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 3k77_1_E DATA FIRST_RESID 2 DATA SEQUENCE PEIRLRHVVS CSSQDSTHCA ENLLKADTYR KWRAAKAGEK TISVVLQLEK DATA SEQUENCE EEQIHSVDIG NDGSAFVEVL VGSSAGGAGE QDYEVLLVTS SFMSPSESRS DATA SEQUENCE GSNPNRVRMF GPDKLVRAAA EKRWDRVKIV CSQPYSKDSP FGLSFVRFHS DATA SEQUENCE PP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.423 177.300 0.205 0.000 1.155 2 P CA 0.000 63.178 63.100 0.130 0.000 0.800 2 P CB 0.000 31.747 31.700 0.078 0.000 0.726 3 E N 1.942 122.267 120.200 0.209 0.000 2.415 3 E HA 0.150 4.500 4.350 0.001 0.000 0.263 3 E C -0.237 176.407 176.600 0.072 0.000 0.995 3 E CA -0.096 56.369 56.400 0.108 0.000 0.915 3 E CB 0.582 30.320 29.700 0.064 0.000 0.951 3 E HN 0.305 nan 8.360 nan 0.000 0.449 4 I N 5.012 125.621 120.570 0.065 0.000 2.474 4 I HA 0.116 4.286 4.170 0.001 0.000 0.287 4 I C 0.671 176.832 176.117 0.073 0.000 1.048 4 I CA -0.171 61.181 61.300 0.086 0.000 1.383 4 I CB 0.693 38.766 38.000 0.121 0.000 1.412 4 I HN 0.328 nan 8.210 nan 0.000 0.531 5 R N 6.877 127.409 120.500 0.054 0.000 2.349 5 R HA 0.571 4.912 4.340 0.001 0.000 0.299 5 R C -1.093 175.229 176.300 0.036 0.000 1.027 5 R CA -0.755 55.371 56.100 0.043 0.000 0.958 5 R CB 0.956 31.276 30.300 0.034 0.000 1.047 5 R HN 0.496 nan 8.270 nan 0.000 0.468 6 L N 3.032 124.276 121.223 0.036 0.000 2.296 6 L HA 0.418 4.759 4.340 0.001 0.000 0.286 6 L C 1.669 178.552 176.870 0.022 0.000 1.023 6 L CA -0.531 54.319 54.840 0.017 0.000 0.812 6 L CB 1.754 43.828 42.059 0.024 0.000 1.223 6 L HN 0.649 nan 8.230 nan 0.000 0.421 7 R N 2.167 122.683 120.500 0.028 0.000 2.052 7 R HA 0.065 4.406 4.340 0.001 0.000 0.224 7 R C 0.256 176.638 176.300 0.137 0.000 1.149 7 R CA 0.734 56.883 56.100 0.083 0.000 0.962 7 R CB 0.339 30.716 30.300 0.128 0.000 0.856 7 R HN 0.843 nan 8.270 nan 0.000 0.433 8 H N -2.310 116.745 119.070 -0.026 0.000 2.948 8 H HA 0.238 4.794 4.556 0.001 0.000 0.315 8 H C -1.559 173.737 175.328 -0.054 0.000 1.360 8 H CA -0.803 55.224 56.048 -0.036 0.000 1.125 8 H CB 1.027 30.772 29.762 -0.029 0.000 1.844 8 H HN -0.073 nan 8.280 nan 0.000 0.529 9 V N 2.364 122.191 119.914 -0.146 0.000 2.406 9 V HA 0.068 4.188 4.120 0.001 0.000 0.272 9 V C 1.357 177.312 176.094 -0.231 0.000 1.043 9 V CA -0.336 61.828 62.300 -0.227 0.000 0.915 9 V CB 0.935 32.669 31.823 -0.148 0.000 0.988 9 V HN 0.635 nan 8.190 nan 0.000 0.466 10 V N 3.576 123.297 119.914 -0.323 0.000 2.535 10 V HA 0.035 4.155 4.120 0.001 0.000 0.246 10 V C 0.937 176.996 176.094 -0.058 0.000 1.045 10 V CA 1.562 63.766 62.300 -0.160 0.000 1.058 10 V CB 0.195 31.930 31.823 -0.147 0.000 0.689 10 V HN 0.989 nan 8.190 nan 0.000 0.461 11 S N -2.212 113.423 115.700 -0.108 0.000 2.588 11 S HA 0.580 5.050 4.470 0.001 0.000 0.269 11 S C -1.337 173.180 174.600 -0.139 0.000 1.157 11 S CA -0.622 57.527 58.200 -0.085 0.000 0.824 11 S CB 1.949 65.112 63.200 -0.062 0.000 1.126 11 S HN 0.220 nan 8.310 nan 0.000 0.464 12 C N 2.025 121.264 119.300 -0.100 0.000 2.752 12 C HA 0.708 5.169 4.460 0.001 0.000 0.360 12 C C 1.543 176.529 174.990 -0.006 0.000 1.081 12 C CA 0.284 59.237 59.018 -0.108 0.000 1.272 12 C CB 0.790 28.441 27.740 -0.147 0.000 1.754 12 C HN 1.449 nan 8.230 nan 0.000 0.483 13 S N 2.987 118.715 115.700 0.045 0.000 2.428 13 S HA 0.138 4.609 4.470 0.001 0.000 0.230 13 S C 0.532 175.180 174.600 0.079 0.000 1.014 13 S CA 1.067 59.302 58.200 0.060 0.000 0.957 13 S CB -0.061 63.177 63.200 0.064 0.000 0.784 13 S HN 1.602 nan 8.310 nan 0.000 0.499 14 S N 0.281 116.069 115.700 0.147 0.000 2.583 14 S HA 0.461 4.931 4.470 0.001 0.000 0.294 14 S C -1.761 172.989 174.600 0.250 0.000 1.121 14 S CA -0.727 57.544 58.200 0.119 0.000 0.910 14 S CB 1.290 64.504 63.200 0.023 0.000 1.102 14 S HN 0.766 nan 8.310 nan 0.000 0.451 15 Q N 2.395 122.304 119.800 0.181 0.000 2.482 15 Q HA 0.578 4.919 4.340 0.001 0.000 0.286 15 Q C -1.746 174.327 176.000 0.122 0.000 1.007 15 Q CA -0.934 55.025 55.803 0.259 0.000 0.801 15 Q CB 1.326 30.253 28.738 0.315 0.000 1.455 15 Q HN 0.484 nan 8.270 nan 0.000 0.398 16 D N 0.121 120.597 120.400 0.126 0.000 2.354 16 D HA 0.203 4.844 4.640 0.001 0.000 0.247 16 D C 0.781 177.108 176.300 0.045 0.000 1.138 16 D CA 0.310 54.356 54.000 0.076 0.000 0.958 16 D CB 1.424 42.299 40.800 0.126 0.000 1.144 16 D HN 0.616 nan 8.370 nan 0.000 0.458 17 S N -0.213 115.486 115.700 -0.002 0.000 2.406 17 S HA -0.138 4.333 4.470 0.001 0.000 0.228 17 S C 1.668 176.231 174.600 -0.062 0.000 1.020 17 S CA 1.435 59.623 58.200 -0.021 0.000 0.965 17 S CB -0.536 62.650 63.200 -0.024 0.000 0.798 17 S HN 0.660 nan 8.310 nan 0.000 0.488 18 T N -0.394 114.065 114.554 -0.157 0.000 2.988 18 T HA 0.081 4.431 4.350 0.001 0.000 0.240 18 T C 0.625 175.169 174.700 -0.261 0.000 1.014 18 T CA 0.294 62.229 62.100 -0.275 0.000 1.155 18 T CB -0.591 67.995 68.868 -0.471 0.000 0.872 18 T HN 0.483 nan 8.240 nan 0.000 0.440 19 H N 2.831 121.936 119.070 0.058 0.000 2.745 19 H HA 0.444 5.001 4.556 0.001 0.000 0.235 19 H C 0.564 175.993 175.328 0.170 0.000 1.815 19 H CA -0.965 55.137 56.048 0.089 0.000 1.321 19 H CB -1.189 28.596 29.762 0.039 0.000 1.716 19 H HN 0.535 nan 8.280 nan 0.000 0.546 20 C N -1.308 118.123 119.300 0.219 0.000 2.335 20 C HA 0.715 5.176 4.460 0.001 0.000 0.363 20 C C 2.155 177.252 174.990 0.178 0.000 1.198 20 C CA -0.398 58.749 59.018 0.216 0.000 2.279 20 C CB 0.945 28.735 27.740 0.085 0.000 2.334 20 C HN 0.661 nan 8.230 nan 0.000 0.559 21 A N 0.171 122.965 122.820 -0.044 0.000 1.948 21 A HA 0.001 4.322 4.320 0.001 0.000 0.220 21 A C 2.179 179.654 177.584 -0.181 0.000 1.177 21 A CA 2.904 54.697 52.037 -0.408 0.000 0.636 21 A CB -1.524 17.134 19.000 -0.569 0.000 0.815 21 A HN 1.415 nan 8.150 nan 0.000 0.449 22 E N 0.407 120.561 120.200 -0.076 0.000 2.209 22 E HA -0.264 4.087 4.350 0.001 0.000 0.196 22 E C 1.583 178.182 176.600 -0.002 0.000 0.993 22 E CA 1.551 57.930 56.400 -0.034 0.000 0.819 22 E CB -1.080 28.615 29.700 -0.008 0.000 0.745 22 E HN 0.709 nan 8.360 nan 0.000 0.477 23 N N -0.216 118.506 118.700 0.036 0.000 2.443 23 N HA -0.013 4.728 4.740 0.001 0.000 0.184 23 N C 1.550 177.108 175.510 0.080 0.000 1.037 23 N CA 0.849 53.943 53.050 0.074 0.000 0.896 23 N CB 0.001 38.571 38.487 0.137 0.000 0.959 23 N HN 0.499 nan 8.380 nan 0.000 0.442 24 L N -0.113 121.144 121.223 0.057 0.000 2.529 24 L HA 0.144 4.485 4.340 0.001 0.000 0.223 24 L C 1.772 178.680 176.870 0.062 0.000 1.113 24 L CA 0.063 54.949 54.840 0.077 0.000 0.861 24 L CB -0.107 41.977 42.059 0.041 0.000 1.012 24 L HN 0.068 nan 8.230 nan 0.000 0.461 25 L N -0.463 120.776 121.223 0.026 0.000 2.131 25 L HA -0.109 4.231 4.340 0.001 0.000 0.210 25 L C 0.965 177.856 176.870 0.036 0.000 1.092 25 L CA 1.385 56.241 54.840 0.026 0.000 0.759 25 L CB -0.249 41.816 42.059 0.010 0.000 0.903 25 L HN 0.147 nan 8.230 nan 0.000 0.435 26 K N -1.023 119.390 120.400 0.021 0.000 2.471 26 K HA 0.399 4.719 4.320 0.001 0.000 0.252 26 K C 0.331 176.917 176.600 -0.024 0.000 0.938 26 K CA -0.082 56.202 56.287 -0.004 0.000 0.796 26 K CB 2.194 34.675 32.500 -0.033 0.000 1.161 26 K HN -0.163 nan 8.250 nan 0.000 0.425 27 A N 2.546 125.347 122.820 -0.033 0.000 2.066 27 A HA -0.119 4.202 4.320 0.001 0.000 0.218 27 A C 1.269 178.695 177.584 -0.262 0.000 1.157 27 A CA 1.297 53.280 52.037 -0.091 0.000 0.670 27 A CB -0.138 18.783 19.000 -0.132 0.000 0.804 27 A HN 0.749 nan 8.150 nan 0.000 0.453 28 D N -0.022 120.219 120.400 -0.265 0.000 2.190 28 D HA -0.124 4.516 4.640 0.001 0.000 0.200 28 D C 1.759 177.548 176.300 -0.852 0.000 0.992 28 D CA 1.893 55.636 54.000 -0.428 0.000 0.854 28 D CB -0.302 40.353 40.800 -0.242 0.000 0.936 28 D HN 0.460 nan 8.370 nan 0.000 0.462 29 T N -0.725 113.506 114.554 -0.538 0.000 2.951 29 T HA -0.141 4.209 4.350 0.001 0.000 0.268 29 T C 0.646 175.091 174.700 -0.425 0.000 1.073 29 T CA 0.457 62.305 62.100 -0.419 0.000 1.134 29 T CB -0.235 68.554 68.868 -0.132 0.000 0.884 29 T HN 0.332 nan 8.240 nan 0.000 0.479 30 Y N -0.579 119.738 120.300 0.028 0.000 4.490 30 Y HA -0.246 4.305 4.550 0.001 0.000 0.233 30 Y C 0.814 176.767 175.900 0.088 0.000 1.101 30 Y CA -0.081 58.048 58.100 0.050 0.000 2.010 30 Y CB -2.746 35.731 38.460 0.029 0.000 1.622 30 Y HN 0.422 nan 8.280 nan 0.000 0.675 31 R N 1.347 121.940 120.500 0.155 0.000 2.540 31 R HA 0.792 5.132 4.340 0.001 0.000 0.287 31 R C -0.044 176.375 176.300 0.199 0.000 0.980 31 R CA -0.771 55.431 56.100 0.169 0.000 0.966 31 R CB 0.995 31.364 30.300 0.115 0.000 1.106 31 R HN 0.309 nan 8.270 nan 0.000 0.480 32 K N 0.287 120.829 120.400 0.237 0.000 2.166 32 K HA 0.516 4.837 4.320 0.001 0.000 0.245 32 K C -1.158 175.617 176.600 0.291 0.000 0.967 32 K CA -0.633 55.782 56.287 0.214 0.000 0.863 32 K CB 1.980 34.528 32.500 0.080 0.000 1.107 32 K HN 0.698 nan 8.250 nan 0.000 0.436 33 W N 2.832 124.160 121.300 0.046 0.000 2.475 33 W HA 0.397 5.058 4.660 0.001 0.000 0.317 33 W C -0.939 175.560 176.519 -0.033 0.000 1.046 33 W CA -0.587 56.773 57.345 0.024 0.000 1.215 33 W CB 0.888 30.345 29.460 -0.005 0.000 1.335 33 W HN 0.416 nan 8.180 nan 0.000 0.471 34 R N 3.890 124.176 120.500 -0.356 0.000 2.808 34 R HA 0.721 5.062 4.340 0.001 0.000 0.272 34 R C -0.497 175.472 176.300 -0.551 0.000 0.995 34 R CA -1.136 54.614 56.100 -0.584 0.000 0.917 34 R CB 1.978 32.108 30.300 -0.283 0.000 1.217 34 R HN 0.597 nan 8.270 nan 0.000 0.471 35 A N 0.839 123.266 122.820 -0.655 0.000 2.483 35 A HA 0.341 4.661 4.320 0.001 0.000 0.238 35 A C 1.203 178.676 177.584 -0.185 0.000 1.070 35 A CA 0.627 52.398 52.037 -0.444 0.000 0.770 35 A CB 0.389 19.027 19.000 -0.602 0.000 1.008 35 A HN 0.911 nan 8.150 nan 0.000 0.497 36 A N 1.085 123.855 122.820 -0.084 0.000 1.978 36 A HA 0.042 4.363 4.320 0.001 0.000 0.220 36 A C 1.110 178.674 177.584 -0.034 0.000 1.170 36 A CA 1.542 53.564 52.037 -0.026 0.000 0.636 36 A CB -0.154 18.846 19.000 -0.001 0.000 0.810 36 A HN 0.595 nan 8.150 nan 0.000 0.448 37 K N -2.035 118.330 120.400 -0.058 0.000 2.482 37 K HA 0.676 4.997 4.320 0.001 0.000 0.257 37 K C -0.619 175.961 176.600 -0.033 0.000 0.969 37 K CA -0.214 56.054 56.287 -0.032 0.000 0.842 37 K CB 1.661 34.153 32.500 -0.012 0.000 1.359 37 K HN 0.175 nan 8.250 nan 0.000 0.441 38 A N -0.154 122.666 122.820 0.001 0.000 2.407 38 A HA 0.506 4.827 4.320 0.001 0.000 0.248 38 A C 1.034 178.649 177.584 0.051 0.000 1.082 38 A CA 1.035 53.094 52.037 0.036 0.000 0.785 38 A CB -0.376 18.644 19.000 0.033 0.000 1.020 38 A HN 1.042 nan 8.150 nan 0.000 0.489 39 G N 0.443 109.299 108.800 0.093 0.000 2.157 39 G HA2 -0.186 3.775 3.960 0.001 0.000 0.248 39 G HA3 -0.186 3.775 3.960 0.001 0.000 0.248 39 G C -0.042 174.910 174.900 0.086 0.000 0.979 39 G CA 0.345 45.490 45.100 0.074 0.000 0.650 39 G HN 0.857 nan 8.290 nan 0.000 0.529 40 E N 0.605 120.882 120.200 0.128 0.000 2.217 40 E HA 0.262 4.612 4.350 0.001 0.000 0.279 40 E C 1.153 177.897 176.600 0.239 0.000 1.068 40 E CA -0.344 56.134 56.400 0.130 0.000 0.882 40 E CB 0.886 30.622 29.700 0.060 0.000 1.039 40 E HN 0.314 nan 8.360 nan 0.000 0.418 41 K N 1.187 121.658 120.400 0.117 0.000 2.147 41 K HA -0.089 4.232 4.320 0.001 0.000 0.205 41 K C 1.106 177.770 176.600 0.106 0.000 1.049 41 K CA 1.249 57.567 56.287 0.052 0.000 0.936 41 K CB 0.131 32.623 32.500 -0.013 0.000 0.722 41 K HN 0.577 nan 8.250 nan 0.000 0.446 42 T N -1.856 112.810 114.554 0.186 0.000 2.868 42 T HA 0.604 4.955 4.350 0.001 0.000 0.306 42 T C -0.554 174.262 174.700 0.194 0.000 1.224 42 T CA -1.111 61.131 62.100 0.237 0.000 1.012 42 T CB 1.747 70.677 68.868 0.103 0.000 1.221 42 T HN 0.150 nan 8.240 nan 0.000 0.499 43 I N -1.736 118.938 120.570 0.174 0.000 3.102 43 I HA 0.917 5.088 4.170 0.001 0.000 0.310 43 I C -1.125 175.135 176.117 0.238 0.000 1.246 43 I CA -0.949 60.411 61.300 0.101 0.000 0.979 43 I CB 2.075 39.983 38.000 -0.153 0.000 1.267 43 I HN 0.813 nan 8.210 nan 0.000 0.451 44 S N 1.915 117.811 115.700 0.328 0.000 2.537 44 S HA 0.836 5.307 4.470 0.001 0.000 0.270 44 S C -1.319 173.294 174.600 0.022 0.000 1.142 44 S CA -0.390 57.940 58.200 0.216 0.000 0.870 44 S CB 1.982 65.207 63.200 0.041 0.000 1.112 44 S HN 1.252 nan 8.310 nan 0.000 0.466 45 V N 0.849 120.633 119.914 -0.217 0.000 2.888 45 V HA 0.875 4.995 4.120 0.001 0.000 0.309 45 V C -1.159 174.748 176.094 -0.311 0.000 1.114 45 V CA -0.750 61.299 62.300 -0.418 0.000 0.940 45 V CB 1.460 32.772 31.823 -0.852 0.000 1.021 45 V HN 0.592 nan 8.190 nan 0.000 0.426 46 V N 5.083 124.831 119.914 -0.277 0.000 2.384 46 V HA 0.537 4.658 4.120 0.001 0.000 0.287 46 V C -0.116 175.834 176.094 -0.240 0.000 1.020 46 V CA -0.398 61.757 62.300 -0.242 0.000 0.850 46 V CB 1.359 33.069 31.823 -0.187 0.000 0.987 46 V HN 0.807 nan 8.190 nan 0.000 0.436 47 L N 4.085 125.174 121.223 -0.224 0.000 2.317 47 L HA 0.600 4.940 4.340 0.001 0.000 0.281 47 L C -0.187 176.548 176.870 -0.226 0.000 1.024 47 L CA -0.659 54.040 54.840 -0.234 0.000 0.810 47 L CB 1.728 43.682 42.059 -0.175 0.000 1.240 47 L HN 0.589 nan 8.230 nan 0.000 0.427 48 Q N 3.227 122.851 119.800 -0.294 0.000 2.303 48 Q HA 0.457 4.798 4.340 0.001 0.000 0.257 48 Q C -1.034 174.904 176.000 -0.104 0.000 0.941 48 Q CA -0.233 55.446 55.803 -0.206 0.000 0.931 48 Q CB 1.087 29.645 28.738 -0.299 0.000 1.215 48 Q HN 0.477 nan 8.270 nan 0.000 0.437 49 L N 3.330 124.513 121.223 -0.066 0.000 2.464 49 L HA 0.182 4.522 4.340 0.001 0.000 0.264 49 L C 1.218 178.093 176.870 0.008 0.000 1.199 49 L CA -0.193 54.628 54.840 -0.033 0.000 0.818 49 L CB 0.418 42.459 42.059 -0.030 0.000 1.102 49 L HN 0.818 nan 8.230 nan 0.000 0.473 50 E N 0.697 120.909 120.200 0.019 0.000 2.106 50 E HA -0.127 4.224 4.350 0.001 0.000 0.192 50 E C -0.309 176.306 176.600 0.025 0.000 0.984 50 E CA 1.231 57.649 56.400 0.030 0.000 0.806 50 E CB 0.249 29.966 29.700 0.028 0.000 0.750 50 E HN 0.528 nan 8.360 nan 0.000 0.458 51 K N -0.188 120.225 120.400 0.021 0.000 2.480 51 K HA 0.373 4.693 4.320 0.001 0.000 0.258 51 K C -0.941 175.670 176.600 0.019 0.000 0.990 51 K CA -0.805 55.492 56.287 0.018 0.000 0.857 51 K CB 1.493 34.002 32.500 0.016 0.000 1.384 51 K HN -0.231 nan 8.250 nan 0.000 0.446 52 E N 1.257 121.464 120.200 0.011 0.000 2.376 52 E HA 0.031 4.382 4.350 0.001 0.000 0.266 52 E C -0.856 175.751 176.600 0.011 0.000 1.009 52 E CA 0.285 56.690 56.400 0.009 0.000 0.902 52 E CB 0.609 30.296 29.700 -0.021 0.000 0.972 52 E HN 0.413 nan 8.360 nan 0.000 0.439 53 E N 2.713 122.934 120.200 0.035 0.000 2.413 53 E HA 0.106 4.457 4.350 0.001 0.000 0.277 53 E C -1.231 175.420 176.600 0.085 0.000 0.958 53 E CA -0.803 55.628 56.400 0.051 0.000 0.779 53 E CB 1.934 31.674 29.700 0.067 0.000 1.278 53 E HN 0.419 nan 8.360 nan 0.000 0.456 54 Q N 1.957 121.811 119.800 0.090 0.000 2.274 54 Q HA 0.359 4.699 4.340 0.001 0.000 0.256 54 Q C -1.021 175.100 176.000 0.203 0.000 0.927 54 Q CA -0.346 55.540 55.803 0.138 0.000 0.939 54 Q CB 0.673 29.471 28.738 0.100 0.000 1.201 54 Q HN 0.431 nan 8.270 nan 0.000 0.426 55 I N 3.764 124.489 120.570 0.258 0.000 2.325 55 I HA 0.094 4.264 4.170 0.001 0.000 0.291 55 I C 0.431 176.724 176.117 0.293 0.000 1.019 55 I CA -0.274 61.197 61.300 0.285 0.000 1.302 55 I CB 0.976 39.145 38.000 0.282 0.000 1.401 55 I HN 0.827 nan 8.210 nan 0.000 0.485 56 H N 3.843 123.044 119.070 0.219 0.000 2.476 56 H HA 0.232 4.789 4.556 0.001 0.000 0.292 56 H C 0.588 176.038 175.328 0.202 0.000 1.019 56 H CA 0.584 56.743 56.048 0.184 0.000 1.330 56 H CB 0.721 30.580 29.762 0.160 0.000 1.451 56 H HN 0.567 nan 8.280 nan 0.000 0.535 57 S N -0.393 115.511 115.700 0.339 0.000 2.579 57 S HA 0.609 5.079 4.470 0.001 0.000 0.272 57 S C -2.001 172.821 174.600 0.370 0.000 1.141 57 S CA -0.530 57.851 58.200 0.302 0.000 0.843 57 S CB 1.525 64.912 63.200 0.311 0.000 1.122 57 S HN 0.021 nan 8.310 nan 0.000 0.468 58 V N 3.451 123.551 119.914 0.309 0.000 2.612 58 V HA 0.472 4.593 4.120 0.001 0.000 0.301 58 V C -1.535 174.704 176.094 0.242 0.000 1.059 58 V CA -0.831 61.576 62.300 0.179 0.000 0.886 58 V CB 1.939 33.862 31.823 0.167 0.000 1.007 58 V HN 0.919 nan 8.190 nan 0.000 0.426 59 D N 5.197 125.671 120.400 0.124 0.000 2.193 59 D HA 0.576 5.217 4.640 0.001 0.000 0.244 59 D C -0.491 175.826 176.300 0.030 0.000 1.064 59 D CA -0.214 53.891 54.000 0.176 0.000 0.845 59 D CB 2.516 43.506 40.800 0.317 0.000 1.148 59 D HN 0.249 nan 8.370 nan 0.000 0.464 60 I N 1.016 121.619 120.570 0.056 0.000 2.418 60 I HA 0.340 4.511 4.170 0.001 0.000 0.287 60 I C 0.556 176.453 176.117 -0.367 0.000 1.008 60 I CA -0.747 60.476 61.300 -0.129 0.000 1.104 60 I CB 1.836 39.951 38.000 0.192 0.000 1.264 60 I HN 0.284 nan 8.210 nan 0.000 0.438 61 G N 4.630 112.834 108.800 -0.992 0.000 2.377 61 G HA2 0.258 4.218 3.960 0.001 0.000 0.316 61 G HA3 0.258 4.218 3.960 0.001 0.000 0.316 61 G C -0.216 174.456 174.900 -0.380 0.000 1.115 61 G CA -0.315 44.290 45.100 -0.825 0.000 0.952 61 G HN 0.603 nan 8.290 nan 0.000 0.441 62 N N 0.885 119.480 118.700 -0.175 0.000 2.354 62 N HA 0.295 5.036 4.740 0.001 0.000 0.246 62 N C -0.486 174.966 175.510 -0.097 0.000 1.285 62 N CA -0.272 52.668 53.050 -0.184 0.000 0.925 62 N CB 1.400 39.849 38.487 -0.064 0.000 1.174 62 N HN 0.391 nan 8.380 nan 0.000 0.478 63 D N -0.631 119.712 120.400 -0.094 0.000 3.602 63 D HA 0.285 4.925 4.640 0.001 0.000 0.275 63 D C 0.126 176.402 176.300 -0.040 0.000 1.348 63 D CA 0.619 54.580 54.000 -0.064 0.000 0.768 63 D CB -0.660 40.089 40.800 -0.085 0.000 1.373 63 D HN 0.721 nan 8.370 nan 0.000 0.683 64 G N 0.056 108.845 108.800 -0.019 0.000 2.201 64 G HA2 -0.209 3.752 3.960 0.001 0.000 0.212 64 G HA3 -0.209 3.752 3.960 0.001 0.000 0.212 64 G C 0.473 175.353 174.900 -0.033 0.000 0.994 64 G CA 0.084 45.189 45.100 0.008 0.000 0.644 64 G HN 0.448 nan 8.290 nan 0.000 0.508 65 S N 0.168 115.842 115.700 -0.044 0.000 2.592 65 S HA 0.648 5.118 4.470 0.001 0.000 0.271 65 S C 1.420 175.920 174.600 -0.167 0.000 1.326 65 S CA 0.408 58.509 58.200 -0.165 0.000 1.024 65 S CB 1.724 64.880 63.200 -0.073 0.000 0.921 65 S HN 1.285 nan 8.310 nan 0.000 0.527 66 A N 1.406 124.087 122.820 -0.232 0.000 2.014 66 A HA 0.458 4.778 4.320 0.001 0.000 0.210 66 A C -0.008 177.298 177.584 -0.464 0.000 1.188 66 A CA 0.553 52.415 52.037 -0.291 0.000 0.731 66 A CB 0.036 18.897 19.000 -0.233 0.000 0.858 66 A HN 0.600 nan 8.150 nan 0.000 0.464 67 F N -1.502 118.475 119.950 0.046 0.000 2.576 67 F HA 0.618 5.145 4.527 0.001 0.000 0.313 67 F C -0.569 175.249 175.800 0.031 0.000 1.078 67 F CA -1.005 57.058 58.000 0.105 0.000 0.921 67 F CB 2.376 41.404 39.000 0.045 0.000 1.232 67 F HN -0.193 nan 8.300 nan 0.000 0.459 68 V N 1.477 121.559 119.914 0.281 0.000 2.686 68 V HA 0.486 4.606 4.120 0.001 0.000 0.306 68 V C -0.935 175.217 176.094 0.097 0.000 1.065 68 V CA -0.854 61.492 62.300 0.077 0.000 0.894 68 V CB 1.976 33.665 31.823 -0.222 0.000 1.004 68 V HN 0.797 nan 8.190 nan 0.000 0.424 69 E N 2.824 123.048 120.200 0.039 0.000 2.266 69 E HA 0.764 5.114 4.350 0.001 0.000 0.268 69 E C -1.982 174.606 176.600 -0.020 0.000 0.879 69 E CA -0.552 55.845 56.400 -0.004 0.000 0.762 69 E CB 2.513 32.205 29.700 -0.013 0.000 1.199 69 E HN 0.449 nan 8.360 nan 0.000 0.422 70 V N 5.051 124.940 119.914 -0.041 0.000 2.487 70 V HA 0.418 4.538 4.120 0.001 0.000 0.298 70 V C -0.738 175.314 176.094 -0.070 0.000 1.028 70 V CA -0.645 61.642 62.300 -0.023 0.000 0.860 70 V CB 1.305 33.158 31.823 0.050 0.000 0.991 70 V HN 0.583 nan 8.190 nan 0.000 0.427 71 L N 5.346 126.504 121.223 -0.108 0.000 2.319 71 L HA 0.849 5.189 4.340 0.001 0.000 0.267 71 L C -0.286 176.473 176.870 -0.185 0.000 1.011 71 L CA -0.722 54.035 54.840 -0.139 0.000 0.818 71 L CB 2.214 44.214 42.059 -0.099 0.000 1.316 71 L HN 0.558 nan 8.230 nan 0.000 0.432 72 V N -1.628 118.071 119.914 -0.358 0.000 2.769 72 V HA 1.090 5.210 4.120 0.001 0.000 0.312 72 V C -0.100 175.587 176.094 -0.679 0.000 1.061 72 V CA -0.287 61.624 62.300 -0.648 0.000 0.931 72 V CB 1.188 32.159 31.823 -1.419 0.000 1.010 72 V HN 0.849 nan 8.190 nan 0.000 0.433 73 G N 0.822 109.426 108.800 -0.328 0.000 2.721 73 G HA2 0.677 4.637 3.960 0.001 0.000 0.296 73 G HA3 0.677 4.637 3.960 0.001 0.000 0.296 73 G C -1.363 173.623 174.900 0.144 0.000 1.383 73 G CA -0.160 44.778 45.100 -0.270 0.000 0.788 73 G HN 1.120 nan 8.290 nan 0.000 0.500 74 S N -1.594 114.125 115.700 0.031 0.000 2.536 74 S HA 0.542 5.013 4.470 0.001 0.000 0.298 74 S C 1.285 175.874 174.600 -0.018 0.000 1.083 74 S CA 0.362 58.605 58.200 0.072 0.000 0.995 74 S CB 1.687 64.930 63.200 0.072 0.000 1.058 74 S HN 1.330 nan 8.310 nan 0.000 0.488 75 S N 2.745 118.451 115.700 0.010 0.000 2.496 75 S HA 0.276 4.747 4.470 0.001 0.000 0.224 75 S C 0.839 175.439 174.600 -0.001 0.000 0.996 75 S CA 0.208 58.413 58.200 0.008 0.000 0.927 75 S CB -0.362 62.855 63.200 0.028 0.000 0.774 75 S HN 1.006 nan 8.310 nan 0.000 0.524 76 A N 1.191 124.008 122.820 -0.006 0.000 2.450 76 A HA 0.568 4.888 4.320 0.001 0.000 0.255 76 A C 1.388 178.962 177.584 -0.018 0.000 1.096 76 A CA 0.031 52.061 52.037 -0.012 0.000 0.778 76 A CB -0.924 18.066 19.000 -0.018 0.000 1.031 76 A HN 1.481 nan 8.150 nan 0.000 0.494 77 G N 1.715 110.507 108.800 -0.014 0.000 2.221 77 G HA2 0.211 4.172 3.960 0.001 0.000 0.265 77 G HA3 0.211 4.172 3.960 0.001 0.000 0.265 77 G C 1.592 176.482 174.900 -0.018 0.000 1.041 77 G CA 0.825 45.916 45.100 -0.015 0.000 0.807 77 G HN 3.058 nan 8.290 nan 0.000 0.502 78 G N -1.225 107.567 108.800 -0.013 0.000 2.752 78 G HA2 0.413 4.373 3.960 0.001 0.000 0.234 78 G HA3 0.413 4.373 3.960 0.001 0.000 0.234 78 G C 0.120 174.996 174.900 -0.040 0.000 1.367 78 G CA 0.899 45.992 45.100 -0.012 0.000 0.879 78 G HN 2.457 nan 8.290 nan 0.000 0.563 79 A N -0.418 122.382 122.820 -0.034 0.000 2.476 79 A HA 0.893 5.214 4.320 0.001 0.000 0.280 79 A C 0.457 178.039 177.584 -0.004 0.000 1.081 79 A CA 0.895 52.868 52.037 -0.106 0.000 0.753 79 A CB 1.044 19.947 19.000 -0.161 0.000 1.248 79 A HN 2.380 nan 8.150 nan 0.000 0.424 80 G N 0.060 108.846 108.800 -0.024 0.000 2.535 80 G HA2 0.485 4.445 3.960 0.001 0.000 0.303 80 G HA3 0.485 4.445 3.960 0.001 0.000 0.303 80 G C 0.421 175.398 174.900 0.130 0.000 1.237 80 G CA -0.305 44.824 45.100 0.048 0.000 0.986 80 G HN 0.582 nan 8.290 nan 0.000 0.494 81 E N -0.039 120.226 120.200 0.109 0.000 2.038 81 E HA -0.125 4.225 4.350 0.001 0.000 0.195 81 E C 2.128 178.794 176.600 0.111 0.000 1.000 81 E CA 0.975 57.446 56.400 0.118 0.000 0.803 81 E CB -0.059 29.677 29.700 0.058 0.000 0.750 81 E HN 0.439 nan 8.360 nan 0.000 0.448 82 Q N 0.675 120.511 119.800 0.060 0.000 2.387 82 Q HA -0.046 4.294 4.340 0.001 0.000 0.211 82 Q C 0.620 176.634 176.000 0.022 0.000 0.952 82 Q CA 0.428 56.255 55.803 0.039 0.000 0.957 82 Q CB 0.210 28.962 28.738 0.023 0.000 1.002 82 Q HN 0.215 nan 8.270 nan 0.000 0.502 83 D N -1.032 119.374 120.400 0.010 0.000 2.380 83 D HA -0.006 4.634 4.640 0.001 0.000 0.212 83 D C -0.390 175.786 176.300 -0.207 0.000 1.021 83 D CA 0.148 54.086 54.000 -0.103 0.000 0.884 83 D CB 0.445 41.135 40.800 -0.184 0.000 1.001 83 D HN 0.131 nan 8.370 nan 0.000 0.506 84 Y N 1.601 121.867 120.300 -0.057 0.000 2.359 84 Y HA 0.257 4.807 4.550 0.001 0.000 0.334 84 Y C 0.765 176.572 175.900 -0.156 0.000 1.058 84 Y CA -0.341 57.677 58.100 -0.136 0.000 1.244 84 Y CB 0.743 39.120 38.460 -0.138 0.000 1.187 84 Y HN -0.238 nan 8.280 nan 0.000 0.510 85 E N 1.597 121.698 120.200 -0.165 0.000 2.313 85 E HA 0.373 4.724 4.350 0.001 0.000 0.272 85 E C -1.178 175.324 176.600 -0.164 0.000 1.038 85 E CA -0.496 55.808 56.400 -0.160 0.000 0.863 85 E CB 0.894 30.437 29.700 -0.261 0.000 1.060 85 E HN 0.383 nan 8.360 nan 0.000 0.402 86 V N 5.664 125.524 119.914 -0.090 0.000 2.488 86 V HA 0.046 4.166 4.120 0.001 0.000 0.277 86 V C 0.726 176.766 176.094 -0.091 0.000 1.046 86 V CA 0.010 62.260 62.300 -0.084 0.000 0.986 86 V CB 1.064 32.859 31.823 -0.048 0.000 0.989 86 V HN 0.719 nan 8.190 nan 0.000 0.475 87 L N 5.481 126.640 121.223 -0.107 0.000 2.347 87 L HA 0.440 4.781 4.340 0.001 0.000 0.196 87 L C 0.577 177.426 176.870 -0.036 0.000 1.072 87 L CA 1.182 55.982 54.840 -0.067 0.000 0.817 87 L CB 0.301 42.307 42.059 -0.087 0.000 1.029 87 L HN 0.535 nan 8.230 nan 0.000 0.478 88 L N 0.573 121.759 121.223 -0.063 0.000 2.295 88 L HA 0.450 4.790 4.340 0.001 0.000 0.281 88 L C -0.356 176.450 176.870 -0.107 0.000 1.018 88 L CA -0.433 54.337 54.840 -0.117 0.000 0.841 88 L CB 1.107 43.027 42.059 -0.231 0.000 1.218 88 L HN -0.087 nan 8.230 nan 0.000 0.424 89 V N 4.966 124.835 119.914 -0.074 0.000 3.032 89 V HA 0.034 4.155 4.120 0.001 0.000 0.307 89 V C 0.699 176.770 176.094 -0.040 0.000 1.097 89 V CA 0.121 62.392 62.300 -0.047 0.000 1.191 89 V CB 0.882 32.692 31.823 -0.022 0.000 0.964 89 V HN 0.948 nan 8.190 nan 0.000 0.494 90 T N 5.887 120.430 114.554 -0.018 0.000 2.656 90 T HA 0.001 4.352 4.350 0.001 0.000 0.263 90 T C 0.092 174.866 174.700 0.124 0.000 1.017 90 T CA 0.551 62.671 62.100 0.033 0.000 1.216 90 T CB -0.341 68.495 68.868 -0.053 0.000 0.989 90 T HN 0.834 nan 8.240 nan 0.000 0.507 91 S N 2.787 118.612 115.700 0.209 0.000 2.503 91 S HA 0.502 4.972 4.470 0.001 0.000 0.301 91 S C 0.180 175.038 174.600 0.430 0.000 1.087 91 S CA -0.815 57.539 58.200 0.256 0.000 1.042 91 S CB 1.907 65.180 63.200 0.122 0.000 1.043 91 S HN 0.637 nan 8.310 nan 0.000 0.489 92 S N 0.630 116.478 115.700 0.246 0.000 2.562 92 S HA 0.567 5.037 4.470 0.001 0.000 0.275 92 S C -0.422 174.134 174.600 -0.074 0.000 1.281 92 S CA -0.406 57.849 58.200 0.093 0.000 1.045 92 S CB 0.016 63.220 63.200 0.008 0.000 0.962 92 S HN 0.647 nan 8.310 nan 0.000 0.503 93 F N 2.042 121.921 119.950 -0.119 0.000 2.871 93 F HA 0.492 5.020 4.527 0.001 0.000 0.344 93 F C 0.270 176.000 175.800 -0.117 0.000 1.078 93 F CA -0.249 57.708 58.000 -0.072 0.000 1.149 93 F CB 0.707 39.681 39.000 -0.042 0.000 1.087 93 F HN 0.375 nan 8.300 nan 0.000 0.557 94 M N 0.366 119.941 119.600 -0.041 0.000 2.373 94 M HA 0.271 4.752 4.480 0.001 0.000 0.290 94 M C -0.657 175.527 176.300 -0.193 0.000 1.143 94 M CA -0.500 54.744 55.300 -0.092 0.000 0.949 94 M CB 1.664 34.223 32.600 -0.068 0.000 1.756 94 M HN -0.015 nan 8.290 nan 0.000 0.494 95 S N 3.128 118.716 115.700 -0.187 0.000 2.669 95 S HA 0.585 5.056 4.470 0.001 0.000 0.270 95 S C -2.395 171.970 174.600 -0.392 0.000 1.225 95 S CA -0.984 57.052 58.200 -0.274 0.000 0.991 95 S CB 0.880 63.961 63.200 -0.198 0.000 0.987 95 S HN 0.533 nan 8.310 nan 0.000 0.552 96 P HA -0.068 nan 4.420 nan 0.000 0.215 96 P C 1.531 178.658 177.300 -0.287 0.000 1.157 96 P CA 1.580 64.215 63.100 -0.777 0.000 0.868 96 P CB -0.227 31.002 31.700 -0.785 0.000 0.788 97 S N -0.062 115.509 115.700 -0.216 0.000 2.356 97 S HA -0.186 4.285 4.470 0.001 0.000 0.223 97 S C 1.831 176.376 174.600 -0.092 0.000 1.032 97 S CA 1.347 59.474 58.200 -0.120 0.000 1.005 97 S CB -1.015 62.124 63.200 -0.102 0.000 0.867 97 S HN 0.342 nan 8.310 nan 0.000 0.449 98 E N 1.415 121.553 120.200 -0.103 0.000 2.072 98 E HA -0.064 4.286 4.350 0.001 0.000 0.191 98 E C 2.305 178.871 176.600 -0.057 0.000 0.985 98 E CA 1.236 57.592 56.400 -0.073 0.000 0.801 98 E CB -0.209 29.446 29.700 -0.076 0.000 0.750 98 E HN 0.357 nan 8.360 nan 0.000 0.452 99 S N 0.672 116.332 115.700 -0.066 0.000 2.370 99 S HA -0.146 4.324 4.470 0.001 0.000 0.226 99 S C 1.857 176.455 174.600 -0.004 0.000 1.033 99 S CA 0.978 59.166 58.200 -0.020 0.000 1.011 99 S CB -0.140 63.097 63.200 0.062 0.000 0.852 99 S HN 0.207 nan 8.310 nan 0.000 0.457 100 R N 1.045 121.540 120.500 -0.009 0.000 2.075 100 R HA -0.042 4.299 4.340 0.001 0.000 0.232 100 R C 2.551 178.846 176.300 -0.009 0.000 1.126 100 R CA 1.645 57.745 56.100 -0.000 0.000 0.963 100 R CB -0.306 29.990 30.300 -0.006 0.000 0.858 100 R HN 0.537 nan 8.270 nan 0.000 0.435 101 S N -1.513 114.175 115.700 -0.020 0.000 2.524 101 S HA 0.138 4.609 4.470 0.001 0.000 0.216 101 S C 1.303 175.894 174.600 -0.015 0.000 0.987 101 S CA 0.341 58.531 58.200 -0.017 0.000 0.909 101 S CB 1.000 64.187 63.200 -0.023 0.000 0.781 101 S HN 0.472 nan 8.310 nan 0.000 0.521 102 G N 1.132 109.921 108.800 -0.018 0.000 2.137 102 G HA2 -0.229 3.731 3.960 0.001 0.000 0.237 102 G HA3 -0.229 3.731 3.960 0.001 0.000 0.237 102 G C -0.038 174.852 174.900 -0.017 0.000 1.002 102 G CA 0.092 45.183 45.100 -0.015 0.000 0.702 102 G HN 0.655 nan 8.290 nan 0.000 0.515 103 S N 0.116 115.802 115.700 -0.023 0.000 2.545 103 S HA 0.488 4.958 4.470 0.001 0.000 0.275 103 S C 0.696 175.284 174.600 -0.021 0.000 1.299 103 S CA 0.110 58.297 58.200 -0.022 0.000 1.048 103 S CB 0.838 64.022 63.200 -0.027 0.000 0.938 103 S HN 0.699 nan 8.310 nan 0.000 0.496 104 N N 1.219 119.912 118.700 -0.013 0.000 2.696 104 N HA -0.115 4.625 4.740 0.001 0.000 0.256 104 N C -2.628 172.884 175.510 0.003 0.000 1.031 104 N CA 0.317 53.364 53.050 -0.005 0.000 0.730 104 N CB -0.857 37.623 38.487 -0.012 0.000 0.894 104 N HN 0.417 nan 8.380 nan 0.000 0.544 105 P HA 0.061 nan 4.420 nan 0.000 0.245 105 P C -0.143 177.166 177.300 0.014 0.000 1.203 105 P CA 0.831 63.932 63.100 0.002 0.000 0.792 105 P CB 0.358 32.053 31.700 -0.008 0.000 0.997 106 N N -0.873 117.844 118.700 0.027 0.000 2.204 106 N HA 0.092 4.832 4.740 0.001 0.000 0.219 106 N C 0.393 175.943 175.510 0.067 0.000 1.151 106 N CA -0.434 52.640 53.050 0.040 0.000 0.867 106 N CB 0.085 38.596 38.487 0.041 0.000 1.043 106 N HN -0.064 nan 8.380 nan 0.000 0.516 107 R N 2.003 122.554 120.500 0.084 0.000 2.504 107 R HA 0.027 4.367 4.340 0.001 0.000 0.291 107 R C -0.488 175.914 176.300 0.169 0.000 0.974 107 R CA 0.167 56.331 56.100 0.107 0.000 1.077 107 R CB 0.284 30.646 30.300 0.102 0.000 0.926 107 R HN -0.049 nan 8.270 nan 0.000 0.407 108 V N 5.589 125.573 119.914 0.117 0.000 2.435 108 V HA 0.532 4.652 4.120 0.001 0.000 0.290 108 V C -0.695 175.434 176.094 0.058 0.000 1.030 108 V CA -0.609 61.763 62.300 0.120 0.000 0.881 108 V CB 1.400 33.315 31.823 0.154 0.000 0.983 108 V HN 0.838 nan 8.190 nan 0.000 0.445 109 R N 6.081 126.626 120.500 0.075 0.000 2.561 109 R HA 0.536 4.877 4.340 0.001 0.000 0.297 109 R C -0.879 175.220 176.300 -0.334 0.000 0.969 109 R CA -0.730 55.229 56.100 -0.234 0.000 0.879 109 R CB 2.357 32.346 30.300 -0.517 0.000 1.178 109 R HN 0.795 nan 8.270 nan 0.000 0.445 110 M N 3.217 122.539 119.600 -0.465 0.000 2.300 110 M HA 0.452 4.933 4.480 0.001 0.000 0.348 110 M C -1.523 174.420 176.300 -0.596 0.000 1.151 110 M CA -0.443 54.668 55.300 -0.315 0.000 1.046 110 M CB 0.911 33.439 32.600 -0.121 0.000 1.647 110 M HN 0.527 nan 8.290 nan 0.000 0.451 111 F N 2.825 122.806 119.950 0.052 0.000 2.513 111 F HA 0.482 5.010 4.527 0.001 0.000 0.358 111 F C 0.695 176.516 175.800 0.034 0.000 1.118 111 F CA -0.720 57.303 58.000 0.038 0.000 1.037 111 F CB 1.207 40.241 39.000 0.056 0.000 1.276 111 F HN 0.625 nan 8.300 nan 0.000 0.446 112 G N 2.335 111.203 108.800 0.113 0.000 2.563 112 G HA2 0.323 4.284 3.960 0.001 0.000 0.283 112 G HA3 0.323 4.284 3.960 0.001 0.000 0.283 112 G C -1.833 173.057 174.900 -0.016 0.000 1.309 112 G CA -1.330 43.785 45.100 0.024 0.000 1.022 112 G HN 0.331 nan 8.290 nan 0.000 0.501 113 P HA -0.079 nan 4.420 nan 0.000 0.218 113 P C 1.282 178.563 177.300 -0.032 0.000 1.148 113 P CA 1.514 64.519 63.100 -0.158 0.000 0.822 113 P CB 0.105 31.635 31.700 -0.283 0.000 0.784 114 D N -0.299 120.095 120.400 -0.010 0.000 2.277 114 D HA -0.114 4.526 4.640 0.001 0.000 0.208 114 D C 1.268 177.596 176.300 0.047 0.000 0.962 114 D CA 0.915 54.927 54.000 0.020 0.000 0.865 114 D CB -0.440 40.370 40.800 0.018 0.000 0.939 114 D HN 0.222 nan 8.370 nan 0.000 0.510 115 K N 0.005 120.452 120.400 0.078 0.000 2.367 115 K HA 0.230 4.550 4.320 0.001 0.000 0.194 115 K C 0.784 177.449 176.600 0.108 0.000 1.027 115 K CA -0.085 56.279 56.287 0.128 0.000 1.075 115 K CB 0.910 33.554 32.500 0.241 0.000 0.845 115 K HN 0.167 nan 8.250 nan 0.000 0.529 116 L N 1.661 122.933 121.223 0.082 0.000 2.399 116 L HA 0.228 4.569 4.340 0.001 0.000 0.265 116 L C 0.447 177.345 176.870 0.046 0.000 1.089 116 L CA -1.091 53.782 54.840 0.056 0.000 0.802 116 L CB 1.091 43.192 42.059 0.070 0.000 1.180 116 L HN -0.164 nan 8.230 nan 0.000 0.454 117 V N 0.245 120.181 119.914 0.036 0.000 2.508 117 V HA 0.175 4.296 4.120 0.001 0.000 0.281 117 V C 1.040 177.171 176.094 0.062 0.000 1.041 117 V CA -0.091 62.233 62.300 0.040 0.000 1.016 117 V CB 0.759 32.599 31.823 0.028 0.000 0.984 117 V HN 0.764 nan 8.190 nan 0.000 0.478 118 R N 3.449 123.984 120.500 0.060 0.000 2.240 118 R HA 0.205 4.546 4.340 0.001 0.000 0.203 118 R C 2.252 178.603 176.300 0.086 0.000 1.011 118 R CA 1.154 57.296 56.100 0.070 0.000 1.007 118 R CB -0.155 30.177 30.300 0.053 0.000 0.911 118 R HN 0.973 nan 8.270 nan 0.000 0.468 119 A N 0.904 123.775 122.820 0.084 0.000 1.858 119 A HA -0.118 4.202 4.320 0.001 0.000 0.216 119 A C 2.273 179.956 177.584 0.165 0.000 1.190 119 A CA 1.756 53.853 52.037 0.099 0.000 0.617 119 A CB -0.660 18.390 19.000 0.083 0.000 0.827 119 A HN 0.375 nan 8.150 nan 0.000 0.443 120 A N -0.365 122.568 122.820 0.188 0.000 1.897 120 A HA 0.272 4.593 4.320 0.001 0.000 0.215 120 A C 2.410 180.232 177.584 0.397 0.000 1.181 120 A CA 1.750 53.980 52.037 0.322 0.000 0.620 120 A CB -0.923 18.150 19.000 0.122 0.000 0.821 120 A HN 1.095 nan 8.150 nan 0.000 0.443 121 A N -0.714 122.245 122.820 0.233 0.000 2.172 121 A HA -0.037 4.284 4.320 0.001 0.000 0.216 121 A C 1.811 179.511 177.584 0.194 0.000 1.154 121 A CA 1.813 53.980 52.037 0.216 0.000 0.701 121 A CB -0.334 18.745 19.000 0.132 0.000 0.789 121 A HN 0.505 nan 8.150 nan 0.000 0.465 122 E N 0.201 120.499 120.200 0.162 0.000 2.158 122 E HA 0.014 4.364 4.350 0.001 0.000 0.191 122 E C 0.619 177.245 176.600 0.043 0.000 0.982 122 E CA 0.828 57.284 56.400 0.094 0.000 0.823 122 E CB 0.040 29.781 29.700 0.067 0.000 0.766 122 E HN 0.655 nan 8.360 nan 0.000 0.468 123 K N -0.213 120.205 120.400 0.030 0.000 2.148 123 K HA 0.441 4.762 4.320 0.001 0.000 0.239 123 K C -0.195 176.162 176.600 -0.404 0.000 1.018 123 K CA -0.665 55.472 56.287 -0.249 0.000 0.923 123 K CB 1.000 33.199 32.500 -0.503 0.000 1.117 123 K HN -0.138 nan 8.250 nan 0.000 0.477 124 R N 0.289 120.405 120.500 -0.640 0.000 2.532 124 R HA 0.417 4.758 4.340 0.001 0.000 0.295 124 R C -1.029 174.812 176.300 -0.764 0.000 0.968 124 R CA -0.650 55.164 56.100 -0.476 0.000 0.916 124 R CB 0.970 31.129 30.300 -0.235 0.000 1.124 124 R HN 0.536 nan 8.270 nan 0.000 0.463 125 W N 0.273 121.559 121.300 -0.024 0.000 3.047 125 W HA 0.249 4.910 4.660 0.001 0.000 0.341 125 W C 0.088 176.575 176.519 -0.053 0.000 1.225 125 W CA -0.578 56.741 57.345 -0.044 0.000 1.150 125 W CB 0.968 30.399 29.460 -0.049 0.000 1.470 125 W HN 0.628 nan 8.180 nan 0.000 0.578 126 D N -1.020 119.499 120.400 0.199 0.000 2.516 126 D HA 0.167 4.808 4.640 0.001 0.000 0.241 126 D C 0.206 176.529 176.300 0.038 0.000 1.246 126 D CA -0.116 53.931 54.000 0.078 0.000 0.808 126 D CB 0.312 41.140 40.800 0.046 0.000 1.147 126 D HN 0.052 nan 8.370 nan 0.000 0.527 127 R N 0.249 120.790 120.500 0.068 0.000 2.750 127 R HA 0.736 5.077 4.340 0.001 0.000 0.281 127 R C -1.225 175.062 176.300 -0.022 0.000 0.972 127 R CA -0.888 55.231 56.100 0.032 0.000 0.912 127 R CB 2.853 33.218 30.300 0.109 0.000 1.187 127 R HN -0.105 nan 8.270 nan 0.000 0.464 128 V N 2.256 122.111 119.914 -0.098 0.000 2.567 128 V HA 0.307 4.427 4.120 0.001 0.000 0.298 128 V C -0.507 175.470 176.094 -0.197 0.000 1.047 128 V CA -0.852 61.317 62.300 -0.218 0.000 0.880 128 V CB 2.295 33.819 31.823 -0.498 0.000 1.009 128 V HN 0.575 nan 8.190 nan 0.000 0.429 129 K N 5.348 125.609 120.400 -0.232 0.000 2.265 129 K HA 0.716 5.037 4.320 0.001 0.000 0.267 129 K C -1.203 175.295 176.600 -0.170 0.000 0.994 129 K CA -0.536 55.556 56.287 -0.325 0.000 0.860 129 K CB 1.154 33.244 32.500 -0.684 0.000 1.099 129 K HN 0.643 nan 8.250 nan 0.000 0.448 130 I N 4.638 125.147 120.570 -0.102 0.000 2.362 130 I HA 0.245 4.415 4.170 0.001 0.000 0.289 130 I C -0.719 175.432 176.117 0.056 0.000 0.994 130 I CA -1.137 60.170 61.300 0.011 0.000 1.158 130 I CB 1.873 39.928 38.000 0.092 0.000 1.315 130 I HN 0.216 nan 8.210 nan 0.000 0.451 131 V N 5.451 125.394 119.914 0.049 0.000 2.417 131 V HA 0.365 4.486 4.120 0.001 0.000 0.291 131 V C -0.301 175.860 176.094 0.112 0.000 1.024 131 V CA -0.491 61.858 62.300 0.081 0.000 0.861 131 V CB 1.450 33.285 31.823 0.020 0.000 0.985 131 V HN 0.808 nan 8.190 nan 0.000 0.436 132 C N 3.558 122.960 119.300 0.169 0.000 2.382 132 C HA 0.785 5.246 4.460 0.001 0.000 0.327 132 C C 0.541 175.683 174.990 0.253 0.000 1.250 132 C CA -0.428 58.703 59.018 0.188 0.000 1.707 132 C CB 1.180 29.037 27.740 0.194 0.000 2.272 132 C HN 0.891 nan 8.230 nan 0.000 0.506 133 S N 1.505 117.268 115.700 0.105 0.000 2.542 133 S HA 0.686 5.156 4.470 0.001 0.000 0.293 133 S C -0.858 173.484 174.600 -0.431 0.000 1.089 133 S CA -0.406 57.763 58.200 -0.051 0.000 0.961 133 S CB 1.717 64.951 63.200 0.056 0.000 1.062 133 S HN 0.726 nan 8.310 nan 0.000 0.483 134 Q N 1.779 121.161 119.800 -0.696 0.000 3.412 134 Q HA 0.400 4.740 4.340 0.001 0.000 0.219 134 Q C -2.657 173.069 176.000 -0.456 0.000 0.913 134 Q CA -1.563 53.807 55.803 -0.722 0.000 0.722 134 Q CB 1.111 29.077 28.738 -1.287 0.000 1.385 134 Q HN 0.252 nan 8.270 nan 0.000 0.461 135 P HA 0.058 nan 4.420 nan 0.000 0.235 135 P C -0.007 177.050 177.300 -0.405 0.000 1.177 135 P CA 0.583 63.412 63.100 -0.452 0.000 0.785 135 P CB 0.207 31.557 31.700 -0.583 0.000 0.885 136 Y N -0.852 119.409 120.300 -0.065 0.000 2.500 136 Y HA 0.307 4.857 4.550 0.001 0.000 0.270 136 Y C 1.029 176.894 175.900 -0.059 0.000 1.134 136 Y CA -0.015 58.053 58.100 -0.053 0.000 1.293 136 Y CB 0.081 38.504 38.460 -0.061 0.000 1.063 136 Y HN -0.111 nan 8.280 nan 0.000 0.534 137 S N -0.250 115.460 115.700 0.016 0.000 2.603 137 S HA 0.423 4.893 4.470 0.001 0.000 0.274 137 S C -0.460 174.127 174.600 -0.021 0.000 1.168 137 S CA -0.834 57.368 58.200 0.004 0.000 0.963 137 S CB 1.083 64.286 63.200 0.006 0.000 1.078 137 S HN 0.227 nan 8.310 nan 0.000 0.477 138 K N 2.296 122.698 120.400 0.003 0.000 2.399 138 K HA 0.236 4.557 4.320 0.001 0.000 0.204 138 K C 0.099 176.717 176.600 0.029 0.000 1.023 138 K CA -0.196 56.102 56.287 0.019 0.000 1.127 138 K CB 0.358 32.867 32.500 0.015 0.000 0.856 138 K HN 0.504 nan 8.250 nan 0.000 0.514 139 D N 0.484 120.899 120.400 0.024 0.000 2.234 139 D HA -0.016 4.625 4.640 0.001 0.000 0.205 139 D C 0.151 176.468 176.300 0.028 0.000 0.962 139 D CA 0.830 54.843 54.000 0.022 0.000 0.855 139 D CB 0.370 41.179 40.800 0.015 0.000 0.951 139 D HN -0.057 nan 8.370 nan 0.000 0.500 140 S N -0.101 115.626 115.700 0.044 0.000 2.588 140 S HA 0.497 4.968 4.470 0.001 0.000 0.275 140 S C -2.694 171.958 174.600 0.086 0.000 1.130 140 S CA -1.228 57.000 58.200 0.046 0.000 0.855 140 S CB 2.588 65.807 63.200 0.031 0.000 1.116 140 S HN -0.183 nan 8.310 nan 0.000 0.472 141 P HA 0.443 nan 4.420 nan 0.000 0.269 141 P C -0.960 176.338 177.300 -0.004 0.000 1.209 141 P CA -0.187 62.892 63.100 -0.035 0.000 0.776 141 P CB 0.130 31.776 31.700 -0.090 0.000 0.876 142 F N -0.789 119.042 119.950 -0.198 0.000 2.664 142 F HA 0.914 5.441 4.527 0.001 0.000 0.317 142 F C 0.197 175.770 175.800 -0.380 0.000 1.108 142 F CA -0.553 57.306 58.000 -0.236 0.000 0.957 142 F CB 1.174 40.063 39.000 -0.186 0.000 1.365 142 F HN 0.592 nan 8.300 nan 0.000 0.475 143 G N 0.415 109.065 108.800 -0.250 0.000 2.552 143 G HA2 0.404 4.364 3.960 0.001 0.000 0.137 143 G HA3 0.404 4.364 3.960 0.001 0.000 0.137 143 G C -2.292 172.445 174.900 -0.271 0.000 1.135 143 G CA -0.777 43.986 45.100 -0.561 0.000 1.047 143 G HN 0.795 nan 8.290 nan 0.000 0.501 144 L N 0.316 121.419 121.223 -0.200 0.000 2.354 144 L HA 0.602 4.943 4.340 0.001 0.000 0.264 144 L C 1.359 178.230 176.870 0.001 0.000 1.008 144 L CA -0.582 54.217 54.840 -0.069 0.000 0.819 144 L CB 2.152 44.239 42.059 0.047 0.000 1.339 144 L HN 0.612 nan 8.230 nan 0.000 0.420 145 S N 1.020 116.709 115.700 -0.018 0.000 2.404 145 S HA 0.210 4.681 4.470 0.001 0.000 0.223 145 S C -0.088 174.673 174.600 0.268 0.000 1.040 145 S CA 0.442 58.713 58.200 0.119 0.000 0.957 145 S CB 0.261 63.557 63.200 0.160 0.000 0.826 145 S HN 0.463 nan 8.310 nan 0.000 0.491 146 F N -1.358 118.637 119.950 0.075 0.000 2.779 146 F HA 0.788 5.315 4.527 0.001 0.000 0.316 146 F C -1.307 174.511 175.800 0.030 0.000 1.164 146 F CA -1.231 56.806 58.000 0.063 0.000 0.924 146 F CB 1.522 40.557 39.000 0.058 0.000 1.348 146 F HN -0.186 nan 8.300 nan 0.000 0.467 147 V N 0.693 120.736 119.914 0.215 0.000 2.817 147 V HA 0.904 5.024 4.120 0.001 0.000 0.303 147 V C -1.373 174.706 176.094 -0.025 0.000 1.151 147 V CA -0.052 62.228 62.300 -0.032 0.000 0.929 147 V CB 1.742 33.500 31.823 -0.108 0.000 1.030 147 V HN 1.495 nan 8.190 nan 0.000 0.427 148 R N 4.983 125.364 120.500 -0.199 0.000 2.513 148 R HA 0.849 5.189 4.340 0.001 0.000 0.301 148 R C -1.498 174.440 176.300 -0.602 0.000 0.968 148 R CA -0.354 55.594 56.100 -0.253 0.000 0.872 148 R CB 1.453 31.735 30.300 -0.029 0.000 1.177 148 R HN 0.674 nan 8.270 nan 0.000 0.444 149 F N 2.034 121.879 119.950 -0.175 0.000 2.458 149 F HA 0.647 5.174 4.527 0.001 0.000 0.330 149 F C 0.784 176.387 175.800 -0.327 0.000 1.082 149 F CA -0.566 57.358 58.000 -0.126 0.000 0.995 149 F CB 2.151 41.146 39.000 -0.009 0.000 1.170 149 F HN 0.508 nan 8.300 nan 0.000 0.478 150 H N -0.009 119.241 119.070 0.301 0.000 2.717 150 H HA 0.387 4.944 4.556 0.001 0.000 0.366 150 H C -0.650 174.819 175.328 0.235 0.000 1.132 150 H CA -0.864 55.318 56.048 0.222 0.000 1.180 150 H CB 2.106 31.983 29.762 0.192 0.000 1.678 150 H HN 0.635 nan 8.280 nan 0.000 0.537 151 S N 2.353 118.216 115.700 0.271 0.000 2.669 151 S HA 0.383 4.853 4.470 0.001 0.000 0.270 151 S C -2.647 172.032 174.600 0.131 0.000 1.225 151 S CA -1.503 56.818 58.200 0.201 0.000 0.991 151 S CB 1.186 64.463 63.200 0.128 0.000 0.987 151 S HN 0.301 nan 8.310 nan 0.000 0.552 152 P HA 0.300 nan 4.420 nan 0.000 0.267 152 P C -2.255 174.963 177.300 -0.137 0.000 1.200 152 P CA -0.720 62.315 63.100 -0.108 0.000 0.772 152 P CB -0.519 31.209 31.700 0.048 0.000 0.855 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.019 63.100 -0.135 0.000 0.800 153 P CB 0.000 31.598 31.700 -0.171 0.000 0.726