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 3aeb_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.708 174.700 0.013 0.000 1.109 6 T CA 0.000 62.108 62.100 0.013 0.000 1.349 6 T CB 0.000 68.877 68.868 0.015 0.000 0.612 7 T N 2.358 116.921 114.554 0.015 0.000 2.874 7 T HA 0.693 5.043 4.350 -0.000 0.000 0.281 7 T C 1.970 176.680 174.700 0.017 0.000 0.994 7 T CA -0.086 62.022 62.100 0.014 0.000 1.015 7 T CB 1.198 70.075 68.868 0.014 0.000 1.028 7 T HN 0.923 nan 8.240 nan 0.000 0.523 8 A N 1.038 123.865 122.820 0.012 0.000 1.908 8 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 8 A C 2.346 179.944 177.584 0.024 0.000 1.181 8 A CA 1.936 53.979 52.037 0.010 0.000 0.627 8 A CB -0.932 18.069 19.000 0.003 0.000 0.818 8 A HN 0.958 nan 8.150 nan 0.000 0.445 9 K N -0.421 119.996 120.400 0.028 0.000 2.057 9 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 9 K C 1.934 178.569 176.600 0.057 0.000 1.049 9 K CA 1.659 57.971 56.287 0.041 0.000 0.931 9 K CB -0.160 32.358 32.500 0.030 0.000 0.714 9 K HN 0.650 nan 8.250 nan 0.000 0.440 10 E N 0.261 120.490 120.200 0.047 0.000 2.106 10 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 10 E C 1.869 178.511 176.600 0.071 0.000 0.984 10 E CA 1.187 57.620 56.400 0.055 0.000 0.806 10 E CB 0.108 29.831 29.700 0.039 0.000 0.750 10 E HN 0.359 nan 8.360 nan 0.000 0.458 11 E N 0.268 120.505 120.200 0.061 0.000 2.077 11 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 11 E C 2.023 178.692 176.600 0.115 0.000 0.989 11 E CA 1.071 57.511 56.400 0.068 0.000 0.800 11 E CB 0.011 29.730 29.700 0.032 0.000 0.746 11 E HN 0.244 nan 8.360 nan 0.000 0.452 12 M N 0.331 120.004 119.600 0.121 0.000 2.132 12 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 12 M C 2.316 178.844 176.300 0.380 0.000 1.065 12 M CA 1.114 56.545 55.300 0.220 0.000 1.122 12 M CB -0.028 32.688 32.600 0.195 0.000 1.365 12 M HN -0.004 nan 8.290 nan 0.000 0.411 13 E N 0.608 120.958 120.200 0.250 0.000 2.150 13 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 13 E C 1.937 178.664 176.600 0.210 0.000 0.985 13 E CA 1.163 57.700 56.400 0.228 0.000 0.814 13 E CB 0.115 29.893 29.700 0.129 0.000 0.752 13 E HN 0.482 nan 8.360 nan 0.000 0.466 14 R N -0.939 119.664 120.500 0.171 0.000 2.127 14 R HA -0.013 4.327 4.340 -0.000 0.000 0.217 14 R C 2.240 178.606 176.300 0.111 0.000 1.074 14 R CA 0.596 56.767 56.100 0.118 0.000 0.991 14 R CB -0.277 30.072 30.300 0.082 0.000 0.895 14 R HN 0.118 nan 8.270 nan 0.000 0.450 15 F N 0.060 120.001 119.950 -0.016 0.000 2.069 15 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 15 F C 1.349 177.038 175.800 -0.186 0.000 1.113 15 F CA 1.556 59.463 58.000 -0.155 0.000 1.214 15 F CB -0.239 38.593 39.000 -0.280 0.000 0.978 15 F HN -0.028 nan 8.300 nan 0.000 0.474 16 W N 0.997 122.309 121.300 0.020 0.000 2.467 16 W HA -0.015 4.645 4.660 0.000 0.000 0.275 16 W C 2.300 178.748 176.519 -0.118 0.000 1.239 16 W CA 1.213 58.501 57.345 -0.094 0.000 1.266 16 W CB -0.710 28.805 29.460 0.092 0.000 1.112 16 W HN 0.044 nan 8.180 nan 0.000 0.576 17 N N 0.162 118.939 118.700 0.127 0.000 2.270 17 N HA -0.158 4.582 4.740 -0.000 0.000 0.181 17 N C 1.844 177.339 175.510 -0.026 0.000 1.016 17 N CA 0.772 53.855 53.050 0.055 0.000 0.870 17 N CB -0.161 38.360 38.487 0.057 0.000 0.979 17 N HN 0.098 nan 8.380 nan 0.000 0.431 18 K N 1.175 121.516 120.400 -0.100 0.000 2.025 18 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 18 K C 1.396 177.888 176.600 -0.181 0.000 1.049 18 K CA 1.015 57.219 56.287 -0.137 0.000 0.933 18 K CB 0.092 32.492 32.500 -0.166 0.000 0.714 18 K HN 0.203 nan 8.250 nan 0.000 0.438 19 N N 0.763 119.273 118.700 -0.317 0.000 2.250 19 N HA -0.067 4.672 4.740 -0.000 0.000 0.181 19 N C 1.947 177.372 175.510 -0.142 0.000 1.017 19 N CA 0.695 53.561 53.050 -0.307 0.000 0.866 19 N CB 0.035 38.170 38.487 -0.587 0.000 0.985 19 N HN 0.161 nan 8.380 nan 0.000 0.429 20 L N 0.181 121.364 121.223 -0.066 0.000 2.217 20 L HA 0.025 4.364 4.340 -0.000 0.000 0.211 20 L C 1.768 178.638 176.870 -0.001 0.000 1.107 20 L CA 0.659 55.508 54.840 0.015 0.000 0.783 20 L CB -0.242 41.868 42.059 0.086 0.000 0.919 20 L HN 0.123 nan 8.230 nan 0.000 0.442 21 G N -0.664 108.125 108.800 -0.019 0.000 3.591 21 G HA2 0.204 4.164 3.960 -0.000 0.000 0.282 21 G HA3 0.204 4.164 3.960 -0.000 0.000 0.282 21 G C 0.201 175.085 174.900 -0.026 0.000 1.238 21 G CA 0.249 45.340 45.100 -0.015 0.000 0.993 21 G HN 0.324 nan 8.290 nan 0.000 0.542 22 S N -1.026 114.653 115.700 -0.036 0.000 2.667 22 S HA 0.320 4.789 4.470 -0.000 0.000 0.292 22 S C 0.540 175.124 174.600 -0.027 0.000 1.126 22 S CA -0.886 57.292 58.200 -0.038 0.000 0.881 22 S CB 1.301 64.465 63.200 -0.060 0.000 1.132 22 S HN 0.228 nan 8.310 nan 0.000 0.492 23 N N -0.107 118.579 118.700 -0.023 0.000 2.313 23 N HA 0.041 4.781 4.740 -0.000 0.000 0.207 23 N C -0.286 175.214 175.510 -0.016 0.000 1.141 23 N CA -0.420 52.621 53.050 -0.014 0.000 0.830 23 N CB 0.052 38.533 38.487 -0.010 0.000 1.008 23 N HN 0.359 nan 8.380 nan 0.000 0.481 24 R N 2.399 122.882 120.500 -0.028 0.000 2.401 24 R HA 0.212 4.552 4.340 -0.000 0.000 0.299 24 R C -1.949 174.342 176.300 -0.016 0.000 1.064 24 R CA -0.985 55.097 56.100 -0.030 0.000 1.000 24 R CB 0.322 30.587 30.300 -0.057 0.000 0.973 24 R HN 0.247 nan 8.270 nan 0.000 0.438 25 P HA 0.179 nan 4.420 nan 0.000 0.286 25 P C -0.586 176.729 177.300 0.025 0.000 1.261 25 P CA -0.562 62.546 63.100 0.014 0.000 0.821 25 P CB 0.920 32.629 31.700 0.015 0.000 1.013 26 L N 1.844 123.096 121.223 0.048 0.000 2.410 26 L HA 0.114 4.454 4.340 -0.000 0.000 0.273 26 L C 1.100 178.022 176.870 0.086 0.000 1.152 26 L CA -0.215 54.671 54.840 0.077 0.000 0.855 26 L CB 0.489 42.619 42.059 0.120 0.000 1.129 26 L HN 0.535 nan 8.230 nan 0.000 0.463 27 S N 4.670 120.424 115.700 0.090 0.000 2.549 27 S HA 0.284 4.754 4.470 -0.000 0.000 0.283 27 S C -2.154 172.521 174.600 0.126 0.000 1.320 27 S CA -1.364 56.887 58.200 0.086 0.000 1.058 27 S CB 0.288 63.533 63.200 0.077 0.000 0.882 27 S HN 0.403 nan 8.310 nan 0.000 0.498 28 P HA 0.104 nan 4.420 nan 0.000 0.267 28 P C 0.314 177.631 177.300 0.029 0.000 1.200 28 P CA -0.022 63.057 63.100 -0.034 0.000 0.772 28 P CB 0.383 32.062 31.700 -0.036 0.000 0.855 29 H N 2.758 121.848 119.070 0.033 0.000 2.162 29 H HA 0.061 4.617 4.556 -0.000 0.000 0.228 29 H C 1.591 176.928 175.328 0.015 0.000 0.941 29 H CA 0.080 56.139 56.048 0.018 0.000 1.213 29 H CB -0.358 29.393 29.762 -0.018 0.000 1.318 29 H HN 0.264 nan 8.280 nan 0.000 0.496 30 I N 2.405 122.934 120.570 -0.067 0.000 2.617 30 I HA -0.053 4.117 4.170 -0.000 0.000 0.256 30 I C 1.739 177.828 176.117 -0.047 0.000 1.167 30 I CA 1.680 62.955 61.300 -0.043 0.000 1.469 30 I CB -1.443 36.550 38.000 -0.011 0.000 1.098 30 I HN 0.292 nan 8.210 nan 0.000 0.436 31 T N 0.467 114.974 114.554 -0.077 0.000 3.055 31 T HA 0.089 4.438 4.350 -0.000 0.000 0.265 31 T C 1.668 176.394 174.700 0.042 0.000 1.111 31 T CA 1.223 63.319 62.100 -0.007 0.000 1.118 31 T CB -0.453 68.389 68.868 -0.044 0.000 0.909 31 T HN 0.611 nan 8.240 nan 0.000 0.501 32 I N -4.050 116.548 120.570 0.046 0.000 4.338 32 I HA 0.459 4.629 4.170 -0.000 0.000 0.315 32 I C 0.520 176.690 176.117 0.088 0.000 1.262 32 I CA -1.011 60.330 61.300 0.068 0.000 1.298 32 I CB -0.350 37.682 38.000 0.054 0.000 1.257 32 I HN -0.033 nan 8.210 nan 0.000 0.444 33 Y N 3.798 124.087 120.300 -0.018 0.000 2.526 33 Y HA 0.322 4.872 4.550 -0.000 0.000 0.330 33 Y C 0.806 176.687 175.900 -0.032 0.000 1.156 33 Y CA -0.061 58.022 58.100 -0.029 0.000 1.419 33 Y CB 0.414 38.840 38.460 -0.058 0.000 1.250 33 Y HN 0.059 nan 8.280 nan 0.000 0.540 34 R N 5.036 125.369 120.500 -0.278 0.000 2.438 34 R HA 0.002 4.342 4.340 -0.000 0.000 0.287 34 R C -1.131 175.238 176.300 0.115 0.000 1.077 34 R CA -0.343 55.745 56.100 -0.019 0.000 1.034 34 R CB 0.156 30.402 30.300 -0.089 0.000 0.993 34 R HN 0.740 nan 8.270 nan 0.000 0.459 35 W N 1.517 122.852 121.300 0.059 0.000 2.137 35 W HA 0.095 4.755 4.660 -0.000 0.000 0.344 35 W C 0.713 177.281 176.519 0.081 0.000 1.286 35 W CA 0.317 57.719 57.345 0.095 0.000 1.240 35 W CB 0.349 29.853 29.460 0.073 0.000 1.141 35 W HN 0.518 nan 8.180 nan 0.000 0.579 36 S N 0.699 116.592 115.700 0.321 0.000 2.579 36 S HA 0.356 4.826 4.470 -0.000 0.000 0.272 36 S C -0.230 174.502 174.600 0.219 0.000 1.141 36 S CA -0.924 57.408 58.200 0.220 0.000 0.843 36 S CB 1.560 64.858 63.200 0.163 0.000 1.122 36 S HN 0.446 nan 8.310 nan 0.000 0.468 37 L N 1.537 122.866 121.223 0.176 0.000 2.017 37 L HA 0.200 4.540 4.340 -0.000 0.000 0.208 37 L C -1.135 175.844 176.870 0.181 0.000 1.073 37 L CA 1.737 56.682 54.840 0.176 0.000 0.745 37 L CB -1.437 40.709 42.059 0.144 0.000 0.894 37 L HN 0.573 nan 8.230 nan 0.000 0.432 38 P HA -0.229 nan 4.420 nan 0.000 0.215 38 P C 2.034 179.426 177.300 0.154 0.000 1.157 38 P CA 1.794 64.984 63.100 0.150 0.000 0.874 38 P CB -0.151 31.598 31.700 0.082 0.000 0.790 39 M N -1.179 118.500 119.600 0.131 0.000 2.132 39 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 39 M C 1.948 178.339 176.300 0.151 0.000 1.065 39 M CA 1.957 57.321 55.300 0.108 0.000 1.122 39 M CB -0.443 32.194 32.600 0.061 0.000 1.365 39 M HN -0.120 nan 8.290 nan 0.000 0.411 40 A N 0.163 123.108 122.820 0.209 0.000 1.933 40 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 40 A C 1.965 179.700 177.584 0.252 0.000 1.175 40 A CA 1.514 53.706 52.037 0.259 0.000 0.628 40 A CB -0.593 18.597 19.000 0.316 0.000 0.814 40 A HN 0.585 nan 8.150 nan 0.000 0.444 41 M N -1.146 118.618 119.600 0.273 0.000 2.419 41 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 41 M C 2.362 178.894 176.300 0.387 0.000 1.082 41 M CA 1.175 56.695 55.300 0.367 0.000 1.119 41 M CB -0.097 32.708 32.600 0.342 0.000 1.398 41 M HN 0.491 nan 8.290 nan 0.000 0.453 42 S N 0.980 116.860 115.700 0.299 0.000 2.371 42 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 42 S C 1.722 176.491 174.600 0.282 0.000 1.029 42 S CA 0.881 59.259 58.200 0.298 0.000 0.978 42 S CB -0.109 63.217 63.200 0.211 0.000 0.833 42 S HN 0.379 nan 8.310 nan 0.000 0.466 43 I N 0.960 121.663 120.570 0.221 0.000 2.226 43 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 43 I C 2.437 178.676 176.117 0.203 0.000 1.100 43 I CA 0.924 62.333 61.300 0.182 0.000 1.374 43 I CB -0.504 37.585 38.000 0.148 0.000 1.057 43 I HN 0.401 nan 8.210 nan 0.000 0.413 44 C N -0.351 119.085 119.300 0.228 0.000 2.425 44 C HA -0.204 4.256 4.460 -0.000 0.000 0.277 44 C C 2.785 177.976 174.990 0.335 0.000 1.280 44 C CA 1.009 60.128 59.018 0.168 0.000 1.744 44 C CB -1.439 26.275 27.740 -0.044 0.000 1.989 44 C HN 0.529 nan 8.230 nan 0.000 0.491 45 H N 0.527 119.841 119.070 0.408 0.000 2.421 45 H HA -0.054 4.502 4.556 -0.000 0.000 0.298 45 H C 2.546 178.053 175.328 0.299 0.000 1.087 45 H CA 1.417 57.696 56.048 0.385 0.000 1.330 45 H CB -0.010 29.902 29.762 0.250 0.000 1.388 45 H HN 0.217 nan 8.280 nan 0.000 0.526 46 R N -0.444 120.225 120.500 0.281 0.000 2.062 46 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 46 R C 2.566 178.920 176.300 0.090 0.000 1.136 46 R CA 1.086 57.284 56.100 0.162 0.000 0.948 46 R CB -0.985 29.399 30.300 0.140 0.000 0.845 46 R HN 0.506 nan 8.270 nan 0.000 0.430 47 G N 0.647 109.506 108.800 0.097 0.000 2.491 47 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 47 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 47 G C 1.528 176.440 174.900 0.020 0.000 1.180 47 G CA 1.877 47.010 45.100 0.055 0.000 0.774 47 G HN 0.496 nan 8.290 nan 0.000 0.562 48 T N -0.866 113.714 114.554 0.043 0.000 2.788 48 T HA 0.041 4.391 4.350 -0.000 0.000 0.268 48 T C 2.410 176.989 174.700 -0.202 0.000 1.044 48 T CA 1.689 63.785 62.100 -0.007 0.000 1.139 48 T CB -0.671 68.284 68.868 0.145 0.000 0.867 48 T HN 0.295 nan 8.240 nan 0.000 0.454 49 G N 1.603 110.260 108.800 -0.238 0.000 2.414 49 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.215 49 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.215 49 G C 1.548 176.317 174.900 -0.218 0.000 1.188 49 G CA 0.747 45.595 45.100 -0.420 0.000 0.783 49 G HN 0.554 nan 8.290 nan 0.000 0.537 50 I N 1.503 122.014 120.570 -0.099 0.000 2.179 50 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 50 I C 3.317 179.395 176.117 -0.065 0.000 1.088 50 I CA 1.042 62.306 61.300 -0.059 0.000 1.357 50 I CB -0.241 37.749 38.000 -0.017 0.000 1.051 50 I HN 0.243 nan 8.210 nan 0.000 0.409 51 A N 0.604 123.386 122.820 -0.063 0.000 1.908 51 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 51 A C 2.153 179.692 177.584 -0.074 0.000 1.181 51 A CA 1.593 53.600 52.037 -0.051 0.000 0.627 51 A CB -0.725 18.255 19.000 -0.033 0.000 0.818 51 A HN 0.301 nan 8.150 nan 0.000 0.445 52 L N -0.131 121.014 121.223 -0.130 0.000 2.093 52 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 52 L C 2.766 179.564 176.870 -0.120 0.000 1.085 52 L CA 2.081 56.832 54.840 -0.149 0.000 0.755 52 L CB -0.855 41.057 42.059 -0.245 0.000 0.904 52 L HN 0.320 nan 8.230 nan 0.000 0.435 53 S N -0.634 114.996 115.700 -0.117 0.000 2.383 53 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 53 S C 2.158 176.732 174.600 -0.044 0.000 1.026 53 S CA 0.975 59.128 58.200 -0.078 0.000 0.981 53 S CB -0.356 62.801 63.200 -0.072 0.000 0.818 53 S HN 0.499 nan 8.310 nan 0.000 0.472 54 A N 1.493 124.290 122.820 -0.038 0.000 1.933 54 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 54 A C 2.265 179.847 177.584 -0.003 0.000 1.175 54 A CA 1.758 53.786 52.037 -0.016 0.000 0.628 54 A CB -1.316 17.676 19.000 -0.014 0.000 0.814 54 A HN 0.517 nan 8.150 nan 0.000 0.444 55 G N -0.576 108.215 108.800 -0.014 0.000 2.414 55 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.215 55 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.215 55 G C 1.504 176.423 174.900 0.031 0.000 1.188 55 G CA 1.193 46.295 45.100 0.003 0.000 0.783 55 G HN 0.311 nan 8.290 nan 0.000 0.537 56 V N 1.078 120.988 119.914 -0.006 0.000 2.343 56 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 56 V C 3.118 179.254 176.094 0.069 0.000 1.051 56 V CA 2.196 64.504 62.300 0.014 0.000 1.036 56 V CB -0.547 31.255 31.823 -0.035 0.000 0.654 56 V HN 0.340 nan 8.190 nan 0.000 0.451 57 S N -0.043 115.678 115.700 0.036 0.000 2.348 57 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 57 S C 1.888 176.516 174.600 0.047 0.000 1.033 57 S CA 1.414 59.633 58.200 0.033 0.000 1.010 57 S CB -0.381 62.825 63.200 0.010 0.000 0.891 57 S HN 0.359 nan 8.310 nan 0.000 0.442 58 L N 0.421 121.675 121.223 0.052 0.000 2.079 58 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 58 L C 1.947 178.857 176.870 0.066 0.000 1.081 58 L CA 1.501 56.369 54.840 0.046 0.000 0.752 58 L CB -0.749 41.338 42.059 0.045 0.000 0.896 58 L HN 0.291 nan 8.230 nan 0.000 0.433 59 F N -0.293 119.641 119.950 -0.028 0.000 2.146 59 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 59 F C 2.202 177.986 175.800 -0.027 0.000 1.096 59 F CA 1.479 59.464 58.000 -0.026 0.000 1.275 59 F CB -0.533 38.449 39.000 -0.030 0.000 1.008 59 F HN 0.063 nan 8.300 nan 0.000 0.480 60 G N -0.037 108.823 108.800 0.100 0.000 2.394 60 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 60 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 60 G C 1.521 176.392 174.900 -0.049 0.000 1.165 60 G CA 0.741 45.851 45.100 0.017 0.000 0.784 60 G HN 0.290 nan 8.290 nan 0.000 0.535 61 L N 1.932 123.136 121.223 -0.032 0.000 2.083 61 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 61 L C 3.230 180.059 176.870 -0.068 0.000 1.083 61 L CA 2.058 56.875 54.840 -0.039 0.000 0.752 61 L CB -0.455 41.592 42.059 -0.021 0.000 0.899 61 L HN 0.390 nan 8.230 nan 0.000 0.433 62 S N -1.221 114.414 115.700 -0.108 0.000 2.423 62 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 62 S C 2.092 176.597 174.600 -0.159 0.000 1.014 62 S CA 0.637 58.752 58.200 -0.142 0.000 0.965 62 S CB -0.566 62.515 63.200 -0.198 0.000 0.785 62 S HN 0.311 nan 8.310 nan 0.000 0.495 63 A N 1.459 124.161 122.820 -0.196 0.000 2.015 63 A HA 0.270 4.590 4.320 -0.000 0.000 0.219 63 A C 2.201 179.743 177.584 -0.071 0.000 1.163 63 A CA 0.970 52.914 52.037 -0.154 0.000 0.646 63 A CB -0.546 18.338 19.000 -0.192 0.000 0.806 63 A HN 0.542 nan 8.150 nan 0.000 0.448 64 L N -1.563 119.624 121.223 -0.059 0.000 2.253 64 L HA 0.110 4.450 4.340 -0.000 0.000 0.205 64 L C 2.163 179.019 176.870 -0.024 0.000 1.078 64 L CA 0.507 55.328 54.840 -0.033 0.000 0.805 64 L CB -0.060 41.983 42.059 -0.027 0.000 0.963 64 L HN 0.325 nan 8.230 nan 0.000 0.459 65 L N -1.128 120.077 121.223 -0.030 0.000 2.425 65 L HA 0.142 4.482 4.340 -0.000 0.000 0.215 65 L C 0.466 177.329 176.870 -0.011 0.000 1.065 65 L CA 0.043 54.871 54.840 -0.019 0.000 0.842 65 L CB 0.325 42.371 42.059 -0.022 0.000 1.033 65 L HN 0.049 nan 8.230 nan 0.000 0.474 66 L N 1.471 122.685 121.223 -0.015 0.000 2.325 66 L HA 0.359 4.699 4.340 -0.000 0.000 0.279 66 L C -1.902 175.000 176.870 0.054 0.000 1.054 66 L CA -1.941 52.907 54.840 0.012 0.000 0.804 66 L CB 0.934 42.984 42.059 -0.014 0.000 1.200 66 L HN -0.108 nan 8.230 nan 0.000 0.436 67 P HA 0.299 nan 4.420 nan 0.000 0.272 67 P C 0.025 177.368 177.300 0.072 0.000 1.240 67 P CA 0.150 63.281 63.100 0.052 0.000 0.791 67 P CB 0.894 32.610 31.700 0.026 0.000 0.978 68 G N 0.925 109.726 108.800 0.002 0.000 2.795 68 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.664 68 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.664 68 G C -0.640 174.241 174.900 -0.032 0.000 1.381 68 G CA -0.327 44.717 45.100 -0.094 0.000 0.853 68 G HN 1.015 nan 8.290 nan 0.000 0.545 69 N N -1.221 117.421 118.700 -0.096 0.000 2.563 69 N HA 0.631 5.371 4.740 -0.000 0.000 0.288 69 N C 1.049 176.628 175.510 0.115 0.000 1.246 69 N CA -0.530 52.546 53.050 0.043 0.000 0.946 69 N CB 0.976 39.489 38.487 0.044 0.000 1.213 69 N HN 0.638 nan 8.380 nan 0.000 0.578 70 F N 0.595 120.604 119.950 0.099 0.000 2.171 70 F HA -0.009 4.517 4.527 -0.000 0.000 0.300 70 F C 1.980 177.840 175.800 0.101 0.000 1.090 70 F CA 1.494 59.592 58.000 0.163 0.000 1.293 70 F CB -0.028 39.049 39.000 0.128 0.000 1.013 70 F HN 0.614 nan 8.300 nan 0.000 0.486 71 E N -0.817 119.420 120.200 0.063 0.000 2.118 71 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 71 E C 2.376 178.895 176.600 -0.135 0.000 0.992 71 E CA 1.390 57.764 56.400 -0.043 0.000 0.804 71 E CB -0.417 29.298 29.700 0.024 0.000 0.741 71 E HN 0.361 nan 8.360 nan 0.000 0.458 72 S N -0.030 115.568 115.700 -0.170 0.000 2.368 72 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 72 S C 1.731 176.169 174.600 -0.270 0.000 1.030 72 S CA 1.327 59.384 58.200 -0.239 0.000 0.999 72 S CB -0.208 62.795 63.200 -0.327 0.000 0.844 72 S HN 0.373 nan 8.310 nan 0.000 0.459 73 H N 0.465 119.434 119.070 -0.167 0.000 2.457 73 H HA 0.160 4.715 4.556 -0.000 0.000 0.294 73 H C 2.000 177.187 175.328 -0.236 0.000 1.064 73 H CA 1.374 57.311 56.048 -0.186 0.000 1.330 73 H CB -0.064 29.586 29.762 -0.185 0.000 1.395 73 H HN 0.293 nan 8.280 nan 0.000 0.541 74 L N 0.428 121.505 121.223 -0.244 0.000 2.093 74 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 74 L C 2.116 178.922 176.870 -0.107 0.000 1.085 74 L CA 0.920 55.628 54.840 -0.219 0.000 0.755 74 L CB -0.117 41.774 42.059 -0.279 0.000 0.904 74 L HN 0.329 nan 8.230 nan 0.000 0.435 75 E N -0.041 120.100 120.200 -0.098 0.000 2.268 75 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 75 E C 2.109 178.682 176.600 -0.045 0.000 0.995 75 E CA 0.888 57.251 56.400 -0.062 0.000 0.836 75 E CB -0.089 29.573 29.700 -0.064 0.000 0.763 75 E HN 0.314 nan 8.360 nan 0.000 0.491 76 L N 0.342 121.539 121.223 -0.044 0.000 2.313 76 L HA -0.081 4.259 4.340 -0.000 0.000 0.214 76 L C 2.096 178.962 176.870 -0.007 0.000 1.119 76 L CA 0.704 55.533 54.840 -0.017 0.000 0.809 76 L CB 0.083 42.147 42.059 0.008 0.000 0.933 76 L HN -0.120 nan 8.230 nan 0.000 0.449 77 V N -0.734 119.172 119.914 -0.014 0.000 2.548 77 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 77 V C 1.338 177.430 176.094 -0.003 0.000 1.055 77 V CA 1.210 63.507 62.300 -0.005 0.000 1.065 77 V CB -0.740 31.078 31.823 -0.009 0.000 0.681 77 V HN 0.412 nan 8.190 nan 0.000 0.462 78 K N 0.439 120.833 120.400 -0.009 0.000 3.192 78 K HA 0.258 4.578 4.320 -0.000 0.000 0.269 78 K C 0.876 177.474 176.600 -0.004 0.000 1.270 78 K CA -0.050 56.235 56.287 -0.005 0.000 1.249 78 K CB 0.283 32.778 32.500 -0.008 0.000 1.528 78 K HN 0.283 nan 8.250 nan 0.000 0.360 79 S N 0.420 116.119 115.700 -0.002 0.000 2.783 79 S HA 0.138 4.608 4.470 -0.000 0.000 0.205 79 S C 0.782 175.383 174.600 0.001 0.000 0.910 79 S CA -0.045 58.154 58.200 -0.001 0.000 0.861 79 S CB 0.158 63.357 63.200 -0.001 0.000 0.830 79 S HN 0.353 nan 8.310 nan 0.000 0.630 80 L N 2.980 124.205 121.223 0.004 0.000 3.108 80 L HA 0.356 4.695 4.340 -0.000 0.000 0.251 80 L C -0.084 176.790 176.870 0.007 0.000 1.315 80 L CA -0.552 54.291 54.840 0.005 0.000 1.048 80 L CB -0.443 41.619 42.059 0.005 0.000 1.432 80 L HN 0.509 nan 8.230 nan 0.000 0.543 81 C N -1.275 118.029 119.300 0.008 0.000 2.700 81 C HA 0.474 4.934 4.460 -0.000 0.000 0.397 81 C C 0.589 175.586 174.990 0.012 0.000 1.301 81 C CA -1.075 57.950 59.018 0.011 0.000 2.219 81 C CB -0.100 27.646 27.740 0.011 0.000 2.699 81 C HN 0.452 nan 8.230 nan 0.000 0.669 82 L N 0.534 121.767 121.223 0.016 0.000 2.171 82 L HA 0.700 5.040 4.340 -0.000 0.000 0.253 82 L C 1.248 178.130 176.870 0.021 0.000 1.054 82 L CA -0.423 54.426 54.840 0.016 0.000 0.927 82 L CB 0.772 42.840 42.059 0.015 0.000 1.513 82 L HN 1.007 nan 8.230 nan 0.000 0.471 83 G N -0.428 108.383 108.800 0.019 0.000 2.732 83 G HA2 0.145 4.105 3.960 -0.000 0.000 0.244 83 G HA3 0.145 4.105 3.960 -0.000 0.000 0.244 83 G C -2.046 172.874 174.900 0.033 0.000 1.226 83 G CA -0.592 44.520 45.100 0.020 0.000 0.860 83 G HN 0.449 nan 8.290 nan 0.000 0.583 84 P HA -0.051 nan 4.420 nan 0.000 0.221 84 P C 1.895 179.243 177.300 0.080 0.000 1.145 84 P CA 1.363 64.497 63.100 0.057 0.000 0.795 84 P CB 0.106 31.830 31.700 0.041 0.000 0.775 85 T N -0.463 114.118 114.554 0.044 0.000 2.821 85 T HA -0.112 4.237 4.350 -0.000 0.000 0.267 85 T C 1.631 176.388 174.700 0.094 0.000 1.046 85 T CA 0.863 62.989 62.100 0.042 0.000 1.139 85 T CB -0.774 68.089 68.868 -0.009 0.000 0.871 85 T HN 0.037 nan 8.240 nan 0.000 0.454 86 L N 0.065 121.329 121.223 0.069 0.000 2.240 86 L HA 0.209 4.549 4.340 -0.000 0.000 0.211 86 L C 1.928 178.850 176.870 0.087 0.000 1.106 86 L CA 0.996 55.877 54.840 0.069 0.000 0.793 86 L CB -0.337 41.748 42.059 0.043 0.000 0.927 86 L HN 0.120 nan 8.230 nan 0.000 0.446 87 I N -1.894 118.734 120.570 0.096 0.000 2.353 87 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 87 I C 2.111 178.306 176.117 0.130 0.000 1.119 87 I CA 1.162 62.520 61.300 0.097 0.000 1.417 87 I CB -0.437 37.613 38.000 0.084 0.000 1.078 87 I HN 0.266 nan 8.210 nan 0.000 0.421 88 Y N 1.083 121.409 120.300 0.044 0.000 2.224 88 Y HA -0.296 4.253 4.550 -0.000 0.000 0.289 88 Y C 2.539 178.494 175.900 0.091 0.000 1.146 88 Y CA 2.150 60.286 58.100 0.061 0.000 1.182 88 Y CB -0.414 38.062 38.460 0.026 0.000 0.983 88 Y HN 0.131 nan 8.280 nan 0.000 0.524 89 T N 0.130 114.798 114.554 0.190 0.000 2.821 89 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 89 T C 2.109 176.874 174.700 0.107 0.000 1.046 89 T CA 1.168 63.350 62.100 0.136 0.000 1.139 89 T CB -0.649 68.279 68.868 0.101 0.000 0.871 89 T HN 0.465 nan 8.240 nan 0.000 0.454 90 A N 1.908 124.774 122.820 0.076 0.000 1.898 90 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 90 A C 2.272 179.879 177.584 0.038 0.000 1.181 90 A CA 1.454 53.525 52.037 0.057 0.000 0.620 90 A CB -0.385 18.645 19.000 0.050 0.000 0.819 90 A HN 0.451 nan 8.150 nan 0.000 0.442 91 K N -1.618 118.788 120.400 0.010 0.000 2.057 91 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 91 K C 1.732 178.313 176.600 -0.031 0.000 1.050 91 K CA 1.411 57.680 56.287 -0.029 0.000 0.935 91 K CB -0.299 32.158 32.500 -0.072 0.000 0.715 91 K HN 0.465 nan 8.250 nan 0.000 0.439 92 F N 1.247 121.072 119.950 -0.208 0.000 2.186 92 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 92 F C 2.038 177.834 175.800 -0.007 0.000 1.090 92 F CA 1.566 59.480 58.000 -0.144 0.000 1.307 92 F CB -0.407 38.470 39.000 -0.205 0.000 1.019 92 F HN 0.017 nan 8.300 nan 0.000 0.489 93 G N 0.329 109.192 108.800 0.104 0.000 2.443 93 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 93 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 93 G C 1.540 176.446 174.900 0.009 0.000 1.131 93 G CA 0.914 46.046 45.100 0.053 0.000 0.775 93 G HN 0.326 nan 8.290 nan 0.000 0.547 94 I N 0.174 120.738 120.570 -0.011 0.000 2.429 94 I HA 0.057 4.227 4.170 -0.000 0.000 0.247 94 I C 2.690 178.774 176.117 -0.055 0.000 1.099 94 I CA 0.534 61.818 61.300 -0.027 0.000 1.422 94 I CB -0.790 37.195 38.000 -0.025 0.000 1.112 94 I HN 0.065 nan 8.210 nan 0.000 0.430 95 V N 0.427 120.291 119.914 -0.083 0.000 2.871 95 V HA -0.220 3.900 4.120 -0.000 0.000 0.256 95 V C 2.306 178.326 176.094 -0.123 0.000 1.082 95 V CA 1.016 63.255 62.300 -0.101 0.000 1.105 95 V CB -0.345 31.424 31.823 -0.090 0.000 0.713 95 V HN 0.239 nan 8.190 nan 0.000 0.473 96 F N 2.780 122.514 119.950 -0.360 0.000 2.075 96 F HA -0.024 4.503 4.527 -0.000 0.000 0.297 96 F C -0.012 175.714 175.800 -0.123 0.000 1.113 96 F CA 2.205 59.978 58.000 -0.378 0.000 1.218 96 F CB -1.279 37.339 39.000 -0.638 0.000 0.984 96 F HN 0.255 nan 8.300 nan 0.000 0.472 97 P HA -0.153 nan 4.420 nan 0.000 0.221 97 P C 2.295 179.576 177.300 -0.031 0.000 1.150 97 P CA 1.333 64.424 63.100 -0.016 0.000 0.800 97 P CB -0.170 31.547 31.700 0.027 0.000 0.787 98 L N -1.158 120.019 121.223 -0.077 0.000 1.976 98 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 98 L C 2.563 179.365 176.870 -0.114 0.000 1.071 98 L CA 1.642 56.423 54.840 -0.098 0.000 0.746 98 L CB -0.538 41.450 42.059 -0.119 0.000 0.890 98 L HN -0.099 nan 8.230 nan 0.000 0.432 99 M N -1.149 118.367 119.600 -0.140 0.000 2.080 99 M HA -0.285 4.195 4.480 -0.000 0.000 0.260 99 M C 2.237 178.499 176.300 -0.063 0.000 1.068 99 M CA 1.760 56.969 55.300 -0.152 0.000 1.109 99 M CB -1.454 31.133 32.600 -0.023 0.000 1.342 99 M HN 0.306 nan 8.290 nan 0.000 0.405 100 Y N 0.181 120.369 120.300 -0.186 0.000 2.070 100 Y HA -0.331 4.218 4.550 -0.000 0.000 0.280 100 Y C 2.706 178.608 175.900 0.004 0.000 1.148 100 Y CA 2.625 60.659 58.100 -0.110 0.000 1.125 100 Y CB -0.861 37.444 38.460 -0.259 0.000 0.975 100 Y HN 0.405 nan 8.280 nan 0.000 0.492 101 H N -0.718 118.321 119.070 -0.053 0.000 2.387 101 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 101 H C 2.033 177.259 175.328 -0.169 0.000 1.099 101 H CA 2.367 58.316 56.048 -0.165 0.000 1.315 101 H CB -0.257 29.381 29.762 -0.207 0.000 1.380 101 H HN 0.400 nan 8.280 nan 0.000 0.513 102 T N -0.620 113.841 114.554 -0.155 0.000 2.674 102 T HA -0.195 4.154 4.350 -0.000 0.000 0.265 102 T C 1.626 176.115 174.700 -0.352 0.000 1.039 102 T CA 1.679 63.589 62.100 -0.316 0.000 1.150 102 T CB -0.549 68.006 68.868 -0.523 0.000 0.864 102 T HN 0.506 nan 8.240 nan 0.000 0.427 103 W N 1.751 122.936 121.300 -0.193 0.000 2.379 103 W HA 0.009 4.669 4.660 -0.000 0.000 0.307 103 W C 2.661 179.003 176.519 -0.295 0.000 1.200 103 W CA 0.328 57.540 57.345 -0.221 0.000 1.297 103 W CB -0.445 28.887 29.460 -0.213 0.000 1.140 103 W HN 0.240 nan 8.180 nan 0.000 0.507 104 N N 0.488 119.081 118.700 -0.178 0.000 2.289 104 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 104 N C 1.879 177.253 175.510 -0.228 0.000 1.016 104 N CA 1.403 54.277 53.050 -0.294 0.000 0.872 104 N CB -0.440 37.793 38.487 -0.424 0.000 0.973 104 N HN 0.220 nan 8.380 nan 0.000 0.433 105 G N 1.353 110.076 108.800 -0.128 0.000 2.402 105 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 105 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 105 G C 1.655 176.474 174.900 -0.136 0.000 1.162 105 G CA 0.321 45.355 45.100 -0.111 0.000 0.777 105 G HN 0.263 nan 8.290 nan 0.000 0.539 106 I N 0.127 120.615 120.570 -0.137 0.000 2.163 106 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 106 I C 2.841 178.830 176.117 -0.212 0.000 1.085 106 I CA 1.364 62.594 61.300 -0.116 0.000 1.347 106 I CB -0.240 37.745 38.000 -0.025 0.000 1.044 106 I HN 0.116 nan 8.210 nan 0.000 0.408 107 R N 0.080 120.375 120.500 -0.342 0.000 2.091 107 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 107 R C 2.347 178.027 176.300 -1.033 0.000 1.136 107 R CA 1.816 57.501 56.100 -0.691 0.000 0.959 107 R CB -0.296 29.524 30.300 -0.799 0.000 0.856 107 R HN 0.406 nan 8.270 nan 0.000 0.437 108 H N -0.253 118.362 119.070 -0.759 0.000 2.353 108 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 108 H C 1.951 177.187 175.328 -0.155 0.000 1.090 108 H CA 2.008 57.803 56.048 -0.423 0.000 1.327 108 H CB 0.033 29.608 29.762 -0.311 0.000 1.383 108 H HN 0.147 nan 8.280 nan 0.000 0.508 109 L N -0.323 120.869 121.223 -0.051 0.000 2.056 109 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 109 L C 2.091 178.955 176.870 -0.009 0.000 1.078 109 L CA 0.946 55.779 54.840 -0.011 0.000 0.749 109 L CB -0.274 41.766 42.059 -0.033 0.000 0.901 109 L HN 0.309 nan 8.230 nan 0.000 0.433 110 I N -1.486 119.033 120.570 -0.085 0.000 2.286 110 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 110 I C 2.279 178.447 176.117 0.084 0.000 1.115 110 I CA 1.203 62.476 61.300 -0.045 0.000 1.392 110 I CB -0.370 37.559 38.000 -0.119 0.000 1.065 110 I HN 0.374 nan 8.210 nan 0.000 0.418 111 W N 1.371 122.642 121.300 -0.048 0.000 2.363 111 W HA -0.164 4.496 4.660 0.000 0.000 0.296 111 W C 2.267 178.770 176.519 -0.027 0.000 1.212 111 W CA 0.851 58.163 57.345 -0.055 0.000 1.260 111 W CB -1.170 28.227 29.460 -0.105 0.000 1.131 111 W HN 0.217 nan 8.180 nan 0.000 0.530 112 D N -0.348 120.184 120.400 0.220 0.000 2.219 112 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 112 D C 2.120 178.471 176.300 0.084 0.000 0.970 112 D CA 0.882 54.961 54.000 0.130 0.000 0.851 112 D CB -0.531 40.332 40.800 0.104 0.000 0.943 112 D HN 0.046 nan 8.370 nan 0.000 0.488 113 L N -0.464 120.805 121.223 0.078 0.000 2.465 113 L HA 0.143 4.482 4.340 -0.000 0.000 0.224 113 L C 1.706 178.608 176.870 0.054 0.000 1.145 113 L CA 1.024 55.895 54.840 0.052 0.000 0.834 113 L CB -0.306 41.777 42.059 0.039 0.000 0.944 113 L HN 0.226 nan 8.230 nan 0.000 0.451 114 G N -1.294 107.551 108.800 0.075 0.000 2.144 114 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.218 114 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.218 114 G C 0.425 175.363 174.900 0.062 0.000 0.988 114 G CA -0.228 44.905 45.100 0.055 0.000 0.659 114 G HN 0.302 nan 8.290 nan 0.000 0.522 115 K N -0.427 120.033 120.400 0.100 0.000 2.203 115 K HA 0.577 4.897 4.320 -0.000 0.000 0.251 115 K C 1.121 177.824 176.600 0.172 0.000 0.944 115 K CA -0.349 55.996 56.287 0.097 0.000 0.829 115 K CB 1.731 34.271 32.500 0.067 0.000 1.125 115 K HN 1.190 nan 8.250 nan 0.000 0.430 116 G N 1.467 110.343 108.800 0.128 0.000 2.160 116 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 116 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 116 G C 0.147 175.149 174.900 0.171 0.000 1.008 116 G CA -0.065 45.135 45.100 0.165 0.000 0.724 116 G HN 0.531 nan 8.290 nan 0.000 0.514 117 L N 1.739 122.990 121.223 0.046 0.000 2.928 117 L HA 0.335 4.675 4.340 -0.000 0.000 0.236 117 L C 1.363 178.177 176.870 -0.094 0.000 1.290 117 L CA 0.513 55.285 54.840 -0.114 0.000 1.099 117 L CB 0.007 41.963 42.059 -0.172 0.000 1.437 117 L HN 0.467 nan 8.230 nan 0.000 0.493 118 T N -4.964 109.570 114.554 -0.033 0.000 2.940 118 T HA 0.354 4.704 4.350 -0.000 0.000 0.288 118 T C 1.467 176.156 174.700 -0.018 0.000 1.033 118 T CA -0.864 61.219 62.100 -0.029 0.000 1.033 118 T CB 1.966 70.830 68.868 -0.007 0.000 1.079 118 T HN -0.165 nan 8.240 nan 0.000 0.496 119 I N 1.592 122.151 120.570 -0.019 0.000 2.208 119 I HA -0.035 4.135 4.170 -0.000 0.000 0.245 119 I C -0.334 175.793 176.117 0.016 0.000 1.097 119 I CA 0.677 61.974 61.300 -0.005 0.000 1.363 119 I CB -2.486 35.512 38.000 -0.004 0.000 1.051 119 I HN 0.607 nan 8.210 nan 0.000 0.413 120 P HA -0.164 nan 4.420 nan 0.000 0.217 120 P C 1.693 179.015 177.300 0.036 0.000 1.150 120 P CA 1.393 64.507 63.100 0.024 0.000 0.832 120 P CB -0.079 31.631 31.700 0.017 0.000 0.787 121 Q N -0.971 118.854 119.800 0.041 0.000 2.167 121 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 121 Q C 2.215 178.276 176.000 0.103 0.000 0.970 121 Q CA 0.820 56.661 55.803 0.064 0.000 0.855 121 Q CB -0.506 28.275 28.738 0.071 0.000 0.911 121 Q HN 0.136 nan 8.270 nan 0.000 0.438 122 L N -0.065 121.221 121.223 0.105 0.000 1.994 122 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 122 L C 2.345 179.290 176.870 0.125 0.000 1.071 122 L CA 1.962 56.894 54.840 0.152 0.000 0.745 122 L CB -0.939 41.168 42.059 0.080 0.000 0.892 122 L HN 0.210 nan 8.230 nan 0.000 0.431 123 T N -1.754 112.849 114.554 0.083 0.000 2.788 123 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 123 T C 1.822 176.557 174.700 0.059 0.000 1.044 123 T CA 1.168 63.312 62.100 0.072 0.000 1.139 123 T CB -0.188 68.713 68.868 0.056 0.000 0.867 123 T HN 0.367 nan 8.240 nan 0.000 0.454 124 Q N 1.212 121.042 119.800 0.049 0.000 1.942 124 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 124 Q C 2.869 178.881 176.000 0.020 0.000 0.987 124 Q CA 1.837 57.658 55.803 0.030 0.000 0.844 124 Q CB -0.349 28.404 28.738 0.024 0.000 0.911 124 Q HN 0.674 nan 8.270 nan 0.000 0.423 125 S N 0.036 115.753 115.700 0.027 0.000 2.419 125 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 125 S C 1.972 176.562 174.600 -0.017 0.000 1.019 125 S CA 1.135 59.329 58.200 -0.009 0.000 0.982 125 S CB -0.753 62.443 63.200 -0.007 0.000 0.789 125 S HN 0.480 nan 8.310 nan 0.000 0.490 126 G N 1.400 110.225 108.800 0.041 0.000 2.421 126 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 126 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 126 G C 1.433 176.362 174.900 0.048 0.000 1.171 126 G CA 0.964 46.101 45.100 0.061 0.000 0.775 126 G HN 0.490 nan 8.290 nan 0.000 0.543 127 V N 0.544 120.482 119.914 0.039 0.000 2.358 127 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 127 V C 3.042 179.131 176.094 -0.010 0.000 1.047 127 V CA 1.365 63.683 62.300 0.030 0.000 1.035 127 V CB -0.252 31.587 31.823 0.027 0.000 0.658 127 V HN 0.240 nan 8.190 nan 0.000 0.452 128 V N -0.360 119.529 119.914 -0.041 0.000 2.343 128 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 128 V C 2.420 178.419 176.094 -0.159 0.000 1.051 128 V CA 1.883 64.124 62.300 -0.099 0.000 1.036 128 V CB -0.474 31.285 31.823 -0.105 0.000 0.654 128 V HN 0.404 nan 8.190 nan 0.000 0.451 129 V N -0.664 119.172 119.914 -0.129 0.000 2.295 129 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 129 V C 2.375 178.419 176.094 -0.082 0.000 1.049 129 V CA 1.877 64.089 62.300 -0.147 0.000 1.024 129 V CB -0.501 31.243 31.823 -0.132 0.000 0.648 129 V HN 0.421 nan 8.190 nan 0.000 0.447 130 L N -0.524 120.710 121.223 0.019 0.000 2.042 130 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 130 L C 2.202 179.109 176.870 0.062 0.000 1.076 130 L CA 1.912 56.818 54.840 0.110 0.000 0.749 130 L CB -0.569 41.572 42.059 0.136 0.000 0.893 130 L HN 0.183 nan 8.230 nan 0.000 0.432 131 I N -1.172 119.394 120.570 -0.007 0.000 2.202 131 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 131 I C 2.465 178.527 176.117 -0.093 0.000 1.091 131 I CA 1.272 62.557 61.300 -0.025 0.000 1.368 131 I CB -0.998 36.975 38.000 -0.044 0.000 1.058 131 I HN 0.241 nan 8.210 nan 0.000 0.410 132 L N 0.150 121.219 121.223 -0.257 0.000 2.191 132 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 132 L C 2.506 179.172 176.870 -0.340 0.000 1.103 132 L CA 1.195 55.725 54.840 -0.516 0.000 0.769 132 L CB -0.635 40.744 42.059 -1.134 0.000 0.908 132 L HN 0.249 nan 8.230 nan 0.000 0.438 133 T N -0.816 113.670 114.554 -0.113 0.000 2.674 133 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 133 T C 1.968 176.737 174.700 0.115 0.000 1.039 133 T CA 1.498 63.648 62.100 0.083 0.000 1.150 133 T CB -0.182 68.712 68.868 0.042 0.000 0.864 133 T HN 0.067 nan 8.240 nan 0.000 0.427 134 V N 1.589 121.614 119.914 0.184 0.000 2.343 134 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 134 V C 2.496 178.749 176.094 0.265 0.000 1.051 134 V CA 1.521 64.017 62.300 0.326 0.000 1.036 134 V CB -0.761 31.236 31.823 0.290 0.000 0.654 134 V HN 0.407 nan 8.190 nan 0.000 0.451 135 L N 0.832 122.144 121.223 0.148 0.000 2.027 135 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 135 L C 2.680 179.646 176.870 0.159 0.000 1.074 135 L CA 1.945 56.859 54.840 0.123 0.000 0.745 135 L CB -0.711 41.370 42.059 0.037 0.000 0.898 135 L HN 0.541 nan 8.230 nan 0.000 0.433 136 S N -2.056 113.750 115.700 0.177 0.000 2.481 136 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 136 S C 1.942 176.656 174.600 0.190 0.000 0.996 136 S CA 0.984 59.322 58.200 0.230 0.000 0.942 136 S CB -0.079 63.377 63.200 0.426 0.000 0.768 136 S HN 0.264 nan 8.310 nan 0.000 0.520 137 S N 0.980 116.801 115.700 0.202 0.000 2.425 137 S HA 0.131 4.601 4.470 -0.000 0.000 0.225 137 S C 1.812 176.612 174.600 0.332 0.000 1.024 137 S CA 0.722 59.023 58.200 0.169 0.000 0.951 137 S CB -0.205 63.066 63.200 0.119 0.000 0.796 137 S HN 0.421 nan 8.310 nan 0.000 0.498 138 V N 1.571 121.724 119.914 0.397 0.000 2.407 138 V HA -0.025 4.095 4.120 -0.000 0.000 0.245 138 V C 2.576 178.839 176.094 0.281 0.000 1.041 138 V CA 1.795 64.334 62.300 0.398 0.000 1.040 138 V CB -1.263 30.754 31.823 0.324 0.000 0.671 138 V HN 0.551 nan 8.190 nan 0.000 0.455 139 G N -0.353 108.571 108.800 0.207 0.000 2.418 139 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.217 139 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.217 139 G C 1.591 176.571 174.900 0.133 0.000 1.158 139 G CA 0.762 45.956 45.100 0.156 0.000 0.771 139 G HN 0.444 nan 8.290 nan 0.000 0.545 140 L N 0.445 121.738 121.223 0.116 0.000 2.131 140 L HA 0.105 4.445 4.340 -0.000 0.000 0.206 140 L C 3.247 180.150 176.870 0.055 0.000 1.087 140 L CA 0.739 55.622 54.840 0.071 0.000 0.767 140 L CB -0.204 41.880 42.059 0.041 0.000 0.917 140 L HN 0.297 nan 8.230 nan 0.000 0.441 141 A N -0.215 122.632 122.820 0.044 0.000 2.172 141 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 141 A C 2.159 179.784 177.584 0.069 0.000 1.154 141 A CA 1.328 53.322 52.037 -0.071 0.000 0.701 141 A CB -0.383 18.403 19.000 -0.357 0.000 0.789 141 A HN 0.372 nan 8.150 nan 0.000 0.465 142 A N -1.294 121.647 122.820 0.202 0.000 2.308 142 A HA 0.517 4.837 4.320 -0.000 0.000 0.217 142 A C 1.054 178.726 177.584 0.147 0.000 1.216 142 A CA -0.191 51.999 52.037 0.256 0.000 0.864 142 A CB -0.227 18.926 19.000 0.256 0.000 0.902 142 A HN 0.503 nan 8.150 nan 0.000 0.499 143 M N 0.000 119.664 119.600 0.107 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 143 M CA 0.000 55.346 55.300 0.077 0.000 0.988 143 M CB 0.000 32.635 32.600 0.058 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411