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 3ciu_1_B DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.274 176.300 -0.044 0.000 1.140 2 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 2 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 3 L N 0.969 122.159 121.223 -0.055 0.000 2.476 3 L HA 0.430 4.767 4.340 -0.004 0.000 0.264 3 L C 0.859 177.703 176.870 -0.043 0.000 1.224 3 L CA 0.028 54.835 54.840 -0.056 0.000 0.821 3 L CB 0.332 42.345 42.059 -0.077 0.000 1.101 3 L HN 0.929 nan 8.230 nan 0.000 0.488 4 T N -1.840 112.691 114.554 -0.038 0.000 2.990 4 T HA 0.444 4.791 4.350 -0.004 0.000 0.296 4 T C 0.953 175.636 174.700 -0.030 0.000 1.189 4 T CA -0.019 62.063 62.100 -0.030 0.000 0.938 4 T CB 0.616 69.470 68.868 -0.024 0.000 1.994 4 T HN 0.561 nan 8.240 nan 0.000 0.584 5 A N 0.263 123.070 122.820 -0.023 0.000 1.861 5 A HA 0.329 4.646 4.320 -0.004 0.000 0.212 5 A C 2.621 180.196 177.584 -0.015 0.000 1.199 5 A CA 1.435 53.460 52.037 -0.019 0.000 0.613 5 A CB -1.695 17.296 19.000 -0.014 0.000 0.846 5 A HN 1.019 nan 8.150 nan 0.000 0.446 6 E N 0.591 120.783 120.200 -0.013 0.000 2.072 6 E HA -0.216 4.132 4.350 -0.004 0.000 0.191 6 E C 1.728 178.322 176.600 -0.011 0.000 0.985 6 E CA 1.521 57.916 56.400 -0.008 0.000 0.801 6 E CB -0.816 28.879 29.700 -0.008 0.000 0.750 6 E HN 0.825 nan 8.360 nan 0.000 0.452 7 E N -0.229 119.958 120.200 -0.022 0.000 2.077 7 E HA -0.146 4.201 4.350 -0.004 0.000 0.193 7 E C 2.329 178.903 176.600 -0.044 0.000 0.989 7 E CA 1.322 57.702 56.400 -0.034 0.000 0.800 7 E CB -0.075 29.599 29.700 -0.045 0.000 0.746 7 E HN 0.446 nan 8.360 nan 0.000 0.452 8 K N 0.600 120.974 120.400 -0.044 0.000 2.057 8 K HA -0.090 4.228 4.320 -0.004 0.000 0.206 8 K C 2.166 178.753 176.600 -0.022 0.000 1.050 8 K CA 1.011 57.267 56.287 -0.052 0.000 0.935 8 K CB -0.065 32.407 32.500 -0.048 0.000 0.715 8 K HN 0.069 nan 8.250 nan 0.000 0.439 9 A N 0.821 123.639 122.820 -0.003 0.000 1.933 9 A HA -0.085 4.232 4.320 -0.004 0.000 0.218 9 A C 2.197 179.812 177.584 0.053 0.000 1.175 9 A CA 1.837 53.887 52.037 0.021 0.000 0.628 9 A CB -0.525 18.486 19.000 0.018 0.000 0.814 9 A HN 0.444 nan 8.150 nan 0.000 0.444 10 A N -0.985 121.868 122.820 0.054 0.000 1.975 10 A HA 0.185 4.503 4.320 -0.004 0.000 0.215 10 A C 2.108 179.795 177.584 0.172 0.000 1.170 10 A CA 1.236 53.332 52.037 0.099 0.000 0.656 10 A CB -0.568 18.473 19.000 0.069 0.000 0.821 10 A HN 0.304 nan 8.150 nan 0.000 0.449 11 V N 0.118 120.094 119.914 0.102 0.000 2.515 11 V HA -0.189 3.928 4.120 -0.004 0.000 0.250 11 V C 2.688 178.914 176.094 0.221 0.000 1.058 11 V CA 2.429 64.785 62.300 0.094 0.000 1.064 11 V CB -0.874 30.794 31.823 -0.258 0.000 0.675 11 V HN 0.630 nan 8.190 nan 0.000 0.461 12 T N 0.166 114.806 114.554 0.144 0.000 2.812 12 T HA -0.060 4.287 4.350 -0.004 0.000 0.264 12 T C 2.096 176.939 174.700 0.239 0.000 1.042 12 T CA 1.321 63.526 62.100 0.176 0.000 1.140 12 T CB -0.368 68.553 68.868 0.089 0.000 0.870 12 T HN 0.543 nan 8.240 nan 0.000 0.445 13 A N 1.481 124.425 122.820 0.206 0.000 1.883 13 A HA -0.069 4.248 4.320 -0.004 0.000 0.217 13 A C 2.037 179.758 177.584 0.229 0.000 1.186 13 A CA 1.576 53.726 52.037 0.187 0.000 0.624 13 A CB -1.054 18.041 19.000 0.158 0.000 0.822 13 A HN 0.483 nan 8.150 nan 0.000 0.444 14 F N -0.927 119.130 119.950 0.178 0.000 2.186 14 F HA -0.159 4.366 4.527 -0.004 0.000 0.299 14 F C 2.151 178.024 175.800 0.123 0.000 1.090 14 F CA 1.534 59.610 58.000 0.127 0.000 1.307 14 F CB -0.358 38.754 39.000 0.187 0.000 1.019 14 F HN 0.531 nan 8.300 nan 0.000 0.489 15 W N 1.560 122.864 121.300 0.007 0.000 2.392 15 W HA -0.100 4.557 4.660 -0.005 0.000 0.279 15 W C 2.111 178.543 176.519 -0.144 0.000 1.225 15 W CA 1.349 58.644 57.345 -0.085 0.000 1.233 15 W CB -0.736 28.840 29.460 0.194 0.000 1.122 15 W HN 0.202 nan 8.180 nan 0.000 0.561 16 G N 0.933 109.738 108.800 0.008 0.000 2.432 16 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.219 16 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.219 16 G C 1.468 176.268 174.900 -0.167 0.000 1.135 16 G CA 0.825 45.896 45.100 -0.047 0.000 0.767 16 G HN 0.261 nan 8.290 nan 0.000 0.550 17 K N -0.195 120.056 120.400 -0.248 0.000 2.459 17 K HA 0.182 4.499 4.320 -0.004 0.000 0.193 17 K C 0.283 176.762 176.600 -0.201 0.000 1.030 17 K CA -0.303 55.877 56.287 -0.178 0.000 1.026 17 K CB 0.529 32.976 32.500 -0.089 0.000 0.809 17 K HN 0.153 nan 8.250 nan 0.000 0.504 18 V N 3.120 122.732 119.914 -0.503 0.000 2.555 18 V HA 0.004 4.121 4.120 -0.004 0.000 0.286 18 V C -0.133 175.716 176.094 -0.409 0.000 1.044 18 V CA -0.515 61.452 62.300 -0.555 0.000 1.026 18 V CB 0.746 31.864 31.823 -1.174 0.000 0.981 18 V HN 0.207 nan 8.190 nan 0.000 0.480 19 K N 4.631 124.871 120.400 -0.266 0.000 2.231 19 K HA 0.376 4.694 4.320 -0.004 0.000 0.275 19 K C 0.482 176.965 176.600 -0.196 0.000 1.105 19 K CA -0.442 55.726 56.287 -0.198 0.000 0.931 19 K CB 0.642 33.056 32.500 -0.142 0.000 1.296 19 K HN 0.250 nan 8.250 nan 0.000 0.446 20 V N 1.795 121.599 119.914 -0.183 0.000 2.278 20 V HA -0.376 3.741 4.120 -0.004 0.000 0.251 20 V C 1.110 177.167 176.094 -0.062 0.000 1.062 20 V CA 2.316 64.548 62.300 -0.113 0.000 1.038 20 V CB -0.517 31.286 31.823 -0.032 0.000 0.646 20 V HN 0.739 nan 8.190 nan 0.000 0.447 21 D N -0.503 119.865 120.400 -0.053 0.000 2.092 21 D HA -0.160 4.477 4.640 -0.004 0.000 0.193 21 D C 2.311 178.586 176.300 -0.041 0.000 0.994 21 D CA 1.511 55.491 54.000 -0.033 0.000 0.828 21 D CB -0.251 40.530 40.800 -0.032 0.000 0.963 21 D HN 0.374 nan 8.370 nan 0.000 0.450 22 E N -0.541 119.620 120.200 -0.065 0.000 2.158 22 E HA -0.054 4.293 4.350 -0.004 0.000 0.191 22 E C 2.130 178.688 176.600 -0.069 0.000 0.982 22 E CA 0.319 56.679 56.400 -0.067 0.000 0.823 22 E CB -0.254 29.395 29.700 -0.086 0.000 0.766 22 E HN 0.187 nan 8.360 nan 0.000 0.468 23 V N 0.025 119.887 119.914 -0.087 0.000 2.591 23 V HA 0.045 4.162 4.120 -0.004 0.000 0.249 23 V C 2.632 178.696 176.094 -0.050 0.000 1.053 23 V CA 1.616 63.864 62.300 -0.088 0.000 1.068 23 V CB -0.744 30.993 31.823 -0.143 0.000 0.689 23 V HN 0.540 nan 8.190 nan 0.000 0.462 24 G N 0.401 109.185 108.800 -0.027 0.000 2.402 24 G HA2 -0.133 3.824 3.960 -0.004 0.000 0.216 24 G HA3 -0.133 3.824 3.960 -0.004 0.000 0.216 24 G C 1.628 176.537 174.900 0.015 0.000 1.162 24 G CA 0.915 46.022 45.100 0.012 0.000 0.777 24 G HN 0.556 nan 8.290 nan 0.000 0.539 25 G N 0.233 109.036 108.800 0.006 0.000 2.402 25 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.216 25 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.216 25 G C 1.535 176.430 174.900 -0.010 0.000 1.162 25 G CA 1.122 46.227 45.100 0.009 0.000 0.777 25 G HN 0.514 nan 8.290 nan 0.000 0.539 26 E N 0.430 120.617 120.200 -0.023 0.000 2.077 26 E HA -0.050 4.297 4.350 -0.004 0.000 0.193 26 E C 2.781 179.364 176.600 -0.028 0.000 0.989 26 E CA 0.928 57.309 56.400 -0.031 0.000 0.800 26 E CB -0.188 29.487 29.700 -0.042 0.000 0.746 26 E HN 0.332 nan 8.360 nan 0.000 0.452 27 A N 1.396 124.204 122.820 -0.021 0.000 1.858 27 A HA -0.154 4.163 4.320 -0.004 0.000 0.216 27 A C 2.229 179.810 177.584 -0.006 0.000 1.190 27 A CA 1.067 53.099 52.037 -0.009 0.000 0.617 27 A CB -0.764 18.234 19.000 -0.003 0.000 0.827 27 A HN 0.392 nan 8.150 nan 0.000 0.443 28 L N -0.725 120.492 121.223 -0.011 0.000 2.056 28 L HA -0.092 4.245 4.340 -0.004 0.000 0.207 28 L C 2.624 179.433 176.870 -0.101 0.000 1.078 28 L CA 1.248 56.057 54.840 -0.052 0.000 0.749 28 L CB -0.658 41.371 42.059 -0.051 0.000 0.901 28 L HN 0.487 nan 8.230 nan 0.000 0.433 29 G N -0.436 108.321 108.800 -0.071 0.000 2.480 29 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.216 29 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.216 29 G C 1.610 176.467 174.900 -0.072 0.000 1.200 29 G CA 0.673 45.730 45.100 -0.072 0.000 0.782 29 G HN 0.299 nan 8.290 nan 0.000 0.554 30 R N -0.507 119.960 120.500 -0.055 0.000 2.127 30 R HA -0.009 4.329 4.340 -0.004 0.000 0.238 30 R C 2.513 178.778 176.300 -0.059 0.000 1.134 30 R CA 0.988 57.052 56.100 -0.060 0.000 0.975 30 R CB -0.418 29.857 30.300 -0.042 0.000 0.865 30 R HN 0.383 nan 8.270 nan 0.000 0.447 31 L N 0.812 122.022 121.223 -0.020 0.000 2.046 31 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 31 L C 1.826 178.666 176.870 -0.050 0.000 1.077 31 L CA 1.661 56.522 54.840 0.035 0.000 0.747 31 L CB -0.107 41.962 42.059 0.017 0.000 0.896 31 L HN 0.121 nan 8.230 nan 0.000 0.432 32 L N -2.074 119.087 121.223 -0.104 0.000 2.240 32 L HA -0.085 4.253 4.340 -0.004 0.000 0.211 32 L C 2.204 179.003 176.870 -0.118 0.000 1.106 32 L CA 0.275 55.044 54.840 -0.119 0.000 0.793 32 L CB -0.389 41.592 42.059 -0.129 0.000 0.927 32 L HN 0.096 nan 8.230 nan 0.000 0.446 33 V N -1.057 118.785 119.914 -0.120 0.000 2.331 33 V HA -0.142 3.976 4.120 -0.004 0.000 0.242 33 V C 2.284 178.264 176.094 -0.190 0.000 1.034 33 V CA 1.163 63.390 62.300 -0.122 0.000 1.027 33 V CB 0.127 31.891 31.823 -0.098 0.000 0.667 33 V HN 0.145 nan 8.190 nan 0.000 0.457 34 V N -1.449 118.292 119.914 -0.288 0.000 2.379 34 V HA -0.107 4.010 4.120 -0.004 0.000 0.245 34 V C 0.723 176.363 176.094 -0.757 0.000 1.044 34 V CA 1.258 63.238 62.300 -0.533 0.000 1.036 34 V CB -0.602 30.803 31.823 -0.696 0.000 0.664 34 V HN 0.587 nan 8.190 nan 0.000 0.453 35 Y N 0.643 120.729 120.300 -0.356 0.000 2.842 35 Y HA 0.423 4.970 4.550 -0.005 0.000 0.334 35 Y C -1.991 173.460 175.900 -0.749 0.000 1.019 35 Y CA -2.773 54.850 58.100 -0.795 0.000 1.258 35 Y CB 0.704 38.483 38.460 -1.134 0.000 1.106 35 Y HN 0.141 nan 8.280 nan 0.000 0.545 36 P HA -0.052 nan 4.420 nan 0.000 0.249 36 P C 0.839 178.163 177.300 0.039 0.000 1.229 36 P CA 0.504 63.548 63.100 -0.093 0.000 0.788 36 P CB -0.126 31.574 31.700 0.000 0.000 1.072 37 W N 0.600 121.986 121.300 0.143 0.000 2.800 37 W HA 0.042 4.702 4.660 0.001 0.000 0.249 37 W C 1.226 177.885 176.519 0.233 0.000 1.294 37 W CA 1.278 58.713 57.345 0.151 0.000 1.402 37 W CB -2.076 27.463 29.460 0.131 0.000 1.126 37 W HN -0.087 nan 8.180 nan 0.000 0.652 38 T N -1.993 112.507 114.554 -0.090 0.000 3.113 38 T HA -0.020 4.328 4.350 -0.004 0.000 0.256 38 T C 1.441 176.342 174.700 0.335 0.000 1.131 38 T CA 0.957 63.136 62.100 0.131 0.000 1.074 38 T CB -0.342 68.444 68.868 -0.137 0.000 0.944 38 T HN 0.436 nan 8.240 nan 0.000 0.516 39 Q N 0.427 120.357 119.800 0.217 0.000 2.297 39 Q HA 0.102 4.440 4.340 -0.004 0.000 0.204 39 Q C 2.432 178.560 176.000 0.213 0.000 0.962 39 Q CA 0.541 56.466 55.803 0.204 0.000 0.879 39 Q CB -0.141 28.659 28.738 0.105 0.000 0.947 39 Q HN 0.534 nan 8.270 nan 0.000 0.462 40 R N 0.257 120.871 120.500 0.191 0.000 2.120 40 R HA -0.127 4.210 4.340 -0.004 0.000 0.234 40 R C 1.343 177.585 176.300 -0.098 0.000 1.123 40 R CA 1.128 57.239 56.100 0.019 0.000 0.975 40 R CB -0.034 30.223 30.300 -0.072 0.000 0.866 40 R HN 0.182 nan 8.270 nan 0.000 0.446 41 F N -0.758 119.159 119.950 -0.055 0.000 2.502 41 F HA -0.022 4.502 4.527 -0.006 0.000 0.298 41 F C 0.630 176.052 175.800 -0.629 0.000 1.111 41 F CA 0.773 58.584 58.000 -0.316 0.000 1.445 41 F CB 0.207 38.971 39.000 -0.393 0.000 1.081 41 F HN -0.056 nan 8.300 nan 0.000 0.558 42 F N -0.638 119.289 119.950 -0.038 0.000 2.879 42 F HA 0.237 4.761 4.527 -0.005 0.000 0.354 42 F C 1.296 177.068 175.800 -0.048 0.000 1.291 42 F CA -0.597 57.238 58.000 -0.275 0.000 1.238 42 F CB -0.511 38.085 39.000 -0.673 0.000 1.005 42 F HN -0.095 nan 8.300 nan 0.000 0.508 43 E N 0.272 120.541 120.200 0.115 0.000 2.153 43 E HA -0.175 4.172 4.350 -0.004 0.000 0.194 43 E C 2.162 178.872 176.600 0.183 0.000 0.988 43 E CA 1.622 58.096 56.400 0.123 0.000 0.811 43 E CB 0.031 29.764 29.700 0.054 0.000 0.746 43 E HN 0.414 nan 8.360 nan 0.000 0.466 44 S N 0.068 115.912 115.700 0.241 0.000 2.507 44 S HA -0.075 4.392 4.470 -0.004 0.000 0.235 44 S C 1.431 176.226 174.600 0.324 0.000 0.988 44 S CA 0.346 58.697 58.200 0.250 0.000 0.944 44 S CB -0.230 63.106 63.200 0.228 0.000 0.762 44 S HN 0.102 nan 8.310 nan 0.000 0.526 45 F N 2.574 122.586 119.950 0.102 0.000 2.748 45 F HA 0.373 4.898 4.527 -0.004 0.000 0.299 45 F C 1.999 177.836 175.800 0.061 0.000 1.154 45 F CA -0.123 57.934 58.000 0.095 0.000 1.446 45 F CB -0.398 38.680 39.000 0.130 0.000 1.112 45 F HN 0.506 nan 8.300 nan 0.000 0.584 46 G N -0.374 108.549 108.800 0.205 0.000 2.680 46 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.222 46 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.222 46 G C -0.968 173.993 174.900 0.101 0.000 1.460 46 G CA -0.171 44.998 45.100 0.115 0.000 1.275 46 G HN 0.202 nan 8.290 nan 0.000 0.506 47 D N 0.969 121.421 120.400 0.087 0.000 2.217 47 D HA 0.718 5.355 4.640 -0.004 0.000 0.243 47 D C 0.658 176.999 176.300 0.067 0.000 1.054 47 D CA -0.442 53.597 54.000 0.065 0.000 0.838 47 D CB 1.215 42.042 40.800 0.045 0.000 1.162 47 D HN 0.421 nan 8.370 nan 0.000 0.472 48 L N 2.684 123.941 121.223 0.057 0.000 3.429 48 L HA 0.124 4.461 4.340 -0.004 0.000 0.311 48 L C 1.796 178.685 176.870 0.031 0.000 1.274 48 L CA -0.162 54.705 54.840 0.046 0.000 1.037 48 L CB 0.299 42.393 42.059 0.057 0.000 1.433 48 L HN 0.382 nan 8.230 nan 0.000 0.614 49 S N -0.494 115.223 115.700 0.028 0.000 2.354 49 S HA -0.078 4.389 4.470 -0.004 0.000 0.219 49 S C 1.131 175.739 174.600 0.013 0.000 1.035 49 S CA 1.382 59.595 58.200 0.022 0.000 1.037 49 S CB -0.713 62.499 63.200 0.020 0.000 0.956 49 S HN 0.451 nan 8.310 nan 0.000 0.428 50 T N -1.575 112.984 114.554 0.009 0.000 2.952 50 T HA 0.828 5.176 4.350 -0.004 0.000 0.286 50 T C 1.148 175.845 174.700 -0.005 0.000 1.024 50 T CA -0.436 61.664 62.100 0.001 0.000 1.029 50 T CB 1.525 70.393 68.868 0.000 0.000 1.094 50 T HN 0.349 nan 8.240 nan 0.000 0.515 51 A N 0.437 123.249 122.820 -0.013 0.000 2.019 51 A HA -0.060 4.257 4.320 -0.004 0.000 0.219 51 A C 1.913 179.486 177.584 -0.018 0.000 1.164 51 A CA 1.320 53.344 52.037 -0.022 0.000 0.644 51 A CB -0.813 18.169 19.000 -0.031 0.000 0.805 51 A HN 0.913 nan 8.150 nan 0.000 0.449 52 D N 0.040 120.433 120.400 -0.012 0.000 2.149 52 D HA -0.005 4.632 4.640 -0.004 0.000 0.201 52 D C 2.208 178.506 176.300 -0.004 0.000 0.972 52 D CA 1.279 55.273 54.000 -0.010 0.000 0.835 52 D CB -0.179 40.616 40.800 -0.008 0.000 0.966 52 D HN 0.451 nan 8.370 nan 0.000 0.476 53 A N 0.912 123.733 122.820 0.001 0.000 1.969 53 A HA -0.082 4.236 4.320 -0.004 0.000 0.218 53 A C 2.520 180.112 177.584 0.014 0.000 1.169 53 A CA 0.793 52.836 52.037 0.010 0.000 0.635 53 A CB -0.539 18.470 19.000 0.015 0.000 0.810 53 A HN 0.092 nan 8.150 nan 0.000 0.445 54 V N -0.181 119.736 119.914 0.005 0.000 2.270 54 V HA -0.230 3.887 4.120 -0.004 0.000 0.245 54 V C 2.478 178.570 176.094 -0.004 0.000 1.043 54 V CA 1.833 64.133 62.300 0.000 0.000 1.014 54 V CB -0.582 31.229 31.823 -0.020 0.000 0.645 54 V HN 0.494 nan 8.190 nan 0.000 0.447 55 M N 0.233 119.826 119.600 -0.012 0.000 2.632 55 M HA -0.007 4.470 4.480 -0.004 0.000 0.256 55 M C 1.135 177.432 176.300 -0.006 0.000 1.080 55 M CA 1.093 56.384 55.300 -0.015 0.000 1.084 55 M CB -1.031 31.556 32.600 -0.022 0.000 1.439 55 M HN 0.415 nan 8.290 nan 0.000 0.509 56 N N -0.152 118.549 118.700 0.002 0.000 2.171 56 N HA 0.037 4.775 4.740 -0.004 0.000 0.212 56 N C 0.133 175.653 175.510 0.016 0.000 1.184 56 N CA -0.007 53.047 53.050 0.005 0.000 0.888 56 N CB 0.351 38.839 38.487 0.001 0.000 1.038 56 N HN 0.272 nan 8.380 nan 0.000 0.517 57 N N 2.747 121.464 118.700 0.028 0.000 2.438 57 N HA 0.043 4.781 4.740 -0.004 0.000 0.267 57 N C -1.694 173.845 175.510 0.048 0.000 1.222 57 N CA -1.029 52.049 53.050 0.047 0.000 0.930 57 N CB 1.662 40.197 38.487 0.081 0.000 1.083 57 N HN -0.022 nan 8.380 nan 0.000 0.476 58 P HA -0.104 nan 4.420 nan 0.000 0.216 58 P C 0.885 178.187 177.300 0.003 0.000 1.150 58 P CA 1.457 64.564 63.100 0.011 0.000 0.837 58 P CB 0.391 32.087 31.700 -0.007 0.000 0.786 59 K N -0.668 119.713 120.400 -0.033 0.000 2.057 59 K HA -0.052 4.265 4.320 -0.004 0.000 0.206 59 K C 1.980 178.630 176.600 0.083 0.000 1.050 59 K CA 1.021 57.202 56.287 -0.176 0.000 0.935 59 K CB -0.774 31.398 32.500 -0.545 0.000 0.715 59 K HN -0.025 nan 8.250 nan 0.000 0.439 60 V N 1.995 122.093 119.914 0.306 0.000 2.255 60 V HA -0.291 3.826 4.120 -0.004 0.000 0.247 60 V C 1.995 178.213 176.094 0.207 0.000 1.051 60 V CA 1.840 64.341 62.300 0.335 0.000 1.018 60 V CB -0.351 31.558 31.823 0.143 0.000 0.641 60 V HN 0.304 nan 8.190 nan 0.000 0.445 61 K N 0.234 120.706 120.400 0.120 0.000 2.097 61 K HA -0.046 4.271 4.320 -0.004 0.000 0.205 61 K C 2.241 178.895 176.600 0.090 0.000 1.050 61 K CA 1.352 57.685 56.287 0.078 0.000 0.938 61 K CB -0.405 32.119 32.500 0.040 0.000 0.718 61 K HN 0.469 nan 8.250 nan 0.000 0.442 62 A N 0.656 123.535 122.820 0.098 0.000 1.969 62 A HA -0.193 4.124 4.320 -0.004 0.000 0.218 62 A C 1.893 179.565 177.584 0.147 0.000 1.169 62 A CA 1.589 53.678 52.037 0.087 0.000 0.635 62 A CB -0.560 18.469 19.000 0.047 0.000 0.810 62 A HN 0.368 nan 8.150 nan 0.000 0.445 63 H N -0.861 118.298 119.070 0.148 0.000 2.448 63 H HA 0.133 4.687 4.556 -0.005 0.000 0.292 63 H C 2.109 177.544 175.328 0.179 0.000 1.035 63 H CA 1.335 57.519 56.048 0.226 0.000 1.349 63 H CB -0.293 29.746 29.762 0.462 0.000 1.425 63 H HN 0.335 nan 8.280 nan 0.000 0.539 64 G N 0.833 109.734 108.800 0.168 0.000 2.432 64 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.219 64 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.219 64 G C 1.729 176.658 174.900 0.048 0.000 1.135 64 G CA 0.489 45.641 45.100 0.087 0.000 0.767 64 G HN 0.255 nan 8.290 nan 0.000 0.550 65 K N 0.821 121.247 120.400 0.043 0.000 2.097 65 K HA -0.064 4.254 4.320 -0.004 0.000 0.206 65 K C 2.442 179.063 176.600 0.034 0.000 1.049 65 K CA 1.183 57.491 56.287 0.036 0.000 0.933 65 K CB -0.199 32.320 32.500 0.031 0.000 0.717 65 K HN 0.290 nan 8.250 nan 0.000 0.442 66 K N 0.058 120.450 120.400 -0.014 0.000 2.057 66 K HA -0.058 4.259 4.320 -0.004 0.000 0.206 66 K C 2.036 178.637 176.600 0.000 0.000 1.050 66 K CA 1.100 57.366 56.287 -0.035 0.000 0.935 66 K CB -0.000 32.428 32.500 -0.120 0.000 0.715 66 K HN -0.072 nan 8.250 nan 0.000 0.439 67 V N 1.699 121.606 119.914 -0.013 0.000 2.427 67 V HA -0.188 3.929 4.120 -0.004 0.000 0.248 67 V C 2.127 178.379 176.094 0.264 0.000 1.051 67 V CA 1.230 63.605 62.300 0.126 0.000 1.048 67 V CB -0.377 31.536 31.823 0.150 0.000 0.666 67 V HN 0.307 nan 8.190 nan 0.000 0.456 68 L N -0.130 121.228 121.223 0.224 0.000 2.217 68 L HA -0.087 4.250 4.340 -0.004 0.000 0.211 68 L C 2.174 179.249 176.870 0.341 0.000 1.107 68 L CA 1.708 56.735 54.840 0.312 0.000 0.783 68 L CB -1.076 41.103 42.059 0.200 0.000 0.919 68 L HN 0.382 nan 8.230 nan 0.000 0.442 69 D N -0.641 119.887 120.400 0.213 0.000 2.183 69 D HA -0.112 4.526 4.640 -0.004 0.000 0.203 69 D C 2.286 178.674 176.300 0.147 0.000 0.969 69 D CA 1.383 55.485 54.000 0.170 0.000 0.842 69 D CB 0.246 41.103 40.800 0.094 0.000 0.957 69 D HN 0.336 nan 8.370 nan 0.000 0.484 70 S N -0.631 115.155 115.700 0.143 0.000 2.428 70 S HA -0.089 4.378 4.470 -0.004 0.000 0.230 70 S C 1.933 176.613 174.600 0.133 0.000 1.014 70 S CA 0.192 58.423 58.200 0.051 0.000 0.957 70 S CB -0.478 62.765 63.200 0.072 0.000 0.784 70 S HN 0.094 nan 8.310 nan 0.000 0.499 71 F N 2.418 122.489 119.950 0.201 0.000 2.234 71 F HA 0.167 4.691 4.527 -0.005 0.000 0.296 71 F C 2.665 178.506 175.800 0.068 0.000 1.089 71 F CA 0.899 59.028 58.000 0.214 0.000 1.343 71 F CB -0.442 38.681 39.000 0.206 0.000 1.040 71 F HN 0.163 nan 8.300 nan 0.000 0.498 72 S N -0.051 115.885 115.700 0.394 0.000 2.368 72 S HA -0.215 4.252 4.470 -0.004 0.000 0.225 72 S C 1.796 176.484 174.600 0.145 0.000 1.030 72 S CA 1.432 59.822 58.200 0.317 0.000 0.999 72 S CB -0.535 62.947 63.200 0.469 0.000 0.844 72 S HN 0.409 nan 8.310 nan 0.000 0.459 73 N N 1.414 120.172 118.700 0.097 0.000 2.084 73 N HA -0.061 4.676 4.740 -0.004 0.000 0.190 73 N C 1.740 177.260 175.510 0.016 0.000 1.030 73 N CA 1.576 54.642 53.050 0.027 0.000 0.849 73 N CB -0.745 37.683 38.487 -0.098 0.000 1.012 73 N HN 0.344 nan 8.380 nan 0.000 0.423 74 G N -0.183 108.570 108.800 -0.078 0.000 2.470 74 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.220 74 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.220 74 G C 1.375 176.307 174.900 0.052 0.000 1.121 74 G CA 0.424 45.529 45.100 0.009 0.000 0.766 74 G HN 0.240 nan 8.290 nan 0.000 0.553 75 M N 0.138 119.728 119.600 -0.017 0.000 2.319 75 M HA 0.057 4.535 4.480 -0.004 0.000 0.265 75 M C 2.154 178.421 176.300 -0.055 0.000 1.068 75 M CA 1.008 56.241 55.300 -0.111 0.000 1.118 75 M CB -0.349 32.061 32.600 -0.317 0.000 1.395 75 M HN 0.234 nan 8.290 nan 0.000 0.435 76 K N -1.020 119.390 120.400 0.017 0.000 2.365 76 K HA -0.012 4.305 4.320 -0.004 0.000 0.197 76 K C 0.552 177.031 176.600 -0.201 0.000 1.042 76 K CA 0.635 56.890 56.287 -0.053 0.000 0.987 76 K CB 0.186 32.675 32.500 -0.019 0.000 0.779 76 K HN 0.465 nan 8.250 nan 0.000 0.484 77 H N 0.421 119.456 119.070 -0.058 0.000 2.502 77 H HA 0.163 4.716 4.556 -0.004 0.000 0.268 77 H C 0.908 176.206 175.328 -0.050 0.000 1.177 77 H CA -0.126 55.889 56.048 -0.056 0.000 0.961 77 H CB 0.345 30.064 29.762 -0.071 0.000 1.737 77 H HN 0.044 nan 8.280 nan 0.000 0.569 78 L N 0.844 122.070 121.223 0.005 0.000 2.362 78 L HA -0.164 4.173 4.340 -0.004 0.000 0.219 78 L C 2.299 179.155 176.870 -0.023 0.000 1.134 78 L CA 1.045 55.871 54.840 -0.023 0.000 0.807 78 L CB -0.083 41.938 42.059 -0.065 0.000 0.927 78 L HN 0.436 nan 8.230 nan 0.000 0.447 79 D N -0.708 119.681 120.400 -0.018 0.000 2.264 79 D HA -0.177 4.460 4.640 -0.004 0.000 0.208 79 D C 0.353 176.649 176.300 -0.008 0.000 0.966 79 D CA 0.759 54.748 54.000 -0.018 0.000 0.864 79 D CB -0.017 40.770 40.800 -0.023 0.000 0.933 79 D HN 0.320 nan 8.370 nan 0.000 0.499 80 D N -0.744 119.664 120.400 0.012 0.000 2.337 80 D HA 0.190 4.827 4.640 -0.004 0.000 0.238 80 D C 0.439 176.748 176.300 0.016 0.000 1.331 80 D CA -0.431 53.572 54.000 0.004 0.000 0.967 80 D CB 0.656 41.462 40.800 0.010 0.000 1.382 80 D HN -0.092 nan 8.370 nan 0.000 0.549 81 L N 2.471 123.695 121.223 0.003 0.000 2.416 81 L HA 0.144 4.482 4.340 -0.004 0.000 0.216 81 L C 2.451 179.347 176.870 0.043 0.000 1.098 81 L CA 0.100 54.977 54.840 0.062 0.000 0.840 81 L CB -0.129 41.934 42.059 0.007 0.000 0.981 81 L HN 0.353 nan 8.230 nan 0.000 0.462 82 K N 1.066 121.419 120.400 -0.079 0.000 2.057 82 K HA -0.141 4.177 4.320 -0.004 0.000 0.207 82 K C 1.792 178.334 176.600 -0.097 0.000 1.049 82 K CA 1.805 57.983 56.287 -0.182 0.000 0.931 82 K CB -0.244 32.056 32.500 -0.333 0.000 0.714 82 K HN 0.320 nan 8.250 nan 0.000 0.440 83 G N -0.304 108.454 108.800 -0.070 0.000 2.494 83 G HA2 -0.106 3.851 3.960 -0.004 0.000 0.216 83 G HA3 -0.106 3.851 3.960 -0.004 0.000 0.216 83 G C 1.368 176.205 174.900 -0.105 0.000 1.140 83 G CA 0.822 45.882 45.100 -0.067 0.000 0.801 83 G HN 0.365 nan 8.290 nan 0.000 0.536 84 T N 0.776 115.250 114.554 -0.133 0.000 2.812 84 T HA 0.015 4.363 4.350 -0.004 0.000 0.264 84 T C 1.407 175.867 174.700 -0.400 0.000 1.042 84 T CA 0.517 62.429 62.100 -0.314 0.000 1.140 84 T CB -0.228 68.411 68.868 -0.382 0.000 0.870 84 T HN 0.210 nan 8.240 nan 0.000 0.445 85 F N 0.981 120.831 119.950 -0.166 0.000 2.660 85 F HA 0.529 5.054 4.527 -0.004 0.000 0.297 85 F C 1.941 177.676 175.800 -0.108 0.000 1.132 85 F CA -0.729 57.179 58.000 -0.153 0.000 1.372 85 F CB -0.350 38.526 39.000 -0.205 0.000 1.003 85 F HN 0.107 nan 8.300 nan 0.000 0.524 86 A N 0.306 123.133 122.820 0.011 0.000 1.898 86 A HA -0.042 4.275 4.320 -0.004 0.000 0.216 86 A C 2.456 180.050 177.584 0.017 0.000 1.181 86 A CA 1.716 53.760 52.037 0.011 0.000 0.620 86 A CB -0.868 18.122 19.000 -0.018 0.000 0.819 86 A HN 0.343 nan 8.150 nan 0.000 0.442 87 A N -0.097 122.716 122.820 -0.012 0.000 1.841 87 A HA -0.027 4.290 4.320 -0.004 0.000 0.214 87 A C 2.142 179.749 177.584 0.038 0.000 1.195 87 A CA 1.489 53.523 52.037 -0.005 0.000 0.611 87 A CB -0.754 18.224 19.000 -0.037 0.000 0.835 87 A HN 0.449 nan 8.150 nan 0.000 0.443 88 L N -0.359 120.907 121.223 0.071 0.000 2.131 88 L HA -0.166 4.171 4.340 -0.004 0.000 0.210 88 L C 2.865 179.903 176.870 0.280 0.000 1.092 88 L CA 1.318 56.263 54.840 0.175 0.000 0.759 88 L CB -0.423 41.782 42.059 0.243 0.000 0.903 88 L HN 0.507 nan 8.230 nan 0.000 0.435 89 S N -0.274 115.532 115.700 0.176 0.000 2.359 89 S HA -0.264 4.203 4.470 -0.004 0.000 0.224 89 S C 1.997 176.678 174.600 0.136 0.000 1.035 89 S CA 1.636 59.929 58.200 0.154 0.000 1.018 89 S CB -0.143 63.114 63.200 0.094 0.000 0.876 89 S HN 0.451 nan 8.310 nan 0.000 0.448 90 E N -0.143 120.100 120.200 0.072 0.000 2.208 90 E HA -0.112 4.235 4.350 -0.004 0.000 0.193 90 E C 2.020 178.633 176.600 0.022 0.000 0.988 90 E CA 0.823 57.236 56.400 0.021 0.000 0.828 90 E CB -0.128 29.574 29.700 0.003 0.000 0.763 90 E HN 0.486 nan 8.360 nan 0.000 0.478 91 L N 0.239 121.486 121.223 0.041 0.000 2.072 91 L HA -0.122 4.215 4.340 -0.004 0.000 0.205 91 L C 1.758 178.599 176.870 -0.048 0.000 1.079 91 L CA 1.973 56.794 54.840 -0.032 0.000 0.752 91 L CB -0.461 41.550 42.059 -0.080 0.000 0.906 91 L HN 0.105 nan 8.230 nan 0.000 0.436 92 H N -2.291 116.849 119.070 0.117 0.000 2.524 92 H HA -0.089 4.464 4.556 -0.005 0.000 0.282 92 H C 2.190 177.634 175.328 0.193 0.000 1.016 92 H CA 1.323 57.490 56.048 0.200 0.000 1.270 92 H CB -0.167 29.828 29.762 0.387 0.000 1.394 92 H HN 0.533 nan 8.280 nan 0.000 0.568 93 C N -0.129 119.296 119.300 0.209 0.000 3.047 93 C HA -0.050 4.407 4.460 -0.004 0.000 0.286 93 C C 2.583 177.497 174.990 -0.126 0.000 1.337 93 C CA 0.929 60.009 59.018 0.104 0.000 1.696 93 C CB -0.270 27.389 27.740 -0.134 0.000 2.160 93 C HN 0.513 nan 8.230 nan 0.000 0.545 94 D N -0.060 120.258 120.400 -0.136 0.000 2.149 94 D HA -0.056 4.582 4.640 -0.004 0.000 0.201 94 D C 2.076 178.197 176.300 -0.298 0.000 0.972 94 D CA 1.261 55.157 54.000 -0.174 0.000 0.835 94 D CB -0.004 40.754 40.800 -0.070 0.000 0.966 94 D HN 0.442 nan 8.370 nan 0.000 0.476 95 K N -1.173 119.091 120.400 -0.227 0.000 2.334 95 K HA 0.293 4.610 4.320 -0.004 0.000 0.195 95 K C 1.455 177.951 176.600 -0.172 0.000 1.045 95 K CA 0.271 56.458 56.287 -0.166 0.000 1.004 95 K CB 0.729 33.178 32.500 -0.085 0.000 0.837 95 K HN 0.118 nan 8.250 nan 0.000 0.510 96 L N -1.173 119.936 121.223 -0.191 0.000 2.766 96 L HA 0.189 4.526 4.340 -0.004 0.000 0.241 96 L C -0.313 176.679 176.870 0.203 0.000 1.080 96 L CA -0.201 54.655 54.840 0.026 0.000 0.909 96 L CB 0.178 42.280 42.059 0.072 0.000 1.277 96 L HN 0.274 nan 8.230 nan 0.000 0.510 97 H N -0.120 119.095 119.070 0.242 0.000 2.741 97 H HA -0.114 4.439 4.556 -0.004 0.000 0.305 97 H C 0.064 175.573 175.328 0.301 0.000 1.169 97 H CA 0.255 56.456 56.048 0.255 0.000 1.144 97 H CB -2.058 27.808 29.762 0.173 0.000 1.397 97 H HN 0.056 nan 8.280 nan 0.000 0.409 98 V N 1.350 121.457 119.914 0.322 0.000 2.479 98 V HA -0.036 4.081 4.120 -0.004 0.000 0.281 98 V C 1.132 177.116 176.094 -0.183 0.000 1.031 98 V CA 0.091 62.399 62.300 0.014 0.000 1.038 98 V CB 1.035 32.818 31.823 -0.067 0.000 0.981 98 V HN 0.295 nan 8.190 nan 0.000 0.478 99 D N 7.943 128.188 120.400 -0.258 0.000 2.425 99 D HA 0.121 4.759 4.640 -0.004 0.000 0.247 99 D C -1.024 174.840 176.300 -0.727 0.000 1.147 99 D CA -1.234 52.523 54.000 -0.405 0.000 0.879 99 D CB 1.312 41.970 40.800 -0.237 0.000 1.179 99 D HN 0.292 nan 8.370 nan 0.000 0.456 100 P HA -0.204 nan 4.420 nan 0.000 0.220 100 P C 0.926 177.945 177.300 -0.467 0.000 1.144 100 P CA 0.865 63.533 63.100 -0.720 0.000 0.800 100 P CB 0.356 31.706 31.700 -0.582 0.000 0.772 101 E N 0.497 120.475 120.200 -0.371 0.000 2.150 101 E HA -0.132 4.215 4.350 -0.004 0.000 0.193 101 E C 1.816 178.288 176.600 -0.213 0.000 0.985 101 E CA 1.038 57.311 56.400 -0.212 0.000 0.814 101 E CB -0.876 28.726 29.700 -0.163 0.000 0.752 101 E HN 0.146 nan 8.360 nan 0.000 0.466 102 N N -0.320 118.172 118.700 -0.345 0.000 2.453 102 N HA -0.108 4.630 4.740 -0.004 0.000 0.183 102 N C 1.097 176.480 175.510 -0.212 0.000 1.041 102 N CA 0.627 53.512 53.050 -0.274 0.000 0.900 102 N CB -0.157 38.154 38.487 -0.292 0.000 0.961 102 N HN 0.219 nan 8.380 nan 0.000 0.443 103 F N 1.664 121.546 119.950 -0.114 0.000 2.186 103 F HA -0.026 4.500 4.527 -0.003 0.000 0.299 103 F C 2.221 177.985 175.800 -0.061 0.000 1.090 103 F CA 0.678 58.617 58.000 -0.101 0.000 1.307 103 F CB -0.518 38.406 39.000 -0.126 0.000 1.019 103 F HN -0.116 nan 8.300 nan 0.000 0.489 104 K N 0.499 120.959 120.400 0.100 0.000 2.057 104 K HA -0.120 4.197 4.320 -0.004 0.000 0.207 104 K C 2.024 178.635 176.600 0.018 0.000 1.049 104 K CA 1.140 57.461 56.287 0.057 0.000 0.931 104 K CB -0.579 31.936 32.500 0.024 0.000 0.714 104 K HN 0.222 nan 8.250 nan 0.000 0.440 105 L N -0.093 121.086 121.223 -0.074 0.000 2.093 105 L HA -0.122 4.215 4.340 -0.004 0.000 0.208 105 L C 2.184 179.025 176.870 -0.048 0.000 1.085 105 L CA 0.496 55.221 54.840 -0.193 0.000 0.755 105 L CB -0.454 41.236 42.059 -0.615 0.000 0.904 105 L HN 0.122 nan 8.230 nan 0.000 0.435 106 L N 0.409 121.639 121.223 0.011 0.000 2.072 106 L HA 0.013 4.350 4.340 -0.004 0.000 0.205 106 L C 2.385 179.327 176.870 0.119 0.000 1.079 106 L CA 1.933 56.824 54.840 0.085 0.000 0.752 106 L CB -1.112 41.026 42.059 0.131 0.000 0.906 106 L HN 0.124 nan 8.230 nan 0.000 0.436 107 G N -0.704 108.183 108.800 0.145 0.000 2.440 107 G HA2 -0.324 3.633 3.960 -0.004 0.000 0.218 107 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.218 107 G C 1.473 176.453 174.900 0.132 0.000 1.154 107 G CA 1.042 46.246 45.100 0.173 0.000 0.767 107 G HN 0.562 nan 8.290 nan 0.000 0.552 108 N N -0.142 118.625 118.700 0.112 0.000 2.188 108 N HA -0.085 4.652 4.740 -0.004 0.000 0.184 108 N C 2.281 177.857 175.510 0.110 0.000 1.018 108 N CA 0.917 54.035 53.050 0.114 0.000 0.858 108 N CB -0.040 38.514 38.487 0.111 0.000 0.989 108 N HN 0.178 nan 8.380 nan 0.000 0.426 109 V N 2.389 122.371 119.914 0.112 0.000 2.295 109 V HA -0.199 3.919 4.120 -0.004 0.000 0.246 109 V C 2.367 178.486 176.094 0.041 0.000 1.049 109 V CA 1.130 63.487 62.300 0.095 0.000 1.024 109 V CB -0.546 31.346 31.823 0.114 0.000 0.648 109 V HN 0.404 nan 8.190 nan 0.000 0.447 110 L N 0.132 121.370 121.223 0.025 0.000 2.043 110 L HA -0.185 4.152 4.340 -0.004 0.000 0.212 110 L C 2.462 179.299 176.870 -0.055 0.000 1.075 110 L CA 2.169 56.985 54.840 -0.040 0.000 0.752 110 L CB -0.707 41.286 42.059 -0.110 0.000 0.891 110 L HN 0.227 nan 8.230 nan 0.000 0.432 111 V N -0.659 119.261 119.914 0.010 0.000 2.295 111 V HA -0.263 3.855 4.120 -0.004 0.000 0.246 111 V C 2.706 178.805 176.094 0.009 0.000 1.049 111 V CA 1.528 63.852 62.300 0.039 0.000 1.024 111 V CB -0.367 31.558 31.823 0.171 0.000 0.648 111 V HN 0.291 nan 8.190 nan 0.000 0.447 112 V N -0.383 119.555 119.914 0.041 0.000 2.343 112 V HA -0.218 3.899 4.120 -0.004 0.000 0.247 112 V C 2.406 178.487 176.094 -0.021 0.000 1.051 112 V CA 1.839 64.160 62.300 0.035 0.000 1.036 112 V CB -0.447 31.404 31.823 0.046 0.000 0.654 112 V HN 0.411 nan 8.190 nan 0.000 0.451 113 V N -0.353 119.534 119.914 -0.046 0.000 2.407 113 V HA -0.245 3.873 4.120 -0.004 0.000 0.248 113 V C 2.301 178.332 176.094 -0.104 0.000 1.055 113 V CA 1.837 64.098 62.300 -0.065 0.000 1.049 113 V CB -0.482 31.306 31.823 -0.059 0.000 0.662 113 V HN 0.440 nan 8.190 nan 0.000 0.455 114 L N -0.058 121.039 121.223 -0.211 0.000 2.046 114 L HA -0.174 4.163 4.340 -0.004 0.000 0.208 114 L C 2.707 179.357 176.870 -0.367 0.000 1.077 114 L CA 1.666 56.288 54.840 -0.364 0.000 0.747 114 L CB -0.718 40.854 42.059 -0.811 0.000 0.896 114 L HN 0.370 nan 8.230 nan 0.000 0.432 115 A N -0.304 122.296 122.820 -0.366 0.000 1.898 115 A HA -0.228 4.090 4.320 -0.004 0.000 0.216 115 A C 2.422 180.049 177.584 0.070 0.000 1.181 115 A CA 1.551 53.582 52.037 -0.010 0.000 0.620 115 A CB -0.535 18.600 19.000 0.224 0.000 0.819 115 A HN 0.316 nan 8.150 nan 0.000 0.442 116 R N -0.108 120.402 120.500 0.016 0.000 2.070 116 R HA -0.109 4.228 4.340 -0.004 0.000 0.233 116 R C 1.414 177.703 176.300 -0.018 0.000 1.137 116 R CA 1.634 57.737 56.100 0.005 0.000 0.945 116 R CB -0.315 29.974 30.300 -0.019 0.000 0.845 116 R HN 0.529 nan 8.270 nan 0.000 0.430 117 N N -0.694 117.984 118.700 -0.038 0.000 2.571 117 N HA -0.091 4.646 4.740 -0.004 0.000 0.189 117 N C 0.092 175.373 175.510 -0.382 0.000 1.154 117 N CA 0.846 53.787 53.050 -0.182 0.000 0.907 117 N CB 0.296 38.665 38.487 -0.197 0.000 0.977 117 N HN 0.209 nan 8.380 nan 0.000 0.449 118 F N -0.957 118.982 119.950 -0.017 0.000 2.856 118 F HA 0.238 4.763 4.527 -0.005 0.000 0.338 118 F C 1.700 177.555 175.800 0.092 0.000 1.100 118 F CA 0.014 58.053 58.000 0.065 0.000 1.150 118 F CB 0.356 39.464 39.000 0.180 0.000 1.101 118 F HN -0.096 nan 8.300 nan 0.000 0.548 119 G N 1.505 110.418 108.800 0.188 0.000 2.690 119 G HA2 -0.409 3.549 3.960 -0.004 0.000 0.334 119 G HA3 -0.409 3.549 3.960 -0.004 0.000 0.334 119 G C 1.538 176.542 174.900 0.174 0.000 1.250 119 G CA 0.959 46.144 45.100 0.141 0.000 0.994 119 G HN 0.184 nan 8.290 nan 0.000 0.549 120 K N 0.975 121.452 120.400 0.128 0.000 2.217 120 K HA 0.018 4.335 4.320 -0.004 0.000 0.202 120 K C 2.369 179.043 176.600 0.123 0.000 1.051 120 K CA 1.237 57.585 56.287 0.101 0.000 0.952 120 K CB -0.211 32.329 32.500 0.066 0.000 0.736 120 K HN 0.702 nan 8.250 nan 0.000 0.453 121 E N -0.116 120.199 120.200 0.192 0.000 2.267 121 E HA -0.154 4.193 4.350 -0.004 0.000 0.197 121 E C -0.139 176.583 176.600 0.203 0.000 0.998 121 E CA 0.393 56.932 56.400 0.231 0.000 0.830 121 E CB 0.010 29.935 29.700 0.375 0.000 0.751 121 E HN 0.020 nan 8.360 nan 0.000 0.491 122 F N 2.435 122.382 119.950 -0.004 0.000 2.573 122 F HA 0.102 4.626 4.527 -0.005 0.000 0.349 122 F C -0.056 175.654 175.800 -0.149 0.000 1.213 122 F CA -0.615 57.251 58.000 -0.223 0.000 1.300 122 F CB -0.643 38.255 39.000 -0.170 0.000 1.661 122 F HN -0.224 nan 8.300 nan 0.000 0.616 123 T N 2.420 116.822 114.554 -0.253 0.000 2.937 123 T HA 0.051 4.398 4.350 -0.004 0.000 0.316 123 T C -1.548 172.941 174.700 -0.351 0.000 1.079 123 T CA -1.131 60.835 62.100 -0.223 0.000 1.131 123 T CB 0.739 69.523 68.868 -0.139 0.000 1.000 123 T HN 0.229 nan 8.240 nan 0.000 0.549 124 P HA -0.103 nan 4.420 nan 0.000 0.217 124 P C 1.589 178.767 177.300 -0.203 0.000 1.148 124 P CA 0.469 63.448 63.100 -0.201 0.000 0.834 124 P CB -0.090 31.545 31.700 -0.109 0.000 0.783 125 V N -1.163 118.646 119.914 -0.174 0.000 2.488 125 V HA -0.150 3.968 4.120 -0.004 0.000 0.246 125 V C 2.288 178.278 176.094 -0.174 0.000 1.046 125 V CA 1.183 63.401 62.300 -0.136 0.000 1.053 125 V CB -1.022 30.748 31.823 -0.088 0.000 0.679 125 V HN 0.042 nan 8.190 nan 0.000 0.458 126 L N -0.095 120.969 121.223 -0.264 0.000 2.201 126 L HA -0.151 4.187 4.340 -0.004 0.000 0.212 126 L C 2.415 179.026 176.870 -0.432 0.000 1.105 126 L CA 1.807 56.466 54.840 -0.302 0.000 0.775 126 L CB -0.587 41.234 42.059 -0.398 0.000 0.913 126 L HN 0.362 nan 8.230 nan 0.000 0.440 127 Q N -0.923 118.454 119.800 -0.705 0.000 2.049 127 Q HA -0.171 4.166 4.340 -0.004 0.000 0.198 127 Q C 2.158 178.087 176.000 -0.119 0.000 0.971 127 Q CA 1.501 56.927 55.803 -0.628 0.000 0.833 127 Q CB -0.099 28.273 28.738 -0.610 0.000 0.896 127 Q HN 0.563 nan 8.270 nan 0.000 0.434 128 A N 1.242 123.992 122.820 -0.116 0.000 1.940 128 A HA -0.215 4.103 4.320 -0.004 0.000 0.219 128 A C 1.648 179.233 177.584 0.002 0.000 1.176 128 A CA 1.898 53.913 52.037 -0.036 0.000 0.631 128 A CB -0.537 18.432 19.000 -0.052 0.000 0.814 128 A HN 0.444 nan 8.150 nan 0.000 0.446 129 D N -1.297 119.100 120.400 -0.004 0.000 2.178 129 D HA -0.060 4.577 4.640 -0.004 0.000 0.202 129 D C 1.407 177.699 176.300 -0.014 0.000 0.974 129 D CA 0.900 54.890 54.000 -0.017 0.000 0.841 129 D CB -0.323 40.455 40.800 -0.036 0.000 0.953 129 D HN 0.495 nan 8.370 nan 0.000 0.478 130 F N 1.107 121.073 119.950 0.026 0.000 2.558 130 F HA -0.034 4.490 4.527 -0.005 0.000 0.298 130 F C 2.413 178.271 175.800 0.096 0.000 1.119 130 F CA 0.549 58.613 58.000 0.106 0.000 1.451 130 F CB 0.228 39.367 39.000 0.232 0.000 1.091 130 F HN -0.160 nan 8.300 nan 0.000 0.563 131 Q N 0.307 120.233 119.800 0.209 0.000 2.230 131 Q HA -0.126 4.211 4.340 -0.004 0.000 0.202 131 Q C 1.959 178.008 176.000 0.081 0.000 0.963 131 Q CA 1.022 56.908 55.803 0.140 0.000 0.866 131 Q CB -0.181 28.611 28.738 0.091 0.000 0.931 131 Q HN 0.442 nan 8.270 nan 0.000 0.452 132 K N -0.183 120.239 120.400 0.038 0.000 2.167 132 K HA -0.016 4.302 4.320 -0.004 0.000 0.203 132 K C 2.131 178.719 176.600 -0.020 0.000 1.052 132 K CA 0.714 56.999 56.287 -0.004 0.000 0.956 132 K CB 0.225 32.706 32.500 -0.032 0.000 0.735 132 K HN -0.018 nan 8.250 nan 0.000 0.451 133 V N 1.479 121.378 119.914 -0.025 0.000 2.255 133 V HA -0.199 3.918 4.120 -0.004 0.000 0.243 133 V C 2.398 178.515 176.094 0.038 0.000 1.038 133 V CA 1.786 64.060 62.300 -0.043 0.000 1.008 133 V CB -0.515 31.225 31.823 -0.139 0.000 0.645 133 V HN 0.193 nan 8.190 nan 0.000 0.449 134 V N -0.731 119.289 119.914 0.176 0.000 2.720 134 V HA -0.070 4.048 4.120 -0.004 0.000 0.256 134 V C 2.287 178.430 176.094 0.082 0.000 1.082 134 V CA 1.886 64.326 62.300 0.233 0.000 1.101 134 V CB -1.158 30.851 31.823 0.309 0.000 0.693 134 V HN 0.383 nan 8.190 nan 0.000 0.479 135 A N 1.051 123.901 122.820 0.050 0.000 1.975 135 A HA 0.293 4.610 4.320 -0.004 0.000 0.215 135 A C 2.313 179.881 177.584 -0.027 0.000 1.170 135 A CA 1.176 53.226 52.037 0.021 0.000 0.656 135 A CB -1.102 17.916 19.000 0.031 0.000 0.821 135 A HN 0.632 nan 8.150 nan 0.000 0.449 136 G N -0.372 108.395 108.800 -0.056 0.000 2.408 136 G HA2 -0.069 3.889 3.960 -0.004 0.000 0.217 136 G HA3 -0.069 3.889 3.960 -0.004 0.000 0.217 136 G C 1.443 176.233 174.900 -0.183 0.000 1.150 136 G CA 1.281 46.325 45.100 -0.094 0.000 0.776 136 G HN 0.278 nan 8.290 nan 0.000 0.542 137 V N 1.459 121.199 119.914 -0.290 0.000 2.379 137 V HA -0.058 4.059 4.120 -0.004 0.000 0.245 137 V C 3.311 179.109 176.094 -0.492 0.000 1.044 137 V CA 1.771 63.706 62.300 -0.609 0.000 1.036 137 V CB -0.774 30.499 31.823 -0.917 0.000 0.664 137 V HN 0.449 nan 8.190 nan 0.000 0.453 138 A N 0.739 123.409 122.820 -0.250 0.000 1.948 138 A HA -0.272 4.045 4.320 -0.004 0.000 0.220 138 A C 2.021 179.601 177.584 -0.007 0.000 1.177 138 A CA 2.301 54.273 52.037 -0.108 0.000 0.636 138 A CB -0.681 18.341 19.000 0.037 0.000 0.815 138 A HN 0.607 nan 8.150 nan 0.000 0.449 139 N N 0.117 118.841 118.700 0.039 0.000 2.270 139 N HA -0.009 4.729 4.740 -0.004 0.000 0.181 139 N C 1.749 177.383 175.510 0.207 0.000 1.016 139 N CA 1.339 54.532 53.050 0.238 0.000 0.870 139 N CB -0.514 38.051 38.487 0.130 0.000 0.979 139 N HN 0.488 nan 8.380 nan 0.000 0.431 140 A N 0.293 123.084 122.820 -0.047 0.000 1.968 140 A HA 0.036 4.353 4.320 -0.004 0.000 0.217 140 A C 2.000 179.542 177.584 -0.069 0.000 1.169 140 A CA 0.760 52.738 52.037 -0.098 0.000 0.638 140 A CB -0.337 18.551 19.000 -0.186 0.000 0.812 140 A HN 0.156 nan 8.150 nan 0.000 0.446 141 L N -1.259 119.826 121.223 -0.230 0.000 2.558 141 L HA 0.182 4.520 4.340 -0.004 0.000 0.225 141 L C 2.015 178.907 176.870 0.036 0.000 1.128 141 L CA 1.044 55.698 54.840 -0.310 0.000 0.868 141 L CB 0.157 41.584 42.059 -1.055 0.000 1.006 141 L HN 0.344 nan 8.230 nan 0.000 0.454 142 A N -2.851 120.063 122.820 0.156 0.000 2.503 142 A HA 0.101 4.419 4.320 -0.004 0.000 0.263 142 A C 1.405 178.992 177.584 0.004 0.000 1.258 142 A CA -0.181 52.002 52.037 0.243 0.000 0.936 142 A CB -0.590 18.395 19.000 -0.024 0.000 1.070 142 A HN 0.299 nan 8.150 nan 0.000 0.522 143 H N 0.073 119.175 119.070 0.053 0.000 2.546 143 H HA 0.016 4.569 4.556 -0.004 0.000 0.277 143 H C 2.335 177.670 175.328 0.013 0.000 1.004 143 H CA 1.754 57.869 56.048 0.112 0.000 1.231 143 H CB 0.151 29.980 29.762 0.111 0.000 1.382 143 H HN 0.526 nan 8.280 nan 0.000 0.580 144 R N -0.401 120.059 120.500 -0.068 0.000 2.161 144 R HA -0.010 4.327 4.340 -0.004 0.000 0.213 144 R C 1.565 177.667 176.300 -0.331 0.000 1.055 144 R CA 1.405 57.353 56.100 -0.255 0.000 0.996 144 R CB -1.176 28.881 30.300 -0.404 0.000 0.901 144 R HN 0.502 nan 8.270 nan 0.000 0.456 145 Y N -0.324 119.921 120.300 -0.092 0.000 2.503 145 Y HA 0.229 4.776 4.550 -0.004 0.000 0.278 145 Y C 1.151 176.992 175.900 -0.099 0.000 1.111 145 Y CA -0.698 57.339 58.100 -0.106 0.000 1.270 145 Y CB 0.033 38.412 38.460 -0.135 0.000 1.063 145 Y HN 0.254 nan 8.280 nan 0.000 0.548 146 H N 0.000 119.124 119.070 0.090 0.000 2.539 146 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 146 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 146 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496