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 3i1p_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 K N 1.798 122.216 120.400 0.030 0.000 2.367 2 K HA 0.495 4.815 4.320 0.000 0.000 0.263 2 K C -0.452 176.168 176.600 0.033 0.000 1.000 2 K CA -0.451 55.852 56.287 0.026 0.000 0.891 2 K CB 1.408 33.914 32.500 0.011 0.000 1.117 2 K HN 0.635 nan 8.250 nan 0.000 0.443 3 T N -0.053 114.530 114.554 0.049 0.000 2.788 3 T HA 0.192 4.542 4.350 0.000 0.000 0.287 3 T C 0.349 174.988 174.700 -0.101 0.000 1.007 3 T CA -0.698 61.442 62.100 0.067 0.000 1.005 3 T CB 0.553 69.563 68.868 0.237 0.000 1.012 3 T HN 0.377 nan 8.240 nan 0.000 0.530 4 F N 0.301 119.994 119.950 -0.429 0.000 2.299 4 F HA 0.460 4.987 4.527 0.000 0.000 0.293 4 F C 0.800 175.773 175.800 -1.379 0.000 1.252 4 F CA 0.261 57.872 58.000 -0.650 0.000 1.160 4 F CB 0.885 39.641 39.000 -0.407 0.000 1.405 4 F HN 0.782 nan 8.300 nan 0.000 0.517 5 T N 1.949 115.396 114.554 -1.845 0.000 4.445 5 T HA 0.414 4.764 4.350 0.000 0.000 0.365 5 T C -1.310 172.882 174.700 -0.848 0.000 0.885 5 T CA -0.370 61.078 62.100 -1.087 0.000 0.987 5 T CB -0.362 68.195 68.868 -0.518 0.000 1.150 5 T HN 0.960 nan 8.240 nan 0.000 0.464 6 A N 5.899 128.523 122.820 -0.326 0.000 2.535 6 A HA 0.431 4.751 4.320 0.000 0.000 0.290 6 A C 0.809 178.336 177.584 -0.095 0.000 1.270 6 A CA 0.010 51.967 52.037 -0.135 0.000 0.937 6 A CB -0.167 18.888 19.000 0.092 0.000 1.096 6 A HN 0.656 nan 8.150 nan 0.000 0.534 7 K N 4.114 124.427 120.400 -0.145 0.000 2.485 7 K HA 0.051 4.372 4.320 0.000 0.000 0.277 7 K C -1.574 175.016 176.600 -0.018 0.000 0.990 7 K CA -1.649 54.592 56.287 -0.077 0.000 0.994 7 K CB 0.390 32.844 32.500 -0.076 0.000 0.906 7 K HN 0.451 nan 8.250 nan 0.000 0.488 8 P HA -0.137 nan 4.420 nan 0.000 0.220 8 P C 1.028 178.341 177.300 0.023 0.000 1.152 8 P CA 1.199 64.308 63.100 0.015 0.000 0.812 8 P CB 0.440 32.149 31.700 0.016 0.000 0.792 9 E N 0.128 120.338 120.200 0.017 0.000 2.076 9 E HA -0.032 4.318 4.350 0.000 0.000 0.190 9 E C 0.136 176.756 176.600 0.032 0.000 0.979 9 E CA 0.808 57.224 56.400 0.026 0.000 0.807 9 E CB -0.120 29.591 29.700 0.019 0.000 0.761 9 E HN 0.041 nan 8.360 nan 0.000 0.454 10 T N 2.911 117.479 114.554 0.024 0.000 2.997 10 T HA 0.277 4.627 4.350 0.000 0.000 0.311 10 T C -0.137 174.590 174.700 0.046 0.000 1.079 10 T CA -0.326 61.795 62.100 0.035 0.000 0.982 10 T CB 0.553 69.439 68.868 0.030 0.000 1.032 10 T HN 0.149 nan 8.240 nan 0.000 0.581 11 V N 0.863 120.810 119.914 0.055 0.000 3.165 11 V HA 0.722 4.842 4.120 0.000 0.000 0.307 11 V C 0.031 176.165 176.094 0.068 0.000 1.281 11 V CA -0.970 61.365 62.300 0.058 0.000 1.056 11 V CB 2.031 33.880 31.823 0.044 0.000 1.178 11 V HN 0.291 nan 8.190 nan 0.000 0.475 12 K N -0.738 119.699 120.400 0.061 0.000 2.557 12 K HA 0.449 4.769 4.320 0.000 0.000 0.246 12 K C -0.282 176.370 176.600 0.086 0.000 1.206 12 K CA -0.183 56.149 56.287 0.074 0.000 0.820 12 K CB -0.263 32.278 32.500 0.068 0.000 1.588 12 K HN 0.711 nan 8.250 nan 0.000 0.409 13 R N 2.237 122.767 120.500 0.051 0.000 1.756 13 R HA -0.099 4.241 4.340 0.000 0.000 0.379 13 R C -0.883 175.480 176.300 0.104 0.000 1.251 13 R CA 0.519 56.632 56.100 0.022 0.000 1.119 13 R CB -0.988 29.298 30.300 -0.024 0.000 3.262 13 R HN 0.486 nan 8.270 nan 0.000 0.487 14 D N 0.671 121.111 120.400 0.067 0.000 2.588 14 D HA 0.441 5.081 4.640 0.000 0.000 0.268 14 D C -0.182 176.035 176.300 -0.138 0.000 1.176 14 D CA -0.252 53.770 54.000 0.036 0.000 1.080 14 D CB 0.723 41.491 40.800 -0.053 0.000 1.186 14 D HN 0.230 nan 8.370 nan 0.000 0.619 15 W N 0.085 121.208 121.300 -0.294 0.000 2.739 15 W HA 0.410 5.070 4.660 0.000 0.000 0.331 15 W C -0.928 175.300 176.519 -0.484 0.000 1.049 15 W CA -0.490 56.730 57.345 -0.209 0.000 1.234 15 W CB 0.994 30.401 29.460 -0.089 0.000 1.404 15 W HN 0.206 nan 8.180 nan 0.000 0.477 16 Y N 1.127 121.554 120.300 0.210 0.000 2.581 16 Y HA 0.721 5.271 4.550 0.000 0.000 0.345 16 Y C -0.356 175.582 175.900 0.064 0.000 1.036 16 Y CA -1.443 56.716 58.100 0.100 0.000 1.042 16 Y CB 1.695 40.169 38.460 0.023 0.000 1.289 16 Y HN -0.041 nan 8.280 nan 0.000 0.471 17 V N 2.229 122.252 119.914 0.181 0.000 2.628 17 V HA 0.700 4.820 4.120 0.000 0.000 0.306 17 V C -1.199 174.932 176.094 0.063 0.000 1.045 17 V CA -0.864 61.467 62.300 0.052 0.000 0.905 17 V CB 2.016 33.805 31.823 -0.056 0.000 0.997 17 V HN 0.522 nan 8.190 nan 0.000 0.436 18 V N 3.246 123.185 119.914 0.041 0.000 2.610 18 V HA 0.458 4.578 4.120 0.000 0.000 0.298 18 V C -1.033 175.080 176.094 0.031 0.000 1.067 18 V CA -0.474 61.843 62.300 0.028 0.000 0.894 18 V CB 1.869 33.696 31.823 0.008 0.000 1.015 18 V HN 1.002 nan 8.190 nan 0.000 0.432 19 D N 5.901 126.317 120.400 0.027 0.000 2.344 19 D HA 0.531 5.171 4.640 0.000 0.000 0.253 19 D C 0.592 176.909 176.300 0.029 0.000 1.255 19 D CA 0.657 54.676 54.000 0.032 0.000 0.894 19 D CB 1.345 42.161 40.800 0.027 0.000 1.067 19 D HN 0.858 nan 8.370 nan 0.000 0.492 20 A N 3.507 126.350 122.820 0.038 0.000 3.293 20 A HA 0.242 4.562 4.320 0.000 0.000 0.282 20 A C 1.191 178.801 177.584 0.044 0.000 1.394 20 A CA -0.443 51.616 52.037 0.037 0.000 1.118 20 A CB 0.025 19.049 19.000 0.040 0.000 1.133 20 A HN 0.587 nan 8.150 nan 0.000 0.627 21 T N -0.354 114.222 114.554 0.038 0.000 2.914 21 T HA 0.060 4.410 4.350 0.000 0.000 0.240 21 T C 2.140 176.863 174.700 0.038 0.000 1.025 21 T CA 1.246 63.370 62.100 0.040 0.000 1.198 21 T CB -0.434 68.455 68.868 0.034 0.000 0.892 21 T HN 0.525 nan 8.240 nan 0.000 0.417 22 G N 2.459 111.276 108.800 0.027 0.000 2.422 22 G HA2 -0.083 3.877 3.960 0.000 0.000 0.218 22 G HA3 -0.083 3.877 3.960 0.000 0.000 0.218 22 G C 0.540 175.451 174.900 0.019 0.000 1.140 22 G CA 0.208 45.321 45.100 0.021 0.000 0.775 22 G HN 0.286 nan 8.290 nan 0.000 0.545 23 K N 1.181 121.592 120.400 0.019 0.000 2.578 23 K HA -0.029 4.291 4.320 0.000 0.000 0.279 23 K C 1.182 177.795 176.600 0.022 0.000 0.983 23 K CA 0.523 56.820 56.287 0.016 0.000 1.078 23 K CB 0.257 32.767 32.500 0.017 0.000 0.852 23 K HN 0.070 nan 8.250 nan 0.000 0.490 24 T N 2.339 116.900 114.554 0.012 0.000 3.118 24 T HA -0.022 4.328 4.350 0.000 0.000 0.260 24 T C 0.696 175.406 174.700 0.017 0.000 1.139 24 T CA -0.215 61.889 62.100 0.007 0.000 1.085 24 T CB -0.335 68.529 68.868 -0.006 0.000 0.934 24 T HN 0.624 nan 8.240 nan 0.000 0.518 25 L N -0.132 121.111 121.223 0.034 0.000 0.588 25 L HA -0.228 4.112 4.340 0.000 0.000 0.356 25 L C 0.772 177.664 176.870 0.036 0.000 1.005 25 L CA 1.366 56.240 54.840 0.056 0.000 1.223 25 L CB -1.487 40.638 42.059 0.109 0.000 0.021 25 L HN 0.657 nan 8.230 nan 0.000 0.093 26 G N 3.882 112.707 108.800 0.041 0.000 2.623 26 G HA2 -0.397 3.563 3.960 0.000 0.000 0.241 26 G HA3 -0.397 3.563 3.960 0.000 0.000 0.241 26 G C 1.071 175.974 174.900 0.005 0.000 1.114 26 G CA 0.794 45.908 45.100 0.024 0.000 0.682 26 G HN 0.940 nan 8.290 nan 0.000 0.524 27 R N -0.322 120.178 120.500 0.000 0.000 2.246 27 R HA 0.340 4.680 4.340 0.000 0.000 0.199 27 R C 2.461 178.754 176.300 -0.012 0.000 0.984 27 R CA 1.025 57.119 56.100 -0.009 0.000 1.015 27 R CB -0.169 30.124 30.300 -0.011 0.000 0.930 27 R HN 0.511 nan 8.270 nan 0.000 0.475 28 L N 0.545 121.766 121.223 -0.004 0.000 2.056 28 L HA 0.107 4.447 4.340 0.000 0.000 0.202 28 L C 2.280 179.138 176.870 -0.020 0.000 1.086 28 L CA 1.738 56.572 54.840 -0.011 0.000 0.758 28 L CB -0.853 41.209 42.059 0.006 0.000 0.912 28 L HN 0.068 nan 8.230 nan 0.000 0.446 29 A N -1.357 121.458 122.820 -0.008 0.000 1.985 29 A HA -0.378 3.942 4.320 0.000 0.000 0.223 29 A C 2.418 179.983 177.584 -0.032 0.000 1.189 29 A CA 2.837 54.862 52.037 -0.020 0.000 0.658 29 A CB -1.601 17.402 19.000 0.005 0.000 0.820 29 A HN 0.610 nan 8.150 nan 0.000 0.464 30 T N -1.497 113.043 114.554 -0.023 0.000 2.674 30 T HA -0.171 4.179 4.350 0.000 0.000 0.265 30 T C 1.849 176.526 174.700 -0.039 0.000 1.039 30 T CA 1.977 64.061 62.100 -0.027 0.000 1.150 30 T CB -0.239 68.617 68.868 -0.021 0.000 0.864 30 T HN 0.554 nan 8.240 nan 0.000 0.427 31 E N -0.006 120.166 120.200 -0.046 0.000 2.427 31 E HA 0.121 4.471 4.350 0.000 0.000 0.196 31 E C 1.926 178.478 176.600 -0.080 0.000 1.028 31 E CA 0.407 56.769 56.400 -0.063 0.000 0.864 31 E CB -0.319 29.340 29.700 -0.069 0.000 0.813 31 E HN 0.557 nan 8.360 nan 0.000 0.514 32 L N -0.660 120.518 121.223 -0.075 0.000 2.062 32 L HA 0.048 4.388 4.340 0.000 0.000 0.202 32 L C 2.426 179.243 176.870 -0.088 0.000 1.079 32 L CA 0.859 55.645 54.840 -0.091 0.000 0.755 32 L CB -0.765 41.239 42.059 -0.093 0.000 0.913 32 L HN 0.166 nan 8.230 nan 0.000 0.445 33 A N 0.090 122.860 122.820 -0.082 0.000 1.954 33 A HA -0.289 4.031 4.320 0.000 0.000 0.222 33 A C 2.382 179.933 177.584 -0.054 0.000 1.199 33 A CA 1.892 53.884 52.037 -0.074 0.000 0.657 33 A CB -0.653 18.316 19.000 -0.052 0.000 0.823 33 A HN 0.310 nan 8.150 nan 0.000 0.463 34 R N -0.882 119.595 120.500 -0.039 0.000 2.080 34 R HA -0.110 4.230 4.340 0.000 0.000 0.236 34 R C 2.319 178.642 176.300 0.039 0.000 1.137 34 R CA 1.907 58.002 56.100 -0.009 0.000 0.943 34 R CB -0.412 29.883 30.300 -0.010 0.000 0.846 34 R HN 0.606 nan 8.270 nan 0.000 0.431 35 R N 0.030 120.553 120.500 0.038 0.000 2.200 35 R HA 0.076 4.416 4.340 0.000 0.000 0.208 35 R C 2.060 178.375 176.300 0.025 0.000 1.033 35 R CA 0.182 56.367 56.100 0.142 0.000 1.000 35 R CB -0.019 30.246 30.300 -0.058 0.000 0.906 35 R HN 0.062 nan 8.270 nan 0.000 0.462 36 L N 0.583 121.767 121.223 -0.066 0.000 2.201 36 L HA -0.080 4.260 4.340 0.000 0.000 0.212 36 L C 2.058 178.853 176.870 -0.124 0.000 1.105 36 L CA 1.611 56.375 54.840 -0.127 0.000 0.775 36 L CB -0.608 41.353 42.059 -0.164 0.000 0.913 36 L HN 0.128 nan 8.230 nan 0.000 0.440 37 R N -0.617 119.827 120.500 -0.093 0.000 2.317 37 R HA 0.110 4.450 4.340 0.000 0.000 0.208 37 R C 1.058 177.279 176.300 -0.132 0.000 0.914 37 R CA 0.653 56.694 56.100 -0.099 0.000 1.060 37 R CB 0.184 30.439 30.300 -0.075 0.000 1.015 37 R HN 0.346 nan 8.270 nan 0.000 0.498 38 G N 1.944 110.645 108.800 -0.165 0.000 2.198 38 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 38 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 38 G C 0.485 175.185 174.900 -0.335 0.000 1.025 38 G CA 0.635 45.525 45.100 -0.350 0.000 0.769 38 G HN 0.259 nan 8.290 nan 0.000 0.507 39 K N 0.702 121.010 120.400 -0.153 0.000 2.665 39 K HA 0.089 4.409 4.320 0.000 0.000 0.196 39 K C 1.470 178.056 176.600 -0.023 0.000 1.021 39 K CA 1.169 57.410 56.287 -0.077 0.000 1.066 39 K CB -0.492 31.992 32.500 -0.027 0.000 0.849 39 K HN 0.909 nan 8.250 nan 0.000 0.500 40 H N -3.251 115.791 119.070 -0.047 0.000 2.785 40 H HA 0.409 4.965 4.556 0.000 0.000 0.268 40 H C 0.014 175.328 175.328 -0.023 0.000 1.153 40 H CA -0.723 55.300 56.048 -0.041 0.000 1.111 40 H CB 0.366 30.093 29.762 -0.057 0.000 1.633 40 H HN -0.105 nan 8.280 nan 0.000 0.576 41 K N 0.288 120.588 120.400 -0.166 0.000 2.209 41 K HA 0.706 5.026 4.320 0.000 0.000 0.252 41 K C -0.052 176.529 176.600 -0.031 0.000 1.062 41 K CA -0.935 55.303 56.287 -0.083 0.000 1.003 41 K CB 0.692 33.109 32.500 -0.138 0.000 1.495 41 K HN 0.053 nan 8.250 nan 0.000 0.641 42 A N 2.353 125.165 122.820 -0.014 0.000 3.051 42 A HA -0.033 4.287 4.320 0.000 0.000 0.257 42 A C 0.858 178.505 177.584 0.104 0.000 1.785 42 A CA 0.257 52.300 52.037 0.009 0.000 1.420 42 A CB -0.815 18.135 19.000 -0.083 0.000 1.063 42 A HN 0.614 nan 8.150 nan 0.000 0.630 43 E N 0.687 120.911 120.200 0.040 0.000 2.533 43 E HA -0.172 4.178 4.350 0.000 0.000 0.201 43 E C -0.340 176.302 176.600 0.069 0.000 1.097 43 E CA -0.233 56.173 56.400 0.009 0.000 0.887 43 E CB -0.308 29.346 29.700 -0.076 0.000 0.855 43 E HN 0.713 nan 8.360 nan 0.000 0.540 44 Y N 0.973 121.316 120.300 0.072 0.000 2.857 44 Y HA -0.133 4.417 4.550 0.000 0.000 0.373 44 Y C 0.008 175.908 175.900 -0.001 0.000 1.346 44 Y CA 1.519 59.673 58.100 0.090 0.000 1.736 44 Y CB -0.004 38.639 38.460 0.305 0.000 1.236 44 Y HN -0.012 nan 8.280 nan 0.000 0.507 45 T N 6.136 120.585 114.554 -0.176 0.000 5.011 45 T HA 0.027 4.377 4.350 0.000 0.000 0.146 45 T C -2.076 172.342 174.700 -0.470 0.000 0.520 45 T CA -0.260 61.688 62.100 -0.253 0.000 0.607 45 T CB -0.723 68.158 68.868 0.022 0.000 0.856 45 T HN 0.436 nan 8.240 nan 0.000 0.335 46 P HA -0.114 nan 4.420 nan 0.000 0.221 46 P C 1.246 178.346 177.300 -0.335 0.000 1.141 46 P CA 1.220 64.041 63.100 -0.465 0.000 0.794 46 P CB -0.072 31.370 31.700 -0.430 0.000 0.764 47 H N -2.363 116.684 119.070 -0.038 0.000 2.415 47 H HA 0.149 4.705 4.556 0.000 0.000 0.297 47 H C 0.910 176.233 175.328 -0.008 0.000 1.048 47 H CA 0.538 56.577 56.048 -0.016 0.000 1.365 47 H CB -0.545 29.218 29.762 0.001 0.000 1.421 47 H HN -0.004 nan 8.280 nan 0.000 0.533 48 V N 2.852 122.798 119.914 0.053 0.000 2.919 48 V HA 0.126 4.246 4.120 0.000 0.000 0.316 48 V C -0.305 175.773 176.094 -0.026 0.000 1.077 48 V CA -1.130 61.187 62.300 0.028 0.000 0.977 48 V CB 2.354 34.205 31.823 0.046 0.000 1.039 48 V HN 0.269 nan 8.190 nan 0.000 0.441 49 D N 0.379 120.758 120.400 -0.035 0.000 2.280 49 D HA 0.203 4.843 4.640 0.000 0.000 0.243 49 D C 0.609 176.857 176.300 -0.088 0.000 1.129 49 D CA -0.329 53.626 54.000 -0.076 0.000 0.848 49 D CB 1.505 42.249 40.800 -0.092 0.000 1.107 49 D HN 0.659 nan 8.370 nan 0.000 0.471 50 T N -0.945 113.545 114.554 -0.106 0.000 3.134 50 T HA 0.357 4.707 4.350 0.000 0.000 0.260 50 T C 1.026 175.623 174.700 -0.171 0.000 1.027 50 T CA -0.556 61.480 62.100 -0.107 0.000 0.913 50 T CB 0.032 68.855 68.868 -0.074 0.000 1.046 50 T HN 0.453 nan 8.240 nan 0.000 0.553 51 G N 1.098 109.778 108.800 -0.201 0.000 2.527 51 G HA2 0.414 4.374 3.960 0.000 0.000 0.248 51 G HA3 0.414 4.374 3.960 0.000 0.000 0.248 51 G C -0.659 174.097 174.900 -0.241 0.000 1.231 51 G CA -0.551 44.424 45.100 -0.208 0.000 0.838 51 G HN 0.293 nan 8.290 nan 0.000 0.570 52 D N -0.151 120.188 120.400 -0.101 0.000 2.304 52 D HA 0.138 4.778 4.640 0.000 0.000 0.247 52 D C -0.351 175.760 176.300 -0.316 0.000 1.089 52 D CA 0.254 54.196 54.000 -0.096 0.000 0.910 52 D CB 0.905 41.883 40.800 0.297 0.000 1.199 52 D HN 0.309 nan 8.370 nan 0.000 0.426 53 Y N 1.062 121.055 120.300 -0.512 0.000 2.587 53 Y HA 0.190 4.740 4.550 0.000 0.000 0.344 53 Y C 0.576 176.167 175.900 -0.514 0.000 1.061 53 Y CA -0.331 57.271 58.100 -0.830 0.000 1.370 53 Y CB 0.108 37.325 38.460 -2.072 0.000 1.163 53 Y HN 0.207 nan 8.280 nan 0.000 0.527 54 I N 6.360 126.854 120.570 -0.126 0.000 2.498 54 I HA 0.562 4.732 4.170 0.000 0.000 0.290 54 I C -0.944 175.188 176.117 0.025 0.000 1.032 54 I CA -1.283 60.036 61.300 0.032 0.000 1.073 54 I CB 1.262 39.270 38.000 0.014 0.000 1.251 54 I HN 0.481 nan 8.210 nan 0.000 0.426 55 I N 7.656 128.285 120.570 0.098 0.000 2.418 55 I HA 0.677 4.847 4.170 0.000 0.000 0.287 55 I C -0.089 176.090 176.117 0.103 0.000 1.008 55 I CA -0.879 60.492 61.300 0.117 0.000 1.104 55 I CB 1.579 39.709 38.000 0.216 0.000 1.264 55 I HN 0.562 nan 8.210 nan 0.000 0.438 56 V N 4.585 124.552 119.914 0.089 0.000 3.766 56 V HA 0.300 4.420 4.120 0.000 0.000 0.286 56 V C 0.221 176.393 176.094 0.130 0.000 1.055 56 V CA 0.160 62.508 62.300 0.081 0.000 1.060 56 V CB 1.064 32.922 31.823 0.057 0.000 1.210 56 V HN 0.910 nan 8.190 nan 0.000 0.457 57 L N -0.906 120.383 121.223 0.109 0.000 3.202 57 L HA 0.483 4.823 4.340 0.000 0.000 0.166 57 L C 0.851 177.787 176.870 0.111 0.000 1.204 57 L CA 0.546 55.461 54.840 0.125 0.000 0.894 57 L CB -0.930 41.177 42.059 0.080 0.000 1.719 57 L HN 0.741 nan 8.230 nan 0.000 0.562 58 N N 1.268 120.015 118.700 0.077 0.000 3.254 58 N HA 0.328 5.068 4.740 0.000 0.000 0.308 58 N C 1.062 176.609 175.510 0.062 0.000 1.281 58 N CA 0.665 53.755 53.050 0.066 0.000 1.212 58 N CB 0.427 38.945 38.487 0.051 0.000 1.478 58 N HN 0.436 nan 8.380 nan 0.000 0.548 59 A N 1.158 124.018 122.820 0.067 0.000 1.883 59 A HA -0.229 4.091 4.320 0.000 0.000 0.217 59 A C 1.877 179.479 177.584 0.030 0.000 1.186 59 A CA 1.711 53.779 52.037 0.050 0.000 0.624 59 A CB -0.347 18.678 19.000 0.042 0.000 0.822 59 A HN 0.555 nan 8.150 nan 0.000 0.444 60 D N 0.308 120.719 120.400 0.018 0.000 2.203 60 D HA -0.218 4.422 4.640 0.000 0.000 0.199 60 D C 1.042 177.355 176.300 0.021 0.000 0.997 60 D CA 1.754 55.752 54.000 -0.004 0.000 0.863 60 D CB -0.458 40.344 40.800 0.003 0.000 0.928 60 D HN 0.549 nan 8.370 nan 0.000 0.458 61 K N 0.328 120.754 120.400 0.045 0.000 2.576 61 K HA 0.265 4.585 4.320 0.000 0.000 0.209 61 K C -0.071 176.577 176.600 0.080 0.000 1.049 61 K CA -0.364 55.959 56.287 0.059 0.000 1.140 61 K CB 1.639 34.166 32.500 0.046 0.000 0.871 61 K HN -0.010 nan 8.250 nan 0.000 0.479 62 V N 1.297 121.275 119.914 0.107 0.000 2.649 62 V HA 0.440 4.560 4.120 0.000 0.000 0.292 62 V C -0.512 175.686 176.094 0.174 0.000 1.055 62 V CA -0.482 61.896 62.300 0.129 0.000 1.023 62 V CB 0.993 32.900 31.823 0.140 0.000 0.992 62 V HN 0.329 nan 8.190 nan 0.000 0.480 63 A N 5.651 128.532 122.820 0.102 0.000 2.252 63 A HA 0.519 4.839 4.320 0.000 0.000 0.309 63 A C 0.701 178.277 177.584 -0.014 0.000 1.285 63 A CA 0.125 52.193 52.037 0.052 0.000 0.900 63 A CB 1.423 20.438 19.000 0.024 0.000 1.157 63 A HN 1.183 nan 8.150 nan 0.000 0.536 64 V N 2.973 122.800 119.914 -0.146 0.000 2.379 64 V HA -0.015 4.105 4.120 0.000 0.000 0.245 64 V C 0.795 176.783 176.094 -0.176 0.000 1.044 64 V CA 2.446 64.567 62.300 -0.299 0.000 1.036 64 V CB -0.774 30.576 31.823 -0.789 0.000 0.664 64 V HN 1.266 nan 8.190 nan 0.000 0.453 65 T N 0.605 115.075 114.554 -0.140 0.000 3.069 65 T HA 0.133 4.483 4.350 0.000 0.000 0.450 65 T C -0.042 174.607 174.700 -0.085 0.000 0.775 65 T CA 0.713 62.763 62.100 -0.085 0.000 2.370 65 T CB -1.873 66.962 68.868 -0.054 0.000 1.690 65 T HN 1.472 nan 8.240 nan 0.000 0.649 66 G N 1.374 110.124 108.800 -0.082 0.000 2.344 66 G HA2 0.407 4.367 3.960 0.000 0.000 0.282 66 G HA3 0.407 4.367 3.960 0.000 0.000 0.282 66 G C -0.356 174.508 174.900 -0.061 0.000 1.281 66 G CA -0.317 44.743 45.100 -0.066 0.000 0.877 66 G HN 0.340 nan 8.290 nan 0.000 0.494 67 N N 0.615 119.287 118.700 -0.047 0.000 2.362 67 N HA 0.053 4.793 4.740 0.000 0.000 0.211 67 N C 1.265 176.750 175.510 -0.043 0.000 1.170 67 N CA 0.516 53.546 53.050 -0.035 0.000 0.828 67 N CB -0.084 38.392 38.487 -0.020 0.000 1.034 67 N HN 0.625 nan 8.380 nan 0.000 0.475 68 K N -1.096 119.255 120.400 -0.081 0.000 2.440 68 K HA 0.209 4.529 4.320 0.000 0.000 0.206 68 K C 1.311 177.800 176.600 -0.184 0.000 1.025 68 K CA -0.393 55.831 56.287 -0.104 0.000 1.135 68 K CB 0.497 32.924 32.500 -0.122 0.000 0.856 68 K HN -0.204 nan 8.250 nan 0.000 0.502 69 R N 1.805 122.214 120.500 -0.151 0.000 2.237 69 R HA -0.045 4.295 4.340 0.000 0.000 0.219 69 R C 0.779 177.134 176.300 0.091 0.000 1.080 69 R CA 1.871 57.899 56.100 -0.120 0.000 0.995 69 R CB -0.151 30.134 30.300 -0.026 0.000 0.875 69 R HN 0.420 nan 8.270 nan 0.000 0.462 70 T N -5.227 109.364 114.554 0.060 0.000 3.253 70 T HA 0.244 4.594 4.350 0.000 0.000 0.299 70 T C -0.189 174.555 174.700 0.074 0.000 0.927 70 T CA -0.530 61.627 62.100 0.095 0.000 0.926 70 T CB 0.301 69.207 68.868 0.063 0.000 1.183 70 T HN -0.070 nan 8.240 nan 0.000 0.557 71 D N 0.852 121.284 120.400 0.055 0.000 2.740 71 D HA 0.295 4.935 4.640 0.000 0.000 0.301 71 D C 0.454 176.776 176.300 0.036 0.000 1.408 71 D CA -0.323 53.700 54.000 0.039 0.000 0.808 71 D CB 0.707 41.516 40.800 0.016 0.000 1.128 71 D HN 0.169 nan 8.370 nan 0.000 0.465 72 K N -0.008 120.444 120.400 0.087 0.000 2.679 72 K HA 0.315 4.635 4.320 0.000 0.000 0.280 72 K C 1.453 178.054 176.600 0.001 0.000 1.040 72 K CA -0.201 56.128 56.287 0.070 0.000 1.002 72 K CB 0.658 33.312 32.500 0.258 0.000 1.276 72 K HN -0.064 nan 8.250 nan 0.000 0.492 73 V N -3.796 116.046 119.914 -0.120 0.000 3.449 73 V HA 0.171 4.291 4.120 0.000 0.000 0.208 73 V C -0.116 175.734 176.094 -0.407 0.000 1.269 73 V CA -0.196 61.887 62.300 -0.363 0.000 1.301 73 V CB -0.986 30.662 31.823 -0.293 0.000 1.306 73 V HN 0.669 nan 8.190 nan 0.000 0.531 74 Y N 0.678 120.838 120.300 -0.232 0.000 2.971 74 Y HA -0.205 4.345 4.550 0.000 0.000 0.174 74 Y C -0.230 175.614 175.900 -0.094 0.000 1.576 74 Y CA 0.323 58.366 58.100 -0.095 0.000 0.872 74 Y CB -2.283 36.154 38.460 -0.039 0.000 1.396 74 Y HN 0.487 nan 8.280 nan 0.000 0.377 75 Y N 1.713 122.145 120.300 0.220 0.000 2.376 75 Y HA 0.606 5.156 4.550 0.000 0.000 0.325 75 Y C 0.918 176.993 175.900 0.292 0.000 1.199 75 Y CA -0.530 57.689 58.100 0.198 0.000 1.206 75 Y CB 1.057 39.580 38.460 0.105 0.000 1.229 75 Y HN 0.397 nan 8.280 nan 0.000 0.480 76 H N -0.646 118.589 119.070 0.274 0.000 3.037 76 H HA 0.355 4.911 4.556 0.000 0.000 0.355 76 H C -2.131 173.312 175.328 0.193 0.000 1.263 76 H CA -1.004 55.165 56.048 0.201 0.000 1.129 76 H CB 1.561 31.409 29.762 0.143 0.000 1.861 76 H HN 0.868 nan 8.280 nan 0.000 0.546 77 H N 1.898 121.030 119.070 0.105 0.000 2.887 77 H HA 0.189 4.745 4.556 0.000 0.000 0.300 77 H C 1.050 176.435 175.328 0.095 0.000 1.038 77 H CA 0.290 56.361 56.048 0.038 0.000 1.352 77 H CB 1.259 31.043 29.762 0.036 0.000 1.473 77 H HN 0.869 nan 8.280 nan 0.000 0.503 78 T N 1.246 115.842 114.554 0.070 0.000 2.685 78 T HA -0.116 4.234 4.350 0.000 0.000 0.268 78 T C 1.524 176.397 174.700 0.288 0.000 1.034 78 T CA 1.433 63.650 62.100 0.196 0.000 1.149 78 T CB -0.244 68.706 68.868 0.135 0.000 0.860 78 T HN 0.927 nan 8.240 nan 0.000 0.449 79 G N 0.288 109.304 108.800 0.359 0.000 2.215 79 G HA2 0.134 4.094 3.960 0.000 0.000 0.187 79 G HA3 0.134 4.094 3.960 0.000 0.000 0.187 79 G C -0.300 174.532 174.900 -0.113 0.000 1.039 79 G CA -0.115 45.085 45.100 0.166 0.000 0.771 79 G HN 0.898 nan 8.290 nan 0.000 0.507 80 H N -1.403 117.732 119.070 0.109 0.000 2.947 80 H HA 0.687 5.243 4.556 0.000 0.000 0.290 80 H C 1.743 177.105 175.328 0.057 0.000 1.430 80 H CA -0.393 55.694 56.048 0.066 0.000 1.189 80 H CB 0.112 29.882 29.762 0.012 0.000 1.875 80 H HN 0.078 nan 8.280 nan 0.000 0.568 81 I N 0.019 120.704 120.570 0.191 0.000 4.892 81 I HA -0.430 3.740 4.170 0.000 0.000 0.041 81 I C 2.400 178.532 176.117 0.025 0.000 0.636 81 I CA 1.917 63.272 61.300 0.092 0.000 0.383 81 I CB -1.245 36.788 38.000 0.056 0.000 0.415 81 I HN 0.823 nan 8.210 nan 0.000 0.188 82 G N -0.404 108.375 108.800 -0.035 0.000 2.599 82 G HA2 -0.080 3.880 3.960 0.000 0.000 0.219 82 G HA3 -0.080 3.880 3.960 0.000 0.000 0.219 82 G C 1.396 176.154 174.900 -0.236 0.000 1.193 82 G CA 2.690 47.736 45.100 -0.090 0.000 0.778 82 G HN 1.482 nan 8.290 nan 0.000 0.589 83 G N 0.042 108.597 108.800 -0.409 0.000 4.300 83 G HA2 -0.378 3.582 3.960 0.000 0.000 0.222 83 G HA3 -0.378 3.582 3.960 0.000 0.000 0.222 83 G C 0.763 175.271 174.900 -0.653 0.000 1.344 83 G CA 0.782 45.267 45.100 -1.025 0.000 1.014 83 G HN 1.277 nan 8.290 nan 0.000 0.641 84 I N 3.373 123.718 120.570 -0.374 0.000 2.573 84 I HA 0.409 4.579 4.170 0.000 0.000 0.295 84 I C 0.491 176.542 176.117 -0.111 0.000 1.141 84 I CA -0.187 61.039 61.300 -0.122 0.000 1.364 84 I CB -0.356 37.630 38.000 -0.024 0.000 1.447 84 I HN 0.287 nan 8.210 nan 0.000 0.571 85 K N 5.989 126.253 120.400 -0.226 0.000 2.130 85 K HA 0.396 4.716 4.320 0.000 0.000 0.268 85 K C -0.316 176.264 176.600 -0.033 0.000 0.983 85 K CA -0.648 55.507 56.287 -0.219 0.000 0.893 85 K CB 1.444 33.659 32.500 -0.475 0.000 1.066 85 K HN 0.600 nan 8.250 nan 0.000 0.450 86 Q N 0.415 120.244 119.800 0.048 0.000 2.252 86 Q HA 0.730 5.070 4.340 0.000 0.000 0.256 86 Q C -1.549 174.479 176.000 0.048 0.000 1.020 86 Q CA -0.791 55.047 55.803 0.057 0.000 0.913 86 Q CB 1.836 30.618 28.738 0.073 0.000 1.286 86 Q HN 0.699 nan 8.270 nan 0.000 0.480 87 A N 1.308 124.133 122.820 0.008 0.000 1.957 87 A HA 0.193 4.513 4.320 0.000 0.000 0.286 87 A C -0.667 176.939 177.584 0.037 0.000 0.993 87 A CA -0.507 51.545 52.037 0.026 0.000 0.961 87 A CB 0.230 19.256 19.000 0.043 0.000 1.207 87 A HN 0.516 nan 8.150 nan 0.000 0.340 88 T N 0.888 115.467 114.554 0.043 0.000 2.860 88 T HA 0.409 4.759 4.350 0.000 0.000 0.299 88 T C 1.286 176.063 174.700 0.129 0.000 1.045 88 T CA 0.530 62.698 62.100 0.113 0.000 1.071 88 T CB 0.017 68.941 68.868 0.094 0.000 0.985 88 T HN 1.117 nan 8.240 nan 0.000 0.537 89 F N 2.434 122.441 119.950 0.095 0.000 2.063 89 F HA -0.164 4.363 4.527 0.000 0.000 0.298 89 F C 2.453 178.237 175.800 -0.026 0.000 1.109 89 F CA 2.682 60.703 58.000 0.036 0.000 1.212 89 F CB -0.351 38.731 39.000 0.136 0.000 0.973 89 F HN 0.910 nan 8.300 nan 0.000 0.480 90 E N 0.025 120.395 120.200 0.284 0.000 2.147 90 E HA -0.303 4.048 4.350 0.000 0.000 0.199 90 E C 1.941 178.530 176.600 -0.019 0.000 1.005 90 E CA 2.020 58.506 56.400 0.144 0.000 0.810 90 E CB -0.362 29.426 29.700 0.147 0.000 0.736 90 E HN 0.702 nan 8.360 nan 0.000 0.460 91 E N -0.557 119.624 120.200 -0.032 0.000 2.230 91 E HA -0.063 4.287 4.350 0.000 0.000 0.192 91 E C 2.096 178.609 176.600 -0.145 0.000 0.987 91 E CA 0.461 56.822 56.400 -0.065 0.000 0.841 91 E CB 0.042 29.724 29.700 -0.031 0.000 0.783 91 E HN 0.334 nan 8.360 nan 0.000 0.481 92 M N 0.169 119.621 119.600 -0.247 0.000 2.296 92 M HA -0.094 4.386 4.480 0.000 0.000 0.265 92 M C 1.898 177.969 176.300 -0.381 0.000 1.064 92 M CA 0.973 56.048 55.300 -0.376 0.000 1.109 92 M CB -0.238 31.979 32.600 -0.638 0.000 1.396 92 M HN 0.151 nan 8.290 nan 0.000 0.430 93 I N 0.305 120.639 120.570 -0.393 0.000 2.406 93 I HA -0.081 4.089 4.170 0.000 0.000 0.249 93 I C 1.594 177.614 176.117 -0.163 0.000 1.122 93 I CA 0.576 61.703 61.300 -0.288 0.000 1.431 93 I CB -0.534 37.309 38.000 -0.261 0.000 1.087 93 I HN 0.084 nan 8.210 nan 0.000 0.424 94 A N 2.093 124.834 122.820 -0.131 0.000 3.004 94 A HA 0.420 4.740 4.320 0.000 0.000 0.252 94 A C 0.068 177.605 177.584 -0.079 0.000 1.802 94 A CA 0.034 52.022 52.037 -0.081 0.000 1.424 94 A CB -1.364 17.602 19.000 -0.056 0.000 1.005 94 A HN 0.502 nan 8.150 nan 0.000 0.631 95 R N -2.169 118.278 120.500 -0.088 0.000 6.062 95 R HA -0.007 4.333 4.340 0.000 0.000 0.235 95 R C -0.632 175.607 176.300 -0.101 0.000 0.906 95 R CA -0.537 55.517 56.100 -0.078 0.000 1.411 95 R CB -0.641 29.617 30.300 -0.070 0.000 1.282 95 R HN 0.206 nan 8.270 nan 0.000 0.737 96 R N 2.027 122.479 120.500 -0.080 0.000 1.545 96 R HA -0.134 4.206 4.340 0.000 0.000 0.183 96 R C -1.240 174.990 176.300 -0.118 0.000 0.533 96 R CA 0.774 56.824 56.100 -0.083 0.000 0.364 96 R CB -0.233 30.021 30.300 -0.078 0.000 1.620 96 R HN 0.603 nan 8.270 nan 0.000 0.571 97 P HA -0.137 nan 4.420 nan 0.000 0.226 97 P C 0.414 177.651 177.300 -0.104 0.000 1.153 97 P CA 0.814 63.822 63.100 -0.154 0.000 0.777 97 P CB 0.164 31.791 31.700 -0.121 0.000 0.794 98 E N 0.477 120.642 120.200 -0.060 0.000 2.284 98 E HA -0.195 4.155 4.350 0.000 0.000 0.200 98 E C 1.784 178.372 176.600 -0.021 0.000 1.008 98 E CA 0.994 57.379 56.400 -0.025 0.000 0.829 98 E CB -0.410 29.274 29.700 -0.026 0.000 0.744 98 E HN 0.421 nan 8.360 nan 0.000 0.491 99 R N 0.022 120.484 120.500 -0.063 0.000 2.290 99 R HA 0.079 4.419 4.340 0.000 0.000 0.197 99 R C 2.220 178.492 176.300 -0.045 0.000 0.913 99 R CA -0.071 56.001 56.100 -0.046 0.000 1.040 99 R CB 0.461 30.712 30.300 -0.082 0.000 0.992 99 R HN -0.045 nan 8.270 nan 0.000 0.500 100 V N 1.135 120.988 119.914 -0.102 0.000 2.283 100 V HA -0.211 3.909 4.120 0.000 0.000 0.243 100 V C 2.100 178.262 176.094 0.114 0.000 1.039 100 V CA 1.434 63.725 62.300 -0.016 0.000 1.016 100 V CB -0.218 31.556 31.823 -0.081 0.000 0.650 100 V HN 0.270 nan 8.190 nan 0.000 0.449 101 I N 0.374 120.987 120.570 0.071 0.000 2.614 101 I HA -0.198 3.972 4.170 0.000 0.000 0.258 101 I C 2.451 178.606 176.117 0.064 0.000 1.189 101 I CA 1.691 63.033 61.300 0.070 0.000 1.462 101 I CB -0.848 37.179 38.000 0.046 0.000 1.092 101 I HN 0.564 nan 8.210 nan 0.000 0.442 102 E N 2.104 122.358 120.200 0.091 0.000 2.051 102 E HA -0.194 4.156 4.350 0.000 0.000 0.189 102 E C 2.151 178.899 176.600 0.248 0.000 0.979 102 E CA 1.130 57.631 56.400 0.169 0.000 0.803 102 E CB -0.027 29.783 29.700 0.183 0.000 0.761 102 E HN 0.524 nan 8.360 nan 0.000 0.451 103 I N -1.529 119.164 120.570 0.206 0.000 3.578 103 I HA 0.280 4.450 4.170 0.000 0.000 0.295 103 I C 1.819 178.057 176.117 0.203 0.000 1.280 103 I CA 0.829 62.263 61.300 0.223 0.000 1.347 103 I CB 0.576 38.710 38.000 0.225 0.000 1.051 103 I HN 0.062 nan 8.210 nan 0.000 0.460 104 A N 0.389 123.317 122.820 0.180 0.000 2.123 104 A HA 0.169 4.489 4.320 0.000 0.000 0.214 104 A C 2.195 179.826 177.584 0.080 0.000 1.152 104 A CA 1.154 53.273 52.037 0.135 0.000 0.728 104 A CB -0.490 18.599 19.000 0.148 0.000 0.814 104 A HN 0.367 nan 8.150 nan 0.000 0.464 105 V N -0.915 119.036 119.914 0.062 0.000 3.661 105 V HA 0.098 4.218 4.120 0.000 0.000 0.271 105 V C 1.995 178.110 176.094 0.034 0.000 1.315 105 V CA 1.682 63.979 62.300 -0.005 0.000 1.072 105 V CB 0.185 31.940 31.823 -0.113 0.000 0.830 105 V HN 0.491 nan 8.190 nan 0.000 0.443 106 K N 1.190 121.696 120.400 0.177 0.000 2.062 106 K HA 0.115 4.435 4.320 0.000 0.000 0.205 106 K C 1.965 178.656 176.600 0.152 0.000 1.051 106 K CA 1.931 58.393 56.287 0.292 0.000 0.941 106 K CB -0.968 31.790 32.500 0.430 0.000 0.719 106 K HN 0.397 nan 8.250 nan 0.000 0.440 107 G N 0.495 109.363 108.800 0.114 0.000 2.479 107 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 107 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 107 G C 1.384 176.313 174.900 0.048 0.000 1.115 107 G CA 0.951 46.093 45.100 0.071 0.000 0.757 107 G HN 0.247 nan 8.290 nan 0.000 0.560 108 M N -0.263 119.363 119.600 0.043 0.000 2.394 108 M HA 0.265 4.745 4.480 0.000 0.000 0.266 108 M C 0.954 177.261 176.300 0.012 0.000 1.098 108 M CA 0.348 55.658 55.300 0.017 0.000 1.149 108 M CB -0.297 32.303 32.600 -0.000 0.000 1.369 108 M HN 0.023 nan 8.290 nan 0.000 0.450 109 L N 2.166 123.406 121.223 0.029 0.000 2.436 109 L HA 0.168 4.508 4.340 0.000 0.000 0.265 109 L C -1.777 175.116 176.870 0.039 0.000 1.168 109 L CA -1.528 53.330 54.840 0.030 0.000 0.815 109 L CB 0.044 42.140 42.059 0.062 0.000 1.109 109 L HN -0.011 nan 8.230 nan 0.000 0.462 110 P HA 0.334 nan 4.420 nan 0.000 0.321 110 P C -0.863 176.451 177.300 0.024 0.000 1.304 110 P CA -0.391 62.718 63.100 0.015 0.000 0.759 110 P CB 1.079 32.777 31.700 -0.004 0.000 1.385 111 K N -2.345 118.064 120.400 0.015 0.000 1.792 111 K HA -0.191 4.129 4.320 0.000 0.000 0.412 111 K C 0.967 177.578 176.600 0.019 0.000 1.788 111 K CA 1.418 57.714 56.287 0.015 0.000 0.707 111 K CB -2.387 30.122 32.500 0.015 0.000 1.113 111 K HN 0.803 nan 8.250 nan 0.000 0.728 112 G N -0.639 108.172 108.800 0.018 0.000 3.680 112 G HA2 0.182 4.142 3.960 0.000 0.000 0.211 112 G HA3 0.182 4.142 3.960 0.000 0.000 0.211 112 G C -1.759 173.149 174.900 0.013 0.000 1.509 112 G CA 0.471 45.580 45.100 0.014 0.000 0.868 112 G HN 0.411 nan 8.290 nan 0.000 0.759 113 P HA 0.153 nan 4.420 nan 0.000 0.213 113 P C 1.965 179.278 177.300 0.022 0.000 1.176 113 P CA 0.420 63.529 63.100 0.016 0.000 0.894 113 P CB 0.012 31.721 31.700 0.015 0.000 0.771 114 L N -0.113 121.124 121.223 0.023 0.000 2.156 114 L HA 0.119 4.459 4.340 0.000 0.000 0.208 114 L C 2.098 178.985 176.870 0.027 0.000 1.095 114 L CA 2.073 56.926 54.840 0.023 0.000 0.770 114 L CB -1.507 40.563 42.059 0.019 0.000 0.914 114 L HN -0.035 nan 8.230 nan 0.000 0.439 115 G N -0.654 108.165 108.800 0.031 0.000 2.440 115 G HA2 -0.339 3.621 3.960 0.000 0.000 0.218 115 G HA3 -0.339 3.621 3.960 0.000 0.000 0.218 115 G C 1.738 176.689 174.900 0.085 0.000 1.154 115 G CA 0.769 45.897 45.100 0.047 0.000 0.767 115 G HN 0.328 nan 8.290 nan 0.000 0.552 116 R N 0.939 121.478 120.500 0.066 0.000 2.193 116 R HA 0.285 4.625 4.340 0.000 0.000 0.213 116 R C 2.632 178.991 176.300 0.098 0.000 1.055 116 R CA 1.167 57.311 56.100 0.073 0.000 0.995 116 R CB -0.697 29.606 30.300 0.004 0.000 0.893 116 R HN 0.244 nan 8.270 nan 0.000 0.459 117 A N 0.044 122.905 122.820 0.067 0.000 1.930 117 A HA -0.107 4.213 4.320 0.000 0.000 0.217 117 A C 2.075 179.690 177.584 0.051 0.000 1.175 117 A CA 1.491 53.563 52.037 0.057 0.000 0.627 117 A CB -0.356 18.664 19.000 0.034 0.000 0.815 117 A HN 0.337 nan 8.150 nan 0.000 0.443 118 M N -2.254 117.369 119.600 0.039 0.000 2.229 118 M HA -0.012 4.468 4.480 0.000 0.000 0.264 118 M C 2.016 178.324 176.300 0.014 0.000 1.063 118 M CA 1.188 56.479 55.300 -0.016 0.000 1.114 118 M CB -0.347 32.232 32.600 -0.035 0.000 1.387 118 M HN 0.457 nan 8.290 nan 0.000 0.420 119 F N 1.517 121.445 119.950 -0.036 0.000 2.134 119 F HA -0.179 4.348 4.527 0.000 0.000 0.299 119 F C 2.257 178.052 175.800 -0.008 0.000 1.097 119 F CA 1.672 59.660 58.000 -0.020 0.000 1.264 119 F CB -0.272 38.725 39.000 -0.005 0.000 1.001 119 F HN -0.039 nan 8.300 nan 0.000 0.479 120 R N 0.268 120.948 120.500 0.301 0.000 2.276 120 R HA -0.185 4.155 4.340 0.000 0.000 0.243 120 R C 1.405 177.821 176.300 0.193 0.000 1.161 120 R CA 1.396 57.636 56.100 0.233 0.000 1.007 120 R CB -0.376 30.030 30.300 0.178 0.000 0.867 120 R HN 0.296 nan 8.270 nan 0.000 0.472 121 K N 0.343 120.781 120.400 0.063 0.000 2.469 121 K HA 0.067 4.387 4.320 0.000 0.000 0.201 121 K C -0.384 176.175 176.600 -0.068 0.000 1.028 121 K CA 0.050 56.320 56.287 -0.028 0.000 1.170 121 K CB 0.311 32.575 32.500 -0.394 0.000 0.874 121 K HN -0.011 nan 8.250 nan 0.000 0.507 122 L N 1.363 122.559 121.223 -0.045 0.000 2.372 122 L HA 0.321 4.661 4.340 0.000 0.000 0.273 122 L C -1.281 175.589 176.870 0.001 0.000 0.989 122 L CA -0.575 54.205 54.840 -0.100 0.000 0.841 122 L CB 1.018 42.886 42.059 -0.318 0.000 1.225 122 L HN -0.241 nan 8.230 nan 0.000 0.414 123 K N 2.628 123.042 120.400 0.023 0.000 2.123 123 K HA 0.604 4.924 4.320 0.000 0.000 0.248 123 K C 0.120 176.770 176.600 0.084 0.000 0.969 123 K CA -0.304 56.014 56.287 0.052 0.000 0.882 123 K CB 2.185 34.725 32.500 0.067 0.000 1.080 123 K HN 0.330 nan 8.250 nan 0.000 0.441 124 V N 1.235 121.172 119.914 0.037 0.000 3.054 124 V HA 0.237 4.357 4.120 0.000 0.000 0.227 124 V C -0.426 175.794 176.094 0.210 0.000 1.252 124 V CA 0.523 62.877 62.300 0.090 0.000 1.279 124 V CB -0.290 31.558 31.823 0.042 0.000 1.118 124 V HN 0.815 nan 8.190 nan 0.000 0.504 125 Y N 0.372 120.736 120.300 0.107 0.000 2.922 125 Y HA -0.022 4.528 4.550 0.000 0.000 0.464 125 Y C 0.132 176.067 175.900 0.060 0.000 1.226 125 Y CA 0.876 59.032 58.100 0.093 0.000 2.409 125 Y CB -1.607 36.928 38.460 0.126 0.000 1.270 125 Y HN 0.868 nan 8.280 nan 0.000 0.632 126 A N 0.421 123.402 122.820 0.268 0.000 2.893 126 A HA 0.595 4.915 4.320 0.000 0.000 0.298 126 A C 0.055 177.701 177.584 0.104 0.000 1.227 126 A CA 0.506 52.626 52.037 0.138 0.000 0.845 126 A CB 0.384 19.434 19.000 0.085 0.000 1.430 126 A HN 2.447 nan 8.150 nan 0.000 0.493 127 G N 2.221 111.077 108.800 0.093 0.000 2.858 127 G HA2 0.021 3.981 3.960 0.000 0.000 0.272 127 G HA3 0.021 3.981 3.960 0.000 0.000 0.272 127 G C -0.009 174.917 174.900 0.045 0.000 1.003 127 G CA -0.226 44.910 45.100 0.060 0.000 1.241 127 G HN 1.487 nan 8.290 nan 0.000 0.569 128 N N -0.498 118.228 118.700 0.043 0.000 2.725 128 N HA -0.179 4.561 4.740 0.000 0.000 0.251 128 N C -0.011 175.503 175.510 0.007 0.000 1.031 128 N CA 2.214 55.283 53.050 0.031 0.000 0.720 128 N CB -0.539 37.964 38.487 0.025 0.000 0.930 128 N HN 1.241 nan 8.380 nan 0.000 0.543 129 E N 0.149 120.331 120.200 -0.031 0.000 2.307 129 E HA 0.416 4.766 4.350 0.000 0.000 0.280 129 E C -0.495 175.815 176.600 -0.484 0.000 0.900 129 E CA -0.821 55.486 56.400 -0.154 0.000 0.790 129 E CB 1.051 30.683 29.700 -0.114 0.000 1.261 129 E HN 0.358 nan 8.360 nan 0.000 0.405 130 H N 1.750 120.450 119.070 -0.618 0.000 2.947 130 H HA 0.448 5.004 4.556 0.000 0.000 0.354 130 H C -1.056 173.985 175.328 -0.477 0.000 1.085 130 H CA -0.967 54.511 56.048 -0.949 0.000 1.253 130 H CB 1.244 30.783 29.762 -0.371 0.000 1.757 130 H HN 0.335 nan 8.280 nan 0.000 0.523 131 N N 1.743 120.149 118.700 -0.491 0.000 2.314 131 N HA -0.012 4.728 4.740 0.000 0.000 0.200 131 N C -0.083 175.190 175.510 -0.395 0.000 1.135 131 N CA 0.019 52.834 53.050 -0.392 0.000 0.835 131 N CB 0.065 38.416 38.487 -0.227 0.000 0.989 131 N HN 0.600 nan 8.380 nan 0.000 0.478 132 H N -0.263 118.861 119.070 0.089 0.000 2.524 132 H HA 0.350 4.906 4.556 0.000 0.000 0.297 132 H C 0.909 176.285 175.328 0.081 0.000 1.115 132 H CA -0.270 55.845 56.048 0.112 0.000 1.027 132 H CB 0.321 30.229 29.762 0.242 0.000 1.591 132 H HN 0.155 nan 8.280 nan 0.000 0.543 133 A N 0.669 123.460 122.820 -0.047 0.000 2.169 133 A HA 0.167 4.487 4.320 0.000 0.000 0.212 133 A C 2.303 179.851 177.584 -0.060 0.000 1.153 133 A CA 0.855 52.890 52.037 -0.003 0.000 0.756 133 A CB -0.010 18.849 19.000 -0.234 0.000 0.813 133 A HN 0.411 nan 8.150 nan 0.000 0.471 134 A N -1.161 121.586 122.820 -0.122 0.000 2.235 134 A HA 0.100 4.420 4.320 0.000 0.000 0.208 134 A C 1.559 179.006 177.584 -0.228 0.000 1.172 134 A CA 0.843 52.792 52.037 -0.147 0.000 0.786 134 A CB -0.115 18.802 19.000 -0.139 0.000 0.804 134 A HN 0.387 nan 8.150 nan 0.000 0.479 135 Q N 0.025 119.623 119.800 -0.336 0.000 2.204 135 Q HA 0.133 4.473 4.340 0.000 0.000 0.209 135 Q C -0.355 175.404 176.000 -0.401 0.000 0.861 135 Q CA 0.006 55.419 55.803 -0.650 0.000 0.971 135 Q CB 0.157 28.002 28.738 -1.488 0.000 1.095 135 Q HN 0.512 nan 8.270 nan 0.000 0.486 136 Q N 0.404 120.102 119.800 -0.171 0.000 2.431 136 Q HA -0.179 4.161 4.340 0.000 0.000 0.344 136 Q C -2.128 173.863 176.000 -0.015 0.000 1.384 136 Q CA 0.593 56.356 55.803 -0.066 0.000 0.984 136 Q CB -1.666 27.036 28.738 -0.060 0.000 1.204 136 Q HN 0.375 nan 8.270 nan 0.000 0.392 137 P HA 0.078 nan 4.420 nan 0.000 0.271 137 P C -0.319 176.992 177.300 0.017 0.000 1.216 137 P CA 0.099 63.233 63.100 0.058 0.000 0.776 137 P CB 0.848 32.574 31.700 0.044 0.000 0.881 138 Q N 2.052 121.842 119.800 -0.016 0.000 2.348 138 Q HA 0.337 4.677 4.340 0.000 0.000 0.265 138 Q C -0.105 175.982 176.000 0.145 0.000 0.998 138 Q CA -0.948 54.877 55.803 0.037 0.000 0.831 138 Q CB 1.435 30.177 28.738 0.007 0.000 1.251 138 Q HN 0.370 nan 8.270 nan 0.000 0.456 139 V N 2.274 122.252 119.914 0.106 0.000 2.953 139 V HA 0.047 4.167 4.120 0.000 0.000 0.304 139 V C -0.114 176.063 176.094 0.139 0.000 1.138 139 V CA -0.036 62.327 62.300 0.105 0.000 1.266 139 V CB 0.242 32.101 31.823 0.060 0.000 0.923 139 V HN 0.700 nan 8.190 nan 0.000 0.505 140 L N 4.076 125.355 121.223 0.093 0.000 2.580 140 L HA 0.445 4.785 4.340 0.000 0.000 0.266 140 L C -0.995 175.862 176.870 -0.022 0.000 0.955 140 L CA -0.402 54.451 54.840 0.022 0.000 0.886 140 L CB 1.865 43.893 42.059 -0.051 0.000 1.263 140 L HN 1.078 nan 8.230 nan 0.000 0.406 141 D N 5.910 126.291 120.400 -0.031 0.000 2.348 141 D HA 0.394 5.034 4.640 0.000 0.000 0.253 141 D C 0.725 176.991 176.300 -0.057 0.000 1.161 141 D CA -0.095 53.886 54.000 -0.032 0.000 0.876 141 D CB 1.704 42.490 40.800 -0.023 0.000 1.160 141 D HN 0.477 nan 8.370 nan 0.000 0.459 142 I N 0.000 120.542 120.570 -0.047 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 142 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494