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 1mhq_1_A DATA FIRST_RESID 25 DATA SEQUENCE SLELWLNKAT DPSMSEQDWS AIQNFcEQVN TDPNGPTHAP WLLAHKIQSP DATA SEQUENCE QEKEALYALT VLEMcMNHCG EKFHSEVAKF RFLNELIKVL SPKYLGSWAT DATA SEQUENCE GKVKGRVIEI LFSWTVWFPE DIKIRDAYQM LKKQGIIKQD PKL 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.710 174.600 0.183 0.000 1.055 25 S CA 0.000 58.249 58.200 0.082 0.000 1.107 25 S CB 0.000 63.220 63.200 0.034 0.000 0.593 26 L N 1.129 122.487 121.223 0.225 0.000 1.971 26 L HA -0.164 3.853 4.340 -0.539 0.000 0.215 26 L C 2.672 179.771 176.870 0.382 0.000 1.072 26 L CA 2.208 57.266 54.840 0.363 0.000 0.758 26 L CB -0.820 41.418 42.059 0.298 0.000 0.889 26 L HN 0.814 nan 8.230 nan 0.000 0.433 27 E N 0.017 120.350 120.200 0.221 0.000 2.049 27 E HA -0.282 3.744 4.350 -0.539 0.000 0.198 27 E C 1.818 178.461 176.600 0.071 0.000 1.007 27 E CA 1.494 57.976 56.400 0.137 0.000 0.809 27 E CB -0.605 29.148 29.700 0.090 0.000 0.749 27 E HN 0.272 nan 8.360 nan 0.000 0.450 28 L N -0.088 121.130 121.223 -0.008 0.000 1.965 28 L HA -0.240 3.777 4.340 -0.539 0.000 0.226 28 L C 2.055 178.847 176.870 -0.129 0.000 1.083 28 L CA 2.144 56.883 54.840 -0.168 0.000 0.790 28 L CB -0.973 40.848 42.059 -0.396 0.000 0.898 28 L HN 0.319 nan 8.230 nan 0.000 0.439 29 W N -0.974 120.374 121.300 0.080 0.000 2.335 29 W HA -0.231 4.105 4.660 -0.541 0.000 0.311 29 W C 2.517 179.026 176.519 -0.017 0.000 1.213 29 W CA 0.763 58.152 57.345 0.074 0.000 1.274 29 W CB -0.522 29.038 29.460 0.166 0.000 1.148 29 W HN 0.299 nan 8.180 nan 0.000 0.498 30 L N 1.268 122.572 121.223 0.134 0.000 2.042 30 L HA -0.248 3.769 4.340 -0.539 0.000 0.210 30 L C 1.811 178.614 176.870 -0.112 0.000 1.076 30 L CA 1.978 56.639 54.840 -0.299 0.000 0.749 30 L CB -0.940 40.825 42.059 -0.491 0.000 0.893 30 L HN -0.063 nan 8.230 nan 0.000 0.432 31 N N -0.299 118.389 118.700 -0.020 0.000 2.270 31 N HA -0.135 4.282 4.740 -0.539 0.000 0.181 31 N C 1.716 177.244 175.510 0.029 0.000 1.016 31 N CA 1.164 54.216 53.050 0.003 0.000 0.870 31 N CB -0.146 38.344 38.487 0.005 0.000 0.979 31 N HN 0.447 nan 8.380 nan 0.000 0.431 32 K N 0.809 121.236 120.400 0.046 0.000 2.057 32 K HA 0.102 4.098 4.320 -0.539 0.000 0.206 32 K C 1.929 178.577 176.600 0.081 0.000 1.050 32 K CA 1.118 57.452 56.287 0.078 0.000 0.935 32 K CB -0.067 32.514 32.500 0.136 0.000 0.715 32 K HN 0.089 nan 8.250 nan 0.000 0.439 33 A N 1.015 123.870 122.820 0.058 0.000 2.121 33 A HA -0.092 3.905 4.320 -0.539 0.000 0.218 33 A C 1.851 179.424 177.584 -0.017 0.000 1.154 33 A CA 1.737 53.757 52.037 -0.029 0.000 0.679 33 A CB -0.471 18.473 19.000 -0.093 0.000 0.795 33 A HN 0.444 nan 8.150 nan 0.000 0.458 34 T N -3.808 110.789 114.554 0.072 0.000 3.043 34 T HA 0.153 4.179 4.350 -0.539 0.000 0.272 34 T C 0.115 174.980 174.700 0.276 0.000 0.990 34 T CA 0.122 62.352 62.100 0.217 0.000 0.897 34 T CB -0.219 68.694 68.868 0.076 0.000 1.111 34 T HN 0.177 nan 8.240 nan 0.000 0.529 35 D N 4.483 125.009 120.400 0.210 0.000 2.479 35 D HA 0.037 4.353 4.640 -0.539 0.000 0.257 35 D C -1.150 175.249 176.300 0.165 0.000 1.230 35 D CA -1.540 52.550 54.000 0.150 0.000 0.912 35 D CB 1.337 42.207 40.800 0.117 0.000 1.130 35 D HN 0.163 nan 8.370 nan 0.000 0.515 36 P HA -0.058 nan 4.420 nan 0.000 0.245 36 P C 0.792 178.074 177.300 -0.030 0.000 1.212 36 P CA 0.300 63.340 63.100 -0.100 0.000 0.774 36 P CB 0.148 31.759 31.700 -0.149 0.000 0.999 37 S N -1.627 114.089 115.700 0.026 0.000 2.478 37 S HA 0.081 4.228 4.470 -0.539 0.000 0.222 37 S C 1.203 175.839 174.600 0.061 0.000 1.008 37 S CA -0.088 58.128 58.200 0.027 0.000 0.928 37 S CB -0.714 62.501 63.200 0.024 0.000 0.781 37 S HN -0.087 nan 8.310 nan 0.000 0.518 38 M N 2.918 122.588 119.600 0.116 0.000 2.307 38 M HA 0.206 4.363 4.480 -0.539 0.000 0.346 38 M C 1.536 177.939 176.300 0.171 0.000 1.552 38 M CA 0.037 55.428 55.300 0.152 0.000 1.116 38 M CB 0.385 33.113 32.600 0.213 0.000 1.889 38 M HN 0.383 nan 8.290 nan 0.000 0.460 39 S N 2.842 118.611 115.700 0.114 0.000 2.387 39 S HA -0.095 4.052 4.470 -0.539 0.000 0.230 39 S C 0.631 175.324 174.600 0.155 0.000 1.035 39 S CA 1.373 59.636 58.200 0.105 0.000 1.014 39 S CB 0.311 63.551 63.200 0.068 0.000 0.836 39 S HN 0.696 nan 8.310 nan 0.000 0.466 40 E N 0.510 120.800 120.200 0.151 0.000 2.336 40 E HA 0.289 4.316 4.350 -0.539 0.000 0.267 40 E C -0.987 175.653 176.600 0.067 0.000 0.906 40 E CA -0.649 55.830 56.400 0.132 0.000 0.781 40 E CB 1.114 30.855 29.700 0.069 0.000 1.261 40 E HN 0.405 nan 8.360 nan 0.000 0.436 41 Q N 1.300 121.016 119.800 -0.140 0.000 2.286 41 Q HA 0.039 4.055 4.340 -0.539 0.000 0.257 41 Q C -0.527 175.424 176.000 -0.081 0.000 0.941 41 Q CA -0.366 55.167 55.803 -0.450 0.000 0.912 41 Q CB 0.758 28.967 28.738 -0.883 0.000 1.192 41 Q HN 0.289 nan 8.270 nan 0.000 0.410 42 D N 3.983 124.345 120.400 -0.064 0.000 2.383 42 D HA -0.047 4.269 4.640 -0.539 0.000 0.245 42 D C -0.082 176.238 176.300 0.034 0.000 1.263 42 D CA 0.015 54.040 54.000 0.041 0.000 0.936 42 D CB 0.083 40.919 40.800 0.061 0.000 1.053 42 D HN 0.682 nan 8.370 nan 0.000 0.507 43 W N 2.548 123.796 121.300 -0.086 0.000 2.350 43 W HA -0.167 4.169 4.660 -0.540 0.000 0.289 43 W C 2.614 179.086 176.519 -0.079 0.000 1.215 43 W CA 1.175 58.468 57.345 -0.086 0.000 1.236 43 W CB -0.296 29.120 29.460 -0.074 0.000 1.130 43 W HN 0.396 nan 8.180 nan 0.000 0.541 44 S N -0.412 115.338 115.700 0.083 0.000 2.368 44 S HA -0.145 4.001 4.470 -0.539 0.000 0.224 44 S C 2.027 176.533 174.600 -0.157 0.000 1.029 44 S CA 1.555 59.743 58.200 -0.020 0.000 0.988 44 S CB -0.569 62.650 63.200 0.030 0.000 0.838 44 S HN 0.141 nan 8.310 nan 0.000 0.462 45 A N 1.518 124.305 122.820 -0.055 0.000 1.933 45 A HA 0.017 4.014 4.320 -0.539 0.000 0.218 45 A C 2.064 179.578 177.584 -0.117 0.000 1.175 45 A CA 1.451 53.495 52.037 0.012 0.000 0.628 45 A CB -0.761 18.382 19.000 0.237 0.000 0.814 45 A HN 0.643 nan 8.150 nan 0.000 0.444 46 I N -0.476 119.962 120.570 -0.220 0.000 2.163 46 I HA -0.348 3.498 4.170 -0.539 0.000 0.243 46 I C 2.762 178.700 176.117 -0.298 0.000 1.085 46 I CA 1.742 62.869 61.300 -0.289 0.000 1.347 46 I CB -0.639 37.011 38.000 -0.583 0.000 1.044 46 I HN 0.445 nan 8.210 nan 0.000 0.408 47 Q N 0.572 120.141 119.800 -0.385 0.000 2.084 47 Q HA -0.182 3.834 4.340 -0.539 0.000 0.202 47 Q C 2.024 177.795 176.000 -0.381 0.000 0.978 47 Q CA 1.339 56.926 55.803 -0.360 0.000 0.844 47 Q CB -0.265 28.304 28.738 -0.281 0.000 0.898 47 Q HN 0.510 nan 8.270 nan 0.000 0.426 48 N N 0.356 118.736 118.700 -0.533 0.000 2.166 48 N HA -0.140 4.277 4.740 -0.539 0.000 0.186 48 N C 1.446 176.583 175.510 -0.622 0.000 1.019 48 N CA 0.934 53.457 53.050 -0.879 0.000 0.856 48 N CB -0.277 36.985 38.487 -2.041 0.000 0.993 48 N HN 0.212 nan 8.380 nan 0.000 0.426 49 F N 1.683 121.365 119.950 -0.447 0.000 2.051 49 F HA -0.204 4.002 4.527 -0.536 0.000 0.296 49 F C 2.308 177.963 175.800 -0.242 0.000 1.122 49 F CA 1.257 59.139 58.000 -0.197 0.000 1.201 49 F CB -0.341 38.601 39.000 -0.097 0.000 0.978 49 F HN -0.013 nan 8.300 nan 0.000 0.472 50 c N 0.559 118.912 118.600 -0.411 0.000 2.409 50 c HA -0.165 4.082 4.570 -0.539 0.000 0.284 50 c C 2.616 176.435 174.090 -0.453 0.000 1.354 50 c CA 1.322 57.323 56.329 -0.547 0.000 1.787 50 c CB -1.561 40.732 42.510 -0.362 0.000 1.900 50 c HN 0.646 nan 8.230 nan 0.000 0.520 51 E N 0.250 120.232 120.200 -0.364 0.000 2.076 51 E HA -0.169 3.857 4.350 -0.539 0.000 0.190 51 E C 2.194 178.638 176.600 -0.260 0.000 0.979 51 E CA 0.711 56.947 56.400 -0.273 0.000 0.807 51 E CB -0.064 29.490 29.700 -0.243 0.000 0.761 51 E HN 0.464 nan 8.360 nan 0.000 0.454 52 Q N 0.324 119.954 119.800 -0.283 0.000 2.170 52 Q HA -0.117 3.900 4.340 -0.539 0.000 0.203 52 Q C 2.308 178.153 176.000 -0.259 0.000 0.976 52 Q CA 0.934 56.621 55.803 -0.192 0.000 0.858 52 Q CB -0.244 28.448 28.738 -0.076 0.000 0.907 52 Q HN 0.256 nan 8.270 nan 0.000 0.433 53 V N 2.007 121.654 119.914 -0.444 0.000 2.392 53 V HA -0.252 3.544 4.120 -0.539 0.000 0.249 53 V C 1.772 177.708 176.094 -0.265 0.000 1.059 53 V CA 1.807 63.840 62.300 -0.445 0.000 1.051 53 V CB -0.486 30.894 31.823 -0.739 0.000 0.658 53 V HN 0.375 nan 8.190 nan 0.000 0.455 54 N N -0.490 118.070 118.700 -0.234 0.000 2.333 54 N HA -0.070 4.346 4.740 -0.539 0.000 0.178 54 N C 1.872 177.314 175.510 -0.112 0.000 1.018 54 N CA 1.478 54.440 53.050 -0.146 0.000 0.882 54 N CB -0.296 38.114 38.487 -0.129 0.000 0.984 54 N HN 0.438 nan 8.380 nan 0.000 0.434 55 T N 0.990 115.472 114.554 -0.120 0.000 2.612 55 T HA -0.120 3.907 4.350 -0.539 0.000 0.259 55 T C 0.631 175.290 174.700 -0.069 0.000 1.065 55 T CA 0.894 62.944 62.100 -0.083 0.000 1.167 55 T CB -0.455 68.369 68.868 -0.073 0.000 0.863 55 T HN 0.186 nan 8.240 nan 0.000 0.407 56 D N 1.926 122.280 120.400 -0.076 0.000 2.389 56 D HA 0.077 4.394 4.640 -0.539 0.000 0.247 56 D C -1.420 174.829 176.300 -0.085 0.000 1.128 56 D CA -2.253 51.706 54.000 -0.068 0.000 0.884 56 D CB 1.341 42.104 40.800 -0.061 0.000 1.194 56 D HN 0.061 nan 8.370 nan 0.000 0.441 57 P HA -0.104 nan 4.420 nan 0.000 0.223 57 P C 0.510 177.737 177.300 -0.122 0.000 1.151 57 P CA 0.632 63.687 63.100 -0.075 0.000 0.787 57 P CB 0.466 32.135 31.700 -0.051 0.000 0.788 58 N N 0.292 118.871 118.700 -0.202 0.000 2.354 58 N HA -0.060 4.356 4.740 -0.539 0.000 0.179 58 N C 2.181 177.487 175.510 -0.340 0.000 1.021 58 N CA 1.247 54.016 53.050 -0.468 0.000 0.887 58 N CB -1.249 36.825 38.487 -0.687 0.000 0.974 58 N HN 0.147 nan 8.380 nan 0.000 0.437 59 G N 2.559 111.256 108.800 -0.171 0.000 2.649 59 G HA2 -0.262 3.375 3.960 -0.539 0.000 0.220 59 G HA3 -0.262 3.375 3.960 -0.539 0.000 0.220 59 G C -0.769 174.124 174.900 -0.013 0.000 1.189 59 G CA 1.036 46.073 45.100 -0.106 0.000 0.777 59 G HN 0.348 nan 8.290 nan 0.000 0.602 60 P HA -0.077 nan 4.420 nan 0.000 0.215 60 P C 2.307 179.665 177.300 0.098 0.000 1.157 60 P CA 2.615 65.778 63.100 0.105 0.000 0.868 60 P CB -0.389 31.340 31.700 0.047 0.000 0.788 61 T N -5.417 109.220 114.554 0.139 0.000 3.055 61 T HA -0.056 3.970 4.350 -0.539 0.000 0.265 61 T C 1.325 176.392 174.700 0.611 0.000 1.111 61 T CA 1.075 63.373 62.100 0.329 0.000 1.118 61 T CB -0.796 68.277 68.868 0.341 0.000 0.909 61 T HN 0.120 nan 8.240 nan 0.000 0.501 62 H N 0.696 119.884 119.070 0.198 0.000 2.545 62 H HA 0.624 4.857 4.556 -0.538 0.000 0.283 62 H C 2.578 178.018 175.328 0.188 0.000 0.997 62 H CA 0.180 56.393 56.048 0.274 0.000 1.269 62 H CB -0.760 29.131 29.762 0.216 0.000 1.451 62 H HN 0.432 nan 8.280 nan 0.000 0.508 63 A N 2.364 125.348 122.820 0.272 0.000 1.917 63 A HA -0.118 3.879 4.320 -0.539 0.000 0.219 63 A C -0.152 177.570 177.584 0.230 0.000 1.182 63 A CA 1.852 54.072 52.037 0.305 0.000 0.633 63 A CB -1.413 17.695 19.000 0.180 0.000 0.819 63 A HN 0.351 nan 8.150 nan 0.000 0.448 64 P HA -0.187 nan 4.420 nan 0.000 0.216 64 P C 1.031 178.214 177.300 -0.195 0.000 1.150 64 P CA 1.506 64.380 63.100 -0.377 0.000 0.837 64 P CB -0.407 30.610 31.700 -1.138 0.000 0.786 65 W N -0.113 121.389 121.300 0.337 0.000 2.418 65 W HA 0.067 4.400 4.660 -0.545 0.000 0.292 65 W C 2.533 179.207 176.519 0.258 0.000 1.213 65 W CA -0.243 57.265 57.345 0.271 0.000 1.283 65 W CB -1.272 28.287 29.460 0.165 0.000 1.119 65 W HN -0.190 nan 8.180 nan 0.000 0.542 66 L N 0.100 121.541 121.223 0.363 0.000 2.083 66 L HA -0.211 3.805 4.340 -0.539 0.000 0.209 66 L C 2.336 179.365 176.870 0.265 0.000 1.083 66 L CA 1.132 56.151 54.840 0.298 0.000 0.752 66 L CB -0.864 41.359 42.059 0.274 0.000 0.899 66 L HN 0.089 nan 8.230 nan 0.000 0.433 67 L N -0.573 120.810 121.223 0.266 0.000 2.027 67 L HA -0.159 3.858 4.340 -0.539 0.000 0.206 67 L C 2.915 179.941 176.870 0.259 0.000 1.074 67 L CA 1.099 56.082 54.840 0.239 0.000 0.745 67 L CB -0.663 41.584 42.059 0.314 0.000 0.898 67 L HN 0.224 nan 8.230 nan 0.000 0.433 68 A N -0.852 122.167 122.820 0.332 0.000 1.917 68 A HA -0.324 3.672 4.320 -0.539 0.000 0.219 68 A C 2.269 179.989 177.584 0.227 0.000 1.182 68 A CA 2.072 54.262 52.037 0.255 0.000 0.633 68 A CB -1.102 18.086 19.000 0.313 0.000 0.819 68 A HN 0.569 nan 8.150 nan 0.000 0.448 69 H N -0.055 119.127 119.070 0.187 0.000 2.321 69 H HA -0.095 4.137 4.556 -0.541 0.000 0.300 69 H C 1.779 177.184 175.328 0.129 0.000 1.087 69 H CA 1.839 57.979 56.048 0.153 0.000 1.319 69 H CB -0.031 29.823 29.762 0.152 0.000 1.379 69 H HN 0.420 nan 8.280 nan 0.000 0.501 70 K N 0.439 120.845 120.400 0.011 0.000 2.097 70 K HA -0.094 3.903 4.320 -0.539 0.000 0.206 70 K C 2.381 178.966 176.600 -0.025 0.000 1.049 70 K CA 1.015 57.263 56.287 -0.065 0.000 0.933 70 K CB -0.033 32.479 32.500 0.020 0.000 0.717 70 K HN 0.396 nan 8.250 nan 0.000 0.442 71 I N 1.476 122.069 120.570 0.038 0.000 2.361 71 I HA -0.253 3.593 4.170 -0.539 0.000 0.251 71 I C 1.745 177.883 176.117 0.035 0.000 1.133 71 I CA 1.301 62.628 61.300 0.045 0.000 1.413 71 I CB -0.160 37.880 38.000 0.067 0.000 1.073 71 I HN 0.199 nan 8.210 nan 0.000 0.424 72 Q N -0.005 119.816 119.800 0.036 0.000 2.365 72 Q HA 0.083 4.100 4.340 -0.539 0.000 0.203 72 Q C 0.827 176.964 176.000 0.228 0.000 0.929 72 Q CA -0.180 55.674 55.803 0.086 0.000 0.948 72 Q CB 0.287 29.062 28.738 0.061 0.000 1.043 72 Q HN 0.268 nan 8.270 nan 0.000 0.505 73 S N 2.008 117.752 115.700 0.073 0.000 2.560 73 S HA 0.055 4.202 4.470 -0.539 0.000 0.284 73 S C -1.399 173.208 174.600 0.013 0.000 1.327 73 S CA -1.282 56.927 58.200 0.016 0.000 1.055 73 S CB 0.685 63.817 63.200 -0.113 0.000 0.868 73 S HN 0.123 nan 8.310 nan 0.000 0.506 74 P HA -0.034 nan 4.420 nan 0.000 0.233 74 P C -0.362 176.768 177.300 -0.283 0.000 1.167 74 P CA 0.597 63.336 63.100 -0.603 0.000 0.770 74 P CB 0.083 31.044 31.700 -1.231 0.000 0.837 75 Q N 0.677 120.351 119.800 -0.211 0.000 2.406 75 Q HA 0.104 4.121 4.340 -0.539 0.000 0.242 75 Q C 1.230 177.154 176.000 -0.127 0.000 1.036 75 Q CA -0.192 55.516 55.803 -0.160 0.000 0.904 75 Q CB 1.002 29.648 28.738 -0.154 0.000 1.244 75 Q HN 0.210 nan 8.270 nan 0.000 0.478 76 E N 3.452 123.590 120.200 -0.104 0.000 2.086 76 E HA -0.318 3.709 4.350 -0.539 0.000 0.200 76 E C 1.594 178.115 176.600 -0.131 0.000 1.012 76 E CA 1.582 57.932 56.400 -0.084 0.000 0.812 76 E CB 0.259 29.923 29.700 -0.060 0.000 0.743 76 E HN 0.459 nan 8.360 nan 0.000 0.453 77 K N 0.641 120.918 120.400 -0.206 0.000 2.097 77 K HA -0.225 3.771 4.320 -0.539 0.000 0.206 77 K C 2.128 178.422 176.600 -0.511 0.000 1.049 77 K CA 1.696 57.745 56.287 -0.397 0.000 0.933 77 K CB -0.097 32.133 32.500 -0.449 0.000 0.717 77 K HN 0.135 nan 8.250 nan 0.000 0.442 78 E N -0.121 119.897 120.200 -0.302 0.000 2.077 78 E HA -0.191 3.836 4.350 -0.539 0.000 0.193 78 E C 1.760 178.311 176.600 -0.083 0.000 0.989 78 E CA 1.023 57.310 56.400 -0.187 0.000 0.800 78 E CB -0.121 29.505 29.700 -0.124 0.000 0.746 78 E HN 0.444 nan 8.360 nan 0.000 0.452 79 A N 1.085 123.862 122.820 -0.071 0.000 1.855 79 A HA -0.151 3.845 4.320 -0.539 0.000 0.215 79 A C 2.094 179.698 177.584 0.033 0.000 1.191 79 A CA 1.037 53.069 52.037 -0.008 0.000 0.613 79 A CB -0.569 18.432 19.000 0.001 0.000 0.829 79 A HN 0.278 nan 8.150 nan 0.000 0.442 80 L N -1.195 120.040 121.223 0.020 0.000 1.989 80 L HA -0.187 3.830 4.340 -0.539 0.000 0.211 80 L C 2.551 179.556 176.870 0.224 0.000 1.071 80 L CA 1.766 56.664 54.840 0.097 0.000 0.749 80 L CB -2.016 40.095 42.059 0.087 0.000 0.890 80 L HN 0.464 nan 8.230 nan 0.000 0.431 81 Y N 0.208 120.523 120.300 0.025 0.000 2.114 81 Y HA -0.262 3.969 4.550 -0.532 0.000 0.282 81 Y C 2.619 178.519 175.900 0.001 0.000 1.165 81 Y CA 0.976 59.087 58.100 0.018 0.000 1.148 81 Y CB -1.321 37.142 38.460 0.004 0.000 0.972 81 Y HN 0.183 nan 8.280 nan 0.000 0.504 82 A N -0.077 122.850 122.820 0.177 0.000 1.902 82 A HA -0.163 3.834 4.320 -0.539 0.000 0.217 82 A C 2.480 180.131 177.584 0.112 0.000 1.181 82 A CA 1.548 53.642 52.037 0.094 0.000 0.623 82 A CB -1.162 17.881 19.000 0.072 0.000 0.818 82 A HN 0.452 nan 8.150 nan 0.000 0.443 83 L N -0.726 120.569 121.223 0.120 0.000 2.042 83 L HA -0.208 3.808 4.340 -0.539 0.000 0.210 83 L C 2.826 179.777 176.870 0.135 0.000 1.076 83 L CA 1.919 56.831 54.840 0.121 0.000 0.749 83 L CB -0.794 41.320 42.059 0.092 0.000 0.893 83 L HN 0.376 nan 8.230 nan 0.000 0.432 84 T N -0.848 113.782 114.554 0.128 0.000 2.746 84 T HA -0.145 3.881 4.350 -0.539 0.000 0.267 84 T C 1.967 176.699 174.700 0.053 0.000 1.039 84 T CA 1.291 63.456 62.100 0.108 0.000 1.142 84 T CB -0.150 68.781 68.868 0.105 0.000 0.866 84 T HN 0.069 nan 8.240 nan 0.000 0.444 85 V N 1.735 121.661 119.914 0.020 0.000 2.332 85 V HA -0.133 3.663 4.120 -0.539 0.000 0.248 85 V C 2.403 178.563 176.094 0.110 0.000 1.055 85 V CA 1.387 63.681 62.300 -0.011 0.000 1.038 85 V CB -0.735 31.044 31.823 -0.072 0.000 0.651 85 V HN 0.344 nan 8.190 nan 0.000 0.450 86 L N 0.547 121.884 121.223 0.189 0.000 2.012 86 L HA -0.205 3.811 4.340 -0.539 0.000 0.210 86 L C 2.427 179.525 176.870 0.380 0.000 1.073 86 L CA 2.511 57.547 54.840 0.326 0.000 0.748 86 L CB -0.800 41.476 42.059 0.361 0.000 0.891 86 L HN 0.473 nan 8.230 nan 0.000 0.431 87 E N -0.819 119.572 120.200 0.319 0.000 2.058 87 E HA -0.323 3.704 4.350 -0.539 0.000 0.194 87 E C 2.283 179.079 176.600 0.326 0.000 0.997 87 E CA 2.058 58.685 56.400 0.378 0.000 0.801 87 E CB -0.302 29.569 29.700 0.284 0.000 0.746 87 E HN 0.604 nan 8.360 nan 0.000 0.450 88 M N -0.269 119.419 119.600 0.147 0.000 2.132 88 M HA -0.131 4.026 4.480 -0.539 0.000 0.263 88 M C 2.150 178.463 176.300 0.021 0.000 1.065 88 M CA 1.469 56.764 55.300 -0.010 0.000 1.122 88 M CB -0.030 32.401 32.600 -0.282 0.000 1.365 88 M HN 0.279 nan 8.290 nan 0.000 0.411 89 c N 0.216 118.836 118.600 0.032 0.000 2.435 89 c HA -0.085 4.162 4.570 -0.539 0.000 0.279 89 c C 2.738 176.914 174.090 0.142 0.000 1.321 89 c CA 0.623 56.903 56.329 -0.082 0.000 1.752 89 c CB -0.906 41.379 42.510 -0.376 0.000 1.959 89 c HN 0.630 nan 8.230 nan 0.000 0.500 90 M N 1.355 121.173 119.600 0.364 0.000 2.213 90 M HA -0.071 4.086 4.480 -0.539 0.000 0.263 90 M C 1.717 178.186 176.300 0.281 0.000 1.062 90 M CA 1.473 56.973 55.300 0.333 0.000 1.105 90 M CB -1.131 31.650 32.600 0.303 0.000 1.385 90 M HN 0.446 nan 8.290 nan 0.000 0.417 91 N N -0.907 118.001 118.700 0.347 0.000 2.376 91 N HA -0.078 4.339 4.740 -0.539 0.000 0.177 91 N C 1.225 176.802 175.510 0.112 0.000 1.024 91 N CA 1.032 54.243 53.050 0.269 0.000 0.893 91 N CB -0.173 38.489 38.487 0.292 0.000 0.980 91 N HN 0.467 nan 8.380 nan 0.000 0.439 92 H N -1.018 118.048 119.070 -0.007 0.000 2.729 92 H HA 0.313 4.546 4.556 -0.539 0.000 0.263 92 H C 0.707 175.979 175.328 -0.092 0.000 0.961 92 H CA -0.607 55.404 56.048 -0.062 0.000 1.217 92 H CB -0.062 29.644 29.762 -0.092 0.000 1.447 92 H HN 0.043 nan 8.280 nan 0.000 0.496 93 C N 0.992 120.303 119.300 0.019 0.000 2.563 93 C HA 0.576 4.713 4.460 -0.539 0.000 0.358 93 C C 1.808 176.798 174.990 -0.001 0.000 1.336 93 C CA -0.269 58.712 59.018 -0.061 0.000 2.454 93 C CB 0.498 28.113 27.740 -0.208 0.000 2.448 93 C HN 0.628 nan 8.230 nan 0.000 0.670 94 G N -0.222 108.569 108.800 -0.014 0.000 2.563 94 G HA2 0.222 3.859 3.960 -0.539 0.000 0.283 94 G HA3 0.222 3.859 3.960 -0.539 0.000 0.283 94 G C 0.841 175.739 174.900 -0.002 0.000 1.309 94 G CA -0.028 45.058 45.100 -0.024 0.000 1.022 94 G HN 0.797 nan 8.290 nan 0.000 0.501 95 E N -0.210 119.961 120.200 -0.048 0.000 2.130 95 E HA -0.166 3.860 4.350 -0.539 0.000 0.196 95 E C 2.250 178.837 176.600 -0.021 0.000 0.998 95 E CA 1.281 57.645 56.400 -0.061 0.000 0.806 95 E CB -0.081 29.572 29.700 -0.078 0.000 0.738 95 E HN 0.541 nan 8.360 nan 0.000 0.459 96 K N -0.534 119.860 120.400 -0.010 0.000 2.002 96 K HA -0.162 3.834 4.320 -0.539 0.000 0.209 96 K C 2.187 178.769 176.600 -0.029 0.000 1.048 96 K CA 1.538 57.817 56.287 -0.013 0.000 0.930 96 K CB -0.445 32.055 32.500 -0.001 0.000 0.714 96 K HN 0.091 nan 8.250 nan 0.000 0.438 97 F N 1.552 121.421 119.950 -0.135 0.000 2.051 97 F HA -0.257 3.946 4.527 -0.541 0.000 0.296 97 F C 2.415 178.062 175.800 -0.255 0.000 1.122 97 F CA 2.039 59.920 58.000 -0.200 0.000 1.201 97 F CB -0.779 38.101 39.000 -0.201 0.000 0.978 97 F HN 0.153 nan 8.300 nan 0.000 0.472 98 H N -0.638 118.220 119.070 -0.354 0.000 2.325 98 H HA -0.230 4.003 4.556 -0.538 0.000 0.293 98 H C 2.618 177.629 175.328 -0.528 0.000 1.106 98 H CA 2.395 58.128 56.048 -0.525 0.000 1.247 98 H CB -0.705 28.814 29.762 -0.406 0.000 1.359 98 H HN 0.350 nan 8.280 nan 0.000 0.488 99 S N -0.720 114.843 115.700 -0.228 0.000 2.374 99 S HA -0.186 3.960 4.470 -0.539 0.000 0.227 99 S C 2.028 176.461 174.600 -0.277 0.000 1.037 99 S CA 1.547 59.635 58.200 -0.185 0.000 1.024 99 S CB -0.188 62.959 63.200 -0.088 0.000 0.861 99 S HN 0.489 nan 8.310 nan 0.000 0.456 100 E N 0.568 120.539 120.200 -0.381 0.000 2.047 100 E HA -0.048 3.978 4.350 -0.539 0.000 0.191 100 E C 2.279 178.547 176.600 -0.553 0.000 0.987 100 E CA 0.969 57.138 56.400 -0.386 0.000 0.799 100 E CB -0.790 28.646 29.700 -0.441 0.000 0.752 100 E HN 0.410 nan 8.360 nan 0.000 0.449 101 V N 1.536 120.866 119.914 -0.974 0.000 2.490 101 V HA -0.187 3.609 4.120 -0.539 0.000 0.250 101 V C 2.240 178.061 176.094 -0.455 0.000 1.061 101 V CA 1.581 63.234 62.300 -1.078 0.000 1.064 101 V CB -0.684 30.322 31.823 -1.363 0.000 0.670 101 V HN 0.228 nan 8.190 nan 0.000 0.461 102 A N -0.830 121.686 122.820 -0.507 0.000 2.168 102 A HA -0.031 3.966 4.320 -0.539 0.000 0.215 102 A C 1.217 178.773 177.584 -0.047 0.000 1.152 102 A CA 0.514 52.375 52.037 -0.293 0.000 0.716 102 A CB -0.260 18.532 19.000 -0.347 0.000 0.794 102 A HN 0.533 nan 8.150 nan 0.000 0.465 103 K N -1.440 118.959 120.400 -0.002 0.000 2.202 103 K HA 0.287 4.283 4.320 -0.539 0.000 0.264 103 K C 0.383 177.115 176.600 0.220 0.000 1.010 103 K CA -0.483 55.883 56.287 0.131 0.000 0.940 103 K CB 0.546 33.134 32.500 0.147 0.000 0.983 103 K HN 0.211 nan 8.250 nan 0.000 0.475 104 F N 3.216 123.246 119.950 0.133 0.000 2.146 104 F HA -0.169 4.035 4.527 -0.538 0.000 0.298 104 F C 2.312 178.208 175.800 0.159 0.000 1.096 104 F CA 1.417 59.496 58.000 0.132 0.000 1.275 104 F CB 0.059 39.114 39.000 0.092 0.000 1.008 104 F HN 0.527 nan 8.300 nan 0.000 0.480 105 R N -0.478 120.227 120.500 0.342 0.000 2.113 105 R HA -0.284 3.732 4.340 -0.539 0.000 0.244 105 R C 2.214 178.682 176.300 0.281 0.000 1.142 105 R CA 2.199 58.477 56.100 0.297 0.000 0.953 105 R CB -1.888 28.604 30.300 0.320 0.000 0.860 105 R HN 0.407 nan 8.270 nan 0.000 0.438 106 F N 1.977 122.074 119.950 0.244 0.000 2.128 106 F HA 0.052 4.257 4.527 -0.536 0.000 0.295 106 F C 2.035 177.834 175.800 -0.000 0.000 1.100 106 F CA 1.113 59.205 58.000 0.154 0.000 1.260 106 F CB -0.109 38.823 39.000 -0.114 0.000 1.009 106 F HN -0.105 nan 8.300 nan 0.000 0.476 107 L N 0.326 121.468 121.223 -0.134 0.000 2.079 107 L HA -0.255 3.761 4.340 -0.539 0.000 0.210 107 L C 2.201 178.793 176.870 -0.463 0.000 1.081 107 L CA 1.661 56.345 54.840 -0.260 0.000 0.752 107 L CB -1.037 40.917 42.059 -0.174 0.000 0.896 107 L HN 0.247 nan 8.230 nan 0.000 0.433 108 N N -0.017 118.315 118.700 -0.613 0.000 2.166 108 N HA -0.209 4.207 4.740 -0.539 0.000 0.186 108 N C 1.820 177.171 175.510 -0.265 0.000 1.019 108 N CA 1.156 53.924 53.050 -0.470 0.000 0.856 108 N CB 0.075 38.363 38.487 -0.330 0.000 0.993 108 N HN 0.169 nan 8.380 nan 0.000 0.426 109 E N 0.403 120.445 120.200 -0.264 0.000 2.110 109 E HA -0.134 3.892 4.350 -0.539 0.000 0.193 109 E C 2.055 178.495 176.600 -0.267 0.000 0.988 109 E CA 0.492 56.763 56.400 -0.216 0.000 0.804 109 E CB -0.415 29.179 29.700 -0.178 0.000 0.745 109 E HN 0.469 nan 8.360 nan 0.000 0.458 110 L N 0.370 121.354 121.223 -0.399 0.000 2.046 110 L HA -0.137 3.880 4.340 -0.539 0.000 0.208 110 L C 2.413 179.176 176.870 -0.177 0.000 1.077 110 L CA 0.943 55.617 54.840 -0.278 0.000 0.747 110 L CB -0.284 41.621 42.059 -0.257 0.000 0.896 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 I N -0.522 119.938 120.570 -0.183 0.000 2.614 111 I HA -0.274 3.572 4.170 -0.539 0.000 0.258 111 I C 2.308 178.358 176.117 -0.112 0.000 1.189 111 I CA 0.948 62.169 61.300 -0.131 0.000 1.462 111 I CB -0.247 37.675 38.000 -0.130 0.000 1.092 111 I HN 0.215 nan 8.210 nan 0.000 0.442 112 K N 0.431 120.756 120.400 -0.124 0.000 2.152 112 K HA -0.132 3.864 4.320 -0.539 0.000 0.206 112 K C 2.071 178.594 176.600 -0.128 0.000 1.048 112 K CA 0.993 57.209 56.287 -0.119 0.000 0.933 112 K CB -0.171 32.254 32.500 -0.125 0.000 0.721 112 K HN 0.159 nan 8.250 nan 0.000 0.447 113 V N 1.702 121.547 119.914 -0.115 0.000 2.469 113 V HA -0.196 3.600 4.120 -0.539 0.000 0.251 113 V C 1.768 177.812 176.094 -0.083 0.000 1.064 113 V CA 1.501 63.742 62.300 -0.097 0.000 1.066 113 V CB -0.315 31.468 31.823 -0.067 0.000 0.667 113 V HN 0.309 nan 8.190 nan 0.000 0.461 114 L N -0.261 120.914 121.223 -0.080 0.000 2.612 114 L HA 0.156 4.172 4.340 -0.539 0.000 0.230 114 L C 1.217 178.048 176.870 -0.065 0.000 1.140 114 L CA -0.057 54.743 54.840 -0.067 0.000 0.896 114 L CB -0.293 41.727 42.059 -0.066 0.000 1.065 114 L HN 0.218 nan 8.230 nan 0.000 0.447 115 S N 2.391 118.044 115.700 -0.079 0.000 2.784 115 S HA -0.001 4.146 4.470 -0.539 0.000 0.322 115 S C -0.868 173.699 174.600 -0.055 0.000 1.234 115 S CA -0.845 57.311 58.200 -0.073 0.000 1.064 115 S CB 0.507 63.646 63.200 -0.102 0.000 0.787 115 S HN 0.184 nan 8.310 nan 0.000 0.506 116 P HA 0.099 nan 4.420 nan 0.000 0.255 116 P C -0.450 176.850 177.300 -0.000 0.000 1.248 116 P CA 0.053 63.141 63.100 -0.019 0.000 0.807 116 P CB 0.188 31.877 31.700 -0.018 0.000 1.150 117 K N 0.612 121.008 120.400 -0.007 0.000 2.295 117 K HA 0.046 4.042 4.320 -0.539 0.000 0.270 117 K C 0.098 176.725 176.600 0.045 0.000 1.011 117 K CA -0.666 55.636 56.287 0.025 0.000 0.953 117 K CB 0.281 32.784 32.500 0.004 0.000 0.956 117 K HN 0.033 nan 8.250 nan 0.000 0.477 118 Y N 2.928 123.212 120.300 -0.027 0.000 2.729 118 Y HA -0.131 4.110 4.550 -0.516 0.000 0.331 118 Y C 0.442 176.329 175.900 -0.022 0.000 1.208 118 Y CA 0.084 58.173 58.100 -0.019 0.000 1.521 118 Y CB 0.109 38.561 38.460 -0.012 0.000 1.233 118 Y HN 0.571 nan 8.280 nan 0.000 0.539 119 L N 5.029 125.943 121.223 -0.514 0.000 4.179 119 L HA -0.264 3.753 4.340 -0.539 0.000 0.418 119 L C 1.685 178.391 176.870 -0.272 0.000 1.168 119 L CA 1.316 55.880 54.840 -0.461 0.000 0.972 119 L CB -1.910 39.741 42.059 -0.679 0.000 2.005 119 L HN 0.943 nan 8.230 nan 0.000 0.935 120 G N -1.881 106.803 108.800 -0.193 0.000 2.534 120 G HA2 0.190 3.827 3.960 -0.539 0.000 0.217 120 G HA3 0.190 3.827 3.960 -0.539 0.000 0.217 120 G C 0.698 175.448 174.900 -0.250 0.000 1.128 120 G CA 1.005 45.999 45.100 -0.178 0.000 0.784 120 G HN 0.565 nan 8.290 nan 0.000 0.542 121 S N -1.133 114.421 115.700 -0.242 0.000 2.535 121 S HA 0.383 4.529 4.470 -0.539 0.000 0.272 121 S C -0.780 173.731 174.600 -0.148 0.000 1.149 121 S CA -0.658 57.361 58.200 -0.301 0.000 0.888 121 S CB 0.433 63.522 63.200 -0.185 0.000 1.110 121 S HN 0.395 nan 8.310 nan 0.000 0.463 122 W N 3.124 124.385 121.300 -0.065 0.000 3.239 122 W HA 0.734 5.376 4.660 -0.030 0.000 0.368 122 W C 0.328 176.814 176.519 -0.056 0.000 1.154 122 W CA -0.602 56.704 57.345 -0.064 0.000 1.860 122 W CB -1.054 28.368 29.460 -0.063 0.000 1.094 122 W HN 0.736 nan 8.180 nan 0.000 0.643 123 A N 1.906 124.849 122.820 0.205 0.000 2.388 123 A HA 0.535 4.531 4.320 -0.539 0.000 0.257 123 A C 0.960 178.586 177.584 0.070 0.000 1.095 123 A CA 0.273 52.392 52.037 0.136 0.000 0.791 123 A CB 0.044 19.080 19.000 0.060 0.000 1.029 123 A HN 0.318 nan 8.150 nan 0.000 0.489 124 T N -0.016 114.567 114.554 0.049 0.000 2.766 124 T HA 0.398 4.424 4.350 -0.539 0.000 0.295 124 T C 1.425 176.133 174.700 0.014 0.000 1.024 124 T CA 0.028 62.143 62.100 0.025 0.000 1.018 124 T CB 0.870 69.745 68.868 0.012 0.000 1.002 124 T HN 0.937 nan 8.240 nan 0.000 0.532 125 G N -0.395 108.410 108.800 0.008 0.000 2.443 125 G HA2 -0.135 3.501 3.960 -0.539 0.000 0.219 125 G HA3 -0.135 3.501 3.960 -0.539 0.000 0.219 125 G C 1.407 176.308 174.900 0.001 0.000 1.131 125 G CA 0.699 45.800 45.100 0.001 0.000 0.775 125 G HN 0.834 nan 8.290 nan 0.000 0.547 126 K N 0.093 120.497 120.400 0.005 0.000 2.002 126 K HA -0.059 3.937 4.320 -0.539 0.000 0.209 126 K C 2.536 179.142 176.600 0.010 0.000 1.048 126 K CA 1.398 57.691 56.287 0.009 0.000 0.930 126 K CB -0.324 32.182 32.500 0.011 0.000 0.714 126 K HN 0.127 nan 8.250 nan 0.000 0.438 127 V N 1.815 121.735 119.914 0.010 0.000 2.287 127 V HA -0.280 3.517 4.120 -0.539 0.000 0.248 127 V C 2.129 178.223 176.094 -0.000 0.000 1.053 127 V CA 2.018 64.324 62.300 0.011 0.000 1.027 127 V CB -0.429 31.405 31.823 0.017 0.000 0.646 127 V HN 0.381 nan 8.190 nan 0.000 0.447 128 K N 0.189 120.586 120.400 -0.006 0.000 2.063 128 K HA -0.131 3.865 4.320 -0.539 0.000 0.208 128 K C 2.275 178.862 176.600 -0.021 0.000 1.048 128 K CA 1.528 57.803 56.287 -0.019 0.000 0.928 128 K CB -0.721 31.767 32.500 -0.021 0.000 0.713 128 K HN 0.558 nan 8.250 nan 0.000 0.442 129 G N 1.688 110.480 108.800 -0.014 0.000 2.446 129 G HA2 -0.258 3.379 3.960 -0.539 0.000 0.217 129 G HA3 -0.258 3.379 3.960 -0.539 0.000 0.217 129 G C 1.559 176.452 174.900 -0.012 0.000 1.168 129 G CA 0.405 45.496 45.100 -0.014 0.000 0.771 129 G HN 0.090 nan 8.290 nan 0.000 0.551 130 R N 0.099 120.596 120.500 -0.005 0.000 2.083 130 R HA -0.059 3.957 4.340 -0.539 0.000 0.237 130 R C 2.787 179.065 176.300 -0.036 0.000 1.137 130 R CA 1.153 57.251 56.100 -0.004 0.000 0.951 130 R CB -1.192 29.118 30.300 0.018 0.000 0.851 130 R HN 0.337 nan 8.270 nan 0.000 0.434 131 V N 1.638 121.526 119.914 -0.042 0.000 2.332 131 V HA -0.257 3.539 4.120 -0.539 0.000 0.248 131 V C 2.450 178.493 176.094 -0.087 0.000 1.055 131 V CA 1.757 64.010 62.300 -0.080 0.000 1.038 131 V CB -0.434 31.350 31.823 -0.066 0.000 0.651 131 V HN 0.260 nan 8.190 nan 0.000 0.450 132 I N -0.153 120.394 120.570 -0.039 0.000 2.226 132 I HA -0.261 3.586 4.170 -0.539 0.000 0.245 132 I C 2.631 178.765 176.117 0.029 0.000 1.100 132 I CA 1.996 63.304 61.300 0.013 0.000 1.374 132 I CB -0.409 37.593 38.000 0.003 0.000 1.057 132 I HN 0.479 nan 8.210 nan 0.000 0.413 133 E N 1.785 121.973 120.200 -0.020 0.000 2.051 133 E HA -0.235 3.791 4.350 -0.539 0.000 0.192 133 E C 2.345 178.876 176.600 -0.115 0.000 0.991 133 E CA 1.474 57.859 56.400 -0.026 0.000 0.799 133 E CB -0.080 29.609 29.700 -0.018 0.000 0.748 133 E HN 0.458 nan 8.360 nan 0.000 0.449 134 I N 1.027 121.474 120.570 -0.205 0.000 2.264 134 I HA -0.299 3.547 4.170 -0.539 0.000 0.248 134 I C 2.505 178.169 176.117 -0.754 0.000 1.111 134 I CA 0.852 61.877 61.300 -0.458 0.000 1.382 134 I CB -0.194 37.523 38.000 -0.472 0.000 1.060 134 I HN 0.228 nan 8.210 nan 0.000 0.418 135 L N -0.453 120.505 121.223 -0.442 0.000 2.027 135 L HA -0.227 3.789 4.340 -0.539 0.000 0.206 135 L C 2.558 179.338 176.870 -0.150 0.000 1.074 135 L CA 1.511 56.205 54.840 -0.243 0.000 0.745 135 L CB -0.562 41.543 42.059 0.077 0.000 0.898 135 L HN 0.211 nan 8.230 nan 0.000 0.433 136 F N 0.858 120.586 119.950 -0.370 0.000 2.134 136 F HA -0.289 3.914 4.527 -0.540 0.000 0.299 136 F C 2.887 178.370 175.800 -0.528 0.000 1.097 136 F CA 1.565 59.160 58.000 -0.675 0.000 1.264 136 F CB -0.117 38.589 39.000 -0.490 0.000 1.001 136 F HN 0.154 nan 8.300 nan 0.000 0.479 137 S N 0.101 115.465 115.700 -0.559 0.000 2.387 137 S HA -0.269 3.877 4.470 -0.539 0.000 0.230 137 S C 1.885 175.950 174.600 -0.891 0.000 1.035 137 S CA 1.400 58.972 58.200 -1.047 0.000 1.014 137 S CB -1.300 61.203 63.200 -1.161 0.000 0.836 137 S HN 0.576 nan 8.310 nan 0.000 0.466 138 W N 2.785 123.797 121.300 -0.481 0.000 2.381 138 W HA 0.045 4.382 4.660 -0.539 0.000 0.301 138 W C 3.138 179.574 176.519 -0.139 0.000 1.205 138 W CA 1.415 58.721 57.345 -0.065 0.000 1.285 138 W CB -1.731 27.850 29.460 0.201 0.000 1.133 138 W HN 0.631 nan 8.180 nan 0.000 0.521 139 T N -2.233 112.275 114.554 -0.076 0.000 2.849 139 T HA -0.145 3.881 4.350 -0.539 0.000 0.270 139 T C 1.745 176.287 174.700 -0.263 0.000 1.066 139 T CA 1.746 63.752 62.100 -0.155 0.000 1.130 139 T CB -0.825 67.838 68.868 -0.341 0.000 0.864 139 T HN -0.049 nan 8.240 nan 0.000 0.481 140 V N -0.979 118.634 119.914 -0.502 0.000 2.500 140 V HA 0.072 3.868 4.120 -0.539 0.000 0.243 140 V C 2.428 178.375 176.094 -0.245 0.000 1.039 140 V CA 0.688 62.705 62.300 -0.471 0.000 1.053 140 V CB -0.587 30.782 31.823 -0.757 0.000 0.695 140 V HN 0.537 nan 8.190 nan 0.000 0.463 141 W N -0.377 120.662 121.300 -0.435 0.000 2.518 141 W HA 0.211 4.547 4.660 -0.540 0.000 0.273 141 W C 0.911 176.919 176.519 -0.852 0.000 1.247 141 W CA 0.030 56.946 57.345 -0.715 0.000 1.288 141 W CB -0.535 28.280 29.460 -1.075 0.000 1.107 141 W HN 0.277 nan 8.180 nan 0.000 0.586 142 F N 1.402 121.480 119.950 0.213 0.000 2.542 142 F HA 0.270 4.473 4.527 -0.540 0.000 0.323 142 F C -1.385 174.462 175.800 0.078 0.000 1.411 142 F CA -1.784 56.294 58.000 0.130 0.000 1.124 142 F CB 0.396 39.489 39.000 0.157 0.000 1.331 142 F HN -0.311 nan 8.300 nan 0.000 0.560 143 P HA -0.215 nan 4.420 nan 0.000 0.225 143 P C 1.140 178.507 177.300 0.112 0.000 1.148 143 P CA 1.349 64.503 63.100 0.091 0.000 0.779 143 P CB 0.247 31.971 31.700 0.041 0.000 0.780 144 E N 0.086 120.369 120.200 0.139 0.000 2.347 144 E HA -0.095 3.932 4.350 -0.539 0.000 0.196 144 E C -0.214 176.456 176.600 0.116 0.000 1.008 144 E CA 0.649 57.115 56.400 0.109 0.000 0.852 144 E CB -0.779 28.977 29.700 0.092 0.000 0.783 144 E HN 0.209 nan 8.360 nan 0.000 0.505 145 D N 1.482 121.977 120.400 0.159 0.000 2.393 145 D HA 0.192 4.508 4.640 -0.539 0.000 0.232 145 D C 1.185 177.562 176.300 0.127 0.000 1.192 145 D CA -0.164 53.915 54.000 0.131 0.000 0.882 145 D CB 1.022 41.900 40.800 0.130 0.000 1.038 145 D HN 0.123 nan 8.370 nan 0.000 0.499 146 I N 1.640 122.274 120.570 0.106 0.000 2.179 146 I HA -0.305 3.542 4.170 -0.539 0.000 0.242 146 I C 2.051 178.250 176.117 0.138 0.000 1.088 146 I CA 1.132 62.497 61.300 0.109 0.000 1.357 146 I CB 0.012 38.063 38.000 0.086 0.000 1.051 146 I HN 0.054 nan 8.210 nan 0.000 0.409 147 K N 0.901 121.391 120.400 0.150 0.000 2.097 147 K HA -0.067 3.929 4.320 -0.539 0.000 0.206 147 K C 1.918 178.659 176.600 0.235 0.000 1.049 147 K CA 1.411 57.828 56.287 0.215 0.000 0.933 147 K CB -0.430 32.211 32.500 0.236 0.000 0.717 147 K HN 0.295 nan 8.250 nan 0.000 0.442 148 I N 0.181 120.871 120.570 0.201 0.000 2.226 148 I HA -0.274 3.573 4.170 -0.539 0.000 0.245 148 I C 2.583 178.849 176.117 0.250 0.000 1.100 148 I CA 1.097 62.543 61.300 0.244 0.000 1.374 148 I CB -0.226 37.929 38.000 0.258 0.000 1.057 148 I HN 0.183 nan 8.210 nan 0.000 0.413 149 R N 1.172 121.795 120.500 0.205 0.000 2.070 149 R HA -0.200 3.816 4.340 -0.539 0.000 0.233 149 R C 1.860 178.292 176.300 0.219 0.000 1.137 149 R CA 2.143 58.359 56.100 0.194 0.000 0.945 149 R CB -0.236 30.150 30.300 0.143 0.000 0.845 149 R HN 0.272 nan 8.270 nan 0.000 0.430 150 D N 0.382 120.898 120.400 0.193 0.000 2.149 150 D HA -0.149 4.167 4.640 -0.539 0.000 0.198 150 D C 1.698 178.126 176.300 0.213 0.000 0.990 150 D CA 1.503 55.612 54.000 0.181 0.000 0.839 150 D CB -0.229 40.666 40.800 0.158 0.000 0.948 150 D HN 0.423 nan 8.370 nan 0.000 0.460 151 A N 0.074 123.050 122.820 0.260 0.000 1.873 151 A HA -0.197 3.799 4.320 -0.539 0.000 0.215 151 A C 2.201 179.899 177.584 0.191 0.000 1.186 151 A CA 1.095 53.278 52.037 0.244 0.000 0.616 151 A CB -1.087 18.035 19.000 0.202 0.000 0.823 151 A HN 0.284 nan 8.150 nan 0.000 0.442 152 Y N 0.437 120.808 120.300 0.120 0.000 2.165 152 Y HA -0.261 3.965 4.550 -0.540 0.000 0.286 152 Y C 2.613 178.567 175.900 0.091 0.000 1.155 152 Y CA 2.298 60.460 58.100 0.103 0.000 1.164 152 Y CB -0.095 38.444 38.460 0.132 0.000 0.978 152 Y HN 0.289 nan 8.280 nan 0.000 0.513 153 Q N -0.363 119.555 119.800 0.197 0.000 2.079 153 Q HA -0.218 3.799 4.340 -0.539 0.000 0.200 153 Q C 2.495 178.506 176.000 0.019 0.000 0.974 153 Q CA 1.860 57.726 55.803 0.105 0.000 0.840 153 Q CB -0.615 28.208 28.738 0.142 0.000 0.898 153 Q HN 0.595 nan 8.270 nan 0.000 0.430 154 M N 0.079 119.709 119.600 0.050 0.000 2.080 154 M HA -0.183 3.973 4.480 -0.539 0.000 0.260 154 M C 2.012 178.300 176.300 -0.020 0.000 1.068 154 M CA 1.373 56.694 55.300 0.036 0.000 1.109 154 M CB -0.201 32.454 32.600 0.092 0.000 1.342 154 M HN 0.130 nan 8.290 nan 0.000 0.405 155 L N -0.802 120.381 121.223 -0.066 0.000 2.042 155 L HA -0.256 3.761 4.340 -0.539 0.000 0.210 155 L C 2.432 179.200 176.870 -0.170 0.000 1.076 155 L CA 1.104 55.867 54.840 -0.128 0.000 0.749 155 L CB -0.696 41.245 42.059 -0.197 0.000 0.893 155 L HN 0.204 nan 8.230 nan 0.000 0.432 156 K N 0.692 120.954 120.400 -0.230 0.000 2.026 156 K HA -0.166 3.830 4.320 -0.539 0.000 0.208 156 K C 2.049 178.594 176.600 -0.093 0.000 1.048 156 K CA 1.547 57.717 56.287 -0.194 0.000 0.929 156 K CB -0.083 32.317 32.500 -0.165 0.000 0.713 156 K HN 0.109 nan 8.250 nan 0.000 0.439 157 K N 0.115 120.481 120.400 -0.056 0.000 2.097 157 K HA -0.137 3.860 4.320 -0.539 0.000 0.206 157 K C 1.966 178.548 176.600 -0.030 0.000 1.049 157 K CA 1.513 57.783 56.287 -0.028 0.000 0.933 157 K CB -0.030 32.466 32.500 -0.007 0.000 0.717 157 K HN 0.273 nan 8.250 nan 0.000 0.442 158 Q N -0.535 119.243 119.800 -0.037 0.000 2.482 158 Q HA 0.010 4.026 4.340 -0.539 0.000 0.209 158 Q C 0.862 176.839 176.000 -0.038 0.000 0.961 158 Q CA 0.583 56.367 55.803 -0.031 0.000 0.945 158 Q CB 0.453 29.176 28.738 -0.025 0.000 1.012 158 Q HN 0.564 nan 8.270 nan 0.000 0.515 159 G N 0.949 109.718 108.800 -0.051 0.000 2.184 159 G HA2 -0.299 3.338 3.960 -0.539 0.000 0.264 159 G HA3 -0.299 3.338 3.960 -0.539 0.000 0.264 159 G C 0.749 175.613 174.900 -0.060 0.000 0.975 159 G CA 0.422 45.491 45.100 -0.051 0.000 0.642 159 G HN 0.429 nan 8.290 nan 0.000 0.536 160 I N -0.031 120.495 120.570 -0.073 0.000 2.546 160 I HA 0.177 4.024 4.170 -0.539 0.000 0.255 160 I C 1.144 177.203 176.117 -0.097 0.000 1.163 160 I CA 1.022 62.276 61.300 -0.076 0.000 1.457 160 I CB 0.026 37.981 38.000 -0.075 0.000 1.092 160 I HN 0.172 nan 8.210 nan 0.000 0.434 161 I N 1.732 122.219 120.570 -0.137 0.000 2.420 161 I HA 0.074 3.921 4.170 -0.539 0.000 0.282 161 I C 1.280 177.315 176.117 -0.135 0.000 1.019 161 I CA -0.366 60.837 61.300 -0.161 0.000 1.130 161 I CB 1.584 39.408 38.000 -0.294 0.000 1.262 161 I HN 0.073 nan 8.210 nan 0.000 0.454 162 K N 6.417 126.761 120.400 -0.094 0.000 2.002 162 K HA -0.071 3.926 4.320 -0.539 0.000 0.209 162 K C 0.155 176.711 176.600 -0.073 0.000 1.048 162 K CA 1.037 57.281 56.287 -0.072 0.000 0.930 162 K CB 0.102 32.569 32.500 -0.055 0.000 0.714 162 K HN 0.697 nan 8.250 nan 0.000 0.438 163 Q N 0.396 120.146 119.800 -0.084 0.000 2.435 163 Q HA 0.292 4.309 4.340 -0.539 0.000 0.282 163 Q C -1.761 174.159 176.000 -0.133 0.000 1.020 163 Q CA -1.188 54.563 55.803 -0.087 0.000 0.820 163 Q CB 1.265 29.959 28.738 -0.073 0.000 1.436 163 Q HN -0.066 nan 8.270 nan 0.000 0.395 164 D N 2.875 123.159 120.400 -0.194 0.000 2.449 164 D HA 0.160 4.476 4.640 -0.539 0.000 0.236 164 D C -1.718 174.303 176.300 -0.465 0.000 1.149 164 D CA -0.341 53.368 54.000 -0.484 0.000 0.878 164 D CB 0.344 40.646 40.800 -0.831 0.000 1.198 164 D HN 0.381 nan 8.370 nan 0.000 0.446 165 P HA 0.203 nan 4.420 nan 0.000 0.332 165 P C 0.137 177.303 177.300 -0.224 0.000 1.298 165 P CA -0.543 62.396 63.100 -0.268 0.000 0.755 165 P CB 1.504 33.114 31.700 -0.149 0.000 1.465 166 K N -0.895 119.471 120.400 -0.057 0.000 2.851 166 K HA 0.519 4.515 4.320 -0.539 0.000 0.321 166 K C 0.024 176.693 176.600 0.115 0.000 0.977 166 K CA -0.193 56.113 56.287 0.030 0.000 1.366 166 K CB -0.592 31.925 32.500 0.029 0.000 1.524 166 K HN 0.250 nan 8.250 nan 0.000 0.683 167 L N 0.000 121.283 121.223 0.100 0.000 2.949 167 L HA 0.000 4.016 4.340 -0.539 0.000 0.249 167 L CA 0.000 54.899 54.840 0.098 0.000 0.813 167 L CB 0.000 42.118 42.059 0.098 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502