0.241 nan 8.360 nan 0.000 0.416 249 Y N 0.610 120.926 120.300 0.027 0.000 3.012 249 Y HA -0.050 4.501 4.550 0.001 0.000 0.348 249 Y C 1.179 177.068 175.900 -0.019 0.000 1.280 249 Y CA 0.971 59.071 58.100 -0.000 0.000 1.492 249 Y CB 0.258 38.716 38.460 -0.003 0.000 1.315 249 Y HN 0.278 nan 8.280 nan 0.000 0.651 250 I N 1.084 121.699 120.570 0.075 0.000 3.352 250 I HA 0.422 4.592 4.170 0.001 0.000 0.316 250 I C -0.992 175.098 176.117 -0.046 0.000 1.214 250 I CA -1.083 60.176 61.300 -0.068 0.000 0.934 250 I CB 2.309 40.135 38.000 -0.291 0.000 1.310 250 I HN 0.291 nan 8.210 nan 0.000 0.475 251 I N 2.813 123.327 120.570 -0.094 0.000 2.603 251 I HA 0.504 4.675 4.170 0.001 0.000 0.300 251 I C -1.005 175.074 176.117 -0.063 0.000 1.017 251 I CA -0.696 60.577 61.300 -0.045 0.000 1.098 251 I CB 2.063 40.057 38.000 -0.009 0.000 1.279 251 I HN 0.196 nan 8.210 nan 0.000 0.437 252 L N 3.888 125.092 121.223 -0.031 0.000 2.341 252 L HA 0.711 5.051 4.340 0.001 0.000 0.267 252 L C -0.441 176.427 176.870 -0.004 0.000 1.009 252 L CA -0.617 54.207 54.840 -0.027 0.000 0.819 252 L CB 2.314 44.358 42.059 -0.025 0.000 1.323 252 L HN 0.614 nan 8.230 nan 0.000 0.425 253 T N -3.663 110.890 114.554 -0.001 0.000 3.071 253 T HA 0.258 4.608 4.350 0.001 0.000 0.311 253 T C -0.525 174.179 174.700 0.007 0.000 1.042 253 T CA -0.783 61.325 62.100 0.012 0.000 1.028 253 T CB 1.588 70.469 68.868 0.021 0.000 1.068 253 T HN 0.417 nan 8.240 nan 0.000 0.451 254 D N 2.399 122.805 120.400 0.011 0.000 2.663 254 D HA 0.345 4.985 4.640 0.001 0.000 0.243 254 D C 0.653 176.955 176.300 0.004 0.000 1.218 254 D CA 0.477 54.481 54.000 0.006 0.000 0.846 254 D CB 0.016 40.821 40.800 0.009 0.000 1.014 254 D HN 0.913 nan 8.370 nan 0.000 0.476 255 G N -0.756 108.045 108.800 0.000 0.000 2.718 255 G HA2 0.428 4.388 3.960 0.001 0.000 0.295 255 G HA3 0.428 4.388 3.960 0.001 0.000 0.295 255 G C -1.095 173.792 174.900 -0.023 0.000 1.421 255 G CA -0.667 44.425 45.100 -0.014 0.000 0.902 255 G HN 0.024 nan 8.290 nan 0.000 0.501 256 S N 0.774 116.451 115.700 -0.039 0.000 2.596 256 S HA 0.746 5.216 4.470 0.001 0.000 0.318 256 S C -0.826 173.740 174.600 -0.057 0.000 1.097 256 S CA -0.911 57.267 58.200 -0.037 0.000 1.080 256 S CB 1.652 64.835 63.200 -0.029 0.000 0.991 256 S HN 0.684 nan 8.310 nan 0.000 0.471 257 N N 2.529 121.200 118.700 -0.048 0.000 2.600 257 N HA 0.278 5.019 4.740 0.001 0.000 0.272 257 N C -0.883 174.626 175.510 -0.002 0.000 1.095 257 N CA -0.361 52.655 53.050 -0.056 0.000 0.993 257 N CB 1.918 40.315 38.487 -0.150 0.000 1.603 257 N HN 0.543 nan 8.380 nan 0.000 0.526 258 L N 2.188 123.428 121.223 0.028 0.000 2.546 258 L HA 0.373 4.713 4.340 0.001 0.000 0.182 258 L C 1.993 178.918 176.870 0.092 0.000 1.167 258 L CA 1.128 56.020 54.840 0.087 0.000 0.845 258 L CB -0.874 41.262 42.059 0.128 0.000 1.134 258 L HN 0.579 nan 8.230 nan 0.000 0.500 259 S N 0.004 115.750 115.700 0.076 0.000 2.400 259 S HA -0.220 4.250 4.470 0.001 0.000 0.234 259 S C 1.701 176.330 174.600 0.049 0.000 1.049 259 S CA 1.583 59.817 58.200 0.057 0.000 1.039 259 S CB -0.832 62.391 63.200 0.039 0.000 0.856 259 S HN 0.692 nan 8.310 nan 0.000 0.465 260 G N 0.313 109.138 108.800 0.041 0.000 2.447 260 G HA2 -0.023 3.937 3.960 0.001 0.000 0.211 260 G HA3 -0.023 3.937 3.960 0.001 0.000 0.211 260 G C 1.144 176.103 174.900 0.097 0.000 1.184 260 G CA 0.503 45.638 45.100 0.058 0.000 0.813 260 G HN 0.440 nan 8.290 nan 0.000 0.540 261 V N 1.615 121.588 119.914 0.099 0.000 3.541 261 V HA 0.098 4.219 4.120 0.001 0.000 0.272 261 V C 2.333 178.495 176.094 0.113 0.000 1.215 261 V CA 0.564 62.946 62.300 0.136 0.000 1.176 261 V CB -0.468 31.433 31.823 0.129 0.000 0.854 261 V HN 0.274 nan 8.190 nan 0.000 0.496 262 L N 0.434 121.715 121.223 0.097 0.000 2.202 262 L HA -0.043 4.297 4.340 0.001 0.000 0.205 262 L C 2.744 179.654 176.870 0.067 0.000 1.083 262 L CA 1.271 56.164 54.840 0.089 0.000 0.790 262 L CB -0.436 41.669 42.059 0.077 0.000 0.942 262 L HN 0.557 nan 8.230 nan 0.000 0.452 263 S N -0.199 115.538 115.700 0.061 0.000 2.383 263 S HA -0.113 4.357 4.470 0.001 0.000 0.229 263 S C 1.086 175.716 174.600 0.050 0.000 1.030 263 S CA 0.112 58.341 58.200 0.048 0.000 1.002 263 S CB -1.213 62.016 63.200 0.048 0.000 0.829 263 S HN 0.100 nan 8.310 nan 0.000 0.467 264 V N 3.833 123.785 119.914 0.065 0.000 2.810 264 V HA -0.106 4.014 4.120 0.001 0.000 0.290 264 V C 0.656 176.777 176.094 0.047 0.000 1.029 264 V CA 0.610 62.943 62.300 0.056 0.000 1.219 264 V CB -1.119 30.748 31.823 0.072 0.000 0.829 264 V HN 0.442 nan 8.190 nan 0.000 0.457 265 K N 4.532 124.953 120.400 0.034 0.000 2.402 265 K HA 0.393 4.713 4.320 0.001 0.000 0.285 265 K C 1.169 177.790 176.600 0.036 0.000 1.054 265 K CA 0.691 56.997 56.287 0.031 0.000 1.001 265 K CB 0.463 32.977 32.500 0.023 0.000 0.946 265 K HN 1.082 nan 8.250 nan 0.000 0.473 266 G N 1.393 110.219 108.800 0.043 0.000 2.175 266 G HA2 -0.195 3.765 3.960 0.001 0.000 0.182 266 G HA3 -0.195 3.765 3.960 0.001 0.000 0.182 266 G C -0.280 174.659 174.900 0.065 0.000 1.003 266 G CA -0.636 44.495 45.100 0.051 0.000 0.666 266 G HN 0.444 nan 8.290 nan 0.000 0.506 267 V N 1.439 121.394 119.914 0.068 0.000 2.370 267 V HA 0.457 4.578 4.120 0.001 0.000 0.283 267 V C 0.104 176.256 176.094 0.096 0.000 1.023 267 V CA -0.369 61.984 62.300 0.087 0.000 0.857 267 V CB 1.641 33.518 31.823 0.089 0.000 0.985 267 V HN 0.346 nan 8.190 nan 0.000 0.443 268 D N 4.562 125.035 120.400 0.122 0.000 2.429 268 D HA 0.035 4.676 4.640 0.001 0.000 0.253 268 D C 0.992 177.369 176.300 0.129 0.000 1.294 268 D CA 0.171 54.242 54.000 0.119 0.000 1.063 268 D CB 0.868 41.757 40.800 0.148 0.000 1.096 268 D HN 0.286 nan 8.370 nan 0.000 0.516 269 V N 3.581 123.557 119.914 0.104 0.000 3.078 269 V HA -0.166 3.954 4.120 0.001 0.000 0.265 269 V C 2.337 178.509 176.094 0.131 0.000 1.122 269 V CA 1.421 63.796 62.300 0.124 0.000 1.141 269 V CB -0.727 31.145 31.823 0.083 0.000 0.735 269 V HN 0.655 nan 8.190 nan 0.000 0.498 270 A N 0.437 123.308 122.820 0.085 0.000 1.902 270 A HA -0.191 4.130 4.320 0.001 0.000 0.217 270 A C 2.128 179.744 177.584 0.052 0.000 1.181 270 A CA 1.717 53.788 52.037 0.056 0.000 0.623 270 A CB -0.217 18.792 19.000 0.015 0.000 0.818 270 A HN 0.560 nan 8.150 nan 0.000 0.443 271 K N -0.494 119.926 120.400 0.034 0.000 2.414 271 K HA 0.319 4.639 4.320 0.001 0.000 0.204 271 K C -0.460 176.238 176.600 0.164 0.000 1.026 271 K CA -0.322 55.951 56.287 -0.024 0.000 1.108 271 K CB 0.887 33.126 32.500 -0.436 0.000 0.855 271 K HN 0.209 nan 8.250 nan 0.000 0.517 272 V N 2.556 122.590 119.914 0.200 0.000 2.726 272 V HA -0.149 3.972 4.120 0.001 0.000 0.304 272 V C 0.447 176.612 176.094 0.117 0.000 1.115 272 V CA 0.935 63.350 62.300 0.192 0.000 1.264 272 V CB 0.245 32.187 31.823 0.199 0.000 0.867 272 V HN 0.323 nan 8.190 nan 0.000 0.498 273 E N 3.296 123.559 120.200 0.106 0.000 2.593 273 E HA 0.304 4.655 4.350 0.001 0.000 0.232 273 E C 0.133 176.730 176.600 -0.005 0.000 1.026 273 E CA -0.346 56.081 56.400 0.046 0.000 0.772 273 E CB 0.804 30.574 29.700 0.117 0.000 1.310 273 E HN 0.865 nan 8.360 nan 0.000 0.413 274 T N 1.816 116.332 114.554 -0.063 0.000 3.449 274 T HA 0.049 4.399 4.350 0.001 0.000 0.387 274 T C 0.949 175.617 174.700 -0.052 0.000 1.222 274 T CA 0.350 62.413 62.100 -0.062 0.000 1.008 274 T CB 0.114 68.918 68.868 -0.106 0.000 1.688 274 T HN 0.653 nan 8.240 nan 0.000 0.542 275 N N -1.371 117.298 118.700 -0.052 0.000 1.856 275 N HA 0.012 4.752 4.740 0.001 0.000 0.223 275 N C -1.041 174.448 175.510 -0.036 0.000 1.438 275 N CA -0.185 52.842 53.050 -0.038 0.000 0.693 275 N CB -0.207 38.266 38.487 -0.024 0.000 1.051 275 N HN 0.271 nan 8.380 nan 0.000 0.563 276 N N 1.309 119.984 118.700 -0.041 0.000 2.424 276 N HA 0.371 5.111 4.740 0.001 0.000 0.271 276 N C -0.211 175.279 175.510 -0.033 0.000 0.985 276 N CA -0.680 52.352 53.050 -0.030 0.000 0.921 276 N CB 0.944 39.418 38.487 -0.022 0.000 1.149 276 N HN 0.096 nan 8.380 nan 0.000 0.492 277 I N 1.688 122.244 120.570 -0.023 0.000 3.360 277 I HA 0.130 4.300 4.170 0.001 0.000 0.249 277 I C 1.989 178.103 176.117 -0.005 0.000 1.216 277 I CA 0.135 61.425 61.300 -0.017 0.000 0.905 277 I CB 0.229 38.225 38.000 -0.007 0.000 1.618 277 I HN 0.747 nan 8.210 nan 0.000 0.853 278 R N 0.291 120.795 120.500 0.006 0.000 2.351 278 R HA -0.305 4.035 4.340 0.001 0.000 0.152 278 R C 1.584 177.897 176.300 0.022 0.000 0.888 278 R CA 2.514 58.623 56.100 0.015 0.000 1.886 278 R CB -1.157 29.149 30.300 0.011 0.000 0.907 278 R HN 0.832 nan 8.270 nan 0.000 0.665 279 E N -0.125 120.083 120.200 0.012 0.000 2.004 279 E HA -0.026 4.325 4.350 0.001 0.000 0.194 279 E C 2.118 178.741 176.600 0.039 0.000 0.981 279 E CA 1.043 57.458 56.400 0.024 0.000 0.842 279 E CB -0.247 29.454 29.700 0.002 0.000 0.796 279 E HN 0.327 nan 8.360 nan 0.000 0.477 280 I N 1.845 122.397 120.570 -0.030 0.000 2.227 280 I HA -0.341 3.829 4.170 0.001 0.000 0.250 280 I C 2.323 178.466 176.117 0.043 0.000 1.087 280 I CA 1.616 62.857 61.300 -0.098 0.000 1.352 280 I CB -1.249 36.638 38.000 -0.188 0.000 1.043 280 I HN 0.439 nan 8.210 nan 0.000 0.425 281 E N 1.259 121.484 120.200 0.042 0.000 1.984 281 E HA -0.252 4.099 4.350 0.001 0.000 0.203 281 E C 1.902 178.562 176.600 0.100 0.000 0.998 281 E CA 1.696 58.134 56.400 0.063 0.000 0.865 281 E CB -0.134 29.589 29.700 0.038 0.000 0.806 281 E HN 0.473 nan 8.360 nan 0.000 0.504 282 E N -0.287 119.959 120.200 0.077 0.000 2.217 282 E HA -0.303 4.048 4.350 0.001 0.000 0.219 282 E C 2.145 178.801 176.600 0.094 0.000 1.070 282 E CA 2.137 58.580 56.400 0.071 0.000 0.889 282 E CB -0.304 29.430 29.700 0.057 0.000 0.768 282 E HN 0.213 nan 8.360 nan 0.000 0.465 283 V N -0.278 119.734 119.914 0.165 0.000 2.346 283 V HA -0.151 3.970 4.120 0.001 0.000 0.244 283 V C 1.586 177.801 176.094 0.200 0.000 1.037 283 V CA 1.580 64.004 62.300 0.205 0.000 1.029 283 V CB -0.339 31.708 31.823 0.373 0.000 0.663 283 V HN 0.163 nan 8.190 nan 0.000 0.454 284 F N 0.469 120.424 119.950 0.008 0.000 2.678 284 F HA 0.627 5.154 4.527 0.001 0.000 0.305 284 F C 1.164 176.968 175.800 0.006 0.000 1.090 284 F CA 0.057 58.062 58.000 0.008 0.000 1.272 284 F CB -0.019 38.987 39.000 0.010 0.000 1.060 284 F HN 0.297 nan 8.300 nan 0.000 0.576 285 G N 0.278 109.184 108.800 0.176 0.000 2.555 285 G HA2 -0.154 3.807 3.960 0.001 0.000 0.686 285 G HA3 -0.154 3.807 3.960 0.001 0.000 0.686 285 G C 0.602 175.550 174.900 0.079 0.000 1.275 285 G CA -0.512 44.648 45.100 0.100 0.000 0.871 285 G HN 0.066 nan 8.290 nan 0.000 0.603 286 I N 0.500 121.101 120.570 0.052 0.000 2.072 286 I HA -0.128 4.042 4.170 0.001 0.000 0.235 286 I C 2.717 178.855 176.117 0.035 0.000 1.058 286 I CA 1.783 63.106 61.300 0.038 0.000 1.320 286 I CB -0.420 37.597 38.000 0.028 0.000 1.047 286 I HN 0.641 nan 8.210 nan 0.000 0.397 287 E N 1.375 121.596 120.200 0.034 0.000 2.114 287 E HA -0.295 4.056 4.350 0.001 0.000 0.199 287 E C 2.268 178.887 176.600 0.032 0.000 1.008 287 E CA 1.694 58.111 56.400 0.029 0.000 0.810 287 E CB -0.732 28.985 29.700 0.029 0.000 0.739 287 E HN 0.572 nan 8.360 nan 0.000 0.456 288 A N 1.473 124.324 122.820 0.053 0.000 1.948 288 A HA -0.159 4.161 4.320 0.001 0.000 0.220 288 A C 2.430 180.019 177.584 0.009 0.000 1.177 288 A CA 2.530 54.600 52.037 0.055 0.000 0.636 288 A CB -0.570 18.513 19.000 0.139 0.000 0.815 288 A HN 0.317 nan 8.150 nan 0.000 0.449 289 A N -0.982 121.847 122.820 0.015 0.000 1.874 289 A HA -0.014 4.307 4.320 0.001 0.000 0.214 289 A C 2.202 179.784 177.584 -0.003 0.000 1.189 289 A CA 1.250 53.285 52.037 -0.003 0.000 0.615 289 A CB -0.490 18.516 19.000 0.010 0.000 0.830 289 A HN 0.501 nan 8.150 nan 0.000 0.443 290 R N -0.386 120.118 120.500 0.006 0.000 2.132 290 R HA -0.210 4.131 4.340 0.001 0.000 0.233 290 R C 2.094 178.393 176.300 -0.001 0.000 1.125 290 R CA 1.922 58.025 56.100 0.005 0.000 0.914 290 R CB -0.410 29.895 30.300 0.009 0.000 0.845 290 R HN 0.479 nan 8.270 nan 0.000 0.431 291 E N 0.438 120.638 120.200 -0.000 0.000 2.233 291 E HA -0.225 4.125 4.350 0.001 0.000 0.199 291 E C 1.839 178.431 176.600 -0.013 0.000 1.004 291 E CA 1.104 57.501 56.400 -0.005 0.000 0.819 291 E CB -0.196 29.503 29.700 -0.002 0.000 0.738 291 E HN 0.284 nan 8.360 nan 0.000 0.478 292 I N 0.768 121.325 120.570 -0.022 0.000 2.233 292 I HA -0.197 3.973 4.170 0.001 0.000 0.243 292 I C 2.145 178.250 176.117 -0.020 0.000 1.093 292 I CA 0.842 62.124 61.300 -0.031 0.000 1.380 292 I CB -0.406 37.563 38.000 -0.052 0.000 1.067 292 I HN 0.016 nan 8.210 nan 0.000 0.413 293 I N 0.449 121.011 120.570 -0.014 0.000 2.087 293 I HA -0.388 3.782 4.170 0.001 0.000 0.240 293 I C 2.519 178.634 176.117 -0.003 0.000 1.054 293 I CA 2.142 63.438 61.300 -0.007 0.000 1.311 293 I CB -0.638 37.361 38.000 -0.002 0.000 1.024 293 I HN 0.186 nan 8.210 nan 0.000 0.402 294 I N 0.101 120.670 120.570 -0.002 0.000 2.143 294 I HA -0.379 3.792 4.170 0.001 0.000 0.245 294 I C 2.724 178.841 176.117 -0.001 0.000 1.068 294 I CA 1.802 63.102 61.300 0.000 0.000 1.326 294 I CB -0.435 37.564 38.000 -0.001 0.000 1.028 294 I HN 0.220 nan 8.210 nan 0.000 0.412 295 R N 0.370 120.867 120.500 -0.005 0.000 2.246 295 R HA -0.067 4.274 4.340 0.001 0.000 0.199 295 R C 1.348 177.645 176.300 -0.004 0.000 0.984 295 R CA 0.423 56.520 56.100 -0.005 0.000 1.015 295 R CB 0.195 30.491 30.300 -0.007 0.000 0.930 295 R HN 0.052 nan 8.270 nan 0.000 0.475 296 E N -0.033 120.163 120.200 -0.007 0.000 2.311 296 E HA 0.146 4.496 4.350 0.001 0.000 0.198 296 E C 0.347 176.946 176.600 -0.002 0.000 1.115 296 E CA 0.171 56.567 56.400 -0.007 0.000 1.140 296 E CB 0.017 29.710 29.700 -0.012 0.000 1.204 296 E HN 0.395 nan 8.360 nan 0.000 0.446 297 I N -2.138 118.433 120.570 0.002 0.000 4.505 297 I HA -0.023 4.148 4.170 0.001 0.000 0.294 297 I C 0.881 177.002 176.117 0.007 0.000 1.144 297 I CA -0.007 61.297 61.300 0.006 0.000 1.325 297 I CB 0.401 38.407 38.000 0.010 0.000 1.663 297 I HN -0.150 nan 8.210 nan 0.000 0.454 298 S N 1.860 117.564 115.700 0.006 0.000 2.881 298 S HA -0.012 4.458 4.470 0.001 0.000 0.228 298 S C 1.219 175.821 174.600 0.003 0.000 0.965 298 S CA 0.845 59.048 58.200 0.005 0.000 0.998 298 S CB -0.315 62.886 63.200 0.002 0.000 0.795 298 S HN 0.312 nan 8.310 nan 0.000 0.518 299 K N -0.101 120.301 120.400 0.004 0.000 2.606 299 K HA 0.128 4.449 4.320 0.001 0.000 0.199 299 K C 1.572 178.174 176.600 0.003 0.000 1.403 299 K CA 0.367 56.655 56.287 0.003 0.000 1.011 299 K CB -0.242 32.258 32.500 0.001 0.000 1.623 299 K HN 0.099 nan 8.250 nan 0.000 0.512 300 V N 3.440 123.356 119.914 0.003 0.000 2.220 300 V HA -0.344 3.776 4.120 0.001 0.000 0.250 300 V C 2.474 178.571 176.094 0.005 0.000 1.053 300 V CA 2.524 64.826 62.300 0.004 0.000 1.019 300 V CB -0.913 30.912 31.823 0.004 0.000 0.646 300 V HN 0.475 nan 8.190 nan 0.000 0.455 301 L N 0.765 121.992 121.223 0.007 0.000 2.093 301 L HA 0.128 4.468 4.340 0.001 0.000 0.208 301 L C 2.482 179.357 176.870 0.008 0.000 1.085 301 L CA 2.087 56.933 54.840 0.009 0.000 0.755 301 L CB -1.827 40.240 42.059 0.013 0.000 0.904 301 L HN 0.175 nan 8.230 nan 0.000 0.435 302 A N -0.404 122.420 122.820 0.007 0.000 2.023 302 A HA -0.273 4.047 4.320 0.001 0.000 0.223 302 A C 1.609 179.196 177.584 0.005 0.000 1.180 302 A CA 2.102 54.142 52.037 0.006 0.000 0.659 302 A CB -0.718 18.285 19.000 0.004 0.000 0.817 302 A HN 0.651 nan 8.150 nan 0.000 0.466 303 E N -1.134 119.069 120.200 0.004 0.000 2.795 303 E HA 0.309 4.660 4.350 0.001 0.000 0.226 303 E C -0.172 176.430 176.600 0.003 0.000 1.088 303 E CA -0.235 56.167 56.400 0.003 0.000 0.812 303 E CB 0.173 29.875 29.700 0.002 0.000 1.328 303 E HN 0.402 nan 8.360 nan 0.000 0.410 304 Q N 0.816 120.618 119.800 0.004 0.000 2.010 304 Q HA 0.209 4.550 4.340 0.001 0.000 0.215 304 Q C 0.273 176.276 176.000 0.005 0.000 0.697 304 Q CA 0.697 56.503 55.803 0.005 0.000 0.855 304 Q CB 1.935 30.676 28.738 0.006 0.000 1.235 304 Q HN 0.570 nan 8.270 nan 0.000 0.442 305 G N 0.954 109.757 108.800 0.006 0.000 2.440 305 G HA2 -0.020 3.941 3.960 0.001 0.000 0.684 305 G HA3 -0.020 3.941 3.960 0.001 0.000 0.684 305 G C -0.941 173.964 174.900 0.008 0.000 1.309 305 G CA -0.580 44.523 45.100 0.006 0.000 0.931 305 G HN 0.139 nan 8.290 nan 0.000 0.612 306 L N -0.073 121.155 121.223 0.008 0.000 4.547 306 L HA -0.177 4.164 4.340 0.001 0.000 0.575 306 L C -0.234 176.645 176.870 0.015 0.000 1.002 306 L CA 0.709 55.555 54.840 0.011 0.000 0.607 306 L CB -0.164 41.902 42.059 0.012 0.000 0.414 306 L HN 0.696 nan 8.230 nan 0.000 1.116 307 D N 2.489 122.898 120.400 0.015 0.000 2.233 307 D HA 0.339 4.980 4.640 0.001 0.000 0.240 307 D C -0.307 176.009 176.300 0.028 0.000 1.074 307 D CA -0.180 53.830 54.000 0.018 0.000 0.838 307 D CB 2.267 43.072 40.800 0.009 0.000 1.124 307 D HN 0.228 nan 8.370 nan 0.000 0.475 308 V N 3.896 123.835 119.914 0.042 0.000 2.432 308 V HA 0.064 4.185 4.120 0.001 0.000 0.271 308 V C 0.367 176.496 176.094 0.058 0.000 1.046 308 V CA -0.584 61.766 62.300 0.083 0.000 0.945 308 V CB 1.230 33.119 31.823 0.109 0.000 0.992 308 V HN 0.508 nan 8.190 nan 0.000 0.471 309 D N 4.234 124.643 120.400 0.015 0.000 2.563 309 D HA -0.112 4.528 4.640 0.001 0.000 0.229 309 D C 1.006 177.202 176.300 -0.173 0.000 1.159 309 D CA 0.359 54.275 54.000 -0.140 0.000 0.869 309 D CB 0.863 41.478 40.800 -0.308 0.000 1.203 309 D HN 0.531 nan 8.370 nan 0.000 0.478 310 I N 3.338 123.823 120.570 -0.141 0.000 2.761 310 I HA -0.101 4.069 4.170 0.001 0.000 0.261 310 I C 2.273 178.325 176.117 -0.108 0.000 1.198 310 I CA 0.337 61.583 61.300 -0.089 0.000 1.482 310 I CB -0.441 37.526 38.000 -0.056 0.000 1.100 310 I HN 0.209 nan 8.210 nan 0.000 0.445 311 R N 0.234 120.608 120.500 -0.210 0.000 2.127 311 R HA -0.130 4.210 4.340 0.001 0.000 0.238 311 R C 2.060 178.328 176.300 -0.053 0.000 1.134 311 R CA 1.415 57.421 56.100 -0.157 0.000 0.975 311 R CB -1.200 28.975 30.300 -0.208 0.000 0.865 311 R HN 0.555 nan 8.270 nan 0.000 0.447 312 H N -0.681 118.386 119.070 -0.005 0.000 2.317 312 H HA 0.102 4.658 4.556 0.001 0.000 0.304 312 H C 1.762 177.086 175.328 -0.006 0.000 1.067 312 H CA 1.079 57.124 56.048 -0.006 0.000 1.352 312 H CB -0.014 29.744 29.762 -0.005 0.000 1.398 312 H HN 0.031 nan 8.280 nan 0.000 0.510 313 I N 1.116 121.756 120.570 0.115 0.000 2.850 313 I HA -0.208 3.963 4.170 0.001 0.000 0.266 313 I C 1.601 177.738 176.117 0.034 0.000 1.257 313 I CA 0.359 61.694 61.300 0.058 0.000 1.465 313 I CB -0.031 37.989 38.000 0.035 0.000 1.091 313 I HN 0.320 nan 8.210 nan 0.000 0.467 314 L N 0.017 121.257 121.223 0.028 0.000 2.084 314 L HA -0.087 4.253 4.340 0.001 0.000 0.202 314 L C 2.394 179.277 176.870 0.022 0.000 1.074 314 L CA 1.513 56.362 54.840 0.015 0.000 0.757 314 L CB -0.983 41.078 42.059 0.002 0.000 0.918 314 L HN 0.286 nan 8.230 nan 0.000 0.444 315 L N -0.290 120.954 121.223 0.036 0.000 2.083 315 L HA -0.236 4.104 4.340 0.001 0.000 0.209 315 L C 2.586 179.469 176.870 0.021 0.000 1.083 315 L CA 1.217 56.075 54.840 0.030 0.000 0.752 315 L CB -0.151 41.934 42.059 0.044 0.000 0.899 315 L HN 0.210 nan 8.230 nan 0.000 0.433 316 I N 0.026 120.613 120.570 0.028 0.000 2.163 316 I HA -0.270 3.900 4.170 0.001 0.000 0.243 316 I C 2.791 178.914 176.117 0.009 0.000 1.085 316 I CA 1.639 62.948 61.300 0.015 0.000 1.347 316 I CB -1.399 36.613 38.000 0.021 0.000 1.044 316 I HN 0.222 nan 8.210 nan 0.000 0.408 317 A N 0.123 122.950 122.820 0.012 0.000 1.854 317 A HA -0.187 4.133 4.320 0.001 0.000 0.214 317 A C 1.999 179.586 177.584 0.006 0.000 1.192 317 A CA 1.464 53.505 52.037 0.008 0.000 0.611 317 A CB -0.733 18.272 19.000 0.008 0.000 0.832 317 A HN 0.298 nan 8.150 nan 0.000 0.442 318 D N -0.363 120.042 120.400 0.007 0.000 2.357 318 D HA -0.096 4.545 4.640 0.001 0.000 0.216 318 D C 1.730 178.032 176.300 0.003 0.000 0.973 318 D CA 0.885 54.889 54.000 0.005 0.000 0.912 318 D CB 0.030 40.834 40.800 0.006 0.000 0.900 318 D HN 0.198 nan 8.370 nan 0.000 0.501 319 V N 0.213 120.127 119.914 0.001 0.000 2.599 319 V HA -0.107 4.014 4.120 0.001 0.000 0.245 319 V C 2.274 178.366 176.094 -0.003 0.000 1.046 319 V CA 0.877 63.174 62.300 -0.005 0.000 1.065 319 V CB -0.140 31.676 31.823 -0.012 0.000 0.703 319 V HN 0.243 nan 8.190 nan 0.000 0.464 320 M N -0.787 118.813 119.600 0.000 0.000 2.492 320 M HA -0.035 4.446 4.480 0.001 0.000 0.262 320 M C 1.893 178.197 176.300 0.007 0.000 1.090 320 M CA 1.131 56.434 55.300 0.004 0.000 1.110 320 M CB -0.819 31.785 32.600 0.007 0.000 1.407 320 M HN 0.233 nan 8.290 nan 0.000 0.470 321 T N 0.178 114.736 114.554 0.007 0.000 3.023 321 T HA 0.055 4.406 4.350 0.001 0.000 0.266 321 T C 1.114 175.819 174.700 0.008 0.000 1.093 321 T CA 0.582 62.688 62.100 0.009 0.000 1.129 321 T CB -0.051 68.822 68.868 0.008 0.000 0.899 321 T HN 0.200 nan 8.240 nan 0.000 0.491 322 R N 1.317 121.820 120.500 0.006 0.000 2.896 322 R HA 0.329 4.669 4.340 0.001 0.000 0.258 322 R C 0.937 177.241 176.300 0.007 0.000 1.240 322 R CA -0.138 55.965 56.100 0.005 0.000 1.109 322 R CB -0.873 29.428 30.300 0.002 0.000 1.081 322 R HN 0.041 nan 8.270 nan 0.000 0.562 323 T N 0.395 114.953 114.554 0.007 0.000 3.720 323 T HA -0.179 4.171 4.350 0.001 0.000 0.381 323 T C 0.981 175.688 174.700 0.011 0.000 0.763 323 T CA 1.252 63.357 62.100 0.009 0.000 1.957 323 T CB -1.753 67.121 68.868 0.010 0.000 1.767 323 T HN 0.892 nan 8.240 nan 0.000 0.743 324 G N 0.747 109.554 108.800 0.011 0.000 5.186 324 G HA2 -0.418 3.542 3.960 0.001 0.000 0.291 324 G HA3 -0.418 3.542 3.960 0.001 0.000 0.291 324 G C 0.477 175.386 174.900 0.015 0.000 1.394 324 G CA 1.234 46.341 45.100 0.013 0.000 1.121 324 G HN 1.339 nan 8.290 nan 0.000 0.802 325 I N -2.832 117.748 120.570 0.016 0.000 3.971 325 I HA 0.832 5.003 4.170 0.001 0.000 0.253 325 I C 0.605 176.733 176.117 0.018 0.000 1.103 325 I CA -0.936 60.375 61.300 0.018 0.000 1.343 325 I CB 1.124 39.136 38.000 0.021 0.000 1.364 325 I HN 0.372 nan 8.210 nan 0.000 0.444 326 V N 3.121 123.046 119.914 0.019 0.000 2.439 326 V HA 0.296 4.416 4.120 0.001 0.000 0.271 326 V C -0.003 176.104 176.094 0.022 0.000 1.040 326 V CA -0.142 62.169 62.300 0.018 0.000 1.002 326 V CB -0.184 31.648 31.823 0.017 0.000 1.000 326 V HN 0.780 nan 8.190 nan 0.000 0.477 327 R N 5.822 126.335 120.500 0.022 0.000 2.445 327 R HA 0.550 4.891 4.340 0.001 0.000 0.308 327 R C -0.816 175.502 176.300 0.030 0.000 0.961 327 R CA -0.772 55.345 56.100 0.029 0.000 0.862 327 R CB 1.524 31.838 30.300 0.024 0.000 1.144 327 R HN 0.696 nan 8.270 nan 0.000 0.447 328 Q N 2.899 122.725 119.800 0.043 0.000 2.332 328 Q HA 0.113 4.454 4.340 0.001 0.000 0.263 328 Q C 1.105 177.129 176.000 0.040 0.000 0.979 328 Q CA -0.153 55.676 55.803 0.044 0.000 0.885 328 Q CB 1.445 30.220 28.738 0.061 0.000 1.218 328 Q HN 0.667 nan 8.270 nan 0.000 0.405 329 I N 1.443 122.029 120.570 0.027 0.000 2.335 329 I HA -0.196 3.975 4.170 0.001 0.000 0.251 329 I C 1.406 177.545 176.117 0.037 0.000 1.129 329 I CA 0.688 61.994 61.300 0.011 0.000 1.402 329 I CB -0.753 37.247 38.000 0.001 0.000 1.069 329 I HN 0.761 nan 8.210 nan 0.000 0.424 330 G N 0.372 109.214 108.800 0.070 0.000 2.855 330 G HA2 -0.196 3.764 3.960 0.001 0.000 0.248 330 G HA3 -0.196 3.764 3.960 0.001 0.000 0.248 330 G C 1.026 176.009 174.900 0.138 0.000 1.243 330 G CA 0.069 45.232 45.100 0.105 0.000 0.881 330 G HN 0.302 nan 8.290 nan 0.000 0.598 331 R N -0.849 119.706 120.500 0.091 0.000 2.154 331 R HA -0.150 4.191 4.340 0.001 0.000 0.248 331 R C 0.239 176.522 176.300 -0.029 0.000 1.155 331 R CA 1.457 57.576 56.100 0.032 0.000 0.979 331 R CB -0.167 29.934 30.300 -0.332 0.000 0.869 331 R HN 0.574 nan 8.270 nan 0.000 0.452 332 H N -1.203 117.939 119.070 0.120 0.000 2.683 332 H HA 0.401 4.957 4.556 0.001 0.000 0.270 332 H C 0.406 175.775 175.328 0.068 0.000 1.201 332 H CA 0.158 56.255 56.048 0.083 0.000 1.277 332 H CB 1.269 31.062 29.762 0.053 0.000 1.400 332 H HN 0.454 nan 8.280 nan 0.000 0.504 333 G N 1.043 109.940 108.800 0.162 0.000 2.911 333 G HA2 -0.194 3.766 3.960 0.001 0.000 0.103 333 G HA3 -0.194 3.766 3.960 0.001 0.000 0.103 333 G C 0.122 175.056 174.900 0.057 0.000 2.154 333 G CA 0.384 45.543 45.100 0.097 0.000 1.076 333 G HN 0.391 nan 8.290 nan 0.000 0.296 334 V N 2.122 122.055 119.914 0.032 0.000 3.612 334 V HA 0.220 4.340 4.120 0.001 0.000 0.268 334 V C 2.543 178.610 176.094 -0.046 0.000 1.365 334 V CA 2.464 64.760 62.300 -0.006 0.000 1.044 334 V CB 0.425 32.236 31.823 -0.020 0.000 0.820 334 V HN 0.720 nan 8.190 nan 0.000 0.444 335 T N -0.991 113.531 114.554 -0.052 0.000 3.023 335 T HA 0.255 4.606 4.350 0.001 0.000 0.266 335 T C 0.934 175.589 174.700 -0.075 0.000 1.093 335 T CA 0.794 62.795 62.100 -0.165 0.000 1.129 335 T CB 0.019 68.704 68.868 -0.305 0.000 0.899 335 T HN 0.607 nan 8.240 nan 0.000 0.491 336 G N 0.800 109.613 108.800 0.022 0.000 2.687 336 G HA2 0.595 4.555 3.960 0.001 0.000 0.301 336 G HA3 0.595 4.555 3.960 0.001 0.000 0.301 336 G C -0.389 174.531 174.900 0.034 0.000 1.416 336 G CA -0.631 44.483 45.100 0.023 0.000 1.005 336 G HN 0.130 nan 8.290 nan 0.000 0.509 337 E N 1.471 121.673 120.200 0.002 0.000 3.284 337 E HA 0.063 4.414 4.350 0.001 0.000 0.250 337 E C -0.117 176.481 176.600 -0.004 0.000 1.167 337 E CA -0.206 56.201 56.400 0.013 0.000 1.689 337 E CB 0.057 29.762 29.700 0.009 0.000 2.504 337 E HN 0.300 nan 8.360 nan 0.000 1.028 338 K N 1.493 121.884 120.400 -0.015 0.000 2.699 338 K HA 0.291 4.611 4.320 0.001 0.000 0.210 338 K C -0.347 176.230 176.600 -0.037 0.000 1.076 338 K CA -0.201 56.074 56.287 -0.021 0.000 1.109 338 K CB 0.254 32.747 32.500 -0.012 0.000 0.862 338 K HN 0.288 nan 8.250 nan 0.000 0.470 339 N N -0.537 118.131 118.700 -0.054 0.000 2.485 339 N HA 0.031 4.771 4.740 0.001 0.000 0.280 339 N C -0.307 175.146 175.510 -0.096 0.000 1.205 339 N CA -0.658 52.350 53.050 -0.070 0.000 0.959 339 N CB 0.718 39.161 38.487 -0.074 0.000 1.206 339 N HN -0.240 nan 8.380 nan 0.000 0.545 340 S N -0.148 115.483 115.700 -0.115 0.000 2.555 340 S HA -0.008 4.463 4.470 0.001 0.000 0.293 340 S C 1.628 176.128 174.600 -0.166 0.000 1.248 340 S CA -0.347 57.749 58.200 -0.173 0.000 1.096 340 S CB -0.609 62.445 63.200 -0.244 0.000 0.881 340 S HN 0.551 nan 8.310 nan 0.000 0.498 341 V N 5.261 125.080 119.914 -0.158 0.000 2.511 341 V HA -0.224 3.897 4.120 0.001 0.000 0.257 341 V C 1.699 177.719 176.094 -0.124 0.000 1.088 341 V CA 1.905 64.122 62.300 -0.138 0.000 1.098 341 V CB -1.029 30.740 31.823 -0.090 0.000 0.674 341 V HN 0.773 nan 8.190 nan 0.000 0.470 342 L N 0.862 122.006 121.223 -0.131 0.000 2.201 342 L HA 0.123 4.463 4.340 0.001 0.000 0.212 342 L C 2.864 179.705 176.870 -0.048 0.000 1.105 342 L CA 1.885 56.681 54.840 -0.074 0.000 0.775 342 L CB -1.102 40.915 42.059 -0.070 0.000 0.913 342 L HN 0.371 nan 8.230 nan 0.000 0.440 343 A N 0.320 123.096 122.820 -0.074 0.000 1.845 343 A HA -0.207 4.114 4.320 0.001 0.000 0.215 343 A C 2.420 179.984 177.584 -0.034 0.000 1.195 343 A CA 1.652 53.659 52.037 -0.050 0.000 0.616 343 A CB -0.485 18.469 19.000 -0.078 0.000 0.832 343 A HN 0.313 nan 8.150 nan 0.000 0.443 344 R N 0.040 120.464 120.500 -0.127 0.000 2.159 344 R HA -0.004 4.337 4.340 0.001 0.000 0.237 344 R C 2.155 178.395 176.300 -0.100 0.000 1.131 344 R CA 1.230 57.202 56.100 -0.213 0.000 0.982 344 R CB -0.532 29.348 30.300 -0.700 0.000 0.868 344 R HN 0.518 nan 8.270 nan 0.000 0.453 345 A N 0.761 123.550 122.820 -0.051 0.000 1.970 345 A HA 0.100 4.421 4.320 0.001 0.000 0.216 345 A C 2.126 179.760 177.584 0.084 0.000 1.170 345 A CA 1.247 53.325 52.037 0.068 0.000 0.645 345 A CB -0.369 18.657 19.000 0.042 0.000 0.816 345 A HN 0.336 nan 8.150 nan 0.000 0.447 346 A N -2.045 120.824 122.820 0.081 0.000 2.251 346 A HA 0.436 4.756 4.320 0.001 0.000 0.209 346 A C 0.302 177.979 177.584 0.155 0.000 1.187 346 A CA 0.045 52.138 52.037 0.093 0.000 0.823 346 A CB -0.331 18.716 19.000 0.077 0.000 0.846 346 A HN 0.473 nan 8.150 nan 0.000 0.486 347 F N 0.538 120.489 119.950 0.002 0.000 2.482 347 F HA 0.485 5.012 4.527 0.001 0.000 0.331 347 F C 0.709 176.526 175.800 0.029 0.000 1.115 347 F CA -1.074 56.927 58.000 0.002 0.000 0.955 347 F CB 0.971 39.960 39.000 -0.018 0.000 1.136 347 F HN 0.285 nan 8.300 nan 0.000 0.452 348 E N 1.463 121.219 120.200 -0.740 0.000 3.383 348 E HA -0.335 4.016 4.350 0.001 0.000 0.447 348 E C -0.271 176.205 176.600 -0.208 0.000 1.596 348 E CA 1.772 57.833 56.400 -0.564 0.000 1.229 348 E CB -1.547 27.698 29.700 -0.759 0.000 1.375 348 E HN 0.532 nan 8.360 nan 0.000 0.443 349 V N 2.155 122.003 119.914 -0.110 0.000 2.572 349 V HA 0.160 4.280 4.120 0.001 0.000 0.291 349 V C 0.999 177.148 176.094 0.091 0.000 1.039 349 V CA 1.616 63.896 62.300 -0.033 0.000 1.055 349 V CB 1.310 33.075 31.823 -0.097 0.000 0.969 349 V HN 0.650 nan 8.190 nan 0.000 0.482 350 T N 4.434 119.014 114.554 0.043 0.000 3.321 350 T HA 0.065 4.415 4.350 0.001 0.000 0.251 350 T C 1.575 176.309 174.700 0.055 0.000 0.999 350 T CA 0.987 63.136 62.100 0.082 0.000 1.186 350 T CB -0.179 68.715 68.868 0.043 0.000 1.163 350 T HN 0.543 nan 8.240 nan 0.000 0.399 351 V N 2.508 122.431 119.914 0.015 0.000 2.527 351 V HA -0.253 3.867 4.120 0.001 0.000 0.255 351 V C 2.173 178.264 176.094 -0.005 0.000 1.081 351 V CA 1.706 64.009 62.300 0.005 0.000 1.092 351 V CB -0.934 30.884 31.823 -0.008 0.000 0.673 351 V HN 0.381 nan 8.190 nan 0.000 0.470 352 K N -1.201 119.175 120.400 -0.040 0.000 2.005 352 K HA -0.036 4.284 4.320 0.001 0.000 0.214 352 K C 2.205 178.785 176.600 -0.033 0.000 1.030 352 K CA 1.038 57.278 56.287 -0.079 0.000 0.955 352 K CB -0.481 31.907 32.500 -0.185 0.000 0.767 352 K HN 0.382 nan 8.250 nan 0.000 0.446 353 H N 1.097 120.174 119.070 0.012 0.000 2.427 353 H HA -0.233 4.323 4.556 0.001 0.000 0.284 353 H C 2.029 177.360 175.328 0.005 0.000 1.132 353 H CA 1.684 57.739 56.048 0.013 0.000 1.149 353 H CB -0.560 29.214 29.762 0.019 0.000 1.349 353 H HN 0.175 nan 8.280 nan 0.000 0.482 354 L N 0.280 121.578 121.223 0.125 0.000 2.465 354 L HA -0.097 4.244 4.340 0.001 0.000 0.224 354 L C 2.212 179.107 176.870 0.041 0.000 1.145 354 L CA 0.336 55.216 54.840 0.067 0.000 0.834 354 L CB -0.051 42.038 42.059 0.050 0.000 0.944 354 L HN 0.181 nan 8.230 nan 0.000 0.451 355 L N -2.039 119.204 121.223 0.034 0.000 2.467 355 L HA 0.062 4.403 4.340 0.001 0.000 0.213 355 L C 1.832 178.714 176.870 0.020 0.000 1.053 355 L CA 0.116 54.967 54.840 0.019 0.000 0.847 355 L CB -0.442 41.621 42.059 0.007 0.000 1.075 355 L HN 0.101 nan 8.230 nan 0.000 0.479 356 D N 1.470 121.885 120.400 0.026 0.000 2.144 356 D HA -0.153 4.488 4.640 0.001 0.000 0.199 356 D C 2.164 178.485 176.300 0.035 0.000 0.984 356 D CA 1.664 55.680 54.000 0.028 0.000 0.834 356 D CB 0.221 41.045 40.800 0.039 0.000 0.955 356 D HN 0.302 nan 8.370 nan 0.000 0.465 357 A N 1.052 123.900 122.820 0.047 0.000 1.968 357 A HA 0.061 4.382 4.320 0.001 0.000 0.217 357 A C 2.304 179.899 177.584 0.018 0.000 1.169 357 A CA 1.673 53.729 52.037 0.032 0.000 0.638 357 A CB -0.361 18.658 19.000 0.031 0.000 0.812 357 A HN 0.230 nan 8.150 nan 0.000 0.446 358 A N -0.025 122.806 122.820 0.019 0.000 1.873 358 A HA 0.242 4.562 4.320 0.001 0.000 0.215 358 A C 2.467 180.058 177.584 0.011 0.000 1.186 358 A CA 1.915 53.960 52.037 0.013 0.000 0.616 358 A CB -0.966 18.041 19.000 0.013 0.000 0.823 358 A HN 0.870 nan 8.150 nan 0.000 0.442 359 A N -0.683 122.143 122.820 0.011 0.000 1.826 359 A HA -0.078 4.242 4.320 0.001 0.000 0.214 359 A C 2.083 179.672 177.584 0.009 0.000 1.212 359 A CA 1.231 53.273 52.037 0.009 0.000 0.605 359 A CB -0.626 18.379 19.000 0.007 0.000 0.861 359 A HN 0.302 nan 8.150 nan 0.000 0.447 360 R N -0.481 120.026 120.500 0.011 0.000 2.350 360 R HA -0.186 4.154 4.340 0.001 0.000 0.246 360 R C 1.605 177.910 176.300 0.008 0.000 1.182 360 R CA 1.267 57.373 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 0.977 nan 8.270 nan 0.000 0.483 361 G N 0.087 108.891 108.800 0.007 0.000 4.165 361 G HA2 -0.330 3.630 3.960 0.001 0.000 0.211 361 G HA3 -0.330 3.630 3.960 0.001 0.000 0.211 361 G C -0.183 174.719 174.900 0.002 0.000 1.469 361 G CA 0.099 45.202 45.100 0.005 0.000 0.964 361 G HN 0.451 nan 8.290 nan 0.000 0.613 362 D N -1.439 118.960 120.400 -0.000 0.000 10.624 362 D HA 0.034 4.674 4.640 0.001 0.000 0.341 362 D C 0.929 177.221 176.300 -0.012 0.000 2.887 362 D CA 1.776 55.771 54.000 -0.008 0.000 2.462 362 D CB -0.355 40.439 40.800 -0.010 0.000 1.048 362 D HN 1.093 nan 8.370 nan 0.000 0.880 363 V N -0.336 119.564 119.914 -0.024 0.000 3.154 363 V HA 0.060 4.181 4.120 0.001 0.000 0.221 363 V C -0.299 175.762 176.094 -0.055 0.000 1.504 363 V CA 0.449 62.735 62.300 -0.023 0.000 1.243 363 V CB -0.151 31.666 31.823 -0.009 0.000 1.115 363 V HN 0.721 nan 8.190 nan 0.000 0.481 364 E N 2.423 122.579 120.200 -0.073 0.000 1.259 364 E HA -0.241 4.110 4.350 0.001 0.000 0.290 364 E C 0.793 177.257 176.600 -0.227 0.000 1.244 364 E CA 0.977 57.297 56.400 -0.133 0.000 1.031 364 E CB -0.465 29.142 29.700 -0.154 0.000 0.765 364 E HN 0.696 nan 8.360 nan 0.000 0.317 365 E N 0.616 120.736 120.200 -0.133 0.000 3.735 365 E HA -0.105 4.246 4.350 0.001 0.000 0.510 365 E C 0.457 176.821 176.600 -0.394 0.000 0.698 365 E CA 1.213 57.590 56.400 -0.038 0.000 3.264 365 E CB 0.086 29.849 29.700 0.106 0.000 1.354 365 E HN 0.418 nan 8.360 nan 0.000 0.441 366 F N -1.166 118.793 119.950 0.016 0.000 1.964 366 F HA 0.168 4.696 4.527 0.001 0.000 0.248 366 F C 1.255 177.067 175.800 0.019 0.000 1.051 366 F CA -0.139 57.876 58.000 0.024 0.000 1.221 366 F CB -0.082 38.947 39.000 0.048 0.000 1.497 366 F HN 0.152 nan 8.300 nan 0.000 0.653 367 K N 0.231 120.753 120.400 0.203 0.000 10.881 367 K HA -0.248 4.073 4.320 0.001 0.000 0.508 367 K C 1.178 177.832 176.600 0.091 0.000 0.426 367 K CA 1.587 57.938 56.287 0.107 0.000 1.827 367 K CB -2.333 30.196 32.500 0.048 0.000 0.800 367 K HN 0.507 nan 8.250 nan 0.000 1.232 368 G N 0.417 109.252 108.800 0.057 0.000 2.714 368 G HA2 0.151 4.111 3.960 0.001 0.000 0.278 368 G HA3 0.151 4.111 3.960 0.001 0.000 0.278 368 G C 1.201 176.133 174.900 0.055 0.000 1.288 368 G CA 1.305 46.426 45.100 0.036 0.000 1.027 368 G HN 0.800 nan 8.290 nan 0.000 0.607 369 V N -2.337 117.593 119.914 0.027 0.000 3.661 369 V HA 0.111 4.232 4.120 0.001 0.000 0.271 369 V C 2.116 178.229 176.094 0.032 0.000 1.315 369 V CA 1.248 63.563 62.300 0.026 0.000 1.072 369 V CB -0.057 31.767 31.823 0.001 0.000 0.830 369 V HN 0.437 nan 8.190 nan 0.000 0.443 370 V N 0.807 120.736 119.914 0.024 0.000 2.331 370 V HA -0.002 4.119 4.120 0.001 0.000 0.242 370 V C 2.592 178.719 176.094 0.054 0.000 1.034 370 V CA 1.884 64.197 62.300 0.022 0.000 1.027 370 V CB -0.980 30.837 31.823 -0.010 0.000 0.667 370 V HN 0.522 nan 8.190 nan 0.000 0.457 371 E N 1.415 121.649 120.200 0.055 0.000 2.031 371 E HA -0.212 4.139 4.350 0.001 0.000 0.193 371 E C 2.109 178.873 176.600 0.274 0.000 0.994 371 E CA 1.690 58.138 56.400 0.079 0.000 0.800 371 E CB -0.488 29.186 29.700 -0.043 0.000 0.752 371 E HN 0.519 nan 8.360 nan 0.000 0.447 372 N N -0.057 118.830 118.700 0.312 0.000 2.289 372 N HA -0.108 4.633 4.740 0.001 0.000 0.184 372 N C 1.463 177.067 175.510 0.158 0.000 1.016 372 N CA 0.417 53.657 53.050 0.317 0.000 0.872 372 N CB -0.010 38.605 38.487 0.213 0.000 0.973 372 N HN 0.100 nan 8.380 nan 0.000 0.433 373 I N -0.192 120.444 120.570 0.110 0.000 2.286 373 I HA -0.074 4.097 4.170 0.001 0.000 0.245 373 I C 1.570 177.733 176.117 0.077 0.000 1.104 373 I CA 0.547 61.886 61.300 0.065 0.000 1.397 373 I CB -0.160 37.864 38.000 0.041 0.000 1.072 373 I HN 0.015 nan 8.210 nan 0.000 0.417 374 I N 0.432 121.064 120.570 0.103 0.000 2.091 374 I HA -0.345 3.825 4.170 0.001 0.000 0.239 374 I C 2.480 178.660 176.117 0.104 0.000 1.061 374 I CA 1.827 63.187 61.300 0.100 0.000 1.317 374 I CB -0.568 37.500 38.000 0.114 0.000 1.031 374 I HN 0.253 nan 8.210 nan 0.000 0.401 375 I N -0.402 120.259 120.570 0.153 0.000 2.194 375 I HA -0.269 3.902 4.170 0.001 0.000 0.246 375 I C 1.712 177.848 176.117 0.032 0.000 1.093 375 I CA 1.741 63.098 61.300 0.096 0.000 1.355 375 I CB -0.239 37.779 38.000 0.030 0.000 1.046 375 I HN 0.524 nan 8.210 nan 0.000 0.413 376 G N -0.796 108.028 108.800 0.041 0.000 2.205 376 G HA2 -0.236 3.724 3.960 0.001 0.000 0.180 376 G HA3 -0.236 3.724 3.960 0.001 0.000 0.180 376 G C 0.049 174.981 174.900 0.054 0.000 1.004 376 G CA 0.116 45.236 45.100 0.032 0.000 0.670 376 G HN 0.568 nan 8.290 nan 0.000 0.496 377 H N 2.598 121.618 119.070 -0.084 0.000 2.489 377 H HA 0.566 5.123 4.556 0.001 0.000 0.322 377 H C -1.927 173.369 175.328 -0.054 0.000 1.091 377 H CA -1.581 54.409 56.048 -0.096 0.000 1.291 377 H CB 1.557 31.210 29.762 -0.182 0.000 1.436 377 H HN 0.126 nan 8.280 nan 0.000 0.480 378 P HA -0.074 nan 4.420 nan 0.000 0.262 378 P C 0.186 177.325 177.300 -0.269 0.000 1.182 378 P CA -0.092 62.852 63.100 -0.260 0.000 0.761 378 P CB 0.392 31.956 31.700 -0.227 0.000 0.795 379 I N 0.688 121.179 120.570 -0.131 0.000 2.710 379 I HA 0.070 4.240 4.170 0.001 0.000 0.286 379 I C 0.450 176.516 176.117 -0.085 0.000 1.181 379 I CA -0.054 61.196 61.300 -0.085 0.000 1.430 379 I CB -0.322 37.654 38.000 -0.040 0.000 1.367 379 I HN 0.158 nan 8.210 nan 0.000 0.577 380 K N 5.640 126.004 120.400 -0.059 0.000 2.968 380 K HA 0.339 4.659 4.320 0.001 0.000 0.249 380 K C -0.725 175.860 176.600 -0.025 0.000 1.062 380 K CA 0.027 56.289 56.287 -0.041 0.000 1.215 380 K CB -0.862 31.628 32.500 -0.018 0.000 1.097 380 K HN 0.646 nan 8.250 nan 0.000 0.462 381 L N -4.361 116.846 121.223 -0.027 0.000 2.434 381 L HA 0.881 5.221 4.340 0.001 0.000 0.260 381 L C 0.490 177.347 176.870 -0.021 0.000 0.983 381 L CA -0.833 53.995 54.840 -0.019 0.000 0.820 381 L CB 1.260 43.310 42.059 -0.015 0.000 1.361 381 L HN 0.178 nan 8.230 nan 0.000 0.410 382 G N 0.726 109.516 108.800 -0.015 0.000 2.498 382 G HA2 -0.286 3.675 3.960 0.001 0.000 0.245 382 G HA3 -0.286 3.675 3.960 0.001 0.000 0.245 382 G C 0.614 175.504 174.900 -0.016 0.000 1.204 382 G CA 0.405 45.496 45.100 -0.014 0.000 0.933 382 G HN 1.248 nan 8.290 nan 0.000 0.574 383 T N 1.288 115.832 114.554 -0.018 0.000 3.118 383 T HA 0.219 4.570 4.350 0.001 0.000 0.269 383 T C 1.901 176.586 174.700 -0.025 0.000 1.166 383 T CA 2.099 64.188 62.100 -0.018 0.000 1.073 383 T CB -0.820 68.038 68.868 -0.017 0.000 0.884 383 T HN 1.645 nan 8.240 nan 0.000 0.550 384 G N 0.056 108.838 108.800 -0.030 0.000 3.192 384 G HA2 0.233 4.193 3.960 0.001 0.000 0.239 384 G HA3 0.233 4.193 3.960 0.001 0.000 0.239 384 G C 1.113 175.993 174.900 -0.033 0.000 1.084 384 G CA 0.022 45.098 45.100 -0.041 0.000 0.784 384 G HN 0.572 nan 8.290 nan 0.000 0.540 385 M N 0.361 119.948 119.600 -0.022 0.000 2.534 385 M HA 0.362 4.843 4.480 0.001 0.000 0.263 385 M C 0.478 176.771 176.300 -0.011 0.000 1.152 385 M CA 0.248 55.538 55.300 -0.015 0.000 1.145 385 M CB 0.632 33.226 32.600 -0.011 0.000 1.333 385 M HN -0.107 nan 8.290 nan 0.000 0.477 386 V N 3.869 123.776 119.914 -0.012 0.000 2.508 386 V HA 0.145 4.265 4.120 0.001 0.000 0.281 386 V C -0.679 175.410 176.094 -0.008 0.000 1.041 386 V CA -0.242 62.053 62.300 -0.008 0.000 1.016 386 V CB 0.611 32.429 31.823 -0.008 0.000 0.984 386 V HN 0.526 nan 8.190 nan 0.000 0.478 387 E N 7.497 127.694 120.200 -0.006 0.000 2.129 387 E HA 0.520 4.870 4.350 0.001 0.000 0.268 387 E C -0.941 175.657 176.600 -0.003 0.000 0.900 387 E CA -0.711 55.687 56.400 -0.004 0.000 0.755 387 E CB 1.550 31.249 29.700 -0.002 0.000 1.117 387 E HN 0.627 nan 8.360 nan 0.000 0.410 388 L N 1.775 122.996 121.223 -0.003 0.000 2.448 388 L HA 0.620 4.960 4.340 0.001 0.000 0.258 388 L C 0.432 177.301 176.870 -0.001 0.000 1.104 388 L CA -0.906 53.932 54.840 -0.003 0.000 0.800 388 L CB 1.311 43.368 42.059 -0.003 0.000 1.241 388 L HN 0.490 nan 8.230 nan 0.000 0.472 389 T N 1.689 116.242 114.554 -0.001 0.000 3.143 389 T HA 0.418 4.769 4.350 0.001 0.000 0.312 389 T C 0.109 174.809 174.700 -0.001 0.000 0.986 389 T CA -0.582 61.518 62.100 -0.001 0.000 1.024 389 T CB 0.376 69.244 68.868 -0.000 0.000 1.030 389 T HN 0.581 nan 8.240 nan 0.000 0.448 390 M N 2.741 122.341 119.600 -0.000 0.000 7.318 390 M HA -0.218 4.262 4.480 0.001 0.000 0.099 390 M C 0.577 176.877 176.300 -0.000 0.000 0.480 390 M CA 1.489 56.789 55.300 -0.000 0.000 1.311 390 M CB -1.121 31.479 32.600 -0.000 0.000 0.421 390 M HN 0.982 nan 8.290 nan 0.000 0.158 391 R N -2.129 118.371 120.500 -0.000 0.000 2.111 391 R HA 0.135 4.475 4.340 0.001 0.000 0.159 391 R C -3.178 173.122 176.300 -0.000 0.000 1.052 391 R CA -0.661 55.439 56.100 -0.000 0.000 0.688 391 R CB -2.354 27.946 30.300 -0.001 0.000 1.338 391 R HN 0.452 nan 8.270 nan 0.000 0.346 392 P HA 0.064 nan 4.420 nan 0.000 0.245 392 P C 1.069 178.369 177.300 -0.000 0.000 1.347 392 P CA -0.099 63.000 63.100 -0.000 0.000 1.314 392 P CB -0.114 31.585 31.700 -0.000 0.000 1.679 393 I N 1.399 121.968 120.570 -0.000 0.000 3.515 393 I HA -0.116 4.055 4.170 0.001 0.000 0.276 393 I C 1.098 177.215 176.117 -0.000 0.000 1.311 393 I CA 0.626 61.926 61.300 -0.000 0.000 1.319 393 I CB -0.503 37.497 38.000 -0.000 0.000 1.346 393 I HN 0.267 nan 8.210 nan 0.000 0.617 394 L N 2.625 123.848 121.223 -0.000 0.000 2.408 394 L HA 0.184 4.525 4.340 0.001 0.000 0.260 394 L C 0.194 177.064 176.870 -0.000 0.000 1.305 394 L CA -0.541 54.299 54.840 -0.000 0.000 0.850 394 L CB -0.040 42.019 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 0.001 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