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 3abv_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 0.000 174.706 174.700 0.010 0.000 1.109 6 T CA 0.000 62.107 62.100 0.011 0.000 1.349 6 T CB 0.000 68.876 68.868 0.013 0.000 0.612 7 T N 1.804 116.366 114.554 0.013 0.000 2.912 7 T HA 0.744 5.093 4.350 -0.000 0.000 0.280 7 T C 1.880 176.588 174.700 0.014 0.000 0.989 7 T CA -0.057 62.050 62.100 0.012 0.000 0.995 7 T CB 1.211 70.087 68.868 0.013 0.000 1.077 7 T HN 0.969 nan 8.240 nan 0.000 0.531 8 A N 0.593 123.418 122.820 0.009 0.000 1.933 8 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 8 A C 2.319 179.915 177.584 0.019 0.000 1.175 8 A CA 1.702 53.742 52.037 0.006 0.000 0.628 8 A CB -0.867 18.132 19.000 -0.001 0.000 0.814 8 A HN 0.929 nan 8.150 nan 0.000 0.444 9 K N -0.255 120.160 120.400 0.025 0.000 2.057 9 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 9 K C 1.832 178.464 176.600 0.054 0.000 1.050 9 K CA 1.511 57.821 56.287 0.038 0.000 0.935 9 K CB -0.145 32.373 32.500 0.030 0.000 0.715 9 K HN 0.626 nan 8.250 nan 0.000 0.439 10 E N 0.374 120.601 120.200 0.044 0.000 2.150 10 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 10 E C 1.858 178.497 176.600 0.064 0.000 0.985 10 E CA 1.098 57.528 56.400 0.051 0.000 0.814 10 E CB 0.111 29.832 29.700 0.036 0.000 0.752 10 E HN 0.356 nan 8.360 nan 0.000 0.466 11 E N 0.261 120.493 120.200 0.053 0.000 2.072 11 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 11 E C 2.006 178.662 176.600 0.093 0.000 0.985 11 E CA 1.119 57.552 56.400 0.055 0.000 0.801 11 E CB 0.060 29.774 29.700 0.023 0.000 0.750 11 E HN 0.228 nan 8.360 nan 0.000 0.452 12 M N 0.197 119.856 119.600 0.099 0.000 2.099 12 M HA -0.136 4.343 4.480 -0.000 0.000 0.262 12 M C 2.302 178.810 176.300 0.347 0.000 1.067 12 M CA 1.083 56.488 55.300 0.174 0.000 1.124 12 M CB -0.067 32.636 32.600 0.173 0.000 1.353 12 M HN -0.008 nan 8.290 nan 0.000 0.410 13 E N 0.704 121.054 120.200 0.251 0.000 2.160 13 E HA -0.187 4.162 4.350 -0.000 0.000 0.195 13 E C 1.994 178.728 176.600 0.222 0.000 0.991 13 E CA 1.394 57.938 56.400 0.240 0.000 0.810 13 E CB 0.074 29.856 29.700 0.136 0.000 0.742 13 E HN 0.479 nan 8.360 nan 0.000 0.466 14 R N -0.926 119.676 120.500 0.169 0.000 2.100 14 R HA -0.024 4.315 4.340 -0.000 0.000 0.220 14 R C 2.302 178.662 176.300 0.099 0.000 1.091 14 R CA 0.773 56.941 56.100 0.114 0.000 0.986 14 R CB -0.402 29.943 30.300 0.074 0.000 0.888 14 R HN 0.133 nan 8.270 nan 0.000 0.444 15 F N 0.268 120.185 119.950 -0.055 0.000 2.063 15 F HA -0.296 4.231 4.527 -0.001 0.000 0.298 15 F C 1.398 177.060 175.800 -0.231 0.000 1.109 15 F CA 1.711 59.586 58.000 -0.208 0.000 1.212 15 F CB -0.276 38.505 39.000 -0.365 0.000 0.973 15 F HN 0.013 nan 8.300 nan 0.000 0.480 16 W N 0.821 122.189 121.300 0.113 0.000 2.436 16 W HA -0.069 4.591 4.660 0.000 0.000 0.284 16 W C 2.492 178.964 176.519 -0.078 0.000 1.225 16 W CA 1.021 58.358 57.345 -0.013 0.000 1.271 16 W CB -0.708 28.835 29.460 0.139 0.000 1.114 16 W HN 0.010 nan 8.180 nan 0.000 0.559 17 N N 0.583 119.380 118.700 0.162 0.000 2.166 17 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 17 N C 1.726 177.231 175.510 -0.009 0.000 1.019 17 N CA 1.254 54.348 53.050 0.073 0.000 0.856 17 N CB -0.216 38.310 38.487 0.066 0.000 0.993 17 N HN 0.242 nan 8.380 nan 0.000 0.426 18 K N 0.928 121.278 120.400 -0.084 0.000 2.007 18 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 18 K C 1.576 178.074 176.600 -0.170 0.000 1.047 18 K CA 0.862 57.072 56.287 -0.128 0.000 0.937 18 K CB 0.101 32.505 32.500 -0.161 0.000 0.718 18 K HN 0.164 nan 8.250 nan 0.000 0.438 19 N N 0.863 119.381 118.700 -0.303 0.000 2.171 19 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 19 N C 1.971 177.407 175.510 -0.123 0.000 1.021 19 N CA 0.841 53.714 53.050 -0.295 0.000 0.854 19 N CB -0.042 38.095 38.487 -0.584 0.000 0.994 19 N HN 0.155 nan 8.380 nan 0.000 0.426 20 L N 0.253 121.453 121.223 -0.039 0.000 2.141 20 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 20 L C 2.086 178.962 176.870 0.011 0.000 1.094 20 L CA 0.997 55.858 54.840 0.036 0.000 0.763 20 L CB -0.418 41.702 42.059 0.102 0.000 0.908 20 L HN 0.169 nan 8.230 nan 0.000 0.437 21 G N -0.974 107.822 108.800 -0.007 0.000 3.141 21 G HA2 0.047 4.007 3.960 -0.000 0.000 0.218 21 G HA3 0.047 4.007 3.960 -0.000 0.000 0.218 21 G C 0.492 175.381 174.900 -0.019 0.000 1.170 21 G CA 0.336 45.431 45.100 -0.008 0.000 0.769 21 G HN 0.373 nan 8.290 nan 0.000 0.546 22 S N -0.260 115.420 115.700 -0.033 0.000 2.681 22 S HA 0.333 4.803 4.470 -0.000 0.000 0.299 22 S C 0.582 175.167 174.600 -0.025 0.000 1.113 22 S CA -0.646 57.532 58.200 -0.037 0.000 1.013 22 S CB 1.485 64.648 63.200 -0.062 0.000 1.076 22 S HN 0.129 nan 8.310 nan 0.000 0.534 23 N N 0.221 118.908 118.700 -0.021 0.000 2.362 23 N HA 0.074 4.813 4.740 -0.000 0.000 0.211 23 N C -0.052 175.450 175.510 -0.013 0.000 1.170 23 N CA -0.369 52.673 53.050 -0.012 0.000 0.828 23 N CB -0.340 38.142 38.487 -0.008 0.000 1.034 23 N HN 0.451 nan 8.380 nan 0.000 0.475 24 R N 1.376 121.861 120.500 -0.025 0.000 2.491 24 R HA 0.238 4.578 4.340 -0.000 0.000 0.283 24 R C -1.957 174.338 176.300 -0.009 0.000 1.072 24 R CA -1.069 55.016 56.100 -0.025 0.000 1.048 24 R CB 0.111 30.379 30.300 -0.053 0.000 0.983 24 R HN 0.292 nan 8.270 nan 0.000 0.450 25 P HA 0.228 nan 4.420 nan 0.000 0.293 25 P C -0.777 176.543 177.300 0.034 0.000 1.291 25 P CA -0.647 62.466 63.100 0.021 0.000 0.867 25 P CB 0.960 32.673 31.700 0.021 0.000 1.074 26 L N 1.846 123.104 121.223 0.059 0.000 2.361 26 L HA 0.125 4.465 4.340 -0.000 0.000 0.278 26 L C 0.980 177.912 176.870 0.105 0.000 1.113 26 L CA -0.306 54.587 54.840 0.089 0.000 0.849 26 L CB 0.462 42.599 42.059 0.130 0.000 1.155 26 L HN 0.523 nan 8.230 nan 0.000 0.452 27 S N 5.078 120.836 115.700 0.098 0.000 2.546 27 S HA 0.180 4.649 4.470 -0.000 0.000 0.290 27 S C -2.091 172.605 174.600 0.160 0.000 1.290 27 S CA -1.361 56.898 58.200 0.099 0.000 1.069 27 S CB -0.027 63.222 63.200 0.081 0.000 0.846 27 S HN 0.399 nan 8.310 nan 0.000 0.495 28 P HA 0.089 nan 4.420 nan 0.000 0.267 28 P C 0.335 177.675 177.300 0.066 0.000 1.200 28 P CA 0.044 63.146 63.100 0.003 0.000 0.772 28 P CB 0.401 32.084 31.700 -0.028 0.000 0.855 29 H N 2.751 121.840 119.070 0.031 0.000 3.287 29 H HA 0.065 4.621 4.556 -0.000 0.000 0.151 29 H C 1.668 177.002 175.328 0.009 0.000 1.116 29 H CA -0.017 56.043 56.048 0.019 0.000 1.132 29 H CB -0.555 29.199 29.762 -0.013 0.000 1.219 29 H HN 0.249 nan 8.280 nan 0.000 0.361 30 I N 1.879 122.413 120.570 -0.059 0.000 2.567 30 I HA -0.094 4.076 4.170 -0.000 0.000 0.257 30 I C 1.415 177.480 176.117 -0.087 0.000 1.184 30 I CA 1.467 62.728 61.300 -0.065 0.000 1.451 30 I CB -1.637 36.359 38.000 -0.006 0.000 1.089 30 I HN 0.180 nan 8.210 nan 0.000 0.441 31 T N 2.855 117.333 114.554 -0.127 0.000 2.821 31 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 31 T C 1.796 176.493 174.700 -0.005 0.000 1.046 31 T CA 2.151 64.217 62.100 -0.056 0.000 1.139 31 T CB -0.255 68.560 68.868 -0.089 0.000 0.871 31 T HN 0.658 nan 8.240 nan 0.000 0.454 32 I N -3.813 116.755 120.570 -0.004 0.000 4.456 32 I HA 0.419 4.589 4.170 -0.000 0.000 0.329 32 I C 0.422 176.544 176.117 0.008 0.000 1.313 32 I CA -0.989 60.321 61.300 0.016 0.000 1.205 32 I CB -0.358 37.651 38.000 0.016 0.000 1.179 32 I HN -0.071 nan 8.210 nan 0.000 0.419 33 Y N 3.326 123.566 120.300 -0.101 0.000 2.497 33 Y HA 0.302 4.852 4.550 -0.001 0.000 0.334 33 Y C 1.057 176.854 175.900 -0.172 0.000 1.199 33 Y CA -0.303 57.725 58.100 -0.120 0.000 1.425 33 Y CB 0.496 38.878 38.460 -0.130 0.000 1.291 33 Y HN 0.104 nan 8.280 nan 0.000 0.562 34 R N 5.216 125.411 120.500 -0.509 0.000 2.458 34 R HA -0.043 4.297 4.340 -0.000 0.000 0.303 34 R C -1.143 175.148 176.300 -0.014 0.000 1.013 34 R CA -0.003 55.962 56.100 -0.224 0.000 1.026 34 R CB 0.139 30.258 30.300 -0.302 0.000 0.948 34 R HN 0.693 nan 8.270 nan 0.000 0.417 35 W N 3.778 125.114 121.300 0.060 0.000 2.264 35 W HA 0.028 4.688 4.660 -0.000 0.000 0.331 35 W C 0.357 176.922 176.519 0.076 0.000 1.364 35 W CA 0.336 57.733 57.345 0.087 0.000 1.253 35 W CB 0.694 30.192 29.460 0.064 0.000 1.215 35 W HN 0.568 nan 8.180 nan 0.000 0.561 36 S N 2.518 118.430 115.700 0.353 0.000 2.599 36 S HA 0.371 4.841 4.470 -0.000 0.000 0.287 36 S C 0.010 174.764 174.600 0.257 0.000 1.105 36 S CA -1.020 57.326 58.200 0.242 0.000 0.899 36 S CB 1.760 65.062 63.200 0.169 0.000 1.100 36 S HN 0.475 nan 8.310 nan 0.000 0.482 37 L N 1.542 122.879 121.223 0.191 0.000 2.017 37 L HA 0.158 4.498 4.340 -0.000 0.000 0.208 37 L C -1.166 175.823 176.870 0.198 0.000 1.073 37 L CA 1.855 56.806 54.840 0.184 0.000 0.745 37 L CB -1.622 40.523 42.059 0.144 0.000 0.894 37 L HN 0.537 nan 8.230 nan 0.000 0.432 38 P HA -0.208 nan 4.420 nan 0.000 0.215 38 P C 2.037 179.446 177.300 0.182 0.000 1.157 38 P CA 1.558 64.755 63.100 0.162 0.000 0.874 38 P CB -0.154 31.601 31.700 0.092 0.000 0.790 39 M N -0.825 118.881 119.600 0.176 0.000 2.115 39 M HA -0.183 4.297 4.480 -0.000 0.000 0.258 39 M C 2.147 178.605 176.300 0.264 0.000 1.071 39 M CA 2.385 57.793 55.300 0.180 0.000 1.100 39 M CB -1.835 30.855 32.600 0.149 0.000 1.292 39 M HN -0.105 nan 8.290 nan 0.000 0.415 40 A N -0.361 122.669 122.820 0.351 0.000 1.948 40 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 40 A C 2.173 179.932 177.584 0.292 0.000 1.177 40 A CA 2.047 54.299 52.037 0.357 0.000 0.636 40 A CB -0.661 18.515 19.000 0.293 0.000 0.815 40 A HN 0.594 nan 8.150 nan 0.000 0.449 41 M N -1.300 118.479 119.600 0.299 0.000 2.319 41 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 41 M C 2.457 178.995 176.300 0.396 0.000 1.068 41 M CA 1.351 56.877 55.300 0.378 0.000 1.118 41 M CB -0.185 32.622 32.600 0.345 0.000 1.395 41 M HN 0.517 nan 8.290 nan 0.000 0.435 42 S N 0.983 116.875 115.700 0.321 0.000 2.368 42 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 42 S C 1.736 176.521 174.600 0.309 0.000 1.029 42 S CA 0.964 59.355 58.200 0.318 0.000 0.988 42 S CB -0.160 63.179 63.200 0.232 0.000 0.838 42 S HN 0.357 nan 8.310 nan 0.000 0.462 43 I N 0.853 121.584 120.570 0.268 0.000 2.142 43 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 43 I C 2.487 178.749 176.117 0.242 0.000 1.078 43 I CA 1.083 62.524 61.300 0.235 0.000 1.343 43 I CB -0.476 37.669 38.000 0.242 0.000 1.046 43 I HN 0.393 nan 8.210 nan 0.000 0.405 44 C N -0.404 119.053 119.300 0.262 0.000 2.422 44 C HA -0.201 4.259 4.460 -0.000 0.000 0.279 44 C C 2.768 178.002 174.990 0.407 0.000 1.305 44 C CA 1.021 60.164 59.018 0.208 0.000 1.757 44 C CB -1.439 26.287 27.740 -0.023 0.000 1.962 44 C HN 0.526 nan 8.230 nan 0.000 0.499 45 H N 0.545 119.875 119.070 0.433 0.000 2.357 45 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 45 H C 2.553 178.064 175.328 0.305 0.000 1.082 45 H CA 1.475 57.751 56.048 0.381 0.000 1.342 45 H CB -0.045 29.847 29.762 0.216 0.000 1.389 45 H HN 0.186 nan 8.280 nan 0.000 0.511 46 R N -0.297 120.365 120.500 0.271 0.000 2.073 46 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 46 R C 2.524 178.876 176.300 0.086 0.000 1.134 46 R CA 1.149 57.339 56.100 0.151 0.000 0.952 46 R CB -1.001 29.386 30.300 0.145 0.000 0.850 46 R HN 0.521 nan 8.270 nan 0.000 0.433 47 G N 0.446 109.310 108.800 0.107 0.000 2.459 47 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 47 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 47 G C 1.530 176.445 174.900 0.024 0.000 1.183 47 G CA 1.757 46.895 45.100 0.064 0.000 0.776 47 G HN 0.488 nan 8.290 nan 0.000 0.552 48 T N -0.749 113.835 114.554 0.049 0.000 2.788 48 T HA 0.045 4.395 4.350 -0.000 0.000 0.268 48 T C 2.446 177.018 174.700 -0.214 0.000 1.044 48 T CA 1.634 63.729 62.100 -0.007 0.000 1.139 48 T CB -0.751 68.206 68.868 0.148 0.000 0.867 48 T HN 0.290 nan 8.240 nan 0.000 0.454 49 G N 1.609 110.245 108.800 -0.273 0.000 2.446 49 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 49 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 49 G C 1.545 176.290 174.900 -0.258 0.000 1.168 49 G CA 0.862 45.667 45.100 -0.491 0.000 0.771 49 G HN 0.554 nan 8.290 nan 0.000 0.551 50 I N 1.340 121.838 120.570 -0.120 0.000 2.142 50 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 50 I C 3.336 179.407 176.117 -0.076 0.000 1.078 50 I CA 1.032 62.289 61.300 -0.071 0.000 1.343 50 I CB -0.270 37.717 38.000 -0.023 0.000 1.046 50 I HN 0.248 nan 8.210 nan 0.000 0.405 51 A N 0.609 123.387 122.820 -0.069 0.000 1.917 51 A HA -0.219 4.100 4.320 -0.000 0.000 0.219 51 A C 2.156 179.695 177.584 -0.076 0.000 1.182 51 A CA 1.637 53.642 52.037 -0.053 0.000 0.633 51 A CB -0.774 18.206 19.000 -0.032 0.000 0.819 51 A HN 0.309 nan 8.150 nan 0.000 0.448 52 L N 0.005 121.148 121.223 -0.133 0.000 2.046 52 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 52 L C 2.791 179.589 176.870 -0.120 0.000 1.077 52 L CA 2.229 56.979 54.840 -0.150 0.000 0.747 52 L CB -1.094 40.815 42.059 -0.250 0.000 0.896 52 L HN 0.354 nan 8.230 nan 0.000 0.432 53 S N -0.576 115.052 115.700 -0.120 0.000 2.383 53 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 53 S C 2.149 176.722 174.600 -0.045 0.000 1.026 53 S CA 0.937 59.089 58.200 -0.081 0.000 0.981 53 S CB -0.369 62.785 63.200 -0.077 0.000 0.818 53 S HN 0.501 nan 8.310 nan 0.000 0.472 54 A N 1.634 124.430 122.820 -0.039 0.000 1.908 54 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 54 A C 2.316 179.899 177.584 -0.001 0.000 1.181 54 A CA 1.778 53.805 52.037 -0.016 0.000 0.627 54 A CB -1.389 17.602 19.000 -0.014 0.000 0.818 54 A HN 0.519 nan 8.150 nan 0.000 0.445 55 G N -0.824 107.970 108.800 -0.010 0.000 2.402 55 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.216 55 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.216 55 G C 1.512 176.435 174.900 0.038 0.000 1.162 55 G CA 1.115 46.223 45.100 0.013 0.000 0.777 55 G HN 0.301 nan 8.290 nan 0.000 0.539 56 V N 1.033 120.946 119.914 -0.003 0.000 2.295 56 V HA -0.170 3.949 4.120 -0.000 0.000 0.246 56 V C 3.123 179.257 176.094 0.067 0.000 1.049 56 V CA 2.278 64.583 62.300 0.007 0.000 1.024 56 V CB -0.477 31.320 31.823 -0.044 0.000 0.648 56 V HN 0.355 nan 8.190 nan 0.000 0.447 57 S N -0.184 115.536 115.700 0.034 0.000 2.402 57 S HA -0.107 4.362 4.470 -0.000 0.000 0.229 57 S C 1.812 176.438 174.600 0.043 0.000 1.021 57 S CA 1.078 59.297 58.200 0.032 0.000 0.974 57 S CB -0.278 62.927 63.200 0.009 0.000 0.800 57 S HN 0.308 nan 8.310 nan 0.000 0.484 58 L N 0.187 121.443 121.223 0.053 0.000 2.141 58 L HA 0.102 4.441 4.340 -0.000 0.000 0.209 58 L C 1.807 178.711 176.870 0.057 0.000 1.094 58 L CA 1.361 56.227 54.840 0.044 0.000 0.763 58 L CB -1.018 41.069 42.059 0.046 0.000 0.908 58 L HN 0.295 nan 8.230 nan 0.000 0.437 59 F N -0.116 119.814 119.950 -0.032 0.000 2.206 59 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 59 F C 2.209 177.982 175.800 -0.045 0.000 1.090 59 F CA 1.376 59.354 58.000 -0.037 0.000 1.323 59 F CB -0.336 38.640 39.000 -0.041 0.000 1.028 59 F HN 0.089 nan 8.300 nan 0.000 0.492 60 G N 0.037 108.914 108.800 0.128 0.000 2.394 60 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.215 60 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.215 60 G C 1.484 176.362 174.900 -0.036 0.000 1.165 60 G CA 0.734 45.861 45.100 0.044 0.000 0.784 60 G HN 0.251 nan 8.290 nan 0.000 0.535 61 L N 1.974 123.179 121.223 -0.029 0.000 2.027 61 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 61 L C 3.266 180.094 176.870 -0.070 0.000 1.074 61 L CA 2.119 56.936 54.840 -0.038 0.000 0.745 61 L CB -0.855 41.191 42.059 -0.021 0.000 0.898 61 L HN 0.397 nan 8.230 nan 0.000 0.433 62 S N -0.917 114.718 115.700 -0.109 0.000 2.419 62 S HA -0.122 4.347 4.470 -0.000 0.000 0.233 62 S C 2.050 176.537 174.600 -0.189 0.000 1.016 62 S CA 0.761 58.873 58.200 -0.146 0.000 0.974 62 S CB -0.662 62.424 63.200 -0.190 0.000 0.786 62 S HN 0.319 nan 8.310 nan 0.000 0.492 63 A N 1.106 123.785 122.820 -0.235 0.000 2.067 63 A HA 0.302 4.622 4.320 -0.000 0.000 0.219 63 A C 2.162 179.692 177.584 -0.091 0.000 1.158 63 A CA 0.838 52.754 52.037 -0.202 0.000 0.661 63 A CB -0.494 18.365 19.000 -0.235 0.000 0.801 63 A HN 0.552 nan 8.150 nan 0.000 0.452 64 L N -1.420 119.762 121.223 -0.068 0.000 2.316 64 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 64 L C 2.168 179.023 176.870 -0.024 0.000 1.070 64 L CA 0.419 55.238 54.840 -0.035 0.000 0.820 64 L CB -0.033 42.010 42.059 -0.027 0.000 0.992 64 L HN 0.339 nan 8.230 nan 0.000 0.466 65 L N -0.777 120.429 121.223 -0.029 0.000 2.253 65 L HA 0.103 4.442 4.340 -0.000 0.000 0.205 65 L C 0.636 177.504 176.870 -0.003 0.000 1.078 65 L CA 0.115 54.945 54.840 -0.015 0.000 0.805 65 L CB 0.133 42.181 42.059 -0.017 0.000 0.963 65 L HN 0.078 nan 8.230 nan 0.000 0.459 66 L N 1.348 122.570 121.223 -0.001 0.000 2.357 66 L HA 0.331 4.671 4.340 -0.000 0.000 0.273 66 L C -1.910 175.006 176.870 0.077 0.000 1.080 66 L CA -1.817 53.049 54.840 0.044 0.000 0.803 66 L CB 0.561 42.663 42.059 0.071 0.000 1.174 66 L HN -0.082 nan 8.230 nan 0.000 0.443 67 P HA 0.386 nan 4.420 nan 0.000 0.279 67 P C -0.230 177.100 177.300 0.051 0.000 1.276 67 P CA -0.026 63.103 63.100 0.047 0.000 0.801 67 P CB 1.084 32.790 31.700 0.009 0.000 1.127 68 G N 0.824 109.629 108.800 0.007 0.000 2.731 68 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 68 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 68 G C -0.232 174.705 174.900 0.062 0.000 1.395 68 G CA -0.403 44.665 45.100 -0.054 0.000 0.870 68 G HN 1.026 nan 8.290 nan 0.000 0.591 69 N N 0.084 118.812 118.700 0.047 0.000 2.347 69 N HA 0.434 5.174 4.740 -0.000 0.000 0.253 69 N C 1.310 176.991 175.510 0.285 0.000 1.274 69 N CA -0.129 53.011 53.050 0.151 0.000 0.941 69 N CB 0.491 39.041 38.487 0.105 0.000 1.200 69 N HN 0.650 nan 8.380 nan 0.000 0.514 70 F N 0.337 120.384 119.950 0.161 0.000 2.171 70 F HA -0.074 4.453 4.527 -0.000 0.000 0.300 70 F C 2.031 177.924 175.800 0.155 0.000 1.090 70 F CA 1.503 59.614 58.000 0.185 0.000 1.293 70 F CB -0.117 38.947 39.000 0.106 0.000 1.013 70 F HN 0.632 nan 8.300 nan 0.000 0.486 71 E N -0.917 119.333 120.200 0.085 0.000 2.077 71 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 71 E C 2.374 178.911 176.600 -0.105 0.000 0.989 71 E CA 1.382 57.762 56.400 -0.033 0.000 0.800 71 E CB -0.452 29.268 29.700 0.034 0.000 0.746 71 E HN 0.315 nan 8.360 nan 0.000 0.452 72 S N -0.373 115.265 115.700 -0.104 0.000 2.399 72 S HA -0.184 4.285 4.470 -0.000 0.000 0.231 72 S C 1.621 176.050 174.600 -0.284 0.000 1.022 72 S CA 1.272 59.356 58.200 -0.193 0.000 0.983 72 S CB -0.139 62.917 63.200 -0.239 0.000 0.803 72 S HN 0.347 nan 8.310 nan 0.000 0.480 73 H N 0.253 119.213 119.070 -0.183 0.000 2.403 73 H HA 0.233 4.789 4.556 -0.000 0.000 0.298 73 H C 2.036 177.205 175.328 -0.265 0.000 1.059 73 H CA 1.311 57.229 56.048 -0.216 0.000 1.363 73 H CB -0.052 29.565 29.762 -0.242 0.000 1.410 73 H HN 0.254 nan 8.280 nan 0.000 0.528 74 L N 0.416 121.474 121.223 -0.274 0.000 2.056 74 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 74 L C 2.171 178.969 176.870 -0.119 0.000 1.078 74 L CA 0.987 55.685 54.840 -0.237 0.000 0.749 74 L CB -0.142 41.740 42.059 -0.296 0.000 0.901 74 L HN 0.315 nan 8.230 nan 0.000 0.433 75 E N -0.015 120.120 120.200 -0.108 0.000 2.267 75 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 75 E C 2.057 178.620 176.600 -0.061 0.000 0.998 75 E CA 1.035 57.392 56.400 -0.071 0.000 0.830 75 E CB -0.111 29.548 29.700 -0.068 0.000 0.751 75 E HN 0.305 nan 8.360 nan 0.000 0.491 76 L N -0.123 121.057 121.223 -0.071 0.000 2.179 76 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 76 L C 2.158 179.011 176.870 -0.030 0.000 1.096 76 L CA 0.752 55.561 54.840 -0.051 0.000 0.779 76 L CB 0.027 42.053 42.059 -0.054 0.000 0.922 76 L HN -0.118 nan 8.230 nan 0.000 0.443 77 V N -0.558 119.337 119.914 -0.031 0.000 2.379 77 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 77 V C 2.391 178.479 176.094 -0.010 0.000 1.044 77 V CA 1.626 63.917 62.300 -0.014 0.000 1.036 77 V CB -0.687 31.128 31.823 -0.014 0.000 0.664 77 V HN 0.410 nan 8.190 nan 0.000 0.453 78 K N 0.155 120.545 120.400 -0.017 0.000 2.209 78 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 78 K C 2.420 179.015 176.600 -0.008 0.000 1.048 78 K CA 1.430 57.712 56.287 -0.009 0.000 0.940 78 K CB -0.272 32.221 32.500 -0.013 0.000 0.729 78 K HN 0.377 nan 8.250 nan 0.000 0.451 79 S N 1.433 117.125 115.700 -0.013 0.000 2.354 79 S HA -0.087 4.383 4.470 -0.000 0.000 0.219 79 S C 1.056 175.653 174.600 -0.006 0.000 1.035 79 S CA 0.919 59.112 58.200 -0.012 0.000 1.037 79 S CB -0.067 63.123 63.200 -0.017 0.000 0.956 79 S HN 0.220 nan 8.310 nan 0.000 0.428 80 L N 3.300 124.521 121.223 -0.003 0.000 2.391 80 L HA 0.163 4.503 4.340 -0.000 0.000 0.249 80 L C -0.048 176.825 176.870 0.005 0.000 1.308 80 L CA -0.798 54.042 54.840 0.001 0.000 1.209 80 L CB -0.629 41.432 42.059 0.003 0.000 1.401 80 L HN 0.466 nan 8.230 nan 0.000 0.416 81 C N 1.258 120.561 119.300 0.004 0.000 2.693 81 C HA 0.226 4.686 4.460 -0.000 0.000 0.393 81 C C 0.755 175.752 174.990 0.012 0.000 1.348 81 C CA -1.498 57.525 59.018 0.008 0.000 1.508 81 C CB -2.131 25.613 27.740 0.006 0.000 2.295 81 C HN 0.442 nan 8.230 nan 0.000 0.605 82 L N 3.579 124.812 121.223 0.017 0.000 2.453 82 L HA 0.509 4.849 4.340 -0.000 0.000 0.261 82 L C 1.403 178.287 176.870 0.024 0.000 1.179 82 L CA 0.226 55.079 54.840 0.021 0.000 0.813 82 L CB -0.046 42.030 42.059 0.028 0.000 1.110 82 L HN 0.837 nan 8.230 nan 0.000 0.466 83 G N 0.845 109.658 108.800 0.022 0.000 2.491 83 G HA2 0.171 4.131 3.960 -0.000 0.000 0.238 83 G HA3 0.171 4.131 3.960 -0.000 0.000 0.238 83 G C -1.776 173.144 174.900 0.033 0.000 1.277 83 G CA -0.822 44.291 45.100 0.021 0.000 0.851 83 G HN 0.516 nan 8.290 nan 0.000 0.573 84 P HA -0.180 nan 4.420 nan 0.000 0.217 84 P C 2.133 179.471 177.300 0.064 0.000 1.148 84 P CA 2.241 65.367 63.100 0.043 0.000 0.834 84 P CB 0.079 31.791 31.700 0.020 0.000 0.783 85 T N -3.075 111.500 114.554 0.036 0.000 2.896 85 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 85 T C 1.693 176.458 174.700 0.110 0.000 1.050 85 T CA 0.529 62.655 62.100 0.044 0.000 1.140 85 T CB -1.127 67.730 68.868 -0.018 0.000 0.877 85 T HN -0.055 nan 8.240 nan 0.000 0.457 86 L N 0.341 121.608 121.223 0.074 0.000 2.141 86 L HA 0.291 4.631 4.340 -0.000 0.000 0.209 86 L C 2.146 179.071 176.870 0.091 0.000 1.094 86 L CA 1.039 55.923 54.840 0.072 0.000 0.763 86 L CB -0.757 41.328 42.059 0.044 0.000 0.908 86 L HN 0.208 nan 8.230 nan 0.000 0.437 87 I N -1.969 118.662 120.570 0.101 0.000 2.439 87 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 87 I C 2.158 178.358 176.117 0.139 0.000 1.139 87 I CA 0.995 62.356 61.300 0.101 0.000 1.438 87 I CB -0.225 37.828 38.000 0.088 0.000 1.085 87 I HN 0.364 nan 8.210 nan 0.000 0.427 88 Y N 0.559 120.887 120.300 0.047 0.000 2.293 88 Y HA -0.243 4.307 4.550 -0.000 0.000 0.291 88 Y C 2.446 178.404 175.900 0.097 0.000 1.137 88 Y CA 2.015 60.155 58.100 0.067 0.000 1.202 88 Y CB -0.436 38.046 38.460 0.037 0.000 0.990 88 Y HN 0.079 nan 8.280 nan 0.000 0.537 89 T N 0.500 115.165 114.554 0.185 0.000 2.674 89 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 89 T C 2.138 176.892 174.700 0.091 0.000 1.039 89 T CA 1.567 63.738 62.100 0.119 0.000 1.150 89 T CB -0.782 68.144 68.868 0.097 0.000 0.864 89 T HN 0.480 nan 8.240 nan 0.000 0.427 90 A N 1.308 124.171 122.820 0.070 0.000 1.940 90 A HA -0.139 4.180 4.320 -0.000 0.000 0.219 90 A C 2.211 179.816 177.584 0.035 0.000 1.176 90 A CA 2.053 54.123 52.037 0.054 0.000 0.631 90 A CB -0.520 18.511 19.000 0.051 0.000 0.814 90 A HN 0.456 nan 8.150 nan 0.000 0.446 91 K N -1.749 118.657 120.400 0.011 0.000 2.097 91 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 91 K C 1.641 178.207 176.600 -0.057 0.000 1.050 91 K CA 1.410 57.678 56.287 -0.032 0.000 0.938 91 K CB -0.288 32.178 32.500 -0.057 0.000 0.718 91 K HN 0.439 nan 8.250 nan 0.000 0.442 92 F N 0.132 119.928 119.950 -0.256 0.000 2.259 92 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 92 F C 1.778 177.556 175.800 -0.038 0.000 1.088 92 F CA 1.478 59.354 58.000 -0.207 0.000 1.358 92 F CB -0.290 38.530 39.000 -0.300 0.000 1.040 92 F HN 0.053 nan 8.300 nan 0.000 0.505 93 G N 0.395 109.242 108.800 0.078 0.000 2.534 93 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 93 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 93 G C 1.479 176.384 174.900 0.008 0.000 1.128 93 G CA 0.784 45.910 45.100 0.043 0.000 0.784 93 G HN 0.304 nan 8.290 nan 0.000 0.542 94 I N 0.371 120.929 120.570 -0.020 0.000 2.385 94 I HA 0.042 4.212 4.170 -0.000 0.000 0.244 94 I C 2.790 178.870 176.117 -0.062 0.000 1.089 94 I CA 0.452 61.734 61.300 -0.031 0.000 1.410 94 I CB -0.979 37.005 38.000 -0.027 0.000 1.117 94 I HN -0.001 nan 8.210 nan 0.000 0.429 95 V N 0.795 120.649 119.914 -0.101 0.000 2.515 95 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 95 V C 2.362 178.372 176.094 -0.139 0.000 1.058 95 V CA 1.334 63.561 62.300 -0.122 0.000 1.064 95 V CB -0.576 31.176 31.823 -0.117 0.000 0.675 95 V HN 0.240 nan 8.190 nan 0.000 0.461 96 F N 2.445 122.165 119.950 -0.383 0.000 2.025 96 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 96 F C 0.124 175.859 175.800 -0.107 0.000 1.132 96 F CA 2.425 60.210 58.000 -0.359 0.000 1.191 96 F CB -1.525 37.161 39.000 -0.523 0.000 0.963 96 F HN 0.240 nan 8.300 nan 0.000 0.481 97 P HA -0.191 nan 4.420 nan 0.000 0.217 97 P C 2.401 179.672 177.300 -0.048 0.000 1.150 97 P CA 1.528 64.605 63.100 -0.039 0.000 0.832 97 P CB -0.274 31.437 31.700 0.018 0.000 0.787 98 L N -1.347 119.825 121.223 -0.085 0.000 1.989 98 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 98 L C 2.537 179.333 176.870 -0.124 0.000 1.071 98 L CA 1.838 56.614 54.840 -0.105 0.000 0.749 98 L CB -0.529 41.456 42.059 -0.124 0.000 0.890 98 L HN -0.062 nan 8.230 nan 0.000 0.431 99 M N -1.420 118.093 119.600 -0.144 0.000 2.132 99 M HA -0.247 4.233 4.480 -0.000 0.000 0.263 99 M C 2.202 178.464 176.300 -0.064 0.000 1.065 99 M CA 1.589 56.794 55.300 -0.159 0.000 1.122 99 M CB -1.394 31.197 32.600 -0.015 0.000 1.365 99 M HN 0.287 nan 8.290 nan 0.000 0.411 100 Y N 0.349 120.536 120.300 -0.188 0.000 2.070 100 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 100 Y C 2.683 178.587 175.900 0.006 0.000 1.148 100 Y CA 2.589 60.617 58.100 -0.119 0.000 1.125 100 Y CB -0.887 37.395 38.460 -0.297 0.000 0.975 100 Y HN 0.391 nan 8.280 nan 0.000 0.492 101 H N -0.678 118.324 119.070 -0.113 0.000 2.387 101 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 101 H C 2.004 177.226 175.328 -0.176 0.000 1.099 101 H CA 2.365 58.306 56.048 -0.179 0.000 1.315 101 H CB -0.221 29.423 29.762 -0.197 0.000 1.380 101 H HN 0.413 nan 8.280 nan 0.000 0.513 102 T N -0.684 113.764 114.554 -0.178 0.000 2.701 102 T HA -0.187 4.162 4.350 -0.000 0.000 0.263 102 T C 1.658 176.144 174.700 -0.357 0.000 1.040 102 T CA 1.605 63.504 62.100 -0.336 0.000 1.147 102 T CB -0.582 67.953 68.868 -0.556 0.000 0.865 102 T HN 0.502 nan 8.240 nan 0.000 0.426 103 W N 1.829 123.011 121.300 -0.196 0.000 2.355 103 W HA -0.016 4.644 4.660 -0.000 0.000 0.309 103 W C 2.675 179.011 176.519 -0.305 0.000 1.206 103 W CA 0.372 57.585 57.345 -0.220 0.000 1.284 103 W CB -0.454 28.890 29.460 -0.194 0.000 1.145 103 W HN 0.238 nan 8.180 nan 0.000 0.502 104 N N 0.572 119.150 118.700 -0.204 0.000 2.289 104 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 104 N C 1.880 177.190 175.510 -0.334 0.000 1.016 104 N CA 1.418 54.258 53.050 -0.350 0.000 0.872 104 N CB -0.463 37.714 38.487 -0.517 0.000 0.973 104 N HN 0.219 nan 8.380 nan 0.000 0.433 105 G N 1.607 110.266 108.800 -0.234 0.000 2.421 105 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 105 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 105 G C 1.652 176.434 174.900 -0.196 0.000 1.171 105 G CA 0.552 45.529 45.100 -0.204 0.000 0.775 105 G HN 0.290 nan 8.290 nan 0.000 0.543 106 I N 0.167 120.634 120.570 -0.171 0.000 2.208 106 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 106 I C 2.831 178.805 176.117 -0.240 0.000 1.097 106 I CA 1.392 62.609 61.300 -0.139 0.000 1.363 106 I CB -0.295 37.684 38.000 -0.035 0.000 1.051 106 I HN 0.124 nan 8.210 nan 0.000 0.413 107 R N 0.299 120.578 120.500 -0.368 0.000 2.083 107 R HA -0.234 4.106 4.340 -0.000 0.000 0.237 107 R C 2.413 178.053 176.300 -1.100 0.000 1.137 107 R CA 1.910 57.584 56.100 -0.711 0.000 0.951 107 R CB -0.363 29.467 30.300 -0.783 0.000 0.851 107 R HN 0.369 nan 8.270 nan 0.000 0.434 108 H N -0.188 118.328 119.070 -0.923 0.000 2.390 108 H HA -0.127 4.428 4.556 -0.000 0.000 0.298 108 H C 1.965 177.150 175.328 -0.239 0.000 1.106 108 H CA 2.105 57.800 56.048 -0.588 0.000 1.297 108 H CB 0.014 29.530 29.762 -0.410 0.000 1.375 108 H HN 0.165 nan 8.280 nan 0.000 0.509 109 L N -0.397 120.759 121.223 -0.112 0.000 2.056 109 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 109 L C 2.159 179.011 176.870 -0.031 0.000 1.078 109 L CA 0.935 55.751 54.840 -0.041 0.000 0.749 109 L CB -0.270 41.756 42.059 -0.055 0.000 0.901 109 L HN 0.316 nan 8.230 nan 0.000 0.433 110 I N -1.320 119.185 120.570 -0.109 0.000 2.194 110 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 110 I C 2.348 178.516 176.117 0.085 0.000 1.093 110 I CA 1.428 62.698 61.300 -0.051 0.000 1.355 110 I CB -0.440 37.493 38.000 -0.111 0.000 1.046 110 I HN 0.394 nan 8.210 nan 0.000 0.413 111 W N 1.405 122.675 121.300 -0.050 0.000 2.335 111 W HA -0.198 4.462 4.660 -0.000 0.000 0.311 111 W C 2.356 178.857 176.519 -0.031 0.000 1.213 111 W CA 0.966 58.275 57.345 -0.060 0.000 1.274 111 W CB -1.387 28.005 29.460 -0.114 0.000 1.148 111 W HN 0.227 nan 8.180 nan 0.000 0.498 112 D N -0.277 120.255 120.400 0.220 0.000 2.263 112 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 112 D C 2.149 178.499 176.300 0.083 0.000 0.971 112 D CA 0.902 54.981 54.000 0.132 0.000 0.867 112 D CB -0.579 40.285 40.800 0.107 0.000 0.929 112 D HN 0.072 nan 8.370 nan 0.000 0.492 113 L N -0.628 120.641 121.223 0.077 0.000 2.376 113 L HA 0.112 4.451 4.340 -0.000 0.000 0.219 113 L C 1.894 178.795 176.870 0.052 0.000 1.133 113 L CA 1.213 56.084 54.840 0.052 0.000 0.816 113 L CB -0.134 41.949 42.059 0.039 0.000 0.933 113 L HN 0.247 nan 8.230 nan 0.000 0.449 114 G N -1.625 107.218 108.800 0.072 0.000 2.201 114 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.212 114 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.212 114 G C 0.535 175.470 174.900 0.059 0.000 0.994 114 G CA -0.197 44.933 45.100 0.051 0.000 0.644 114 G HN 0.293 nan 8.290 nan 0.000 0.508 115 K N 0.223 120.675 120.400 0.088 0.000 2.144 115 K HA 0.502 4.821 4.320 -0.000 0.000 0.270 115 K C 1.250 177.942 176.600 0.154 0.000 1.005 115 K CA 0.381 56.721 56.287 0.089 0.000 0.932 115 K CB 1.100 33.641 32.500 0.068 0.000 1.021 115 K HN 1.280 nan 8.250 nan 0.000 0.462 116 G N 2.010 110.877 108.800 0.111 0.000 2.198 116 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 116 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 116 G C -0.010 174.957 174.900 0.112 0.000 1.042 116 G CA -0.235 44.948 45.100 0.139 0.000 0.791 116 G HN 0.538 nan 8.290 nan 0.000 0.502 117 L N 1.775 122.997 121.223 -0.001 0.000 3.048 117 L HA 0.369 4.709 4.340 -0.000 0.000 0.234 117 L C 1.093 177.897 176.870 -0.109 0.000 1.318 117 L CA 0.345 55.101 54.840 -0.141 0.000 1.109 117 L CB 0.095 42.042 42.059 -0.187 0.000 1.480 117 L HN 0.469 nan 8.230 nan 0.000 0.495 118 T N -4.567 109.952 114.554 -0.059 0.000 2.924 118 T HA 0.408 4.757 4.350 -0.000 0.000 0.291 118 T C 1.621 176.298 174.700 -0.037 0.000 1.045 118 T CA -0.909 61.164 62.100 -0.046 0.000 1.015 118 T CB 1.845 70.701 68.868 -0.020 0.000 1.103 118 T HN 0.004 nan 8.240 nan 0.000 0.496 119 I N 0.175 120.726 120.570 -0.032 0.000 2.194 119 I HA -0.062 4.108 4.170 -0.000 0.000 0.246 119 I C -0.543 175.577 176.117 0.006 0.000 1.093 119 I CA 1.150 62.440 61.300 -0.016 0.000 1.355 119 I CB -2.811 35.183 38.000 -0.009 0.000 1.046 119 I HN 0.513 nan 8.210 nan 0.000 0.413 120 P HA -0.153 nan 4.420 nan 0.000 0.216 120 P C 1.788 179.107 177.300 0.031 0.000 1.153 120 P CA 1.472 64.584 63.100 0.019 0.000 0.844 120 P CB -0.090 31.619 31.700 0.014 0.000 0.787 121 Q N -0.988 118.831 119.800 0.033 0.000 2.170 121 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 121 Q C 2.136 178.193 176.000 0.096 0.000 0.976 121 Q CA 0.903 56.740 55.803 0.057 0.000 0.858 121 Q CB -0.483 28.291 28.738 0.060 0.000 0.907 121 Q HN 0.134 nan 8.270 nan 0.000 0.433 122 L N -0.169 121.104 121.223 0.083 0.000 1.994 122 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 122 L C 2.344 179.285 176.870 0.119 0.000 1.071 122 L CA 1.991 56.905 54.840 0.124 0.000 0.745 122 L CB -1.228 40.853 42.059 0.037 0.000 0.892 122 L HN 0.219 nan 8.230 nan 0.000 0.431 123 T N -1.812 112.790 114.554 0.079 0.000 2.821 123 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 123 T C 1.865 176.604 174.700 0.065 0.000 1.046 123 T CA 1.089 63.233 62.100 0.074 0.000 1.139 123 T CB -0.157 68.745 68.868 0.057 0.000 0.871 123 T HN 0.339 nan 8.240 nan 0.000 0.454 124 Q N 1.132 120.965 119.800 0.055 0.000 1.990 124 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 124 Q C 2.845 178.866 176.000 0.035 0.000 0.980 124 Q CA 1.765 57.591 55.803 0.039 0.000 0.832 124 Q CB -0.244 28.513 28.738 0.031 0.000 0.897 124 Q HN 0.681 nan 8.270 nan 0.000 0.427 125 S N -0.194 115.537 115.700 0.050 0.000 2.419 125 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 125 S C 1.972 176.585 174.600 0.021 0.000 1.016 125 S CA 1.039 59.255 58.200 0.027 0.000 0.974 125 S CB -0.663 62.569 63.200 0.053 0.000 0.786 125 S HN 0.466 nan 8.310 nan 0.000 0.492 126 G N 1.549 110.391 108.800 0.070 0.000 2.421 126 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 126 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 126 G C 1.424 176.363 174.900 0.065 0.000 1.171 126 G CA 1.071 46.222 45.100 0.085 0.000 0.775 126 G HN 0.503 nan 8.290 nan 0.000 0.543 127 V N 0.514 120.459 119.914 0.050 0.000 2.453 127 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 127 V C 3.008 179.102 176.094 0.001 0.000 1.048 127 V CA 1.224 63.546 62.300 0.038 0.000 1.049 127 V CB -0.226 31.617 31.823 0.033 0.000 0.672 127 V HN 0.236 nan 8.190 nan 0.000 0.457 128 V N -0.117 119.781 119.914 -0.027 0.000 2.332 128 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 128 V C 2.443 178.456 176.094 -0.135 0.000 1.055 128 V CA 1.936 64.186 62.300 -0.083 0.000 1.038 128 V CB -0.489 31.281 31.823 -0.089 0.000 0.651 128 V HN 0.414 nan 8.190 nan 0.000 0.450 129 V N -0.683 119.174 119.914 -0.096 0.000 2.295 129 V HA -0.243 3.876 4.120 -0.000 0.000 0.246 129 V C 2.369 178.440 176.094 -0.038 0.000 1.049 129 V CA 1.882 64.122 62.300 -0.099 0.000 1.024 129 V CB -0.556 31.220 31.823 -0.078 0.000 0.648 129 V HN 0.411 nan 8.190 nan 0.000 0.447 130 L N -0.532 120.720 121.223 0.047 0.000 2.012 130 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 130 L C 2.237 179.148 176.870 0.068 0.000 1.073 130 L CA 1.914 56.826 54.840 0.120 0.000 0.748 130 L CB -0.611 41.528 42.059 0.132 0.000 0.891 130 L HN 0.177 nan 8.230 nan 0.000 0.431 131 I N -1.064 119.508 120.570 0.003 0.000 2.226 131 I HA -0.281 3.888 4.170 -0.000 0.000 0.245 131 I C 2.485 178.550 176.117 -0.088 0.000 1.100 131 I CA 1.351 62.639 61.300 -0.019 0.000 1.374 131 I CB -0.987 36.989 38.000 -0.039 0.000 1.057 131 I HN 0.255 nan 8.210 nan 0.000 0.413 132 L N 0.047 121.124 121.223 -0.243 0.000 2.191 132 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 132 L C 2.484 179.150 176.870 -0.340 0.000 1.103 132 L CA 1.182 55.710 54.840 -0.520 0.000 0.769 132 L CB -0.584 40.802 42.059 -1.121 0.000 0.908 132 L HN 0.255 nan 8.230 nan 0.000 0.438 133 T N -0.772 113.738 114.554 -0.073 0.000 2.643 133 T HA -0.168 4.182 4.350 -0.000 0.000 0.264 133 T C 1.971 176.774 174.700 0.172 0.000 1.045 133 T CA 1.536 63.724 62.100 0.146 0.000 1.155 133 T CB -0.279 68.647 68.868 0.097 0.000 0.863 133 T HN 0.059 nan 8.240 nan 0.000 0.420 134 V N 1.740 121.780 119.914 0.210 0.000 2.282 134 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 134 V C 2.528 178.778 176.094 0.260 0.000 1.057 134 V CA 1.628 64.117 62.300 0.315 0.000 1.032 134 V CB -0.854 31.130 31.823 0.269 0.000 0.645 134 V HN 0.398 nan 8.190 nan 0.000 0.447 135 L N 0.825 122.137 121.223 0.149 0.000 1.994 135 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 135 L C 2.735 179.702 176.870 0.161 0.000 1.071 135 L CA 2.037 56.951 54.840 0.123 0.000 0.745 135 L CB -0.758 41.322 42.059 0.036 0.000 0.892 135 L HN 0.556 nan 8.230 nan 0.000 0.431 136 S N -1.901 113.907 115.700 0.180 0.000 2.428 136 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 136 S C 2.024 176.744 174.600 0.200 0.000 1.014 136 S CA 1.110 59.453 58.200 0.238 0.000 0.957 136 S CB -0.178 63.290 63.200 0.447 0.000 0.784 136 S HN 0.272 nan 8.310 nan 0.000 0.499 137 S N 1.189 117.009 115.700 0.201 0.000 2.387 137 S HA 0.059 4.528 4.470 -0.000 0.000 0.226 137 S C 1.894 176.674 174.600 0.300 0.000 1.026 137 S CA 1.045 59.320 58.200 0.124 0.000 0.972 137 S CB -0.385 62.824 63.200 0.014 0.000 0.814 137 S HN 0.433 nan 8.310 nan 0.000 0.477 138 V N 1.520 121.694 119.914 0.433 0.000 2.379 138 V HA -0.062 4.058 4.120 -0.000 0.000 0.245 138 V C 2.580 178.855 176.094 0.301 0.000 1.044 138 V CA 1.828 64.390 62.300 0.437 0.000 1.036 138 V CB -1.317 30.711 31.823 0.342 0.000 0.664 138 V HN 0.568 nan 8.190 nan 0.000 0.453 139 G N -0.543 108.390 108.800 0.221 0.000 2.408 139 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 139 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 139 G C 1.594 176.582 174.900 0.146 0.000 1.150 139 G CA 0.722 45.922 45.100 0.167 0.000 0.776 139 G HN 0.447 nan 8.290 nan 0.000 0.542 140 L N 0.342 121.645 121.223 0.133 0.000 2.095 140 L HA 0.121 4.460 4.340 -0.000 0.000 0.204 140 L C 3.332 180.253 176.870 0.085 0.000 1.080 140 L CA 0.787 55.681 54.840 0.089 0.000 0.759 140 L CB -0.291 41.799 42.059 0.051 0.000 0.914 140 L HN 0.272 nan 8.230 nan 0.000 0.439 141 A N 0.012 122.882 122.820 0.084 0.000 2.024 141 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 141 A C 2.271 179.963 177.584 0.181 0.000 1.164 141 A CA 1.693 53.730 52.037 -0.001 0.000 0.643 141 A CB -0.525 18.315 19.000 -0.266 0.000 0.806 141 A HN 0.412 nan 8.150 nan 0.000 0.451 142 A N -1.424 121.570 122.820 0.289 0.000 2.218 142 A HA 0.438 4.758 4.320 -0.000 0.000 0.209 142 A C 1.228 178.913 177.584 0.169 0.000 1.168 142 A CA -0.032 52.184 52.037 0.299 0.000 0.804 142 A CB -0.288 18.867 19.000 0.258 0.000 0.834 142 A HN 0.537 nan 8.150 nan 0.000 0.482 143 M N 0.000 119.678 119.600 0.130 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 143 M CA 0.000 55.354 55.300 0.090 0.000 0.988 143 M CB 0.000 32.642 32.600 0.070 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411