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 1coh_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.118 176.094 0.040 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 2 H N 1.831 120.873 119.070 -0.047 0.000 2.638 2 H HA 0.692 5.254 4.556 0.011 0.000 0.303 2 H C -1.659 173.640 175.328 -0.049 0.000 1.034 2 H CA -0.527 55.495 56.048 -0.044 0.000 1.225 2 H CB 1.179 30.920 29.762 -0.034 0.000 1.394 2 H HN 0.666 nan 8.280 nan 0.000 0.477 3 L N 4.593 125.559 121.223 -0.428 0.000 2.325 3 L HA 0.215 4.561 4.340 0.011 0.000 0.278 3 L C 1.044 177.591 176.870 -0.537 0.000 1.023 3 L CA -0.970 53.623 54.840 -0.412 0.000 0.811 3 L CB 1.992 43.905 42.059 -0.244 0.000 1.249 3 L HN 0.655 nan 8.230 nan 0.000 0.431 4 T N -1.273 113.035 114.554 -0.411 0.000 2.900 4 T HA 0.141 4.497 4.350 0.011 0.000 0.307 4 T C -1.635 172.961 174.700 -0.173 0.000 1.065 4 T CA -1.258 60.687 62.100 -0.258 0.000 1.105 4 T CB 0.876 69.657 68.868 -0.146 0.000 0.979 4 T HN 0.453 nan 8.240 nan 0.000 0.544 5 P HA -0.076 nan 4.420 nan 0.000 0.225 5 P C 1.173 178.426 177.300 -0.078 0.000 1.148 5 P CA 0.883 63.929 63.100 -0.090 0.000 0.779 5 P CB 0.109 31.772 31.700 -0.061 0.000 0.780 6 E N 0.372 120.528 120.200 -0.074 0.000 2.400 6 E HA -0.060 4.296 4.350 0.011 0.000 0.195 6 E C 1.520 178.077 176.600 -0.072 0.000 1.012 6 E CA 0.562 56.926 56.400 -0.060 0.000 0.875 6 E CB -0.569 29.104 29.700 -0.045 0.000 0.859 6 E HN 0.324 nan 8.360 nan 0.000 0.498 7 E N 1.408 121.550 120.200 -0.097 0.000 2.112 7 E HA -0.078 4.279 4.350 0.011 0.000 0.190 7 E C 2.036 178.556 176.600 -0.134 0.000 0.979 7 E CA 0.760 57.091 56.400 -0.114 0.000 0.814 7 E CB 0.029 29.648 29.700 -0.135 0.000 0.762 7 E HN 0.150 nan 8.360 nan 0.000 0.460 8 K N 0.974 121.292 120.400 -0.136 0.000 2.097 8 K HA -0.122 4.205 4.320 0.011 0.000 0.205 8 K C 2.277 178.816 176.600 -0.102 0.000 1.050 8 K CA 1.558 57.762 56.287 -0.138 0.000 0.938 8 K CB -0.005 32.418 32.500 -0.128 0.000 0.718 8 K HN 0.068 nan 8.250 nan 0.000 0.442 9 S N -0.418 115.238 115.700 -0.074 0.000 2.496 9 S HA 0.073 4.549 4.470 0.011 0.000 0.224 9 S C 2.000 176.584 174.600 -0.027 0.000 0.996 9 S CA 0.504 58.678 58.200 -0.044 0.000 0.927 9 S CB 0.197 63.376 63.200 -0.034 0.000 0.774 9 S HN 0.352 nan 8.310 nan 0.000 0.524 10 A N 1.520 124.318 122.820 -0.038 0.000 1.902 10 A HA 0.094 4.420 4.320 0.011 0.000 0.217 10 A C 2.343 179.947 177.584 0.034 0.000 1.181 10 A CA 1.642 53.675 52.037 -0.006 0.000 0.623 10 A CB -1.052 17.933 19.000 -0.024 0.000 0.818 10 A HN 0.456 nan 8.150 nan 0.000 0.443 11 V N -0.660 119.209 119.914 -0.075 0.000 2.323 11 V HA -0.189 3.937 4.120 0.011 0.000 0.244 11 V C 2.754 178.881 176.094 0.056 0.000 1.041 11 V CA 2.423 64.614 62.300 -0.181 0.000 1.025 11 V CB -1.067 30.488 31.823 -0.446 0.000 0.656 11 V HN 0.585 nan 8.190 nan 0.000 0.451 12 T N 0.326 114.887 114.554 0.012 0.000 2.708 12 T HA -0.175 4.182 4.350 0.011 0.000 0.266 12 T C 2.023 176.803 174.700 0.134 0.000 1.037 12 T CA 1.764 63.904 62.100 0.068 0.000 1.146 12 T CB -0.391 68.479 68.868 0.003 0.000 0.865 12 T HN 0.559 nan 8.240 nan 0.000 0.435 13 A N 1.269 124.143 122.820 0.090 0.000 1.898 13 A HA 0.055 4.382 4.320 0.011 0.000 0.216 13 A C 2.292 179.921 177.584 0.075 0.000 1.181 13 A CA 0.927 53.006 52.037 0.071 0.000 0.620 13 A CB -0.769 18.252 19.000 0.036 0.000 0.819 13 A HN 0.413 nan 8.150 nan 0.000 0.442 14 L N -1.293 119.991 121.223 0.103 0.000 2.056 14 L HA -0.141 4.205 4.340 0.011 0.000 0.207 14 L C 2.310 179.239 176.870 0.099 0.000 1.078 14 L CA 1.721 56.562 54.840 0.002 0.000 0.749 14 L CB -0.661 41.483 42.059 0.141 0.000 0.901 14 L HN 0.794 nan 8.230 nan 0.000 0.433 15 W N 0.624 121.993 121.300 0.114 0.000 2.584 15 W HA -0.074 4.592 4.660 0.010 0.000 0.264 15 W C 1.861 178.440 176.519 0.100 0.000 1.264 15 W CA 0.963 58.400 57.345 0.153 0.000 1.306 15 W CB -0.103 29.477 29.460 0.199 0.000 1.110 15 W HN 0.255 nan 8.180 nan 0.000 0.606 16 G N 0.897 109.796 108.800 0.164 0.000 2.470 16 G HA2 -0.280 3.687 3.960 0.011 0.000 0.220 16 G HA3 -0.280 3.687 3.960 0.011 0.000 0.220 16 G C 1.455 176.362 174.900 0.012 0.000 1.121 16 G CA 0.605 45.751 45.100 0.077 0.000 0.766 16 G HN 0.249 nan 8.290 nan 0.000 0.553 17 K N -0.225 120.185 120.400 0.016 0.000 2.404 17 K HA 0.215 4.542 4.320 0.011 0.000 0.194 17 K C -0.013 176.635 176.600 0.079 0.000 1.023 17 K CA -0.247 56.091 56.287 0.085 0.000 1.094 17 K CB 0.974 33.590 32.500 0.194 0.000 0.841 17 K HN 0.123 nan 8.250 nan 0.000 0.523 18 V N 2.974 122.804 119.914 -0.141 0.000 2.461 18 V HA 0.030 4.157 4.120 0.011 0.000 0.275 18 V C 0.128 176.027 176.094 -0.325 0.000 1.047 18 V CA -0.880 61.231 62.300 -0.314 0.000 0.955 18 V CB 1.011 32.348 31.823 -0.810 0.000 0.988 18 V HN 0.241 nan 8.190 nan 0.000 0.471 19 N N 4.729 123.267 118.700 -0.270 0.000 2.401 19 N HA 0.080 4.826 4.740 0.011 0.000 0.255 19 N C 0.765 176.136 175.510 -0.232 0.000 1.110 19 N CA 0.155 53.085 53.050 -0.200 0.000 0.949 19 N CB 1.683 40.085 38.487 -0.141 0.000 1.110 19 N HN 0.396 nan 8.380 nan 0.000 0.490 20 V N 3.452 123.255 119.914 -0.185 0.000 2.407 20 V HA -0.207 3.920 4.120 0.011 0.000 0.248 20 V C 1.274 177.324 176.094 -0.074 0.000 1.055 20 V CA 1.625 63.849 62.300 -0.126 0.000 1.049 20 V CB -0.292 31.528 31.823 -0.006 0.000 0.662 20 V HN 0.605 nan 8.190 nan 0.000 0.455 21 D N -0.312 120.051 120.400 -0.061 0.000 2.097 21 D HA -0.185 4.461 4.640 0.011 0.000 0.197 21 D C 2.149 178.410 176.300 -0.065 0.000 0.984 21 D CA 1.607 55.581 54.000 -0.043 0.000 0.826 21 D CB -0.172 40.609 40.800 -0.032 0.000 0.973 21 D HN 0.641 nan 8.370 nan 0.000 0.460 22 E N 0.419 120.562 120.200 -0.094 0.000 2.072 22 E HA -0.106 4.250 4.350 0.011 0.000 0.190 22 E C 1.871 178.390 176.600 -0.134 0.000 0.982 22 E CA 0.718 57.057 56.400 -0.102 0.000 0.803 22 E CB 0.126 29.759 29.700 -0.111 0.000 0.755 22 E HN -0.004 nan 8.360 nan 0.000 0.453 23 V N 0.694 120.490 119.914 -0.197 0.000 2.591 23 V HA -0.065 4.062 4.120 0.011 0.000 0.249 23 V C 2.294 178.311 176.094 -0.127 0.000 1.053 23 V CA 1.564 63.735 62.300 -0.215 0.000 1.068 23 V CB -0.369 31.263 31.823 -0.318 0.000 0.689 23 V HN 0.523 nan 8.190 nan 0.000 0.462 24 G N 0.405 109.149 108.800 -0.093 0.000 2.421 24 G HA2 -0.175 3.792 3.960 0.011 0.000 0.216 24 G HA3 -0.175 3.792 3.960 0.011 0.000 0.216 24 G C 1.646 176.516 174.900 -0.050 0.000 1.171 24 G CA 0.941 46.008 45.100 -0.054 0.000 0.775 24 G HN 0.559 nan 8.290 nan 0.000 0.543 25 G N 0.053 108.824 108.800 -0.048 0.000 2.422 25 G HA2 -0.119 3.848 3.960 0.011 0.000 0.218 25 G HA3 -0.119 3.848 3.960 0.011 0.000 0.218 25 G C 1.636 176.511 174.900 -0.041 0.000 1.146 25 G CA 1.027 46.104 45.100 -0.038 0.000 0.769 25 G HN 0.451 nan 8.290 nan 0.000 0.547 26 E N 0.343 120.512 120.200 -0.052 0.000 2.072 26 E HA -0.014 4.342 4.350 0.011 0.000 0.190 26 E C 2.972 179.542 176.600 -0.050 0.000 0.982 26 E CA 0.769 57.141 56.400 -0.048 0.000 0.803 26 E CB -0.109 29.564 29.700 -0.046 0.000 0.755 26 E HN 0.360 nan 8.360 nan 0.000 0.453 27 A N 1.139 123.926 122.820 -0.057 0.000 1.898 27 A HA -0.160 4.167 4.320 0.011 0.000 0.216 27 A C 2.144 179.711 177.584 -0.029 0.000 1.181 27 A CA 0.992 52.999 52.037 -0.049 0.000 0.620 27 A CB -0.516 18.445 19.000 -0.065 0.000 0.819 27 A HN 0.227 nan 8.150 nan 0.000 0.442 28 L N -0.132 121.075 121.223 -0.027 0.000 2.109 28 L HA 0.056 4.403 4.340 0.011 0.000 0.207 28 L C 2.382 179.233 176.870 -0.032 0.000 1.086 28 L CA 1.987 56.817 54.840 -0.016 0.000 0.760 28 L CB -0.772 41.276 42.059 -0.017 0.000 0.910 28 L HN 0.309 nan 8.230 nan 0.000 0.437 29 G N -1.027 107.751 108.800 -0.036 0.000 2.402 29 G HA2 -0.237 3.730 3.960 0.011 0.000 0.216 29 G HA3 -0.237 3.730 3.960 0.011 0.000 0.216 29 G C 1.767 176.637 174.900 -0.050 0.000 1.162 29 G CA 0.605 45.681 45.100 -0.040 0.000 0.777 29 G HN 0.324 nan 8.290 nan 0.000 0.539 30 R N -0.686 119.780 120.500 -0.056 0.000 2.115 30 R HA 0.093 4.439 4.340 0.011 0.000 0.230 30 R C 2.425 178.679 176.300 -0.078 0.000 1.111 30 R CA 0.671 56.722 56.100 -0.082 0.000 0.976 30 R CB -0.390 29.859 30.300 -0.086 0.000 0.870 30 R HN 0.355 nan 8.270 nan 0.000 0.445 31 L N 0.426 121.638 121.223 -0.017 0.000 2.042 31 L HA -0.167 4.180 4.340 0.011 0.000 0.210 31 L C 1.581 178.447 176.870 -0.006 0.000 1.076 31 L CA 1.715 56.585 54.840 0.049 0.000 0.749 31 L CB -0.248 41.861 42.059 0.084 0.000 0.893 31 L HN 0.102 nan 8.230 nan 0.000 0.432 32 L N -1.540 119.671 121.223 -0.020 0.000 2.291 32 L HA -0.054 4.292 4.340 0.011 0.000 0.214 32 L C 2.261 179.089 176.870 -0.071 0.000 1.120 32 L CA 0.978 55.804 54.840 -0.022 0.000 0.799 32 L CB -0.765 41.289 42.059 -0.009 0.000 0.925 32 L HN 0.106 nan 8.230 nan 0.000 0.446 33 V N -1.999 117.854 119.914 -0.102 0.000 2.426 33 V HA -0.099 4.028 4.120 0.011 0.000 0.242 33 V C 2.215 178.186 176.094 -0.205 0.000 1.036 33 V CA 0.944 63.171 62.300 -0.121 0.000 1.044 33 V CB 0.178 31.935 31.823 -0.111 0.000 0.688 33 V HN 0.153 nan 8.190 nan 0.000 0.462 34 V N -1.452 118.267 119.914 -0.324 0.000 2.649 34 V HA -0.042 4.085 4.120 0.011 0.000 0.248 34 V C 0.652 176.273 176.094 -0.789 0.000 1.054 34 V CA 1.096 63.061 62.300 -0.559 0.000 1.073 34 V CB -0.418 30.964 31.823 -0.735 0.000 0.699 34 V HN 0.589 nan 8.190 nan 0.000 0.463 35 Y N 0.636 120.693 120.300 -0.404 0.000 2.837 35 Y HA 0.394 4.951 4.550 0.010 0.000 0.356 35 Y C -1.770 173.607 175.900 -0.871 0.000 1.035 35 Y CA -3.123 54.410 58.100 -0.944 0.000 1.165 35 Y CB 0.354 38.212 38.460 -1.004 0.000 1.147 35 Y HN 0.176 nan 8.280 nan 0.000 0.628 36 P HA -0.128 nan 4.420 nan 0.000 0.230 36 P C 0.958 178.264 177.300 0.010 0.000 1.158 36 P CA 1.031 64.069 63.100 -0.103 0.000 0.769 36 P CB -0.090 31.616 31.700 0.010 0.000 0.807 37 W N 0.771 122.126 121.300 0.090 0.000 2.699 37 W HA 0.000 4.666 4.660 0.010 0.000 0.249 37 W C 1.407 177.949 176.519 0.038 0.000 1.280 37 W CA 1.307 58.674 57.345 0.038 0.000 1.345 37 W CB -2.281 27.196 29.460 0.028 0.000 1.128 37 W HN -0.081 nan 8.180 nan 0.000 0.642 38 T N -1.967 112.551 114.554 -0.060 0.000 3.085 38 T HA -0.087 4.269 4.350 0.011 0.000 0.263 38 T C 1.485 176.332 174.700 0.245 0.000 1.127 38 T CA 1.077 63.264 62.100 0.145 0.000 1.103 38 T CB -0.434 68.497 68.868 0.106 0.000 0.921 38 T HN 0.424 nan 8.240 nan 0.000 0.510 39 Q N 0.635 120.525 119.800 0.150 0.000 2.364 39 Q HA -0.028 4.319 4.340 0.011 0.000 0.209 39 Q C 2.351 178.374 176.000 0.040 0.000 0.977 39 Q CA 0.660 56.573 55.803 0.183 0.000 0.885 39 Q CB -0.320 28.480 28.738 0.103 0.000 0.941 39 Q HN 0.588 nan 8.270 nan 0.000 0.464 40 R N 0.430 120.847 120.500 -0.138 0.000 2.196 40 R HA -0.227 4.119 4.340 0.011 0.000 0.259 40 R C 1.023 176.980 176.300 -0.572 0.000 1.154 40 R CA 1.864 57.715 56.100 -0.416 0.000 0.976 40 R CB -0.215 29.663 30.300 -0.704 0.000 0.888 40 R HN 0.263 nan 8.270 nan 0.000 0.453 41 F N -1.894 117.839 119.950 -0.361 0.000 2.727 41 F HA 0.187 4.719 4.527 0.009 0.000 0.302 41 F C 0.314 175.552 175.800 -0.936 0.000 1.097 41 F CA -0.085 57.503 58.000 -0.687 0.000 1.330 41 F CB 0.588 38.978 39.000 -1.016 0.000 1.084 41 F HN -0.085 nan 8.300 nan 0.000 0.578 42 F N 0.113 119.958 119.950 -0.176 0.000 2.790 42 F HA 0.190 4.722 4.527 0.010 0.000 0.371 42 F C 1.086 176.738 175.800 -0.248 0.000 1.293 42 F CA -0.467 57.231 58.000 -0.505 0.000 1.205 42 F CB -0.004 38.572 39.000 -0.707 0.000 1.047 42 F HN -0.003 nan 8.300 nan 0.000 0.510 43 E N -0.731 119.466 120.200 -0.007 0.000 2.489 43 E HA -0.047 4.310 4.350 0.011 0.000 0.193 43 E C 1.787 178.455 176.600 0.113 0.000 1.057 43 E CA 0.685 57.122 56.400 0.061 0.000 0.866 43 E CB 0.132 29.846 29.700 0.022 0.000 0.916 43 E HN 0.338 nan 8.360 nan 0.000 0.500 44 S N 0.103 115.891 115.700 0.147 0.000 2.607 44 S HA 0.031 4.507 4.470 0.011 0.000 0.224 44 S C 1.177 176.017 174.600 0.400 0.000 0.969 44 S CA -0.105 58.231 58.200 0.226 0.000 0.927 44 S CB -0.614 62.717 63.200 0.219 0.000 0.772 44 S HN 0.358 nan 8.310 nan 0.000 0.533 45 F N 1.370 121.375 119.950 0.091 0.000 2.727 45 F HA 0.370 4.901 4.527 0.007 0.000 0.302 45 F C 1.703 177.529 175.800 0.043 0.000 1.097 45 F CA 0.006 58.048 58.000 0.069 0.000 1.330 45 F CB 0.565 39.612 39.000 0.080 0.000 1.084 45 F HN 0.567 nan 8.300 nan 0.000 0.578 46 G N 0.577 109.503 108.800 0.210 0.000 2.384 46 G HA2 -0.223 3.744 3.960 0.011 0.000 0.200 46 G HA3 -0.223 3.744 3.960 0.011 0.000 0.200 46 G C -1.536 173.426 174.900 0.104 0.000 1.205 46 G CA -0.677 44.493 45.100 0.116 0.000 1.116 46 G HN 0.053 nan 8.290 nan 0.000 0.547 47 D N 0.878 121.322 120.400 0.072 0.000 2.316 47 D HA 0.557 5.203 4.640 0.011 0.000 0.245 47 D C 1.023 177.359 176.300 0.059 0.000 1.171 47 D CA -0.170 53.863 54.000 0.055 0.000 0.856 47 D CB 0.466 41.287 40.800 0.034 0.000 1.090 47 D HN 0.430 nan 8.370 nan 0.000 0.476 48 L N 3.112 124.372 121.223 0.061 0.000 3.202 48 L HA 0.106 4.453 4.340 0.011 0.000 0.278 48 L C 1.569 178.461 176.870 0.036 0.000 1.268 48 L CA -0.118 54.756 54.840 0.056 0.000 1.034 48 L CB 0.280 42.386 42.059 0.079 0.000 1.407 48 L HN 0.353 nan 8.230 nan 0.000 0.581 49 S N -1.991 113.726 115.700 0.028 0.000 2.439 49 S HA 0.033 4.509 4.470 0.011 0.000 0.224 49 S C 1.027 175.634 174.600 0.011 0.000 1.029 49 S CA 0.425 58.638 58.200 0.021 0.000 0.946 49 S CB -0.101 63.111 63.200 0.020 0.000 0.797 49 S HN 0.405 nan 8.310 nan 0.000 0.504 50 T N -1.815 112.743 114.554 0.007 0.000 2.924 50 T HA 0.596 4.952 4.350 0.011 0.000 0.291 50 T C -2.525 172.169 174.700 -0.009 0.000 1.045 50 T CA -2.007 60.092 62.100 -0.002 0.000 1.015 50 T CB 1.507 70.373 68.868 -0.003 0.000 1.103 50 T HN -0.217 nan 8.240 nan 0.000 0.496 51 P HA -0.135 nan 4.420 nan 0.000 0.216 51 P C 1.038 178.324 177.300 -0.023 0.000 1.154 51 P CA 1.270 64.352 63.100 -0.029 0.000 0.865 51 P CB 0.045 31.722 31.700 -0.038 0.000 0.789 52 D N -1.016 119.374 120.400 -0.017 0.000 2.149 52 D HA -0.057 4.590 4.640 0.011 0.000 0.201 52 D C 1.947 178.241 176.300 -0.010 0.000 0.972 52 D CA 1.300 55.291 54.000 -0.015 0.000 0.835 52 D CB -0.308 40.485 40.800 -0.012 0.000 0.966 52 D HN 0.108 nan 8.370 nan 0.000 0.476 53 A N 1.112 123.929 122.820 -0.005 0.000 1.898 53 A HA -0.104 4.222 4.320 0.011 0.000 0.216 53 A C 2.562 180.149 177.584 0.005 0.000 1.181 53 A CA 0.978 53.016 52.037 0.002 0.000 0.620 53 A CB -0.692 18.314 19.000 0.009 0.000 0.819 53 A HN 0.101 nan 8.150 nan 0.000 0.442 54 V N -0.026 119.890 119.914 0.003 0.000 2.307 54 V HA -0.258 3.869 4.120 0.011 0.000 0.245 54 V C 2.609 178.699 176.094 -0.006 0.000 1.045 54 V CA 1.950 64.253 62.300 0.005 0.000 1.024 54 V CB -0.689 31.131 31.823 -0.005 0.000 0.651 54 V HN 0.489 nan 8.190 nan 0.000 0.449 55 M N 0.561 120.151 119.600 -0.016 0.000 2.296 55 M HA 0.029 4.515 4.480 0.011 0.000 0.265 55 M C 2.030 178.318 176.300 -0.019 0.000 1.064 55 M CA 1.660 56.947 55.300 -0.021 0.000 1.109 55 M CB -1.493 31.092 32.600 -0.025 0.000 1.396 55 M HN 0.437 nan 8.290 nan 0.000 0.430 56 G N -0.053 108.738 108.800 -0.016 0.000 3.088 56 G HA2 -0.055 3.912 3.960 0.011 0.000 0.217 56 G HA3 -0.055 3.912 3.960 0.011 0.000 0.217 56 G C 0.551 175.439 174.900 -0.020 0.000 1.159 56 G CA -0.284 44.806 45.100 -0.017 0.000 0.760 56 G HN 0.373 nan 8.290 nan 0.000 0.550 57 N N 1.459 120.149 118.700 -0.016 0.000 2.452 57 N HA 0.101 4.847 4.740 0.011 0.000 0.266 57 N C -1.210 174.269 175.510 -0.052 0.000 1.175 57 N CA -1.438 51.598 53.050 -0.024 0.000 0.945 57 N CB 2.272 40.761 38.487 0.002 0.000 1.063 57 N HN -0.049 nan 8.380 nan 0.000 0.472 58 P HA -0.072 nan 4.420 nan 0.000 0.219 58 P C 0.624 177.836 177.300 -0.147 0.000 1.150 58 P CA 1.265 64.313 63.100 -0.085 0.000 0.814 58 P CB 0.495 32.151 31.700 -0.073 0.000 0.787 59 K N -0.473 119.772 120.400 -0.259 0.000 2.167 59 K HA 0.007 4.334 4.320 0.011 0.000 0.203 59 K C 2.061 178.364 176.600 -0.496 0.000 1.052 59 K CA 0.570 56.536 56.287 -0.536 0.000 0.956 59 K CB -0.410 31.504 32.500 -0.977 0.000 0.735 59 K HN -0.056 nan 8.250 nan 0.000 0.451 60 V N 1.979 121.776 119.914 -0.196 0.000 2.295 60 V HA -0.268 3.858 4.120 0.011 0.000 0.246 60 V C 1.994 178.099 176.094 0.019 0.000 1.049 60 V CA 1.733 64.055 62.300 0.036 0.000 1.024 60 V CB -0.317 31.529 31.823 0.039 0.000 0.648 60 V HN 0.281 nan 8.190 nan 0.000 0.447 61 K N 0.241 120.624 120.400 -0.027 0.000 2.057 61 K HA -0.137 4.189 4.320 0.011 0.000 0.207 61 K C 2.306 178.902 176.600 -0.008 0.000 1.049 61 K CA 1.517 57.791 56.287 -0.021 0.000 0.931 61 K CB -0.435 32.045 32.500 -0.033 0.000 0.714 61 K HN 0.472 nan 8.250 nan 0.000 0.440 62 A N 0.977 123.785 122.820 -0.020 0.000 1.902 62 A HA -0.218 4.109 4.320 0.011 0.000 0.217 62 A C 1.982 179.617 177.584 0.084 0.000 1.181 62 A CA 1.801 53.843 52.037 0.008 0.000 0.623 62 A CB -0.679 18.302 19.000 -0.031 0.000 0.818 62 A HN 0.359 nan 8.150 nan 0.000 0.443 63 H N -0.454 118.624 119.070 0.014 0.000 2.395 63 H HA 0.062 4.625 4.556 0.012 0.000 0.299 63 H C 2.164 177.556 175.328 0.105 0.000 1.070 63 H CA 1.521 57.642 56.048 0.121 0.000 1.356 63 H CB -0.607 29.319 29.762 0.273 0.000 1.401 63 H HN 0.322 nan 8.280 nan 0.000 0.524 64 G N 0.727 109.536 108.800 0.015 0.000 2.469 64 G HA2 -0.361 3.605 3.960 0.011 0.000 0.219 64 G HA3 -0.361 3.605 3.960 0.011 0.000 0.219 64 G C 1.715 176.586 174.900 -0.049 0.000 1.150 64 G CA 0.991 46.059 45.100 -0.053 0.000 0.763 64 G HN 0.495 nan 8.290 nan 0.000 0.561 65 K N 0.564 120.954 120.400 -0.017 0.000 2.097 65 K HA -0.051 4.275 4.320 0.011 0.000 0.205 65 K C 2.386 179.002 176.600 0.027 0.000 1.050 65 K CA 1.481 57.773 56.287 0.008 0.000 0.938 65 K CB -0.222 32.285 32.500 0.012 0.000 0.718 65 K HN 0.289 nan 8.250 nan 0.000 0.442 66 K N 0.408 120.814 120.400 0.009 0.000 2.026 66 K HA -0.104 4.223 4.320 0.011 0.000 0.208 66 K C 1.980 178.599 176.600 0.032 0.000 1.048 66 K CA 1.455 57.764 56.287 0.036 0.000 0.929 66 K CB -0.017 32.522 32.500 0.065 0.000 0.713 66 K HN -0.003 nan 8.250 nan 0.000 0.439 67 V N 1.537 121.408 119.914 -0.071 0.000 2.255 67 V HA -0.266 3.861 4.120 0.011 0.000 0.247 67 V C 2.281 178.442 176.094 0.111 0.000 1.051 67 V CA 1.673 63.967 62.300 -0.010 0.000 1.018 67 V CB -0.326 31.425 31.823 -0.121 0.000 0.641 67 V HN 0.404 nan 8.190 nan 0.000 0.445 68 L N -0.034 121.250 121.223 0.102 0.000 2.291 68 L HA -0.022 4.325 4.340 0.011 0.000 0.214 68 L C 2.417 179.493 176.870 0.342 0.000 1.120 68 L CA 1.268 56.241 54.840 0.221 0.000 0.799 68 L CB -0.842 41.313 42.059 0.161 0.000 0.925 68 L HN 0.502 nan 8.230 nan 0.000 0.446 69 G N -0.441 108.497 108.800 0.230 0.000 2.421 69 G HA2 -0.280 3.687 3.960 0.011 0.000 0.216 69 G HA3 -0.280 3.687 3.960 0.011 0.000 0.216 69 G C 1.666 176.705 174.900 0.232 0.000 1.171 69 G CA 0.750 45.980 45.100 0.217 0.000 0.775 69 G HN 0.480 nan 8.290 nan 0.000 0.543 70 A N -0.015 122.944 122.820 0.230 0.000 1.968 70 A HA 0.177 4.504 4.320 0.011 0.000 0.217 70 A C 2.136 179.931 177.584 0.352 0.000 1.169 70 A CA 1.308 53.491 52.037 0.243 0.000 0.638 70 A CB -0.458 18.704 19.000 0.269 0.000 0.812 70 A HN 0.391 nan 8.150 nan 0.000 0.446 71 F N 1.174 121.258 119.950 0.224 0.000 2.134 71 F HA -0.145 4.388 4.527 0.010 0.000 0.299 71 F C 2.502 178.354 175.800 0.087 0.000 1.097 71 F CA 1.824 59.938 58.000 0.190 0.000 1.264 71 F CB -0.164 38.893 39.000 0.095 0.000 1.001 71 F HN 0.198 nan 8.300 nan 0.000 0.479 72 S N 0.229 116.125 115.700 0.327 0.000 2.368 72 S HA -0.212 4.265 4.470 0.011 0.000 0.225 72 S C 1.484 176.092 174.600 0.013 0.000 1.030 72 S CA 1.569 59.892 58.200 0.204 0.000 0.999 72 S CB -0.473 63.026 63.200 0.499 0.000 0.844 72 S HN 0.447 nan 8.310 nan 0.000 0.459 73 D N 0.980 121.417 120.400 0.061 0.000 2.219 73 D HA -0.000 4.646 4.640 0.011 0.000 0.205 73 D C 1.997 178.282 176.300 -0.026 0.000 0.970 73 D CA 0.962 54.975 54.000 0.020 0.000 0.851 73 D CB -0.677 40.138 40.800 0.025 0.000 0.943 73 D HN 0.478 nan 8.370 nan 0.000 0.488 74 G N 0.019 108.753 108.800 -0.111 0.000 2.534 74 G HA2 -0.129 3.837 3.960 0.011 0.000 0.217 74 G HA3 -0.129 3.837 3.960 0.011 0.000 0.217 74 G C 1.399 176.173 174.900 -0.211 0.000 1.128 74 G CA 0.011 45.029 45.100 -0.136 0.000 0.784 74 G HN 0.161 nan 8.290 nan 0.000 0.542 75 L N 0.945 121.955 121.223 -0.354 0.000 2.376 75 L HA 0.264 4.611 4.340 0.011 0.000 0.219 75 L C 2.871 179.560 176.870 -0.301 0.000 1.133 75 L CA 1.023 55.617 54.840 -0.409 0.000 0.816 75 L CB -0.424 41.289 42.059 -0.575 0.000 0.933 75 L HN 0.259 nan 8.230 nan 0.000 0.449 76 A N -1.962 120.673 122.820 -0.308 0.000 2.169 76 A HA -0.035 4.291 4.320 0.011 0.000 0.212 76 A C 0.508 177.698 177.584 -0.658 0.000 1.153 76 A CA 0.535 52.297 52.037 -0.459 0.000 0.756 76 A CB -0.661 18.015 19.000 -0.540 0.000 0.813 76 A HN 0.562 nan 8.150 nan 0.000 0.471 77 H N -1.553 117.422 119.070 -0.157 0.000 2.674 77 H HA 0.301 4.863 4.556 0.011 0.000 0.235 77 H C 0.520 175.768 175.328 -0.133 0.000 1.330 77 H CA -0.557 55.407 56.048 -0.139 0.000 1.052 77 H CB 0.437 30.103 29.762 -0.161 0.000 1.954 77 H HN 0.161 nan 8.280 nan 0.000 0.566 78 L N 0.589 121.764 121.223 -0.079 0.000 2.353 78 L HA -0.105 4.241 4.340 0.011 0.000 0.220 78 L C 1.190 178.027 176.870 -0.055 0.000 1.133 78 L CA 1.515 56.299 54.840 -0.094 0.000 0.798 78 L CB -0.114 41.858 42.059 -0.145 0.000 0.922 78 L HN 0.475 nan 8.230 nan 0.000 0.445 79 D N -0.746 119.634 120.400 -0.034 0.000 2.347 79 D HA -0.033 4.613 4.640 0.011 0.000 0.213 79 D C 0.591 176.883 176.300 -0.014 0.000 0.985 79 D CA 0.496 54.484 54.000 -0.019 0.000 0.879 79 D CB -0.024 40.768 40.800 -0.014 0.000 0.919 79 D HN 0.538 nan 8.370 nan 0.000 0.526 80 N N -0.187 118.508 118.700 -0.009 0.000 2.732 80 N HA 0.076 4.823 4.740 0.011 0.000 0.235 80 N C 0.352 175.845 175.510 -0.028 0.000 1.466 80 N CA -0.145 52.889 53.050 -0.026 0.000 0.751 80 N CB 0.149 38.616 38.487 -0.032 0.000 1.317 80 N HN -0.195 nan 8.380 nan 0.000 0.525 81 L N 0.742 121.964 121.223 -0.000 0.000 2.093 81 L HA -0.033 4.314 4.340 0.011 0.000 0.208 81 L C 2.229 179.167 176.870 0.113 0.000 1.085 81 L CA 1.034 55.926 54.840 0.087 0.000 0.755 81 L CB -0.197 41.913 42.059 0.085 0.000 0.904 81 L HN 0.499 nan 8.230 nan 0.000 0.435 82 K N -0.040 120.359 120.400 -0.003 0.000 2.063 82 K HA -0.138 4.189 4.320 0.011 0.000 0.208 82 K C 2.109 178.703 176.600 -0.011 0.000 1.048 82 K CA 1.408 57.667 56.287 -0.046 0.000 0.928 82 K CB -0.454 31.905 32.500 -0.234 0.000 0.713 82 K HN 0.392 nan 8.250 nan 0.000 0.442 83 G N 0.211 108.980 108.800 -0.051 0.000 2.408 83 G HA2 -0.204 3.763 3.960 0.011 0.000 0.217 83 G HA3 -0.204 3.763 3.960 0.011 0.000 0.217 83 G C 1.439 176.263 174.900 -0.126 0.000 1.150 83 G CA 1.114 46.173 45.100 -0.069 0.000 0.776 83 G HN 0.217 nan 8.290 nan 0.000 0.542 84 T N 0.563 114.993 114.554 -0.207 0.000 2.746 84 T HA -0.042 4.314 4.350 0.011 0.000 0.267 84 T C 1.615 176.056 174.700 -0.432 0.000 1.039 84 T CA 0.820 62.664 62.100 -0.427 0.000 1.142 84 T CB -0.262 68.245 68.868 -0.602 0.000 0.866 84 T HN 0.286 nan 8.240 nan 0.000 0.444 85 F N 0.360 120.263 119.950 -0.079 0.000 2.664 85 F HA 0.490 5.023 4.527 0.010 0.000 0.303 85 F C 2.060 177.852 175.800 -0.014 0.000 1.092 85 F CA -0.532 57.435 58.000 -0.056 0.000 1.305 85 F CB -0.070 38.879 39.000 -0.086 0.000 1.054 85 F HN 0.080 nan 8.300 nan 0.000 0.565 86 A N 0.106 122.998 122.820 0.119 0.000 1.908 86 A HA -0.186 4.140 4.320 0.011 0.000 0.218 86 A C 2.259 179.900 177.584 0.095 0.000 1.181 86 A CA 2.526 54.632 52.037 0.114 0.000 0.627 86 A CB -1.058 17.982 19.000 0.068 0.000 0.818 86 A HN 0.299 nan 8.150 nan 0.000 0.445 87 T N 0.401 114.993 114.554 0.063 0.000 2.737 87 T HA -0.049 4.308 4.350 0.011 0.000 0.265 87 T C 1.810 176.573 174.700 0.106 0.000 1.038 87 T CA 1.400 63.534 62.100 0.057 0.000 1.144 87 T CB -0.366 68.519 68.868 0.027 0.000 0.866 87 T HN 0.350 nan 8.240 nan 0.000 0.434 88 L N 0.946 122.267 121.223 0.163 0.000 2.141 88 L HA -0.079 4.268 4.340 0.011 0.000 0.209 88 L C 2.874 179.941 176.870 0.327 0.000 1.094 88 L CA 0.814 55.816 54.840 0.270 0.000 0.763 88 L CB -0.570 41.685 42.059 0.327 0.000 0.908 88 L HN 0.296 nan 8.230 nan 0.000 0.437 89 S N -0.065 115.769 115.700 0.224 0.000 2.348 89 S HA -0.270 4.206 4.470 0.011 0.000 0.221 89 S C 1.947 176.647 174.600 0.167 0.000 1.033 89 S CA 1.749 60.087 58.200 0.229 0.000 1.010 89 S CB -0.107 63.225 63.200 0.220 0.000 0.891 89 S HN 0.439 nan 8.310 nan 0.000 0.442 90 E N -0.224 120.031 120.200 0.092 0.000 2.110 90 E HA -0.168 4.188 4.350 0.011 0.000 0.193 90 E C 2.073 178.667 176.600 -0.010 0.000 0.988 90 E CA 1.286 57.689 56.400 0.005 0.000 0.804 90 E CB -0.202 29.499 29.700 0.001 0.000 0.745 90 E HN 0.492 nan 8.360 nan 0.000 0.458 91 L N -0.013 121.235 121.223 0.042 0.000 2.109 91 L HA -0.119 4.228 4.340 0.011 0.000 0.207 91 L C 1.815 178.639 176.870 -0.076 0.000 1.086 91 L CA 1.884 56.709 54.840 -0.025 0.000 0.760 91 L CB -0.288 41.763 42.059 -0.013 0.000 0.910 91 L HN 0.126 nan 8.230 nan 0.000 0.437 92 H N -2.324 116.759 119.070 0.021 0.000 2.462 92 H HA -0.110 4.455 4.556 0.014 0.000 0.292 92 H C 2.284 177.574 175.328 -0.062 0.000 1.049 92 H CA 1.526 57.624 56.048 0.085 0.000 1.334 92 H CB -0.313 29.666 29.762 0.363 0.000 1.404 92 H HN 0.516 nan 8.280 nan 0.000 0.544 93 C N 0.256 119.393 119.300 -0.271 0.000 2.587 93 C HA -0.091 4.375 4.460 0.011 0.000 0.282 93 C C 2.267 177.116 174.990 -0.235 0.000 1.277 93 C CA 1.090 59.758 59.018 -0.583 0.000 1.702 93 C CB -0.402 26.838 27.740 -0.833 0.000 2.113 93 C HN 0.543 nan 8.230 nan 0.000 0.490 94 D N 0.091 120.391 120.400 -0.168 0.000 2.162 94 D HA -0.028 4.619 4.640 0.011 0.000 0.203 94 D C 2.228 178.356 176.300 -0.286 0.000 0.967 94 D CA 1.070 55.014 54.000 -0.093 0.000 0.840 94 D CB -0.241 40.557 40.800 -0.004 0.000 0.972 94 D HN 0.456 nan 8.370 nan 0.000 0.482 95 K N -0.237 119.964 120.400 -0.332 0.000 2.329 95 K HA 0.250 4.577 4.320 0.011 0.000 0.198 95 K C 2.037 178.296 176.600 -0.568 0.000 1.085 95 K CA 0.120 56.178 56.287 -0.382 0.000 0.961 95 K CB 0.431 32.817 32.500 -0.191 0.000 0.971 95 K HN 0.164 nan 8.250 nan 0.000 0.502 96 L N 0.069 121.027 121.223 -0.440 0.000 2.513 96 L HA 0.140 4.487 4.340 0.011 0.000 0.222 96 L C -0.334 176.464 176.870 -0.121 0.000 1.096 96 L CA 0.021 54.698 54.840 -0.272 0.000 0.857 96 L CB -0.260 41.662 42.059 -0.228 0.000 1.026 96 L HN 0.275 nan 8.230 nan 0.000 0.469 97 H N -0.616 118.486 119.070 0.053 0.000 2.756 97 H HA -0.099 4.463 4.556 0.010 0.000 0.315 97 H C -0.388 175.058 175.328 0.196 0.000 1.210 97 H CA 0.114 56.230 56.048 0.114 0.000 1.150 97 H CB -2.087 27.739 29.762 0.106 0.000 1.463 97 H HN 0.032 nan 8.280 nan 0.000 0.427 98 V N 1.501 121.522 119.914 0.179 0.000 2.385 98 V HA 0.036 4.163 4.120 0.011 0.000 0.269 98 V C 1.036 177.144 176.094 0.024 0.000 1.043 98 V CA -0.568 61.663 62.300 -0.116 0.000 0.906 98 V CB 1.718 33.350 31.823 -0.319 0.000 0.995 98 V HN 0.308 nan 8.190 nan 0.000 0.467 99 D N 8.291 128.723 120.400 0.053 0.000 2.472 99 D HA 0.046 4.693 4.640 0.011 0.000 0.248 99 D C -1.410 174.644 176.300 -0.410 0.000 1.174 99 D CA -1.550 52.416 54.000 -0.056 0.000 0.883 99 D CB 1.735 42.567 40.800 0.054 0.000 1.149 99 D HN 0.249 nan 8.370 nan 0.000 0.488 100 P HA -0.120 nan 4.420 nan 0.000 0.228 100 P C 0.951 177.957 177.300 -0.490 0.000 1.151 100 P CA 0.607 63.228 63.100 -0.798 0.000 0.770 100 P CB 0.321 31.684 31.700 -0.561 0.000 0.786 101 E N 0.678 120.707 120.200 -0.286 0.000 2.204 101 E HA -0.183 4.174 4.350 0.011 0.000 0.195 101 E C 1.749 178.252 176.600 -0.162 0.000 0.990 101 E CA 1.171 57.480 56.400 -0.152 0.000 0.821 101 E CB -1.016 28.643 29.700 -0.070 0.000 0.750 101 E HN 0.123 nan 8.360 nan 0.000 0.477 102 N N -0.302 118.246 118.700 -0.253 0.000 2.272 102 N HA -0.155 4.591 4.740 0.011 0.000 0.185 102 N C 1.220 176.656 175.510 -0.124 0.000 1.014 102 N CA 1.048 53.982 53.050 -0.192 0.000 0.870 102 N CB -0.256 38.080 38.487 -0.252 0.000 0.975 102 N HN 0.255 nan 8.380 nan 0.000 0.433 103 F N 1.419 121.328 119.950 -0.070 0.000 2.259 103 F HA 0.074 4.607 4.527 0.009 0.000 0.298 103 F C 2.381 178.146 175.800 -0.058 0.000 1.088 103 F CA 0.403 58.353 58.000 -0.083 0.000 1.358 103 F CB -0.561 38.361 39.000 -0.130 0.000 1.040 103 F HN -0.063 nan 8.300 nan 0.000 0.505 104 R N 0.167 120.727 120.500 0.099 0.000 2.075 104 R HA -0.078 4.269 4.340 0.011 0.000 0.232 104 R C 2.214 178.521 176.300 0.011 0.000 1.126 104 R CA 1.146 57.275 56.100 0.047 0.000 0.963 104 R CB -0.666 29.641 30.300 0.012 0.000 0.858 104 R HN 0.296 nan 8.270 nan 0.000 0.435 105 L N 0.399 121.593 121.223 -0.048 0.000 2.056 105 L HA -0.176 4.170 4.340 0.011 0.000 0.207 105 L C 2.402 179.272 176.870 0.001 0.000 1.078 105 L CA 0.707 55.471 54.840 -0.127 0.000 0.749 105 L CB -0.416 41.453 42.059 -0.316 0.000 0.901 105 L HN 0.183 nan 8.230 nan 0.000 0.433 106 L N 0.318 121.565 121.223 0.040 0.000 2.093 106 L HA -0.050 4.296 4.340 0.011 0.000 0.208 106 L C 2.367 179.257 176.870 0.033 0.000 1.085 106 L CA 1.967 56.841 54.840 0.056 0.000 0.755 106 L CB -1.036 41.069 42.059 0.077 0.000 0.904 106 L HN 0.130 nan 8.230 nan 0.000 0.435 107 G N -0.554 108.274 108.800 0.047 0.000 2.476 107 G HA2 -0.346 3.620 3.960 0.011 0.000 0.218 107 G HA3 -0.346 3.620 3.960 0.011 0.000 0.218 107 G C 1.451 176.396 174.900 0.075 0.000 1.164 107 G CA 1.008 46.144 45.100 0.059 0.000 0.768 107 G HN 0.456 nan 8.290 nan 0.000 0.560 108 N N -0.008 118.740 118.700 0.080 0.000 2.300 108 N HA -0.036 4.711 4.740 0.011 0.000 0.179 108 N C 2.309 177.877 175.510 0.096 0.000 1.016 108 N CA 0.716 53.826 53.050 0.100 0.000 0.876 108 N CB -0.242 38.307 38.487 0.104 0.000 0.979 108 N HN 0.200 nan 8.380 nan 0.000 0.432 109 V N 1.213 121.183 119.914 0.094 0.000 2.358 109 V HA -0.140 3.987 4.120 0.011 0.000 0.246 109 V C 2.290 178.389 176.094 0.007 0.000 1.047 109 V CA 0.886 63.226 62.300 0.065 0.000 1.035 109 V CB -0.440 31.433 31.823 0.083 0.000 0.658 109 V HN 0.193 nan 8.190 nan 0.000 0.452 110 L N -0.062 121.155 121.223 -0.011 0.000 2.083 110 L HA -0.099 4.248 4.340 0.011 0.000 0.209 110 L C 2.293 179.132 176.870 -0.051 0.000 1.083 110 L CA 1.796 56.603 54.840 -0.055 0.000 0.752 110 L CB -0.420 41.574 42.059 -0.108 0.000 0.899 110 L HN 0.123 nan 8.230 nan 0.000 0.433 111 V N -1.453 118.472 119.914 0.018 0.000 2.427 111 V HA -0.307 3.820 4.120 0.011 0.000 0.248 111 V C 2.580 178.639 176.094 -0.058 0.000 1.051 111 V CA 1.703 64.026 62.300 0.037 0.000 1.048 111 V CB -0.637 31.307 31.823 0.203 0.000 0.666 111 V HN 0.628 nan 8.190 nan 0.000 0.456 112 C N -0.786 118.507 119.300 -0.012 0.000 2.440 112 C HA -0.088 4.379 4.460 0.011 0.000 0.278 112 C C 2.732 177.682 174.990 -0.066 0.000 1.295 112 C CA 0.795 59.799 59.018 -0.024 0.000 1.738 112 C CB -0.704 27.028 27.740 -0.013 0.000 1.987 112 C HN 0.440 nan 8.230 nan 0.000 0.492 113 V N 0.793 120.657 119.914 -0.082 0.000 2.379 113 V HA -0.171 3.955 4.120 0.011 0.000 0.245 113 V C 2.307 178.330 176.094 -0.119 0.000 1.044 113 V CA 1.668 63.932 62.300 -0.060 0.000 1.036 113 V CB -0.542 31.234 31.823 -0.078 0.000 0.664 113 V HN 0.542 nan 8.190 nan 0.000 0.453 114 L N 0.138 121.203 121.223 -0.264 0.000 2.046 114 L HA -0.156 4.191 4.340 0.011 0.000 0.208 114 L C 2.749 179.320 176.870 -0.499 0.000 1.077 114 L CA 1.608 56.224 54.840 -0.373 0.000 0.747 114 L CB -0.843 40.789 42.059 -0.711 0.000 0.896 114 L HN 0.361 nan 8.230 nan 0.000 0.432 115 A N -1.043 121.377 122.820 -0.667 0.000 1.933 115 A HA -0.283 4.044 4.320 0.011 0.000 0.218 115 A C 2.261 179.842 177.584 -0.006 0.000 1.175 115 A CA 1.740 53.614 52.037 -0.271 0.000 0.628 115 A CB -0.967 18.017 19.000 -0.026 0.000 0.814 115 A HN 0.536 nan 8.150 nan 0.000 0.444 116 H N -2.209 116.793 119.070 -0.113 0.000 2.357 116 H HA -0.192 4.371 4.556 0.011 0.000 0.301 116 H C 2.134 177.395 175.328 -0.112 0.000 1.082 116 H CA 1.988 57.987 56.048 -0.083 0.000 1.342 116 H CB -0.029 29.684 29.762 -0.081 0.000 1.389 116 H HN 0.726 nan 8.280 nan 0.000 0.511 117 H N -0.840 118.030 119.070 -0.333 0.000 2.372 117 H HA -0.031 4.532 4.556 0.011 0.000 0.301 117 H C 1.404 176.373 175.328 -0.599 0.000 1.065 117 H CA 1.768 57.467 56.048 -0.581 0.000 1.364 117 H CB -0.038 29.285 29.762 -0.731 0.000 1.406 117 H HN 0.236 nan 8.280 nan 0.000 0.521 118 F N -0.312 119.613 119.950 -0.041 0.000 2.749 118 F HA 0.216 4.749 4.527 0.011 0.000 0.300 118 F C 1.853 177.655 175.800 0.002 0.000 1.103 118 F CA 0.251 58.246 58.000 -0.009 0.000 1.342 118 F CB 0.490 39.532 39.000 0.071 0.000 1.098 118 F HN 0.463 nan 8.300 nan 0.000 0.586 119 G N 1.977 110.851 108.800 0.123 0.000 2.583 119 G HA2 -0.463 3.504 3.960 0.011 0.000 0.292 119 G HA3 -0.463 3.504 3.960 0.011 0.000 0.292 119 G C 1.078 176.077 174.900 0.166 0.000 1.203 119 G CA 0.612 45.769 45.100 0.095 0.000 0.987 119 G HN 0.453 nan 8.290 nan 0.000 0.554 120 K N 0.956 121.428 120.400 0.120 0.000 2.504 120 K HA 0.194 4.521 4.320 0.011 0.000 0.195 120 K C 1.956 178.633 176.600 0.129 0.000 1.036 120 K CA 1.849 58.203 56.287 0.112 0.000 0.984 120 K CB 0.076 32.618 32.500 0.070 0.000 0.788 120 K HN 0.581 nan 8.250 nan 0.000 0.488 121 E N 0.308 120.608 120.200 0.167 0.000 2.274 121 E HA -0.099 4.257 4.350 0.011 0.000 0.194 121 E C -0.445 176.268 176.600 0.188 0.000 0.996 121 E CA 0.178 56.670 56.400 0.154 0.000 0.840 121 E CB 0.097 29.901 29.700 0.174 0.000 0.772 121 E HN 0.362 nan 8.360 nan 0.000 0.491 122 F N 2.669 122.669 119.950 0.084 0.000 2.605 122 F HA 0.096 4.629 4.527 0.011 0.000 0.352 122 F C 0.127 175.967 175.800 0.067 0.000 1.236 122 F CA -0.325 57.718 58.000 0.071 0.000 1.267 122 F CB -0.284 38.782 39.000 0.110 0.000 1.632 122 F HN -0.194 nan 8.300 nan 0.000 0.639 123 T N 2.078 116.590 114.554 -0.069 0.000 2.868 123 T HA 0.233 4.589 4.350 0.011 0.000 0.292 123 T C -1.586 173.019 174.700 -0.159 0.000 1.028 123 T CA -1.582 60.480 62.100 -0.064 0.000 1.059 123 T CB 1.266 70.111 68.868 -0.039 0.000 0.991 123 T HN 0.168 nan 8.240 nan 0.000 0.531 124 P HA -0.063 nan 4.420 nan 0.000 0.216 124 P C -1.437 175.804 177.300 -0.098 0.000 1.157 124 P CA 1.387 64.443 63.100 -0.074 0.000 0.880 124 P CB -1.232 30.454 31.700 -0.024 0.000 0.791 125 P HA -0.091 nan 4.420 nan 0.000 0.218 125 P C 1.539 178.774 177.300 -0.108 0.000 1.149 125 P CA 1.019 64.074 63.100 -0.075 0.000 0.817 125 P CB -0.409 31.259 31.700 -0.054 0.000 0.785 126 V N -0.238 119.571 119.914 -0.176 0.000 2.453 126 V HA -0.215 3.911 4.120 0.011 0.000 0.247 126 V C 2.713 178.636 176.094 -0.284 0.000 1.048 126 V CA 1.620 63.807 62.300 -0.189 0.000 1.049 126 V CB -1.178 30.507 31.823 -0.230 0.000 0.672 126 V HN 0.169 nan 8.190 nan 0.000 0.457 127 Q N 0.427 119.892 119.800 -0.558 0.000 2.061 127 Q HA -0.239 4.107 4.340 0.011 0.000 0.204 127 Q C 2.292 178.275 176.000 -0.028 0.000 0.984 127 Q CA 2.180 57.747 55.803 -0.394 0.000 0.846 127 Q CB -0.321 28.269 28.738 -0.247 0.000 0.902 127 Q HN 0.596 nan 8.270 nan 0.000 0.421 128 A N 0.876 123.669 122.820 -0.044 0.000 1.917 128 A HA -0.218 4.109 4.320 0.011 0.000 0.219 128 A C 2.292 179.881 177.584 0.008 0.000 1.182 128 A CA 2.087 54.124 52.037 -0.001 0.000 0.633 128 A CB -1.113 17.875 19.000 -0.020 0.000 0.819 128 A HN 0.604 nan 8.150 nan 0.000 0.448 129 A N -1.975 120.834 122.820 -0.019 0.000 1.898 129 A HA -0.039 4.288 4.320 0.011 0.000 0.216 129 A C 2.095 179.644 177.584 -0.059 0.000 1.181 129 A CA 1.492 53.489 52.037 -0.065 0.000 0.620 129 A CB -0.728 18.205 19.000 -0.112 0.000 0.819 129 A HN 0.578 nan 8.150 nan 0.000 0.442 130 Y N 0.219 120.542 120.300 0.039 0.000 2.373 130 Y HA -0.143 4.413 4.550 0.011 0.000 0.293 130 Y C 2.755 178.734 175.900 0.130 0.000 1.129 130 Y CA 1.511 59.693 58.100 0.137 0.000 1.226 130 Y CB 0.073 38.705 38.460 0.288 0.000 1.000 130 Y HN 0.326 nan 8.280 nan 0.000 0.549 131 Q N 0.368 120.306 119.800 0.230 0.000 2.119 131 Q HA -0.163 4.184 4.340 0.011 0.000 0.201 131 Q C 1.901 177.960 176.000 0.099 0.000 0.972 131 Q CA 1.235 57.135 55.803 0.162 0.000 0.847 131 Q CB -0.208 28.601 28.738 0.118 0.000 0.903 131 Q HN 0.510 nan 8.270 nan 0.000 0.433 132 K N 0.029 120.461 120.400 0.052 0.000 2.097 132 K HA -0.052 4.274 4.320 0.011 0.000 0.205 132 K C 2.183 178.785 176.600 0.003 0.000 1.050 132 K CA 0.912 57.209 56.287 0.018 0.000 0.938 132 K CB 0.051 32.543 32.500 -0.013 0.000 0.718 132 K HN -0.030 nan 8.250 nan 0.000 0.442 133 V N 1.329 121.236 119.914 -0.011 0.000 2.307 133 V HA -0.199 3.928 4.120 0.011 0.000 0.245 133 V C 2.325 178.447 176.094 0.046 0.000 1.045 133 V CA 1.804 64.076 62.300 -0.047 0.000 1.024 133 V CB -0.262 31.484 31.823 -0.128 0.000 0.651 133 V HN 0.233 nan 8.190 nan 0.000 0.449 134 V N -1.170 118.846 119.914 0.170 0.000 2.667 134 V HA 0.011 4.137 4.120 0.011 0.000 0.252 134 V C 2.403 178.559 176.094 0.104 0.000 1.065 134 V CA 1.577 64.009 62.300 0.221 0.000 1.083 134 V CB -1.075 30.893 31.823 0.241 0.000 0.692 134 V HN 0.354 nan 8.190 nan 0.000 0.468 135 A N 1.531 124.395 122.820 0.073 0.000 1.930 135 A HA 0.090 4.417 4.320 0.011 0.000 0.217 135 A C 2.367 179.956 177.584 0.008 0.000 1.175 135 A CA 1.847 53.909 52.037 0.041 0.000 0.627 135 A CB -1.421 17.604 19.000 0.041 0.000 0.815 135 A HN 0.668 nan 8.150 nan 0.000 0.443 136 G N -0.578 108.216 108.800 -0.009 0.000 2.421 136 G HA2 -0.102 3.865 3.960 0.011 0.000 0.216 136 G HA3 -0.102 3.865 3.960 0.011 0.000 0.216 136 G C 1.502 176.351 174.900 -0.086 0.000 1.171 136 G CA 1.257 46.333 45.100 -0.040 0.000 0.775 136 G HN 0.308 nan 8.290 nan 0.000 0.543 137 V N 1.516 121.357 119.914 -0.121 0.000 2.358 137 V HA -0.075 4.052 4.120 0.011 0.000 0.246 137 V C 3.319 179.223 176.094 -0.317 0.000 1.047 137 V CA 1.851 63.975 62.300 -0.293 0.000 1.035 137 V CB -0.765 30.898 31.823 -0.268 0.000 0.658 137 V HN 0.472 nan 8.190 nan 0.000 0.452 138 A N 0.064 122.799 122.820 -0.141 0.000 1.883 138 A HA -0.298 4.028 4.320 0.011 0.000 0.217 138 A C 2.182 179.734 177.584 -0.053 0.000 1.186 138 A CA 2.247 54.240 52.037 -0.073 0.000 0.624 138 A CB -0.840 18.192 19.000 0.054 0.000 0.822 138 A HN 0.601 nan 8.150 nan 0.000 0.444 139 N N -0.040 118.637 118.700 -0.037 0.000 2.069 139 N HA -0.174 4.573 4.740 0.011 0.000 0.191 139 N C 1.989 177.497 175.510 -0.004 0.000 1.031 139 N CA 1.494 54.542 53.050 -0.003 0.000 0.852 139 N CB -0.216 38.267 38.487 -0.007 0.000 1.018 139 N HN 0.453 nan 8.380 nan 0.000 0.423 140 A N 1.198 123.973 122.820 -0.075 0.000 1.933 140 A HA -0.054 4.273 4.320 0.011 0.000 0.218 140 A C 2.238 179.802 177.584 -0.035 0.000 1.175 140 A CA 0.829 52.839 52.037 -0.046 0.000 0.628 140 A CB -0.541 18.436 19.000 -0.039 0.000 0.814 140 A HN 0.271 nan 8.150 nan 0.000 0.444 141 L N -1.213 119.866 121.223 -0.239 0.000 2.395 141 L HA -0.029 4.318 4.340 0.011 0.000 0.218 141 L C 2.602 179.505 176.870 0.055 0.000 1.130 141 L CA 0.705 55.360 54.840 -0.308 0.000 0.826 141 L CB -0.183 41.267 42.059 -1.016 0.000 0.941 141 L HN 0.446 nan 8.230 nan 0.000 0.451 142 A N -2.023 120.865 122.820 0.113 0.000 2.251 142 A HA -0.126 4.201 4.320 0.011 0.000 0.209 142 A C 2.015 179.775 177.584 0.294 0.000 1.187 142 A CA 0.170 52.290 52.037 0.140 0.000 0.823 142 A CB -0.655 18.349 19.000 0.008 0.000 0.846 142 A HN 0.424 nan 8.150 nan 0.000 0.486 143 H N 0.269 119.444 119.070 0.175 0.000 2.428 143 H HA 0.099 4.662 4.556 0.011 0.000 0.296 143 H C 0.645 176.082 175.328 0.181 0.000 1.062 143 H CA 1.156 57.288 56.048 0.139 0.000 1.350 143 H CB 0.170 29.985 29.762 0.088 0.000 1.403 143 H HN 0.335 nan 8.280 nan 0.000 0.533 144 K N 0.541 121.062 120.400 0.202 0.000 2.570 144 K HA 0.067 4.393 4.320 0.011 0.000 0.210 144 K C -0.876 175.808 176.600 0.140 0.000 1.048 144 K CA -0.319 55.998 56.287 0.050 0.000 1.167 144 K CB 0.260 32.790 32.500 0.049 0.000 0.892 144 K HN 0.209 nan 8.250 nan 0.000 0.480 145 Y N 1.206 121.568 120.300 0.103 0.000 2.336 145 Y HA 0.002 4.560 4.550 0.012 0.000 0.331 145 Y C 0.948 176.972 175.900 0.207 0.000 1.211 145 Y CA 0.285 58.495 58.100 0.182 0.000 1.346 145 Y CB 0.584 39.126 38.460 0.136 0.000 1.271 145 Y HN 0.306 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.082 56.048 0.056 0.000 1.023 146 H CB 0.000 29.769 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496