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 2ql6_1_P DATA FIRST_RESID 2 DATA SEQUENCE KTFIIGISGV TNSGKTTLAK NLQKHLPNCS VISQDDFFKP ESEIETDKNG DATA SEQUENCE FLQYDVLEAL NXEKXXSAIS CWXESARHXX XXXXXXXXXX IPILIIEGFL DATA SEQUENCE LFNYKPLDTI WNRSYFLTIP YEECKRRRST RVYQPPDSPG YFDGHVWPXY DATA SEQUENCE LKYRQEXQDI TWEVVYLDGT KSEEDLFLQV YEDLIQELAK Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.658 176.600 0.097 0.000 0.988 2 K CA 0.000 56.324 56.287 0.062 0.000 0.838 2 K CB 0.000 32.509 32.500 0.015 0.000 1.064 3 T N -1.719 112.927 114.554 0.153 0.000 2.909 3 T HA 0.643 4.998 4.350 0.008 0.000 0.299 3 T C -1.270 173.628 174.700 0.331 0.000 1.073 3 T CA -0.626 61.636 62.100 0.269 0.000 0.999 3 T CB 1.860 70.916 68.868 0.314 0.000 1.098 3 T HN 0.056 nan 8.240 nan 0.000 0.477 4 F N 2.940 123.022 119.950 0.219 0.000 2.427 4 F HA 0.630 5.161 4.527 0.007 0.000 0.348 4 F C -0.864 175.019 175.800 0.139 0.000 1.125 4 F CA -1.354 56.738 58.000 0.154 0.000 0.989 4 F CB 0.944 40.026 39.000 0.136 0.000 1.165 4 F HN 0.464 nan 8.300 nan 0.000 0.442 5 I N 7.498 127.980 120.570 -0.147 0.000 2.354 5 I HA 0.381 4.556 4.170 0.008 0.000 0.292 5 I C -0.265 175.845 176.117 -0.012 0.000 0.989 5 I CA -0.699 60.562 61.300 -0.065 0.000 1.188 5 I CB 1.346 39.299 38.000 -0.078 0.000 1.342 5 I HN 0.483 nan 8.210 nan 0.000 0.457 6 I N 4.695 125.355 120.570 0.151 0.000 2.465 6 I HA 0.544 4.719 4.170 0.008 0.000 0.291 6 I C 0.497 176.777 176.117 0.272 0.000 1.014 6 I CA -0.379 61.059 61.300 0.230 0.000 1.093 6 I CB 2.263 40.449 38.000 0.310 0.000 1.267 6 I HN 0.640 nan 8.210 nan 0.000 0.431 7 G N 6.712 115.578 108.800 0.110 0.000 2.388 7 G HA2 0.803 4.768 3.960 0.008 0.000 0.330 7 G HA3 0.803 4.768 3.960 0.008 0.000 0.330 7 G C -0.816 174.125 174.900 0.069 0.000 1.142 7 G CA -0.395 44.596 45.100 -0.182 0.000 0.908 7 G HN 0.509 nan 8.290 nan 0.000 0.473 8 I N 1.762 122.355 120.570 0.039 0.000 2.540 8 I HA 0.276 4.450 4.170 0.008 0.000 0.280 8 I C -0.020 176.067 176.117 -0.049 0.000 1.083 8 I CA -0.354 61.007 61.300 0.102 0.000 1.080 8 I CB 1.738 39.802 38.000 0.106 0.000 1.205 8 I HN 0.499 nan 8.210 nan 0.000 0.459 9 S N 3.700 119.341 115.700 -0.098 0.000 2.801 9 S HA 1.025 5.500 4.470 0.008 0.000 0.312 9 S C -0.321 174.077 174.600 -0.337 0.000 1.112 9 S CA -0.046 58.027 58.200 -0.212 0.000 0.943 9 S CB 2.175 65.117 63.200 -0.429 0.000 1.269 9 S HN 0.958 nan 8.310 nan 0.000 0.558 10 G N -0.312 108.279 108.800 -0.348 0.000 2.333 10 G HA2 0.248 4.213 3.960 0.008 0.000 0.330 10 G HA3 0.248 4.213 3.960 0.008 0.000 0.330 10 G C -0.871 173.997 174.900 -0.053 0.000 1.465 10 G CA -0.248 44.461 45.100 -0.651 0.000 0.996 10 G HN 1.081 nan 8.290 nan 0.000 0.655 11 V N 0.244 120.141 119.914 -0.028 0.000 3.178 11 V HA 0.478 4.603 4.120 0.008 0.000 0.306 11 V C 1.649 177.770 176.094 0.045 0.000 1.107 11 V CA 1.234 63.499 62.300 -0.057 0.000 1.195 11 V CB 1.370 32.813 31.823 -0.633 0.000 0.993 11 V HN 1.746 nan 8.190 nan 0.000 0.493 12 T N 4.364 118.987 114.554 0.115 0.000 2.946 12 T HA 0.018 4.373 4.350 0.008 0.000 0.312 12 T C 0.849 175.608 174.700 0.098 0.000 1.066 12 T CA 1.168 63.336 62.100 0.114 0.000 1.138 12 T CB -0.682 68.250 68.868 0.107 0.000 1.014 12 T HN 1.149 nan 8.240 nan 0.000 0.544 13 N N 1.136 119.887 118.700 0.085 0.000 2.713 13 N HA -0.226 4.519 4.740 0.008 0.000 0.251 13 N C 1.113 176.640 175.510 0.029 0.000 1.117 13 N CA 1.196 54.278 53.050 0.055 0.000 0.770 13 N CB -1.446 37.072 38.487 0.053 0.000 1.137 13 N HN 0.697 nan 8.380 nan 0.000 0.566 14 S N -2.000 113.713 115.700 0.022 0.000 2.461 14 S HA 0.294 4.768 4.470 0.008 0.000 0.228 14 S C 1.602 176.206 174.600 0.006 0.000 1.005 14 S CA 0.739 58.943 58.200 0.005 0.000 0.942 14 S CB 0.581 63.762 63.200 -0.032 0.000 0.776 14 S HN 1.027 nan 8.310 nan 0.000 0.514 15 G N 0.930 109.735 108.800 0.008 0.000 2.155 15 G HA2 -0.145 3.820 3.960 0.008 0.000 0.130 15 G HA3 -0.145 3.820 3.960 0.008 0.000 0.130 15 G C 0.598 175.504 174.900 0.011 0.000 1.027 15 G CA 0.069 45.174 45.100 0.009 0.000 0.705 15 G HN 0.403 nan 8.290 nan 0.000 0.496 16 K N -0.043 120.364 120.400 0.013 0.000 1.985 16 K HA -0.057 4.268 4.320 0.008 0.000 0.210 16 K C 2.525 179.141 176.600 0.027 0.000 1.047 16 K CA 1.893 58.192 56.287 0.020 0.000 0.932 16 K CB -0.397 32.119 32.500 0.026 0.000 0.716 16 K HN 0.238 nan 8.250 nan 0.000 0.439 17 T N 1.067 115.638 114.554 0.029 0.000 2.737 17 T HA -0.145 4.210 4.350 0.008 0.000 0.269 17 T C 1.923 176.628 174.700 0.008 0.000 1.040 17 T CA 1.925 64.038 62.100 0.023 0.000 1.142 17 T CB -0.411 68.467 68.868 0.017 0.000 0.861 17 T HN 0.318 nan 8.240 nan 0.000 0.456 18 T N 1.989 116.544 114.554 0.002 0.000 2.821 18 T HA 0.005 4.360 4.350 0.008 0.000 0.267 18 T C 1.835 176.531 174.700 -0.007 0.000 1.046 18 T CA 0.664 62.757 62.100 -0.012 0.000 1.139 18 T CB -0.339 68.521 68.868 -0.014 0.000 0.871 18 T HN 0.127 nan 8.240 nan 0.000 0.454 19 L N 1.492 122.725 121.223 0.016 0.000 2.072 19 L HA 0.266 4.611 4.340 0.008 0.000 0.205 19 L C 2.591 179.493 176.870 0.054 0.000 1.079 19 L CA 1.605 56.471 54.840 0.043 0.000 0.752 19 L CB -1.182 40.899 42.059 0.037 0.000 0.906 19 L HN 0.198 nan 8.230 nan 0.000 0.436 20 A N -0.472 122.374 122.820 0.043 0.000 1.902 20 A HA -0.186 4.139 4.320 0.008 0.000 0.217 20 A C 2.229 179.833 177.584 0.035 0.000 1.181 20 A CA 1.665 53.734 52.037 0.052 0.000 0.623 20 A CB -0.489 18.539 19.000 0.047 0.000 0.818 20 A HN 0.375 nan 8.150 nan 0.000 0.443 21 K N 0.350 120.752 120.400 0.003 0.000 2.057 21 K HA -0.102 4.223 4.320 0.008 0.000 0.207 21 K C 1.708 178.269 176.600 -0.066 0.000 1.049 21 K CA 1.345 57.615 56.287 -0.027 0.000 0.931 21 K CB -0.668 31.807 32.500 -0.042 0.000 0.714 21 K HN 0.507 nan 8.250 nan 0.000 0.440 22 N N 1.266 119.905 118.700 -0.101 0.000 2.039 22 N HA -0.114 4.631 4.740 0.008 0.000 0.193 22 N C 2.120 177.563 175.510 -0.111 0.000 1.044 22 N CA 1.016 53.907 53.050 -0.265 0.000 0.847 22 N CB -0.565 37.631 38.487 -0.485 0.000 1.030 22 N HN 0.101 nan 8.380 nan 0.000 0.422 23 L N 1.238 122.552 121.223 0.151 0.000 2.013 23 L HA -0.271 4.074 4.340 0.008 0.000 0.212 23 L C 2.739 179.719 176.870 0.183 0.000 1.073 23 L CA 1.512 56.545 54.840 0.320 0.000 0.753 23 L CB -0.648 41.565 42.059 0.257 0.000 0.890 23 L HN 0.267 nan 8.230 nan 0.000 0.432 24 Q N 0.695 120.550 119.800 0.092 0.000 2.096 24 Q HA -0.277 4.068 4.340 0.008 0.000 0.208 24 Q C 2.119 178.114 176.000 -0.007 0.000 0.993 24 Q CA 2.110 57.944 55.803 0.051 0.000 0.862 24 Q CB -0.049 28.701 28.738 0.021 0.000 0.915 24 Q HN 0.372 nan 8.270 nan 0.000 0.416 25 K N -1.016 119.319 120.400 -0.110 0.000 2.097 25 K HA -0.166 4.159 4.320 0.008 0.000 0.206 25 K C 1.409 177.772 176.600 -0.395 0.000 1.049 25 K CA 1.635 57.745 56.287 -0.297 0.000 0.933 25 K CB -0.100 32.109 32.500 -0.485 0.000 0.717 25 K HN 0.522 nan 8.250 nan 0.000 0.442 26 H N -0.708 118.352 119.070 -0.015 0.000 2.549 26 H HA 0.257 4.820 4.556 0.011 0.000 0.279 26 H C -0.286 175.149 175.328 0.178 0.000 1.018 26 H CA -0.162 55.912 56.048 0.044 0.000 1.175 26 H CB 0.312 30.039 29.762 -0.058 0.000 1.485 26 H HN -0.072 nan 8.280 nan 0.000 0.543 27 L N 3.495 124.857 121.223 0.230 0.000 2.296 27 L HA 0.362 4.707 4.340 0.008 0.000 0.286 27 L C -2.208 174.762 176.870 0.166 0.000 1.023 27 L CA -2.100 52.890 54.840 0.251 0.000 0.812 27 L CB 1.744 43.950 42.059 0.246 0.000 1.223 27 L HN 0.021 nan 8.230 nan 0.000 0.421 28 P HA 0.121 nan 4.420 nan 0.000 0.285 28 P C -0.501 176.874 177.300 0.125 0.000 1.259 28 P CA -0.284 62.886 63.100 0.117 0.000 0.794 28 P CB 1.094 32.854 31.700 0.100 0.000 0.940 29 N N 0.216 118.987 118.700 0.119 0.000 2.727 29 N HA -0.170 4.575 4.740 0.008 0.000 0.251 29 N C -1.260 174.372 175.510 0.203 0.000 1.040 29 N CA 0.423 53.559 53.050 0.142 0.000 0.712 29 N CB -1.668 36.894 38.487 0.125 0.000 0.912 29 N HN 0.544 nan 8.380 nan 0.000 0.545 30 C N 0.825 120.235 119.300 0.184 0.000 2.408 30 C HA 0.824 5.289 4.460 0.008 0.000 0.321 30 C C 0.213 175.306 174.990 0.170 0.000 1.245 30 C CA -0.205 58.928 59.018 0.192 0.000 1.523 30 C CB 0.921 28.756 27.740 0.159 0.000 2.178 30 C HN 0.502 nan 8.230 nan 0.000 0.488 31 S N 2.714 118.508 115.700 0.156 0.000 2.638 31 S HA 0.842 5.317 4.470 0.008 0.000 0.302 31 S C -1.082 173.506 174.600 -0.020 0.000 1.096 31 S CA -0.580 57.676 58.200 0.094 0.000 0.953 31 S CB 1.865 65.170 63.200 0.175 0.000 1.107 31 S HN 0.711 nan 8.310 nan 0.000 0.503 32 V N 2.104 122.016 119.914 -0.004 0.000 2.709 32 V HA 0.566 4.690 4.120 0.008 0.000 0.308 32 V C -0.967 175.129 176.094 0.004 0.000 1.062 32 V CA -0.546 61.749 62.300 -0.008 0.000 0.901 32 V CB 1.560 33.399 31.823 0.026 0.000 1.003 32 V HN 0.760 nan 8.190 nan 0.000 0.425 33 I N 2.557 123.127 120.570 0.001 0.000 2.465 33 I HA 0.491 4.666 4.170 0.008 0.000 0.291 33 I C -0.190 175.983 176.117 0.093 0.000 1.014 33 I CA -0.292 61.044 61.300 0.060 0.000 1.093 33 I CB 2.257 40.263 38.000 0.010 0.000 1.267 33 I HN 0.491 nan 8.210 nan 0.000 0.431 34 S N 4.225 120.020 115.700 0.157 0.000 2.433 34 S HA 0.158 4.633 4.470 0.008 0.000 0.310 34 S C 0.677 175.425 174.600 0.247 0.000 1.097 34 S CA -0.538 57.756 58.200 0.156 0.000 1.103 34 S CB 1.698 64.975 63.200 0.128 0.000 0.992 34 S HN 0.728 nan 8.310 nan 0.000 0.469 35 Q N 2.251 122.152 119.800 0.168 0.000 2.364 35 Q HA -0.166 4.179 4.340 0.008 0.000 0.209 35 Q C 0.421 176.523 176.000 0.171 0.000 0.977 35 Q CA 1.431 57.318 55.803 0.139 0.000 0.885 35 Q CB 0.055 28.794 28.738 0.001 0.000 0.941 35 Q HN 0.666 nan 8.270 nan 0.000 0.464 36 D N 0.505 121.032 120.400 0.211 0.000 2.347 36 D HA -0.095 4.550 4.640 0.008 0.000 0.215 36 D C 0.519 176.997 176.300 0.296 0.000 0.976 36 D CA 0.531 54.712 54.000 0.301 0.000 0.884 36 D CB 0.120 41.129 40.800 0.348 0.000 0.915 36 D HN 0.364 nan 8.370 nan 0.000 0.526 37 D N -0.212 120.277 120.400 0.148 0.000 2.349 37 D HA -0.018 4.626 4.640 0.008 0.000 0.224 37 D C 0.678 176.736 176.300 -0.404 0.000 1.029 37 D CA 0.245 54.173 54.000 -0.120 0.000 0.879 37 D CB -0.005 40.638 40.800 -0.262 0.000 0.906 37 D HN 0.274 nan 8.370 nan 0.000 0.528 38 F N -0.501 119.472 119.950 0.037 0.000 2.708 38 F HA 0.254 4.785 4.527 0.007 0.000 0.300 38 F C 0.406 176.209 175.800 0.006 0.000 1.118 38 F CA -0.644 57.353 58.000 -0.005 0.000 1.307 38 F CB -0.042 38.909 39.000 -0.081 0.000 0.986 38 F HN -0.264 nan 8.300 nan 0.000 0.522 39 F N 1.539 121.592 119.950 0.172 0.000 2.471 39 F HA 0.207 4.738 4.527 0.007 0.000 0.353 39 F C 1.142 177.017 175.800 0.125 0.000 1.113 39 F CA -0.354 57.755 58.000 0.183 0.000 1.262 39 F CB 0.579 39.713 39.000 0.224 0.000 1.146 39 F HN -0.167 nan 8.300 nan 0.000 0.578 40 K N 4.267 124.865 120.400 0.330 0.000 2.230 40 K HA 0.169 4.494 4.320 0.008 0.000 0.253 40 K C -2.224 174.479 176.600 0.172 0.000 1.008 40 K CA -1.424 54.974 56.287 0.185 0.000 0.910 40 K CB -0.058 32.512 32.500 0.118 0.000 0.994 40 K HN 0.303 nan 8.250 nan 0.000 0.495 41 P HA -0.038 nan 4.420 nan 0.000 0.272 41 P C 0.086 177.434 177.300 0.081 0.000 1.223 41 P CA 0.151 63.306 63.100 0.092 0.000 0.784 41 P CB 0.748 32.484 31.700 0.061 0.000 0.923 42 E N 1.224 121.481 120.200 0.094 0.000 2.147 42 E HA -0.218 4.137 4.350 0.008 0.000 0.199 42 E C 1.702 178.329 176.600 0.045 0.000 1.005 42 E CA 1.984 58.444 56.400 0.100 0.000 0.810 42 E CB -0.149 29.607 29.700 0.094 0.000 0.736 42 E HN 0.531 nan 8.360 nan 0.000 0.460 43 S N -0.342 115.379 115.700 0.036 0.000 2.507 43 S HA -0.088 4.387 4.470 0.008 0.000 0.235 43 S C 1.428 176.036 174.600 0.013 0.000 0.988 43 S CA 0.761 58.974 58.200 0.022 0.000 0.944 43 S CB 0.033 63.246 63.200 0.022 0.000 0.762 43 S HN 0.278 nan 8.310 nan 0.000 0.526 44 E N 0.061 120.268 120.200 0.011 0.000 2.452 44 E HA 0.216 4.571 4.350 0.008 0.000 0.197 44 E C -0.119 176.466 176.600 -0.026 0.000 1.022 44 E CA -0.224 56.179 56.400 0.005 0.000 0.890 44 E CB 0.256 29.971 29.700 0.024 0.000 0.918 44 E HN 0.452 nan 8.360 nan 0.000 0.496 45 I N 2.011 122.538 120.570 -0.073 0.000 2.720 45 I HA 0.105 4.280 4.170 0.008 0.000 0.287 45 I C 0.575 176.640 176.117 -0.088 0.000 1.090 45 I CA 0.180 61.381 61.300 -0.164 0.000 1.384 45 I CB 0.532 38.285 38.000 -0.411 0.000 1.420 45 I HN -0.058 nan 8.210 nan 0.000 0.575 46 E N 1.884 122.039 120.200 -0.075 0.000 2.244 46 E HA 0.462 4.817 4.350 0.008 0.000 0.266 46 E C -0.532 176.065 176.600 -0.005 0.000 0.914 46 E CA -0.733 55.654 56.400 -0.021 0.000 0.794 46 E CB 2.095 31.797 29.700 0.003 0.000 1.210 46 E HN 0.645 nan 8.360 nan 0.000 0.414 47 T N -0.570 113.994 114.554 0.018 0.000 2.779 47 T HA 0.267 4.622 4.350 0.008 0.000 0.280 47 T C -0.142 174.586 174.700 0.047 0.000 0.987 47 T CA -1.088 61.037 62.100 0.042 0.000 0.966 47 T CB 0.920 69.810 68.868 0.036 0.000 0.933 47 T HN 0.438 nan 8.240 nan 0.000 0.442 48 D N 3.156 123.605 120.400 0.082 0.000 2.314 48 D HA 0.134 4.779 4.640 0.008 0.000 0.252 48 D C 1.258 177.579 176.300 0.034 0.000 1.295 48 D CA -0.468 53.581 54.000 0.082 0.000 0.995 48 D CB 0.570 41.460 40.800 0.150 0.000 1.125 48 D HN 0.609 nan 8.370 nan 0.000 0.537 49 K N -0.820 119.599 120.400 0.033 0.000 2.074 49 K HA -0.119 4.206 4.320 0.008 0.000 0.209 49 K C 1.346 177.917 176.600 -0.047 0.000 1.048 49 K CA 1.480 57.768 56.287 0.002 0.000 0.926 49 K CB -0.317 32.194 32.500 0.017 0.000 0.713 49 K HN 0.359 nan 8.250 nan 0.000 0.444 50 N N 0.168 118.817 118.700 -0.085 0.000 2.449 50 N HA 0.009 4.754 4.740 0.008 0.000 0.191 50 N C 0.354 175.598 175.510 -0.442 0.000 1.161 50 N CA 0.915 53.813 53.050 -0.253 0.000 0.863 50 N CB 0.930 39.242 38.487 -0.291 0.000 0.980 50 N HN 0.376 nan 8.380 nan 0.000 0.458 51 G N 1.108 109.763 108.800 -0.241 0.000 2.289 51 G HA2 -0.267 3.698 3.960 0.008 0.000 0.280 51 G HA3 -0.267 3.698 3.960 0.008 0.000 0.280 51 G C -0.488 174.332 174.900 -0.134 0.000 1.089 51 G CA -0.411 44.582 45.100 -0.179 0.000 0.939 51 G HN 0.368 nan 8.290 nan 0.000 0.499 52 F N -0.109 119.878 119.950 0.061 0.000 2.427 52 F HA 0.471 5.004 4.527 0.009 0.000 0.348 52 F C 1.112 176.918 175.800 0.010 0.000 1.125 52 F CA -1.332 56.727 58.000 0.099 0.000 0.989 52 F CB 1.274 40.319 39.000 0.075 0.000 1.165 52 F HN -0.049 nan 8.300 nan 0.000 0.442 53 L N 4.861 126.257 121.223 0.289 0.000 2.513 53 L HA 0.003 4.348 4.340 0.008 0.000 0.272 53 L C 0.322 177.187 176.870 -0.008 0.000 1.187 53 L CA -0.225 54.705 54.840 0.150 0.000 0.895 53 L CB 0.249 42.466 42.059 0.264 0.000 1.147 53 L HN 0.497 nan 8.230 nan 0.000 0.483 54 Q N 4.417 124.163 119.800 -0.089 0.000 2.664 54 Q HA 0.029 4.374 4.340 0.008 0.000 0.223 54 Q C -0.120 175.946 176.000 0.110 0.000 1.298 54 Q CA 0.329 56.123 55.803 -0.015 0.000 0.965 54 Q CB 0.016 28.803 28.738 0.081 0.000 1.510 54 Q HN 0.562 nan 8.270 nan 0.000 0.567 55 Y N -0.282 120.244 120.300 0.376 0.000 2.503 55 Y HA 0.022 4.577 4.550 0.009 0.000 0.277 55 Y C 0.597 176.838 175.900 0.569 0.000 1.102 55 Y CA 0.174 58.521 58.100 0.412 0.000 1.261 55 Y CB 0.899 39.479 38.460 0.199 0.000 1.096 55 Y HN 0.350 nan 8.280 nan 0.000 0.546 56 D N 0.501 121.321 120.400 0.700 0.000 2.881 56 D HA 0.153 4.798 4.640 0.008 0.000 0.240 56 D C -0.743 175.741 176.300 0.307 0.000 1.249 56 D CA 0.297 54.605 54.000 0.513 0.000 0.839 56 D CB -0.036 40.838 40.800 0.124 0.000 1.042 56 D HN 0.003 nan 8.370 nan 0.000 0.475 57 V N -3.112 116.990 119.914 0.313 0.000 2.971 57 V HA 0.310 4.435 4.120 0.008 0.000 0.309 57 V C 1.157 177.312 176.094 0.102 0.000 1.130 57 V CA -1.011 61.373 62.300 0.141 0.000 0.964 57 V CB 1.809 33.721 31.823 0.148 0.000 1.029 57 V HN -0.066 nan 8.190 nan 0.000 0.427 58 L N 0.188 121.418 121.223 0.012 0.000 2.189 58 L HA -0.135 4.210 4.340 0.008 0.000 0.214 58 L C 2.209 179.101 176.870 0.036 0.000 1.097 58 L CA 1.644 56.478 54.840 -0.011 0.000 0.764 58 L CB -0.227 41.857 42.059 0.042 0.000 0.900 58 L HN 0.860 nan 8.230 nan 0.000 0.436 59 E N -0.199 120.042 120.200 0.069 0.000 2.478 59 E HA -0.071 4.283 4.350 0.008 0.000 0.198 59 E C 1.622 178.268 176.600 0.076 0.000 1.046 59 E CA 0.745 57.187 56.400 0.070 0.000 0.870 59 E CB -0.033 29.707 29.700 0.067 0.000 0.818 59 E HN 0.397 nan 8.360 nan 0.000 0.527 60 A N -0.102 122.787 122.820 0.115 0.000 2.387 60 A HA 0.305 4.630 4.320 0.008 0.000 0.234 60 A C 0.097 177.806 177.584 0.209 0.000 1.253 60 A CA -0.078 52.052 52.037 0.155 0.000 0.894 60 A CB 0.125 19.262 19.000 0.229 0.000 0.963 60 A HN 0.107 nan 8.150 nan 0.000 0.508 61 L N 0.386 121.655 121.223 0.077 0.000 2.381 61 L HA 0.404 4.749 4.340 0.008 0.000 0.268 61 L C -0.294 176.588 176.870 0.020 0.000 0.997 61 L CA -0.784 54.054 54.840 -0.003 0.000 0.818 61 L CB 1.729 43.681 42.059 -0.178 0.000 1.310 61 L HN 0.096 nan 8.230 nan 0.000 0.416 69 A N 1.935 124.780 122.820 0.042 0.000 1.969 69 A HA 0.251 4.576 4.320 0.008 0.000 0.218 69 A C 1.828 179.470 177.584 0.096 0.000 1.169 69 A CA 1.420 53.520 52.037 0.105 0.000 0.635 69 A CB -0.730 18.378 19.000 0.180 0.000 0.810 69 A HN 0.627 nan 8.150 nan 0.000 0.445 70 I N -0.487 120.091 120.570 0.013 0.000 2.439 70 I HA -0.147 4.028 4.170 0.008 0.000 0.251 70 I C 2.388 178.576 176.117 0.118 0.000 1.139 70 I CA 1.157 62.476 61.300 0.033 0.000 1.438 70 I CB -0.183 37.762 38.000 -0.092 0.000 1.085 70 I HN 0.196 nan 8.210 nan 0.000 0.427 71 S N -0.109 115.629 115.700 0.063 0.000 2.406 71 S HA -0.131 4.344 4.470 0.008 0.000 0.228 71 S C 2.160 176.808 174.600 0.080 0.000 1.020 71 S CA 0.830 59.066 58.200 0.059 0.000 0.965 71 S CB -0.304 62.910 63.200 0.022 0.000 0.798 71 S HN 0.467 nan 8.310 nan 0.000 0.488 72 C N 0.400 119.760 119.300 0.100 0.000 2.436 72 C HA -0.023 4.442 4.460 0.008 0.000 0.277 72 C C 1.655 176.706 174.990 0.102 0.000 1.241 72 C CA -0.421 58.652 59.018 0.091 0.000 1.721 72 C CB -0.954 26.851 27.740 0.108 0.000 2.043 72 C HN 0.764 nan 8.230 nan 0.000 0.472 76 S N 0.966 116.508 115.700 -0.264 0.000 2.453 76 S HA 0.228 4.703 4.470 0.008 0.000 0.231 76 S C 2.034 176.370 174.600 -0.439 0.000 1.005 76 S CA 0.696 58.747 58.200 -0.248 0.000 0.949 76 S CB -0.071 63.048 63.200 -0.135 0.000 0.774 76 S HN 0.587 nan 8.310 nan 0.000 0.510 77 A N 2.415 124.858 122.820 -0.629 0.000 2.014 77 A HA 0.096 4.421 4.320 0.008 0.000 0.218 77 A C 2.161 179.444 177.584 -0.500 0.000 1.163 77 A CA 0.575 52.198 52.037 -0.690 0.000 0.652 77 A CB -0.519 17.793 19.000 -1.147 0.000 0.808 77 A HN 0.582 nan 8.150 nan 0.000 0.449 78 R N -0.196 119.934 120.500 -0.617 0.000 2.366 78 R HA 0.020 4.365 4.340 0.008 0.000 0.201 78 R C -0.340 175.679 176.300 -0.467 0.000 1.057 78 R CA 0.465 56.244 56.100 -0.534 0.000 1.086 78 R CB -0.275 29.707 30.300 -0.531 0.000 0.914 78 R HN 0.622 nan 8.270 nan 0.000 0.476 93 P HA 0.351 nan 4.420 nan 0.000 0.267 93 P C -1.007 176.609 177.300 0.527 0.000 1.209 93 P CA 0.302 63.575 63.100 0.289 0.000 0.763 93 P CB 0.414 32.148 31.700 0.057 0.000 0.816 94 I N 3.760 124.638 120.570 0.514 0.000 2.433 94 I HA 0.386 4.561 4.170 0.008 0.000 0.292 94 I C -0.476 175.737 176.117 0.160 0.000 1.001 94 I CA -0.944 60.584 61.300 0.380 0.000 1.119 94 I CB 1.814 39.986 38.000 0.286 0.000 1.289 94 I HN 0.136 nan 8.210 nan 0.000 0.438 95 L N 8.107 129.220 121.223 -0.182 0.000 2.372 95 L HA 0.569 4.914 4.340 0.008 0.000 0.273 95 L C -0.852 175.893 176.870 -0.208 0.000 0.989 95 L CA -0.088 54.403 54.840 -0.582 0.000 0.841 95 L CB 1.147 42.335 42.059 -1.451 0.000 1.225 95 L HN 0.396 nan 8.230 nan 0.000 0.414 96 I N 6.210 126.723 120.570 -0.095 0.000 2.331 96 I HA 0.351 4.526 4.170 0.008 0.000 0.292 96 I C -0.417 175.707 176.117 0.012 0.000 0.998 96 I CA -0.290 61.029 61.300 0.031 0.000 1.267 96 I CB 1.180 39.222 38.000 0.070 0.000 1.386 96 I HN 0.499 nan 8.210 nan 0.000 0.476 97 I N 6.447 127.075 120.570 0.097 0.000 2.382 97 I HA 0.197 4.372 4.170 0.008 0.000 0.285 97 I C -0.313 175.866 176.117 0.104 0.000 1.007 97 I CA -0.572 60.792 61.300 0.107 0.000 1.142 97 I CB 1.290 39.424 38.000 0.225 0.000 1.289 97 I HN 0.587 nan 8.210 nan 0.000 0.453 98 E N 5.653 125.892 120.200 0.065 0.000 2.191 98 E HA 0.888 5.243 4.350 0.008 0.000 0.274 98 E C -0.375 176.250 176.600 0.043 0.000 0.948 98 E CA -0.761 55.667 56.400 0.046 0.000 0.802 98 E CB 2.095 31.828 29.700 0.055 0.000 1.137 98 E HN 0.658 nan 8.360 nan 0.000 0.397 99 G N 1.565 110.372 108.800 0.012 0.000 2.596 99 G HA2 0.270 4.235 3.960 0.008 0.000 0.296 99 G HA3 0.270 4.235 3.960 0.008 0.000 0.296 99 G C -0.489 174.413 174.900 0.003 0.000 1.513 99 G CA -0.606 44.518 45.100 0.039 0.000 0.851 99 G HN 0.687 nan 8.290 nan 0.000 0.548 100 F N 0.134 120.028 119.950 -0.095 0.000 2.802 100 F HA 0.571 5.103 4.527 0.007 0.000 0.300 100 F C 0.382 176.001 175.800 -0.302 0.000 1.168 100 F CA -0.010 57.927 58.000 -0.105 0.000 1.433 100 F CB 0.305 39.295 39.000 -0.017 0.000 1.115 100 F HN 0.219 nan 8.300 nan 0.000 0.582 101 L N 1.619 122.194 121.223 -1.079 0.000 2.492 101 L HA 0.389 4.734 4.340 0.008 0.000 0.259 101 L C -0.517 176.001 176.870 -0.586 0.000 1.229 101 L CA -0.104 53.981 54.840 -1.260 0.000 0.903 101 L CB 1.200 42.334 42.059 -1.541 0.000 1.114 101 L HN 0.236 nan 8.230 nan 0.000 0.494 102 L N 0.780 121.822 121.223 -0.302 0.000 2.694 102 L HA 0.244 4.589 4.340 0.008 0.000 0.228 102 L C 0.767 177.805 176.870 0.280 0.000 1.048 102 L CA 0.249 55.036 54.840 -0.087 0.000 0.887 102 L CB 0.051 41.950 42.059 -0.267 0.000 1.265 102 L HN 0.297 nan 8.230 nan 0.000 0.492 103 F N 1.229 121.484 119.950 0.508 0.000 2.804 103 F HA 0.060 4.591 4.527 0.006 0.000 0.303 103 F C 1.695 177.748 175.800 0.423 0.000 1.154 103 F CA -0.145 58.158 58.000 0.506 0.000 1.401 103 F CB -0.740 38.396 39.000 0.227 0.000 1.106 103 F HN 0.285 nan 8.300 nan 0.000 0.568 104 N N -1.214 117.820 118.700 0.556 0.000 2.171 104 N HA -0.055 4.690 4.740 0.008 0.000 0.212 104 N C -0.447 175.258 175.510 0.325 0.000 1.184 104 N CA -0.151 53.130 53.050 0.384 0.000 0.888 104 N CB -0.422 38.308 38.487 0.404 0.000 1.038 104 N HN 0.221 nan 8.380 nan 0.000 0.517 105 Y N 2.677 123.108 120.300 0.219 0.000 2.454 105 Y HA 0.346 4.901 4.550 0.008 0.000 0.345 105 Y C 1.104 177.091 175.900 0.145 0.000 0.970 105 Y CA -0.848 57.323 58.100 0.118 0.000 1.204 105 Y CB 0.946 39.440 38.460 0.057 0.000 1.122 105 Y HN -0.250 nan 8.280 nan 0.000 0.514 106 K N 4.701 125.011 120.400 -0.150 0.000 2.113 106 K HA -0.123 4.202 4.320 0.008 0.000 0.208 106 K C -0.860 175.626 176.600 -0.189 0.000 1.047 106 K CA 1.431 57.653 56.287 -0.109 0.000 0.928 106 K CB -1.386 31.036 32.500 -0.130 0.000 0.716 106 K HN 0.547 nan 8.250 nan 0.000 0.446 107 P HA -0.104 nan 4.420 nan 0.000 0.218 107 P C 1.352 178.531 177.300 -0.201 0.000 1.146 107 P CA 1.013 63.955 63.100 -0.265 0.000 0.813 107 P CB 0.039 31.564 31.700 -0.293 0.000 0.778 108 L N -1.299 119.834 121.223 -0.149 0.000 2.341 108 L HA -0.073 4.272 4.340 0.008 0.000 0.214 108 L C 1.726 178.171 176.870 -0.708 0.000 1.115 108 L CA 0.794 55.362 54.840 -0.452 0.000 0.820 108 L CB -0.784 41.057 42.059 -0.364 0.000 0.944 108 L HN -0.089 nan 8.230 nan 0.000 0.452 109 D N -0.088 120.110 120.400 -0.337 0.000 2.170 109 D HA -0.215 4.430 4.640 0.008 0.000 0.193 109 D C 1.758 177.674 176.300 -0.641 0.000 1.004 109 D CA 2.035 55.706 54.000 -0.549 0.000 0.860 109 D CB -0.453 40.241 40.800 -0.177 0.000 0.931 109 D HN 0.336 nan 8.370 nan 0.000 0.448 110 T N -2.253 112.045 114.554 -0.425 0.000 3.330 110 T HA 0.354 4.709 4.350 0.008 0.000 0.249 110 T C 1.377 175.862 174.700 -0.358 0.000 0.980 110 T CA -0.190 61.711 62.100 -0.333 0.000 0.920 110 T CB -0.417 68.325 68.868 -0.210 0.000 1.065 110 T HN 0.148 nan 8.240 nan 0.000 0.588 111 I N -1.957 118.295 120.570 -0.530 0.000 4.706 111 I HA 0.307 4.482 4.170 0.008 0.000 0.321 111 I C 0.139 176.004 176.117 -0.418 0.000 1.249 111 I CA -0.897 60.111 61.300 -0.486 0.000 1.321 111 I CB 0.476 38.119 38.000 -0.595 0.000 1.342 111 I HN 0.296 nan 8.210 nan 0.000 0.463 112 W N 3.287 124.393 121.300 -0.323 0.000 2.257 112 W HA -0.004 4.662 4.660 0.011 0.000 0.337 112 W C 1.304 177.600 176.519 -0.373 0.000 1.321 112 W CA -0.248 56.898 57.345 -0.333 0.000 1.267 112 W CB 0.187 29.391 29.460 -0.426 0.000 1.187 112 W HN 0.045 nan 8.180 nan 0.000 0.565 113 N N 1.169 119.778 118.700 -0.152 0.000 2.463 113 N HA 0.088 4.833 4.740 0.008 0.000 0.183 113 N C 0.014 175.322 175.510 -0.337 0.000 1.064 113 N CA 0.410 53.205 53.050 -0.425 0.000 0.879 113 N CB 0.371 38.214 38.487 -1.073 0.000 1.148 113 N HN 0.283 nan 8.380 nan 0.000 0.451 114 R N -0.301 120.057 120.500 -0.237 0.000 2.626 114 R HA 0.422 4.767 4.340 0.008 0.000 0.274 114 R C -1.704 174.428 176.300 -0.280 0.000 1.031 114 R CA -0.287 55.688 56.100 -0.209 0.000 0.898 114 R CB 1.619 31.904 30.300 -0.024 0.000 1.222 114 R HN -0.207 nan 8.270 nan 0.000 0.455 115 S N 2.342 117.740 115.700 -0.503 0.000 2.557 115 S HA 0.603 5.078 4.470 0.008 0.000 0.291 115 S C -1.655 172.563 174.600 -0.637 0.000 1.116 115 S CA -0.585 57.291 58.200 -0.540 0.000 0.992 115 S CB 0.952 63.721 63.200 -0.718 0.000 1.028 115 S HN 0.431 nan 8.310 nan 0.000 0.484 116 Y N 1.204 121.499 120.300 -0.008 0.000 2.425 116 Y HA 0.629 5.188 4.550 0.015 0.000 0.344 116 Y C -0.837 175.152 175.900 0.148 0.000 0.969 116 Y CA -0.923 57.188 58.100 0.020 0.000 1.052 116 Y CB 1.525 40.014 38.460 0.048 0.000 1.215 116 Y HN 0.685 nan 8.280 nan 0.000 0.451 117 F N 4.220 124.182 119.950 0.019 0.000 2.499 117 F HA 0.583 5.116 4.527 0.010 0.000 0.333 117 F C -1.456 174.416 175.800 0.121 0.000 1.138 117 F CA -0.841 57.185 58.000 0.043 0.000 0.945 117 F CB 0.791 39.640 39.000 -0.252 0.000 1.181 117 F HN 0.349 nan 8.300 nan 0.000 0.435 118 L N 5.455 126.559 121.223 -0.199 0.000 2.305 118 L HA 0.455 4.800 4.340 0.008 0.000 0.281 118 L C -0.108 176.738 176.870 -0.041 0.000 1.085 118 L CA -0.155 54.653 54.840 -0.052 0.000 0.813 118 L CB 1.431 43.452 42.059 -0.064 0.000 1.157 118 L HN 0.581 nan 8.230 nan 0.000 0.436 119 T N 4.185 118.840 114.554 0.168 0.000 2.807 119 T HA 0.623 4.978 4.350 0.008 0.000 0.279 119 T C -0.783 174.017 174.700 0.167 0.000 0.993 119 T CA -0.333 61.916 62.100 0.248 0.000 0.970 119 T CB 1.846 70.942 68.868 0.380 0.000 0.950 119 T HN 0.217 nan 8.240 nan 0.000 0.441 120 I N 4.245 124.909 120.570 0.156 0.000 2.647 120 I HA 0.536 4.711 4.170 0.008 0.000 0.295 120 I C -2.499 173.728 176.117 0.184 0.000 1.078 120 I CA -2.434 58.941 61.300 0.126 0.000 1.048 120 I CB 2.110 40.153 38.000 0.071 0.000 1.239 120 I HN 0.394 nan 8.210 nan 0.000 0.421 121 P HA 0.108 nan 4.420 nan 0.000 0.272 121 P C 0.027 177.361 177.300 0.057 0.000 1.230 121 P CA 0.087 63.275 63.100 0.146 0.000 0.788 121 P CB 0.305 32.058 31.700 0.088 0.000 0.949 122 Y N 1.895 122.101 120.300 -0.156 0.000 2.151 122 Y HA -0.303 4.252 4.550 0.009 0.000 0.284 122 Y C 1.699 177.384 175.900 -0.357 0.000 1.166 122 Y CA 2.050 59.789 58.100 -0.602 0.000 1.163 122 Y CB -0.295 37.754 38.460 -0.685 0.000 0.974 122 Y HN 0.368 nan 8.280 nan 0.000 0.511 123 E N -0.065 119.976 120.200 -0.265 0.000 2.107 123 E HA -0.149 4.206 4.350 0.008 0.000 0.191 123 E C 2.024 178.447 176.600 -0.296 0.000 0.982 123 E CA 1.303 57.518 56.400 -0.308 0.000 0.809 123 E CB -0.278 29.369 29.700 -0.089 0.000 0.756 123 E HN 0.472 nan 8.360 nan 0.000 0.459 124 E N 0.367 120.456 120.200 -0.184 0.000 2.072 124 E HA -0.120 4.235 4.350 0.008 0.000 0.190 124 E C 1.947 178.443 176.600 -0.173 0.000 0.982 124 E CA 0.950 57.267 56.400 -0.138 0.000 0.803 124 E CB -0.625 29.041 29.700 -0.057 0.000 0.755 124 E HN 0.330 nan 8.360 nan 0.000 0.453 125 C N 0.721 119.919 119.300 -0.170 0.000 2.429 125 C HA -0.027 4.438 4.460 0.008 0.000 0.277 125 C C 2.620 177.398 174.990 -0.353 0.000 1.262 125 C CA 1.584 60.534 59.018 -0.113 0.000 1.733 125 C CB -0.910 26.894 27.740 0.107 0.000 2.010 125 C HN 0.483 nan 8.230 nan 0.000 0.483 126 K N 0.059 120.013 120.400 -0.745 0.000 2.148 126 K HA -0.120 4.205 4.320 0.008 0.000 0.204 126 K C 2.572 178.750 176.600 -0.703 0.000 1.050 126 K CA 1.050 56.546 56.287 -1.318 0.000 0.942 126 K CB -0.382 31.249 32.500 -1.448 0.000 0.724 126 K HN 0.575 nan 8.250 nan 0.000 0.446 127 R N 0.518 120.754 120.500 -0.440 0.000 2.057 127 R HA -0.038 4.307 4.340 0.008 0.000 0.229 127 R C 2.231 178.414 176.300 -0.195 0.000 1.136 127 R CA 1.152 57.091 56.100 -0.269 0.000 0.952 127 R CB -0.008 30.174 30.300 -0.197 0.000 0.848 127 R HN 0.128 nan 8.270 nan 0.000 0.430 128 R N 0.032 120.434 120.500 -0.164 0.000 2.083 128 R HA -0.172 4.173 4.340 0.008 0.000 0.237 128 R C 2.439 178.697 176.300 -0.071 0.000 1.137 128 R CA 1.802 57.845 56.100 -0.095 0.000 0.951 128 R CB -0.442 29.821 30.300 -0.061 0.000 0.851 128 R HN 0.117 nan 8.270 nan 0.000 0.434 129 R N 1.401 121.843 120.500 -0.097 0.000 2.103 129 R HA -0.149 4.196 4.340 0.008 0.000 0.242 129 R C 2.121 178.438 176.300 0.028 0.000 1.142 129 R CA 2.242 58.341 56.100 -0.001 0.000 0.960 129 R CB -0.375 29.858 30.300 -0.113 0.000 0.858 129 R HN 0.309 nan 8.270 nan 0.000 0.439 130 S N -1.522 114.122 115.700 -0.092 0.000 2.555 130 S HA -0.087 4.388 4.470 0.008 0.000 0.230 130 S C 1.605 176.186 174.600 -0.032 0.000 0.978 130 S CA 0.925 59.090 58.200 -0.057 0.000 0.934 130 S CB -0.366 62.765 63.200 -0.115 0.000 0.766 130 S HN 0.578 nan 8.310 nan 0.000 0.533 131 T N -1.117 113.415 114.554 -0.038 0.000 3.107 131 T HA 0.236 4.591 4.350 0.008 0.000 0.249 131 T C 0.515 175.181 174.700 -0.055 0.000 1.096 131 T CA -0.428 61.644 62.100 -0.047 0.000 1.012 131 T CB -0.219 68.616 68.868 -0.056 0.000 0.977 131 T HN 0.414 nan 8.240 nan 0.000 0.527 132 R N 0.989 121.465 120.500 -0.040 0.000 2.437 132 R HA 0.566 4.911 4.340 0.008 0.000 0.310 132 R C -1.536 174.692 176.300 -0.120 0.000 0.955 132 R CA -0.637 55.372 56.100 -0.151 0.000 0.851 132 R CB 1.622 31.749 30.300 -0.289 0.000 1.161 132 R HN 0.098 nan 8.270 nan 0.000 0.446 133 V N 6.339 126.157 119.914 -0.160 0.000 2.389 133 V HA 0.207 4.332 4.120 0.008 0.000 0.264 133 V C -0.358 175.634 176.094 -0.170 0.000 1.049 133 V CA -0.282 61.969 62.300 -0.081 0.000 0.932 133 V CB -0.045 31.733 31.823 -0.075 0.000 1.011 133 V HN 0.638 nan 8.190 nan 0.000 0.475 134 Y N 2.842 123.067 120.300 -0.125 0.000 2.344 134 Y HA 0.597 5.152 4.550 0.008 0.000 0.330 134 Y C 0.520 176.307 175.900 -0.188 0.000 1.330 134 Y CA -0.648 57.347 58.100 -0.174 0.000 1.479 134 Y CB 0.768 39.093 38.460 -0.225 0.000 1.428 134 Y HN 0.512 nan 8.280 nan 0.000 0.544 135 Q N 2.390 122.151 119.800 -0.064 0.000 2.295 135 Q HA 0.390 4.735 4.340 0.008 0.000 0.259 135 Q C -2.948 172.931 176.000 -0.202 0.000 0.966 135 Q CA -2.123 53.610 55.803 -0.116 0.000 0.763 135 Q CB 1.110 29.791 28.738 -0.095 0.000 1.283 135 Q HN 0.339 nan 8.270 nan 0.000 0.445 136 P HA 0.319 nan 4.420 nan 0.000 0.272 136 P C -2.555 174.629 177.300 -0.193 0.000 1.223 136 P CA -1.178 61.825 63.100 -0.161 0.000 0.784 136 P CB 0.112 31.740 31.700 -0.121 0.000 0.923 137 P HA 0.076 nan 4.420 nan 0.000 0.272 137 P C -0.533 176.646 177.300 -0.202 0.000 1.223 137 P CA 0.137 63.178 63.100 -0.100 0.000 0.784 137 P CB 0.197 31.864 31.700 -0.055 0.000 0.923 138 D N 0.669 120.970 120.400 -0.166 0.000 2.412 138 D HA 0.036 4.681 4.640 0.008 0.000 0.257 138 D C 0.731 176.974 176.300 -0.095 0.000 1.217 138 D CA 0.539 54.404 54.000 -0.225 0.000 0.897 138 D CB 0.079 40.878 40.800 -0.002 0.000 1.132 138 D HN 0.281 nan 8.370 nan 0.000 0.493 139 S N 2.780 118.407 115.700 -0.121 0.000 2.617 139 S HA 0.302 4.777 4.470 0.008 0.000 0.255 139 S C -2.421 172.295 174.600 0.193 0.000 1.318 139 S CA -1.192 57.051 58.200 0.072 0.000 0.978 139 S CB 0.205 63.503 63.200 0.164 0.000 0.961 139 S HN 0.117 nan 8.310 nan 0.000 0.582 140 P HA 0.329 nan 4.420 nan 0.000 0.270 140 P C 0.683 178.160 177.300 0.295 0.000 1.242 140 P CA 1.017 64.231 63.100 0.190 0.000 0.768 140 P CB 0.228 32.007 31.700 0.131 0.000 0.820 141 G N 2.616 111.578 108.800 0.269 0.000 2.147 141 G HA2 -0.361 3.604 3.960 0.008 0.000 0.244 141 G HA3 -0.361 3.604 3.960 0.008 0.000 0.244 141 G C 0.667 175.726 174.900 0.266 0.000 1.005 141 G CA 0.133 45.406 45.100 0.287 0.000 0.713 141 G HN 0.498 nan 8.290 nan 0.000 0.515 142 Y N -0.140 120.220 120.300 0.100 0.000 2.200 142 Y HA 0.156 4.710 4.550 0.007 0.000 0.290 142 Y C 2.337 178.157 175.900 -0.134 0.000 1.137 142 Y CA 2.071 60.082 58.100 -0.148 0.000 1.163 142 Y CB -0.430 38.020 38.460 -0.016 0.000 0.988 142 Y HN 0.342 nan 8.280 nan 0.000 0.518 143 F N 1.251 121.174 119.950 -0.046 0.000 2.069 143 F HA -0.275 4.257 4.527 0.009 0.000 0.298 143 F C 2.164 177.950 175.800 -0.023 0.000 1.113 143 F CA 2.465 60.425 58.000 -0.066 0.000 1.214 143 F CB -0.579 38.414 39.000 -0.011 0.000 0.978 143 F HN 0.084 nan 8.300 nan 0.000 0.474 144 D N -0.413 120.018 120.400 0.052 0.000 2.149 144 D HA -0.082 4.563 4.640 0.008 0.000 0.201 144 D C 2.369 178.630 176.300 -0.065 0.000 0.972 144 D CA 1.426 55.455 54.000 0.048 0.000 0.835 144 D CB -0.747 40.168 40.800 0.191 0.000 0.966 144 D HN 0.477 nan 8.370 nan 0.000 0.476 145 G N -1.047 107.639 108.800 -0.190 0.000 2.511 145 G HA2 -0.191 3.774 3.960 0.008 0.000 0.217 145 G HA3 -0.191 3.774 3.960 0.008 0.000 0.217 145 G C 1.366 175.963 174.900 -0.504 0.000 1.133 145 G CA 0.760 45.675 45.100 -0.309 0.000 0.792 145 G HN 0.314 nan 8.290 nan 0.000 0.539 146 H N -2.002 116.578 119.070 -0.818 0.000 2.089 146 H HA 0.201 4.762 4.556 0.008 0.000 0.206 146 H C 2.298 177.325 175.328 -0.502 0.000 0.872 146 H CA 0.579 56.214 56.048 -0.689 0.000 0.979 146 H CB 0.092 29.235 29.762 -1.031 0.000 1.266 146 H HN -0.054 nan 8.280 nan 0.000 0.389 147 V N 0.951 120.488 119.914 -0.629 0.000 2.220 147 V HA -0.288 3.837 4.120 0.008 0.000 0.246 147 V C 2.332 178.226 176.094 -0.334 0.000 1.049 147 V CA 2.264 64.297 62.300 -0.444 0.000 1.003 147 V CB -0.846 30.771 31.823 -0.342 0.000 0.634 147 V HN 0.571 nan 8.190 nan 0.000 0.444 148 W N 1.317 122.211 121.300 -0.676 0.000 2.355 148 W HA -0.043 4.621 4.660 0.006 0.000 0.309 148 W C -1.074 175.376 176.519 -0.116 0.000 1.206 148 W CA 0.869 57.992 57.345 -0.371 0.000 1.284 148 W CB -1.081 28.161 29.460 -0.363 0.000 1.145 148 W HN 0.291 nan 8.180 nan 0.000 0.502 152 L N 1.665 122.535 121.223 -0.589 0.000 2.141 152 L HA -0.101 4.244 4.340 0.008 0.000 0.209 152 L C 2.350 179.013 176.870 -0.345 0.000 1.094 152 L CA 2.030 56.545 54.840 -0.541 0.000 0.763 152 L CB -0.319 41.523 42.059 -0.363 0.000 0.908 152 L HN 0.227 nan 8.230 nan 0.000 0.437 153 K N -0.475 119.788 120.400 -0.228 0.000 2.148 153 K HA -0.245 4.080 4.320 0.008 0.000 0.204 153 K C 2.255 178.802 176.600 -0.089 0.000 1.050 153 K CA 1.278 57.486 56.287 -0.131 0.000 0.942 153 K CB -0.119 32.330 32.500 -0.085 0.000 0.724 153 K HN 0.175 nan 8.250 nan 0.000 0.446 154 Y N 1.118 121.260 120.300 -0.263 0.000 2.243 154 Y HA -0.032 4.522 4.550 0.007 0.000 0.293 154 Y C 1.914 177.658 175.900 -0.261 0.000 1.124 154 Y CA 1.065 59.036 58.100 -0.215 0.000 1.159 154 Y CB -0.060 38.294 38.460 -0.176 0.000 1.008 154 Y HN -0.057 nan 8.280 nan 0.000 0.527 155 R N 0.749 120.919 120.500 -0.550 0.000 2.105 155 R HA -0.205 4.140 4.340 0.008 0.000 0.239 155 R C 2.288 178.338 176.300 -0.417 0.000 1.135 155 R CA 1.704 57.439 56.100 -0.609 0.000 0.967 155 R CB -0.893 29.048 30.300 -0.599 0.000 0.861 155 R HN 0.580 nan 8.270 nan 0.000 0.442 156 Q N 0.318 119.935 119.800 -0.304 0.000 2.083 156 Q HA -0.051 4.294 4.340 0.008 0.000 0.198 156 Q C 0.118 176.010 176.000 -0.180 0.000 0.969 156 Q CA 0.857 56.533 55.803 -0.211 0.000 0.838 156 Q CB 0.295 28.939 28.738 -0.157 0.000 0.900 156 Q HN 0.399 nan 8.270 nan 0.000 0.436 160 D N 1.037 121.336 120.400 -0.168 0.000 2.333 160 D HA 0.043 4.688 4.640 0.008 0.000 0.208 160 D C 0.684 176.879 176.300 -0.175 0.000 0.984 160 D CA 0.194 54.114 54.000 -0.133 0.000 0.873 160 D CB 0.680 41.432 40.800 -0.080 0.000 0.935 160 D HN 0.287 nan 8.370 nan 0.000 0.521 161 I N 2.858 123.244 120.570 -0.307 0.000 2.919 161 I HA -0.161 4.013 4.170 0.008 0.000 0.299 161 I C 2.064 177.953 176.117 -0.380 0.000 1.221 161 I CA 0.558 61.529 61.300 -0.548 0.000 1.424 161 I CB 0.685 38.137 38.000 -0.914 0.000 1.358 161 I HN 0.057 nan 8.210 nan 0.000 0.551 162 T N 2.958 117.397 114.554 -0.192 0.000 3.031 162 T HA -0.028 4.327 4.350 0.008 0.000 0.254 162 T C 0.409 175.124 174.700 0.023 0.000 1.060 162 T CA -0.429 61.655 62.100 -0.027 0.000 1.135 162 T CB -0.065 68.863 68.868 0.100 0.000 0.896 162 T HN 0.668 nan 8.240 nan 0.000 0.472 163 W N 1.497 122.757 121.300 -0.067 0.000 2.030 163 W HA 0.630 5.294 4.660 0.007 0.000 0.371 163 W C 0.078 176.519 176.519 -0.131 0.000 1.456 163 W CA -1.250 56.044 57.345 -0.085 0.000 1.570 163 W CB 0.421 29.838 29.460 -0.071 0.000 1.249 163 W HN 0.042 nan 8.180 nan 0.000 0.677 164 E N 0.928 121.197 120.200 0.115 0.000 2.167 164 E HA 0.346 4.700 4.350 0.008 0.000 0.284 164 E C -1.489 175.018 176.600 -0.154 0.000 1.016 164 E CA -0.578 55.784 56.400 -0.063 0.000 0.817 164 E CB 1.186 30.879 29.700 -0.012 0.000 1.080 164 E HN 0.424 nan 8.360 nan 0.000 0.397 165 V N 5.411 125.124 119.914 -0.335 0.000 2.417 165 V HA 0.184 4.309 4.120 0.008 0.000 0.291 165 V C -0.156 175.714 176.094 -0.373 0.000 1.024 165 V CA -0.851 61.141 62.300 -0.514 0.000 0.861 165 V CB 1.778 33.099 31.823 -0.837 0.000 0.985 165 V HN 0.516 nan 8.190 nan 0.000 0.436 166 V N 6.095 125.812 119.914 -0.329 0.000 2.408 166 V HA 0.255 4.380 4.120 0.008 0.000 0.267 166 V C -0.442 175.627 176.094 -0.043 0.000 1.047 166 V CA -0.449 61.802 62.300 -0.081 0.000 0.937 166 V CB 0.107 31.933 31.823 0.005 0.000 0.999 166 V HN 0.675 nan 8.190 nan 0.000 0.472 167 Y N 5.430 125.805 120.300 0.124 0.000 2.335 167 Y HA 0.500 5.054 4.550 0.006 0.000 0.331 167 Y C 0.339 176.357 175.900 0.196 0.000 1.094 167 Y CA -0.294 57.923 58.100 0.197 0.000 1.253 167 Y CB 0.741 39.286 38.460 0.141 0.000 1.203 167 Y HN 0.429 nan 8.280 nan 0.000 0.508 168 L N 3.313 124.723 121.223 0.312 0.000 2.334 168 L HA 0.344 4.689 4.340 0.008 0.000 0.276 168 L C -0.387 176.599 176.870 0.194 0.000 1.014 168 L CA -1.038 53.930 54.840 0.214 0.000 0.815 168 L CB 1.506 43.656 42.059 0.151 0.000 1.268 168 L HN 0.513 nan 8.230 nan 0.000 0.428 169 D N 1.856 122.344 120.400 0.147 0.000 2.374 169 D HA 0.109 4.753 4.640 0.008 0.000 0.240 169 D C 1.053 177.410 176.300 0.094 0.000 1.229 169 D CA 0.030 54.105 54.000 0.125 0.000 0.895 169 D CB 1.818 42.679 40.800 0.101 0.000 1.046 169 D HN 0.723 nan 8.370 nan 0.000 0.498 170 G N 2.394 111.249 108.800 0.092 0.000 2.625 170 G HA2 -0.211 3.754 3.960 0.008 0.000 0.214 170 G HA3 -0.211 3.754 3.960 0.008 0.000 0.214 170 G C 1.423 176.352 174.900 0.048 0.000 1.132 170 G CA 1.160 46.297 45.100 0.061 0.000 0.782 170 G HN 0.566 nan 8.290 nan 0.000 0.538 171 T N -1.827 112.760 114.554 0.054 0.000 3.054 171 T HA 0.211 4.566 4.350 0.008 0.000 0.259 171 T C 1.373 176.094 174.700 0.035 0.000 1.092 171 T CA 0.071 62.195 62.100 0.040 0.000 1.121 171 T CB 0.203 69.097 68.868 0.043 0.000 0.912 171 T HN 0.165 nan 8.240 nan 0.000 0.489 172 K N 1.636 122.061 120.400 0.043 0.000 2.170 172 K HA 0.206 4.531 4.320 0.008 0.000 0.241 172 K C 0.671 177.291 176.600 0.033 0.000 1.071 172 K CA -0.088 56.223 56.287 0.039 0.000 0.822 172 K CB -0.013 32.516 32.500 0.047 0.000 1.097 172 K HN 0.273 nan 8.250 nan 0.000 0.522 173 S N 0.070 115.789 115.700 0.033 0.000 2.579 173 S HA -0.063 4.412 4.470 0.008 0.000 0.275 173 S C 1.169 175.791 174.600 0.036 0.000 1.345 173 S CA -0.059 58.158 58.200 0.030 0.000 1.031 173 S CB 1.003 64.221 63.200 0.031 0.000 0.892 173 S HN 0.627 nan 8.310 nan 0.000 0.529 174 E N 1.504 121.720 120.200 0.028 0.000 2.107 174 E HA -0.170 4.185 4.350 0.008 0.000 0.191 174 E C 1.697 178.334 176.600 0.062 0.000 0.982 174 E CA 1.502 57.919 56.400 0.030 0.000 0.809 174 E CB -0.084 29.617 29.700 0.002 0.000 0.756 174 E HN 0.906 nan 8.360 nan 0.000 0.459 175 E N -0.079 120.160 120.200 0.065 0.000 2.170 175 E HA -0.134 4.221 4.350 0.008 0.000 0.191 175 E C 1.422 178.111 176.600 0.148 0.000 0.981 175 E CA 1.068 57.546 56.400 0.130 0.000 0.830 175 E CB -0.049 29.701 29.700 0.085 0.000 0.775 175 E HN 0.109 nan 8.360 nan 0.000 0.470 176 D N 1.181 121.631 120.400 0.083 0.000 2.117 176 D HA -0.100 4.545 4.640 0.008 0.000 0.197 176 D C 1.962 178.293 176.300 0.051 0.000 0.987 176 D CA 0.959 54.993 54.000 0.057 0.000 0.829 176 D CB -0.100 40.726 40.800 0.043 0.000 0.961 176 D HN 0.187 nan 8.370 nan 0.000 0.460 177 L N -0.370 120.891 121.223 0.065 0.000 2.056 177 L HA -0.125 4.220 4.340 0.008 0.000 0.207 177 L C 2.221 179.118 176.870 0.045 0.000 1.078 177 L CA 0.687 55.556 54.840 0.047 0.000 0.749 177 L CB -0.355 41.734 42.059 0.051 0.000 0.901 177 L HN 0.036 nan 8.230 nan 0.000 0.433 178 F N 0.544 120.468 119.950 -0.044 0.000 2.134 178 F HA -0.210 4.312 4.527 -0.008 0.000 0.299 178 F C 2.067 177.853 175.800 -0.023 0.000 1.097 178 F CA 1.523 59.486 58.000 -0.061 0.000 1.264 178 F CB -0.259 38.688 39.000 -0.088 0.000 1.001 178 F HN -0.115 nan 8.300 nan 0.000 0.479 179 L N -0.006 121.061 121.223 -0.260 0.000 2.109 179 L HA -0.180 4.165 4.340 0.008 0.000 0.207 179 L C 2.663 179.432 176.870 -0.169 0.000 1.086 179 L CA 1.556 56.216 54.840 -0.300 0.000 0.760 179 L CB -0.820 41.190 42.059 -0.081 0.000 0.910 179 L HN 0.276 nan 8.230 nan 0.000 0.437 180 Q N -0.045 119.697 119.800 -0.097 0.000 2.084 180 Q HA -0.185 4.160 4.340 0.008 0.000 0.202 180 Q C 2.126 178.079 176.000 -0.079 0.000 0.978 180 Q CA 1.818 57.589 55.803 -0.054 0.000 0.844 180 Q CB 0.122 28.852 28.738 -0.013 0.000 0.898 180 Q HN 0.354 nan 8.270 nan 0.000 0.426 181 V N -0.094 119.721 119.914 -0.164 0.000 2.591 181 V HA -0.189 3.936 4.120 0.008 0.000 0.249 181 V C 1.807 177.830 176.094 -0.118 0.000 1.053 181 V CA 1.473 63.618 62.300 -0.257 0.000 1.068 181 V CB -0.661 30.890 31.823 -0.453 0.000 0.689 181 V HN 0.455 nan 8.190 nan 0.000 0.462 182 Y N 1.073 121.147 120.300 -0.377 0.000 2.242 182 Y HA -0.204 4.353 4.550 0.011 0.000 0.291 182 Y C 2.568 178.337 175.900 -0.217 0.000 1.137 182 Y CA 1.697 59.565 58.100 -0.386 0.000 1.181 182 Y CB 0.302 38.288 38.460 -0.790 0.000 0.989 182 Y HN 0.347 nan 8.280 nan 0.000 0.527 183 E N -0.076 120.020 120.200 -0.173 0.000 2.006 183 E HA -0.259 4.096 4.350 0.008 0.000 0.192 183 E C 1.776 178.302 176.600 -0.123 0.000 0.993 183 E CA 1.276 57.570 56.400 -0.176 0.000 0.808 183 E CB -0.338 29.309 29.700 -0.089 0.000 0.764 183 E HN 0.349 nan 8.360 nan 0.000 0.449 184 D N 0.613 120.994 120.400 -0.032 0.000 2.170 184 D HA -0.198 4.447 4.640 0.008 0.000 0.193 184 D C 1.740 178.068 176.300 0.048 0.000 1.004 184 D CA 0.893 54.921 54.000 0.047 0.000 0.860 184 D CB -0.088 40.809 40.800 0.163 0.000 0.931 184 D HN -0.007 nan 8.370 nan 0.000 0.448 185 L N 0.062 121.303 121.223 0.029 0.000 2.362 185 L HA 0.029 4.374 4.340 0.008 0.000 0.219 185 L C 1.976 178.751 176.870 -0.159 0.000 1.134 185 L CA 0.984 55.826 54.840 0.004 0.000 0.807 185 L CB -0.182 41.910 42.059 0.055 0.000 0.927 185 L HN 0.261 nan 8.230 nan 0.000 0.447 186 I N -2.401 118.050 120.570 -0.198 0.000 3.462 186 I HA -0.070 4.105 4.170 0.008 0.000 0.290 186 I C 1.500 177.531 176.117 -0.144 0.000 1.236 186 I CA 0.191 61.358 61.300 -0.221 0.000 1.418 186 I CB -0.061 37.759 38.000 -0.299 0.000 1.102 186 I HN 0.171 nan 8.210 nan 0.000 0.441 187 Q N 0.778 120.518 119.800 -0.099 0.000 2.415 187 Q HA 0.010 4.355 4.340 0.008 0.000 0.206 187 Q C 1.249 177.236 176.000 -0.023 0.000 0.946 187 Q CA 0.454 56.225 55.803 -0.052 0.000 0.951 187 Q CB 0.406 29.127 28.738 -0.029 0.000 1.026 187 Q HN 0.374 nan 8.270 nan 0.000 0.510 188 E N -0.527 119.647 120.200 -0.044 0.000 2.414 188 E HA 0.102 4.457 4.350 0.008 0.000 0.208 188 E C 1.377 177.911 176.600 -0.110 0.000 0.820 188 E CA 0.186 56.586 56.400 -0.001 0.000 1.143 188 E CB 0.523 30.291 29.700 0.113 0.000 1.150 188 E HN 0.283 nan 8.360 nan 0.000 0.540 189 L N 0.805 121.886 121.223 -0.235 0.000 2.558 189 L HA 0.138 4.483 4.340 0.008 0.000 0.225 189 L C 2.202 178.993 176.870 -0.132 0.000 1.128 189 L CA 0.400 55.078 54.840 -0.270 0.000 0.868 189 L CB -0.163 41.709 42.059 -0.312 0.000 1.006 189 L HN 0.020 nan 8.230 nan 0.000 0.454 190 A N 0.399 123.161 122.820 -0.096 0.000 1.872 190 A HA -0.137 4.188 4.320 0.008 0.000 0.214 190 A C 1.876 179.440 177.584 -0.033 0.000 1.187 190 A CA 1.011 53.012 52.037 -0.060 0.000 0.614 190 A CB -0.173 18.797 19.000 -0.051 0.000 0.826 190 A HN 0.253 nan 8.150 nan 0.000 0.442 191 K N 0.304 120.693 120.400 -0.018 0.000 2.743 191 K HA 0.057 4.382 4.320 0.008 0.000 0.219 191 K C -0.126 176.484 176.600 0.017 0.000 1.003 191 K CA 0.220 56.511 56.287 0.007 0.000 1.156 191 K CB -0.032 32.484 32.500 0.027 0.000 0.932 191 K HN 0.462 nan 8.250 nan 0.000 0.490 192 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 192 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 192 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 192 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481