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 2hgj_1_O DATA FIRST_RESID 6 DATA SEQUENCE LRPNPGANKR RKRVGRGPGS GHGKTATRGH KGQKSRSGGL KDPRRFEGGR DATA SEQUENCE STTLMRLPKR GMQGQVPGEI KRPRYQGVNL KDLARFEGEV TPELLVRAGL DATA SEQUENCE LKKGYRLKIL GEGEAKPLKV VAHAFSKSAL EKLKAAGGEP VLLEA 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.870 176.870 0.001 0.000 1.165 6 L CA 0.000 54.840 54.840 0.001 0.000 0.813 6 L CB 0.000 42.059 42.059 0.001 0.000 0.961 7 R N -2.636 117.865 120.500 0.001 0.000 3.359 7 R HA 0.354 4.694 4.340 0.000 0.000 0.098 7 R C -1.717 174.583 176.300 0.001 0.000 0.779 7 R CA 0.388 56.488 56.100 0.001 0.000 1.967 7 R CB -1.987 28.314 30.300 0.001 0.000 1.617 7 R HN -0.005 nan 8.270 nan 0.000 0.469 8 P HA -0.014 nan 4.420 nan 0.000 0.316 8 P C -1.097 176.204 177.300 0.001 0.000 1.508 8 P CA 0.156 63.257 63.100 0.001 0.000 0.741 8 P CB -1.012 30.689 31.700 0.001 0.000 1.593 9 N N 0.161 118.862 118.700 0.001 0.000 2.058 9 N HA -0.129 4.611 4.740 0.000 0.000 0.272 9 N C -1.994 173.517 175.510 0.001 0.000 1.224 9 N CA -0.566 52.484 53.050 0.001 0.000 0.826 9 N CB -1.155 37.333 38.487 0.001 0.000 1.062 9 N HN 0.132 nan 8.380 nan 0.000 0.472 10 P HA -0.051 nan 4.420 nan 0.000 0.259 10 P C 1.090 178.391 177.300 0.001 0.000 1.155 10 P CA 0.501 63.602 63.100 0.001 0.000 0.759 10 P CB 0.052 31.753 31.700 0.001 0.000 0.753 11 G N 3.771 112.572 108.800 0.001 0.000 2.041 11 G HA2 -0.124 3.836 3.960 0.000 0.000 0.187 11 G HA3 -0.124 3.836 3.960 0.000 0.000 0.187 11 G C 1.235 176.135 174.900 0.001 0.000 1.497 11 G CA 1.157 46.257 45.100 0.001 0.000 1.012 11 G HN 0.599 nan 8.290 nan 0.000 0.383 12 A N 0.601 123.422 122.820 0.001 0.000 2.240 12 A HA -0.142 4.178 4.320 0.000 0.000 0.199 12 A C 2.018 179.603 177.584 0.001 0.000 1.172 12 A CA 3.027 55.065 52.037 0.001 0.000 0.807 12 A CB -1.232 17.769 19.000 0.001 0.000 0.830 12 A HN 0.901 nan 8.150 nan 0.000 0.527 13 N N -1.985 116.716 118.700 0.001 0.000 2.219 13 N HA 0.279 5.019 4.740 0.000 0.000 0.238 13 N C 0.224 175.735 175.510 0.001 0.000 1.061 13 N CA 0.262 53.313 53.050 0.001 0.000 1.162 13 N CB -0.035 38.453 38.487 0.001 0.000 1.518 13 N HN 0.474 nan 8.380 nan 0.000 0.609 14 K N -0.986 119.415 120.400 0.002 0.000 1.705 14 K HA -0.254 4.066 4.320 0.000 0.000 0.508 14 K C -0.540 176.061 176.600 0.002 0.000 1.840 14 K CA 0.692 56.980 56.287 0.002 0.000 0.816 14 K CB -1.037 31.464 32.500 0.002 0.000 1.348 14 K HN 0.543 nan 8.250 nan 0.000 0.681 15 R N 1.738 122.238 120.500 0.002 0.000 3.409 15 R HA -0.212 4.128 4.340 0.000 0.000 0.144 15 R C -0.372 175.929 176.300 0.002 0.000 0.800 15 R CA 1.391 57.492 56.100 0.001 0.000 0.789 15 R CB -0.072 30.229 30.300 0.001 0.000 1.099 15 R HN 0.582 nan 8.270 nan 0.000 0.282 16 R N 2.916 123.417 120.500 0.002 0.000 2.339 16 R HA -0.260 4.080 4.340 0.000 0.000 0.240 16 R C -0.035 176.266 176.300 0.002 0.000 0.843 16 R CA 1.409 57.510 56.100 0.002 0.000 0.685 16 R CB -0.357 29.944 30.300 0.002 0.000 1.778 16 R HN 0.655 nan 8.270 nan 0.000 0.540 17 K N 1.797 122.198 120.400 0.002 0.000 2.262 17 K HA 0.109 4.429 4.320 0.000 0.000 0.200 17 K C 1.654 178.255 176.600 0.002 0.000 1.049 17 K CA 0.996 57.284 56.287 0.002 0.000 0.979 17 K CB 0.147 32.649 32.500 0.002 0.000 0.773 17 K HN 0.529 nan 8.250 nan 0.000 0.474 18 R N -0.721 119.781 120.500 0.003 0.000 3.296 18 R HA 0.084 4.424 4.340 0.000 0.000 0.114 18 R C -0.338 175.964 176.300 0.003 0.000 1.534 18 R CA 1.012 57.114 56.100 0.003 0.000 1.220 18 R CB -0.047 30.255 30.300 0.003 0.000 1.141 18 R HN -0.025 nan 8.270 nan 0.000 0.426 19 V N 0.704 120.620 119.914 0.003 0.000 5.562 19 V HA -0.179 3.941 4.120 0.000 0.000 0.232 19 V C 0.051 176.147 176.094 0.003 0.000 0.694 19 V CA 1.048 63.350 62.300 0.003 0.000 0.574 19 V CB -2.383 29.442 31.823 0.003 0.000 0.230 19 V HN 0.573 nan 8.190 nan 0.000 0.568 20 G N 3.248 112.051 108.800 0.004 0.000 2.915 20 G HA2 0.449 4.409 3.960 0.000 0.000 0.298 20 G HA3 0.449 4.409 3.960 0.000 0.000 0.298 20 G C 0.669 175.572 174.900 0.005 0.000 0.837 20 G CA -0.642 44.460 45.100 0.004 0.000 1.752 20 G HN 0.939 nan 8.290 nan 0.000 0.526 21 R N 1.276 121.779 120.500 0.005 0.000 2.500 21 R HA -0.057 4.283 4.340 0.000 0.000 0.280 21 R C 1.434 177.738 176.300 0.006 0.000 0.977 21 R CA 0.697 56.800 56.100 0.005 0.000 1.078 21 R CB -0.285 30.018 30.300 0.004 0.000 0.869 21 R HN 0.878 nan 8.270 nan 0.000 0.430 22 G N 2.119 110.923 108.800 0.006 0.000 2.596 22 G HA2 -0.278 3.682 3.960 0.000 0.000 0.334 22 G HA3 -0.278 3.682 3.960 0.000 0.000 0.334 22 G C -1.697 173.208 174.900 0.008 0.000 1.351 22 G CA 0.572 45.676 45.100 0.007 0.000 0.965 22 G HN 0.637 nan 8.290 nan 0.000 0.533 23 P HA 0.293 nan 4.420 nan 0.000 0.376 23 P C 0.423 177.737 177.300 0.025 0.000 1.303 23 P CA 0.821 63.929 63.100 0.013 0.000 1.436 23 P CB 1.078 32.782 31.700 0.006 0.000 1.647 24 G N 0.838 109.655 108.800 0.029 0.000 3.008 24 G HA2 0.161 4.121 3.960 0.000 0.000 0.272 24 G HA3 0.161 4.121 3.960 0.000 0.000 0.272 24 G C 0.828 175.748 174.900 0.034 0.000 0.764 24 G CA 0.120 45.247 45.100 0.045 0.000 2.029 24 G HN 0.000 nan 8.290 nan 0.000 0.587 25 S N 1.150 116.872 115.700 0.036 0.000 2.380 25 S HA -0.145 4.325 4.470 0.000 0.000 0.229 25 S C 2.183 176.790 174.600 0.011 0.000 1.043 25 S CA 1.757 59.971 58.200 0.023 0.000 1.038 25 S CB 0.089 63.305 63.200 0.027 0.000 0.872 25 S HN 0.689 nan 8.310 nan 0.000 0.456 26 G N -0.834 107.975 108.800 0.015 0.000 2.735 26 G HA2 0.193 4.153 3.960 0.000 0.000 0.204 26 G HA3 0.193 4.153 3.960 0.000 0.000 0.204 26 G C 0.770 175.645 174.900 -0.042 0.000 1.218 26 G CA -0.224 44.852 45.100 -0.041 0.000 0.612 26 G HN 0.329 nan 8.290 nan 0.000 0.913 27 H N 0.649 119.717 119.070 -0.003 0.000 2.599 27 H HA 0.474 5.030 4.556 -0.000 0.000 0.330 27 H C 0.982 176.307 175.328 -0.005 0.000 1.312 27 H CA 1.411 57.456 56.048 -0.004 0.000 1.985 27 H CB 0.210 29.969 29.762 -0.005 0.000 1.570 27 H HN 0.549 nan 8.280 nan 0.000 0.647 28 G N 0.671 109.551 108.800 0.133 0.000 2.873 28 G HA2 0.235 4.195 3.960 0.000 0.000 0.507 28 G HA3 0.235 4.195 3.960 0.000 0.000 0.507 28 G C -1.113 173.793 174.900 0.010 0.000 1.440 28 G CA -0.147 44.983 45.100 0.051 0.000 1.016 28 G HN 0.607 nan 8.290 nan 0.000 0.615 29 K N 1.204 121.603 120.400 -0.002 0.000 2.490 29 K HA 0.046 4.366 4.320 0.000 0.000 0.202 29 K C 0.875 177.461 176.600 -0.022 0.000 1.696 29 K CA 0.830 57.106 56.287 -0.018 0.000 0.685 29 K CB -1.240 31.240 32.500 -0.034 0.000 1.365 29 K HN 1.953 nan 8.250 nan 0.000 0.383 30 T N -1.928 112.618 114.554 -0.013 0.000 3.577 30 T HA -0.310 4.040 4.350 0.000 0.000 0.236 30 T C 1.039 175.729 174.700 -0.016 0.000 1.097 30 T CA 2.209 64.301 62.100 -0.012 0.000 1.278 30 T CB -0.351 68.512 68.868 -0.007 0.000 0.651 30 T HN 0.969 nan 8.240 nan 0.000 0.625 31 A N -0.232 122.568 122.820 -0.032 0.000 3.508 31 A HA 0.725 5.045 4.320 0.000 0.000 0.169 31 A C 1.127 178.678 177.584 -0.055 0.000 0.817 31 A CA 0.422 52.438 52.037 -0.036 0.000 1.256 31 A CB 0.187 19.164 19.000 -0.039 0.000 2.053 31 A HN 0.593 nan 8.150 nan 0.000 0.825 32 T N -0.882 113.604 114.554 -0.113 0.000 2.124 32 T HA 0.516 4.866 4.350 0.000 0.000 0.184 32 T C 0.425 174.974 174.700 -0.250 0.000 0.688 32 T CA 0.172 62.182 62.100 -0.149 0.000 1.680 32 T CB 0.006 68.850 68.868 -0.040 0.000 3.188 32 T HN 0.614 nan 8.240 nan 0.000 0.398 33 R N -0.596 119.624 120.500 -0.466 0.000 2.797 33 R HA 0.609 4.949 4.340 0.000 0.000 0.251 33 R C 1.881 177.924 176.300 -0.429 0.000 1.107 33 R CA -0.331 55.584 56.100 -0.308 0.000 1.084 33 R CB 0.010 30.245 30.300 -0.109 0.000 1.205 33 R HN 0.677 nan 8.270 nan 0.000 0.515 34 G N 0.876 109.567 108.800 -0.182 0.000 2.745 34 G HA2 -0.420 3.540 3.960 0.000 0.000 0.225 34 G HA3 -0.420 3.540 3.960 0.000 0.000 0.225 34 G C 1.212 176.069 174.900 -0.073 0.000 1.108 34 G CA 2.132 47.170 45.100 -0.104 0.000 0.749 34 G HN 0.961 nan 8.290 nan 0.000 0.625 35 H N -0.540 118.528 119.070 -0.004 0.000 2.466 35 H HA 0.025 4.581 4.556 -0.000 0.000 0.297 35 H C 1.268 176.595 175.328 -0.002 0.000 1.113 35 H CA 1.478 57.525 56.048 -0.002 0.000 1.273 35 H CB 0.014 29.774 29.762 -0.003 0.000 1.371 35 H HN 0.215 nan 8.280 nan 0.000 0.528 36 K N 1.655 122.023 120.400 -0.053 0.000 2.965 36 K HA 0.298 4.618 4.320 0.000 0.000 0.216 36 K C 0.811 177.387 176.600 -0.040 0.000 1.164 36 K CA 0.349 56.642 56.287 0.010 0.000 1.153 36 K CB 0.532 33.015 32.500 -0.027 0.000 1.045 36 K HN 0.515 nan 8.250 nan 0.000 0.460 37 G N 0.685 109.471 108.800 -0.023 0.000 2.711 37 G HA2 -0.134 3.826 3.960 0.000 0.000 0.186 37 G HA3 -0.134 3.826 3.960 0.000 0.000 0.186 37 G C 0.800 175.696 174.900 -0.007 0.000 1.635 37 G CA 0.235 45.321 45.100 -0.023 0.000 1.065 37 G HN 0.366 nan 8.290 nan 0.000 0.545 38 Q N -1.024 118.774 119.800 -0.002 0.000 2.377 38 Q HA 0.150 4.490 4.340 0.000 0.000 0.193 38 Q C 1.389 177.393 176.000 0.007 0.000 0.986 38 Q CA 0.005 55.809 55.803 0.002 0.000 0.851 38 Q CB 0.072 28.809 28.738 -0.001 0.000 0.986 38 Q HN 0.329 nan 8.270 nan 0.000 0.559 39 K N 1.708 122.113 120.400 0.007 0.000 3.354 39 K HA -0.002 4.318 4.320 0.000 0.000 0.295 39 K C 0.079 176.688 176.600 0.014 0.000 0.831 39 K CA 0.432 56.725 56.287 0.009 0.000 1.056 39 K CB -0.242 32.263 32.500 0.008 0.000 1.090 39 K HN 0.135 nan 8.250 nan 0.000 0.410 40 S N 0.299 116.010 115.700 0.017 0.000 2.499 40 S HA 0.174 4.644 4.470 0.000 0.000 0.238 40 S C -0.068 174.551 174.600 0.031 0.000 1.205 40 S CA -0.881 57.335 58.200 0.027 0.000 1.203 40 S CB 0.330 63.548 63.200 0.030 0.000 0.954 40 S HN 0.150 nan 8.310 nan 0.000 0.484 41 R N 2.141 122.655 120.500 0.024 0.000 2.891 41 R HA 0.324 4.664 4.340 0.000 0.000 0.248 41 R C 0.467 176.782 176.300 0.026 0.000 1.439 41 R CA -0.062 56.052 56.100 0.024 0.000 1.288 41 R CB 0.317 30.628 30.300 0.017 0.000 1.212 41 R HN 0.443 nan 8.270 nan 0.000 0.605 42 S N 0.906 116.627 115.700 0.034 0.000 2.465 42 S HA -0.043 4.427 4.470 0.000 0.000 0.215 42 S C 1.059 175.669 174.600 0.018 0.000 1.438 42 S CA 0.380 58.597 58.200 0.029 0.000 1.223 42 S CB -0.118 63.103 63.200 0.036 0.000 0.636 42 S HN 0.729 nan 8.310 nan 0.000 0.421 43 G N 0.701 109.507 108.800 0.009 0.000 2.469 43 G HA2 0.404 4.364 3.960 0.000 0.000 0.293 43 G HA3 0.404 4.364 3.960 0.000 0.000 0.293 43 G C 0.911 175.817 174.900 0.011 0.000 0.982 43 G CA 0.052 45.157 45.100 0.008 0.000 1.401 43 G HN 0.693 nan 8.290 nan 0.000 0.453 44 G N 2.158 110.967 108.800 0.014 0.000 2.833 44 G HA2 -0.218 3.742 3.960 0.000 0.000 0.186 44 G HA3 -0.218 3.742 3.960 0.000 0.000 0.186 44 G C 1.140 176.048 174.900 0.013 0.000 1.437 44 G CA 0.452 45.560 45.100 0.013 0.000 0.813 44 G HN 0.546 nan 8.290 nan 0.000 0.663 45 L N 1.347 122.579 121.223 0.015 0.000 2.728 45 L HA 0.317 4.657 4.340 0.000 0.000 0.235 45 L C -0.280 176.602 176.870 0.020 0.000 1.197 45 L CA 0.151 55.000 54.840 0.016 0.000 0.992 45 L CB -0.014 42.053 42.059 0.014 0.000 1.263 45 L HN 0.560 nan 8.230 nan 0.000 0.484 46 K N -1.986 118.428 120.400 0.024 0.000 3.050 46 K HA -0.033 4.287 4.320 0.000 0.000 0.385 46 K C -0.692 175.940 176.600 0.053 0.000 1.321 46 K CA -0.214 56.093 56.287 0.033 0.000 1.048 46 K CB -0.811 31.715 32.500 0.042 0.000 1.279 46 K HN -0.054 nan 8.250 nan 0.000 0.441 47 D N 2.760 123.184 120.400 0.039 0.000 2.297 47 D HA 0.217 4.857 4.640 0.000 0.000 0.233 47 D C -1.068 175.294 176.300 0.104 0.000 1.056 47 D CA 0.928 54.964 54.000 0.061 0.000 0.938 47 D CB -0.277 40.522 40.800 -0.003 0.000 1.048 47 D HN 0.454 nan 8.370 nan 0.000 0.442 48 P HA 0.073 nan 4.420 nan 0.000 0.225 48 P C 1.073 178.426 177.300 0.088 0.000 1.156 48 P CA 0.936 63.979 63.100 -0.095 0.000 0.787 48 P CB 0.156 31.719 31.700 -0.228 0.000 0.802 49 R N -0.319 120.218 120.500 0.062 0.000 2.080 49 R HA -0.140 4.200 4.340 0.000 0.000 0.236 49 R C 2.367 178.726 176.300 0.099 0.000 1.137 49 R CA 1.535 57.673 56.100 0.064 0.000 0.943 49 R CB -0.529 29.793 30.300 0.037 0.000 0.846 49 R HN -0.090 nan 8.270 nan 0.000 0.431 50 R N -0.709 119.862 120.500 0.117 0.000 2.152 50 R HA -0.070 4.270 4.340 0.000 0.000 0.232 50 R C 1.705 178.081 176.300 0.127 0.000 1.117 50 R CA 1.232 57.390 56.100 0.097 0.000 0.981 50 R CB -0.486 29.860 30.300 0.076 0.000 0.870 50 R HN 0.154 nan 8.270 nan 0.000 0.451 51 F N 1.682 121.629 119.950 -0.005 0.000 2.046 51 F HA -0.239 4.288 4.527 0.000 0.000 0.297 51 F C 2.356 178.154 175.800 -0.004 0.000 1.123 51 F CA 2.125 60.123 58.000 -0.004 0.000 1.199 51 F CB -0.393 38.604 39.000 -0.005 0.000 0.972 51 F HN 0.138 nan 8.300 nan 0.000 0.474 52 E N -0.112 120.206 120.200 0.196 0.000 2.058 52 E HA -0.191 4.159 4.350 0.000 0.000 0.194 52 E C 2.620 179.253 176.600 0.056 0.000 0.997 52 E CA 1.311 57.772 56.400 0.101 0.000 0.801 52 E CB -1.685 28.058 29.700 0.072 0.000 0.746 52 E HN 0.435 nan 8.360 nan 0.000 0.450 53 G N 1.371 110.201 108.800 0.050 0.000 2.597 53 G HA2 -0.306 3.654 3.960 0.000 0.000 0.222 53 G HA3 -0.306 3.654 3.960 0.000 0.000 0.222 53 G C 1.665 176.567 174.900 0.003 0.000 1.135 53 G CA 1.461 46.576 45.100 0.024 0.000 0.759 53 G HN 0.491 nan 8.290 nan 0.000 0.595 54 G N -0.288 108.503 108.800 -0.014 0.000 2.662 54 G HA2 0.120 4.080 3.960 0.000 0.000 0.212 54 G HA3 0.120 4.080 3.960 0.000 0.000 0.212 54 G C 0.947 175.826 174.900 -0.035 0.000 1.141 54 G CA -0.496 44.580 45.100 -0.041 0.000 0.797 54 G HN 0.411 nan 8.290 nan 0.000 0.531 55 R N 1.007 121.498 120.500 -0.014 0.000 2.351 55 R HA 0.468 4.808 4.340 0.000 0.000 0.318 55 R C -0.454 175.850 176.300 0.006 0.000 1.055 55 R CA 0.383 56.484 56.100 0.002 0.000 0.968 55 R CB 0.526 30.848 30.300 0.037 0.000 0.974 55 R HN 0.144 nan 8.270 nan 0.000 0.439 56 S N 1.040 116.740 115.700 0.000 0.000 2.747 56 S HA -0.096 4.374 4.470 0.000 0.000 0.480 56 S C 0.640 175.238 174.600 -0.004 0.000 0.727 56 S CA -0.158 58.043 58.200 0.001 0.000 1.504 56 S CB -0.156 63.047 63.200 0.006 0.000 1.105 56 S HN 0.721 nan 8.310 nan 0.000 0.344 57 T N 3.700 118.252 114.554 -0.003 0.000 2.393 57 T HA 0.269 4.619 4.350 0.000 0.000 0.231 57 T C 0.561 175.258 174.700 -0.005 0.000 1.377 57 T CA 1.491 63.588 62.100 -0.005 0.000 1.375 57 T CB -0.510 68.356 68.868 -0.004 0.000 0.887 57 T HN 1.486 nan 8.240 nan 0.000 0.386 58 T N -0.012 114.540 114.554 -0.003 0.000 3.136 58 T HA 0.203 4.553 4.350 0.000 0.000 0.373 58 T C -0.870 173.829 174.700 -0.001 0.000 1.730 58 T CA -0.314 61.785 62.100 -0.002 0.000 1.004 58 T CB -0.141 68.725 68.868 -0.003 0.000 1.864 58 T HN 0.423 nan 8.240 nan 0.000 0.509 59 L N -0.814 120.409 121.223 -0.000 0.000 3.135 59 L HA 0.681 5.021 4.340 0.000 0.000 0.279 59 L C 0.216 177.086 176.870 0.000 0.000 1.200 59 L CA -0.173 54.667 54.840 -0.000 0.000 1.016 59 L CB 0.471 42.530 42.059 0.000 0.000 1.391 59 L HN 0.691 nan 8.230 nan 0.000 0.588 60 M N 1.988 121.588 119.600 0.000 0.000 2.205 60 M HA 0.519 4.999 4.480 0.000 0.000 0.344 60 M C -1.285 175.015 176.300 0.000 0.000 1.085 60 M CA -0.040 55.260 55.300 0.001 0.000 1.001 60 M CB 1.495 34.096 32.600 0.002 0.000 1.626 60 M HN 0.316 nan 8.290 nan 0.000 0.442 61 R N 4.797 125.298 120.500 0.000 0.000 2.409 61 R HA 0.488 4.828 4.340 0.000 0.000 0.313 61 R C -1.174 175.126 176.300 0.001 0.000 0.953 61 R CA -0.792 55.308 56.100 -0.000 0.000 0.849 61 R CB 1.419 31.718 30.300 -0.001 0.000 1.171 61 R HN 0.614 nan 8.270 nan 0.000 0.458 62 L N 5.533 126.756 121.223 0.000 0.000 2.701 62 L HA 0.241 4.581 4.340 0.000 0.000 0.237 62 L C -1.316 175.554 176.870 -0.000 0.000 1.204 62 L CA -1.439 53.402 54.840 0.001 0.000 1.109 62 L CB 0.161 42.221 42.059 0.001 0.000 1.409 62 L HN 0.493 nan 8.230 nan 0.000 0.428 63 P HA -0.068 nan 4.420 nan 0.000 0.277 63 P C -0.532 176.768 177.300 -0.001 0.000 1.269 63 P CA -0.463 62.637 63.100 -0.001 0.000 0.840 63 P CB 0.356 32.056 31.700 -0.000 0.000 1.156 64 K N 0.828 121.227 120.400 -0.001 0.000 2.046 64 K HA 0.104 4.424 4.320 0.000 0.000 0.248 64 K C 0.309 176.908 176.600 -0.001 0.000 1.123 64 K CA 0.350 56.636 56.287 -0.002 0.000 1.145 64 K CB -0.758 31.740 32.500 -0.002 0.000 1.028 64 K HN 0.421 nan 8.250 nan 0.000 0.354 65 R N 0.143 120.642 120.500 -0.001 0.000 4.495 65 R HA 0.609 4.949 4.340 0.000 0.000 0.211 65 R C 0.321 176.619 176.300 -0.002 0.000 0.884 65 R CA -0.541 55.558 56.100 -0.001 0.000 0.622 65 R CB -0.208 30.092 30.300 -0.000 0.000 1.902 65 R HN 0.361 nan 8.270 nan 0.000 0.356 66 G N -0.755 108.044 108.800 -0.002 0.000 4.791 66 G HA2 0.409 4.369 3.960 0.000 0.000 0.219 66 G HA3 0.409 4.369 3.960 0.000 0.000 0.219 66 G C -1.026 173.872 174.900 -0.003 0.000 0.699 66 G CA 0.373 45.471 45.100 -0.003 0.000 1.017 66 G HN 0.468 nan 8.290 nan 0.000 0.670 67 M N 0.054 119.654 119.600 -0.000 0.000 2.415 67 M HA 0.731 5.211 4.480 0.000 0.000 0.292 67 M C -2.260 174.044 176.300 0.006 0.000 1.107 67 M CA -0.438 54.863 55.300 0.001 0.000 0.927 67 M CB 1.402 34.002 32.600 0.001 0.000 1.808 67 M HN -0.020 nan 8.290 nan 0.000 0.509 68 Q N 1.599 121.406 119.800 0.011 0.000 2.553 68 Q HA 0.877 5.217 4.340 0.000 0.000 0.293 68 Q C 0.300 176.317 176.000 0.029 0.000 1.038 68 Q CA -0.211 55.603 55.803 0.018 0.000 0.777 68 Q CB 1.912 30.663 28.738 0.021 0.000 1.487 68 Q HN 1.009 nan 8.270 nan 0.000 0.426 69 G N 0.186 109.007 108.800 0.036 0.000 2.597 69 G HA2 0.355 4.315 3.960 0.000 0.000 0.194 69 G HA3 0.355 4.315 3.960 0.000 0.000 0.194 69 G C -0.846 174.108 174.900 0.090 0.000 1.625 69 G CA 0.530 45.660 45.100 0.050 0.000 1.050 69 G HN 0.667 nan 8.290 nan 0.000 0.531 70 Q N -3.506 116.354 119.800 0.100 0.000 2.852 70 Q HA 0.388 4.728 4.340 0.000 0.000 0.250 70 Q C -2.176 173.852 176.000 0.046 0.000 0.988 70 Q CA -0.847 55.062 55.803 0.177 0.000 0.905 70 Q CB 1.202 30.152 28.738 0.353 0.000 1.896 70 Q HN 0.646 nan 8.270 nan 0.000 0.464 71 V N 1.038 120.889 119.914 -0.106 0.000 2.763 71 V HA 0.326 4.446 4.120 0.000 0.000 0.257 71 V C -2.361 173.340 176.094 -0.656 0.000 0.906 71 V CA -1.149 60.991 62.300 -0.266 0.000 0.894 71 V CB 0.909 32.646 31.823 -0.144 0.000 1.052 71 V HN 0.708 nan 8.190 nan 0.000 0.491 72 P HA 0.039 nan 4.420 nan 0.000 0.271 72 P C 0.667 177.503 177.300 -0.772 0.000 1.164 72 P CA 1.150 63.189 63.100 -1.768 0.000 0.758 72 P CB 0.411 31.649 31.700 -0.770 0.000 0.769 73 G N 1.154 109.702 108.800 -0.420 0.000 4.341 73 G HA2 0.201 4.161 3.960 0.000 0.000 0.252 73 G HA3 0.201 4.161 3.960 0.000 0.000 0.252 73 G C -0.958 173.925 174.900 -0.028 0.000 2.181 73 G CA -0.276 44.719 45.100 -0.174 0.000 0.602 73 G HN 0.502 nan 8.290 nan 0.000 0.346 74 E N 2.026 122.220 120.200 -0.010 0.000 2.174 74 E HA 0.420 4.770 4.350 0.000 0.000 0.282 74 E C 0.673 177.283 176.600 0.017 0.000 0.992 74 E CA -0.964 55.456 56.400 0.033 0.000 0.803 74 E CB 0.806 30.544 29.700 0.064 0.000 1.090 74 E HN 0.201 nan 8.360 nan 0.000 0.396 75 I N 3.927 124.509 120.570 0.020 0.000 2.671 75 I HA 0.083 4.253 4.170 0.000 0.000 0.285 75 I C 0.069 176.207 176.117 0.036 0.000 1.148 75 I CA 0.594 61.906 61.300 0.020 0.000 1.386 75 I CB -0.709 37.299 38.000 0.012 0.000 1.406 75 I HN 0.506 nan 8.210 nan 0.000 0.540 76 K N 6.465 126.895 120.400 0.049 0.000 2.450 76 K HA 0.393 4.713 4.320 0.000 0.000 0.257 76 K C -0.392 176.254 176.600 0.075 0.000 0.953 76 K CA -0.707 55.629 56.287 0.082 0.000 0.844 76 K CB 1.552 34.116 32.500 0.106 0.000 1.103 76 K HN 0.495 nan 8.250 nan 0.000 0.429 77 R N 5.539 126.093 120.500 0.089 0.000 2.198 77 R HA 0.209 4.549 4.340 0.000 0.000 0.339 77 R C -1.680 174.671 176.300 0.084 0.000 1.020 77 R CA -2.017 54.127 56.100 0.074 0.000 0.864 77 R CB 0.760 31.099 30.300 0.065 0.000 1.105 77 R HN 0.392 nan 8.270 nan 0.000 0.463 78 P HA -0.220 nan 4.420 nan 0.000 0.222 78 P C 0.692 178.003 177.300 0.018 0.000 1.142 78 P CA 1.027 64.132 63.100 0.009 0.000 0.788 78 P CB 0.261 31.940 31.700 -0.035 0.000 0.767 79 R N -0.307 120.219 120.500 0.043 0.000 2.070 79 R HA -0.204 4.136 4.340 0.000 0.000 0.233 79 R C 2.463 178.823 176.300 0.100 0.000 1.137 79 R CA 1.510 57.641 56.100 0.052 0.000 0.945 79 R CB -1.812 28.521 30.300 0.056 0.000 0.845 79 R HN 0.052 nan 8.270 nan 0.000 0.430 80 Y N 1.272 121.569 120.300 -0.006 0.000 2.181 80 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 80 Y C 2.001 177.890 175.900 -0.018 0.000 1.146 80 Y CA 1.641 59.739 58.100 -0.002 0.000 1.164 80 Y CB -0.506 37.964 38.460 0.017 0.000 0.982 80 Y HN 0.168 nan 8.280 nan 0.000 0.515 81 Q N -0.023 119.785 119.800 0.013 0.000 1.880 81 Q HA -0.257 4.083 4.340 0.000 0.000 0.243 81 Q C 2.472 178.342 176.000 -0.216 0.000 1.047 81 Q CA 2.284 58.011 55.803 -0.127 0.000 0.893 81 Q CB -1.464 27.235 28.738 -0.066 0.000 0.999 81 Q HN 0.584 nan 8.270 nan 0.000 0.419 82 G N -0.330 108.387 108.800 -0.139 0.000 2.494 82 G HA2 -0.024 3.936 3.960 0.000 0.000 0.216 82 G HA3 -0.024 3.936 3.960 0.000 0.000 0.216 82 G C 1.480 176.311 174.900 -0.115 0.000 1.140 82 G CA 1.007 46.025 45.100 -0.136 0.000 0.801 82 G HN 0.366 nan 8.290 nan 0.000 0.536 83 V N -0.959 118.907 119.914 -0.079 0.000 2.626 83 V HA 0.049 4.169 4.120 0.000 0.000 0.252 83 V C 1.468 177.520 176.094 -0.071 0.000 1.067 83 V CA 2.201 64.473 62.300 -0.046 0.000 1.081 83 V CB -0.467 31.362 31.823 0.010 0.000 0.686 83 V HN 0.411 nan 8.190 nan 0.000 0.468 84 N N -0.223 118.376 118.700 -0.168 0.000 2.168 84 N HA 0.385 5.125 4.740 0.000 0.000 0.216 84 N C -0.249 175.043 175.510 -0.364 0.000 1.259 84 N CA 0.476 53.385 53.050 -0.234 0.000 0.902 84 N CB 1.072 39.468 38.487 -0.152 0.000 1.079 84 N HN 0.471 nan 8.380 nan 0.000 0.507 85 L N -1.186 119.791 121.223 -0.411 0.000 3.859 85 L HA 0.381 4.721 4.340 0.000 0.000 0.385 85 L C -0.823 175.838 176.870 -0.348 0.000 1.296 85 L CA -0.291 54.334 54.840 -0.358 0.000 1.178 85 L CB -0.594 41.211 42.059 -0.423 0.000 1.409 85 L HN -0.166 nan 8.230 nan 0.000 0.600 86 K N 1.052 121.262 120.400 -0.317 0.000 2.349 86 K HA 0.785 5.105 4.320 0.000 0.000 0.243 86 K C -0.794 175.660 176.600 -0.242 0.000 1.058 86 K CA -0.452 55.621 56.287 -0.356 0.000 0.871 86 K CB 1.818 34.064 32.500 -0.423 0.000 1.337 86 K HN 0.126 nan 8.250 nan 0.000 0.469 87 D N -0.350 119.904 120.400 -0.244 0.000 2.400 87 D HA 0.164 4.804 4.640 0.000 0.000 0.272 87 D C -0.031 176.202 176.300 -0.113 0.000 1.220 87 D CA -0.644 53.268 54.000 -0.147 0.000 0.897 87 D CB 0.224 40.956 40.800 -0.113 0.000 1.134 87 D HN 0.281 nan 8.370 nan 0.000 0.507 88 L N 1.217 122.382 121.223 -0.098 0.000 8.024 88 L HA -0.129 4.211 4.340 0.000 0.000 0.568 88 L C 0.924 177.771 176.870 -0.038 0.000 1.740 88 L CA 1.632 56.431 54.840 -0.067 0.000 0.436 88 L CB -0.668 41.358 42.059 -0.054 0.000 1.447 88 L HN 0.781 nan 8.230 nan 0.000 0.265 89 A N -1.112 121.692 122.820 -0.026 0.000 1.586 89 A HA 0.265 4.585 4.320 0.000 0.000 0.194 89 A C 0.786 178.394 177.584 0.039 0.000 1.991 89 A CA 0.039 52.080 52.037 0.007 0.000 1.590 89 A CB 0.204 19.207 19.000 0.004 0.000 1.564 89 A HN 0.278 nan 8.150 nan 0.000 0.295 90 R N -1.097 119.433 120.500 0.050 0.000 2.532 90 R HA 0.641 4.981 4.340 0.000 0.000 0.297 90 R C -0.676 175.754 176.300 0.217 0.000 0.984 90 R CA -0.423 55.739 56.100 0.104 0.000 0.884 90 R CB 1.189 31.534 30.300 0.074 0.000 1.182 90 R HN 0.343 nan 8.270 nan 0.000 0.442 91 F N 1.665 121.621 119.950 0.010 0.000 1.731 91 F HA 0.233 4.760 4.527 -0.000 0.000 0.250 91 F C -0.872 174.940 175.800 0.019 0.000 1.219 91 F CA 0.687 58.693 58.000 0.011 0.000 1.314 91 F CB 0.303 39.308 39.000 0.008 0.000 1.890 91 F HN 0.570 nan 8.300 nan 0.000 0.277 92 E N 0.119 120.300 120.200 -0.032 0.000 7.817 92 E HA -0.142 4.208 4.350 0.000 0.000 0.465 92 E C 0.984 177.360 176.600 -0.372 0.000 0.577 92 E CA 0.888 57.191 56.400 -0.163 0.000 1.011 92 E CB -1.563 28.070 29.700 -0.112 0.000 0.978 92 E HN 0.623 nan 8.360 nan 0.000 0.274 93 G N 1.972 110.660 108.800 -0.186 0.000 2.507 93 G HA2 -0.407 3.553 3.960 0.000 0.000 0.221 93 G HA3 -0.407 3.553 3.960 0.000 0.000 0.221 93 G C 1.181 175.940 174.900 -0.236 0.000 1.119 93 G CA 1.354 46.350 45.100 -0.172 0.000 0.751 93 G HN 0.602 nan 8.290 nan 0.000 0.574 94 E N 0.691 120.782 120.200 -0.181 0.000 2.055 94 E HA -0.182 4.168 4.350 0.000 0.000 0.209 94 E C 2.601 179.084 176.600 -0.196 0.000 1.036 94 E CA 1.779 58.095 56.400 -0.141 0.000 0.849 94 E CB -0.742 28.898 29.700 -0.100 0.000 0.767 94 E HN 0.278 nan 8.360 nan 0.000 0.461 95 V N 1.011 120.732 119.914 -0.323 0.000 3.217 95 V HA -0.109 4.011 4.120 0.000 0.000 0.264 95 V C 2.006 177.838 176.094 -0.436 0.000 1.135 95 V CA 1.588 63.717 62.300 -0.285 0.000 1.142 95 V CB -0.994 30.787 31.823 -0.070 0.000 0.754 95 V HN 0.431 nan 8.190 nan 0.000 0.484 96 T N -0.980 113.137 114.554 -0.729 0.000 3.667 96 T HA 0.089 4.439 4.350 0.000 0.000 0.240 96 T C -0.688 173.991 174.700 -0.035 0.000 0.919 96 T CA -0.876 60.996 62.100 -0.381 0.000 0.928 96 T CB -0.299 68.338 68.868 -0.384 0.000 1.151 96 T HN 0.364 nan 8.240 nan 0.000 0.644 97 P HA -0.247 nan 4.420 nan 0.000 0.201 97 P C 1.318 178.665 177.300 0.078 0.000 1.046 97 P CA 1.413 64.536 63.100 0.037 0.000 0.942 97 P CB -0.016 31.707 31.700 0.038 0.000 0.733 98 E N 0.160 120.420 120.200 0.101 0.000 2.103 98 E HA -0.228 4.122 4.350 0.000 0.000 0.229 98 E C 0.755 177.451 176.600 0.159 0.000 1.061 98 E CA 0.693 57.166 56.400 0.121 0.000 0.916 98 E CB -0.861 28.926 29.700 0.146 0.000 0.806 98 E HN 0.031 nan 8.360 nan 0.000 0.489 99 L N 1.893 123.260 121.223 0.240 0.000 4.236 99 L HA -0.178 4.162 4.340 0.000 0.000 0.510 99 L C -0.076 176.921 176.870 0.211 0.000 0.886 99 L CA 0.076 55.110 54.840 0.324 0.000 0.630 99 L CB -0.183 42.067 42.059 0.319 0.000 0.951 99 L HN 0.344 nan 8.230 nan 0.000 0.983 100 L N 5.818 127.147 121.223 0.177 0.000 2.983 100 L HA 0.023 4.363 4.340 0.000 0.000 0.244 100 L C 0.720 177.610 176.870 0.034 0.000 1.465 100 L CA -0.163 54.690 54.840 0.021 0.000 1.147 100 L CB -1.026 40.938 42.059 -0.157 0.000 1.442 100 L HN 0.586 nan 8.230 nan 0.000 0.452 101 V N -0.250 119.707 119.914 0.073 0.000 4.475 101 V HA 0.308 4.428 4.120 0.000 0.000 0.718 101 V C 0.383 176.514 176.094 0.062 0.000 2.112 101 V CA -0.178 62.164 62.300 0.070 0.000 3.229 101 V CB -0.334 31.553 31.823 0.106 0.000 1.020 101 V HN 0.857 nan 8.190 nan 0.000 0.655 102 R N -0.511 120.018 120.500 0.048 0.000 2.203 102 R HA 0.296 4.636 4.340 0.000 0.000 0.048 102 R C 0.641 176.958 176.300 0.029 0.000 0.590 102 R CA 0.382 56.505 56.100 0.038 0.000 1.582 102 R CB -0.717 29.602 30.300 0.032 0.000 0.920 102 R HN 0.958 nan 8.270 nan 0.000 0.539 103 A N 1.180 124.019 122.820 0.032 0.000 2.610 103 A HA 0.697 5.017 4.320 0.000 0.000 0.286 103 A C 0.607 178.200 177.584 0.015 0.000 1.306 103 A CA 0.246 52.298 52.037 0.025 0.000 0.942 103 A CB 0.400 19.423 19.000 0.037 0.000 1.112 103 A HN 0.468 nan 8.150 nan 0.000 0.527 104 G N -0.944 107.863 108.800 0.011 0.000 3.247 104 G HA2 0.572 4.532 3.960 0.000 0.000 0.163 104 G HA3 0.572 4.532 3.960 0.000 0.000 0.163 104 G C -1.052 173.850 174.900 0.003 0.000 1.206 104 G CA -0.515 44.588 45.100 0.004 0.000 0.918 104 G HN 0.465 nan 8.290 nan 0.000 0.625 105 L N -0.286 120.938 121.223 0.002 0.000 2.727 105 L HA 0.515 4.855 4.340 0.000 0.000 0.255 105 L C -0.587 176.283 176.870 -0.001 0.000 0.983 105 L CA -0.007 54.833 54.840 -0.001 0.000 0.945 105 L CB 1.181 43.238 42.059 -0.004 0.000 1.242 105 L HN 0.514 nan 8.230 nan 0.000 0.449 106 L N 3.388 124.611 121.223 -0.000 0.000 5.779 106 L HA 0.082 4.422 4.340 0.000 0.000 0.585 106 L C -0.107 176.764 176.870 0.002 0.000 0.604 106 L CA 0.207 55.048 54.840 0.002 0.000 2.463 106 L CB 0.127 42.194 42.059 0.014 0.000 1.850 106 L HN 0.575 nan 8.230 nan 0.000 0.564 107 K N -0.328 120.071 120.400 -0.002 0.000 3.409 107 K HA 0.031 4.351 4.320 0.000 0.000 0.132 107 K C 0.999 177.609 176.600 0.016 0.000 1.237 107 K CA 0.112 56.389 56.287 -0.016 0.000 0.781 107 K CB -0.457 32.110 32.500 0.112 0.000 0.918 107 K HN -0.067 nan 8.250 nan 0.000 0.375 108 K N 1.316 121.716 120.400 0.001 0.000 2.090 108 K HA -0.188 4.132 4.320 0.000 0.000 0.218 108 K C 0.414 177.036 176.600 0.036 0.000 1.055 108 K CA 2.409 58.706 56.287 0.016 0.000 0.941 108 K CB -0.590 31.910 32.500 -0.000 0.000 0.722 108 K HN 0.430 nan 8.250 nan 0.000 0.458 109 G N -0.688 108.124 108.800 0.019 0.000 2.370 109 G HA2 0.522 4.482 3.960 0.000 0.000 0.317 109 G HA3 0.522 4.482 3.960 0.000 0.000 0.317 109 G C -0.705 174.280 174.900 0.142 0.000 1.162 109 G CA -0.508 44.627 45.100 0.058 0.000 0.922 109 G HN 0.522 nan 8.290 nan 0.000 0.454 110 Y N 1.725 122.041 120.300 0.027 0.000 2.284 110 Y HA 0.126 4.676 4.550 -0.000 0.000 0.080 110 Y C 0.129 176.044 175.900 0.024 0.000 1.009 110 Y CA -0.561 57.550 58.100 0.019 0.000 1.766 110 Y CB 0.637 39.093 38.460 -0.006 0.000 1.084 110 Y HN 0.641 nan 8.280 nan 0.000 0.181 111 R N 1.790 122.316 120.500 0.044 0.000 2.584 111 R HA 0.481 4.821 4.340 0.000 0.000 0.276 111 R C -2.195 174.005 176.300 -0.167 0.000 1.046 111 R CA -0.631 55.297 56.100 -0.287 0.000 0.906 111 R CB 1.307 31.263 30.300 -0.574 0.000 1.215 111 R HN 0.242 nan 8.270 nan 0.000 0.449 112 L N 3.917 125.113 121.223 -0.045 0.000 2.387 112 L HA 0.321 4.661 4.340 0.000 0.000 0.267 112 L C 0.281 177.214 176.870 0.106 0.000 1.197 112 L CA -0.661 54.299 54.840 0.201 0.000 1.070 112 L CB 0.147 42.483 42.059 0.461 0.000 1.349 112 L HN 0.462 nan 8.230 nan 0.000 0.422 113 K N 3.008 123.420 120.400 0.020 0.000 2.383 113 K HA 0.133 4.453 4.320 0.000 0.000 0.286 113 K C -0.181 176.456 176.600 0.061 0.000 1.051 113 K CA -0.423 55.882 56.287 0.031 0.000 0.974 113 K CB 0.732 33.230 32.500 -0.003 0.000 0.968 113 K HN 0.289 nan 8.250 nan 0.000 0.475 114 I N 6.540 127.154 120.570 0.074 0.000 2.352 114 I HA -0.043 4.127 4.170 0.000 0.000 0.303 114 I C 0.400 176.511 176.117 -0.009 0.000 1.194 114 I CA -0.154 61.137 61.300 -0.015 0.000 1.518 114 I CB -0.333 37.572 38.000 -0.157 0.000 1.489 114 I HN 0.342 nan 8.210 nan 0.000 0.702 115 L N 5.399 126.624 121.223 0.003 0.000 3.461 115 L HA 0.101 4.441 4.340 0.000 0.000 0.246 115 L C 1.555 178.420 176.870 -0.009 0.000 1.454 115 L CA -0.023 54.820 54.840 0.006 0.000 1.091 115 L CB -1.475 40.594 42.059 0.017 0.000 1.512 115 L HN 0.598 nan 8.230 nan 0.000 0.444 116 G N 0.873 109.657 108.800 -0.026 0.000 2.298 116 G HA2 0.152 4.112 3.960 0.000 0.000 0.284 116 G HA3 0.152 4.112 3.960 0.000 0.000 0.284 116 G C 0.761 175.654 174.900 -0.012 0.000 1.013 116 G CA -0.169 44.910 45.100 -0.035 0.000 1.365 116 G HN 0.514 nan 8.290 nan 0.000 0.415 117 E N 2.611 122.806 120.200 -0.009 0.000 3.371 117 E HA 0.501 4.851 4.350 0.000 0.000 0.263 117 E C 1.188 177.787 176.600 -0.002 0.000 0.652 117 E CA -0.071 56.328 56.400 -0.001 0.000 1.779 117 E CB -0.578 29.125 29.700 0.005 0.000 1.956 117 E HN 0.364 nan 8.360 nan 0.000 0.401 118 G N -0.051 108.749 108.800 0.001 0.000 2.794 118 G HA2 0.150 4.110 3.960 0.000 0.000 0.249 118 G HA3 0.150 4.110 3.960 0.000 0.000 0.249 118 G C 0.006 174.904 174.900 -0.003 0.000 1.236 118 G CA 0.642 45.742 45.100 0.000 0.000 0.880 118 G HN 0.470 nan 8.290 nan 0.000 0.586 119 E N -2.025 118.173 120.200 -0.004 0.000 7.835 119 E HA -0.178 4.172 4.350 0.000 0.000 0.160 119 E C 0.892 177.487 176.600 -0.010 0.000 1.465 119 E CA 0.959 57.355 56.400 -0.007 0.000 2.539 119 E CB -1.195 28.499 29.700 -0.009 0.000 1.573 119 E HN 1.485 nan 8.360 nan 0.000 0.447 120 A N 0.790 123.602 122.820 -0.013 0.000 2.609 120 A HA -0.035 4.285 4.320 0.000 0.000 0.232 120 A C 0.723 178.296 177.584 -0.019 0.000 1.041 120 A CA 1.564 53.592 52.037 -0.015 0.000 0.753 120 A CB -0.029 18.960 19.000 -0.018 0.000 0.966 120 A HN 0.350 nan 8.150 nan 0.000 0.510 121 K N 3.266 123.655 120.400 -0.017 0.000 2.814 121 K HA 0.190 4.510 4.320 0.000 0.000 0.213 121 K C -2.312 174.267 176.600 -0.036 0.000 1.113 121 K CA -1.439 54.834 56.287 -0.023 0.000 1.145 121 K CB 0.018 32.511 32.500 -0.012 0.000 0.948 121 K HN 0.495 nan 8.250 nan 0.000 0.464 122 P HA -0.204 nan 4.420 nan 0.000 0.271 122 P C 0.093 177.343 177.300 -0.083 0.000 1.688 122 P CA 0.446 63.516 63.100 -0.051 0.000 1.426 122 P CB 0.340 32.006 31.700 -0.057 0.000 0.589 123 L N -2.188 118.962 121.223 -0.122 0.000 3.228 123 L HA -0.017 4.323 4.340 0.000 0.000 0.601 123 L C 0.104 176.948 176.870 -0.042 0.000 1.170 123 L CA 0.346 55.041 54.840 -0.242 0.000 1.287 123 L CB -1.372 40.559 42.059 -0.213 0.000 2.072 123 L HN 0.592 nan 8.230 nan 0.000 0.858 124 K N -0.065 120.311 120.400 -0.040 0.000 3.239 124 K HA 0.585 4.905 4.320 0.000 0.000 0.204 124 K C -0.219 176.414 176.600 0.054 0.000 1.126 124 K CA -0.254 56.057 56.287 0.040 0.000 0.948 124 K CB 1.292 33.801 32.500 0.015 0.000 0.818 124 K HN 0.057 nan 8.250 nan 0.000 0.480 125 V N 0.202 120.175 119.914 0.098 0.000 3.808 125 V HA -0.019 4.101 4.120 0.000 0.000 0.561 125 V C -0.015 176.186 176.094 0.178 0.000 1.783 125 V CA -0.568 61.802 62.300 0.117 0.000 2.262 125 V CB 0.594 32.477 31.823 0.099 0.000 1.153 125 V HN 0.411 nan 8.190 nan 0.000 0.614 126 V N 1.047 121.103 119.914 0.236 0.000 3.863 126 V HA -0.018 4.102 4.120 0.000 0.000 0.547 126 V C 0.594 176.806 176.094 0.195 0.000 0.704 126 V CA 2.083 64.499 62.300 0.193 0.000 2.114 126 V CB 0.041 31.900 31.823 0.061 0.000 2.496 126 V HN 1.945 nan 8.190 nan 0.000 0.523 127 A N 3.255 126.125 122.820 0.084 0.000 3.435 127 A HA 0.542 4.862 4.320 0.000 0.000 0.109 127 A C 0.549 177.796 177.584 -0.562 0.000 1.331 127 A CA 1.288 53.258 52.037 -0.111 0.000 1.444 127 A CB -0.444 18.802 19.000 0.410 0.000 1.232 127 A HN 2.741 nan 8.150 nan 0.000 0.553 128 H N -2.711 116.422 119.070 0.105 0.000 1.795 128 H HA 0.154 4.710 4.556 0.000 0.000 0.115 128 H C 0.739 176.031 175.328 -0.060 0.000 1.128 128 H CA 0.381 56.318 56.048 -0.184 0.000 0.411 128 H CB -1.602 28.114 29.762 -0.077 0.000 0.313 128 H HN 1.652 nan 8.280 nan 0.000 0.206 129 A N 2.511 125.627 122.820 0.493 0.000 3.030 129 A HA 0.438 4.758 4.320 0.000 0.000 0.273 129 A C -0.539 177.411 177.584 0.611 0.000 1.841 129 A CA -0.123 52.102 52.037 0.315 0.000 1.479 129 A CB -1.823 17.214 19.000 0.062 0.000 1.048 129 A HN 0.337 nan 8.150 nan 0.000 0.612 130 F N 2.085 122.061 119.950 0.043 0.000 2.361 130 F HA 0.230 4.757 4.527 -0.000 0.000 0.364 130 F C 1.139 176.950 175.800 0.017 0.000 1.117 130 F CA -0.906 57.115 58.000 0.035 0.000 1.071 130 F CB 1.260 40.284 39.000 0.040 0.000 1.188 130 F HN 0.521 nan 8.300 nan 0.000 0.464 131 S N 1.492 117.297 115.700 0.174 0.000 2.589 131 S HA -0.091 4.379 4.470 0.000 0.000 0.256 131 S C 1.214 175.876 174.600 0.103 0.000 1.383 131 S CA -0.627 57.632 58.200 0.098 0.000 0.983 131 S CB 0.872 64.104 63.200 0.053 0.000 0.908 131 S HN 0.680 nan 8.310 nan 0.000 0.572 132 K N 1.096 121.535 120.400 0.066 0.000 2.057 132 K HA -0.073 4.247 4.320 0.000 0.000 0.206 132 K C 2.476 179.109 176.600 0.055 0.000 1.050 132 K CA 1.724 58.045 56.287 0.058 0.000 0.935 132 K CB -1.058 31.464 32.500 0.037 0.000 0.715 132 K HN 0.651 nan 8.250 nan 0.000 0.439 133 S N -0.141 115.583 115.700 0.040 0.000 2.387 133 S HA -0.204 4.266 4.470 0.000 0.000 0.230 133 S C 1.858 176.476 174.600 0.029 0.000 1.035 133 S CA 1.503 59.719 58.200 0.027 0.000 1.014 133 S CB -0.580 62.631 63.200 0.018 0.000 0.836 133 S HN 0.403 nan 8.310 nan 0.000 0.466 134 A N 2.256 125.102 122.820 0.043 0.000 1.844 134 A HA -0.004 4.316 4.320 0.000 0.000 0.214 134 A C 2.098 179.727 177.584 0.074 0.000 1.217 134 A CA 1.889 53.945 52.037 0.032 0.000 0.644 134 A CB -1.417 17.631 19.000 0.080 0.000 0.850 134 A HN 0.522 nan 8.150 nan 0.000 0.456 135 L N 0.136 121.462 121.223 0.172 0.000 2.082 135 L HA -0.318 4.022 4.340 0.000 0.000 0.223 135 L C 2.330 179.256 176.870 0.093 0.000 1.086 135 L CA 2.400 57.346 54.840 0.175 0.000 0.793 135 L CB -1.752 40.391 42.059 0.140 0.000 0.896 135 L HN 0.576 nan 8.230 nan 0.000 0.441 136 E N -0.294 119.943 120.200 0.063 0.000 2.013 136 E HA -0.229 4.121 4.350 0.000 0.000 0.202 136 E C 1.834 178.451 176.600 0.028 0.000 1.018 136 E CA 1.519 57.942 56.400 0.039 0.000 0.834 136 E CB -0.155 29.562 29.700 0.029 0.000 0.770 136 E HN 0.383 nan 8.360 nan 0.000 0.459 137 K N 1.033 121.444 120.400 0.017 0.000 2.525 137 K HA 0.007 4.327 4.320 0.000 0.000 0.192 137 K C 1.968 178.569 176.600 0.002 0.000 1.029 137 K CA 0.088 56.378 56.287 0.005 0.000 1.029 137 K CB -0.298 32.199 32.500 -0.005 0.000 0.814 137 K HN 0.259 nan 8.250 nan 0.000 0.503 138 L N 1.398 122.631 121.223 0.016 0.000 1.963 138 L HA -0.329 4.011 4.340 0.000 0.000 0.220 138 L C 1.936 178.824 176.870 0.030 0.000 1.076 138 L CA 1.934 56.792 54.840 0.029 0.000 0.772 138 L CB -0.189 41.937 42.059 0.112 0.000 0.892 138 L HN 0.104 nan 8.230 nan 0.000 0.435 139 K N 0.075 120.499 120.400 0.040 0.000 2.032 139 K HA -0.181 4.139 4.320 0.000 0.000 0.209 139 K C 2.172 178.782 176.600 0.016 0.000 1.048 139 K CA 1.552 57.857 56.287 0.030 0.000 0.927 139 K CB -0.517 32.002 32.500 0.031 0.000 0.712 139 K HN 0.561 nan 8.250 nan 0.000 0.441 140 A N 1.626 124.453 122.820 0.012 0.000 1.869 140 A HA -0.253 4.067 4.320 0.000 0.000 0.218 140 A C 2.402 179.985 177.584 -0.001 0.000 1.203 140 A CA 2.482 54.521 52.037 0.004 0.000 0.638 140 A CB -1.029 17.972 19.000 0.002 0.000 0.831 140 A HN 0.395 nan 8.150 nan 0.000 0.450 141 A N -1.890 120.926 122.820 -0.007 0.000 2.072 141 A HA 0.449 4.769 4.320 0.000 0.000 0.216 141 A C 1.533 179.111 177.584 -0.010 0.000 1.156 141 A CA 1.325 53.354 52.037 -0.013 0.000 0.701 141 A CB -1.030 17.956 19.000 -0.023 0.000 0.816 141 A HN 2.336 nan 8.150 nan 0.000 0.458 142 G N -2.309 106.490 108.800 -0.003 0.000 2.999 142 G HA2 0.483 4.443 3.960 0.000 0.000 0.686 142 G HA3 0.483 4.443 3.960 0.000 0.000 0.686 142 G C 0.286 175.189 174.900 0.005 0.000 1.057 142 G CA -0.147 44.955 45.100 0.004 0.000 0.784 142 G HN 2.243 nan 8.290 nan 0.000 0.575 143 G N 0.938 109.749 108.800 0.018 0.000 2.356 143 G HA2 0.622 4.582 3.960 0.000 0.000 0.288 143 G HA3 0.622 4.582 3.960 0.000 0.000 0.288 143 G C -1.039 173.888 174.900 0.045 0.000 1.302 143 G CA 0.003 45.117 45.100 0.024 0.000 0.887 143 G HN 1.175 nan 8.290 nan 0.000 0.521 144 E N 1.064 121.298 120.200 0.055 0.000 2.176 144 E HA 0.564 4.914 4.350 0.000 0.000 0.267 144 E C -2.678 173.992 176.600 0.116 0.000 0.893 144 E CA -1.677 54.767 56.400 0.073 0.000 0.761 144 E CB 3.299 33.029 29.700 0.050 0.000 1.133 144 E HN 0.360 nan 8.360 nan 0.000 0.409 145 P HA 0.441 nan 4.420 nan 0.000 0.292 145 P C -0.941 176.406 177.300 0.079 0.000 1.308 145 P CA -0.713 62.536 63.100 0.248 0.000 0.933 145 P CB 1.974 33.989 31.700 0.525 0.000 1.217 146 V N 0.561 120.487 119.914 0.019 0.000 3.204 146 V HA 0.554 4.674 4.120 0.000 0.000 0.298 146 V C -1.189 174.833 176.094 -0.120 0.000 1.328 146 V CA -0.728 61.539 62.300 -0.055 0.000 1.035 146 V CB 2.509 34.319 31.823 -0.022 0.000 1.095 146 V HN 0.412 nan 8.190 nan 0.000 0.442 147 L N 2.628 123.783 121.223 -0.114 0.000 2.588 147 L HA 0.606 4.946 4.340 0.000 0.000 0.263 147 L C -1.267 175.560 176.870 -0.073 0.000 0.935 147 L CA 0.064 54.834 54.840 -0.116 0.000 0.891 147 L CB 1.840 43.822 42.059 -0.129 0.000 1.318 147 L HN 0.775 nan 8.230 nan 0.000 0.409 148 L N 2.094 123.282 121.223 -0.058 0.000 2.323 148 L HA 0.644 4.984 4.340 0.000 0.000 0.265 148 L C -0.191 176.663 176.870 -0.026 0.000 1.012 148 L CA -0.338 54.480 54.840 -0.037 0.000 0.820 148 L CB 2.507 44.548 42.059 -0.031 0.000 1.334 148 L HN 0.604 nan 8.230 nan 0.000 0.427 149 E N 0.510 120.700 120.200 -0.018 0.000 2.538 149 E HA 0.590 4.940 4.350 0.000 0.000 0.232 149 E C -0.766 175.831 176.600 -0.005 0.000 0.830 149 E CA -0.519 55.876 56.400 -0.008 0.000 0.916 149 E CB 1.880 31.575 29.700 -0.008 0.000 1.567 149 E HN 0.711 nan 8.360 nan 0.000 0.389 150 A N 0.000 122.819 122.820 -0.001 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.037 52.037 0.000 0.000 0.836 150 A CB 0.000 19.002 19.000 0.003 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486