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 2w6l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPLPIPSLLI AGIGSRRGCS AEHLRALLER TLGEHGRSLA ELDALASIDG DATA SEQUENCE KRDEPGLRQL ATLLERPVHF LAPAVLHDYE PRLLSPSAVA LRETGCSSVA DATA SEQUENCE EAAALALAER LGGGRADLLG AKRSDDRASI ALARLLT 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 P HA 0.285 nan 4.420 nan 0.000 0.276 2 P C -1.157 176.142 177.300 -0.001 0.000 1.264 2 P CA -0.213 62.886 63.100 -0.001 0.000 0.769 2 P CB 0.697 32.397 31.700 -0.001 0.000 0.840 3 L N 6.037 127.259 121.223 -0.002 0.000 2.283 3 L HA 0.181 4.531 4.340 0.017 0.000 0.287 3 L C -1.076 175.792 176.870 -0.003 0.000 1.073 3 L CA -1.577 53.262 54.840 -0.002 0.000 0.822 3 L CB 1.319 43.377 42.059 -0.002 0.000 1.186 3 L HN 0.362 nan 8.230 nan 0.000 0.436 4 P HA -0.045 nan 4.420 nan 0.000 0.213 4 P C -0.273 177.024 177.300 -0.005 0.000 1.170 4 P CA 1.026 64.124 63.100 -0.003 0.000 0.893 4 P CB 0.131 31.828 31.700 -0.003 0.000 0.784 5 I N -3.789 116.778 120.570 -0.005 0.000 2.439 5 I HA 0.449 4.630 4.170 0.017 0.000 0.283 5 I C -2.730 173.383 176.117 -0.007 0.000 1.023 5 I CA -2.830 58.466 61.300 -0.007 0.000 1.100 5 I CB 1.980 39.975 38.000 -0.008 0.000 1.238 5 I HN -0.270 nan 8.210 nan 0.000 0.445 6 P HA 0.123 nan 4.420 nan 0.000 0.256 6 P C 0.089 177.382 177.300 -0.013 0.000 1.688 6 P CA -0.065 63.030 63.100 -0.009 0.000 1.162 6 P CB -0.050 31.644 31.700 -0.010 0.000 1.870 7 S N 3.574 119.267 115.700 -0.012 0.000 2.544 7 S HA 0.130 4.610 4.470 0.017 0.000 0.290 7 S C 0.099 174.688 174.600 -0.019 0.000 1.276 7 S CA -0.479 57.712 58.200 -0.015 0.000 1.075 7 S CB 0.354 63.546 63.200 -0.013 0.000 0.849 7 S HN 0.314 nan 8.310 nan 0.000 0.494 8 L N 3.369 124.577 121.223 -0.025 0.000 2.362 8 L HA 0.688 5.039 4.340 0.017 0.000 0.271 8 L C -1.143 175.704 176.870 -0.038 0.000 1.002 8 L CA -0.992 53.829 54.840 -0.031 0.000 0.818 8 L CB 1.876 43.913 42.059 -0.037 0.000 1.298 8 L HN 0.844 nan 8.230 nan 0.000 0.420 9 L N 5.386 126.586 121.223 -0.038 0.000 2.406 9 L HA 0.603 4.953 4.340 0.017 0.000 0.272 9 L C -1.232 175.609 176.870 -0.048 0.000 0.980 9 L CA -0.192 54.622 54.840 -0.045 0.000 0.831 9 L CB 1.670 43.708 42.059 -0.035 0.000 1.253 9 L HN 0.308 nan 8.230 nan 0.000 0.406 10 I N 4.088 124.621 120.570 -0.062 0.000 2.608 10 I HA 0.686 4.866 4.170 0.017 0.000 0.295 10 I C -0.118 175.959 176.117 -0.068 0.000 1.049 10 I CA -0.750 60.509 61.300 -0.067 0.000 1.063 10 I CB 1.813 39.758 38.000 -0.091 0.000 1.248 10 I HN 0.748 nan 8.210 nan 0.000 0.424 11 A N 4.242 127.027 122.820 -0.059 0.000 2.287 11 A HA 0.763 5.093 4.320 0.017 0.000 0.317 11 A C 0.228 177.773 177.584 -0.064 0.000 1.220 11 A CA -0.488 51.517 52.037 -0.054 0.000 0.835 11 A CB 0.913 19.890 19.000 -0.038 0.000 1.180 11 A HN 0.855 nan 8.150 nan 0.000 0.500 12 G N 1.369 110.130 108.800 -0.067 0.000 2.372 12 G HA2 0.559 4.529 3.960 0.017 0.000 0.283 12 G HA3 0.559 4.529 3.960 0.017 0.000 0.283 12 G C -0.531 174.344 174.900 -0.043 0.000 1.177 12 G CA -0.352 44.708 45.100 -0.067 0.000 0.842 12 G HN 0.685 nan 8.290 nan 0.000 0.503 13 I N 1.366 121.913 120.570 -0.038 0.000 2.498 13 I HA 0.515 4.695 4.170 0.017 0.000 0.290 13 I C 0.439 176.562 176.117 0.010 0.000 1.032 13 I CA -0.818 60.476 61.300 -0.010 0.000 1.073 13 I CB 2.567 40.562 38.000 -0.008 0.000 1.251 13 I HN 0.578 nan 8.210 nan 0.000 0.426 14 G N 3.191 112.006 108.800 0.025 0.000 2.461 14 G HA2 0.711 4.681 3.960 0.017 0.000 0.323 14 G HA3 0.711 4.681 3.960 0.017 0.000 0.323 14 G C -0.927 174.000 174.900 0.046 0.000 1.229 14 G CA -0.427 44.697 45.100 0.039 0.000 0.941 14 G HN 0.643 nan 8.290 nan 0.000 0.477 15 S N 1.485 117.215 115.700 0.050 0.000 2.556 15 S HA 0.646 5.126 4.470 0.017 0.000 0.271 15 S C -0.406 174.210 174.600 0.028 0.000 1.135 15 S CA -1.082 57.144 58.200 0.043 0.000 0.858 15 S CB 2.039 65.272 63.200 0.054 0.000 1.114 15 S HN 0.684 nan 8.310 nan 0.000 0.468 16 R N 0.738 121.242 120.500 0.006 0.000 2.615 16 R HA 0.362 4.713 4.340 0.017 0.000 0.270 16 R C 0.137 176.432 176.300 -0.008 0.000 1.081 16 R CA -0.648 55.450 56.100 -0.005 0.000 1.154 16 R CB 0.461 30.748 30.300 -0.022 0.000 1.063 16 R HN 0.603 nan 8.270 nan 0.000 0.519 17 R N 0.323 120.819 120.500 -0.006 0.000 2.566 17 R HA -0.084 4.267 4.340 0.017 0.000 0.273 17 R C 1.062 177.351 176.300 -0.019 0.000 0.981 17 R CA 1.338 57.433 56.100 -0.007 0.000 1.091 17 R CB -0.007 30.288 30.300 -0.008 0.000 0.924 17 R HN 1.027 nan 8.270 nan 0.000 0.411 18 G N 1.654 110.446 108.800 -0.013 0.000 2.225 18 G HA2 -0.337 3.633 3.960 0.017 0.000 0.254 18 G HA3 -0.337 3.633 3.960 0.017 0.000 0.254 18 G C 0.394 175.277 174.900 -0.028 0.000 0.988 18 G CA -0.037 45.052 45.100 -0.019 0.000 0.625 18 G HN 0.758 nan 8.290 nan 0.000 0.527 19 C N 3.631 122.909 119.300 -0.038 0.000 2.519 19 C HA 0.503 4.974 4.460 0.017 0.000 0.402 19 C C 1.778 176.772 174.990 0.007 0.000 1.475 19 C CA 0.284 59.268 59.018 -0.057 0.000 1.504 19 C CB -1.523 26.189 27.740 -0.046 0.000 2.454 19 C HN 1.332 nan 8.230 nan 0.000 0.615 20 S N 5.168 120.879 115.700 0.018 0.000 2.584 20 S HA 0.375 4.855 4.470 0.017 0.000 0.270 20 S C 1.129 175.779 174.600 0.083 0.000 1.346 20 S CA -0.036 58.196 58.200 0.054 0.000 1.018 20 S CB 1.177 64.413 63.200 0.060 0.000 0.899 20 S HN 1.258 nan 8.310 nan 0.000 0.542 21 A N 1.547 124.403 122.820 0.060 0.000 1.940 21 A HA -0.081 4.250 4.320 0.017 0.000 0.219 21 A C 1.991 179.609 177.584 0.057 0.000 1.176 21 A CA 1.818 53.887 52.037 0.054 0.000 0.631 21 A CB -1.102 17.920 19.000 0.038 0.000 0.814 21 A HN 0.909 nan 8.150 nan 0.000 0.446 22 E N -1.151 119.085 120.200 0.061 0.000 2.150 22 E HA -0.141 4.219 4.350 0.017 0.000 0.193 22 E C 1.939 178.574 176.600 0.058 0.000 0.985 22 E CA 1.106 57.536 56.400 0.049 0.000 0.814 22 E CB -0.397 29.328 29.700 0.043 0.000 0.752 22 E HN 0.795 nan 8.360 nan 0.000 0.466 23 H N 0.621 119.696 119.070 0.008 0.000 2.299 23 H HA -0.002 4.564 4.556 0.017 0.000 0.302 23 H C 1.988 177.320 175.328 0.008 0.000 1.078 23 H CA 1.278 57.331 56.048 0.008 0.000 1.323 23 H CB -0.140 29.628 29.762 0.009 0.000 1.381 23 H HN 0.144 nan 8.280 nan 0.000 0.498 24 L N 0.416 121.723 121.223 0.139 0.000 2.042 24 L HA -0.197 4.153 4.340 0.017 0.000 0.210 24 L C 3.047 179.917 176.870 0.001 0.000 1.076 24 L CA 1.552 56.438 54.840 0.077 0.000 0.749 24 L CB -0.462 41.645 42.059 0.080 0.000 0.893 24 L HN 0.237 nan 8.230 nan 0.000 0.432 25 R N 0.271 120.773 120.500 0.002 0.000 2.081 25 R HA -0.175 4.175 4.340 0.017 0.000 0.235 25 R C 2.328 178.605 176.300 -0.038 0.000 1.131 25 R CA 1.414 57.507 56.100 -0.012 0.000 0.960 25 R CB -0.209 30.090 30.300 -0.002 0.000 0.856 25 R HN 0.339 nan 8.270 nan 0.000 0.436 26 A N 1.180 123.958 122.820 -0.069 0.000 1.877 26 A HA -0.168 4.162 4.320 0.017 0.000 0.216 26 A C 2.028 179.547 177.584 -0.108 0.000 1.186 26 A CA 1.240 53.221 52.037 -0.094 0.000 0.620 26 A CB -0.642 18.279 19.000 -0.132 0.000 0.822 26 A HN 0.378 nan 8.150 nan 0.000 0.443 27 L N -0.666 120.466 121.223 -0.152 0.000 2.017 27 L HA -0.128 4.222 4.340 0.017 0.000 0.208 27 L C 2.281 179.123 176.870 -0.047 0.000 1.073 27 L CA 2.120 56.895 54.840 -0.108 0.000 0.745 27 L CB -0.785 41.207 42.059 -0.111 0.000 0.894 27 L HN 0.379 nan 8.230 nan 0.000 0.432 28 L N -0.093 121.110 121.223 -0.033 0.000 1.990 28 L HA -0.265 4.085 4.340 0.017 0.000 0.213 28 L C 2.428 179.292 176.870 -0.011 0.000 1.072 28 L CA 2.016 56.847 54.840 -0.014 0.000 0.755 28 L CB -0.928 41.124 42.059 -0.011 0.000 0.889 28 L HN 0.428 nan 8.230 nan 0.000 0.432 29 E N -0.951 119.237 120.200 -0.019 0.000 2.097 29 E HA -0.256 4.104 4.350 0.017 0.000 0.196 29 E C 2.214 178.806 176.600 -0.015 0.000 1.000 29 E CA 1.293 57.684 56.400 -0.016 0.000 0.804 29 E CB -0.087 29.600 29.700 -0.022 0.000 0.740 29 E HN 0.425 nan 8.360 nan 0.000 0.454 30 R N -0.044 120.441 120.500 -0.024 0.000 2.075 30 R HA -0.042 4.308 4.340 0.017 0.000 0.232 30 R C 2.406 178.698 176.300 -0.014 0.000 1.126 30 R CA 1.214 57.299 56.100 -0.025 0.000 0.963 30 R CB -1.124 29.154 30.300 -0.036 0.000 0.858 30 R HN 0.199 nan 8.270 nan 0.000 0.435 31 T N 2.323 116.880 114.554 0.004 0.000 2.684 31 T HA -0.082 4.278 4.350 0.017 0.000 0.267 31 T C 2.106 176.862 174.700 0.094 0.000 1.036 31 T CA 1.115 63.243 62.100 0.047 0.000 1.148 31 T CB -0.241 68.657 68.868 0.049 0.000 0.863 31 T HN 0.105 nan 8.240 nan 0.000 0.436 32 L N 0.662 121.921 121.223 0.060 0.000 2.046 32 L HA -0.005 4.345 4.340 0.017 0.000 0.208 32 L C 3.019 179.921 176.870 0.053 0.000 1.077 32 L CA 1.354 56.235 54.840 0.069 0.000 0.747 32 L CB -0.953 41.124 42.059 0.030 0.000 0.896 32 L HN 0.366 nan 8.230 nan 0.000 0.432 33 G N -0.450 108.357 108.800 0.013 0.000 2.440 33 G HA2 -0.261 3.709 3.960 0.017 0.000 0.218 33 G HA3 -0.261 3.709 3.960 0.017 0.000 0.218 33 G C 1.368 176.240 174.900 -0.047 0.000 1.154 33 G CA 0.719 45.811 45.100 -0.013 0.000 0.767 33 G HN 0.407 nan 8.290 nan 0.000 0.552 34 E N -0.209 119.938 120.200 -0.090 0.000 2.147 34 E HA -0.189 4.171 4.350 0.017 0.000 0.199 34 E C 1.696 178.081 176.600 -0.358 0.000 1.005 34 E CA 1.300 57.560 56.400 -0.233 0.000 0.810 34 E CB -0.179 29.345 29.700 -0.294 0.000 0.736 34 E HN 0.689 nan 8.360 nan 0.000 0.460 35 H N -1.576 117.487 119.070 -0.012 0.000 2.520 35 H HA 0.263 4.818 4.556 -0.001 0.000 0.284 35 H C 0.777 176.099 175.328 -0.011 0.000 1.037 35 H CA 0.241 56.282 56.048 -0.011 0.000 1.168 35 H CB 0.935 30.690 29.762 -0.012 0.000 1.497 35 H HN 0.257 nan 8.280 nan 0.000 0.547 36 G N 1.210 110.036 108.800 0.043 0.000 2.249 36 G HA2 -0.347 3.623 3.960 0.017 0.000 0.273 36 G HA3 -0.347 3.623 3.960 0.017 0.000 0.273 36 G C 0.128 175.051 174.900 0.038 0.000 1.036 36 G CA 0.088 45.205 45.100 0.029 0.000 0.824 36 G HN 0.252 nan 8.290 nan 0.000 0.504 37 R N -0.357 120.173 120.500 0.051 0.000 2.787 37 R HA 0.792 5.142 4.340 0.017 0.000 0.271 37 R C 0.376 176.688 176.300 0.021 0.000 0.993 37 R CA 0.127 56.248 56.100 0.035 0.000 0.993 37 R CB 1.595 31.918 30.300 0.039 0.000 1.155 37 R HN 0.352 nan 8.270 nan 0.000 0.486 38 S N 1.014 116.721 115.700 0.011 0.000 2.621 38 S HA 0.320 4.801 4.470 0.017 0.000 0.302 38 S C 1.086 175.687 174.600 0.003 0.000 1.093 38 S CA -0.726 57.477 58.200 0.005 0.000 1.017 38 S CB 0.836 64.037 63.200 0.003 0.000 1.077 38 S HN 0.597 nan 8.310 nan 0.000 0.517 39 L N 2.445 123.668 121.223 -0.000 0.000 2.127 39 L HA -0.089 4.261 4.340 0.017 0.000 0.211 39 L C 2.806 179.675 176.870 -0.003 0.000 1.089 39 L CA 1.641 56.479 54.840 -0.002 0.000 0.757 39 L CB -0.712 41.345 42.059 -0.003 0.000 0.899 39 L HN 0.907 nan 8.230 nan 0.000 0.434 40 A N -0.534 122.285 122.820 -0.002 0.000 2.125 40 A HA -0.179 4.151 4.320 0.017 0.000 0.219 40 A C 2.013 179.595 177.584 -0.002 0.000 1.156 40 A CA 1.366 53.401 52.037 -0.002 0.000 0.671 40 A CB -0.296 18.704 19.000 -0.001 0.000 0.794 40 A HN 0.505 nan 8.150 nan 0.000 0.459 41 E N -0.660 119.538 120.200 -0.003 0.000 2.474 41 E HA 0.193 4.553 4.350 0.017 0.000 0.194 41 E C -0.285 176.310 176.600 -0.008 0.000 1.041 41 E CA -0.413 55.985 56.400 -0.004 0.000 0.874 41 E CB 0.063 29.761 29.700 -0.003 0.000 0.914 41 E HN 0.538 nan 8.360 nan 0.000 0.498 42 L N 1.972 123.190 121.223 -0.008 0.000 2.453 42 L HA -0.010 4.340 4.340 0.017 0.000 0.272 42 L C 1.008 177.872 176.870 -0.010 0.000 1.182 42 L CA 0.091 54.923 54.840 -0.012 0.000 0.858 42 L CB 0.537 42.589 42.059 -0.013 0.000 1.120 42 L HN 0.050 nan 8.230 nan 0.000 0.474 43 D N 1.841 122.233 120.400 -0.013 0.000 2.301 43 D HA 0.237 4.887 4.640 0.017 0.000 0.206 43 D C 0.327 176.631 176.300 0.008 0.000 0.979 43 D CA 0.627 54.623 54.000 -0.006 0.000 0.874 43 D CB 0.959 41.751 40.800 -0.014 0.000 0.968 43 D HN 0.591 nan 8.370 nan 0.000 0.510 44 A N 0.067 122.888 122.820 0.002 0.000 2.583 44 A HA 0.520 4.851 4.320 0.017 0.000 0.292 44 A C -1.767 175.815 177.584 -0.004 0.000 1.045 44 A CA -0.680 51.374 52.037 0.028 0.000 0.672 44 A CB 0.450 19.501 19.000 0.084 0.000 1.283 44 A HN 0.016 nan 8.150 nan 0.000 0.419 45 L N 0.492 121.709 121.223 -0.010 0.000 2.334 45 L HA 0.862 5.212 4.340 0.017 0.000 0.272 45 L C 0.453 177.268 176.870 -0.092 0.000 1.020 45 L CA -0.656 54.146 54.840 -0.062 0.000 0.812 45 L CB 1.908 43.913 42.059 -0.089 0.000 1.264 45 L HN 1.040 nan 8.230 nan 0.000 0.439 46 A N 1.359 124.102 122.820 -0.128 0.000 2.435 46 A HA 0.858 5.188 4.320 0.017 0.000 0.304 46 A C -0.700 176.771 177.584 -0.189 0.000 1.064 46 A CA -0.363 51.580 52.037 -0.158 0.000 0.727 46 A CB 2.168 21.096 19.000 -0.120 0.000 1.284 46 A HN 0.604 nan 8.150 nan 0.000 0.415 47 S N 0.204 115.769 115.700 -0.226 0.000 2.843 47 S HA 0.656 5.136 4.470 0.017 0.000 0.301 47 S C -1.297 173.335 174.600 0.052 0.000 1.206 47 S CA -0.418 57.735 58.200 -0.079 0.000 0.875 47 S CB 0.664 63.839 63.200 -0.043 0.000 1.248 47 S HN 1.075 nan 8.310 nan 0.000 0.555 48 I N 1.945 122.606 120.570 0.151 0.000 2.440 48 I HA 0.369 4.550 4.170 0.017 0.000 0.294 48 I C -0.622 175.666 176.117 0.284 0.000 0.995 48 I CA -0.344 61.061 61.300 0.175 0.000 1.306 48 I CB 0.928 38.996 38.000 0.114 0.000 1.407 48 I HN 0.566 nan 8.210 nan 0.000 0.501 49 D N 4.589 125.120 120.400 0.218 0.000 2.255 49 D HA 0.628 5.278 4.640 0.017 0.000 0.249 49 D C -0.136 176.198 176.300 0.056 0.000 1.078 49 D CA 0.250 54.337 54.000 0.145 0.000 0.896 49 D CB 1.677 42.550 40.800 0.122 0.000 1.194 49 D HN 0.769 nan 8.370 nan 0.000 0.429 50 G N 1.821 110.609 108.800 -0.020 0.000 2.619 50 G HA2 0.198 4.168 3.960 0.017 0.000 0.305 50 G HA3 0.198 4.168 3.960 0.017 0.000 0.305 50 G C 0.281 175.142 174.900 -0.065 0.000 1.330 50 G CA -0.431 44.656 45.100 -0.023 0.000 0.789 50 G HN 0.279 nan 8.290 nan 0.000 0.487 51 K N 0.013 120.384 120.400 -0.048 0.000 2.020 51 K HA 0.095 4.425 4.320 0.017 0.000 0.206 51 K C 1.432 177.991 176.600 -0.069 0.000 1.038 51 K CA -0.102 56.151 56.287 -0.057 0.000 0.947 51 K CB -0.564 31.914 32.500 -0.036 0.000 0.744 51 K HN 0.559 nan 8.250 nan 0.000 0.442 52 R N 3.055 123.526 120.500 -0.048 0.000 2.478 52 R HA -0.144 4.206 4.340 0.017 0.000 0.277 52 R C -0.951 175.303 176.300 -0.078 0.000 0.913 52 R CA 0.732 56.804 56.100 -0.046 0.000 1.125 52 R CB -0.085 30.200 30.300 -0.024 0.000 0.863 52 R HN 0.282 nan 8.270 nan 0.000 0.426 53 D N 2.063 122.420 120.400 -0.073 0.000 2.312 53 D HA 0.185 4.835 4.640 0.017 0.000 0.248 53 D C -0.722 175.550 176.300 -0.047 0.000 1.086 53 D CA -0.595 53.348 54.000 -0.095 0.000 0.948 53 D CB 1.113 41.867 40.800 -0.078 0.000 1.162 53 D HN 0.374 nan 8.370 nan 0.000 0.446 54 E N 0.533 120.718 120.200 -0.026 0.000 2.331 54 E HA 0.277 4.638 4.350 0.017 0.000 0.243 54 E C -2.079 174.553 176.600 0.053 0.000 0.925 54 E CA -2.543 53.880 56.400 0.039 0.000 0.760 54 E CB 1.435 31.192 29.700 0.096 0.000 1.254 54 E HN 0.143 nan 8.360 nan 0.000 0.419 55 P HA -0.078 nan 4.420 nan 0.000 0.218 55 P C 1.216 178.544 177.300 0.048 0.000 1.149 55 P CA 1.106 64.225 63.100 0.031 0.000 0.817 55 P CB 0.297 32.007 31.700 0.016 0.000 0.785 56 G N 0.270 109.099 108.800 0.050 0.000 2.440 56 G HA2 -0.212 3.758 3.960 0.017 0.000 0.218 56 G HA3 -0.212 3.758 3.960 0.017 0.000 0.218 56 G C 1.634 176.574 174.900 0.067 0.000 1.154 56 G CA 0.484 45.616 45.100 0.053 0.000 0.767 56 G HN 0.237 nan 8.290 nan 0.000 0.552 57 L N -0.440 120.840 121.223 0.096 0.000 2.072 57 L HA 0.031 4.381 4.340 0.017 0.000 0.205 57 L C 3.214 180.146 176.870 0.104 0.000 1.079 57 L CA 0.680 55.582 54.840 0.104 0.000 0.752 57 L CB -0.284 41.875 42.059 0.167 0.000 0.906 57 L HN 0.147 nan 8.230 nan 0.000 0.436 58 R N -0.241 120.345 120.500 0.143 0.000 2.091 58 R HA -0.224 4.126 4.340 0.017 0.000 0.238 58 R C 2.245 178.578 176.300 0.056 0.000 1.136 58 R CA 1.574 57.738 56.100 0.107 0.000 0.959 58 R CB -0.366 29.992 30.300 0.097 0.000 0.856 58 R HN 0.513 nan 8.270 nan 0.000 0.437 59 Q N 0.240 120.069 119.800 0.048 0.000 2.119 59 Q HA -0.148 4.202 4.340 0.017 0.000 0.201 59 Q C 2.129 178.144 176.000 0.026 0.000 0.972 59 Q CA 0.984 56.806 55.803 0.032 0.000 0.847 59 Q CB -0.125 28.631 28.738 0.030 0.000 0.903 59 Q HN 0.166 nan 8.270 nan 0.000 0.433 60 L N 0.757 121.998 121.223 0.030 0.000 2.017 60 L HA -0.113 4.238 4.340 0.017 0.000 0.208 60 L C 2.180 179.055 176.870 0.009 0.000 1.073 60 L CA 2.054 56.906 54.840 0.019 0.000 0.745 60 L CB -0.884 41.187 42.059 0.020 0.000 0.894 60 L HN 0.130 nan 8.230 nan 0.000 0.432 61 A N -1.721 121.103 122.820 0.007 0.000 1.940 61 A HA -0.234 4.096 4.320 0.017 0.000 0.219 61 A C 2.275 179.859 177.584 -0.001 0.000 1.176 61 A CA 2.412 54.446 52.037 -0.006 0.000 0.631 61 A CB -1.190 17.802 19.000 -0.012 0.000 0.814 61 A HN 0.523 nan 8.150 nan 0.000 0.446 62 T N 0.258 114.817 114.554 0.008 0.000 2.777 62 T HA -0.035 4.325 4.350 0.017 0.000 0.266 62 T C 1.801 176.504 174.700 0.005 0.000 1.040 62 T CA 1.306 63.410 62.100 0.006 0.000 1.141 62 T CB -0.369 68.505 68.868 0.010 0.000 0.868 62 T HN 0.373 nan 8.240 nan 0.000 0.444 63 L N 0.474 121.701 121.223 0.007 0.000 2.043 63 L HA -0.087 4.263 4.340 0.017 0.000 0.212 63 L C 2.298 179.169 176.870 0.002 0.000 1.075 63 L CA 1.323 56.166 54.840 0.005 0.000 0.752 63 L CB -0.495 41.569 42.059 0.007 0.000 0.891 63 L HN 0.257 nan 8.230 nan 0.000 0.432 64 L N -0.888 120.335 121.223 0.000 0.000 2.492 64 L HA -0.036 4.314 4.340 0.017 0.000 0.223 64 L C 0.606 177.475 176.870 -0.002 0.000 1.132 64 L CA 0.170 55.009 54.840 -0.002 0.000 0.850 64 L CB -0.259 41.797 42.059 -0.005 0.000 0.966 64 L HN 0.287 nan 8.230 nan 0.000 0.454 65 E N 0.456 120.654 120.200 -0.002 0.000 2.440 65 E HA -0.241 4.119 4.350 0.017 0.000 0.246 65 E C 0.146 176.744 176.600 -0.004 0.000 1.165 65 E CA 0.362 56.760 56.400 -0.002 0.000 0.726 65 E CB -1.085 28.615 29.700 -0.001 0.000 1.271 65 E HN 0.493 nan 8.360 nan 0.000 0.397 66 R N -0.015 120.480 120.500 -0.007 0.000 2.808 66 R HA 0.424 4.774 4.340 0.017 0.000 0.272 66 R C -2.523 173.764 176.300 -0.022 0.000 0.995 66 R CA -1.931 54.165 56.100 -0.007 0.000 0.917 66 R CB 1.745 32.044 30.300 -0.002 0.000 1.217 66 R HN -0.122 nan 8.270 nan 0.000 0.471 67 P HA 0.107 nan 4.420 nan 0.000 0.276 67 P C -1.142 176.092 177.300 -0.110 0.000 1.244 67 P CA -0.356 62.684 63.100 -0.099 0.000 0.801 67 P CB 1.117 32.720 31.700 -0.162 0.000 1.006 68 V N 3.047 122.837 119.914 -0.207 0.000 2.448 68 V HA 0.349 4.479 4.120 0.017 0.000 0.295 68 V C -0.680 175.156 176.094 -0.430 0.000 1.025 68 V CA -0.592 61.538 62.300 -0.282 0.000 0.859 68 V CB 0.634 32.268 31.823 -0.314 0.000 0.988 68 V HN 0.525 nan 8.190 nan 0.000 0.431 69 H N 6.286 125.157 119.070 -0.332 0.000 2.459 69 H HA 0.427 4.993 4.556 0.017 0.000 0.332 69 H C -1.310 173.802 175.328 -0.360 0.000 1.094 69 H CA -0.152 55.773 56.048 -0.204 0.000 1.224 69 H CB 1.660 31.355 29.762 -0.111 0.000 1.449 69 H HN 0.586 nan 8.280 nan 0.000 0.484 70 F N 3.269 123.276 119.950 0.095 0.000 2.411 70 F HA 0.311 4.849 4.527 0.018 0.000 0.352 70 F C 0.149 175.985 175.800 0.060 0.000 1.123 70 F CA -0.621 57.414 58.000 0.058 0.000 1.044 70 F CB 1.156 40.174 39.000 0.030 0.000 1.135 70 F HN 0.143 nan 8.300 nan 0.000 0.461 71 L N 3.140 124.476 121.223 0.189 0.000 2.331 71 L HA 0.692 5.043 4.340 0.017 0.000 0.275 71 L C 0.341 177.283 176.870 0.119 0.000 1.022 71 L CA -1.369 53.546 54.840 0.125 0.000 0.812 71 L CB 1.612 43.708 42.059 0.062 0.000 1.257 71 L HN 0.689 nan 8.230 nan 0.000 0.435 72 A N 3.365 126.245 122.820 0.100 0.000 2.540 72 A HA 0.184 4.514 4.320 0.017 0.000 0.239 72 A C -1.580 176.058 177.584 0.090 0.000 1.061 72 A CA -0.742 51.347 52.037 0.086 0.000 0.758 72 A CB -0.199 18.844 19.000 0.071 0.000 0.991 72 A HN 0.634 nan 8.150 nan 0.000 0.502 73 P HA -0.277 nan 4.420 nan 0.000 0.216 73 P C 1.698 179.063 177.300 0.107 0.000 1.157 73 P CA 2.613 65.766 63.100 0.088 0.000 0.880 73 P CB 0.095 31.834 31.700 0.065 0.000 0.791 74 A N -0.950 121.919 122.820 0.081 0.000 1.978 74 A HA -0.184 4.147 4.320 0.017 0.000 0.220 74 A C 2.356 180.017 177.584 0.128 0.000 1.170 74 A CA 1.883 53.971 52.037 0.085 0.000 0.636 74 A CB -1.682 17.345 19.000 0.044 0.000 0.810 74 A HN 0.080 nan 8.150 nan 0.000 0.448 75 V N 0.075 120.065 119.914 0.127 0.000 2.358 75 V HA -0.206 3.924 4.120 0.017 0.000 0.246 75 V C 2.514 178.758 176.094 0.249 0.000 1.047 75 V CA 1.735 64.132 62.300 0.163 0.000 1.035 75 V CB -0.582 31.321 31.823 0.134 0.000 0.658 75 V HN 0.577 nan 8.190 nan 0.000 0.452 76 L N -0.601 120.742 121.223 0.201 0.000 2.093 76 L HA -0.193 4.157 4.340 0.017 0.000 0.208 76 L C 2.530 179.540 176.870 0.234 0.000 1.085 76 L CA 2.006 56.967 54.840 0.203 0.000 0.755 76 L CB -0.916 41.212 42.059 0.116 0.000 0.904 76 L HN 0.443 nan 8.230 nan 0.000 0.435 77 H N 0.491 119.630 119.070 0.116 0.000 2.457 77 H HA -0.197 4.371 4.556 0.020 0.000 0.297 77 H C 1.635 176.994 175.328 0.051 0.000 1.092 77 H CA 1.605 57.698 56.048 0.075 0.000 1.309 77 H CB 0.080 29.869 29.762 0.044 0.000 1.382 77 H HN 0.228 nan 8.280 nan 0.000 0.535 78 D N -0.722 119.742 120.400 0.107 0.000 2.309 78 D HA -0.150 4.500 4.640 0.017 0.000 0.212 78 D C 0.698 176.811 176.300 -0.312 0.000 0.968 78 D CA 1.003 54.945 54.000 -0.097 0.000 0.882 78 D CB -0.092 40.608 40.800 -0.165 0.000 0.918 78 D HN 0.589 nan 8.370 nan 0.000 0.503 79 Y N 0.173 120.436 120.300 -0.062 0.000 2.467 79 Y HA 0.121 4.680 4.550 0.015 0.000 0.250 79 Y C 1.920 177.762 175.900 -0.098 0.000 1.155 79 Y CA -0.278 57.784 58.100 -0.063 0.000 1.249 79 Y CB 0.508 38.944 38.460 -0.040 0.000 1.146 79 Y HN -0.209 nan 8.280 nan 0.000 0.524 80 E N 0.777 120.926 120.200 -0.084 0.000 2.086 80 E HA -0.227 4.134 4.350 0.017 0.000 0.205 80 E C -0.638 175.917 176.600 -0.075 0.000 1.027 80 E CA 1.743 58.060 56.400 -0.138 0.000 0.830 80 E CB -1.648 27.847 29.700 -0.342 0.000 0.751 80 E HN 0.401 nan 8.360 nan 0.000 0.456 81 P HA -0.078 nan 4.420 nan 0.000 0.225 81 P C 0.836 178.126 177.300 -0.018 0.000 1.148 81 P CA 1.260 64.331 63.100 -0.048 0.000 0.779 81 P CB -0.081 31.585 31.700 -0.057 0.000 0.780 82 R N -1.493 119.011 120.500 0.008 0.000 2.397 82 R HA 0.252 4.602 4.340 0.017 0.000 0.241 82 R C 0.522 176.844 176.300 0.036 0.000 0.914 82 R CA -0.261 55.859 56.100 0.033 0.000 1.071 82 R CB 0.024 30.369 30.300 0.075 0.000 1.116 82 R HN 0.214 nan 8.270 nan 0.000 0.524 83 L N 0.898 122.136 121.223 0.026 0.000 2.436 83 L HA 0.131 4.481 4.340 0.017 0.000 0.265 83 L C 1.254 178.128 176.870 0.008 0.000 1.168 83 L CA -0.056 54.793 54.840 0.016 0.000 0.815 83 L CB 0.642 42.706 42.059 0.009 0.000 1.109 83 L HN 0.110 nan 8.230 nan 0.000 0.462 84 L N 0.423 121.649 121.223 0.006 0.000 2.515 84 L HA 0.122 4.472 4.340 0.017 0.000 0.223 84 L C 0.587 177.462 176.870 0.007 0.000 1.079 84 L CA 0.397 55.241 54.840 0.006 0.000 0.857 84 L CB 0.404 42.466 42.059 0.007 0.000 1.050 84 L HN 0.569 nan 8.230 nan 0.000 0.476 85 S N -0.124 115.580 115.700 0.007 0.000 2.327 85 S HA 0.293 4.773 4.470 0.017 0.000 0.203 85 S C -2.412 172.193 174.600 0.008 0.000 1.326 85 S CA -0.869 57.336 58.200 0.009 0.000 1.248 85 S CB 0.418 63.625 63.200 0.011 0.000 1.199 85 S HN -0.084 nan 8.310 nan 0.000 0.422 86 P HA 0.034 nan 4.420 nan 0.000 0.255 86 P C -0.022 177.284 177.300 0.010 0.000 1.161 86 P CA 0.817 63.921 63.100 0.006 0.000 0.768 86 P CB 0.402 32.104 31.700 0.003 0.000 0.746 87 S N 2.048 117.756 115.700 0.013 0.000 2.759 87 S HA 0.788 5.268 4.470 0.017 0.000 0.310 87 S C 0.652 175.263 174.600 0.018 0.000 1.123 87 S CA 0.003 58.213 58.200 0.016 0.000 0.959 87 S CB 1.326 64.537 63.200 0.018 0.000 1.172 87 S HN 0.308 nan 8.310 nan 0.000 0.539 88 A N 0.686 123.517 122.820 0.018 0.000 2.283 88 A HA 0.338 4.668 4.320 0.017 0.000 0.225 88 A C 1.914 179.511 177.584 0.021 0.000 2.109 88 A CA 0.715 52.763 52.037 0.019 0.000 0.889 88 A CB -1.337 17.672 19.000 0.016 0.000 1.437 88 A HN 0.664 nan 8.150 nan 0.000 0.595 89 V N 0.909 120.835 119.914 0.019 0.000 2.251 89 V HA -0.423 3.707 4.120 0.017 0.000 0.259 89 V C 3.020 179.129 176.094 0.024 0.000 1.078 89 V CA 2.906 65.218 62.300 0.019 0.000 1.072 89 V CB -1.566 30.267 31.823 0.018 0.000 0.681 89 V HN 0.705 nan 8.190 nan 0.000 0.454 90 A N -0.439 122.396 122.820 0.026 0.000 1.849 90 A HA -0.243 4.087 4.320 0.017 0.000 0.217 90 A C 2.277 179.883 177.584 0.037 0.000 1.202 90 A CA 2.343 54.399 52.037 0.031 0.000 0.629 90 A CB -0.819 18.199 19.000 0.030 0.000 0.834 90 A HN 0.462 nan 8.150 nan 0.000 0.447 91 L N -0.068 121.177 121.223 0.037 0.000 2.021 91 L HA -0.242 4.108 4.340 0.017 0.000 0.215 91 L C 2.592 179.489 176.870 0.044 0.000 1.074 91 L CA 2.741 57.608 54.840 0.045 0.000 0.760 91 L CB -0.948 41.135 42.059 0.038 0.000 0.889 91 L HN 0.656 nan 8.230 nan 0.000 0.433 92 R N -0.245 120.274 120.500 0.033 0.000 2.113 92 R HA -0.205 4.145 4.340 0.017 0.000 0.231 92 R C 2.048 178.364 176.300 0.028 0.000 1.129 92 R CA 1.942 58.059 56.100 0.028 0.000 0.915 92 R CB -0.277 30.036 30.300 0.021 0.000 0.837 92 R HN 0.406 nan 8.270 nan 0.000 0.430 93 E N -0.446 119.771 120.200 0.027 0.000 2.077 93 E HA -0.140 4.220 4.350 0.017 0.000 0.193 93 E C 1.829 178.448 176.600 0.032 0.000 0.989 93 E CA 2.107 58.523 56.400 0.026 0.000 0.800 93 E CB -0.069 29.646 29.700 0.025 0.000 0.746 93 E HN 0.670 nan 8.360 nan 0.000 0.452 94 T N -4.749 109.830 114.554 0.042 0.000 3.003 94 T HA 0.381 4.741 4.350 0.017 0.000 0.261 94 T C 1.478 176.220 174.700 0.069 0.000 1.003 94 T CA 0.714 62.846 62.100 0.052 0.000 0.917 94 T CB 0.918 69.820 68.868 0.057 0.000 1.084 94 T HN 0.224 nan 8.240 nan 0.000 0.522 95 G N 0.784 109.628 108.800 0.074 0.000 2.212 95 G HA2 -0.298 3.673 3.960 0.017 0.000 0.266 95 G HA3 -0.298 3.673 3.960 0.017 0.000 0.266 95 G C 0.375 175.381 174.900 0.176 0.000 0.978 95 G CA 0.137 45.305 45.100 0.113 0.000 0.632 95 G HN 1.067 nan 8.290 nan 0.000 0.537 96 C N 1.548 120.920 119.300 0.121 0.000 2.303 96 C HA 0.787 5.258 4.460 0.017 0.000 0.326 96 C C 2.159 177.181 174.990 0.053 0.000 1.285 96 C CA 0.571 59.645 59.018 0.094 0.000 1.675 96 C CB 0.996 28.789 27.740 0.088 0.000 2.289 96 C HN 1.046 nan 8.230 nan 0.000 0.512 97 S N 3.291 119.008 115.700 0.028 0.000 2.489 97 S HA 0.054 4.535 4.470 0.017 0.000 0.228 97 S C 0.573 175.184 174.600 0.018 0.000 0.995 97 S CA 0.867 59.079 58.200 0.020 0.000 0.934 97 S CB -0.093 63.111 63.200 0.008 0.000 0.771 97 S HN 1.123 nan 8.310 nan 0.000 0.522 98 S N -0.300 115.410 115.700 0.017 0.000 2.706 98 S HA 0.462 4.943 4.470 0.017 0.000 0.270 98 S C 0.397 175.005 174.600 0.013 0.000 1.163 98 S CA -0.649 57.559 58.200 0.014 0.000 1.042 98 S CB 1.287 64.491 63.200 0.007 0.000 1.079 98 S HN 0.076 nan 8.310 nan 0.000 0.474 99 V N 4.911 124.837 119.914 0.019 0.000 2.307 99 V HA -0.102 4.028 4.120 0.017 0.000 0.245 99 V C 2.827 178.919 176.094 -0.003 0.000 1.045 99 V CA 2.539 64.850 62.300 0.019 0.000 1.024 99 V CB -1.096 30.748 31.823 0.034 0.000 0.651 99 V HN 0.936 nan 8.190 nan 0.000 0.449 100 A N -0.332 122.486 122.820 -0.003 0.000 1.883 100 A HA -0.267 4.064 4.320 0.017 0.000 0.217 100 A C 2.173 179.733 177.584 -0.040 0.000 1.186 100 A CA 2.092 54.117 52.037 -0.019 0.000 0.624 100 A CB -0.488 18.508 19.000 -0.007 0.000 0.822 100 A HN 0.639 nan 8.150 nan 0.000 0.444 101 E N -0.423 119.757 120.200 -0.033 0.000 2.047 101 E HA -0.056 4.304 4.350 0.017 0.000 0.191 101 E C 2.382 178.933 176.600 -0.081 0.000 0.987 101 E CA 0.864 57.235 56.400 -0.048 0.000 0.799 101 E CB -0.295 29.391 29.700 -0.024 0.000 0.752 101 E HN 0.602 nan 8.360 nan 0.000 0.449 102 A N 1.599 124.382 122.820 -0.061 0.000 1.877 102 A HA -0.119 4.211 4.320 0.017 0.000 0.216 102 A C 2.397 179.855 177.584 -0.210 0.000 1.186 102 A CA 1.770 53.747 52.037 -0.100 0.000 0.620 102 A CB -0.657 18.341 19.000 -0.003 0.000 0.822 102 A HN 0.288 nan 8.150 nan 0.000 0.443 103 A N -0.329 122.413 122.820 -0.129 0.000 1.930 103 A HA 0.223 4.553 4.320 0.017 0.000 0.217 103 A C 2.466 179.941 177.584 -0.182 0.000 1.175 103 A CA 1.896 53.850 52.037 -0.137 0.000 0.627 103 A CB -0.890 18.065 19.000 -0.075 0.000 0.815 103 A HN 1.002 nan 8.150 nan 0.000 0.443 104 A N -0.189 122.534 122.820 -0.161 0.000 1.898 104 A HA -0.011 4.319 4.320 0.017 0.000 0.216 104 A C 2.176 179.634 177.584 -0.211 0.000 1.181 104 A CA 1.426 53.370 52.037 -0.156 0.000 0.620 104 A CB -0.558 18.372 19.000 -0.117 0.000 0.819 104 A HN 0.459 nan 8.150 nan 0.000 0.442 105 L N -0.858 120.194 121.223 -0.285 0.000 2.027 105 L HA -0.186 4.165 4.340 0.017 0.000 0.206 105 L C 3.156 179.690 176.870 -0.560 0.000 1.074 105 L CA 1.123 55.739 54.840 -0.372 0.000 0.745 105 L CB -0.598 41.205 42.059 -0.427 0.000 0.898 105 L HN 0.446 nan 8.230 nan 0.000 0.433 106 A N -0.141 122.180 122.820 -0.831 0.000 1.877 106 A HA -0.240 4.090 4.320 0.017 0.000 0.216 106 A C 2.185 179.605 177.584 -0.274 0.000 1.186 106 A CA 1.772 53.392 52.037 -0.695 0.000 0.620 106 A CB -0.746 17.969 19.000 -0.475 0.000 0.822 106 A HN 0.316 nan 8.150 nan 0.000 0.443 107 L N -0.336 120.744 121.223 -0.239 0.000 2.056 107 L HA -0.016 4.334 4.340 0.017 0.000 0.207 107 L C 2.729 179.495 176.870 -0.174 0.000 1.078 107 L CA 2.050 56.770 54.840 -0.200 0.000 0.749 107 L CB -0.841 41.092 42.059 -0.209 0.000 0.901 107 L HN 0.360 nan 8.230 nan 0.000 0.433 108 A N -0.796 121.928 122.820 -0.159 0.000 1.908 108 A HA -0.252 4.079 4.320 0.017 0.000 0.218 108 A C 2.187 179.722 177.584 -0.082 0.000 1.181 108 A CA 2.058 54.026 52.037 -0.114 0.000 0.627 108 A CB -0.613 18.324 19.000 -0.104 0.000 0.818 108 A HN 0.619 nan 8.150 nan 0.000 0.445 109 E N -0.917 119.242 120.200 -0.068 0.000 2.152 109 E HA -0.116 4.244 4.350 0.017 0.000 0.192 109 E C 2.336 178.933 176.600 -0.005 0.000 0.983 109 E CA 0.691 57.089 56.400 -0.002 0.000 0.818 109 E CB -0.111 29.642 29.700 0.088 0.000 0.758 109 E HN 0.549 nan 8.360 nan 0.000 0.467 110 R N 0.425 120.906 120.500 -0.031 0.000 2.075 110 R HA -0.037 4.313 4.340 0.017 0.000 0.232 110 R C 2.376 178.641 176.300 -0.059 0.000 1.126 110 R CA 0.870 56.948 56.100 -0.037 0.000 0.963 110 R CB -0.105 30.166 30.300 -0.048 0.000 0.858 110 R HN 0.142 nan 8.270 nan 0.000 0.435 111 L N -1.200 119.967 121.223 -0.094 0.000 2.179 111 L HA 0.019 4.369 4.340 0.017 0.000 0.208 111 L C 2.248 179.087 176.870 -0.051 0.000 1.096 111 L CA 1.139 55.926 54.840 -0.088 0.000 0.779 111 L CB -0.206 41.780 42.059 -0.123 0.000 0.922 111 L HN 0.346 nan 8.230 nan 0.000 0.443 112 G N -1.772 107.001 108.800 -0.045 0.000 2.719 112 G HA2 0.224 4.195 3.960 0.017 0.000 0.211 112 G HA3 0.224 4.195 3.960 0.017 0.000 0.211 112 G C 1.245 176.135 174.900 -0.016 0.000 1.140 112 G CA 0.545 45.627 45.100 -0.029 0.000 0.790 112 G HN 0.439 nan 8.290 nan 0.000 0.529 113 G N -1.119 107.675 108.800 -0.011 0.000 2.143 113 G HA2 0.197 4.167 3.960 0.017 0.000 0.248 113 G HA3 0.197 4.167 3.960 0.017 0.000 0.248 113 G C 0.585 175.487 174.900 0.003 0.000 0.991 113 G CA 0.669 45.768 45.100 -0.002 0.000 0.689 113 G HN 1.464 nan 8.290 nan 0.000 0.522 114 G N -1.537 107.265 108.800 0.005 0.000 2.846 114 G HA2 0.650 4.620 3.960 0.017 0.000 0.299 114 G HA3 0.650 4.620 3.960 0.017 0.000 0.299 114 G C -0.609 174.302 174.900 0.018 0.000 1.242 114 G CA -0.368 44.737 45.100 0.009 0.000 0.800 114 G HN 0.458 nan 8.290 nan 0.000 0.538 115 R N 0.087 120.597 120.500 0.017 0.000 2.340 115 R HA 0.591 4.941 4.340 0.017 0.000 0.300 115 R C 0.049 176.361 176.300 0.019 0.000 1.069 115 R CA 0.053 56.170 56.100 0.028 0.000 0.984 115 R CB 0.852 31.164 30.300 0.021 0.000 1.003 115 R HN 0.654 nan 8.270 nan 0.000 0.459 116 A N 3.366 126.204 122.820 0.029 0.000 2.311 116 A HA 0.453 4.783 4.320 0.017 0.000 0.334 116 A C -1.154 176.430 177.584 0.000 0.000 1.139 116 A CA -0.690 51.347 52.037 -0.001 0.000 0.830 116 A CB 1.267 20.250 19.000 -0.028 0.000 1.234 116 A HN 0.683 nan 8.150 nan 0.000 0.483 117 D N 0.420 120.806 120.400 -0.023 0.000 2.780 117 D HA 0.484 5.134 4.640 0.017 0.000 0.242 117 D C -0.581 175.688 176.300 -0.052 0.000 1.135 117 D CA -0.109 53.876 54.000 -0.025 0.000 0.859 117 D CB 1.594 42.380 40.800 -0.023 0.000 1.530 117 D HN 0.431 nan 8.370 nan 0.000 0.493 118 L N 2.260 123.453 121.223 -0.050 0.000 2.426 118 L HA 0.188 4.538 4.340 0.017 0.000 0.271 118 L C 1.804 178.612 176.870 -0.103 0.000 1.169 118 L CA -0.356 54.438 54.840 -0.076 0.000 0.836 118 L CB 0.717 42.743 42.059 -0.055 0.000 1.112 118 L HN 0.324 nan 8.230 nan 0.000 0.465 119 L N 1.913 123.023 121.223 -0.188 0.000 2.156 119 L HA 0.148 4.498 4.340 0.017 0.000 0.208 119 L C 1.011 177.764 176.870 -0.196 0.000 1.095 119 L CA 0.707 55.366 54.840 -0.301 0.000 0.770 119 L CB -0.543 41.102 42.059 -0.690 0.000 0.914 119 L HN 0.832 nan 8.230 nan 0.000 0.439 120 G N -1.435 107.295 108.800 -0.116 0.000 2.488 120 G HA2 0.545 4.516 3.960 0.017 0.000 0.301 120 G HA3 0.545 4.516 3.960 0.017 0.000 0.301 120 G C -1.538 173.375 174.900 0.021 0.000 1.339 120 G CA -0.199 44.920 45.100 0.031 0.000 0.803 120 G HN 0.044 nan 8.290 nan 0.000 0.482 121 A N -0.058 122.787 122.820 0.042 0.000 2.466 121 A HA 0.530 4.860 4.320 0.017 0.000 0.238 121 A C 0.977 178.583 177.584 0.038 0.000 1.074 121 A CA 0.588 52.643 52.037 0.029 0.000 0.774 121 A CB -0.076 18.941 19.000 0.028 0.000 1.015 121 A HN 1.175 nan 8.150 nan 0.000 0.498 122 K N 0.965 121.379 120.400 0.022 0.000 2.336 122 K HA 0.188 4.519 4.320 0.017 0.000 0.262 122 K C 0.002 176.622 176.600 0.032 0.000 0.992 122 K CA -0.063 56.237 56.287 0.023 0.000 0.927 122 K CB 0.547 33.055 32.500 0.013 0.000 0.956 122 K HN 0.679 nan 8.250 nan 0.000 0.495 123 R N 1.338 121.858 120.500 0.034 0.000 2.393 123 R HA 0.229 4.579 4.340 0.017 0.000 0.310 123 R C -1.200 175.116 176.300 0.026 0.000 0.968 123 R CA -0.371 55.746 56.100 0.028 0.000 0.867 123 R CB 1.566 31.883 30.300 0.028 0.000 1.124 123 R HN 0.739 nan 8.270 nan 0.000 0.450 124 S N 2.429 118.145 115.700 0.026 0.000 2.568 124 S HA 0.385 4.865 4.470 0.017 0.000 0.293 124 S C -1.301 173.323 174.600 0.040 0.000 1.089 124 S CA -0.822 57.399 58.200 0.035 0.000 0.945 124 S CB 1.761 64.979 63.200 0.031 0.000 1.077 124 S HN 0.809 nan 8.310 nan 0.000 0.485 125 D N -0.163 120.276 120.400 0.064 0.000 2.846 125 D HA 0.318 4.968 4.640 0.017 0.000 0.273 125 D C 0.483 176.826 176.300 0.072 0.000 1.145 125 D CA -0.507 53.537 54.000 0.073 0.000 1.091 125 D CB -0.304 40.557 40.800 0.102 0.000 1.364 125 D HN 0.375 nan 8.370 nan 0.000 0.613 126 D N -1.510 118.932 120.400 0.070 0.000 2.218 126 D HA -0.093 4.557 4.640 0.017 0.000 0.204 126 D C 1.347 177.658 176.300 0.018 0.000 0.976 126 D CA 1.340 55.361 54.000 0.036 0.000 0.853 126 D CB 0.276 41.090 40.800 0.023 0.000 0.939 126 D HN 0.349 nan 8.370 nan 0.000 0.481 127 R N -0.988 119.530 120.500 0.031 0.000 2.316 127 R HA 0.567 4.917 4.340 0.017 0.000 0.201 127 R C 0.123 176.438 176.300 0.024 0.000 0.888 127 R CA 0.427 56.504 56.100 -0.039 0.000 1.041 127 R CB 1.078 31.219 30.300 -0.265 0.000 1.115 127 R HN 0.043 nan 8.270 nan 0.000 0.559 128 A N 0.290 123.173 122.820 0.105 0.000 2.606 128 A HA 0.720 5.050 4.320 0.017 0.000 0.293 128 A C -1.184 176.449 177.584 0.081 0.000 1.082 128 A CA -0.590 51.507 52.037 0.101 0.000 0.685 128 A CB 2.009 21.104 19.000 0.158 0.000 1.284 128 A HN -0.000 nan 8.150 nan 0.000 0.408 129 S N 0.438 116.172 115.700 0.055 0.000 2.536 129 S HA 0.762 5.242 4.470 0.017 0.000 0.287 129 S C -0.878 173.738 174.600 0.027 0.000 1.101 129 S CA -0.483 57.740 58.200 0.038 0.000 0.950 129 S CB 1.185 64.402 63.200 0.028 0.000 1.056 129 S HN 0.546 nan 8.310 nan 0.000 0.481 130 I N 1.877 122.459 120.570 0.020 0.000 2.498 130 I HA 0.723 4.904 4.170 0.017 0.000 0.290 130 I C -0.128 175.992 176.117 0.004 0.000 1.032 130 I CA -0.696 60.609 61.300 0.008 0.000 1.073 130 I CB 1.359 39.364 38.000 0.009 0.000 1.251 130 I HN 0.725 nan 8.210 nan 0.000 0.426 131 A N 6.964 129.775 122.820 -0.015 0.000 2.423 131 A HA 0.938 5.268 4.320 0.017 0.000 0.304 131 A C -1.135 176.417 177.584 -0.053 0.000 1.104 131 A CA -0.601 51.419 52.037 -0.028 0.000 0.757 131 A CB 1.980 20.958 19.000 -0.037 0.000 1.313 131 A HN 0.675 nan 8.150 nan 0.000 0.423 132 L N 0.851 122.024 121.223 -0.084 0.000 2.365 132 L HA 0.775 5.125 4.340 0.017 0.000 0.273 132 L C 0.127 176.920 176.870 -0.128 0.000 1.000 132 L CA -0.601 54.173 54.840 -0.109 0.000 0.819 132 L CB 2.001 43.976 42.059 -0.140 0.000 1.284 132 L HN 0.859 nan 8.230 nan 0.000 0.418 133 A N 3.405 126.159 122.820 -0.109 0.000 2.401 133 A HA 0.930 5.260 4.320 0.017 0.000 0.310 133 A C -0.837 176.693 177.584 -0.090 0.000 1.075 133 A CA -0.677 51.297 52.037 -0.104 0.000 0.746 133 A CB 1.838 20.774 19.000 -0.107 0.000 1.277 133 A HN 0.863 nan 8.150 nan 0.000 0.425 134 R N 0.586 121.039 120.500 -0.078 0.000 2.930 134 R HA 0.788 5.139 4.340 0.017 0.000 0.257 134 R C -1.499 174.773 176.300 -0.046 0.000 1.107 134 R CA -0.890 55.173 56.100 -0.060 0.000 0.999 134 R CB 0.623 30.889 30.300 -0.056 0.000 1.209 134 R HN 0.404 nan 8.270 nan 0.000 0.486 135 L N 2.015 123.216 121.223 -0.037 0.000 2.361 135 L HA 0.151 4.501 4.340 0.017 0.000 0.278 135 L C 1.244 178.102 176.870 -0.020 0.000 1.113 135 L CA -0.131 54.693 54.840 -0.026 0.000 0.849 135 L CB 0.812 42.857 42.059 -0.023 0.000 1.155 135 L HN 0.769 nan 8.230 nan 0.000 0.452 136 L N 2.747 123.962 121.223 -0.014 0.000 2.357 136 L HA -0.178 4.172 4.340 0.017 0.000 0.220 136 L C 0.259 177.124 176.870 -0.009 0.000 1.123 136 L CA 1.145 55.979 54.840 -0.010 0.000 0.782 136 L CB -0.103 41.954 42.059 -0.004 0.000 0.910 136 L HN 0.780 nan 8.230 nan 0.000 0.442 137 T N 0.000 114.549 114.554 -0.009 0.000 3.816 137 T HA 0.000 4.360 4.350 0.017 0.000 0.228 137 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 137 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 137 T HN 0.000 nan 8.240 nan 0.000 0.658