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 3huz_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.213 176.300 -0.144 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 K N 3.759 124.004 120.400 -0.258 0.000 2.687 2 K HA 0.384 4.704 4.320 -0.000 0.000 0.249 2 K C -1.012 174.918 176.600 -1.117 0.000 0.994 2 K CA -0.632 55.331 56.287 -0.540 0.000 0.913 2 K CB 2.039 34.299 32.500 -0.401 0.000 1.202 2 K HN 0.574 nan 8.250 nan 0.000 0.460 3 T N 2.609 116.718 114.554 -0.742 0.000 3.243 3 T HA 0.084 4.434 4.350 -0.000 0.000 0.245 3 T C 0.908 175.395 174.700 -0.354 0.000 1.263 3 T CA -0.422 61.355 62.100 -0.537 0.000 1.228 3 T CB -0.558 68.185 68.868 -0.208 0.000 1.097 3 T HN 0.424 nan 8.240 nan 0.000 0.628 4 Y N -0.118 120.181 120.300 -0.001 0.000 2.316 4 Y HA -0.166 4.384 4.550 -0.000 0.000 0.279 4 Y C 1.602 177.508 175.900 0.011 0.000 1.217 4 Y CA -0.459 57.646 58.100 0.008 0.000 1.273 4 Y CB -1.804 36.663 38.460 0.012 0.000 0.970 4 Y HN 0.270 nan 8.280 nan 0.000 0.553 5 V N 4.449 124.489 119.914 0.209 0.000 2.923 5 V HA -0.158 3.962 4.120 -0.000 0.000 0.286 5 V C -0.774 175.372 176.094 0.085 0.000 1.376 5 V CA -1.171 61.201 62.300 0.120 0.000 1.423 5 V CB 0.458 32.319 31.823 0.063 0.000 0.865 5 V HN 0.306 nan 8.190 nan 0.000 0.514 6 P HA 0.365 nan 4.420 nan 0.000 0.318 6 P C -0.822 176.511 177.300 0.055 0.000 1.309 6 P CA -0.280 62.864 63.100 0.073 0.000 0.736 6 P CB 0.956 32.708 31.700 0.087 0.000 1.440 7 K N -1.892 118.541 120.400 0.055 0.000 2.126 7 K HA 0.301 4.621 4.320 -0.000 0.000 0.245 7 K C -0.107 176.525 176.600 0.053 0.000 1.068 7 K CA -0.799 55.516 56.287 0.046 0.000 0.877 7 K CB 0.453 32.977 32.500 0.039 0.000 1.406 7 K HN 0.283 nan 8.250 nan 0.000 0.490 8 Q N 1.640 121.469 119.800 0.049 0.000 2.263 8 Q HA 0.129 4.469 4.340 -0.000 0.000 0.270 8 Q C -0.517 175.520 176.000 0.063 0.000 1.104 8 Q CA -0.203 55.634 55.803 0.056 0.000 0.909 8 Q CB 0.266 29.034 28.738 0.049 0.000 1.214 8 Q HN 0.170 nan 8.270 nan 0.000 0.400 9 V N 1.672 121.632 119.914 0.077 0.000 2.973 9 V HA 0.159 4.279 4.120 -0.000 0.000 0.314 9 V C 0.146 176.294 176.094 0.091 0.000 1.066 9 V CA -0.873 61.476 62.300 0.082 0.000 1.021 9 V CB 1.726 33.605 31.823 0.093 0.000 1.076 9 V HN 0.628 nan 8.190 nan 0.000 0.462 10 E N 4.976 125.228 120.200 0.087 0.000 2.070 10 E HA 0.249 4.599 4.350 -0.000 0.000 0.282 10 E C -2.242 174.434 176.600 0.126 0.000 1.104 10 E CA -2.341 54.114 56.400 0.092 0.000 0.876 10 E CB 0.235 29.979 29.700 0.073 0.000 1.055 10 E HN 0.452 nan 8.360 nan 0.000 0.401 11 P HA -0.084 nan 4.420 nan 0.000 0.263 11 P C -0.580 176.857 177.300 0.227 0.000 1.175 11 P CA 0.335 63.576 63.100 0.236 0.000 0.761 11 P CB 0.389 32.259 31.700 0.284 0.000 0.794 12 R N 2.911 123.555 120.500 0.241 0.000 2.338 12 R HA 0.332 4.672 4.340 -0.000 0.000 0.317 12 R C -0.787 175.654 176.300 0.235 0.000 0.968 12 R CA -0.624 55.620 56.100 0.240 0.000 0.849 12 R CB 0.515 30.923 30.300 0.180 0.000 1.128 12 R HN 0.363 nan 8.270 nan 0.000 0.448 13 W N 3.013 124.359 121.300 0.077 0.000 2.298 13 W HA 0.509 5.169 4.660 -0.000 0.000 0.358 13 W C -0.516 176.022 176.519 0.031 0.000 1.241 13 W CA -0.230 57.154 57.345 0.065 0.000 1.385 13 W CB 1.320 30.771 29.460 -0.016 0.000 1.225 13 W HN 0.140 nan 8.180 nan 0.000 0.654 14 V N 3.444 123.494 119.914 0.227 0.000 2.789 14 V HA 0.200 4.320 4.120 -0.000 0.000 0.300 14 V C -0.768 175.366 176.094 0.068 0.000 1.184 14 V CA -1.104 61.265 62.300 0.116 0.000 0.930 14 V CB 1.627 33.489 31.823 0.065 0.000 1.041 14 V HN 0.373 nan 8.190 nan 0.000 0.430 15 L N 5.261 126.502 121.223 0.031 0.000 2.421 15 L HA 0.726 5.066 4.340 -0.000 0.000 0.263 15 L C -0.564 176.316 176.870 0.015 0.000 1.122 15 L CA -0.146 54.685 54.840 -0.015 0.000 0.804 15 L CB 1.497 43.535 42.059 -0.035 0.000 1.150 15 L HN 0.806 nan 8.230 nan 0.000 0.457 16 I N 2.560 123.143 120.570 0.022 0.000 2.735 16 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 16 I C -2.093 174.047 176.117 0.038 0.000 1.452 16 I CA -0.356 60.960 61.300 0.027 0.000 1.061 16 I CB 2.028 40.037 38.000 0.015 0.000 1.383 16 I HN 0.604 nan 8.210 nan 0.000 0.425 17 D N 5.875 126.297 120.400 0.037 0.000 2.646 17 D HA 0.794 5.434 4.640 -0.000 0.000 0.245 17 D C -0.717 175.602 176.300 0.031 0.000 1.099 17 D CA -0.212 53.813 54.000 0.041 0.000 0.849 17 D CB 2.432 43.259 40.800 0.046 0.000 1.448 17 D HN 0.623 nan 8.370 nan 0.000 0.489 18 A N 3.561 126.400 122.820 0.031 0.000 2.602 18 A HA 0.149 4.469 4.320 -0.000 0.000 0.238 18 A C 1.180 178.780 177.584 0.026 0.000 0.863 18 A CA 0.300 52.352 52.037 0.025 0.000 1.148 18 A CB -0.519 18.494 19.000 0.020 0.000 1.227 18 A HN 0.642 nan 8.150 nan 0.000 0.460 19 E N -0.275 119.943 120.200 0.030 0.000 2.172 19 E HA -0.248 4.102 4.350 -0.000 0.000 0.213 19 E C 1.314 177.929 176.600 0.025 0.000 1.051 19 E CA 1.935 58.352 56.400 0.029 0.000 0.860 19 E CB -0.477 29.241 29.700 0.030 0.000 0.755 19 E HN 0.489 nan 8.360 nan 0.000 0.462 20 G N 1.035 109.848 108.800 0.022 0.000 3.371 20 G HA2 0.043 4.003 3.960 -0.000 0.000 0.248 20 G HA3 0.043 4.003 3.960 -0.000 0.000 0.248 20 G C 0.012 174.924 174.900 0.019 0.000 1.161 20 G CA -0.449 44.663 45.100 0.020 0.000 0.796 20 G HN 0.141 nan 8.290 nan 0.000 0.539 21 K N 0.439 120.851 120.400 0.020 0.000 2.118 21 K HA 0.420 4.740 4.320 -0.000 0.000 0.254 21 K C -0.314 176.299 176.600 0.022 0.000 0.961 21 K CA -0.516 55.783 56.287 0.019 0.000 0.876 21 K CB 0.911 33.421 32.500 0.017 0.000 1.077 21 K HN -0.029 nan 8.250 nan 0.000 0.440 22 T N 4.719 119.285 114.554 0.020 0.000 2.751 22 T HA 0.133 4.483 4.350 -0.000 0.000 0.290 22 T C 0.398 175.114 174.700 0.026 0.000 0.919 22 T CA -0.477 61.637 62.100 0.023 0.000 1.136 22 T CB -0.439 68.441 68.868 0.019 0.000 0.875 22 T HN 0.501 nan 8.240 nan 0.000 0.532 23 L N 1.584 122.828 121.223 0.035 0.000 2.492 23 L HA 0.499 4.839 4.340 -0.000 0.000 0.280 23 L C 1.344 178.237 176.870 0.039 0.000 1.240 23 L CA 0.200 55.064 54.840 0.041 0.000 0.831 23 L CB -0.417 41.677 42.059 0.058 0.000 1.100 23 L HN 0.748 nan 8.230 nan 0.000 0.505 24 G N 0.847 109.670 108.800 0.038 0.000 3.206 24 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 24 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 24 G C 1.273 176.184 174.900 0.019 0.000 1.350 24 G CA 0.311 45.431 45.100 0.033 0.000 0.836 24 G HN 0.683 nan 8.290 nan 0.000 0.548 25 R N 0.298 120.808 120.500 0.017 0.000 2.189 25 R HA 0.133 4.473 4.340 -0.000 0.000 0.223 25 R C 2.554 178.858 176.300 0.007 0.000 1.092 25 R CA 1.678 57.783 56.100 0.010 0.000 0.989 25 R CB -0.336 29.970 30.300 0.011 0.000 0.876 25 R HN 0.573 nan 8.270 nan 0.000 0.457 26 L N -0.251 120.978 121.223 0.011 0.000 2.187 26 L HA 0.192 4.532 4.340 -0.000 0.000 0.197 26 L C 2.199 179.068 176.870 -0.000 0.000 1.090 26 L CA 1.667 56.511 54.840 0.006 0.000 0.781 26 L CB -0.841 41.226 42.059 0.013 0.000 0.956 26 L HN 0.013 nan 8.230 nan 0.000 0.463 27 A N -0.906 121.919 122.820 0.008 0.000 1.958 27 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 27 A C 2.379 179.958 177.584 -0.008 0.000 1.178 27 A CA 2.648 54.688 52.037 0.005 0.000 0.642 27 A CB -1.577 17.441 19.000 0.030 0.000 0.816 27 A HN 0.642 nan 8.150 nan 0.000 0.453 28 T N -0.841 113.709 114.554 -0.006 0.000 2.555 28 T HA -0.234 4.116 4.350 -0.000 0.000 0.264 28 T C 1.942 176.621 174.700 -0.035 0.000 1.083 28 T CA 2.176 64.266 62.100 -0.016 0.000 1.179 28 T CB -0.316 68.546 68.868 -0.011 0.000 0.863 28 T HN 0.588 nan 8.240 nan 0.000 0.412 29 K N 0.282 120.662 120.400 -0.033 0.000 2.044 29 K HA -0.040 4.280 4.320 -0.000 0.000 0.210 29 K C 2.300 178.860 176.600 -0.067 0.000 1.049 29 K CA 1.913 58.173 56.287 -0.045 0.000 0.927 29 K CB -0.456 32.028 32.500 -0.027 0.000 0.713 29 K HN 0.470 nan 8.250 nan 0.000 0.443 30 I N 0.943 121.478 120.570 -0.059 0.000 2.399 30 I HA -0.324 3.846 4.170 -0.000 0.000 0.254 30 I C 2.412 178.462 176.117 -0.111 0.000 1.146 30 I CA 1.134 62.385 61.300 -0.082 0.000 1.412 30 I CB -0.465 37.495 38.000 -0.066 0.000 1.076 30 I HN 0.213 nan 8.210 nan 0.000 0.432 31 A N 0.565 123.331 122.820 -0.090 0.000 1.898 31 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 31 A C 2.395 179.894 177.584 -0.142 0.000 1.183 31 A CA 1.954 53.933 52.037 -0.096 0.000 0.622 31 A CB -0.866 18.100 19.000 -0.056 0.000 0.824 31 A HN 0.376 nan 8.150 nan 0.000 0.444 32 T N 0.219 114.686 114.554 -0.144 0.000 2.737 32 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 32 T C 1.819 176.345 174.700 -0.290 0.000 1.038 32 T CA 1.426 63.408 62.100 -0.196 0.000 1.144 32 T CB -0.378 68.404 68.868 -0.143 0.000 0.866 32 T HN 0.194 nan 8.240 nan 0.000 0.434 33 L N 0.435 121.504 121.223 -0.257 0.000 2.042 33 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 33 L C 2.202 178.816 176.870 -0.427 0.000 1.076 33 L CA 1.246 55.864 54.840 -0.371 0.000 0.749 33 L CB -0.662 41.279 42.059 -0.198 0.000 0.893 33 L HN 0.147 nan 8.230 nan 0.000 0.432 34 L N -0.620 120.423 121.223 -0.300 0.000 1.994 34 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 34 L C 1.408 178.099 176.870 -0.298 0.000 1.071 34 L CA 1.243 55.910 54.840 -0.288 0.000 0.745 34 L CB -0.846 41.085 42.059 -0.213 0.000 0.892 34 L HN 0.208 nan 8.230 nan 0.000 0.431 35 R N -0.484 119.852 120.500 -0.273 0.000 2.734 35 R HA 0.108 4.448 4.340 -0.000 0.000 0.266 35 R C 0.753 176.795 176.300 -0.429 0.000 1.044 35 R CA 0.545 56.479 56.100 -0.277 0.000 1.128 35 R CB -0.162 29.957 30.300 -0.302 0.000 1.010 35 R HN 0.306 nan 8.270 nan 0.000 0.461 36 G N 1.583 110.164 108.800 -0.365 0.000 3.392 36 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.247 36 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.247 36 G C 0.782 175.191 174.900 -0.819 0.000 1.161 36 G CA -0.079 44.828 45.100 -0.321 0.000 1.739 36 G HN 0.552 nan 8.290 nan 0.000 0.619 37 K N 0.078 119.895 120.400 -0.972 0.000 2.352 37 K HA -0.002 4.318 4.320 -0.000 0.000 0.194 37 K C 2.009 178.355 176.600 -0.422 0.000 1.038 37 K CA 0.178 55.821 56.287 -1.074 0.000 1.023 37 K CB 0.163 32.120 32.500 -0.906 0.000 0.840 37 K HN 0.514 nan 8.250 nan 0.000 0.519 38 H N 0.260 119.124 119.070 -0.343 0.000 2.551 38 H HA 0.060 4.616 4.556 -0.000 0.000 0.266 38 H C -0.445 174.803 175.328 -0.134 0.000 0.977 38 H CA -0.072 55.856 56.048 -0.200 0.000 1.163 38 H CB -0.345 29.329 29.762 -0.147 0.000 1.381 38 H HN 0.046 nan 8.280 nan 0.000 0.581 39 R N 0.802 121.389 120.500 0.145 0.000 2.562 39 R HA 0.387 4.727 4.340 -0.000 0.000 0.298 39 R C -2.221 174.105 176.300 0.044 0.000 0.961 39 R CA -2.015 54.083 56.100 -0.003 0.000 0.881 39 R CB 0.957 31.280 30.300 0.038 0.000 1.159 39 R HN -0.159 nan 8.270 nan 0.000 0.450 40 P HA -0.221 nan 4.420 nan 0.000 0.225 40 P C -0.534 176.827 177.300 0.102 0.000 1.141 40 P CA 1.129 64.261 63.100 0.053 0.000 0.774 40 P CB 0.264 31.979 31.700 0.025 0.000 0.760 41 D N -0.938 119.542 120.400 0.133 0.000 2.096 41 D HA -0.068 4.572 4.640 -0.000 0.000 0.207 41 D C 0.693 177.153 176.300 0.266 0.000 0.976 41 D CA 0.399 54.498 54.000 0.165 0.000 0.875 41 D CB -0.830 40.069 40.800 0.165 0.000 1.009 41 D HN 0.233 nan 8.370 nan 0.000 0.449 42 W N -0.015 121.299 121.300 0.023 0.000 3.078 42 W HA -0.263 4.397 4.660 -0.000 0.000 0.451 42 W C -1.298 175.224 176.519 0.006 0.000 1.852 42 W CA 0.483 57.834 57.345 0.009 0.000 0.459 42 W CB -0.341 29.116 29.460 -0.006 0.000 2.859 42 W HN 0.022 nan 8.180 nan 0.000 0.416 43 T N 6.259 120.700 114.554 -0.190 0.000 3.424 43 T HA 0.074 4.424 4.350 -0.000 0.000 0.293 43 T C -1.052 173.112 174.700 -0.894 0.000 0.788 43 T CA -0.273 61.511 62.100 -0.527 0.000 1.337 43 T CB 1.010 69.797 68.868 -0.135 0.000 0.948 43 T HN 0.362 nan 8.240 nan 0.000 0.534 44 P HA -0.182 nan 4.420 nan 0.000 0.222 44 P C 0.301 177.378 177.300 -0.372 0.000 1.139 44 P CA 1.277 63.689 63.100 -1.147 0.000 0.790 44 P CB -0.265 30.942 31.700 -0.821 0.000 0.757 45 N N -1.776 116.747 118.700 -0.294 0.000 2.699 45 N HA 0.308 5.048 4.740 -0.000 0.000 0.317 45 N C 0.228 175.691 175.510 -0.079 0.000 1.661 45 N CA -0.654 52.316 53.050 -0.134 0.000 0.979 45 N CB 1.036 39.455 38.487 -0.115 0.000 1.329 45 N HN -0.189 nan 8.380 nan 0.000 0.497 46 V N -0.055 119.835 119.914 -0.039 0.000 3.093 46 V HA 0.430 4.550 4.120 -0.000 0.000 0.251 46 V C -0.285 175.835 176.094 0.043 0.000 1.719 46 V CA 0.613 62.917 62.300 0.007 0.000 1.026 46 V CB 0.116 31.945 31.823 0.010 0.000 0.926 46 V HN 0.588 nan 8.190 nan 0.000 0.396 47 A N 1.927 124.799 122.820 0.085 0.000 2.238 47 A HA -0.152 4.168 4.320 -0.000 0.000 0.273 47 A C -0.035 177.573 177.584 0.039 0.000 1.399 47 A CA 1.232 53.300 52.037 0.052 0.000 0.723 47 A CB -2.070 16.923 19.000 -0.012 0.000 1.170 47 A HN 1.553 nan 8.150 nan 0.000 0.336 48 M N 0.598 120.253 119.600 0.092 0.000 2.236 48 M HA 0.632 5.112 4.480 -0.000 0.000 0.228 48 M C 0.398 176.716 176.300 0.031 0.000 0.906 48 M CA 0.227 55.578 55.300 0.086 0.000 0.761 48 M CB 0.789 33.477 32.600 0.148 0.000 1.439 48 M HN 1.006 nan 8.290 nan 0.000 0.394 49 G N 0.441 109.188 108.800 -0.089 0.000 3.247 49 G HA2 0.628 4.588 3.960 -0.000 0.000 0.163 49 G HA3 0.628 4.588 3.960 -0.000 0.000 0.163 49 G C -1.555 173.239 174.900 -0.177 0.000 1.206 49 G CA -0.432 44.546 45.100 -0.203 0.000 0.918 49 G HN 0.478 nan 8.290 nan 0.000 0.625 50 D N -0.352 119.878 120.400 -0.283 0.000 2.505 50 D HA 0.424 5.064 4.640 -0.000 0.000 0.250 50 D C -1.012 175.110 176.300 -0.296 0.000 1.164 50 D CA -0.349 53.546 54.000 -0.175 0.000 0.870 50 D CB 1.300 42.018 40.800 -0.138 0.000 1.160 50 D HN 0.057 nan 8.370 nan 0.000 0.549 51 F N 2.013 121.645 119.950 -0.530 0.000 2.504 51 F HA 0.094 4.621 4.527 -0.000 0.000 0.365 51 F C 0.623 176.043 175.800 -0.633 0.000 1.140 51 F CA -0.083 57.392 58.000 -0.876 0.000 1.077 51 F CB 0.038 37.875 39.000 -1.938 0.000 1.106 51 F HN 0.038 nan 8.300 nan 0.000 0.578 52 V N 4.824 124.560 119.914 -0.297 0.000 2.607 52 V HA 0.344 4.464 4.120 -0.000 0.000 0.289 52 V C -0.087 175.959 176.094 -0.080 0.000 1.053 52 V CA -0.623 61.590 62.300 -0.145 0.000 0.996 52 V CB 1.768 33.504 31.823 -0.147 0.000 0.995 52 V HN 0.319 nan 8.190 nan 0.000 0.476 53 V N 5.567 125.493 119.914 0.021 0.000 2.340 53 V HA 0.277 4.397 4.120 -0.000 0.000 0.277 53 V C -0.166 175.980 176.094 0.086 0.000 1.017 53 V CA -0.608 61.751 62.300 0.099 0.000 0.820 53 V CB 1.530 33.422 31.823 0.114 0.000 1.028 53 V HN 0.577 nan 8.190 nan 0.000 0.436 54 V N 5.744 125.717 119.914 0.099 0.000 2.439 54 V HA 0.244 4.364 4.120 -0.000 0.000 0.271 54 V C 0.396 176.584 176.094 0.157 0.000 1.040 54 V CA 0.094 62.445 62.300 0.085 0.000 1.002 54 V CB 1.422 33.271 31.823 0.043 0.000 1.000 54 V HN 0.572 nan 8.190 nan 0.000 0.477 55 V N 5.192 125.185 119.914 0.133 0.000 2.834 55 V HA 0.399 4.519 4.120 -0.000 0.000 0.313 55 V C 0.750 176.917 176.094 0.122 0.000 1.060 55 V CA -0.500 61.899 62.300 0.166 0.000 0.989 55 V CB 1.511 33.431 31.823 0.163 0.000 1.041 55 V HN 1.148 nan 8.190 nan 0.000 0.459 56 N N 1.844 120.619 118.700 0.124 0.000 2.614 56 N HA -0.188 4.552 4.740 -0.000 0.000 0.276 56 N C 0.250 175.803 175.510 0.072 0.000 1.119 56 N CA 0.287 53.389 53.050 0.086 0.000 0.742 56 N CB -0.269 38.258 38.487 0.066 0.000 0.900 56 N HN 0.915 nan 8.380 nan 0.000 0.549 57 A N 2.778 125.643 122.820 0.075 0.000 2.791 57 A HA 0.174 4.494 4.320 -0.000 0.000 0.212 57 A C 0.894 178.500 177.584 0.038 0.000 1.976 57 A CA 1.000 53.067 52.037 0.050 0.000 0.920 57 A CB -0.322 18.701 19.000 0.039 0.000 1.800 57 A HN 0.950 nan 8.150 nan 0.000 0.773 58 D N -2.141 118.275 120.400 0.026 0.000 3.557 58 D HA -0.361 4.279 4.640 -0.000 0.000 0.242 58 D C 0.262 176.578 176.300 0.026 0.000 1.927 58 D CA 1.553 55.566 54.000 0.022 0.000 1.040 58 D CB -0.641 40.169 40.800 0.017 0.000 0.819 58 D HN 0.698 nan 8.370 nan 0.000 0.954 59 K N -1.559 118.855 120.400 0.023 0.000 5.191 59 K HA -0.262 4.058 4.320 -0.000 0.000 0.418 59 K C 0.880 177.495 176.600 0.026 0.000 0.479 59 K CA 1.823 58.124 56.287 0.024 0.000 1.786 59 K CB -2.162 30.353 32.500 0.026 0.000 1.038 59 K HN 0.698 nan 8.250 nan 0.000 0.609 60 I N 2.893 123.481 120.570 0.029 0.000 3.153 60 I HA -0.247 3.923 4.170 -0.000 0.000 0.330 60 I C 1.162 177.299 176.117 0.032 0.000 1.198 60 I CA 0.724 62.043 61.300 0.032 0.000 1.475 60 I CB -0.001 38.021 38.000 0.037 0.000 1.295 60 I HN 0.087 nan 8.210 nan 0.000 0.540 61 R N 4.658 125.177 120.500 0.031 0.000 2.596 61 R HA 0.740 5.080 4.340 -0.000 0.000 0.267 61 R C -0.781 175.539 176.300 0.034 0.000 1.026 61 R CA -0.962 55.156 56.100 0.029 0.000 1.087 61 R CB 1.657 31.971 30.300 0.023 0.000 1.132 61 R HN 0.462 nan 8.270 nan 0.000 0.531 62 V N 1.400 121.333 119.914 0.031 0.000 2.697 62 V HA 0.205 4.325 4.120 -0.000 0.000 0.296 62 V C -0.154 175.954 176.094 0.024 0.000 1.140 62 V CA -0.476 61.844 62.300 0.032 0.000 0.921 62 V CB 2.021 33.870 31.823 0.044 0.000 1.036 62 V HN 1.006 nan 8.190 nan 0.000 0.438 63 T N 3.611 118.177 114.554 0.019 0.000 2.680 63 T HA 0.595 4.945 4.350 -0.000 0.000 0.314 63 T C 0.991 175.697 174.700 0.011 0.000 1.045 63 T CA 0.614 62.722 62.100 0.014 0.000 1.025 63 T CB 0.850 69.725 68.868 0.011 0.000 1.000 63 T HN 2.430 nan 8.240 nan 0.000 0.535 64 G N 0.993 109.798 108.800 0.008 0.000 2.668 64 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.266 64 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.266 64 G C -0.059 174.846 174.900 0.008 0.000 1.328 64 G CA 0.254 45.357 45.100 0.006 0.000 0.911 64 G HN 0.954 nan 8.290 nan 0.000 0.567 65 K N 0.253 120.656 120.400 0.006 0.000 2.911 65 K HA 0.186 4.506 4.320 -0.000 0.000 0.239 65 K C 1.621 178.225 176.600 0.008 0.000 1.090 65 K CA 0.135 56.427 56.287 0.007 0.000 1.225 65 K CB 0.191 32.693 32.500 0.005 0.000 1.087 65 K HN 0.423 nan 8.250 nan 0.000 0.464 66 K N 0.705 121.110 120.400 0.009 0.000 2.589 66 K HA -0.097 4.223 4.320 -0.000 0.000 0.195 66 K C -0.380 176.234 176.600 0.022 0.000 1.040 66 K CA 0.698 56.990 56.287 0.009 0.000 0.950 66 K CB -0.176 32.331 32.500 0.012 0.000 0.781 66 K HN 0.107 nan 8.250 nan 0.000 0.486 67 L N 0.470 121.709 121.223 0.028 0.000 2.445 67 L HA 0.312 4.652 4.340 -0.000 0.000 0.252 67 L C 0.095 176.983 176.870 0.031 0.000 1.105 67 L CA 0.131 54.996 54.840 0.042 0.000 0.943 67 L CB 0.887 42.972 42.059 0.044 0.000 1.277 67 L HN -0.073 nan 8.230 nan 0.000 0.465 68 E N 0.660 120.874 120.200 0.025 0.000 1.442 68 E HA -0.074 4.276 4.350 -0.000 0.000 0.199 68 E C 0.481 177.085 176.600 0.005 0.000 0.721 68 E CA 0.387 56.797 56.400 0.017 0.000 0.973 68 E CB 0.037 29.745 29.700 0.014 0.000 4.295 68 E HN 0.736 nan 8.360 nan 0.000 0.545 69 Q N -0.329 119.470 119.800 -0.003 0.000 2.063 69 Q HA 0.158 4.498 4.340 -0.000 0.000 0.234 69 Q C 0.276 176.248 176.000 -0.047 0.000 0.748 69 Q CA -0.129 55.663 55.803 -0.020 0.000 0.915 69 Q CB 1.389 30.117 28.738 -0.017 0.000 1.188 69 Q HN -0.163 nan 8.270 nan 0.000 0.456 70 K N 1.920 122.289 120.400 -0.052 0.000 2.276 70 K HA 0.389 4.709 4.320 -0.000 0.000 0.283 70 K C -1.067 175.424 176.600 -0.181 0.000 1.044 70 K CA 0.224 56.431 56.287 -0.134 0.000 0.944 70 K CB 0.481 32.918 32.500 -0.104 0.000 1.012 70 K HN -0.003 nan 8.250 nan 0.000 0.472 71 I N 4.993 125.379 120.570 -0.306 0.000 2.582 71 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 71 I C -1.094 174.752 176.117 -0.451 0.000 1.066 71 I CA -1.143 60.006 61.300 -0.252 0.000 1.053 71 I CB 1.534 39.468 38.000 -0.111 0.000 1.241 71 I HN 0.572 nan 8.210 nan 0.000 0.421 72 Y N 3.394 123.642 120.300 -0.086 0.000 2.328 72 Y HA 0.421 4.971 4.550 -0.000 0.000 0.337 72 Y C 0.417 176.260 175.900 -0.095 0.000 1.008 72 Y CA -0.506 57.502 58.100 -0.154 0.000 1.129 72 Y CB 1.757 40.094 38.460 -0.205 0.000 1.185 72 Y HN 0.354 nan 8.280 nan 0.000 0.476 73 T N 5.292 119.854 114.554 0.013 0.000 2.797 73 T HA 0.530 4.880 4.350 -0.000 0.000 0.279 73 T C -0.301 174.442 174.700 0.072 0.000 0.991 73 T CA -0.928 61.196 62.100 0.039 0.000 0.979 73 T CB 0.694 69.575 68.868 0.020 0.000 0.943 73 T HN 0.442 nan 8.240 nan 0.000 0.444 74 R N 1.972 122.523 120.500 0.084 0.000 2.561 74 R HA 0.370 4.710 4.340 -0.000 0.000 0.297 74 R C -1.710 174.683 176.300 0.155 0.000 0.969 74 R CA -0.841 55.318 56.100 0.098 0.000 0.879 74 R CB 2.028 32.360 30.300 0.052 0.000 1.178 74 R HN 0.614 nan 8.270 nan 0.000 0.445 75 Y N 1.967 122.285 120.300 0.030 0.000 2.328 75 Y HA 0.225 4.775 4.550 -0.000 0.000 0.333 75 Y C -0.481 175.449 175.900 0.049 0.000 0.958 75 Y CA -1.163 56.958 58.100 0.035 0.000 1.167 75 Y CB 1.501 39.979 38.460 0.030 0.000 1.151 75 Y HN 0.515 nan 8.280 nan 0.000 0.470 76 S N 4.349 119.818 115.700 -0.385 0.000 2.695 76 S HA 0.382 4.852 4.470 -0.000 0.000 0.275 76 S C 1.336 175.623 174.600 -0.522 0.000 1.203 76 S CA -0.242 57.752 58.200 -0.344 0.000 1.061 76 S CB 0.343 63.474 63.200 -0.115 0.000 1.152 76 S HN 1.261 nan 8.310 nan 0.000 0.495 77 G N 2.694 110.986 108.800 -0.847 0.000 3.260 77 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.350 77 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.350 77 G C 0.318 175.067 174.900 -0.252 0.000 1.902 77 G CA 1.493 46.235 45.100 -0.596 0.000 2.102 77 G HN 0.757 nan 8.290 nan 0.000 0.906 78 Y N 2.232 122.415 120.300 -0.195 0.000 2.890 78 Y HA 0.280 4.830 4.550 -0.000 0.000 0.341 78 Y C -1.375 174.549 175.900 0.040 0.000 1.269 78 Y CA -1.130 56.938 58.100 -0.053 0.000 1.517 78 Y CB -0.472 37.956 38.460 -0.052 0.000 1.314 78 Y HN 0.123 nan 8.280 nan 0.000 0.622 79 P HA 0.090 nan 4.420 nan 0.000 0.266 79 P C 0.011 177.409 177.300 0.163 0.000 1.195 79 P CA 0.939 64.137 63.100 0.163 0.000 0.768 79 P CB 0.480 32.244 31.700 0.108 0.000 0.838 80 G N 2.526 111.416 108.800 0.150 0.000 2.363 80 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.286 80 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.286 80 G C 0.793 175.774 174.900 0.135 0.000 0.975 80 G CA 0.094 45.266 45.100 0.119 0.000 1.309 80 G HN 0.821 nan 8.290 nan 0.000 0.491 81 G N -0.476 108.448 108.800 0.207 0.000 2.945 81 G HA2 0.410 4.370 3.960 -0.000 0.000 0.225 81 G HA3 0.410 4.370 3.960 -0.000 0.000 0.225 81 G C 0.655 175.667 174.900 0.188 0.000 1.046 81 G CA -0.033 45.169 45.100 0.171 0.000 0.842 81 G HN 0.712 nan 8.290 nan 0.000 0.543 82 L N 2.053 123.413 121.223 0.229 0.000 2.578 82 L HA 0.219 4.559 4.340 -0.000 0.000 0.279 82 L C -0.189 176.739 176.870 0.097 0.000 1.227 82 L CA 0.360 55.303 54.840 0.172 0.000 0.900 82 L CB 0.498 42.618 42.059 0.102 0.000 1.144 82 L HN -0.078 nan 8.230 nan 0.000 0.496 83 K N 5.330 125.780 120.400 0.083 0.000 2.244 83 K HA 0.372 4.692 4.320 -0.000 0.000 0.260 83 K C -0.685 175.943 176.600 0.046 0.000 0.951 83 K CA -0.565 55.753 56.287 0.051 0.000 0.826 83 K CB 1.650 34.173 32.500 0.038 0.000 1.108 83 K HN 0.418 nan 8.250 nan 0.000 0.433 84 K N 3.522 123.945 120.400 0.038 0.000 2.478 84 K HA 0.400 4.720 4.320 -0.000 0.000 0.236 84 K C -0.338 176.290 176.600 0.048 0.000 1.021 84 K CA -0.306 56.002 56.287 0.035 0.000 1.010 84 K CB 0.552 33.065 32.500 0.023 0.000 1.331 84 K HN 0.472 nan 8.250 nan 0.000 0.470 85 I N 4.676 125.292 120.570 0.076 0.000 2.304 85 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 85 I C -2.251 173.970 176.117 0.174 0.000 1.018 85 I CA -2.351 59.010 61.300 0.102 0.000 1.260 85 I CB 1.006 39.057 38.000 0.085 0.000 1.390 85 I HN 0.150 nan 8.210 nan 0.000 0.475 86 P HA 0.137 nan 4.420 nan 0.000 0.277 86 P C 0.906 178.329 177.300 0.204 0.000 1.240 86 P CA -0.440 62.738 63.100 0.131 0.000 0.798 86 P CB 1.152 32.894 31.700 0.070 0.000 0.979 87 L N 1.739 123.106 121.223 0.240 0.000 1.971 87 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 87 L C 1.994 178.941 176.870 0.127 0.000 1.072 87 L CA 2.033 57.044 54.840 0.285 0.000 0.758 87 L CB -0.467 41.721 42.059 0.215 0.000 0.889 87 L HN 0.509 nan 8.230 nan 0.000 0.433 88 E N -0.436 119.816 120.200 0.088 0.000 2.082 88 E HA -0.327 4.023 4.350 -0.000 0.000 0.215 88 E C 2.188 178.814 176.600 0.042 0.000 1.048 88 E CA 1.687 58.119 56.400 0.053 0.000 0.869 88 E CB -0.204 29.521 29.700 0.042 0.000 0.773 88 E HN 0.266 nan 8.360 nan 0.000 0.466 89 K N 0.221 120.650 120.400 0.048 0.000 2.074 89 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 89 K C 2.069 178.688 176.600 0.032 0.000 1.048 89 K CA 1.072 57.383 56.287 0.040 0.000 0.926 89 K CB -0.293 32.236 32.500 0.048 0.000 0.713 89 K HN 0.170 nan 8.250 nan 0.000 0.444 90 M N 0.601 120.206 119.600 0.009 0.000 2.108 90 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 90 M C 2.197 178.483 176.300 -0.023 0.000 1.066 90 M CA 1.418 56.682 55.300 -0.061 0.000 1.107 90 M CB -0.809 31.637 32.600 -0.256 0.000 1.356 90 M HN 0.073 nan 8.290 nan 0.000 0.406 91 L N -0.767 120.451 121.223 -0.007 0.000 2.027 91 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 91 L C 2.137 179.004 176.870 -0.005 0.000 1.074 91 L CA 1.038 55.877 54.840 -0.001 0.000 0.745 91 L CB -0.996 41.072 42.059 0.014 0.000 0.898 91 L HN 0.215 nan 8.230 nan 0.000 0.433 92 A N -0.929 121.891 122.820 0.000 0.000 2.236 92 A HA 0.128 4.448 4.320 -0.000 0.000 0.214 92 A C 0.607 178.171 177.584 -0.033 0.000 1.287 92 A CA 0.951 52.982 52.037 -0.010 0.000 0.909 92 A CB -0.510 18.491 19.000 0.001 0.000 0.839 92 A HN 0.397 nan 8.150 nan 0.000 0.486 93 T N -1.066 113.458 114.554 -0.051 0.000 3.758 93 T HA 0.269 4.619 4.350 -0.000 0.000 0.443 93 T C -0.494 174.138 174.700 -0.112 0.000 1.245 93 T CA -0.204 61.795 62.100 -0.167 0.000 1.066 93 T CB -0.509 68.263 68.868 -0.159 0.000 1.371 93 T HN 0.728 nan 8.240 nan 0.000 0.434 94 H N 2.348 121.395 119.070 -0.038 0.000 2.941 94 H HA -0.102 4.454 4.556 -0.000 0.000 0.279 94 H C -2.030 173.258 175.328 -0.067 0.000 1.247 94 H CA 0.954 56.971 56.048 -0.051 0.000 1.129 94 H CB -1.593 28.133 29.762 -0.060 0.000 1.313 94 H HN 0.582 nan 8.280 nan 0.000 0.384 95 P HA -0.206 nan 4.420 nan 0.000 0.218 95 P C 1.636 178.930 177.300 -0.010 0.000 1.148 95 P CA 1.921 65.017 63.100 -0.007 0.000 0.822 95 P CB 0.122 31.818 31.700 -0.007 0.000 0.784 96 E N 1.250 121.447 120.200 -0.005 0.000 2.333 96 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 96 E C 1.765 178.357 176.600 -0.013 0.000 1.010 96 E CA 1.125 57.511 56.400 -0.023 0.000 0.841 96 E CB -0.787 28.878 29.700 -0.059 0.000 0.757 96 E HN 0.334 nan 8.360 nan 0.000 0.508 97 R N 0.442 120.937 120.500 -0.008 0.000 2.057 97 R HA 0.054 4.394 4.340 -0.000 0.000 0.224 97 R C 2.727 179.014 176.300 -0.022 0.000 1.136 97 R CA 1.053 57.152 56.100 -0.002 0.000 0.968 97 R CB -0.534 29.737 30.300 -0.049 0.000 0.863 97 R HN 0.010 nan 8.270 nan 0.000 0.433 98 V N 2.115 121.954 119.914 -0.126 0.000 2.311 98 V HA -0.337 3.783 4.120 -0.000 0.000 0.259 98 V C 2.208 178.337 176.094 0.059 0.000 1.086 98 V CA 1.962 64.188 62.300 -0.123 0.000 1.078 98 V CB -0.591 31.197 31.823 -0.058 0.000 0.668 98 V HN 0.367 nan 8.190 nan 0.000 0.452 99 L N -0.717 120.534 121.223 0.047 0.000 2.202 99 L HA 0.040 4.380 4.340 -0.000 0.000 0.205 99 L C 2.463 179.379 176.870 0.077 0.000 1.083 99 L CA 1.627 56.505 54.840 0.063 0.000 0.790 99 L CB -0.723 41.353 42.059 0.028 0.000 0.942 99 L HN 0.419 nan 8.230 nan 0.000 0.452 100 E N -0.919 119.324 120.200 0.071 0.000 2.153 100 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 100 E C 1.723 178.493 176.600 0.283 0.000 0.988 100 E CA 0.828 57.297 56.400 0.114 0.000 0.811 100 E CB 0.012 29.781 29.700 0.114 0.000 0.746 100 E HN 0.512 nan 8.360 nan 0.000 0.466 101 H N -0.547 118.615 119.070 0.154 0.000 2.551 101 H HA 0.191 4.747 4.556 -0.000 0.000 0.266 101 H C 1.540 176.969 175.328 0.168 0.000 0.964 101 H CA 0.901 57.047 56.048 0.162 0.000 1.180 101 H CB 0.442 30.284 29.762 0.133 0.000 1.408 101 H HN 0.109 nan 8.280 nan 0.000 0.563 102 A N 0.049 123.036 122.820 0.278 0.000 2.021 102 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 102 A C 2.476 180.133 177.584 0.122 0.000 1.163 102 A CA 0.855 53.020 52.037 0.213 0.000 0.676 102 A CB -0.231 18.871 19.000 0.170 0.000 0.818 102 A HN 0.243 nan 8.150 nan 0.000 0.453 103 V N -0.137 119.845 119.914 0.114 0.000 2.575 103 V HA -0.101 4.019 4.120 -0.000 0.000 0.242 103 V C 2.384 178.554 176.094 0.126 0.000 1.045 103 V CA 1.722 64.073 62.300 0.085 0.000 1.065 103 V CB -0.398 31.444 31.823 0.032 0.000 0.717 103 V HN 0.626 nan 8.190 nan 0.000 0.467 104 K N 1.089 121.634 120.400 0.242 0.000 2.044 104 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 104 K C 1.552 178.131 176.600 -0.035 0.000 1.049 104 K CA 1.775 58.141 56.287 0.133 0.000 0.927 104 K CB -0.599 31.797 32.500 -0.175 0.000 0.713 104 K HN 0.517 nan 8.250 nan 0.000 0.443 105 G N 0.607 109.363 108.800 -0.074 0.000 3.325 105 G HA2 0.061 4.021 3.960 -0.000 0.000 0.242 105 G HA3 0.061 4.021 3.960 -0.000 0.000 0.242 105 G C 0.581 175.478 174.900 -0.006 0.000 1.120 105 G CA -0.131 44.934 45.100 -0.058 0.000 1.778 105 G HN 0.345 nan 8.290 nan 0.000 0.610 106 M N -1.113 118.487 119.600 0.000 0.000 1.851 106 M HA 0.198 4.678 4.480 -0.000 0.000 0.395 106 M C 0.171 176.472 176.300 0.002 0.000 0.809 106 M CA -0.005 55.297 55.300 0.005 0.000 1.182 106 M CB 0.635 33.241 32.600 0.010 0.000 2.382 106 M HN 0.041 nan 8.290 nan 0.000 0.840 107 L N 1.963 123.193 121.223 0.011 0.000 2.399 107 L HA 0.381 4.721 4.340 -0.000 0.000 0.266 107 L C -1.969 174.904 176.870 0.004 0.000 1.114 107 L CA -1.662 53.185 54.840 0.012 0.000 0.804 107 L CB 0.326 42.409 42.059 0.041 0.000 1.146 107 L HN -0.188 nan 8.230 nan 0.000 0.451 108 P HA -0.064 nan 4.420 nan 0.000 0.269 108 P C -0.326 176.969 177.300 -0.007 0.000 1.200 108 P CA 0.320 63.428 63.100 0.014 0.000 0.779 108 P CB 0.437 32.158 31.700 0.034 0.000 0.841 109 K N 0.594 120.987 120.400 -0.012 0.000 2.426 109 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 109 K C 1.351 177.933 176.600 -0.029 0.000 1.028 109 K CA 0.143 56.414 56.287 -0.028 0.000 1.047 109 K CB 0.050 32.535 32.500 -0.025 0.000 0.821 109 K HN 0.558 nan 8.250 nan 0.000 0.513 110 G N 1.612 110.401 108.800 -0.019 0.000 2.494 110 G HA2 0.071 4.031 3.960 -0.000 0.000 0.270 110 G HA3 0.071 4.031 3.960 -0.000 0.000 0.270 110 G C -1.877 173.009 174.900 -0.022 0.000 1.423 110 G CA -0.912 44.177 45.100 -0.019 0.000 1.055 110 G HN -0.179 nan 8.290 nan 0.000 0.536 111 P HA -0.082 nan 4.420 nan 0.000 0.214 111 P C 2.185 179.478 177.300 -0.011 0.000 1.163 111 P CA 0.627 63.718 63.100 -0.016 0.000 0.883 111 P CB 0.009 31.703 31.700 -0.011 0.000 0.788 112 L N -0.723 120.496 121.223 -0.006 0.000 2.187 112 L HA -0.081 4.259 4.340 -0.000 0.000 0.213 112 L C 1.934 178.805 176.870 0.001 0.000 1.100 112 L CA 1.710 56.549 54.840 -0.001 0.000 0.765 112 L CB -1.040 41.021 42.059 0.004 0.000 0.904 112 L HN 0.004 nan 8.230 nan 0.000 0.437 113 G N -1.176 107.623 108.800 -0.003 0.000 2.882 113 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.206 113 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.206 113 G C 1.514 176.408 174.900 -0.010 0.000 1.155 113 G CA 0.050 45.149 45.100 -0.003 0.000 0.800 113 G HN 0.383 nan 8.290 nan 0.000 0.524 114 R N -1.374 119.119 120.500 -0.011 0.000 2.412 114 R HA 0.231 4.570 4.340 -0.000 0.000 0.212 114 R C 2.200 178.524 176.300 0.040 0.000 0.878 114 R CA -0.583 55.510 56.100 -0.013 0.000 1.022 114 R CB -0.015 30.253 30.300 -0.054 0.000 1.265 114 R HN 0.022 nan 8.270 nan 0.000 0.620 115 R N 1.454 121.962 120.500 0.013 0.000 2.189 115 R HA 0.030 4.370 4.340 -0.000 0.000 0.223 115 R C 1.784 178.063 176.300 -0.035 0.000 1.092 115 R CA 0.944 57.046 56.100 0.003 0.000 0.989 115 R CB -0.082 30.215 30.300 -0.007 0.000 0.876 115 R HN 0.217 nan 8.270 nan 0.000 0.457 116 L N -0.638 120.566 121.223 -0.031 0.000 2.023 116 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 116 L C 2.273 179.102 176.870 -0.068 0.000 1.073 116 L CA 1.119 55.900 54.840 -0.097 0.000 0.745 116 L CB -0.797 41.224 42.059 -0.063 0.000 0.900 116 L HN 0.060 nan 8.230 nan 0.000 0.435 117 F N 1.617 121.488 119.950 -0.130 0.000 2.106 117 F HA -0.380 4.147 4.527 -0.000 0.000 0.299 117 F C 2.524 178.255 175.800 -0.115 0.000 1.082 117 F CA 1.924 59.857 58.000 -0.111 0.000 1.244 117 F CB -0.246 38.708 39.000 -0.078 0.000 0.997 117 F HN 0.005 nan 8.300 nan 0.000 0.486 118 K N -0.307 120.115 120.400 0.038 0.000 2.044 118 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 118 K C 1.490 177.987 176.600 -0.171 0.000 1.049 118 K CA 1.589 57.860 56.287 -0.027 0.000 0.927 118 K CB -0.486 32.028 32.500 0.023 0.000 0.713 118 K HN 0.243 nan 8.250 nan 0.000 0.443 119 R N 1.442 121.740 120.500 -0.337 0.000 2.389 119 R HA 0.016 4.356 4.340 -0.000 0.000 0.210 119 R C 0.720 176.759 176.300 -0.435 0.000 1.157 119 R CA 0.417 56.158 56.100 -0.599 0.000 1.169 119 R CB -0.497 29.223 30.300 -0.968 0.000 1.004 119 R HN 0.232 nan 8.270 nan 0.000 0.482 120 L N 0.999 122.014 121.223 -0.348 0.000 2.725 120 L HA 0.320 4.660 4.340 -0.000 0.000 0.270 120 L C -1.043 175.667 176.870 -0.267 0.000 1.422 120 L CA -0.678 53.957 54.840 -0.341 0.000 0.770 120 L CB 0.513 42.293 42.059 -0.465 0.000 1.081 120 L HN -0.171 nan 8.230 nan 0.000 0.527 121 K N 1.029 121.360 120.400 -0.115 0.000 2.351 121 K HA 0.238 4.558 4.320 -0.000 0.000 0.287 121 K C -0.312 176.385 176.600 0.161 0.000 1.068 121 K CA 0.290 56.630 56.287 0.089 0.000 0.998 121 K CB 0.557 33.248 32.500 0.318 0.000 0.968 121 K HN 0.188 nan 8.250 nan 0.000 0.464 122 V N 4.691 124.562 119.914 -0.071 0.000 2.539 122 V HA 0.381 4.501 4.120 -0.000 0.000 0.292 122 V C -0.544 175.399 176.094 -0.251 0.000 1.045 122 V CA -0.707 61.564 62.300 -0.049 0.000 0.945 122 V CB 0.572 32.325 31.823 -0.117 0.000 0.993 122 V HN 0.513 nan 8.190 nan 0.000 0.464 123 Y N 1.103 121.445 120.300 0.070 0.000 2.524 123 Y HA 0.677 5.226 4.550 -0.000 0.000 0.347 123 Y C 0.192 176.126 175.900 0.057 0.000 1.005 123 Y CA -0.853 57.295 58.100 0.080 0.000 1.025 123 Y CB 2.185 40.717 38.460 0.120 0.000 1.275 123 Y HN 0.623 nan 8.280 nan 0.000 0.460 124 A N 1.679 124.587 122.820 0.146 0.000 2.690 124 A HA 0.669 4.989 4.320 -0.000 0.000 0.342 124 A C 0.360 178.012 177.584 0.114 0.000 1.410 124 A CA 0.449 52.543 52.037 0.095 0.000 0.958 124 A CB -0.680 18.345 19.000 0.041 0.000 1.153 124 A HN 0.957 nan 8.150 nan 0.000 0.497 125 G N 1.808 110.682 108.800 0.123 0.000 2.844 125 G HA2 0.569 4.529 3.960 -0.000 0.000 0.204 125 G HA3 0.569 4.529 3.960 -0.000 0.000 0.204 125 G C -1.870 173.068 174.900 0.064 0.000 1.815 125 G CA -0.358 44.798 45.100 0.094 0.000 0.739 125 G HN 0.511 nan 8.290 nan 0.000 0.807 126 P HA 0.207 nan 4.420 nan 0.000 0.286 126 P C -1.174 176.160 177.300 0.056 0.000 1.278 126 P CA 0.717 63.864 63.100 0.078 0.000 0.785 126 P CB 0.082 31.821 31.700 0.065 0.000 1.269 127 D N -3.031 117.392 120.400 0.039 0.000 3.826 127 D HA -0.078 4.562 4.640 -0.000 0.000 0.233 127 D C -0.027 176.181 176.300 -0.154 0.000 1.047 127 D CA 0.265 54.216 54.000 -0.081 0.000 1.052 127 D CB -2.013 38.743 40.800 -0.074 0.000 0.840 127 D HN 0.557 nan 8.370 nan 0.000 0.389 128 H N 0.676 119.647 119.070 -0.165 0.000 2.511 128 H HA 0.479 5.035 4.556 -0.000 0.000 0.346 128 H C -1.908 173.188 175.328 -0.387 0.000 1.128 128 H CA -1.860 53.958 56.048 -0.384 0.000 1.342 128 H CB 1.063 30.689 29.762 -0.227 0.000 1.470 128 H HN 0.086 nan 8.280 nan 0.000 0.546 129 P HA -0.014 nan 4.420 nan 0.000 0.241 129 P C -0.246 176.796 177.300 -0.430 0.000 1.191 129 P CA 0.527 63.337 63.100 -0.484 0.000 0.771 129 P CB 0.008 31.415 31.700 -0.489 0.000 0.929 130 H N 0.343 119.392 119.070 -0.035 0.000 2.638 130 H HA 0.240 4.796 4.556 -0.000 0.000 0.232 130 H C 0.408 175.741 175.328 0.009 0.000 1.756 130 H CA -0.397 55.608 56.048 -0.072 0.000 1.234 130 H CB -0.401 29.299 29.762 -0.103 0.000 1.616 130 H HN -0.035 nan 8.280 nan 0.000 0.510 131 Q N 2.430 122.211 119.800 -0.031 0.000 2.381 131 Q HA 0.445 4.785 4.340 -0.000 0.000 0.243 131 Q C -0.774 175.166 176.000 -0.099 0.000 1.154 131 Q CA -0.546 55.221 55.803 -0.060 0.000 0.899 131 Q CB -0.141 28.483 28.738 -0.190 0.000 1.396 131 Q HN 0.577 nan 8.270 nan 0.000 0.485 132 A N 4.905 127.656 122.820 -0.115 0.000 1.712 132 A HA 0.376 4.696 4.320 -0.000 0.000 0.257 132 A C -0.920 176.522 177.584 -0.236 0.000 1.384 132 A CA -0.030 51.899 52.037 -0.179 0.000 1.166 132 A CB -0.508 18.351 19.000 -0.236 0.000 1.052 132 A HN 0.740 nan 8.150 nan 0.000 0.575 133 Q N 0.044 119.771 119.800 -0.122 0.000 3.135 133 Q HA -0.168 4.172 4.340 -0.000 0.000 0.048 133 Q C -0.998 174.958 176.000 -0.073 0.000 1.656 133 Q CA 1.492 57.243 55.803 -0.086 0.000 0.292 133 Q CB -0.031 28.652 28.738 -0.092 0.000 0.586 133 Q HN 1.235 nan 8.270 nan 0.000 0.322 134 R N 2.395 122.899 120.500 0.007 0.000 3.107 134 R HA 0.301 4.641 4.340 -0.000 0.000 0.224 134 R C -2.873 173.456 176.300 0.048 0.000 1.734 134 R CA -1.305 54.820 56.100 0.042 0.000 1.303 134 R CB 0.166 30.421 30.300 -0.075 0.000 1.570 134 R HN 0.282 nan 8.270 nan 0.000 0.606 135 P HA -0.128 nan 4.420 nan 0.000 0.237 135 P C -0.187 177.141 177.300 0.047 0.000 1.149 135 P CA 0.321 63.453 63.100 0.053 0.000 1.254 135 P CB 0.344 32.081 31.700 0.061 0.000 1.382 136 E N 4.336 124.559 120.200 0.037 0.000 2.491 136 E HA -0.080 4.270 4.350 -0.000 0.000 0.250 136 E C -0.252 176.367 176.600 0.031 0.000 1.061 136 E CA 0.615 57.035 56.400 0.033 0.000 0.942 136 E CB 0.230 29.953 29.700 0.037 0.000 0.957 136 E HN 0.322 nan 8.360 nan 0.000 0.480 137 K N 3.936 124.354 120.400 0.031 0.000 2.095 137 K HA 0.371 4.691 4.320 -0.000 0.000 0.252 137 K C 0.076 176.690 176.600 0.022 0.000 0.977 137 K CA -0.767 55.536 56.287 0.027 0.000 0.900 137 K CB 1.089 33.608 32.500 0.032 0.000 1.060 137 K HN 0.451 nan 8.250 nan 0.000 0.449 138 L N 2.919 124.153 121.223 0.018 0.000 2.475 138 L HA 0.300 4.640 4.340 -0.000 0.000 0.253 138 L C 0.174 177.052 176.870 0.013 0.000 1.137 138 L CA -0.076 54.774 54.840 0.016 0.000 1.058 138 L CB 0.000 42.067 42.059 0.014 0.000 1.382 138 L HN 0.920 nan 8.230 nan 0.000 0.416 139 E N 0.000 120.208 120.200 0.013 0.000 2.725 139 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440