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 1sdl_1_B 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 0.000 175.838 176.094 -0.427 0.000 1.182 1 V CA 0.000 62.127 62.300 -0.288 0.000 1.235 1 V CB 0.000 31.738 31.823 -0.142 0.000 1.184 2 H N 4.750 123.802 119.070 -0.030 0.000 2.718 2 H HA 0.723 5.279 4.556 0.000 0.000 0.295 2 H C -0.483 174.822 175.328 -0.038 0.000 1.051 2 H CA -0.516 55.513 56.048 -0.031 0.000 1.260 2 H CB 1.516 31.264 29.762 -0.024 0.000 1.403 2 H HN 0.654 nan 8.280 nan 0.000 0.488 3 L N 3.072 124.321 121.223 0.043 0.000 2.307 3 L HA 0.299 4.640 4.340 0.000 0.000 0.282 3 L C 0.979 177.853 176.870 0.006 0.000 1.051 3 L CA -0.684 54.155 54.840 -0.002 0.000 0.804 3 L CB 1.587 43.615 42.059 -0.051 0.000 1.197 3 L HN 0.670 nan 8.230 nan 0.000 0.431 4 T N -0.353 114.197 114.554 -0.005 0.000 2.698 4 T HA 0.202 4.552 4.350 0.000 0.000 0.295 4 T C -1.907 172.782 174.700 -0.018 0.000 1.007 4 T CA -1.320 60.775 62.100 -0.009 0.000 0.980 4 T CB 0.792 69.652 68.868 -0.013 0.000 1.036 4 T HN 0.342 nan 8.240 nan 0.000 0.526 5 P HA 0.053 nan 4.420 nan 0.000 0.219 5 P C 1.335 178.622 177.300 -0.022 0.000 1.150 5 P CA 0.785 63.873 63.100 -0.019 0.000 0.814 5 P CB 0.037 31.728 31.700 -0.015 0.000 0.787 6 E N -0.134 120.053 120.200 -0.021 0.000 2.072 6 E HA -0.168 4.183 4.350 0.000 0.000 0.191 6 E C 1.957 178.538 176.600 -0.031 0.000 0.985 6 E CA 1.162 57.549 56.400 -0.022 0.000 0.801 6 E CB -0.582 29.106 29.700 -0.020 0.000 0.750 6 E HN 0.368 nan 8.360 nan 0.000 0.452 7 E N 0.375 120.552 120.200 -0.038 0.000 2.051 7 E HA -0.163 4.187 4.350 0.000 0.000 0.192 7 E C 1.922 178.476 176.600 -0.077 0.000 0.991 7 E CA 0.987 57.352 56.400 -0.058 0.000 0.799 7 E CB -0.022 29.643 29.700 -0.058 0.000 0.748 7 E HN 0.136 nan 8.360 nan 0.000 0.449 8 K N 0.346 120.706 120.400 -0.068 0.000 2.113 8 K HA -0.143 4.178 4.320 0.000 0.000 0.208 8 K C 2.414 178.978 176.600 -0.061 0.000 1.047 8 K CA 1.129 57.370 56.287 -0.077 0.000 0.928 8 K CB -0.205 32.260 32.500 -0.057 0.000 0.716 8 K HN -0.059 nan 8.250 nan 0.000 0.446 9 S N 0.238 115.915 115.700 -0.039 0.000 2.355 9 S HA -0.085 4.385 4.470 0.000 0.000 0.222 9 S C 2.023 176.617 174.600 -0.010 0.000 1.031 9 S CA 1.099 59.287 58.200 -0.020 0.000 0.993 9 S CB -0.128 63.063 63.200 -0.015 0.000 0.859 9 S HN 0.423 nan 8.310 nan 0.000 0.453 10 A N 0.751 123.560 122.820 -0.018 0.000 1.902 10 A HA -0.040 4.280 4.320 0.000 0.000 0.217 10 A C 2.276 179.881 177.584 0.035 0.000 1.181 10 A CA 1.648 53.685 52.037 0.000 0.000 0.623 10 A CB -0.966 18.025 19.000 -0.016 0.000 0.818 10 A HN 0.390 nan 8.150 nan 0.000 0.443 11 V N -0.395 119.498 119.914 -0.036 0.000 2.287 11 V HA -0.245 3.875 4.120 0.000 0.000 0.248 11 V C 2.770 178.914 176.094 0.082 0.000 1.053 11 V CA 2.560 64.799 62.300 -0.102 0.000 1.027 11 V CB -1.190 30.420 31.823 -0.354 0.000 0.646 11 V HN 0.608 nan 8.190 nan 0.000 0.447 12 T N 0.119 114.695 114.554 0.038 0.000 2.746 12 T HA -0.142 4.208 4.350 0.000 0.000 0.267 12 T C 2.057 176.832 174.700 0.124 0.000 1.039 12 T CA 1.569 63.722 62.100 0.088 0.000 1.142 12 T CB -0.432 68.455 68.868 0.031 0.000 0.866 12 T HN 0.573 nan 8.240 nan 0.000 0.444 13 A N 0.921 123.788 122.820 0.079 0.000 1.883 13 A HA -0.054 4.267 4.320 0.000 0.000 0.217 13 A C 2.260 179.877 177.584 0.054 0.000 1.186 13 A CA 1.425 53.497 52.037 0.058 0.000 0.624 13 A CB -0.891 18.126 19.000 0.029 0.000 0.822 13 A HN 0.416 nan 8.150 nan 0.000 0.444 14 L N -1.776 119.488 121.223 0.069 0.000 2.072 14 L HA -0.102 4.238 4.340 0.000 0.000 0.205 14 L C 2.385 179.273 176.870 0.031 0.000 1.079 14 L CA 1.328 56.123 54.840 -0.074 0.000 0.752 14 L CB -0.356 41.677 42.059 -0.044 0.000 0.906 14 L HN 0.700 nan 8.230 nan 0.000 0.436 15 W N 0.206 121.548 121.300 0.069 0.000 2.331 15 W HA -0.201 4.459 4.660 -0.000 0.000 0.291 15 W C 1.932 178.500 176.519 0.083 0.000 1.214 15 W CA 1.303 58.716 57.345 0.113 0.000 1.228 15 W CB -0.256 29.300 29.460 0.160 0.000 1.135 15 W HN 0.355 nan 8.180 nan 0.000 0.537 16 G N 0.453 109.339 108.800 0.144 0.000 2.448 16 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 16 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 16 G C 1.385 176.296 174.900 0.019 0.000 1.127 16 G CA 0.703 45.845 45.100 0.069 0.000 0.766 16 G HN 0.267 nan 8.290 nan 0.000 0.552 17 K N -0.215 120.206 120.400 0.035 0.000 2.374 17 K HA 0.267 4.588 4.320 0.000 0.000 0.196 17 K C 0.103 176.801 176.600 0.162 0.000 1.023 17 K CA -0.348 56.012 56.287 0.122 0.000 1.103 17 K CB 1.111 33.753 32.500 0.238 0.000 0.848 17 K HN 0.093 nan 8.250 nan 0.000 0.528 18 V N 3.129 123.036 119.914 -0.012 0.000 2.508 18 V HA -0.027 4.093 4.120 0.000 0.000 0.281 18 V C 0.140 176.106 176.094 -0.214 0.000 1.041 18 V CA -0.584 61.622 62.300 -0.157 0.000 1.016 18 V CB 0.607 32.039 31.823 -0.652 0.000 0.984 18 V HN 0.290 nan 8.190 nan 0.000 0.478 19 N N 5.233 123.825 118.700 -0.180 0.000 2.402 19 N HA 0.063 4.803 4.740 0.000 0.000 0.259 19 N C 0.734 176.140 175.510 -0.174 0.000 1.167 19 N CA -0.075 52.890 53.050 -0.141 0.000 0.949 19 N CB 1.357 39.791 38.487 -0.088 0.000 1.212 19 N HN 0.368 nan 8.380 nan 0.000 0.493 20 V N 2.063 121.889 119.914 -0.146 0.000 2.867 20 V HA -0.153 3.967 4.120 0.000 0.000 0.260 20 V C 1.183 177.239 176.094 -0.063 0.000 1.099 20 V CA 1.462 63.696 62.300 -0.110 0.000 1.122 20 V CB -0.421 31.368 31.823 -0.058 0.000 0.708 20 V HN 0.610 nan 8.190 nan 0.000 0.490 21 D N -0.339 120.029 120.400 -0.054 0.000 2.240 21 D HA -0.052 4.589 4.640 0.000 0.000 0.206 21 D C 2.053 178.332 176.300 -0.035 0.000 0.963 21 D CA 0.623 54.605 54.000 -0.030 0.000 0.863 21 D CB 0.279 41.066 40.800 -0.021 0.000 0.973 21 D HN 0.372 nan 8.370 nan 0.000 0.501 22 E N 0.517 120.682 120.200 -0.058 0.000 2.110 22 E HA 0.021 4.371 4.350 0.000 0.000 0.193 22 E C 2.457 178.996 176.600 -0.102 0.000 0.950 22 E CA 0.062 56.429 56.400 -0.055 0.000 0.840 22 E CB -0.483 29.203 29.700 -0.024 0.000 0.809 22 E HN -0.054 nan 8.360 nan 0.000 0.465 23 V N 1.066 120.858 119.914 -0.203 0.000 2.282 23 V HA -0.267 3.854 4.120 0.000 0.000 0.249 23 V C 2.247 178.244 176.094 -0.161 0.000 1.057 23 V CA 2.233 64.363 62.300 -0.285 0.000 1.032 23 V CB -1.110 30.468 31.823 -0.409 0.000 0.645 23 V HN 0.392 nan 8.190 nan 0.000 0.447 24 G N -0.388 108.355 108.800 -0.096 0.000 2.418 24 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 24 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 24 G C 1.601 176.488 174.900 -0.022 0.000 1.158 24 G CA 0.905 45.985 45.100 -0.033 0.000 0.771 24 G HN 0.605 nan 8.290 nan 0.000 0.545 25 G N 0.283 109.069 108.800 -0.022 0.000 2.408 25 G HA2 -0.095 3.865 3.960 0.000 0.000 0.217 25 G HA3 -0.095 3.865 3.960 0.000 0.000 0.217 25 G C 1.577 176.462 174.900 -0.025 0.000 1.150 25 G CA 1.045 46.141 45.100 -0.007 0.000 0.776 25 G HN 0.502 nan 8.290 nan 0.000 0.542 26 E N 0.221 120.397 120.200 -0.041 0.000 2.051 26 E HA -0.009 4.341 4.350 0.000 0.000 0.192 26 E C 2.915 179.481 176.600 -0.057 0.000 0.991 26 E CA 0.863 57.238 56.400 -0.041 0.000 0.799 26 E CB -0.143 29.537 29.700 -0.033 0.000 0.748 26 E HN 0.380 nan 8.360 nan 0.000 0.449 27 A N 0.831 123.609 122.820 -0.070 0.000 1.877 27 A HA -0.173 4.147 4.320 0.000 0.000 0.216 27 A C 2.139 179.700 177.584 -0.038 0.000 1.186 27 A CA 1.151 53.150 52.037 -0.063 0.000 0.620 27 A CB -0.641 18.311 19.000 -0.081 0.000 0.822 27 A HN 0.273 nan 8.150 nan 0.000 0.443 28 L N 0.124 121.328 121.223 -0.030 0.000 2.046 28 L HA -0.021 4.320 4.340 0.000 0.000 0.208 28 L C 2.408 179.221 176.870 -0.095 0.000 1.077 28 L CA 2.337 57.149 54.840 -0.046 0.000 0.747 28 L CB -1.017 41.023 42.059 -0.033 0.000 0.896 28 L HN 0.313 nan 8.230 nan 0.000 0.432 29 G N -0.855 107.900 108.800 -0.076 0.000 2.446 29 G HA2 -0.276 3.685 3.960 0.000 0.000 0.217 29 G HA3 -0.276 3.685 3.960 0.000 0.000 0.217 29 G C 1.764 176.610 174.900 -0.090 0.000 1.168 29 G CA 0.813 45.864 45.100 -0.082 0.000 0.771 29 G HN 0.385 nan 8.290 nan 0.000 0.551 30 R N -0.562 119.889 120.500 -0.082 0.000 2.120 30 R HA 0.020 4.360 4.340 0.000 0.000 0.234 30 R C 2.508 178.744 176.300 -0.108 0.000 1.123 30 R CA 0.994 57.033 56.100 -0.103 0.000 0.975 30 R CB -0.440 29.802 30.300 -0.098 0.000 0.866 30 R HN 0.388 nan 8.270 nan 0.000 0.446 31 L N 1.119 122.313 121.223 -0.049 0.000 2.012 31 L HA -0.172 4.168 4.340 0.000 0.000 0.210 31 L C 1.909 178.740 176.870 -0.064 0.000 1.073 31 L CA 1.694 56.549 54.840 0.025 0.000 0.748 31 L CB -0.253 41.839 42.059 0.054 0.000 0.891 31 L HN 0.123 nan 8.230 nan 0.000 0.431 32 L N -1.762 119.395 121.223 -0.111 0.000 2.131 32 L HA -0.177 4.164 4.340 0.000 0.000 0.210 32 L C 2.347 179.130 176.870 -0.145 0.000 1.092 32 L CA 0.852 55.616 54.840 -0.127 0.000 0.759 32 L CB -0.748 41.227 42.059 -0.139 0.000 0.903 32 L HN 0.153 nan 8.230 nan 0.000 0.435 33 V N -0.919 118.902 119.914 -0.155 0.000 2.346 33 V HA -0.152 3.968 4.120 0.000 0.000 0.244 33 V C 2.345 178.293 176.094 -0.242 0.000 1.037 33 V CA 1.162 63.366 62.300 -0.160 0.000 1.029 33 V CB 0.106 31.848 31.823 -0.135 0.000 0.663 33 V HN 0.162 nan 8.190 nan 0.000 0.454 34 V N -1.430 118.264 119.914 -0.368 0.000 2.453 34 V HA -0.116 4.004 4.120 0.000 0.000 0.247 34 V C 0.799 176.392 176.094 -0.835 0.000 1.048 34 V CA 1.306 63.228 62.300 -0.630 0.000 1.049 34 V CB -0.572 30.747 31.823 -0.841 0.000 0.672 34 V HN 0.602 nan 8.190 nan 0.000 0.457 35 Y N -0.031 120.029 120.300 -0.401 0.000 2.837 35 Y HA 0.399 4.949 4.550 0.000 0.000 0.356 35 Y C -1.709 173.611 175.900 -0.967 0.000 1.035 35 Y CA -3.301 54.232 58.100 -0.945 0.000 1.165 35 Y CB 0.170 37.989 38.460 -1.068 0.000 1.147 35 Y HN 0.172 nan 8.280 nan 0.000 0.628 36 P HA -0.221 nan 4.420 nan 0.000 0.217 36 P C 1.280 178.556 177.300 -0.039 0.000 1.148 36 P CA 1.815 64.827 63.100 -0.147 0.000 0.834 36 P CB -0.075 31.628 31.700 0.006 0.000 0.783 37 W N 0.612 121.991 121.300 0.131 0.000 2.421 37 W HA -0.109 4.551 4.660 0.000 0.000 0.270 37 W C 1.644 178.270 176.519 0.178 0.000 1.233 37 W CA 1.532 58.946 57.345 0.114 0.000 1.226 37 W CB -2.594 26.928 29.460 0.103 0.000 1.121 37 W HN -0.031 nan 8.180 nan 0.000 0.579 38 T N -1.499 112.950 114.554 -0.176 0.000 3.007 38 T HA -0.187 4.164 4.350 0.000 0.000 0.270 38 T C 1.518 176.425 174.700 0.345 0.000 1.107 38 T CA 1.519 63.732 62.100 0.188 0.000 1.118 38 T CB -0.560 68.331 68.868 0.039 0.000 0.889 38 T HN 0.476 nan 8.240 nan 0.000 0.506 39 Q N 0.723 120.624 119.800 0.169 0.000 2.226 39 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 39 Q C 2.464 178.549 176.000 0.143 0.000 0.975 39 Q CA 1.159 57.066 55.803 0.174 0.000 0.866 39 Q CB -0.311 28.474 28.738 0.079 0.000 0.915 39 Q HN 0.654 nan 8.270 nan 0.000 0.440 40 R N 0.473 121.001 120.500 0.047 0.000 2.117 40 R HA -0.182 4.158 4.340 0.000 0.000 0.243 40 R C 1.316 177.451 176.300 -0.276 0.000 1.143 40 R CA 1.521 57.526 56.100 -0.158 0.000 0.968 40 R CB -0.200 29.920 30.300 -0.300 0.000 0.863 40 R HN 0.179 nan 8.270 nan 0.000 0.444 41 F N -0.882 119.025 119.950 -0.071 0.000 2.661 41 F HA 0.087 4.614 4.527 0.001 0.000 0.298 41 F C 0.618 175.981 175.800 -0.727 0.000 1.137 41 F CA 0.566 58.349 58.000 -0.361 0.000 1.454 41 F CB 0.315 39.042 39.000 -0.455 0.000 1.103 41 F HN -0.041 nan 8.300 nan 0.000 0.577 42 F N -0.962 118.922 119.950 -0.109 0.000 2.805 42 F HA 0.217 4.744 4.527 0.001 0.000 0.317 42 F C 1.482 177.180 175.800 -0.171 0.000 1.146 42 F CA -0.569 57.189 58.000 -0.403 0.000 1.265 42 F CB -0.442 38.235 39.000 -0.539 0.000 0.992 42 F HN -0.119 nan 8.300 nan 0.000 0.511 43 E N 0.369 120.593 120.200 0.040 0.000 2.209 43 E HA -0.193 4.157 4.350 0.000 0.000 0.196 43 E C 1.963 178.642 176.600 0.133 0.000 0.993 43 E CA 1.647 58.092 56.400 0.074 0.000 0.819 43 E CB 0.069 29.780 29.700 0.018 0.000 0.745 43 E HN 0.330 nan 8.360 nan 0.000 0.477 44 S N -0.637 115.173 115.700 0.183 0.000 2.634 44 S HA 0.056 4.526 4.470 0.000 0.000 0.221 44 S C 0.992 175.807 174.600 0.358 0.000 0.952 44 S CA -0.339 57.992 58.200 0.218 0.000 0.930 44 S CB -0.037 63.268 63.200 0.175 0.000 0.780 44 S HN 0.067 nan 8.310 nan 0.000 0.498 45 F N 2.843 122.850 119.950 0.095 0.000 2.811 45 F HA 0.429 4.956 4.527 0.000 0.000 0.301 45 F C 1.770 177.608 175.800 0.062 0.000 1.151 45 F CA -0.166 57.891 58.000 0.096 0.000 1.412 45 F CB -0.410 38.676 39.000 0.145 0.000 1.113 45 F HN 0.548 nan 8.300 nan 0.000 0.579 46 G N -0.192 108.734 108.800 0.211 0.000 2.396 46 G HA2 -0.175 3.786 3.960 0.000 0.000 0.254 46 G HA3 -0.175 3.786 3.960 0.000 0.000 0.254 46 G C -1.192 173.771 174.900 0.105 0.000 1.248 46 G CA -0.746 44.426 45.100 0.120 0.000 1.033 46 G HN 0.019 nan 8.290 nan 0.000 0.502 47 D N 0.629 121.072 120.400 0.071 0.000 2.382 47 D HA 0.409 5.049 4.640 0.000 0.000 0.259 47 D C 1.323 177.657 176.300 0.057 0.000 1.224 47 D CA 0.177 54.210 54.000 0.054 0.000 0.894 47 D CB 0.275 41.096 40.800 0.035 0.000 1.127 47 D HN 0.441 nan 8.370 nan 0.000 0.487 48 L N 2.902 124.156 121.223 0.053 0.000 3.122 48 L HA 0.060 4.401 4.340 0.000 0.000 0.274 48 L C 1.907 178.789 176.870 0.020 0.000 1.222 48 L CA -0.108 54.756 54.840 0.040 0.000 1.028 48 L CB 0.158 42.249 42.059 0.053 0.000 1.386 48 L HN 0.356 nan 8.230 nan 0.000 0.578 49 S N -1.036 114.675 115.700 0.019 0.000 2.474 49 S HA -0.046 4.424 4.470 0.000 0.000 0.235 49 S C 0.998 175.599 174.600 0.002 0.000 0.997 49 S CA 0.818 59.025 58.200 0.012 0.000 0.949 49 S CB -0.465 62.744 63.200 0.014 0.000 0.766 49 S HN 0.499 nan 8.310 nan 0.000 0.517 50 T N -3.699 110.854 114.554 -0.002 0.000 2.864 50 T HA 0.586 4.936 4.350 0.000 0.000 0.299 50 T C -2.789 171.900 174.700 -0.019 0.000 1.166 50 T CA -1.728 60.365 62.100 -0.011 0.000 1.007 50 T CB 1.472 70.335 68.868 -0.008 0.000 1.219 50 T HN -0.227 nan 8.240 nan 0.000 0.506 51 P HA -0.048 nan 4.420 nan 0.000 0.216 51 P C 0.871 178.154 177.300 -0.029 0.000 1.153 51 P CA 1.150 64.228 63.100 -0.038 0.000 0.858 51 P CB -0.014 31.659 31.700 -0.046 0.000 0.789 52 D N -1.051 119.337 120.400 -0.020 0.000 2.178 52 D HA -0.056 4.584 4.640 0.000 0.000 0.202 52 D C 1.990 178.285 176.300 -0.008 0.000 0.974 52 D CA 1.260 55.251 54.000 -0.015 0.000 0.841 52 D CB -0.683 40.110 40.800 -0.012 0.000 0.953 52 D HN 0.055 nan 8.370 nan 0.000 0.478 53 A N 0.484 123.301 122.820 -0.005 0.000 1.902 53 A HA -0.128 4.192 4.320 0.000 0.000 0.217 53 A C 2.485 180.074 177.584 0.009 0.000 1.181 53 A CA 1.180 53.220 52.037 0.005 0.000 0.623 53 A CB -0.688 18.317 19.000 0.009 0.000 0.818 53 A HN 0.137 nan 8.150 nan 0.000 0.443 54 V N 0.183 120.097 119.914 -0.001 0.000 2.270 54 V HA -0.265 3.855 4.120 0.000 0.000 0.245 54 V C 2.711 178.801 176.094 -0.007 0.000 1.043 54 V CA 2.000 64.298 62.300 -0.004 0.000 1.014 54 V CB -0.686 31.119 31.823 -0.030 0.000 0.645 54 V HN 0.507 nan 8.190 nan 0.000 0.447 55 M N 0.588 120.178 119.600 -0.017 0.000 2.159 55 M HA -0.058 4.422 4.480 0.000 0.000 0.263 55 M C 2.115 178.413 176.300 -0.003 0.000 1.063 55 M CA 2.086 57.377 55.300 -0.016 0.000 1.110 55 M CB -1.544 31.043 32.600 -0.021 0.000 1.374 55 M HN 0.463 nan 8.290 nan 0.000 0.411 56 G N 0.231 109.031 108.800 -0.000 0.000 3.042 56 G HA2 -0.080 3.880 3.960 0.000 0.000 0.212 56 G HA3 -0.080 3.880 3.960 0.000 0.000 0.212 56 G C 0.566 175.472 174.900 0.009 0.000 1.166 56 G CA -0.275 44.826 45.100 0.003 0.000 0.767 56 G HN 0.396 nan 8.290 nan 0.000 0.546 57 N N 1.565 120.276 118.700 0.019 0.000 2.434 57 N HA 0.060 4.800 4.740 0.000 0.000 0.268 57 N C -1.159 174.367 175.510 0.027 0.000 1.256 57 N CA -1.420 51.648 53.050 0.031 0.000 0.914 57 N CB 1.843 40.366 38.487 0.060 0.000 1.088 57 N HN -0.051 nan 8.380 nan 0.000 0.478 58 P HA -0.161 nan 4.420 nan 0.000 0.216 58 P C 0.699 177.989 177.300 -0.016 0.000 1.150 58 P CA 1.655 64.752 63.100 -0.005 0.000 0.843 58 P CB 0.350 32.038 31.700 -0.019 0.000 0.787 59 K N -0.697 119.669 120.400 -0.057 0.000 2.103 59 K HA -0.022 4.298 4.320 0.000 0.000 0.204 59 K C 2.092 178.738 176.600 0.078 0.000 1.052 59 K CA 0.842 57.026 56.287 -0.172 0.000 0.945 59 K CB -0.649 31.492 32.500 -0.598 0.000 0.722 59 K HN -0.012 nan 8.250 nan 0.000 0.443 60 V N 2.084 122.118 119.914 0.199 0.000 2.295 60 V HA -0.268 3.852 4.120 0.000 0.000 0.246 60 V C 2.041 178.229 176.094 0.157 0.000 1.049 60 V CA 1.747 64.185 62.300 0.230 0.000 1.024 60 V CB -0.367 31.517 31.823 0.102 0.000 0.648 60 V HN 0.281 nan 8.190 nan 0.000 0.447 61 K N 0.315 120.768 120.400 0.088 0.000 2.032 61 K HA -0.195 4.125 4.320 0.000 0.000 0.209 61 K C 2.308 178.952 176.600 0.074 0.000 1.048 61 K CA 1.698 58.020 56.287 0.057 0.000 0.927 61 K CB -0.521 31.997 32.500 0.029 0.000 0.712 61 K HN 0.475 nan 8.250 nan 0.000 0.441 62 A N 0.859 123.729 122.820 0.084 0.000 1.877 62 A HA -0.233 4.087 4.320 0.000 0.000 0.216 62 A C 1.993 179.669 177.584 0.154 0.000 1.186 62 A CA 1.907 53.998 52.037 0.090 0.000 0.620 62 A CB -0.793 18.244 19.000 0.060 0.000 0.822 62 A HN 0.382 nan 8.150 nan 0.000 0.443 63 H N -0.361 118.799 119.070 0.150 0.000 2.387 63 H HA -0.004 4.552 4.556 0.001 0.000 0.299 63 H C 2.167 177.604 175.328 0.181 0.000 1.090 63 H CA 1.595 57.783 56.048 0.233 0.000 1.332 63 H CB -0.527 29.504 29.762 0.448 0.000 1.386 63 H HN 0.361 nan 8.280 nan 0.000 0.516 64 G N 0.228 109.083 108.800 0.091 0.000 2.442 64 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 64 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 64 G C 1.725 176.634 174.900 0.016 0.000 1.141 64 G CA 0.774 45.893 45.100 0.031 0.000 0.763 64 G HN 0.387 nan 8.290 nan 0.000 0.554 65 K N 0.329 120.742 120.400 0.023 0.000 2.057 65 K HA -0.053 4.268 4.320 0.000 0.000 0.207 65 K C 2.557 179.182 176.600 0.042 0.000 1.049 65 K CA 1.172 57.478 56.287 0.032 0.000 0.931 65 K CB -0.092 32.428 32.500 0.033 0.000 0.714 65 K HN 0.223 nan 8.250 nan 0.000 0.440 66 K N 0.119 120.517 120.400 -0.002 0.000 2.057 66 K HA -0.096 4.225 4.320 0.000 0.000 0.206 66 K C 2.022 178.644 176.600 0.038 0.000 1.050 66 K CA 1.239 57.529 56.287 0.005 0.000 0.935 66 K CB -0.122 32.348 32.500 -0.051 0.000 0.715 66 K HN -0.031 nan 8.250 nan 0.000 0.439 67 V N 2.340 122.244 119.914 -0.017 0.000 2.287 67 V HA -0.256 3.864 4.120 0.000 0.000 0.248 67 V C 2.294 178.566 176.094 0.297 0.000 1.053 67 V CA 1.551 63.923 62.300 0.121 0.000 1.027 67 V CB -0.407 31.486 31.823 0.117 0.000 0.646 67 V HN 0.357 nan 8.190 nan 0.000 0.447 68 L N 0.174 121.545 121.223 0.245 0.000 2.141 68 L HA -0.091 4.249 4.340 0.000 0.000 0.209 68 L C 2.481 179.585 176.870 0.389 0.000 1.094 68 L CA 1.864 56.910 54.840 0.344 0.000 0.763 68 L CB -1.126 41.043 42.059 0.183 0.000 0.908 68 L HN 0.499 nan 8.230 nan 0.000 0.437 69 G N -0.649 108.302 108.800 0.253 0.000 2.418 69 G HA2 -0.285 3.676 3.960 0.000 0.000 0.217 69 G HA3 -0.285 3.676 3.960 0.000 0.000 0.217 69 G C 1.707 176.749 174.900 0.238 0.000 1.158 69 G CA 0.799 46.032 45.100 0.222 0.000 0.771 69 G HN 0.511 nan 8.290 nan 0.000 0.545 70 A N 0.216 123.175 122.820 0.231 0.000 1.933 70 A HA 0.123 4.443 4.320 0.000 0.000 0.218 70 A C 2.175 179.916 177.584 0.262 0.000 1.175 70 A CA 1.292 53.465 52.037 0.226 0.000 0.628 70 A CB -0.525 18.608 19.000 0.222 0.000 0.814 70 A HN 0.297 nan 8.150 nan 0.000 0.444 71 F N 0.629 120.721 119.950 0.237 0.000 2.134 71 F HA -0.151 4.376 4.527 0.000 0.000 0.299 71 F C 2.859 178.698 175.800 0.065 0.000 1.097 71 F CA 1.756 59.849 58.000 0.155 0.000 1.264 71 F CB -0.346 38.729 39.000 0.125 0.000 1.001 71 F HN 0.148 nan 8.300 nan 0.000 0.479 72 S N -0.327 115.605 115.700 0.386 0.000 2.370 72 S HA -0.264 4.207 4.470 0.000 0.000 0.226 72 S C 1.629 176.294 174.600 0.109 0.000 1.033 72 S CA 1.755 60.123 58.200 0.280 0.000 1.011 72 S CB -0.504 62.967 63.200 0.452 0.000 0.852 72 S HN 0.369 nan 8.310 nan 0.000 0.457 73 D N 0.613 121.089 120.400 0.127 0.000 2.123 73 D HA -0.052 4.588 4.640 0.000 0.000 0.196 73 D C 2.094 178.431 176.300 0.062 0.000 0.992 73 D CA 1.317 55.361 54.000 0.074 0.000 0.833 73 D CB -0.555 40.233 40.800 -0.020 0.000 0.954 73 D HN 0.401 nan 8.370 nan 0.000 0.455 74 G N 0.133 108.969 108.800 0.061 0.000 2.418 74 G HA2 -0.219 3.742 3.960 0.000 0.000 0.217 74 G HA3 -0.219 3.742 3.960 0.000 0.000 0.217 74 G C 1.652 176.556 174.900 0.007 0.000 1.158 74 G CA 0.343 45.516 45.100 0.121 0.000 0.771 74 G HN 0.265 nan 8.290 nan 0.000 0.545 75 L N 0.591 121.759 121.223 -0.093 0.000 2.042 75 L HA -0.117 4.223 4.340 0.000 0.000 0.210 75 L C 3.223 179.972 176.870 -0.202 0.000 1.076 75 L CA 1.146 55.859 54.840 -0.213 0.000 0.749 75 L CB -0.320 41.484 42.059 -0.424 0.000 0.893 75 L HN 0.341 nan 8.230 nan 0.000 0.432 76 A N -2.042 120.639 122.820 -0.232 0.000 2.235 76 A HA -0.074 4.247 4.320 0.000 0.000 0.208 76 A C 0.804 177.898 177.584 -0.815 0.000 1.172 76 A CA 0.601 52.381 52.037 -0.428 0.000 0.786 76 A CB -0.352 18.384 19.000 -0.441 0.000 0.804 76 A HN 0.515 nan 8.150 nan 0.000 0.479 77 H N -0.860 118.152 119.070 -0.097 0.000 2.901 77 H HA 0.236 4.793 4.556 0.001 0.000 0.227 77 H C 0.628 175.902 175.328 -0.090 0.000 1.390 77 H CA -0.365 55.623 56.048 -0.100 0.000 1.120 77 H CB -0.169 29.511 29.762 -0.137 0.000 2.131 77 H HN 0.273 nan 8.280 nan 0.000 0.549 78 L N 0.750 121.949 121.223 -0.039 0.000 2.129 78 L HA -0.212 4.128 4.340 0.000 0.000 0.212 78 L C 1.986 178.833 176.870 -0.039 0.000 1.087 78 L CA 1.742 56.554 54.840 -0.045 0.000 0.757 78 L CB -0.089 41.919 42.059 -0.084 0.000 0.896 78 L HN 0.353 nan 8.230 nan 0.000 0.434 79 D N -2.161 118.224 120.400 -0.026 0.000 2.340 79 D HA -0.114 4.526 4.640 0.000 0.000 0.220 79 D C 0.808 177.094 176.300 -0.023 0.000 1.039 79 D CA 0.315 54.298 54.000 -0.029 0.000 0.866 79 D CB -0.239 40.548 40.800 -0.022 0.000 0.913 79 D HN 0.184 nan 8.370 nan 0.000 0.523 80 N N -0.081 118.615 118.700 -0.008 0.000 2.622 80 N HA 0.054 4.794 4.740 0.000 0.000 0.293 80 N C 0.573 176.050 175.510 -0.054 0.000 1.788 80 N CA -0.272 52.756 53.050 -0.037 0.000 0.860 80 N CB -0.012 38.446 38.487 -0.048 0.000 1.388 80 N HN -0.127 nan 8.380 nan 0.000 0.496 81 L N 0.974 122.188 121.223 -0.015 0.000 2.012 81 L HA -0.047 4.293 4.340 0.000 0.000 0.210 81 L C 1.998 178.910 176.870 0.070 0.000 1.073 81 L CA 1.780 56.657 54.840 0.062 0.000 0.748 81 L CB -0.375 41.734 42.059 0.083 0.000 0.891 81 L HN 0.306 nan 8.230 nan 0.000 0.431 82 K N -1.224 119.169 120.400 -0.013 0.000 2.097 82 K HA -0.121 4.199 4.320 0.000 0.000 0.206 82 K C 1.990 178.572 176.600 -0.029 0.000 1.049 82 K CA 1.262 57.523 56.287 -0.044 0.000 0.933 82 K CB -0.570 31.795 32.500 -0.225 0.000 0.717 82 K HN 0.489 nan 8.250 nan 0.000 0.442 83 G N 0.680 109.434 108.800 -0.076 0.000 2.402 83 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 83 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 83 G C 1.489 176.294 174.900 -0.159 0.000 1.162 83 G CA 1.048 46.092 45.100 -0.094 0.000 0.777 83 G HN 0.203 nan 8.290 nan 0.000 0.539 84 T N 0.902 115.298 114.554 -0.264 0.000 2.788 84 T HA -0.054 4.297 4.350 0.000 0.000 0.268 84 T C 1.507 175.867 174.700 -0.567 0.000 1.044 84 T CA 0.847 62.643 62.100 -0.506 0.000 1.139 84 T CB -0.257 68.192 68.868 -0.698 0.000 0.867 84 T HN 0.249 nan 8.240 nan 0.000 0.454 85 F N 0.639 120.530 119.950 -0.097 0.000 2.641 85 F HA 0.548 5.075 4.527 0.000 0.000 0.302 85 F C 1.954 177.731 175.800 -0.038 0.000 1.098 85 F CA -0.777 57.167 58.000 -0.094 0.000 1.318 85 F CB -0.573 38.334 39.000 -0.154 0.000 1.035 85 F HN 0.069 nan 8.300 nan 0.000 0.551 86 A N 0.467 123.344 122.820 0.094 0.000 1.873 86 A HA -0.292 4.028 4.320 0.000 0.000 0.218 86 A C 2.475 180.104 177.584 0.075 0.000 1.193 86 A CA 2.781 54.882 52.037 0.107 0.000 0.629 86 A CB -1.290 17.753 19.000 0.073 0.000 0.826 86 A HN 0.407 nan 8.150 nan 0.000 0.447 87 T N -2.918 111.661 114.554 0.042 0.000 2.904 87 T HA -0.035 4.316 4.350 0.000 0.000 0.267 87 T C 1.698 176.441 174.700 0.072 0.000 1.059 87 T CA 1.389 63.511 62.100 0.037 0.000 1.137 87 T CB -0.315 68.561 68.868 0.013 0.000 0.879 87 T HN 0.066 nan 8.240 nan 0.000 0.467 88 L N 1.656 122.951 121.223 0.120 0.000 2.093 88 L HA 0.120 4.460 4.340 0.000 0.000 0.208 88 L C 2.958 179.966 176.870 0.230 0.000 1.085 88 L CA 1.406 56.365 54.840 0.198 0.000 0.755 88 L CB -1.384 40.817 42.059 0.236 0.000 0.904 88 L HN 0.427 nan 8.230 nan 0.000 0.435 89 S N -0.931 114.854 115.700 0.141 0.000 2.348 89 S HA -0.233 4.237 4.470 0.000 0.000 0.221 89 S C 2.027 176.682 174.600 0.092 0.000 1.033 89 S CA 1.587 59.870 58.200 0.139 0.000 1.010 89 S CB -0.137 63.148 63.200 0.141 0.000 0.891 89 S HN 0.510 nan 8.310 nan 0.000 0.442 90 E N -0.074 120.140 120.200 0.023 0.000 2.077 90 E HA -0.164 4.186 4.350 0.000 0.000 0.193 90 E C 2.103 178.665 176.600 -0.064 0.000 0.989 90 E CA 1.300 57.665 56.400 -0.058 0.000 0.800 90 E CB -0.235 29.439 29.700 -0.044 0.000 0.746 90 E HN 0.470 nan 8.360 nan 0.000 0.452 91 L N 0.321 121.541 121.223 -0.006 0.000 2.017 91 L HA -0.198 4.142 4.340 0.000 0.000 0.208 91 L C 1.887 178.692 176.870 -0.107 0.000 1.073 91 L CA 2.058 56.861 54.840 -0.061 0.000 0.745 91 L CB -0.438 41.592 42.059 -0.048 0.000 0.894 91 L HN 0.142 nan 8.230 nan 0.000 0.432 92 H N -2.123 116.954 119.070 0.013 0.000 2.457 92 H HA -0.112 4.444 4.556 0.001 0.000 0.294 92 H C 2.278 177.633 175.328 0.044 0.000 1.064 92 H CA 1.537 57.648 56.048 0.104 0.000 1.330 92 H CB -0.330 29.635 29.762 0.338 0.000 1.395 92 H HN 0.570 nan 8.280 nan 0.000 0.541 93 C N 0.202 119.443 119.300 -0.098 0.000 2.668 93 C HA -0.056 4.404 4.460 0.000 0.000 0.283 93 C C 2.213 176.970 174.990 -0.390 0.000 1.317 93 C CA 0.722 59.411 59.018 -0.549 0.000 1.696 93 C CB -0.371 26.659 27.740 -1.184 0.000 2.138 93 C HN 0.540 nan 8.230 nan 0.000 0.520 94 D N 0.527 120.731 120.400 -0.326 0.000 2.123 94 D HA -0.081 4.559 4.640 0.000 0.000 0.200 94 D C 2.062 178.134 176.300 -0.379 0.000 0.976 94 D CA 1.334 55.178 54.000 -0.260 0.000 0.831 94 D CB -0.271 40.436 40.800 -0.155 0.000 0.974 94 D HN 0.463 nan 8.370 nan 0.000 0.469 95 K N -0.050 120.134 120.400 -0.361 0.000 2.141 95 K HA 0.192 4.512 4.320 0.000 0.000 0.202 95 K C 2.165 178.494 176.600 -0.453 0.000 1.045 95 K CA 0.282 56.376 56.287 -0.322 0.000 0.971 95 K CB 0.076 32.471 32.500 -0.175 0.000 0.795 95 K HN 0.017 nan 8.250 nan 0.000 0.459 96 L N -0.326 120.666 121.223 -0.386 0.000 2.416 96 L HA 0.101 4.441 4.340 0.000 0.000 0.216 96 L C -0.243 176.637 176.870 0.017 0.000 1.098 96 L CA 0.074 54.813 54.840 -0.169 0.000 0.840 96 L CB -0.364 41.597 42.059 -0.163 0.000 0.981 96 L HN 0.380 nan 8.230 nan 0.000 0.462 97 H N -1.013 118.133 119.070 0.127 0.000 2.770 97 H HA -0.101 4.455 4.556 0.001 0.000 0.309 97 H C -0.189 175.295 175.328 0.259 0.000 1.206 97 H CA 0.140 56.295 56.048 0.177 0.000 1.147 97 H CB -2.177 27.681 29.762 0.160 0.000 1.422 97 H HN 0.101 nan 8.280 nan 0.000 0.420 98 V N 1.346 121.379 119.914 0.200 0.000 2.488 98 V HA 0.025 4.146 4.120 0.000 0.000 0.277 98 V C 1.230 177.308 176.094 -0.027 0.000 1.046 98 V CA -0.304 61.957 62.300 -0.065 0.000 0.986 98 V CB 1.836 33.515 31.823 -0.240 0.000 0.989 98 V HN 0.313 nan 8.190 nan 0.000 0.475 99 D N 7.039 127.397 120.400 -0.070 0.000 2.424 99 D HA 0.084 4.724 4.640 0.000 0.000 0.244 99 D C -1.600 174.334 176.300 -0.610 0.000 1.134 99 D CA -1.322 52.562 54.000 -0.193 0.000 0.881 99 D CB 2.099 42.846 40.800 -0.088 0.000 1.191 99 D HN 0.261 nan 8.370 nan 0.000 0.445 100 P HA -0.101 nan 4.420 nan 0.000 0.228 100 P C 0.894 177.815 177.300 -0.632 0.000 1.151 100 P CA 0.667 63.120 63.100 -1.078 0.000 0.770 100 P CB 0.302 31.590 31.700 -0.687 0.000 0.786 101 E N 0.985 120.959 120.200 -0.377 0.000 2.153 101 E HA -0.198 4.152 4.350 0.000 0.000 0.194 101 E C 1.451 177.930 176.600 -0.202 0.000 0.988 101 E CA 1.494 57.768 56.400 -0.210 0.000 0.811 101 E CB -1.010 28.610 29.700 -0.132 0.000 0.746 101 E HN 0.265 nan 8.360 nan 0.000 0.466 102 N N -0.903 117.621 118.700 -0.293 0.000 2.381 102 N HA -0.099 4.641 4.740 0.000 0.000 0.182 102 N C 0.948 176.386 175.510 -0.120 0.000 1.025 102 N CA 1.020 53.955 53.050 -0.193 0.000 0.888 102 N CB -0.145 38.255 38.487 -0.145 0.000 0.965 102 N HN 0.156 nan 8.380 nan 0.000 0.438 103 F N 0.923 120.816 119.950 -0.095 0.000 2.206 103 F HA 0.057 4.584 4.527 0.000 0.000 0.298 103 F C 2.235 178.003 175.800 -0.053 0.000 1.090 103 F CA 0.603 58.542 58.000 -0.101 0.000 1.323 103 F CB -0.578 38.316 39.000 -0.176 0.000 1.028 103 F HN -0.103 nan 8.300 nan 0.000 0.492 104 R N 0.254 120.813 120.500 0.098 0.000 2.081 104 R HA -0.096 4.244 4.340 0.000 0.000 0.235 104 R C 2.255 178.574 176.300 0.032 0.000 1.131 104 R CA 1.116 57.250 56.100 0.056 0.000 0.960 104 R CB -0.662 29.643 30.300 0.009 0.000 0.856 104 R HN 0.265 nan 8.270 nan 0.000 0.436 105 L N 0.067 121.268 121.223 -0.036 0.000 2.046 105 L HA -0.190 4.150 4.340 0.000 0.000 0.208 105 L C 2.272 179.149 176.870 0.011 0.000 1.077 105 L CA 0.777 55.550 54.840 -0.111 0.000 0.747 105 L CB -0.498 41.332 42.059 -0.381 0.000 0.896 105 L HN 0.219 nan 8.230 nan 0.000 0.432 106 L N 0.320 121.580 121.223 0.063 0.000 2.046 106 L HA -0.077 4.264 4.340 0.000 0.000 0.208 106 L C 2.353 179.290 176.870 0.112 0.000 1.077 106 L CA 2.144 57.053 54.840 0.115 0.000 0.747 106 L CB -1.125 41.037 42.059 0.171 0.000 0.896 106 L HN 0.133 nan 8.230 nan 0.000 0.432 107 G N -0.812 108.078 108.800 0.150 0.000 2.440 107 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 107 G HA3 -0.334 3.626 3.960 0.000 0.000 0.218 107 G C 1.422 176.372 174.900 0.083 0.000 1.154 107 G CA 1.093 46.279 45.100 0.144 0.000 0.767 107 G HN 0.594 nan 8.290 nan 0.000 0.552 108 N N -0.242 118.510 118.700 0.087 0.000 2.188 108 N HA -0.072 4.668 4.740 0.000 0.000 0.184 108 N C 2.178 177.730 175.510 0.070 0.000 1.018 108 N CA 0.816 53.918 53.050 0.087 0.000 0.858 108 N CB -0.040 38.504 38.487 0.094 0.000 0.989 108 N HN 0.171 nan 8.380 nan 0.000 0.426 109 V N 1.303 121.263 119.914 0.076 0.000 2.343 109 V HA -0.178 3.942 4.120 0.000 0.000 0.247 109 V C 2.175 178.253 176.094 -0.027 0.000 1.051 109 V CA 1.119 63.447 62.300 0.046 0.000 1.036 109 V CB -0.459 31.411 31.823 0.078 0.000 0.654 109 V HN 0.310 nan 8.190 nan 0.000 0.451 110 L N 0.073 121.266 121.223 -0.050 0.000 2.042 110 L HA -0.137 4.204 4.340 0.000 0.000 0.210 110 L C 2.349 179.139 176.870 -0.132 0.000 1.076 110 L CA 1.922 56.684 54.840 -0.131 0.000 0.749 110 L CB -0.591 41.316 42.059 -0.252 0.000 0.893 110 L HN 0.132 nan 8.230 nan 0.000 0.432 111 V N -1.135 118.743 119.914 -0.059 0.000 2.407 111 V HA -0.348 3.772 4.120 0.000 0.000 0.248 111 V C 2.621 178.618 176.094 -0.162 0.000 1.055 111 V CA 1.871 64.139 62.300 -0.053 0.000 1.049 111 V CB -0.783 31.119 31.823 0.131 0.000 0.662 111 V HN 0.662 nan 8.190 nan 0.000 0.455 112 C N -0.827 118.426 119.300 -0.080 0.000 2.440 112 C HA -0.083 4.377 4.460 0.000 0.000 0.278 112 C C 2.725 177.639 174.990 -0.127 0.000 1.295 112 C CA 0.669 59.637 59.018 -0.084 0.000 1.738 112 C CB -0.811 26.898 27.740 -0.053 0.000 1.987 112 C HN 0.443 nan 8.230 nan 0.000 0.492 113 V N 1.029 120.861 119.914 -0.137 0.000 2.358 113 V HA -0.202 3.918 4.120 0.000 0.000 0.246 113 V C 2.359 178.350 176.094 -0.171 0.000 1.047 113 V CA 1.737 63.972 62.300 -0.109 0.000 1.035 113 V CB -0.610 31.126 31.823 -0.145 0.000 0.658 113 V HN 0.552 nan 8.190 nan 0.000 0.452 114 L N 0.130 121.155 121.223 -0.331 0.000 2.046 114 L HA -0.180 4.161 4.340 0.000 0.000 0.208 114 L C 2.733 179.311 176.870 -0.487 0.000 1.077 114 L CA 1.617 56.218 54.840 -0.398 0.000 0.747 114 L CB -0.824 40.820 42.059 -0.692 0.000 0.896 114 L HN 0.375 nan 8.230 nan 0.000 0.432 115 A N -1.142 121.242 122.820 -0.727 0.000 1.902 115 A HA -0.269 4.051 4.320 0.000 0.000 0.217 115 A C 2.230 179.805 177.584 -0.016 0.000 1.181 115 A CA 1.574 53.400 52.037 -0.352 0.000 0.623 115 A CB -0.939 17.987 19.000 -0.124 0.000 0.818 115 A HN 0.510 nan 8.150 nan 0.000 0.443 116 H N -1.902 117.094 119.070 -0.123 0.000 2.387 116 H HA -0.150 4.406 4.556 0.001 0.000 0.299 116 H C 2.017 177.270 175.328 -0.125 0.000 1.090 116 H CA 1.635 57.637 56.048 -0.076 0.000 1.332 116 H CB -0.067 29.674 29.762 -0.035 0.000 1.386 116 H HN 0.684 nan 8.280 nan 0.000 0.516 117 H N -1.185 117.689 119.070 -0.327 0.000 2.403 117 H HA -0.073 4.483 4.556 0.000 0.000 0.298 117 H C 1.252 176.176 175.328 -0.673 0.000 1.059 117 H CA 1.037 56.714 56.048 -0.618 0.000 1.363 117 H CB 0.204 29.443 29.762 -0.873 0.000 1.410 117 H HN 0.341 nan 8.280 nan 0.000 0.528 118 F N 0.256 120.207 119.950 0.002 0.000 2.727 118 F HA 0.191 4.719 4.527 0.001 0.000 0.302 118 F C 1.886 177.719 175.800 0.054 0.000 1.097 118 F CA 0.444 58.464 58.000 0.032 0.000 1.330 118 F CB -0.000 39.055 39.000 0.092 0.000 1.084 118 F HN 0.180 nan 8.300 nan 0.000 0.578 119 G N 1.565 110.453 108.800 0.148 0.000 2.632 119 G HA2 -0.485 3.476 3.960 0.000 0.000 0.322 119 G HA3 -0.485 3.476 3.960 0.000 0.000 0.322 119 G C 1.238 176.255 174.900 0.195 0.000 1.326 119 G CA 0.979 46.156 45.100 0.128 0.000 0.986 119 G HN 0.315 nan 8.290 nan 0.000 0.541 120 K N 0.764 121.245 120.400 0.134 0.000 2.228 120 K HA -0.064 4.257 4.320 0.000 0.000 0.205 120 K C 2.190 178.872 176.600 0.135 0.000 1.045 120 K CA 2.050 58.408 56.287 0.118 0.000 0.931 120 K CB -0.254 32.292 32.500 0.076 0.000 0.727 120 K HN 0.635 nan 8.250 nan 0.000 0.458 121 E N -0.429 119.877 120.200 0.178 0.000 2.268 121 E HA -0.097 4.254 4.350 0.000 0.000 0.195 121 E C -0.158 176.551 176.600 0.181 0.000 0.995 121 E CA 0.290 56.788 56.400 0.163 0.000 0.836 121 E CB -0.021 29.803 29.700 0.206 0.000 0.763 121 E HN 0.241 nan 8.360 nan 0.000 0.491 122 F N 2.658 122.667 119.950 0.097 0.000 2.640 122 F HA 0.032 4.559 4.527 0.001 0.000 0.354 122 F C 0.607 176.447 175.800 0.066 0.000 1.213 122 F CA -0.339 57.706 58.000 0.076 0.000 1.314 122 F CB -0.464 38.608 39.000 0.120 0.000 1.679 122 F HN -0.219 nan 8.300 nan 0.000 0.622 123 T N 1.091 115.573 114.554 -0.119 0.000 2.748 123 T HA 0.158 4.509 4.350 0.000 0.000 0.304 123 T C -1.521 173.063 174.700 -0.193 0.000 1.041 123 T CA -1.287 60.752 62.100 -0.102 0.000 1.033 123 T CB 0.837 69.666 68.868 -0.065 0.000 0.995 123 T HN 0.137 nan 8.240 nan 0.000 0.536 124 P HA -0.016 nan 4.420 nan 0.000 0.215 124 P C -1.374 175.865 177.300 -0.102 0.000 1.153 124 P CA 1.329 64.381 63.100 -0.080 0.000 0.853 124 P CB -1.239 30.445 31.700 -0.027 0.000 0.788 125 P HA -0.038 nan 4.420 nan 0.000 0.220 125 P C 1.657 178.893 177.300 -0.108 0.000 1.152 125 P CA 0.847 63.901 63.100 -0.076 0.000 0.812 125 P CB -0.403 31.266 31.700 -0.052 0.000 0.792 126 V N 0.521 120.328 119.914 -0.180 0.000 2.358 126 V HA -0.240 3.880 4.120 0.000 0.000 0.246 126 V C 2.853 178.781 176.094 -0.277 0.000 1.047 126 V CA 1.895 64.071 62.300 -0.207 0.000 1.035 126 V CB -1.279 30.381 31.823 -0.273 0.000 0.658 126 V HN 0.178 nan 8.190 nan 0.000 0.452 127 Q N 0.256 119.724 119.800 -0.553 0.000 2.096 127 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 127 Q C 2.210 178.206 176.000 -0.006 0.000 0.982 127 Q CA 2.104 57.694 55.803 -0.355 0.000 0.850 127 Q CB -0.286 28.328 28.738 -0.208 0.000 0.901 127 Q HN 0.614 nan 8.270 nan 0.000 0.422 128 A N 0.740 123.538 122.820 -0.036 0.000 1.933 128 A HA -0.107 4.213 4.320 0.000 0.000 0.218 128 A C 2.271 179.866 177.584 0.018 0.000 1.175 128 A CA 1.681 53.724 52.037 0.009 0.000 0.628 128 A CB -0.886 18.110 19.000 -0.008 0.000 0.814 128 A HN 0.581 nan 8.150 nan 0.000 0.444 129 A N -1.725 121.089 122.820 -0.009 0.000 1.930 129 A HA -0.036 4.284 4.320 0.000 0.000 0.217 129 A C 2.056 179.600 177.584 -0.065 0.000 1.175 129 A CA 1.385 53.386 52.037 -0.058 0.000 0.627 129 A CB -0.744 18.188 19.000 -0.114 0.000 0.815 129 A HN 0.561 nan 8.150 nan 0.000 0.443 130 Y N 0.361 120.677 120.300 0.025 0.000 2.274 130 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 130 Y C 2.799 178.753 175.900 0.090 0.000 1.145 130 Y CA 1.702 59.858 58.100 0.093 0.000 1.203 130 Y CB 0.011 38.612 38.460 0.235 0.000 0.984 130 Y HN 0.335 nan 8.280 nan 0.000 0.533 131 Q N 0.363 120.290 119.800 0.211 0.000 2.119 131 Q HA -0.184 4.157 4.340 0.000 0.000 0.201 131 Q C 1.986 178.038 176.000 0.087 0.000 0.972 131 Q CA 1.350 57.242 55.803 0.148 0.000 0.847 131 Q CB -0.248 28.559 28.738 0.115 0.000 0.903 131 Q HN 0.515 nan 8.270 nan 0.000 0.433 132 K N 0.015 120.441 120.400 0.044 0.000 2.057 132 K HA -0.073 4.247 4.320 0.000 0.000 0.206 132 K C 2.236 178.832 176.600 -0.007 0.000 1.050 132 K CA 1.057 57.349 56.287 0.009 0.000 0.935 132 K CB -0.043 32.449 32.500 -0.013 0.000 0.715 132 K HN -0.033 nan 8.250 nan 0.000 0.439 133 V N 1.463 121.363 119.914 -0.023 0.000 2.237 133 V HA -0.244 3.876 4.120 0.000 0.000 0.245 133 V C 2.407 178.531 176.094 0.051 0.000 1.046 133 V CA 2.005 64.287 62.300 -0.031 0.000 1.007 133 V CB -0.590 31.162 31.823 -0.119 0.000 0.638 133 V HN 0.273 nan 8.190 nan 0.000 0.445 134 V N -0.359 119.639 119.914 0.139 0.000 2.469 134 V HA -0.185 3.935 4.120 0.000 0.000 0.251 134 V C 2.402 178.552 176.094 0.093 0.000 1.064 134 V CA 2.102 64.518 62.300 0.193 0.000 1.066 134 V CB -1.342 30.623 31.823 0.237 0.000 0.667 134 V HN 0.400 nan 8.190 nan 0.000 0.461 135 A N 1.100 123.956 122.820 0.060 0.000 1.969 135 A HA 0.142 4.463 4.320 0.000 0.000 0.218 135 A C 2.376 179.953 177.584 -0.011 0.000 1.169 135 A CA 1.649 53.704 52.037 0.029 0.000 0.635 135 A CB -1.366 17.652 19.000 0.030 0.000 0.810 135 A HN 0.719 nan 8.150 nan 0.000 0.445 136 G N -0.585 108.199 108.800 -0.027 0.000 2.408 136 G HA2 -0.067 3.894 3.960 0.000 0.000 0.217 136 G HA3 -0.067 3.894 3.960 0.000 0.000 0.217 136 G C 1.478 176.312 174.900 -0.110 0.000 1.150 136 G CA 1.164 46.228 45.100 -0.059 0.000 0.776 136 G HN 0.289 nan 8.290 nan 0.000 0.542 137 V N 1.496 121.310 119.914 -0.167 0.000 2.358 137 V HA -0.105 4.016 4.120 0.000 0.000 0.246 137 V C 3.316 179.130 176.094 -0.467 0.000 1.047 137 V CA 1.951 63.988 62.300 -0.439 0.000 1.035 137 V CB -0.746 30.720 31.823 -0.595 0.000 0.658 137 V HN 0.460 nan 8.190 nan 0.000 0.452 138 A N -0.174 122.506 122.820 -0.233 0.000 1.902 138 A HA -0.256 4.065 4.320 0.000 0.000 0.217 138 A C 2.147 179.682 177.584 -0.082 0.000 1.181 138 A CA 2.098 54.060 52.037 -0.124 0.000 0.623 138 A CB -0.732 18.292 19.000 0.040 0.000 0.818 138 A HN 0.623 nan 8.150 nan 0.000 0.443 139 N N -0.092 118.569 118.700 -0.065 0.000 2.106 139 N HA -0.122 4.618 4.740 0.000 0.000 0.188 139 N C 2.031 177.532 175.510 -0.016 0.000 1.029 139 N CA 1.215 54.257 53.050 -0.015 0.000 0.848 139 N CB -0.191 38.288 38.487 -0.014 0.000 1.007 139 N HN 0.460 nan 8.380 nan 0.000 0.423 140 A N 1.390 124.160 122.820 -0.084 0.000 1.933 140 A HA -0.075 4.245 4.320 0.000 0.000 0.218 140 A C 2.222 179.777 177.584 -0.049 0.000 1.175 140 A CA 0.923 52.942 52.037 -0.031 0.000 0.628 140 A CB -0.651 18.365 19.000 0.027 0.000 0.814 140 A HN 0.216 nan 8.150 nan 0.000 0.444 141 L N -0.998 120.036 121.223 -0.315 0.000 2.201 141 L HA -0.114 4.227 4.340 0.000 0.000 0.212 141 L C 2.680 179.527 176.870 -0.037 0.000 1.105 141 L CA 0.808 55.389 54.840 -0.431 0.000 0.775 141 L CB -0.222 41.050 42.059 -1.311 0.000 0.913 141 L HN 0.427 nan 8.230 nan 0.000 0.440 142 A N -1.809 121.066 122.820 0.092 0.000 2.251 142 A HA -0.138 4.183 4.320 0.000 0.000 0.209 142 A C 2.046 179.854 177.584 0.372 0.000 1.187 142 A CA 0.205 52.370 52.037 0.213 0.000 0.823 142 A CB -0.850 18.201 19.000 0.084 0.000 0.846 142 A HN 0.498 nan 8.150 nan 0.000 0.486 143 H N 0.981 120.178 119.070 0.211 0.000 2.353 143 H HA -0.087 4.469 4.556 0.001 0.000 0.298 143 H C 0.847 176.297 175.328 0.203 0.000 1.103 143 H CA 1.750 57.907 56.048 0.180 0.000 1.293 143 H CB 0.066 29.890 29.762 0.103 0.000 1.372 143 H HN 0.396 nan 8.280 nan 0.000 0.501 144 K N 0.282 120.638 120.400 -0.072 0.000 2.522 144 K HA -0.046 4.275 4.320 0.000 0.000 0.194 144 K C 0.412 176.930 176.600 -0.137 0.000 1.026 144 K CA 0.022 56.176 56.287 -0.221 0.000 1.119 144 K CB 0.150 32.523 32.500 -0.211 0.000 0.856 144 K HN 0.429 nan 8.250 nan 0.000 0.513 145 Y N -0.206 120.029 120.300 -0.108 0.000 2.466 145 Y HA 0.103 4.653 4.550 0.001 0.000 0.272 145 Y C 0.459 176.079 175.900 -0.466 0.000 1.169 145 Y CA 0.242 58.204 58.100 -0.230 0.000 1.285 145 Y CB 0.196 38.514 38.460 -0.236 0.000 1.078 145 Y HN 0.131 nan 8.280 nan 0.000 0.523 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.090 56.048 0.071 0.000 1.023 146 H CB 0.000 29.817 29.762 0.091 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496