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 2fck_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPDFQIVTQR LQLRLITADE AEELVQCIRQ SQTLHQWVDW XXXXFSQQEA DATA SEQUENCE EQFIQATRLN WVKAEAYGFG VFERQTQTLV GXVAINEFYH TFNXASLGYW DATA SEQUENCE IGDRYQRQGY GKEALTALIL FCFERLELTR LEIVCDPENV PSQALALRCG DATA SEQUENCE ANREQLAPNR FLYAGEPKAG IVFSLIP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 175.016 174.700 0.527 0.000 1.109 2 T CA 0.000 62.301 62.100 0.335 0.000 1.349 2 T CB 0.000 68.996 68.868 0.214 0.000 0.612 3 P HA 0.065 nan 4.420 nan 0.000 0.226 3 P C 0.561 177.849 177.300 -0.020 0.000 1.146 3 P CA 0.820 63.905 63.100 -0.025 0.000 0.773 3 P CB -0.036 31.586 31.700 -0.130 0.000 0.772 4 D N -1.968 118.516 120.400 0.140 0.000 2.339 4 D HA 0.031 4.672 4.640 0.000 0.000 0.217 4 D C 0.309 176.730 176.300 0.202 0.000 1.050 4 D CA -0.114 53.946 54.000 0.100 0.000 0.856 4 D CB -0.280 40.566 40.800 0.077 0.000 0.922 4 D HN 0.200 nan 8.370 nan 0.000 0.518 5 F N 2.444 122.542 119.950 0.245 0.000 2.543 5 F HA 0.064 4.591 4.527 0.000 0.000 0.375 5 F C 0.234 176.222 175.800 0.314 0.000 1.075 5 F CA 0.141 58.302 58.000 0.268 0.000 1.225 5 F CB 0.378 39.560 39.000 0.303 0.000 1.099 5 F HN -0.230 nan 8.300 nan 0.000 0.561 6 Q N 6.646 126.048 119.800 -0.662 0.000 2.394 6 Q HA 0.540 4.881 4.340 0.000 0.000 0.273 6 Q C -1.224 174.242 176.000 -0.889 0.000 1.089 6 Q CA -1.079 54.417 55.803 -0.511 0.000 0.812 6 Q CB 3.040 31.639 28.738 -0.233 0.000 1.353 6 Q HN 0.631 nan 8.270 nan 0.000 0.438 7 I N 1.740 121.962 120.570 -0.580 0.000 2.339 7 I HA 0.377 4.547 4.170 0.000 0.000 0.290 7 I C -0.773 175.172 176.117 -0.288 0.000 0.994 7 I CA -0.926 60.082 61.300 -0.486 0.000 1.191 7 I CB 1.618 39.288 38.000 -0.550 0.000 1.343 7 I HN 0.233 nan 8.210 nan 0.000 0.458 8 V N 5.072 124.859 119.914 -0.212 0.000 2.495 8 V HA 0.536 4.656 4.120 0.000 0.000 0.298 8 V C 0.336 176.359 176.094 -0.118 0.000 1.031 8 V CA -0.467 61.744 62.300 -0.148 0.000 0.871 8 V CB 1.772 33.523 31.823 -0.120 0.000 0.988 8 V HN 0.890 nan 8.190 nan 0.000 0.432 9 T N 0.437 114.924 114.554 -0.112 0.000 2.819 9 T HA 0.296 4.646 4.350 0.000 0.000 0.271 9 T C 0.933 175.590 174.700 -0.072 0.000 0.986 9 T CA -0.153 61.893 62.100 -0.089 0.000 0.989 9 T CB 1.456 70.263 68.868 -0.101 0.000 1.396 9 T HN 0.511 nan 8.240 nan 0.000 0.597 10 Q N -0.066 119.703 119.800 -0.052 0.000 2.061 10 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 10 Q C 1.995 177.969 176.000 -0.044 0.000 0.984 10 Q CA 1.505 57.287 55.803 -0.035 0.000 0.846 10 Q CB -0.013 28.717 28.738 -0.013 0.000 0.902 10 Q HN 0.625 nan 8.270 nan 0.000 0.421 11 R N -1.134 119.325 120.500 -0.069 0.000 2.373 11 R HA 0.340 4.681 4.340 0.000 0.000 0.221 11 R C -0.044 176.132 176.300 -0.207 0.000 0.893 11 R CA -0.104 55.936 56.100 -0.101 0.000 1.049 11 R CB 0.888 31.159 30.300 -0.049 0.000 1.119 11 R HN 0.133 nan 8.270 nan 0.000 0.535 12 L N 0.320 121.422 121.223 -0.202 0.000 2.371 12 L HA 0.451 4.791 4.340 0.000 0.000 0.262 12 L C -0.792 175.996 176.870 -0.137 0.000 1.006 12 L CA -0.922 53.781 54.840 -0.228 0.000 0.818 12 L CB 2.290 44.169 42.059 -0.301 0.000 1.354 12 L HN -0.102 nan 8.230 nan 0.000 0.415 13 Q N 2.187 121.941 119.800 -0.076 0.000 2.309 13 Q HA 0.508 4.848 4.340 0.000 0.000 0.270 13 Q C -1.944 174.089 176.000 0.056 0.000 1.023 13 Q CA -0.797 54.987 55.803 -0.032 0.000 0.758 13 Q CB 1.986 30.711 28.738 -0.021 0.000 1.247 13 Q HN 0.460 nan 8.270 nan 0.000 0.455 14 L N 5.303 126.521 121.223 -0.008 0.000 2.272 14 L HA 0.606 4.946 4.340 0.000 0.000 0.289 14 L C -0.315 176.748 176.870 0.322 0.000 1.032 14 L CA 0.131 55.023 54.840 0.086 0.000 0.810 14 L CB 1.254 43.166 42.059 -0.244 0.000 1.205 14 L HN 0.701 nan 8.230 nan 0.000 0.422 15 R N 2.422 123.212 120.500 0.483 0.000 2.741 15 R HA 0.555 4.895 4.340 0.000 0.000 0.274 15 R C -1.446 174.938 176.300 0.140 0.000 1.029 15 R CA -1.121 55.175 56.100 0.327 0.000 0.880 15 R CB 0.826 31.171 30.300 0.074 0.000 1.264 15 R HN 0.242 nan 8.270 nan 0.000 0.465 16 L N 1.950 122.973 121.223 -0.333 0.000 2.499 16 L HA 0.173 4.513 4.340 0.000 0.000 0.273 16 L C 0.205 177.012 176.870 -0.105 0.000 1.195 16 L CA -0.006 54.561 54.840 -0.456 0.000 0.882 16 L CB 0.285 41.860 42.059 -0.806 0.000 1.133 16 L HN 0.426 nan 8.230 nan 0.000 0.483 17 I N 2.796 123.384 120.570 0.031 0.000 2.556 17 I HA 0.031 4.201 4.170 0.000 0.000 0.284 17 I C 0.939 177.054 176.117 -0.004 0.000 1.114 17 I CA -0.034 61.356 61.300 0.151 0.000 1.418 17 I CB 0.903 39.029 38.000 0.211 0.000 1.394 17 I HN 0.637 nan 8.210 nan 0.000 0.552 18 T N 2.384 116.936 114.554 -0.004 0.000 2.902 18 T HA 0.471 4.821 4.350 0.000 0.000 0.280 18 T C 1.134 175.826 174.700 -0.014 0.000 0.992 18 T CA -0.299 61.770 62.100 -0.053 0.000 1.015 18 T CB 1.804 70.626 68.868 -0.077 0.000 1.044 18 T HN 0.635 nan 8.240 nan 0.000 0.520 19 A N 0.880 123.680 122.820 -0.033 0.000 1.948 19 A HA -0.100 4.220 4.320 0.000 0.000 0.220 19 A C 1.850 179.436 177.584 0.003 0.000 1.177 19 A CA 1.721 53.749 52.037 -0.016 0.000 0.636 19 A CB -1.052 17.931 19.000 -0.029 0.000 0.815 19 A HN 0.891 nan 8.150 nan 0.000 0.449 20 D N -0.207 120.190 120.400 -0.004 0.000 2.392 20 D HA -0.028 4.612 4.640 0.000 0.000 0.228 20 D C 0.791 177.110 176.300 0.032 0.000 1.003 20 D CA 0.670 54.674 54.000 0.006 0.000 0.917 20 D CB -0.109 40.685 40.800 -0.010 0.000 0.890 20 D HN 0.684 nan 8.370 nan 0.000 0.532 21 E N -0.285 119.950 120.200 0.059 0.000 2.558 21 E HA 0.255 4.605 4.350 0.000 0.000 0.205 21 E C 1.504 178.188 176.600 0.141 0.000 1.006 21 E CA -0.276 56.193 56.400 0.115 0.000 0.961 21 E CB 0.764 30.567 29.700 0.171 0.000 1.044 21 E HN 0.070 nan 8.360 nan 0.000 0.465 22 A N 1.595 124.476 122.820 0.102 0.000 1.908 22 A HA -0.280 4.040 4.320 0.000 0.000 0.218 22 A C 2.123 179.776 177.584 0.115 0.000 1.181 22 A CA 1.820 53.921 52.037 0.107 0.000 0.627 22 A CB -0.331 18.701 19.000 0.053 0.000 0.818 22 A HN 0.372 nan 8.150 nan 0.000 0.445 23 E N 0.239 120.492 120.200 0.090 0.000 2.085 23 E HA -0.263 4.088 4.350 0.000 0.000 0.194 23 E C 1.795 178.478 176.600 0.138 0.000 0.994 23 E CA 1.591 58.045 56.400 0.090 0.000 0.801 23 E CB -0.270 29.471 29.700 0.067 0.000 0.743 23 E HN 0.746 nan 8.360 nan 0.000 0.453 24 E N 0.277 120.574 120.200 0.161 0.000 2.110 24 E HA -0.194 4.156 4.350 0.000 0.000 0.193 24 E C 2.273 179.014 176.600 0.234 0.000 0.988 24 E CA 0.958 57.473 56.400 0.193 0.000 0.804 24 E CB -0.194 29.642 29.700 0.226 0.000 0.745 24 E HN 0.286 nan 8.360 nan 0.000 0.458 25 L N 1.038 122.424 121.223 0.272 0.000 2.056 25 L HA -0.115 4.225 4.340 0.000 0.000 0.207 25 L C 2.260 179.406 176.870 0.461 0.000 1.078 25 L CA 1.210 56.276 54.840 0.378 0.000 0.749 25 L CB -0.321 41.985 42.059 0.411 0.000 0.901 25 L HN -0.104 nan 8.230 nan 0.000 0.433 26 V N -0.043 120.113 119.914 0.404 0.000 2.287 26 V HA -0.378 3.742 4.120 0.000 0.000 0.248 26 V C 2.636 178.921 176.094 0.319 0.000 1.053 26 V CA 2.163 64.720 62.300 0.428 0.000 1.027 26 V CB -0.703 31.199 31.823 0.130 0.000 0.646 26 V HN 0.707 nan 8.190 nan 0.000 0.447 27 Q N -0.990 118.946 119.800 0.227 0.000 2.077 27 Q HA -0.292 4.048 4.340 0.000 0.000 0.206 27 Q C 2.363 178.489 176.000 0.209 0.000 0.989 27 Q CA 2.719 58.635 55.803 0.188 0.000 0.853 27 Q CB -0.450 28.386 28.738 0.164 0.000 0.907 27 Q HN 0.681 nan 8.270 nan 0.000 0.418 28 C N 0.278 119.729 119.300 0.251 0.000 2.393 28 C HA -0.190 4.271 4.460 0.000 0.000 0.276 28 C C 2.599 177.710 174.990 0.202 0.000 1.215 28 C CA 0.735 59.919 59.018 0.276 0.000 1.743 28 C CB -0.979 26.986 27.740 0.376 0.000 2.044 28 C HN 0.620 nan 8.230 nan 0.000 0.464 29 I N 0.109 120.764 120.570 0.141 0.000 2.286 29 I HA -0.083 4.087 4.170 0.000 0.000 0.245 29 I C 2.569 178.704 176.117 0.030 0.000 1.104 29 I CA 1.466 62.740 61.300 -0.043 0.000 1.397 29 I CB -1.272 36.564 38.000 -0.273 0.000 1.072 29 I HN 0.262 nan 8.210 nan 0.000 0.417 30 R N 0.649 121.219 120.500 0.117 0.000 2.120 30 R HA -0.118 4.222 4.340 0.000 0.000 0.234 30 R C 2.100 178.439 176.300 0.065 0.000 1.123 30 R CA 0.937 57.092 56.100 0.091 0.000 0.975 30 R CB -0.124 30.245 30.300 0.115 0.000 0.866 30 R HN 0.333 nan 8.270 nan 0.000 0.446 31 Q N -0.617 119.237 119.800 0.090 0.000 2.432 31 Q HA 0.106 4.446 4.340 0.000 0.000 0.205 31 Q C 0.133 176.171 176.000 0.064 0.000 0.945 31 Q CA 0.325 56.175 55.803 0.079 0.000 0.924 31 Q CB 0.449 29.252 28.738 0.109 0.000 1.016 31 Q HN 0.069 nan 8.270 nan 0.000 0.503 32 S N 0.382 116.124 115.700 0.070 0.000 2.475 32 S HA 0.084 4.554 4.470 0.000 0.000 0.281 32 S C 0.943 175.586 174.600 0.071 0.000 1.198 32 S CA -0.357 57.885 58.200 0.068 0.000 1.063 32 S CB 1.424 64.667 63.200 0.073 0.000 0.972 32 S HN 0.271 nan 8.310 nan 0.000 0.486 33 Q N 3.114 122.951 119.800 0.062 0.000 2.170 33 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 33 Q C 1.374 177.458 176.000 0.140 0.000 0.976 33 Q CA 2.125 57.973 55.803 0.075 0.000 0.858 33 Q CB -0.098 28.668 28.738 0.046 0.000 0.907 33 Q HN 0.932 nan 8.270 nan 0.000 0.433 34 T N -3.762 110.827 114.554 0.059 0.000 2.954 34 T HA 0.191 4.542 4.350 0.000 0.000 0.252 34 T C 1.696 176.196 174.700 -0.333 0.000 0.983 34 T CA -0.226 61.796 62.100 -0.131 0.000 0.941 34 T CB -0.275 68.618 68.868 0.042 0.000 1.141 34 T HN 0.182 nan 8.240 nan 0.000 0.500 35 L N 2.273 123.421 121.223 -0.124 0.000 2.081 35 L HA -0.165 4.175 4.340 0.000 0.000 0.212 35 L C 3.092 179.672 176.870 -0.482 0.000 1.080 35 L CA 2.015 56.732 54.840 -0.206 0.000 0.754 35 L CB -0.806 41.117 42.059 -0.227 0.000 0.893 35 L HN 0.572 nan 8.230 nan 0.000 0.433 36 H N 0.452 119.276 119.070 -0.411 0.000 2.460 36 H HA -0.244 4.312 4.556 0.000 0.000 0.297 36 H C 1.808 176.860 175.328 -0.461 0.000 1.103 36 H CA 1.581 57.349 56.048 -0.467 0.000 1.292 36 H CB -0.460 29.099 29.762 -0.338 0.000 1.376 36 H HN 0.668 nan 8.280 nan 0.000 0.531 37 Q N -0.288 118.804 119.800 -1.179 0.000 2.424 37 Q HA -0.019 4.321 4.340 0.000 0.000 0.204 37 Q C 1.081 176.546 176.000 -0.892 0.000 0.933 37 Q CA 0.427 55.595 55.803 -1.057 0.000 0.929 37 Q CB -0.163 27.729 28.738 -1.410 0.000 1.037 37 Q HN 0.598 nan 8.270 nan 0.000 0.511 38 W N 1.015 122.106 121.300 -0.350 0.000 2.777 38 W HA 0.262 4.923 4.660 0.001 0.000 0.260 38 W C 0.376 176.799 176.519 -0.161 0.000 1.194 38 W CA -0.673 56.526 57.345 -0.242 0.000 1.447 38 W CB 0.559 29.876 29.460 -0.239 0.000 1.009 38 W HN -0.213 nan 8.180 nan 0.000 0.613 39 V N 1.869 121.618 119.914 -0.274 0.000 2.614 39 V HA 0.005 4.125 4.120 0.000 0.000 0.291 39 V C 0.726 176.469 176.094 -0.585 0.000 1.049 39 V CA -0.162 61.762 62.300 -0.628 0.000 1.038 39 V CB 0.993 31.958 31.823 -1.430 0.000 0.980 39 V HN -0.062 nan 8.190 nan 0.000 0.481 40 D N 3.054 123.168 120.400 -0.475 0.000 2.084 40 D HA -0.048 4.592 4.640 0.000 0.000 0.196 40 D C 1.127 177.204 176.300 -0.371 0.000 0.985 40 D CA 0.980 54.736 54.000 -0.406 0.000 0.826 40 D CB 0.076 40.823 40.800 -0.088 0.000 0.978 40 D HN 0.691 nan 8.370 nan 0.000 0.456 47 S N 4.206 119.670 115.700 -0.393 0.000 2.610 47 S HA 0.259 4.729 4.470 0.000 0.000 0.273 47 S C 1.025 175.284 174.600 -0.569 0.000 1.274 47 S CA -0.149 57.834 58.200 -0.362 0.000 1.023 47 S CB 1.853 64.964 63.200 -0.148 0.000 0.962 47 S HN 0.917 nan 8.310 nan 0.000 0.523 48 Q N 0.664 120.263 119.800 -0.335 0.000 2.181 48 Q HA -0.247 4.093 4.340 0.000 0.000 0.205 48 Q C 2.068 177.982 176.000 -0.145 0.000 0.980 48 Q CA 1.662 57.329 55.803 -0.227 0.000 0.862 48 Q CB -0.190 28.483 28.738 -0.109 0.000 0.905 48 Q HN 0.892 nan 8.270 nan 0.000 0.429 49 Q N -0.412 119.320 119.800 -0.112 0.000 2.119 49 Q HA -0.178 4.162 4.340 0.000 0.000 0.201 49 Q C 1.858 177.845 176.000 -0.022 0.000 0.972 49 Q CA 1.073 56.845 55.803 -0.050 0.000 0.847 49 Q CB 0.163 28.882 28.738 -0.031 0.000 0.903 49 Q HN 0.377 nan 8.270 nan 0.000 0.433 50 E N 0.044 120.217 120.200 -0.046 0.000 2.077 50 E HA -0.172 4.178 4.350 0.000 0.000 0.193 50 E C 1.789 178.490 176.600 0.168 0.000 0.989 50 E CA 1.062 57.514 56.400 0.085 0.000 0.800 50 E CB -0.117 29.684 29.700 0.169 0.000 0.746 50 E HN 0.431 nan 8.360 nan 0.000 0.452 51 A N 1.325 124.148 122.820 0.006 0.000 1.858 51 A HA -0.231 4.089 4.320 0.000 0.000 0.216 51 A C 2.060 179.724 177.584 0.133 0.000 1.190 51 A CA 1.784 53.923 52.037 0.171 0.000 0.617 51 A CB -0.585 18.459 19.000 0.074 0.000 0.827 51 A HN 0.244 nan 8.150 nan 0.000 0.443 52 E N -0.771 119.460 120.200 0.053 0.000 2.070 52 E HA -0.315 4.035 4.350 0.000 0.000 0.197 52 E C 2.301 178.917 176.600 0.027 0.000 1.004 52 E CA 1.663 58.083 56.400 0.032 0.000 0.805 52 E CB -0.219 29.485 29.700 0.007 0.000 0.744 52 E HN 0.850 nan 8.360 nan 0.000 0.451 53 Q N 0.320 120.147 119.800 0.045 0.000 2.096 53 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 53 Q C 2.051 178.059 176.000 0.013 0.000 0.982 53 Q CA 1.602 57.426 55.803 0.036 0.000 0.850 53 Q CB -0.304 28.472 28.738 0.065 0.000 0.901 53 Q HN 0.303 nan 8.270 nan 0.000 0.422 54 F N 0.841 120.718 119.950 -0.123 0.000 2.134 54 F HA -0.142 4.385 4.527 0.000 0.000 0.299 54 F C 1.766 177.439 175.800 -0.212 0.000 1.097 54 F CA 1.447 59.282 58.000 -0.276 0.000 1.264 54 F CB -0.196 38.417 39.000 -0.646 0.000 1.001 54 F HN 0.100 nan 8.300 nan 0.000 0.479 55 I N 0.652 121.120 120.570 -0.170 0.000 2.163 55 I HA -0.376 3.794 4.170 0.000 0.000 0.243 55 I C 2.495 178.472 176.117 -0.234 0.000 1.085 55 I CA 1.913 63.091 61.300 -0.204 0.000 1.347 55 I CB -0.744 37.243 38.000 -0.022 0.000 1.044 55 I HN 0.306 nan 8.210 nan 0.000 0.408 56 Q N 1.143 120.850 119.800 -0.154 0.000 2.084 56 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 56 Q C 2.346 178.253 176.000 -0.154 0.000 0.978 56 Q CA 1.671 57.398 55.803 -0.125 0.000 0.844 56 Q CB -0.604 28.091 28.738 -0.072 0.000 0.898 56 Q HN 0.528 nan 8.270 nan 0.000 0.426 57 A N 1.299 124.000 122.820 -0.199 0.000 1.902 57 A HA -0.160 4.161 4.320 0.000 0.000 0.217 57 A C 2.301 179.740 177.584 -0.242 0.000 1.181 57 A CA 1.859 53.779 52.037 -0.196 0.000 0.623 57 A CB -1.008 17.873 19.000 -0.198 0.000 0.818 57 A HN 0.404 nan 8.150 nan 0.000 0.443 58 T N -0.819 113.493 114.554 -0.403 0.000 2.821 58 T HA -0.121 4.230 4.350 0.000 0.000 0.267 58 T C 2.054 176.661 174.700 -0.156 0.000 1.046 58 T CA 1.331 63.229 62.100 -0.336 0.000 1.139 58 T CB -0.230 68.318 68.868 -0.534 0.000 0.871 58 T HN 0.558 nan 8.240 nan 0.000 0.454 59 R N 0.488 120.881 120.500 -0.180 0.000 2.081 59 R HA -0.078 4.262 4.340 0.000 0.000 0.235 59 R C 2.367 178.640 176.300 -0.045 0.000 1.131 59 R CA 1.151 57.167 56.100 -0.140 0.000 0.960 59 R CB -0.500 29.697 30.300 -0.172 0.000 0.856 59 R HN 0.273 nan 8.270 nan 0.000 0.436 60 L N 1.731 122.918 121.223 -0.060 0.000 2.012 60 L HA -0.179 4.161 4.340 0.000 0.000 0.210 60 L C 1.295 178.163 176.870 -0.003 0.000 1.073 60 L CA 2.066 56.890 54.840 -0.028 0.000 0.748 60 L CB -0.864 41.170 42.059 -0.042 0.000 0.891 60 L HN 0.272 nan 8.230 nan 0.000 0.431 61 N N -1.631 117.055 118.700 -0.023 0.000 2.104 61 N HA -0.273 4.467 4.740 0.000 0.000 0.190 61 N C 1.671 177.149 175.510 -0.053 0.000 1.024 61 N CA 1.373 54.400 53.050 -0.040 0.000 0.853 61 N CB -0.492 37.960 38.487 -0.059 0.000 1.008 61 N HN 0.532 nan 8.380 nan 0.000 0.424 62 W N 2.781 123.947 121.300 -0.224 0.000 2.354 62 W HA -0.144 4.517 4.660 0.000 0.000 0.315 62 W C 1.950 178.407 176.519 -0.103 0.000 1.206 62 W CA 1.585 58.787 57.345 -0.239 0.000 1.290 62 W CB -0.663 28.749 29.460 -0.081 0.000 1.152 62 W HN -0.028 nan 8.180 nan 0.000 0.489 63 V N -0.188 119.919 119.914 0.322 0.000 2.626 63 V HA -0.153 3.968 4.120 0.000 0.000 0.252 63 V C 1.944 178.102 176.094 0.106 0.000 1.067 63 V CA 2.023 64.462 62.300 0.231 0.000 1.081 63 V CB -1.023 30.877 31.823 0.128 0.000 0.686 63 V HN 0.038 nan 8.190 nan 0.000 0.468 64 K N 0.651 121.078 120.400 0.044 0.000 2.487 64 K HA 0.534 4.854 4.320 0.000 0.000 0.192 64 K C 1.212 177.798 176.600 -0.023 0.000 1.027 64 K CA 0.619 56.911 56.287 0.008 0.000 1.054 64 K CB 0.022 32.521 32.500 -0.003 0.000 0.824 64 K HN 0.702 nan 8.250 nan 0.000 0.510 65 A N 1.138 123.909 122.820 -0.082 0.000 2.860 65 A HA -0.287 4.033 4.320 0.000 0.000 0.267 65 A C 0.977 178.485 177.584 -0.126 0.000 1.421 65 A CA 1.502 53.444 52.037 -0.158 0.000 0.831 65 A CB -2.009 16.990 19.000 -0.001 0.000 1.041 65 A HN 0.557 nan 8.150 nan 0.000 0.623 66 E N -1.178 118.946 120.200 -0.126 0.000 2.250 66 E HA 0.409 4.759 4.350 0.000 0.000 0.192 66 E C 0.746 177.346 176.600 -0.000 0.000 0.986 66 E CA 0.860 57.269 56.400 0.015 0.000 0.849 66 E CB 0.232 29.935 29.700 0.006 0.000 0.797 66 E HN 1.415 nan 8.360 nan 0.000 0.482 67 A N 0.283 122.952 122.820 -0.252 0.000 2.605 67 A HA 0.543 4.863 4.320 0.000 0.000 0.294 67 A C -2.060 175.240 177.584 -0.474 0.000 1.062 67 A CA -0.650 51.249 52.037 -0.230 0.000 0.682 67 A CB 0.799 19.753 19.000 -0.078 0.000 1.278 67 A HN 0.111 nan 8.150 nan 0.000 0.410 68 Y N 0.473 120.757 120.300 -0.027 0.000 2.488 68 Y HA 0.519 5.069 4.550 0.001 0.000 0.330 68 Y C 0.819 176.676 175.900 -0.073 0.000 1.013 68 Y CA -0.408 57.558 58.100 -0.224 0.000 1.304 68 Y CB 2.231 40.412 38.460 -0.464 0.000 1.098 68 Y HN 0.924 nan 8.280 nan 0.000 0.498 69 G N 3.392 112.292 108.800 0.167 0.000 2.428 69 G HA2 0.466 4.426 3.960 0.000 0.000 0.320 69 G HA3 0.466 4.426 3.960 0.000 0.000 0.320 69 G C -1.050 173.977 174.900 0.213 0.000 1.098 69 G CA -0.268 44.955 45.100 0.205 0.000 0.984 69 G HN 0.348 nan 8.290 nan 0.000 0.444 70 F N 2.035 122.158 119.950 0.288 0.000 2.411 70 F HA 0.447 4.974 4.527 0.001 0.000 0.355 70 F C 1.257 177.097 175.800 0.066 0.000 1.117 70 F CA -0.552 57.598 58.000 0.250 0.000 1.139 70 F CB 1.698 40.802 39.000 0.173 0.000 1.120 70 F HN 0.509 nan 8.300 nan 0.000 0.493 71 G N 2.302 111.238 108.800 0.227 0.000 2.441 71 G HA2 0.396 4.356 3.960 0.000 0.000 0.243 71 G HA3 0.396 4.356 3.960 0.000 0.000 0.243 71 G C -0.842 173.993 174.900 -0.108 0.000 1.281 71 G CA -0.440 44.632 45.100 -0.046 0.000 0.854 71 G HN 0.478 nan 8.290 nan 0.000 0.560 72 V N 2.723 122.404 119.914 -0.387 0.000 2.328 72 V HA 0.396 4.516 4.120 0.000 0.000 0.278 72 V C -0.692 175.109 176.094 -0.488 0.000 1.021 72 V CA -0.442 61.678 62.300 -0.300 0.000 0.838 72 V CB 0.383 32.041 31.823 -0.274 0.000 0.999 72 V HN 0.511 nan 8.190 nan 0.000 0.447 73 F N 2.098 121.953 119.950 -0.159 0.000 2.469 73 F HA 0.437 4.964 4.527 0.000 0.000 0.332 73 F C 0.586 176.247 175.800 -0.231 0.000 1.103 73 F CA -0.757 57.145 58.000 -0.164 0.000 0.979 73 F CB 1.505 40.443 39.000 -0.103 0.000 1.137 73 F HN 0.454 nan 8.300 nan 0.000 0.463 74 E N 3.142 123.293 120.200 -0.082 0.000 2.324 74 E HA 0.099 4.449 4.350 0.000 0.000 0.271 74 E C 0.872 177.447 176.600 -0.042 0.000 1.028 74 E CA -0.095 56.209 56.400 -0.160 0.000 0.890 74 E CB 0.690 30.334 29.700 -0.093 0.000 1.004 74 E HN 0.633 nan 8.360 nan 0.000 0.431 75 R N 2.788 123.245 120.500 -0.073 0.000 2.075 75 R HA -0.159 4.181 4.340 0.000 0.000 0.232 75 R C 2.103 178.392 176.300 -0.018 0.000 1.126 75 R CA 1.509 57.582 56.100 -0.044 0.000 0.963 75 R CB 0.005 30.270 30.300 -0.058 0.000 0.858 75 R HN 0.655 nan 8.270 nan 0.000 0.435 76 Q N -0.549 119.250 119.800 -0.001 0.000 2.049 76 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 76 Q C 2.040 178.056 176.000 0.025 0.000 0.971 76 Q CA 2.068 57.880 55.803 0.016 0.000 0.833 76 Q CB 0.135 28.893 28.738 0.033 0.000 0.896 76 Q HN 0.429 nan 8.270 nan 0.000 0.434 77 T N -2.855 111.726 114.554 0.044 0.000 3.057 77 T HA 0.016 4.366 4.350 0.000 0.000 0.254 77 T C 0.671 175.408 174.700 0.061 0.000 1.094 77 T CA 0.052 62.187 62.100 0.058 0.000 1.088 77 T CB 0.391 69.310 68.868 0.086 0.000 0.934 77 T HN 0.111 nan 8.240 nan 0.000 0.497 78 Q N 1.548 121.384 119.800 0.060 0.000 2.481 78 Q HA -0.156 4.184 4.340 0.000 0.000 0.258 78 Q C 0.266 176.400 176.000 0.224 0.000 0.961 78 Q CA 1.403 57.265 55.803 0.098 0.000 1.121 78 Q CB -2.636 26.106 28.738 0.006 0.000 1.503 78 Q HN 0.903 nan 8.270 nan 0.000 0.544 79 T N -1.464 113.183 114.554 0.155 0.000 2.897 79 T HA 0.452 4.803 4.350 0.000 0.000 0.294 79 T C 0.182 174.901 174.700 0.033 0.000 1.004 79 T CA -0.831 61.348 62.100 0.133 0.000 1.106 79 T CB 0.985 69.912 68.868 0.100 0.000 0.949 79 T HN 0.218 nan 8.240 nan 0.000 0.520 80 L N 5.820 127.023 121.223 -0.033 0.000 2.361 80 L HA 0.397 4.737 4.340 0.000 0.000 0.278 80 L C 1.001 177.685 176.870 -0.310 0.000 1.113 80 L CA 0.217 54.818 54.840 -0.398 0.000 0.849 80 L CB 0.888 42.755 42.059 -0.320 0.000 1.155 80 L HN 0.726 nan 8.230 nan 0.000 0.452 81 V N 2.320 121.965 119.914 -0.449 0.000 3.643 81 V HA 0.813 4.933 4.120 0.000 0.000 0.280 81 V C 0.640 176.660 176.094 -0.123 0.000 1.351 81 V CA 0.615 62.631 62.300 -0.474 0.000 1.073 81 V CB -0.476 30.889 31.823 -0.763 0.000 0.863 81 V HN 1.033 nan 8.190 nan 0.000 0.436 85 A N 4.204 127.168 122.820 0.240 0.000 2.515 85 A HA 0.947 5.268 4.320 0.000 0.000 0.298 85 A C -0.893 176.818 177.584 0.211 0.000 1.059 85 A CA -0.794 51.416 52.037 0.288 0.000 0.698 85 A CB 1.772 20.912 19.000 0.234 0.000 1.289 85 A HN 1.289 nan 8.150 nan 0.000 0.404 86 I N 2.802 123.502 120.570 0.217 0.000 2.301 86 I HA 0.133 4.303 4.170 0.000 0.000 0.292 86 I C 0.558 176.650 176.117 -0.042 0.000 1.046 86 I CA -0.510 60.800 61.300 0.017 0.000 1.282 86 I CB 0.854 38.803 38.000 -0.085 0.000 1.409 86 I HN 0.667 nan 8.210 nan 0.000 0.484 87 N N 4.462 123.143 118.700 -0.031 0.000 2.333 87 N HA 0.025 4.765 4.740 0.000 0.000 0.178 87 N C 0.153 175.644 175.510 -0.032 0.000 1.018 87 N CA 0.960 54.017 53.050 0.012 0.000 0.882 87 N CB 0.328 38.856 38.487 0.068 0.000 0.984 87 N HN 0.574 nan 8.380 nan 0.000 0.434 88 E N -0.458 119.679 120.200 -0.104 0.000 2.335 88 E HA 0.246 4.597 4.350 0.000 0.000 0.280 88 E C -1.346 175.157 176.600 -0.162 0.000 0.918 88 E CA -0.420 55.959 56.400 -0.034 0.000 0.765 88 E CB 1.580 31.363 29.700 0.138 0.000 1.218 88 E HN -0.079 nan 8.360 nan 0.000 0.425 89 F N 1.268 121.249 119.950 0.052 0.000 2.421 89 F HA 0.322 4.849 4.527 0.000 0.000 0.337 89 F C 0.170 175.948 175.800 -0.038 0.000 1.105 89 F CA -0.645 57.303 58.000 -0.087 0.000 1.049 89 F CB 0.872 39.594 39.000 -0.464 0.000 1.139 89 F HN 0.350 nan 8.300 nan 0.000 0.479 90 Y N 2.449 122.739 120.300 -0.017 0.000 2.958 90 Y HA 0.201 4.751 4.550 0.001 0.000 0.336 90 Y C 0.959 176.858 175.900 -0.002 0.000 1.160 90 Y CA -0.937 57.206 58.100 0.072 0.000 1.292 90 Y CB -0.564 38.064 38.460 0.279 0.000 1.306 90 Y HN 0.632 nan 8.280 nan 0.000 0.547 91 H N -1.059 118.127 119.070 0.193 0.000 2.421 91 H HA -0.124 4.432 4.556 0.000 0.000 0.298 91 H C 1.825 177.128 175.328 -0.042 0.000 1.087 91 H CA 1.924 58.020 56.048 0.079 0.000 1.330 91 H CB 0.277 30.048 29.762 0.016 0.000 1.388 91 H HN 0.407 nan 8.280 nan 0.000 0.526 92 T N 0.121 114.594 114.554 -0.135 0.000 2.803 92 T HA -0.156 4.194 4.350 0.000 0.000 0.269 92 T C 0.770 175.161 174.700 -0.515 0.000 1.052 92 T CA 1.233 63.061 62.100 -0.453 0.000 1.136 92 T CB -0.190 68.198 68.868 -0.800 0.000 0.864 92 T HN 0.329 nan 8.240 nan 0.000 0.467 93 F N 0.451 120.507 119.950 0.177 0.000 2.654 93 F HA 0.397 4.924 4.527 0.000 0.000 0.303 93 F C 0.848 176.723 175.800 0.124 0.000 1.099 93 F CA -0.992 57.097 58.000 0.149 0.000 1.270 93 F CB -0.365 38.745 39.000 0.183 0.000 1.024 93 F HN -0.036 nan 8.300 nan 0.000 0.548 97 S N 0.414 116.069 115.700 -0.075 0.000 2.437 97 S HA 0.738 5.208 4.470 0.000 0.000 0.305 97 S C -0.593 173.997 174.600 -0.018 0.000 1.109 97 S CA -0.498 57.700 58.200 -0.003 0.000 1.099 97 S CB -0.109 63.182 63.200 0.153 0.000 1.004 97 S HN 0.705 nan 8.310 nan 0.000 0.475 98 L N 3.876 125.104 121.223 0.008 0.000 2.330 98 L HA 0.862 5.202 4.340 0.000 0.000 0.271 98 L C 0.716 177.625 176.870 0.065 0.000 1.013 98 L CA -0.933 53.937 54.840 0.050 0.000 0.816 98 L CB 2.062 44.162 42.059 0.068 0.000 1.287 98 L HN 0.838 nan 8.230 nan 0.000 0.435 99 G N 0.494 109.351 108.800 0.095 0.000 2.694 99 G HA2 0.770 4.731 3.960 0.000 0.000 0.290 99 G HA3 0.770 4.731 3.960 0.000 0.000 0.290 99 G C -2.040 172.917 174.900 0.095 0.000 1.386 99 G CA -0.391 44.694 45.100 -0.026 0.000 0.872 99 G HN 0.599 nan 8.290 nan 0.000 0.475 100 Y N -2.517 117.814 120.300 0.052 0.000 2.702 100 Y HA 0.738 5.289 4.550 0.001 0.000 0.336 100 Y C -1.671 174.302 175.900 0.121 0.000 1.203 100 Y CA -2.491 55.603 58.100 -0.009 0.000 1.072 100 Y CB 1.047 39.467 38.460 -0.066 0.000 1.327 100 Y HN 0.904 nan 8.280 nan 0.000 0.456 101 W N 1.999 123.428 121.300 0.215 0.000 3.439 101 W HA 0.785 5.445 4.660 0.001 0.000 0.323 101 W C -2.543 174.078 176.519 0.171 0.000 1.174 101 W CA -1.073 56.358 57.345 0.144 0.000 1.224 101 W CB 1.165 30.666 29.460 0.068 0.000 1.348 101 W HN 0.563 nan 8.180 nan 0.000 0.498 102 I N 2.642 123.461 120.570 0.415 0.000 2.582 102 I HA 0.376 4.546 4.170 0.000 0.000 0.292 102 I C 0.861 177.196 176.117 0.363 0.000 1.066 102 I CA -0.637 60.843 61.300 0.300 0.000 1.053 102 I CB 1.508 39.620 38.000 0.188 0.000 1.241 102 I HN 0.655 nan 8.210 nan 0.000 0.421 103 G N 3.357 112.416 108.800 0.432 0.000 2.380 103 G HA2 0.127 4.087 3.960 0.000 0.000 0.242 103 G HA3 0.127 4.087 3.960 0.000 0.000 0.242 103 G C 0.553 175.584 174.900 0.218 0.000 1.298 103 G CA -0.158 45.169 45.100 0.377 0.000 0.878 103 G HN 0.713 nan 8.290 nan 0.000 0.542 104 D N 1.071 121.536 120.400 0.110 0.000 2.191 104 D HA -0.291 4.349 4.640 0.000 0.000 0.190 104 D C 2.393 178.652 176.300 -0.068 0.000 1.007 104 D CA 1.845 55.863 54.000 0.030 0.000 0.865 104 D CB -0.120 40.694 40.800 0.023 0.000 0.929 104 D HN 0.714 nan 8.370 nan 0.000 0.447 105 R N -0.284 120.087 120.500 -0.215 0.000 2.189 105 R HA -0.117 4.223 4.340 0.000 0.000 0.223 105 R C 1.401 177.437 176.300 -0.440 0.000 1.092 105 R CA 1.010 56.881 56.100 -0.382 0.000 0.989 105 R CB -0.389 29.582 30.300 -0.549 0.000 0.876 105 R HN 0.261 nan 8.270 nan 0.000 0.457 106 Y N 1.007 121.291 120.300 -0.027 0.000 2.476 106 Y HA 0.170 4.720 4.550 0.000 0.000 0.283 106 Y C 2.322 178.152 175.900 -0.117 0.000 1.109 106 Y CA 0.217 58.259 58.100 -0.097 0.000 1.246 106 Y CB -0.177 38.360 38.460 0.130 0.000 1.068 106 Y HN 0.044 nan 8.280 nan 0.000 0.552 107 Q N 0.432 120.281 119.800 0.082 0.000 2.096 107 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 107 Q C 2.276 178.252 176.000 -0.040 0.000 0.982 107 Q CA 1.738 57.558 55.803 0.029 0.000 0.850 107 Q CB -0.300 28.458 28.738 0.033 0.000 0.901 107 Q HN 0.427 nan 8.270 nan 0.000 0.422 108 R N 0.991 121.447 120.500 -0.073 0.000 2.139 108 R HA -0.202 4.138 4.340 0.000 0.000 0.243 108 R C 1.541 177.767 176.300 -0.123 0.000 1.145 108 R CA 1.613 57.658 56.100 -0.092 0.000 0.976 108 R CB 0.051 30.289 30.300 -0.104 0.000 0.866 108 R HN 0.344 nan 8.270 nan 0.000 0.449 109 Q N -1.180 118.495 119.800 -0.209 0.000 2.403 109 Q HA 0.132 4.472 4.340 0.000 0.000 0.203 109 Q C 0.677 176.566 176.000 -0.185 0.000 0.932 109 Q CA 0.425 56.055 55.803 -0.289 0.000 0.945 109 Q CB 0.957 29.316 28.738 -0.631 0.000 1.045 109 Q HN 0.651 nan 8.270 nan 0.000 0.511 110 G N 0.185 108.935 108.800 -0.083 0.000 2.148 110 G HA2 -0.330 3.630 3.960 0.000 0.000 0.254 110 G HA3 -0.330 3.630 3.960 0.000 0.000 0.254 110 G C 0.414 175.398 174.900 0.141 0.000 0.981 110 G CA 0.271 45.380 45.100 0.015 0.000 0.670 110 G HN 0.549 nan 8.290 nan 0.000 0.528 111 Y N 0.114 120.422 120.300 0.013 0.000 2.224 111 Y HA -0.049 4.501 4.550 -0.000 0.000 0.289 111 Y C 3.013 178.882 175.900 -0.052 0.000 1.146 111 Y CA 0.657 58.751 58.100 -0.010 0.000 1.182 111 Y CB -0.127 38.346 38.460 0.022 0.000 0.983 111 Y HN 0.365 nan 8.280 nan 0.000 0.524 112 G N 0.332 109.202 108.800 0.117 0.000 2.418 112 G HA2 -0.283 3.678 3.960 0.000 0.000 0.217 112 G HA3 -0.283 3.678 3.960 0.000 0.000 0.217 112 G C 1.563 176.400 174.900 -0.106 0.000 1.158 112 G CA 0.891 45.979 45.100 -0.019 0.000 0.771 112 G HN 0.273 nan 8.290 nan 0.000 0.545 113 K N 0.386 120.744 120.400 -0.070 0.000 2.057 113 K HA -0.054 4.266 4.320 0.000 0.000 0.206 113 K C 2.320 178.873 176.600 -0.078 0.000 1.050 113 K CA 1.449 57.679 56.287 -0.095 0.000 0.935 113 K CB -0.161 32.303 32.500 -0.061 0.000 0.715 113 K HN 0.442 nan 8.250 nan 0.000 0.439 114 E N -0.129 120.051 120.200 -0.033 0.000 2.047 114 E HA -0.180 4.170 4.350 0.000 0.000 0.191 114 E C 1.776 178.317 176.600 -0.097 0.000 0.987 114 E CA 1.074 57.447 56.400 -0.043 0.000 0.799 114 E CB -0.109 29.590 29.700 -0.001 0.000 0.752 114 E HN 0.405 nan 8.360 nan 0.000 0.449 115 A N 0.926 123.677 122.820 -0.115 0.000 1.873 115 A HA -0.144 4.176 4.320 0.000 0.000 0.215 115 A C 2.123 179.596 177.584 -0.185 0.000 1.186 115 A CA 1.233 53.172 52.037 -0.163 0.000 0.616 115 A CB -0.640 18.264 19.000 -0.160 0.000 0.823 115 A HN 0.378 nan 8.150 nan 0.000 0.442 116 L N -0.379 120.723 121.223 -0.201 0.000 2.093 116 L HA -0.058 4.282 4.340 0.000 0.000 0.208 116 L C 2.403 179.161 176.870 -0.188 0.000 1.085 116 L CA 2.608 57.306 54.840 -0.237 0.000 0.755 116 L CB -0.907 40.912 42.059 -0.400 0.000 0.904 116 L HN 0.351 nan 8.230 nan 0.000 0.435 117 T N -0.198 114.264 114.554 -0.153 0.000 2.788 117 T HA -0.135 4.215 4.350 0.000 0.000 0.268 117 T C 1.927 176.568 174.700 -0.097 0.000 1.044 117 T CA 1.201 63.236 62.100 -0.109 0.000 1.139 117 T CB -0.437 68.385 68.868 -0.076 0.000 0.867 117 T HN 0.517 nan 8.240 nan 0.000 0.454 118 A N 1.243 123.994 122.820 -0.116 0.000 1.908 118 A HA -0.051 4.269 4.320 0.000 0.000 0.218 118 A C 2.223 179.738 177.584 -0.114 0.000 1.181 118 A CA 1.364 53.330 52.037 -0.117 0.000 0.627 118 A CB -0.764 18.133 19.000 -0.172 0.000 0.818 118 A HN 0.418 nan 8.150 nan 0.000 0.445 119 L N -0.271 120.852 121.223 -0.166 0.000 2.072 119 L HA -0.018 4.322 4.340 0.000 0.000 0.205 119 L C 2.213 179.050 176.870 -0.055 0.000 1.079 119 L CA 1.528 56.288 54.840 -0.133 0.000 0.752 119 L CB -0.402 41.556 42.059 -0.169 0.000 0.906 119 L HN 0.424 nan 8.230 nan 0.000 0.436 120 I N -0.995 119.488 120.570 -0.146 0.000 2.179 120 I HA -0.338 3.832 4.170 0.000 0.000 0.242 120 I C 2.343 178.296 176.117 -0.272 0.000 1.088 120 I CA 1.401 62.524 61.300 -0.295 0.000 1.357 120 I CB -0.309 37.536 38.000 -0.259 0.000 1.051 120 I HN 0.250 nan 8.210 nan 0.000 0.409 121 L N -0.416 120.764 121.223 -0.072 0.000 2.083 121 L HA -0.240 4.100 4.340 0.000 0.000 0.209 121 L C 2.580 179.496 176.870 0.077 0.000 1.083 121 L CA 1.309 56.172 54.840 0.039 0.000 0.752 121 L CB -0.673 41.419 42.059 0.055 0.000 0.899 121 L HN 0.229 nan 8.230 nan 0.000 0.433 122 F N 0.399 120.313 119.950 -0.061 0.000 2.095 122 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 122 F C 2.521 178.316 175.800 -0.008 0.000 1.104 122 F CA 1.559 59.549 58.000 -0.017 0.000 1.232 122 F CB -0.605 38.379 39.000 -0.027 0.000 0.987 122 F HN 0.046 nan 8.300 nan 0.000 0.475 123 C N 0.196 119.385 119.300 -0.186 0.000 2.429 123 C HA -0.164 4.296 4.460 0.000 0.000 0.277 123 C C 2.678 177.604 174.990 -0.108 0.000 1.262 123 C CA 0.880 59.742 59.018 -0.259 0.000 1.733 123 C CB -1.631 25.959 27.740 -0.251 0.000 2.010 123 C HN 0.500 nan 8.230 nan 0.000 0.483 124 F N 1.037 120.945 119.950 -0.070 0.000 2.219 124 F HA 0.026 4.553 4.527 0.000 0.000 0.294 124 F C 2.427 178.188 175.800 -0.064 0.000 1.086 124 F CA 1.146 59.116 58.000 -0.049 0.000 1.330 124 F CB -1.012 37.975 39.000 -0.022 0.000 1.047 124 F HN 0.345 nan 8.300 nan 0.000 0.495 125 E N -0.626 119.649 120.200 0.126 0.000 2.276 125 E HA -0.014 4.336 4.350 0.000 0.000 0.193 125 E C 2.034 178.627 176.600 -0.012 0.000 0.983 125 E CA 0.304 56.738 56.400 0.057 0.000 0.861 125 E CB 0.165 29.909 29.700 0.073 0.000 0.817 125 E HN 0.248 nan 8.360 nan 0.000 0.485 126 R N 0.685 121.120 120.500 -0.108 0.000 2.102 126 R HA 0.139 4.480 4.340 0.000 0.000 0.208 126 R C 1.949 178.096 176.300 -0.254 0.000 1.131 126 R CA 0.297 56.287 56.100 -0.183 0.000 1.054 126 R CB 0.154 30.298 30.300 -0.260 0.000 0.954 126 R HN 0.036 nan 8.270 nan 0.000 0.465 127 L N 0.979 121.976 121.223 -0.377 0.000 2.492 127 L HA 0.167 4.507 4.340 0.000 0.000 0.223 127 L C 0.000 176.824 176.870 -0.077 0.000 1.132 127 L CA 0.583 55.273 54.840 -0.251 0.000 0.850 127 L CB -0.168 41.733 42.059 -0.264 0.000 0.966 127 L HN 0.327 nan 8.230 nan 0.000 0.454 128 E N 0.303 120.485 120.200 -0.030 0.000 2.586 128 E HA -0.211 4.139 4.350 0.000 0.000 0.259 128 E C -0.155 176.498 176.600 0.088 0.000 1.107 128 E CA 0.039 56.458 56.400 0.032 0.000 0.754 128 E CB -1.650 28.052 29.700 0.002 0.000 1.335 128 E HN 0.429 nan 8.360 nan 0.000 0.411 129 L N 0.188 121.505 121.223 0.157 0.000 2.452 129 L HA 0.129 4.469 4.340 0.000 0.000 0.267 129 L C 1.844 178.872 176.870 0.263 0.000 1.188 129 L CA 1.000 55.968 54.840 0.213 0.000 0.821 129 L CB 0.466 42.656 42.059 0.218 0.000 1.102 129 L HN 0.178 nan 8.230 nan 0.000 0.470 130 T N -1.561 113.100 114.554 0.177 0.000 3.044 130 T HA 0.248 4.598 4.350 0.000 0.000 0.260 130 T C 0.307 175.064 174.700 0.095 0.000 1.019 130 T CA -0.415 61.722 62.100 0.062 0.000 0.921 130 T CB 0.182 69.058 68.868 0.015 0.000 1.053 130 T HN 0.586 nan 8.240 nan 0.000 0.533 131 R N 0.346 120.981 120.500 0.225 0.000 2.604 131 R HA 0.619 4.959 4.340 0.000 0.000 0.261 131 R C -2.251 174.145 176.300 0.159 0.000 1.080 131 R CA -0.742 55.474 56.100 0.193 0.000 0.917 131 R CB 1.267 31.602 30.300 0.058 0.000 1.252 131 R HN 0.203 nan 8.270 nan 0.000 0.456 132 L N 2.591 123.896 121.223 0.135 0.000 2.381 132 L HA 0.558 4.898 4.340 0.000 0.000 0.268 132 L C -0.510 176.347 176.870 -0.021 0.000 0.997 132 L CA -0.878 53.954 54.840 -0.015 0.000 0.818 132 L CB 2.381 44.386 42.059 -0.090 0.000 1.310 132 L HN 0.607 nan 8.230 nan 0.000 0.416 133 E N 2.856 123.009 120.200 -0.079 0.000 2.183 133 E HA 0.572 4.922 4.350 0.000 0.000 0.271 133 E C -1.148 175.472 176.600 0.034 0.000 0.919 133 E CA -0.601 55.787 56.400 -0.021 0.000 0.781 133 E CB 2.831 32.486 29.700 -0.075 0.000 1.140 133 E HN 0.384 nan 8.360 nan 0.000 0.402 134 I N 2.671 123.307 120.570 0.110 0.000 2.404 134 I HA 0.262 4.432 4.170 0.000 0.000 0.293 134 I C -0.702 175.506 176.117 0.152 0.000 0.992 134 I CA -0.935 60.441 61.300 0.126 0.000 1.149 134 I CB 1.715 39.816 38.000 0.168 0.000 1.315 134 I HN 0.172 nan 8.210 nan 0.000 0.446 135 V N 5.552 125.484 119.914 0.029 0.000 2.384 135 V HA 0.341 4.461 4.120 0.000 0.000 0.287 135 V C -0.335 175.648 176.094 -0.186 0.000 1.020 135 V CA -0.504 61.788 62.300 -0.013 0.000 0.850 135 V CB 1.346 33.148 31.823 -0.035 0.000 0.987 135 V HN 0.798 nan 8.190 nan 0.000 0.436 136 C N 3.418 122.676 119.300 -0.070 0.000 2.391 136 C HA 0.395 4.855 4.460 0.000 0.000 0.339 136 C C 0.358 175.200 174.990 -0.246 0.000 1.205 136 C CA -0.805 58.087 59.018 -0.211 0.000 1.937 136 C CB 1.311 29.043 27.740 -0.013 0.000 2.341 136 C HN 0.874 nan 8.230 nan 0.000 0.516 137 D N 2.496 122.666 120.400 -0.384 0.000 2.450 137 D HA 0.053 4.693 4.640 0.000 0.000 0.247 137 D C -1.488 174.765 176.300 -0.078 0.000 1.162 137 D CA -0.799 53.128 54.000 -0.122 0.000 0.879 137 D CB 1.270 41.987 40.800 -0.139 0.000 1.163 137 D HN 0.255 nan 8.370 nan 0.000 0.472 138 P HA -0.098 nan 4.420 nan 0.000 0.221 138 P C 0.487 177.793 177.300 0.010 0.000 1.145 138 P CA 1.017 64.138 63.100 0.035 0.000 0.795 138 P CB 0.259 31.997 31.700 0.064 0.000 0.775 139 E N -1.507 118.708 120.200 0.024 0.000 2.479 139 E HA 0.020 4.370 4.350 0.000 0.000 0.193 139 E C 0.469 177.056 176.600 -0.022 0.000 1.049 139 E CA -0.032 56.422 56.400 0.090 0.000 0.870 139 E CB -0.363 29.500 29.700 0.273 0.000 0.944 139 E HN 0.352 nan 8.360 nan 0.000 0.492 140 N N 1.156 119.607 118.700 -0.415 0.000 2.949 140 N HA 0.072 4.812 4.740 0.000 0.000 0.243 140 N C 0.853 176.156 175.510 -0.345 0.000 1.113 140 N CA -0.299 52.305 53.050 -0.743 0.000 0.980 140 N CB 0.711 38.231 38.487 -1.611 0.000 1.256 140 N HN -0.171 nan 8.380 nan 0.000 0.508 141 V N 3.694 123.517 119.914 -0.152 0.000 2.343 141 V HA -0.097 4.023 4.120 0.000 0.000 0.247 141 V C -0.868 175.175 176.094 -0.085 0.000 1.051 141 V CA 1.433 63.687 62.300 -0.077 0.000 1.036 141 V CB -1.024 30.789 31.823 -0.018 0.000 0.654 141 V HN 0.581 nan 8.190 nan 0.000 0.451 142 P HA -0.164 nan 4.420 nan 0.000 0.216 142 P C 2.119 179.375 177.300 -0.072 0.000 1.150 142 P CA 2.008 65.073 63.100 -0.059 0.000 0.837 142 P CB -0.068 31.616 31.700 -0.026 0.000 0.786 143 S N -0.820 114.797 115.700 -0.139 0.000 2.356 143 S HA -0.246 4.224 4.470 0.000 0.000 0.223 143 S C 1.980 176.520 174.600 -0.100 0.000 1.032 143 S CA 1.463 59.615 58.200 -0.080 0.000 1.005 143 S CB -0.781 62.243 63.200 -0.293 0.000 0.867 143 S HN 0.161 nan 8.310 nan 0.000 0.449 144 Q N 0.553 120.251 119.800 -0.170 0.000 2.061 144 Q HA -0.060 4.280 4.340 0.000 0.000 0.204 144 Q C 2.540 178.391 176.000 -0.249 0.000 0.984 144 Q CA 1.601 57.256 55.803 -0.247 0.000 0.846 144 Q CB -0.457 28.296 28.738 0.025 0.000 0.902 144 Q HN 0.679 nan 8.270 nan 0.000 0.421 145 A N 0.834 123.583 122.820 -0.119 0.000 1.940 145 A HA -0.188 4.132 4.320 0.000 0.000 0.219 145 A C 2.050 179.558 177.584 -0.125 0.000 1.176 145 A CA 1.292 53.277 52.037 -0.088 0.000 0.631 145 A CB -0.589 18.381 19.000 -0.050 0.000 0.814 145 A HN 0.350 nan 8.150 nan 0.000 0.446 146 L N -0.326 120.815 121.223 -0.137 0.000 2.056 146 L HA 0.003 4.344 4.340 0.000 0.000 0.207 146 L C 2.659 179.366 176.870 -0.272 0.000 1.078 146 L CA 2.082 56.813 54.840 -0.183 0.000 0.749 146 L CB -0.974 40.977 42.059 -0.180 0.000 0.901 146 L HN 0.340 nan 8.230 nan 0.000 0.433 147 A N -0.309 122.315 122.820 -0.327 0.000 1.883 147 A HA -0.204 4.116 4.320 0.000 0.000 0.217 147 A C 2.271 179.677 177.584 -0.296 0.000 1.186 147 A CA 2.175 53.965 52.037 -0.410 0.000 0.624 147 A CB -0.987 17.506 19.000 -0.845 0.000 0.822 147 A HN 0.506 nan 8.150 nan 0.000 0.444 148 L N -1.520 119.547 121.223 -0.261 0.000 2.083 148 L HA -0.159 4.181 4.340 0.000 0.000 0.209 148 L C 2.770 179.598 176.870 -0.070 0.000 1.083 148 L CA 1.670 56.456 54.840 -0.090 0.000 0.752 148 L CB -0.435 41.609 42.059 -0.024 0.000 0.899 148 L HN 0.394 nan 8.230 nan 0.000 0.433 149 R N -0.411 120.030 120.500 -0.097 0.000 2.120 149 R HA -0.136 4.205 4.340 0.000 0.000 0.234 149 R C 1.992 178.245 176.300 -0.078 0.000 1.123 149 R CA 1.472 57.526 56.100 -0.077 0.000 0.975 149 R CB -0.264 29.984 30.300 -0.087 0.000 0.866 149 R HN 0.387 nan 8.270 nan 0.000 0.446 150 C N -0.229 119.005 119.300 -0.111 0.000 2.613 150 C HA 0.357 4.818 4.460 0.000 0.000 0.273 150 C C 1.255 176.218 174.990 -0.046 0.000 1.304 150 C CA 0.344 59.304 59.018 -0.097 0.000 1.702 150 C CB -0.619 27.026 27.740 -0.158 0.000 1.792 150 C HN 0.797 nan 8.230 nan 0.000 0.588 151 G N 0.437 109.221 108.800 -0.026 0.000 2.131 151 G HA2 0.007 3.967 3.960 0.000 0.000 0.223 151 G HA3 0.007 3.967 3.960 0.000 0.000 0.223 151 G C 0.107 175.034 174.900 0.045 0.000 0.990 151 G CA 0.105 45.214 45.100 0.015 0.000 0.671 151 G HN 0.865 nan 8.290 nan 0.000 0.521 152 A N -0.250 122.592 122.820 0.037 0.000 2.332 152 A HA 0.664 4.984 4.320 0.000 0.000 0.258 152 A C 0.312 178.005 177.584 0.181 0.000 1.087 152 A CA -0.177 51.925 52.037 0.109 0.000 0.802 152 A CB 0.382 19.438 19.000 0.093 0.000 1.042 152 A HN 0.338 nan 8.150 nan 0.000 0.489 153 N N 1.042 119.865 118.700 0.205 0.000 2.392 153 N HA 0.243 4.983 4.740 0.000 0.000 0.283 153 N C -0.429 175.173 175.510 0.153 0.000 1.003 153 N CA -0.428 52.721 53.050 0.164 0.000 0.892 153 N CB 1.784 40.318 38.487 0.078 0.000 1.193 153 N HN 0.721 nan 8.380 nan 0.000 0.487 154 R N 1.555 122.094 120.500 0.066 0.000 2.491 154 R HA 0.066 4.407 4.340 0.000 0.000 0.283 154 R C 0.258 176.413 176.300 -0.242 0.000 1.072 154 R CA 0.477 56.368 56.100 -0.349 0.000 1.048 154 R CB 0.621 30.706 30.300 -0.358 0.000 0.983 154 R HN 0.642 nan 8.270 nan 0.000 0.450 155 E N 1.778 121.798 120.200 -0.301 0.000 2.354 155 E HA 0.015 4.365 4.350 0.000 0.000 0.203 155 E C -0.277 176.237 176.600 -0.144 0.000 0.841 155 E CA 0.045 56.349 56.400 -0.161 0.000 1.046 155 E CB 0.701 30.338 29.700 -0.104 0.000 1.040 155 E HN 0.649 nan 8.360 nan 0.000 0.504 156 Q N 0.739 120.433 119.800 -0.177 0.000 2.666 156 Q HA 0.149 4.489 4.340 0.000 0.000 0.276 156 Q C -1.911 174.021 176.000 -0.114 0.000 0.952 156 Q CA -0.661 55.072 55.803 -0.117 0.000 0.850 156 Q CB 0.983 29.681 28.738 -0.068 0.000 1.512 156 Q HN 0.128 nan 8.270 nan 0.000 0.395 157 L N 2.091 123.270 121.223 -0.073 0.000 2.261 157 L HA 0.765 5.105 4.340 0.000 0.000 0.289 157 L C -1.012 175.852 176.870 -0.010 0.000 1.059 157 L CA 0.238 55.056 54.840 -0.038 0.000 0.816 157 L CB 0.799 42.842 42.059 -0.026 0.000 1.191 157 L HN 0.728 nan 8.230 nan 0.000 0.431 158 A N 8.038 130.867 122.820 0.015 0.000 2.287 158 A HA 0.806 5.126 4.320 0.000 0.000 0.317 158 A C -2.603 175.006 177.584 0.042 0.000 1.220 158 A CA -1.500 50.553 52.037 0.027 0.000 0.835 158 A CB 0.343 19.366 19.000 0.037 0.000 1.180 158 A HN 0.597 nan 8.150 nan 0.000 0.500 159 P HA 0.066 nan 4.420 nan 0.000 0.271 159 P C -0.125 177.183 177.300 0.013 0.000 1.218 159 P CA 0.039 63.147 63.100 0.014 0.000 0.780 159 P CB 0.226 31.929 31.700 0.005 0.000 0.901 160 N N -0.613 118.078 118.700 -0.014 0.000 2.708 160 N HA -0.258 4.483 4.740 0.000 0.000 0.249 160 N C 0.948 176.463 175.510 0.008 0.000 1.097 160 N CA 0.163 53.196 53.050 -0.029 0.000 0.710 160 N CB -0.689 37.790 38.487 -0.014 0.000 1.032 160 N HN 0.408 nan 8.380 nan 0.000 0.551 161 R N 0.887 121.423 120.500 0.059 0.000 2.200 161 R HA 0.107 4.448 4.340 0.000 0.000 0.208 161 R C 0.181 176.644 176.300 0.271 0.000 1.033 161 R CA 1.271 57.467 56.100 0.161 0.000 1.000 161 R CB 0.221 30.642 30.300 0.201 0.000 0.906 161 R HN 0.400 nan 8.270 nan 0.000 0.462 162 F N -2.612 117.379 119.950 0.068 0.000 2.685 162 F HA 0.537 5.064 4.527 0.001 0.000 0.315 162 F C -1.496 174.363 175.800 0.098 0.000 1.126 162 F CA -1.872 56.179 58.000 0.085 0.000 0.950 162 F CB 0.965 40.020 39.000 0.091 0.000 1.360 162 F HN -0.323 nan 8.300 nan 0.000 0.469 163 L N 2.416 123.739 121.223 0.166 0.000 2.295 163 L HA 0.458 4.798 4.340 0.000 0.000 0.285 163 L C -1.484 175.514 176.870 0.215 0.000 1.035 163 L CA -0.909 53.969 54.840 0.063 0.000 0.806 163 L CB 1.520 43.634 42.059 0.092 0.000 1.214 163 L HN 0.751 nan 8.230 nan 0.000 0.426 164 Y N 3.011 123.298 120.300 -0.023 0.000 2.326 164 Y HA 0.532 5.082 4.550 0.000 0.000 0.329 164 Y C 0.450 176.368 175.900 0.030 0.000 0.973 164 Y CA -0.529 57.617 58.100 0.076 0.000 1.162 164 Y CB 1.644 40.171 38.460 0.112 0.000 1.147 164 Y HN 0.745 nan 8.280 nan 0.000 0.456 165 A N 4.002 126.587 122.820 -0.391 0.000 2.846 165 A HA -0.026 4.295 4.320 0.000 0.000 0.287 165 A C 1.575 179.122 177.584 -0.062 0.000 1.469 165 A CA 1.342 53.232 52.037 -0.245 0.000 0.757 165 A CB -2.196 16.691 19.000 -0.189 0.000 1.033 165 A HN 2.429 nan 8.150 nan 0.000 0.516 166 G N -1.931 106.852 108.800 -0.030 0.000 2.186 166 G HA2 -0.277 3.683 3.960 0.000 0.000 0.266 166 G HA3 -0.277 3.683 3.960 0.000 0.000 0.266 166 G C -0.075 174.829 174.900 0.006 0.000 0.982 166 G CA 1.270 46.372 45.100 0.003 0.000 0.670 166 G HN 1.288 nan 8.290 nan 0.000 0.533 167 E N 0.555 120.760 120.200 0.008 0.000 2.207 167 E HA 0.505 4.855 4.350 0.000 0.000 0.270 167 E C -2.631 173.939 176.600 -0.050 0.000 0.927 167 E CA -2.173 54.223 56.400 -0.006 0.000 0.799 167 E CB 2.299 32.004 29.700 0.008 0.000 1.172 167 E HN 0.152 nan 8.360 nan 0.000 0.404 168 P HA 0.310 nan 4.420 nan 0.000 0.286 168 P C -1.329 175.841 177.300 -0.217 0.000 1.261 168 P CA -0.641 62.371 63.100 -0.147 0.000 0.821 168 P CB 1.024 32.676 31.700 -0.080 0.000 1.013 169 K N 0.684 120.840 120.400 -0.408 0.000 2.508 169 K HA 0.705 5.025 4.320 0.000 0.000 0.260 169 K C -0.809 175.625 176.600 -0.277 0.000 0.949 169 K CA -0.956 55.093 56.287 -0.397 0.000 0.834 169 K CB 2.302 34.412 32.500 -0.651 0.000 1.365 169 K HN 0.413 nan 8.250 nan 0.000 0.437 170 A N 1.161 123.937 122.820 -0.073 0.000 2.492 170 A HA 0.520 4.840 4.320 0.000 0.000 0.254 170 A C 0.179 177.889 177.584 0.209 0.000 1.091 170 A CA 0.444 52.510 52.037 0.048 0.000 0.768 170 A CB -0.121 18.902 19.000 0.038 0.000 1.028 170 A HN 0.715 nan 8.150 nan 0.000 0.498 171 G N 1.176 110.141 108.800 0.276 0.000 2.519 171 G HA2 0.565 4.525 3.960 0.000 0.000 0.307 171 G HA3 0.565 4.525 3.960 0.000 0.000 0.307 171 G C -0.635 174.343 174.900 0.129 0.000 1.266 171 G CA -0.785 44.517 45.100 0.336 0.000 0.970 171 G HN 0.704 nan 8.290 nan 0.000 0.481 172 I N 1.191 121.800 120.570 0.066 0.000 2.371 172 I HA 0.193 4.363 4.170 0.000 0.000 0.290 172 I C -0.050 176.025 176.117 -0.069 0.000 1.028 172 I CA -0.626 60.639 61.300 -0.057 0.000 1.345 172 I CB 1.617 39.564 38.000 -0.089 0.000 1.407 172 I HN -0.045 nan 8.210 nan 0.000 0.501 173 V N 7.493 127.313 119.914 -0.156 0.000 2.406 173 V HA 0.319 4.439 4.120 0.000 0.000 0.272 173 V C -0.175 175.764 176.094 -0.258 0.000 1.043 173 V CA -0.231 62.019 62.300 -0.085 0.000 0.915 173 V CB 0.613 32.407 31.823 -0.048 0.000 0.988 173 V HN 0.375 nan 8.190 nan 0.000 0.466 174 F N 2.593 122.540 119.950 -0.005 0.000 2.507 174 F HA 0.688 5.215 4.527 0.000 0.000 0.327 174 F C 0.587 176.388 175.800 0.001 0.000 1.068 174 F CA -0.420 57.581 58.000 0.002 0.000 0.965 174 F CB 2.196 41.203 39.000 0.012 0.000 1.192 174 F HN 0.513 nan 8.300 nan 0.000 0.476 175 S N 2.075 117.884 115.700 0.182 0.000 2.600 175 S HA 0.910 5.380 4.470 0.000 0.000 0.300 175 S C -1.316 173.366 174.600 0.137 0.000 1.087 175 S CA -0.777 57.493 58.200 0.117 0.000 0.965 175 S CB 1.772 65.006 63.200 0.057 0.000 1.089 175 S HN 0.558 nan 8.310 nan 0.000 0.496 176 L N 2.167 123.482 121.223 0.153 0.000 2.408 176 L HA 0.702 5.042 4.340 0.000 0.000 0.268 176 L C -0.534 176.533 176.870 0.329 0.000 0.986 176 L CA -0.788 54.192 54.840 0.233 0.000 0.820 176 L CB 1.881 44.090 42.059 0.249 0.000 1.303 176 L HN 0.884 nan 8.230 nan 0.000 0.411 177 I N -0.507 120.168 120.570 0.176 0.000 2.892 177 I HA 0.778 4.948 4.170 0.000 0.000 0.306 177 I C -2.505 173.343 176.117 -0.448 0.000 1.078 177 I CA -2.213 59.040 61.300 -0.080 0.000 1.032 177 I CB 1.902 39.853 38.000 -0.081 0.000 1.229 177 I HN 0.311 nan 8.210 nan 0.000 0.435 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 62.562 63.100 -0.896 0.000 0.800 178 P CB 0.000 31.194 31.700 -0.843 0.000 0.726