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 1yeo_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPATQR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 H N 1.575 120.619 119.070 -0.044 0.000 1.593 2 H HA -0.122 4.435 4.556 0.002 0.000 0.338 2 H C -1.396 173.905 175.328 -0.046 0.000 0.774 2 H CA 0.860 56.884 56.048 -0.040 0.000 1.138 2 H CB -0.286 29.457 29.762 -0.032 0.000 1.480 2 H HN 0.469 nan 8.280 nan 0.000 0.311 3 L N 3.619 124.742 121.223 -0.166 0.000 2.319 3 L HA 0.170 4.511 4.340 0.002 0.000 0.281 3 L C 0.744 177.494 176.870 -0.200 0.000 1.005 3 L CA -0.675 54.035 54.840 -0.216 0.000 0.828 3 L CB 1.836 43.804 42.059 -0.151 0.000 1.227 3 L HN 0.258 nan 8.230 nan 0.000 0.415 4 T N 4.095 118.505 114.554 -0.241 0.000 2.906 4 T HA 0.001 4.352 4.350 0.002 0.000 0.320 4 T C -1.572 173.061 174.700 -0.111 0.000 1.088 4 T CA -0.669 61.335 62.100 -0.160 0.000 1.120 4 T CB 0.765 69.541 68.868 -0.153 0.000 1.000 4 T HN 0.424 nan 8.240 nan 0.000 0.550 5 P HA -0.126 nan 4.420 nan 0.000 0.215 5 P C 1.565 178.826 177.300 -0.064 0.000 1.153 5 P CA 0.879 63.941 63.100 -0.064 0.000 0.853 5 P CB 0.096 31.768 31.700 -0.047 0.000 0.788 6 E N 0.138 120.300 120.200 -0.063 0.000 2.347 6 E HA -0.156 4.196 4.350 0.002 0.000 0.196 6 E C 1.561 178.118 176.600 -0.072 0.000 1.008 6 E CA 0.982 57.348 56.400 -0.057 0.000 0.852 6 E CB -0.691 28.980 29.700 -0.048 0.000 0.783 6 E HN 0.416 nan 8.360 nan 0.000 0.505 7 E N 1.479 121.622 120.200 -0.095 0.000 2.033 7 E HA -0.050 4.301 4.350 0.002 0.000 0.189 7 E C 2.040 178.563 176.600 -0.128 0.000 0.979 7 E CA 0.615 56.945 56.400 -0.117 0.000 0.802 7 E CB 0.060 29.672 29.700 -0.146 0.000 0.763 7 E HN 0.175 nan 8.360 nan 0.000 0.449 8 K N 0.701 121.028 120.400 -0.122 0.000 2.044 8 K HA -0.177 4.144 4.320 0.002 0.000 0.210 8 K C 2.412 178.957 176.600 -0.093 0.000 1.049 8 K CA 1.592 57.807 56.287 -0.120 0.000 0.927 8 K CB -0.312 32.129 32.500 -0.099 0.000 0.713 8 K HN -0.004 nan 8.250 nan 0.000 0.443 9 S N 0.471 116.130 115.700 -0.068 0.000 2.423 9 S HA -0.079 4.392 4.470 0.002 0.000 0.231 9 S C 2.036 176.618 174.600 -0.030 0.000 1.014 9 S CA 0.991 59.166 58.200 -0.041 0.000 0.965 9 S CB -0.088 63.092 63.200 -0.033 0.000 0.785 9 S HN 0.338 nan 8.310 nan 0.000 0.495 10 A N 0.897 123.688 122.820 -0.048 0.000 1.897 10 A HA 0.107 4.428 4.320 0.002 0.000 0.215 10 A C 2.359 179.946 177.584 0.005 0.000 1.181 10 A CA 1.507 53.528 52.037 -0.027 0.000 0.620 10 A CB -1.015 17.956 19.000 -0.047 0.000 0.821 10 A HN 0.447 nan 8.150 nan 0.000 0.443 11 V N -0.373 119.492 119.914 -0.082 0.000 2.261 11 V HA -0.230 3.891 4.120 0.002 0.000 0.246 11 V C 2.776 178.915 176.094 0.076 0.000 1.047 11 V CA 2.546 64.750 62.300 -0.161 0.000 1.015 11 V CB -1.209 30.350 31.823 -0.440 0.000 0.642 11 V HN 0.589 nan 8.190 nan 0.000 0.446 12 T N 0.370 114.940 114.554 0.027 0.000 2.652 12 T HA -0.225 4.126 4.350 0.002 0.000 0.267 12 T C 2.024 176.817 174.700 0.155 0.000 1.039 12 T CA 1.866 64.023 62.100 0.096 0.000 1.153 12 T CB -0.502 68.382 68.868 0.027 0.000 0.863 12 T HN 0.575 nan 8.240 nan 0.000 0.428 13 A N 0.677 123.553 122.820 0.093 0.000 1.940 13 A HA -0.023 4.298 4.320 0.002 0.000 0.219 13 A C 2.220 179.852 177.584 0.080 0.000 1.176 13 A CA 1.326 53.407 52.037 0.074 0.000 0.631 13 A CB -0.675 18.347 19.000 0.036 0.000 0.814 13 A HN 0.425 nan 8.150 nan 0.000 0.446 14 L N -1.640 119.647 121.223 0.106 0.000 2.131 14 L HA 0.003 4.344 4.340 0.002 0.000 0.206 14 L C 2.185 179.113 176.870 0.098 0.000 1.087 14 L CA 1.275 56.108 54.840 -0.011 0.000 0.767 14 L CB -0.472 41.572 42.059 -0.025 0.000 0.917 14 L HN 0.677 nan 8.230 nan 0.000 0.441 15 W N 0.468 121.837 121.300 0.115 0.000 2.363 15 W HA -0.145 4.516 4.660 0.002 0.000 0.296 15 W C 1.912 178.502 176.519 0.118 0.000 1.212 15 W CA 1.362 58.806 57.345 0.165 0.000 1.260 15 W CB -0.391 29.197 29.460 0.213 0.000 1.131 15 W HN 0.366 nan 8.180 nan 0.000 0.530 16 G N 0.835 109.760 108.800 0.207 0.000 2.532 16 G HA2 -0.305 3.656 3.960 0.002 0.000 0.222 16 G HA3 -0.305 3.656 3.960 0.002 0.000 0.222 16 G C 1.425 176.338 174.900 0.021 0.000 1.102 16 G CA 0.878 46.035 45.100 0.095 0.000 0.742 16 G HN 0.310 nan 8.290 nan 0.000 0.577 17 K N -0.423 119.991 120.400 0.024 0.000 2.358 17 K HA 0.267 4.588 4.320 0.002 0.000 0.200 17 K C -0.004 176.656 176.600 0.100 0.000 1.030 17 K CA -0.363 55.976 56.287 0.087 0.000 1.097 17 K CB 1.328 33.942 32.500 0.189 0.000 0.862 17 K HN 0.101 nan 8.250 nan 0.000 0.534 18 V N 2.938 122.798 119.914 -0.090 0.000 2.555 18 V HA -0.011 4.110 4.120 0.002 0.000 0.286 18 V C 0.304 176.249 176.094 -0.248 0.000 1.044 18 V CA -0.593 61.578 62.300 -0.215 0.000 1.026 18 V CB 0.798 32.203 31.823 -0.698 0.000 0.981 18 V HN 0.279 nan 8.190 nan 0.000 0.480 19 N N 4.766 123.343 118.700 -0.205 0.000 2.415 19 N HA 0.077 4.818 4.740 0.002 0.000 0.250 19 N C 0.772 176.153 175.510 -0.215 0.000 1.127 19 N CA 0.007 52.958 53.050 -0.166 0.000 0.945 19 N CB 1.573 39.990 38.487 -0.116 0.000 1.196 19 N HN 0.416 nan 8.380 nan 0.000 0.499 20 V N 3.143 122.946 119.914 -0.186 0.000 2.626 20 V HA -0.192 3.929 4.120 0.002 0.000 0.252 20 V C 1.206 177.238 176.094 -0.102 0.000 1.067 20 V CA 1.532 63.740 62.300 -0.153 0.000 1.081 20 V CB -0.373 31.409 31.823 -0.067 0.000 0.686 20 V HN 0.546 nan 8.190 nan 0.000 0.468 21 D N -0.102 120.249 120.400 -0.081 0.000 2.123 21 D HA -0.109 4.532 4.640 0.002 0.000 0.200 21 D C 2.237 178.490 176.300 -0.078 0.000 0.976 21 D CA 1.095 55.059 54.000 -0.059 0.000 0.831 21 D CB -0.058 40.718 40.800 -0.040 0.000 0.974 21 D HN 0.519 nan 8.370 nan 0.000 0.469 22 E N 0.105 120.245 120.200 -0.099 0.000 2.028 22 E HA -0.086 4.266 4.350 0.002 0.000 0.190 22 E C 2.213 178.711 176.600 -0.169 0.000 0.984 22 E CA 0.601 56.944 56.400 -0.095 0.000 0.800 22 E CB 0.039 29.723 29.700 -0.028 0.000 0.758 22 E HN 0.046 nan 8.360 nan 0.000 0.448 23 V N 1.015 120.746 119.914 -0.304 0.000 2.407 23 V HA -0.195 3.926 4.120 0.002 0.000 0.248 23 V C 2.301 178.270 176.094 -0.208 0.000 1.055 23 V CA 1.996 64.076 62.300 -0.367 0.000 1.049 23 V CB -0.911 30.641 31.823 -0.453 0.000 0.662 23 V HN 0.418 nan 8.190 nan 0.000 0.455 24 G N 0.014 108.725 108.800 -0.148 0.000 2.421 24 G HA2 -0.144 3.817 3.960 0.002 0.000 0.216 24 G HA3 -0.144 3.817 3.960 0.002 0.000 0.216 24 G C 1.631 176.480 174.900 -0.085 0.000 1.171 24 G CA 0.893 45.938 45.100 -0.092 0.000 0.775 24 G HN 0.576 nan 8.290 nan 0.000 0.543 25 G N 0.070 108.824 108.800 -0.077 0.000 2.408 25 G HA2 -0.102 3.859 3.960 0.002 0.000 0.217 25 G HA3 -0.102 3.859 3.960 0.002 0.000 0.217 25 G C 1.579 176.436 174.900 -0.071 0.000 1.150 25 G CA 1.030 46.093 45.100 -0.062 0.000 0.776 25 G HN 0.498 nan 8.290 nan 0.000 0.542 26 E N 0.126 120.271 120.200 -0.091 0.000 2.072 26 E HA 0.007 4.358 4.350 0.002 0.000 0.191 26 E C 2.890 179.436 176.600 -0.089 0.000 0.985 26 E CA 0.678 57.022 56.400 -0.094 0.000 0.801 26 E CB -0.079 29.557 29.700 -0.106 0.000 0.750 26 E HN 0.380 nan 8.360 nan 0.000 0.452 27 A N 0.768 123.528 122.820 -0.099 0.000 1.898 27 A HA -0.144 4.177 4.320 0.002 0.000 0.216 27 A C 2.073 179.626 177.584 -0.052 0.000 1.181 27 A CA 0.863 52.853 52.037 -0.078 0.000 0.620 27 A CB -0.466 18.474 19.000 -0.099 0.000 0.819 27 A HN 0.247 nan 8.150 nan 0.000 0.442 28 L N -0.161 121.021 121.223 -0.069 0.000 2.056 28 L HA 0.039 4.381 4.340 0.002 0.000 0.207 28 L C 2.485 179.312 176.870 -0.072 0.000 1.078 28 L CA 1.919 56.712 54.840 -0.079 0.000 0.749 28 L CB -0.767 41.221 42.059 -0.119 0.000 0.901 28 L HN 0.337 nan 8.230 nan 0.000 0.433 29 G N -0.973 107.791 108.800 -0.060 0.000 2.421 29 G HA2 -0.259 3.702 3.960 0.002 0.000 0.216 29 G HA3 -0.259 3.702 3.960 0.002 0.000 0.216 29 G C 1.745 176.626 174.900 -0.031 0.000 1.171 29 G CA 0.679 45.752 45.100 -0.046 0.000 0.775 29 G HN 0.326 nan 8.290 nan 0.000 0.543 30 R N -0.557 119.924 120.500 -0.032 0.000 2.120 30 R HA 0.005 4.346 4.340 0.002 0.000 0.234 30 R C 2.471 178.780 176.300 0.015 0.000 1.123 30 R CA 0.960 57.046 56.100 -0.024 0.000 0.975 30 R CB -0.418 29.864 30.300 -0.031 0.000 0.866 30 R HN 0.389 nan 8.270 nan 0.000 0.446 31 L N 1.036 122.297 121.223 0.063 0.000 1.994 31 L HA -0.163 4.178 4.340 0.002 0.000 0.208 31 L C 1.903 178.875 176.870 0.170 0.000 1.071 31 L CA 1.736 56.683 54.840 0.177 0.000 0.745 31 L CB -0.279 41.876 42.059 0.160 0.000 0.892 31 L HN 0.111 nan 8.230 nan 0.000 0.431 32 L N -1.815 119.460 121.223 0.087 0.000 2.141 32 L HA -0.147 4.195 4.340 0.002 0.000 0.209 32 L C 2.345 179.248 176.870 0.055 0.000 1.094 32 L CA 0.595 55.489 54.840 0.089 0.000 0.763 32 L CB -0.607 41.469 42.059 0.028 0.000 0.908 32 L HN 0.144 nan 8.230 nan 0.000 0.437 33 V N -0.899 119.021 119.914 0.009 0.000 2.379 33 V HA -0.150 3.971 4.120 0.002 0.000 0.243 33 V C 2.310 178.357 176.094 -0.078 0.000 1.035 33 V CA 1.118 63.404 62.300 -0.024 0.000 1.035 33 V CB 0.334 32.136 31.823 -0.036 0.000 0.673 33 V HN 0.147 nan 8.190 nan 0.000 0.457 34 V N -1.385 118.437 119.914 -0.154 0.000 2.548 34 V HA -0.113 4.008 4.120 0.002 0.000 0.249 34 V C 0.633 176.365 176.094 -0.604 0.000 1.055 34 V CA 1.285 63.344 62.300 -0.403 0.000 1.065 34 V CB -0.549 30.945 31.823 -0.550 0.000 0.681 34 V HN 0.597 nan 8.190 nan 0.000 0.462 35 Y N -0.633 119.692 120.300 0.042 0.000 2.787 35 Y HA 0.405 4.956 4.550 0.001 0.000 0.352 35 Y C -1.970 173.970 175.900 0.066 0.000 1.027 35 Y CA -2.786 55.346 58.100 0.053 0.000 1.219 35 Y CB 0.706 39.205 38.460 0.064 0.000 1.110 35 Y HN 0.149 nan 8.280 nan 0.000 0.614 36 P HA -0.171 nan 4.420 nan 0.000 0.222 36 P C 1.477 178.849 177.300 0.121 0.000 1.147 36 P CA 1.499 64.664 63.100 0.108 0.000 0.790 36 P CB 0.400 32.135 31.700 0.060 0.000 0.780 37 A N 0.247 123.149 122.820 0.137 0.000 1.908 37 A HA -0.219 4.102 4.320 0.002 0.000 0.218 37 A C 2.209 179.870 177.584 0.127 0.000 1.181 37 A CA 2.562 54.660 52.037 0.102 0.000 0.627 37 A CB -2.083 16.978 19.000 0.102 0.000 0.818 37 A HN 0.362 nan 8.150 nan 0.000 0.445 38 T N -2.224 112.469 114.554 0.232 0.000 3.077 38 T HA -0.154 4.197 4.350 0.002 0.000 0.269 38 T C 1.534 176.464 174.700 0.384 0.000 1.146 38 T CA 1.440 63.763 62.100 0.372 0.000 1.091 38 T CB -0.482 68.628 68.868 0.403 0.000 0.892 38 T HN 0.644 nan 8.240 nan 0.000 0.533 39 Q N 0.913 120.853 119.800 0.233 0.000 2.364 39 Q HA -0.054 4.287 4.340 0.002 0.000 0.207 39 Q C 2.490 178.550 176.000 0.100 0.000 0.970 39 Q CA 1.015 56.952 55.803 0.223 0.000 0.888 39 Q CB -0.226 28.589 28.738 0.129 0.000 0.951 39 Q HN 0.799 nan 8.270 nan 0.000 0.469 40 R N -0.404 120.043 120.500 -0.089 0.000 2.189 40 R HA -0.094 4.247 4.340 0.002 0.000 0.223 40 R C 1.043 177.105 176.300 -0.397 0.000 1.092 40 R CA 1.214 57.143 56.100 -0.285 0.000 0.989 40 R CB -0.249 29.787 30.300 -0.441 0.000 0.876 40 R HN 0.122 nan 8.270 nan 0.000 0.457 41 F N -0.147 119.690 119.950 -0.188 0.000 2.615 41 F HA 0.198 4.726 4.527 0.002 0.000 0.297 41 F C 0.612 175.989 175.800 -0.706 0.000 1.124 41 F CA 0.298 58.017 58.000 -0.467 0.000 1.451 41 F CB 0.224 38.833 39.000 -0.653 0.000 1.103 41 F HN -0.088 nan 8.300 nan 0.000 0.569 42 F N -0.762 119.134 119.950 -0.090 0.000 2.791 42 F HA 0.245 4.773 4.527 0.002 0.000 0.308 42 F C 1.495 177.206 175.800 -0.147 0.000 1.138 42 F CA -0.572 57.205 58.000 -0.371 0.000 1.294 42 F CB -0.579 38.037 39.000 -0.640 0.000 0.975 42 F HN -0.127 nan 8.300 nan 0.000 0.512 43 E N 0.675 120.904 120.200 0.050 0.000 2.171 43 E HA -0.224 4.127 4.350 0.002 0.000 0.197 43 E C 2.234 178.915 176.600 0.134 0.000 0.997 43 E CA 1.741 58.187 56.400 0.077 0.000 0.810 43 E CB 0.016 29.728 29.700 0.021 0.000 0.738 43 E HN 0.338 nan 8.360 nan 0.000 0.467 44 S N -0.532 115.260 115.700 0.154 0.000 2.603 44 S HA -0.055 4.416 4.470 0.002 0.000 0.229 44 S C 1.203 176.033 174.600 0.383 0.000 0.972 44 S CA 0.180 58.509 58.200 0.215 0.000 0.935 44 S CB -0.161 63.152 63.200 0.189 0.000 0.769 44 S HN 0.124 nan 8.310 nan 0.000 0.536 45 F N 2.188 122.210 119.950 0.120 0.000 2.743 45 F HA 0.437 4.965 4.527 0.002 0.000 0.297 45 F C 1.862 177.703 175.800 0.067 0.000 1.131 45 F CA -0.309 57.754 58.000 0.105 0.000 1.426 45 F CB -0.127 38.957 39.000 0.140 0.000 1.116 45 F HN 0.521 nan 8.300 nan 0.000 0.583 46 G N -0.001 108.941 108.800 0.236 0.000 2.408 46 G HA2 -0.193 3.768 3.960 0.002 0.000 0.204 46 G HA3 -0.193 3.768 3.960 0.002 0.000 0.204 46 G C -1.112 173.857 174.900 0.115 0.000 1.186 46 G CA -0.441 44.739 45.100 0.134 0.000 1.139 46 G HN 0.117 nan 8.290 nan 0.000 0.563 47 D N 1.109 121.557 120.400 0.081 0.000 2.325 47 D HA 0.532 5.173 4.640 0.002 0.000 0.251 47 D C 1.005 177.345 176.300 0.068 0.000 1.196 47 D CA -0.031 54.007 54.000 0.062 0.000 0.866 47 D CB 0.259 41.083 40.800 0.041 0.000 1.101 47 D HN 0.534 nan 8.370 nan 0.000 0.476 48 L N 3.071 124.334 121.223 0.067 0.000 3.347 48 L HA 0.157 4.498 4.340 0.002 0.000 0.306 48 L C 1.617 178.513 176.870 0.043 0.000 1.301 48 L CA -0.306 54.570 54.840 0.061 0.000 0.985 48 L CB 0.241 42.349 42.059 0.081 0.000 1.400 48 L HN 0.344 nan 8.230 nan 0.000 0.601 49 S N -1.486 114.234 115.700 0.034 0.000 2.428 49 S HA -0.015 4.456 4.470 0.002 0.000 0.230 49 S C 1.029 175.639 174.600 0.016 0.000 1.014 49 S CA 0.837 59.052 58.200 0.024 0.000 0.957 49 S CB -0.252 62.960 63.200 0.021 0.000 0.784 49 S HN 0.540 nan 8.310 nan 0.000 0.499 50 T N -2.817 111.745 114.554 0.014 0.000 2.883 50 T HA 0.578 4.929 4.350 0.002 0.000 0.301 50 T C -2.767 171.935 174.700 0.002 0.000 1.158 50 T CA -1.766 60.337 62.100 0.006 0.000 1.007 50 T CB 1.618 70.488 68.868 0.003 0.000 1.186 50 T HN -0.212 nan 8.240 nan 0.000 0.499 51 P HA -0.095 nan 4.420 nan 0.000 0.215 51 P C 1.091 178.384 177.300 -0.010 0.000 1.163 51 P CA 1.266 64.359 63.100 -0.011 0.000 0.894 51 P CB -0.019 31.671 31.700 -0.017 0.000 0.791 52 D N -0.836 119.558 120.400 -0.010 0.000 2.123 52 D HA -0.156 4.485 4.640 0.002 0.000 0.196 52 D C 2.009 178.305 176.300 -0.006 0.000 0.992 52 D CA 1.734 55.727 54.000 -0.011 0.000 0.833 52 D CB -0.790 40.005 40.800 -0.010 0.000 0.954 52 D HN 0.072 nan 8.370 nan 0.000 0.455 53 A N 0.679 123.499 122.820 0.001 0.000 1.883 53 A HA -0.164 4.157 4.320 0.002 0.000 0.217 53 A C 2.598 180.189 177.584 0.011 0.000 1.186 53 A CA 1.512 53.554 52.037 0.008 0.000 0.624 53 A CB -0.807 18.202 19.000 0.015 0.000 0.822 53 A HN 0.157 nan 8.150 nan 0.000 0.444 54 V N 0.062 119.982 119.914 0.011 0.000 2.295 54 V HA -0.281 3.840 4.120 0.002 0.000 0.246 54 V C 2.616 178.710 176.094 -0.001 0.000 1.049 54 V CA 2.047 64.355 62.300 0.012 0.000 1.024 54 V CB -0.693 31.134 31.823 0.006 0.000 0.648 54 V HN 0.525 nan 8.190 nan 0.000 0.447 55 M N 0.484 120.077 119.600 -0.013 0.000 2.394 55 M HA 0.037 4.518 4.480 0.002 0.000 0.264 55 M C 2.129 178.416 176.300 -0.022 0.000 1.073 55 M CA 1.638 56.924 55.300 -0.024 0.000 1.111 55 M CB -1.632 30.948 32.600 -0.034 0.000 1.401 55 M HN 0.430 nan 8.290 nan 0.000 0.448 56 G N 0.188 108.979 108.800 -0.015 0.000 2.683 56 G HA2 -0.100 3.861 3.960 0.002 0.000 0.213 56 G HA3 -0.100 3.861 3.960 0.002 0.000 0.213 56 G C 0.761 175.652 174.900 -0.015 0.000 1.142 56 G CA -0.225 44.865 45.100 -0.016 0.000 0.793 56 G HN 0.414 nan 8.290 nan 0.000 0.534 57 N N 1.675 120.370 118.700 -0.007 0.000 2.434 57 N HA 0.045 4.786 4.740 0.002 0.000 0.268 57 N C -1.182 174.306 175.510 -0.036 0.000 1.256 57 N CA -1.252 51.792 53.050 -0.010 0.000 0.914 57 N CB 1.852 40.352 38.487 0.021 0.000 1.088 57 N HN 0.034 nan 8.380 nan 0.000 0.478 58 P HA -0.073 nan 4.420 nan 0.000 0.226 58 P C 0.518 177.744 177.300 -0.123 0.000 1.153 58 P CA 1.086 64.144 63.100 -0.069 0.000 0.777 58 P CB 0.482 32.146 31.700 -0.060 0.000 0.794 59 K N -0.447 119.829 120.400 -0.207 0.000 2.186 59 K HA 0.024 4.346 4.320 0.002 0.000 0.202 59 K C 2.079 178.436 176.600 -0.406 0.000 1.052 59 K CA 0.572 56.578 56.287 -0.467 0.000 0.965 59 K CB -0.368 31.637 32.500 -0.825 0.000 0.746 59 K HN -0.041 nan 8.250 nan 0.000 0.457 60 V N 2.183 122.029 119.914 -0.113 0.000 2.261 60 V HA -0.277 3.844 4.120 0.002 0.000 0.246 60 V C 2.053 178.172 176.094 0.042 0.000 1.047 60 V CA 1.775 64.134 62.300 0.098 0.000 1.015 60 V CB -0.366 31.501 31.823 0.073 0.000 0.642 60 V HN 0.279 nan 8.190 nan 0.000 0.446 61 K N 0.202 120.595 120.400 -0.011 0.000 2.032 61 K HA -0.175 4.146 4.320 0.002 0.000 0.209 61 K C 2.292 178.894 176.600 0.004 0.000 1.048 61 K CA 1.639 57.917 56.287 -0.015 0.000 0.927 61 K CB -0.464 32.019 32.500 -0.028 0.000 0.712 61 K HN 0.482 nan 8.250 nan 0.000 0.441 62 A N 0.882 123.702 122.820 -0.000 0.000 1.898 62 A HA -0.206 4.115 4.320 0.002 0.000 0.216 62 A C 1.994 179.649 177.584 0.118 0.000 1.181 62 A CA 1.726 53.781 52.037 0.029 0.000 0.620 62 A CB -0.693 18.302 19.000 -0.009 0.000 0.819 62 A HN 0.347 nan 8.150 nan 0.000 0.442 63 H N -0.010 119.080 119.070 0.035 0.000 2.357 63 H HA -0.006 4.551 4.556 0.002 0.000 0.301 63 H C 2.182 177.591 175.328 0.136 0.000 1.082 63 H CA 1.500 57.640 56.048 0.153 0.000 1.342 63 H CB -0.799 29.182 29.762 0.365 0.000 1.389 63 H HN 0.312 nan 8.280 nan 0.000 0.511 64 G N 0.628 109.417 108.800 -0.018 0.000 2.476 64 G HA2 -0.380 3.581 3.960 0.002 0.000 0.218 64 G HA3 -0.380 3.581 3.960 0.002 0.000 0.218 64 G C 1.810 176.688 174.900 -0.036 0.000 1.164 64 G CA 1.049 46.099 45.100 -0.085 0.000 0.768 64 G HN 0.479 nan 8.290 nan 0.000 0.560 65 K N 0.253 120.659 120.400 0.011 0.000 2.063 65 K HA -0.098 4.223 4.320 0.002 0.000 0.208 65 K C 2.502 179.151 176.600 0.082 0.000 1.048 65 K CA 1.595 57.905 56.287 0.038 0.000 0.928 65 K CB -0.164 32.358 32.500 0.037 0.000 0.713 65 K HN 0.231 nan 8.250 nan 0.000 0.442 66 K N -0.048 120.417 120.400 0.109 0.000 2.057 66 K HA -0.088 4.233 4.320 0.002 0.000 0.207 66 K C 1.875 178.563 176.600 0.147 0.000 1.049 66 K CA 1.180 57.560 56.287 0.155 0.000 0.931 66 K CB 0.039 32.686 32.500 0.245 0.000 0.714 66 K HN -0.028 nan 8.250 nan 0.000 0.440 67 V N 0.863 120.815 119.914 0.063 0.000 2.295 67 V HA -0.247 3.874 4.120 0.002 0.000 0.246 67 V C 2.054 178.242 176.094 0.157 0.000 1.049 67 V CA 1.518 63.856 62.300 0.063 0.000 1.024 67 V CB -0.338 31.439 31.823 -0.077 0.000 0.648 67 V HN 0.248 nan 8.190 nan 0.000 0.447 68 L N 0.837 122.146 121.223 0.143 0.000 2.141 68 L HA -0.020 4.321 4.340 0.002 0.000 0.209 68 L C 2.465 179.552 176.870 0.362 0.000 1.094 68 L CA 2.037 57.037 54.840 0.267 0.000 0.763 68 L CB -1.328 40.850 42.059 0.199 0.000 0.908 68 L HN 0.351 nan 8.230 nan 0.000 0.437 69 G N -1.146 107.805 108.800 0.252 0.000 2.440 69 G HA2 -0.294 3.667 3.960 0.002 0.000 0.218 69 G HA3 -0.294 3.667 3.960 0.002 0.000 0.218 69 G C 1.670 176.722 174.900 0.253 0.000 1.154 69 G CA 0.837 46.081 45.100 0.241 0.000 0.767 69 G HN 0.512 nan 8.290 nan 0.000 0.552 70 A N -0.034 122.943 122.820 0.261 0.000 1.930 70 A HA 0.161 4.482 4.320 0.002 0.000 0.217 70 A C 2.159 179.956 177.584 0.356 0.000 1.175 70 A CA 1.311 53.518 52.037 0.283 0.000 0.627 70 A CB -0.471 18.723 19.000 0.324 0.000 0.815 70 A HN 0.351 nan 8.150 nan 0.000 0.443 71 F N 0.974 121.047 119.950 0.205 0.000 2.171 71 F HA -0.134 4.394 4.527 0.002 0.000 0.300 71 F C 2.619 178.409 175.800 -0.017 0.000 1.090 71 F CA 1.702 59.777 58.000 0.126 0.000 1.293 71 F CB -0.123 38.923 39.000 0.077 0.000 1.013 71 F HN 0.198 nan 8.300 nan 0.000 0.486 72 S N -0.007 115.845 115.700 0.253 0.000 2.370 72 S HA -0.222 4.249 4.470 0.002 0.000 0.226 72 S C 1.578 176.192 174.600 0.024 0.000 1.033 72 S CA 1.575 59.851 58.200 0.127 0.000 1.011 72 S CB -0.433 63.013 63.200 0.409 0.000 0.852 72 S HN 0.412 nan 8.310 nan 0.000 0.457 73 D N 0.904 121.343 120.400 0.065 0.000 2.117 73 D HA -0.036 4.605 4.640 0.002 0.000 0.197 73 D C 2.103 178.421 176.300 0.030 0.000 0.987 73 D CA 1.217 55.249 54.000 0.052 0.000 0.829 73 D CB -0.747 40.010 40.800 -0.072 0.000 0.961 73 D HN 0.447 nan 8.370 nan 0.000 0.460 74 G N 0.236 108.949 108.800 -0.145 0.000 2.422 74 G HA2 -0.173 3.788 3.960 0.002 0.000 0.218 74 G HA3 -0.173 3.788 3.960 0.002 0.000 0.218 74 G C 1.685 176.486 174.900 -0.164 0.000 1.140 74 G CA 0.172 45.164 45.100 -0.179 0.000 0.775 74 G HN 0.268 nan 8.290 nan 0.000 0.545 75 L N 0.395 121.464 121.223 -0.256 0.000 2.141 75 L HA 0.025 4.366 4.340 0.002 0.000 0.209 75 L C 3.162 179.922 176.870 -0.185 0.000 1.094 75 L CA 0.874 55.542 54.840 -0.286 0.000 0.763 75 L CB -0.218 41.578 42.059 -0.438 0.000 0.908 75 L HN 0.322 nan 8.230 nan 0.000 0.437 76 A N -1.305 121.429 122.820 -0.143 0.000 2.169 76 A HA -0.075 4.246 4.320 0.002 0.000 0.212 76 A C 0.728 178.088 177.584 -0.374 0.000 1.153 76 A CA 0.584 52.483 52.037 -0.230 0.000 0.756 76 A CB -0.510 18.339 19.000 -0.251 0.000 0.813 76 A HN 0.497 nan 8.150 nan 0.000 0.471 77 H N -1.120 117.856 119.070 -0.155 0.000 2.505 77 H HA 0.381 4.938 4.556 0.002 0.000 0.260 77 H C 0.870 176.113 175.328 -0.141 0.000 1.168 77 H CA -0.398 55.562 56.048 -0.147 0.000 0.945 77 H CB -0.007 29.643 29.762 -0.185 0.000 1.800 77 H HN 0.240 nan 8.280 nan 0.000 0.586 78 L N -0.144 121.042 121.223 -0.061 0.000 2.349 78 L HA -0.183 4.158 4.340 0.002 0.000 0.220 78 L C 0.692 177.530 176.870 -0.054 0.000 1.130 78 L CA 1.576 56.369 54.840 -0.078 0.000 0.791 78 L CB 0.083 42.076 42.059 -0.110 0.000 0.918 78 L HN 0.430 nan 8.230 nan 0.000 0.444 79 D N -1.442 118.935 120.400 -0.039 0.000 2.349 79 D HA -0.051 4.590 4.640 0.002 0.000 0.215 79 D C 0.632 176.918 176.300 -0.024 0.000 1.016 79 D CA 0.396 54.377 54.000 -0.032 0.000 0.870 79 D CB 0.182 40.963 40.800 -0.032 0.000 0.917 79 D HN 0.055 nan 8.370 nan 0.000 0.524 80 N N 0.144 118.834 118.700 -0.017 0.000 2.651 80 N HA 0.154 4.895 4.740 0.002 0.000 0.277 80 N C 0.491 175.970 175.510 -0.051 0.000 1.787 80 N CA -0.048 52.985 53.050 -0.028 0.000 0.818 80 N CB 0.153 38.629 38.487 -0.018 0.000 1.316 80 N HN -0.034 nan 8.380 nan 0.000 0.503 81 L N 0.049 121.254 121.223 -0.030 0.000 2.042 81 L HA -0.175 4.166 4.340 0.002 0.000 0.210 81 L C 2.055 178.963 176.870 0.064 0.000 1.076 81 L CA 1.161 56.017 54.840 0.028 0.000 0.749 81 L CB -0.165 41.950 42.059 0.093 0.000 0.893 81 L HN 0.213 nan 8.230 nan 0.000 0.432 82 K N 0.337 120.742 120.400 0.009 0.000 2.015 82 K HA -0.183 4.138 4.320 0.002 0.000 0.216 82 K C 2.042 178.670 176.600 0.048 0.000 1.052 82 K CA 1.805 58.098 56.287 0.010 0.000 0.937 82 K CB -0.886 31.542 32.500 -0.119 0.000 0.719 82 K HN 0.374 nan 8.250 nan 0.000 0.446 83 G N -1.012 107.780 108.800 -0.013 0.000 2.408 83 G HA2 -0.214 3.747 3.960 0.002 0.000 0.217 83 G HA3 -0.214 3.747 3.960 0.002 0.000 0.217 83 G C 1.453 176.282 174.900 -0.118 0.000 1.150 83 G CA 1.360 46.440 45.100 -0.033 0.000 0.776 83 G HN 0.306 nan 8.290 nan 0.000 0.542 84 T N 0.503 114.910 114.554 -0.244 0.000 2.915 84 T HA -0.010 4.341 4.350 0.002 0.000 0.269 84 T C 1.338 175.721 174.700 -0.527 0.000 1.071 84 T CA 0.705 62.492 62.100 -0.522 0.000 1.132 84 T CB -0.192 68.195 68.868 -0.802 0.000 0.878 84 T HN 0.232 nan 8.240 nan 0.000 0.479 85 F N 0.134 120.023 119.950 -0.100 0.000 2.661 85 F HA 0.566 5.095 4.527 0.002 0.000 0.306 85 F C 1.887 177.676 175.800 -0.019 0.000 1.094 85 F CA -1.148 56.806 58.000 -0.076 0.000 1.254 85 F CB -0.445 38.493 39.000 -0.104 0.000 1.040 85 F HN 0.051 nan 8.300 nan 0.000 0.562 86 A N 0.198 123.098 122.820 0.133 0.000 1.883 86 A HA -0.215 4.106 4.320 0.002 0.000 0.217 86 A C 2.280 179.922 177.584 0.096 0.000 1.186 86 A CA 2.671 54.782 52.037 0.123 0.000 0.624 86 A CB -1.182 17.870 19.000 0.087 0.000 0.822 86 A HN 0.358 nan 8.150 nan 0.000 0.444 87 T N -0.576 114.021 114.554 0.070 0.000 2.777 87 T HA -0.091 4.260 4.350 0.002 0.000 0.266 87 T C 1.682 176.441 174.700 0.097 0.000 1.040 87 T CA 1.349 63.486 62.100 0.062 0.000 1.141 87 T CB -0.377 68.514 68.868 0.039 0.000 0.868 87 T HN 0.135 nan 8.240 nan 0.000 0.444 88 L N 1.426 122.737 121.223 0.146 0.000 2.083 88 L HA 0.013 4.354 4.340 0.002 0.000 0.209 88 L C 2.867 179.873 176.870 0.228 0.000 1.083 88 L CA 1.194 56.160 54.840 0.211 0.000 0.752 88 L CB -1.460 40.739 42.059 0.232 0.000 0.899 88 L HN 0.324 nan 8.230 nan 0.000 0.433 89 S N -0.628 115.162 115.700 0.150 0.000 2.343 89 S HA -0.222 4.249 4.470 0.002 0.000 0.219 89 S C 1.903 176.545 174.600 0.069 0.000 1.033 89 S CA 1.566 59.862 58.200 0.160 0.000 1.014 89 S CB -0.119 63.190 63.200 0.181 0.000 0.915 89 S HN 0.519 nan 8.310 nan 0.000 0.435 90 E N 0.312 120.529 120.200 0.029 0.000 2.097 90 E HA -0.213 4.138 4.350 0.002 0.000 0.196 90 E C 2.105 178.662 176.600 -0.071 0.000 1.000 90 E CA 1.534 57.908 56.400 -0.043 0.000 0.804 90 E CB -0.347 29.357 29.700 0.007 0.000 0.740 90 E HN 0.448 nan 8.360 nan 0.000 0.454 91 L N 0.411 121.635 121.223 0.001 0.000 2.017 91 L HA -0.193 4.149 4.340 0.002 0.000 0.208 91 L C 1.995 178.804 176.870 -0.103 0.000 1.073 91 L CA 1.987 56.800 54.840 -0.045 0.000 0.745 91 L CB -0.315 41.739 42.059 -0.009 0.000 0.894 91 L HN 0.095 nan 8.230 nan 0.000 0.432 92 H N -2.218 116.816 119.070 -0.060 0.000 2.491 92 H HA -0.134 4.423 4.556 0.002 0.000 0.290 92 H C 2.228 177.478 175.328 -0.129 0.000 1.050 92 H CA 1.442 57.492 56.048 0.004 0.000 1.309 92 H CB -0.358 29.567 29.762 0.272 0.000 1.392 92 H HN 0.552 nan 8.280 nan 0.000 0.554 93 C N 0.038 119.128 119.300 -0.350 0.000 2.668 93 C HA -0.041 4.420 4.460 0.002 0.000 0.283 93 C C 2.191 176.929 174.990 -0.420 0.000 1.317 93 C CA 0.632 59.195 59.018 -0.759 0.000 1.696 93 C CB -0.299 26.557 27.740 -1.473 0.000 2.138 93 C HN 0.516 nan 8.230 nan 0.000 0.520 94 D N 0.549 120.748 120.400 -0.335 0.000 2.183 94 D HA -0.040 4.601 4.640 0.002 0.000 0.203 94 D C 1.997 178.127 176.300 -0.284 0.000 0.969 94 D CA 1.194 55.077 54.000 -0.196 0.000 0.842 94 D CB -0.231 40.525 40.800 -0.073 0.000 0.957 94 D HN 0.411 nan 8.370 nan 0.000 0.484 95 K N -0.175 120.020 120.400 -0.341 0.000 2.244 95 K HA 0.257 4.578 4.320 0.002 0.000 0.200 95 K C 2.026 178.301 176.600 -0.543 0.000 1.052 95 K CA 0.200 56.278 56.287 -0.348 0.000 0.980 95 K CB 0.047 32.435 32.500 -0.186 0.000 0.838 95 K HN 0.064 nan 8.250 nan 0.000 0.481 96 L N 0.034 120.958 121.223 -0.498 0.000 2.477 96 L HA 0.121 4.462 4.340 0.002 0.000 0.220 96 L C -0.396 176.330 176.870 -0.239 0.000 1.106 96 L CA -0.007 54.624 54.840 -0.349 0.000 0.851 96 L CB -0.353 41.526 42.059 -0.300 0.000 0.994 96 L HN 0.375 nan 8.230 nan 0.000 0.462 97 H N -0.828 118.256 119.070 0.023 0.000 2.756 97 H HA -0.100 4.457 4.556 0.002 0.000 0.315 97 H C -0.368 175.051 175.328 0.152 0.000 1.210 97 H CA 0.119 56.219 56.048 0.085 0.000 1.150 97 H CB -2.200 27.616 29.762 0.090 0.000 1.463 97 H HN 0.056 nan 8.280 nan 0.000 0.427 98 V N 1.507 121.478 119.914 0.095 0.000 2.364 98 V HA 0.042 4.164 4.120 0.002 0.000 0.272 98 V C 0.997 177.046 176.094 -0.075 0.000 1.036 98 V CA -0.603 61.614 62.300 -0.138 0.000 0.880 98 V CB 1.759 33.419 31.823 -0.273 0.000 0.991 98 V HN 0.312 nan 8.190 nan 0.000 0.460 99 D N 8.086 128.424 120.400 -0.103 0.000 2.412 99 D HA 0.075 4.716 4.640 0.002 0.000 0.257 99 D C -1.439 174.506 176.300 -0.591 0.000 1.217 99 D CA -1.682 52.181 54.000 -0.227 0.000 0.897 99 D CB 1.722 42.467 40.800 -0.093 0.000 1.132 99 D HN 0.237 nan 8.370 nan 0.000 0.493 100 P HA -0.137 nan 4.420 nan 0.000 0.223 100 P C 0.946 177.769 177.300 -0.796 0.000 1.144 100 P CA 0.675 62.984 63.100 -1.318 0.000 0.783 100 P CB 0.309 31.458 31.700 -0.917 0.000 0.771 101 E N 0.244 120.166 120.200 -0.463 0.000 2.209 101 E HA -0.180 4.171 4.350 0.002 0.000 0.196 101 E C 1.410 177.859 176.600 -0.251 0.000 0.993 101 E CA 1.290 57.527 56.400 -0.272 0.000 0.819 101 E CB -1.023 28.566 29.700 -0.185 0.000 0.745 101 E HN 0.324 nan 8.360 nan 0.000 0.477 102 N N -1.075 117.429 118.700 -0.327 0.000 2.396 102 N HA -0.075 4.666 4.740 0.002 0.000 0.180 102 N C 0.903 176.385 175.510 -0.046 0.000 1.028 102 N CA 0.547 53.482 53.050 -0.192 0.000 0.893 102 N CB -0.074 38.319 38.487 -0.156 0.000 0.967 102 N HN 0.113 nan 8.380 nan 0.000 0.440 103 F N 1.239 121.114 119.950 -0.125 0.000 2.171 103 F HA -0.037 4.491 4.527 0.002 0.000 0.300 103 F C 2.231 177.980 175.800 -0.086 0.000 1.090 103 F CA 0.813 58.742 58.000 -0.118 0.000 1.293 103 F CB -0.664 38.240 39.000 -0.160 0.000 1.013 103 F HN -0.028 nan 8.300 nan 0.000 0.486 104 R N 0.099 120.638 120.500 0.066 0.000 2.092 104 R HA -0.099 4.242 4.340 0.002 0.000 0.231 104 R C 2.266 178.559 176.300 -0.012 0.000 1.119 104 R CA 0.980 57.093 56.100 0.021 0.000 0.970 104 R CB -0.478 29.811 30.300 -0.018 0.000 0.864 104 R HN 0.279 nan 8.270 nan 0.000 0.440 105 L N 0.153 121.323 121.223 -0.089 0.000 2.017 105 L HA -0.211 4.131 4.340 0.002 0.000 0.208 105 L C 2.319 179.181 176.870 -0.013 0.000 1.073 105 L CA 0.801 55.533 54.840 -0.180 0.000 0.745 105 L CB -0.564 41.220 42.059 -0.458 0.000 0.894 105 L HN 0.218 nan 8.230 nan 0.000 0.432 106 L N 0.569 121.814 121.223 0.037 0.000 2.083 106 L HA -0.055 4.286 4.340 0.002 0.000 0.209 106 L C 2.330 179.228 176.870 0.047 0.000 1.083 106 L CA 2.034 56.914 54.840 0.067 0.000 0.752 106 L CB -1.168 40.942 42.059 0.085 0.000 0.899 106 L HN 0.135 nan 8.230 nan 0.000 0.433 107 G N -0.706 108.131 108.800 0.061 0.000 2.421 107 G HA2 -0.300 3.661 3.960 0.002 0.000 0.216 107 G HA3 -0.300 3.661 3.960 0.002 0.000 0.216 107 G C 1.440 176.386 174.900 0.077 0.000 1.171 107 G CA 0.776 45.922 45.100 0.078 0.000 0.775 107 G HN 0.450 nan 8.290 nan 0.000 0.543 108 N N 0.235 118.983 118.700 0.079 0.000 2.244 108 N HA -0.062 4.679 4.740 0.002 0.000 0.183 108 N C 2.298 177.862 175.510 0.091 0.000 1.016 108 N CA 0.764 53.872 53.050 0.095 0.000 0.866 108 N CB -0.324 38.221 38.487 0.098 0.000 0.980 108 N HN 0.189 nan 8.380 nan 0.000 0.430 109 V N 1.458 121.430 119.914 0.098 0.000 2.358 109 V HA -0.166 3.955 4.120 0.002 0.000 0.246 109 V C 2.367 178.465 176.094 0.007 0.000 1.047 109 V CA 0.971 63.321 62.300 0.083 0.000 1.035 109 V CB -0.535 31.356 31.823 0.114 0.000 0.658 109 V HN 0.204 nan 8.190 nan 0.000 0.452 110 L N 0.132 121.344 121.223 -0.018 0.000 2.012 110 L HA -0.151 4.190 4.340 0.002 0.000 0.210 110 L C 2.348 179.159 176.870 -0.098 0.000 1.073 110 L CA 2.037 56.823 54.840 -0.090 0.000 0.748 110 L CB -0.638 41.331 42.059 -0.150 0.000 0.891 110 L HN 0.116 nan 8.230 nan 0.000 0.431 111 V N -0.949 118.950 119.914 -0.025 0.000 2.343 111 V HA -0.352 3.769 4.120 0.002 0.000 0.247 111 V C 2.654 178.664 176.094 -0.141 0.000 1.051 111 V CA 1.927 64.216 62.300 -0.019 0.000 1.036 111 V CB -0.805 31.116 31.823 0.163 0.000 0.654 111 V HN 0.696 nan 8.190 nan 0.000 0.451 112 C N -0.763 118.507 119.300 -0.049 0.000 2.422 112 C HA -0.097 4.364 4.460 0.002 0.000 0.279 112 C C 2.720 177.662 174.990 -0.080 0.000 1.305 112 C CA 0.796 59.786 59.018 -0.046 0.000 1.757 112 C CB -0.861 26.890 27.740 0.018 0.000 1.962 112 C HN 0.455 nan 8.230 nan 0.000 0.499 113 V N 0.677 120.528 119.914 -0.104 0.000 2.323 113 V HA -0.181 3.940 4.120 0.002 0.000 0.244 113 V C 2.335 178.338 176.094 -0.153 0.000 1.041 113 V CA 1.683 63.922 62.300 -0.101 0.000 1.025 113 V CB -0.569 31.168 31.823 -0.143 0.000 0.656 113 V HN 0.536 nan 8.190 nan 0.000 0.451 114 L N 0.174 121.216 121.223 -0.301 0.000 2.042 114 L HA -0.204 4.137 4.340 0.002 0.000 0.210 114 L C 2.704 179.298 176.870 -0.459 0.000 1.076 114 L CA 1.702 56.331 54.840 -0.352 0.000 0.749 114 L CB -0.757 40.971 42.059 -0.550 0.000 0.893 114 L HN 0.377 nan 8.230 nan 0.000 0.432 115 A N -0.854 121.511 122.820 -0.757 0.000 1.898 115 A HA -0.282 4.039 4.320 0.002 0.000 0.216 115 A C 2.100 179.634 177.584 -0.084 0.000 1.181 115 A CA 1.753 53.508 52.037 -0.470 0.000 0.620 115 A CB -0.904 17.927 19.000 -0.282 0.000 0.819 115 A HN 0.539 nan 8.150 nan 0.000 0.442 116 H N -1.670 117.315 119.070 -0.142 0.000 2.387 116 H HA -0.173 4.384 4.556 0.002 0.000 0.299 116 H C 2.036 177.275 175.328 -0.148 0.000 1.099 116 H CA 1.994 57.981 56.048 -0.101 0.000 1.315 116 H CB -0.104 29.613 29.762 -0.075 0.000 1.380 116 H HN 0.652 nan 8.280 nan 0.000 0.513 117 H N -1.722 117.300 119.070 -0.080 0.000 2.482 117 H HA -0.051 4.506 4.556 0.002 0.000 0.286 117 H C 0.819 175.842 175.328 -0.507 0.000 1.017 117 H CA 1.076 56.913 56.048 -0.352 0.000 1.322 117 H CB 0.390 29.747 29.762 -0.676 0.000 1.426 117 H HN 0.413 nan 8.280 nan 0.000 0.546 118 F N -0.406 119.586 119.950 0.070 0.000 2.706 118 F HA 0.208 4.736 4.527 0.002 0.000 0.308 118 F C 1.930 177.775 175.800 0.074 0.000 1.095 118 F CA 0.465 58.510 58.000 0.075 0.000 1.244 118 F CB 0.319 39.387 39.000 0.113 0.000 1.063 118 F HN 0.163 nan 8.300 nan 0.000 0.582 119 G N 1.623 110.526 108.800 0.171 0.000 2.690 119 G HA2 -0.432 3.529 3.960 0.002 0.000 0.334 119 G HA3 -0.432 3.529 3.960 0.002 0.000 0.334 119 G C 1.566 176.568 174.900 0.171 0.000 1.250 119 G CA 0.935 46.104 45.100 0.115 0.000 0.994 119 G HN 0.176 nan 8.290 nan 0.000 0.549 120 K N 1.065 121.538 120.400 0.123 0.000 2.160 120 K HA -0.093 4.228 4.320 0.002 0.000 0.206 120 K C 2.236 178.916 176.600 0.133 0.000 1.047 120 K CA 1.746 58.098 56.287 0.108 0.000 0.930 120 K CB -0.365 32.179 32.500 0.073 0.000 0.720 120 K HN 0.742 nan 8.250 nan 0.000 0.450 121 E N -0.327 119.979 120.200 0.176 0.000 2.347 121 E HA -0.072 4.279 4.350 0.002 0.000 0.196 121 E C -0.158 176.550 176.600 0.180 0.000 1.008 121 E CA -0.039 56.454 56.400 0.156 0.000 0.852 121 E CB 0.019 29.821 29.700 0.169 0.000 0.783 121 E HN 0.100 nan 8.360 nan 0.000 0.505 122 F N 2.474 122.479 119.950 0.092 0.000 2.606 122 F HA 0.061 4.589 4.527 0.001 0.000 0.347 122 F C 0.438 176.277 175.800 0.065 0.000 1.207 122 F CA -0.449 57.596 58.000 0.075 0.000 1.306 122 F CB -0.317 38.752 39.000 0.116 0.000 1.657 122 F HN -0.220 nan 8.300 nan 0.000 0.606 123 T N 1.123 115.651 114.554 -0.045 0.000 2.802 123 T HA 0.137 4.488 4.350 0.002 0.000 0.305 123 T C -1.565 173.049 174.700 -0.143 0.000 1.053 123 T CA -1.271 60.798 62.100 -0.052 0.000 1.058 123 T CB 0.829 69.672 68.868 -0.042 0.000 0.988 123 T HN 0.152 nan 8.240 nan 0.000 0.539 124 P HA -0.023 nan 4.420 nan 0.000 0.215 124 P C -1.448 175.792 177.300 -0.100 0.000 1.157 124 P CA 1.258 64.316 63.100 -0.071 0.000 0.874 124 P CB -1.235 30.451 31.700 -0.022 0.000 0.790 125 P HA -0.108 nan 4.420 nan 0.000 0.215 125 P C 1.620 178.850 177.300 -0.116 0.000 1.153 125 P CA 1.076 64.127 63.100 -0.081 0.000 0.853 125 P CB -0.494 31.169 31.700 -0.061 0.000 0.788 126 V N 0.005 119.814 119.914 -0.174 0.000 2.358 126 V HA -0.261 3.860 4.120 0.002 0.000 0.246 126 V C 2.753 178.671 176.094 -0.293 0.000 1.047 126 V CA 1.894 64.072 62.300 -0.203 0.000 1.035 126 V CB -1.289 30.384 31.823 -0.250 0.000 0.658 126 V HN 0.188 nan 8.190 nan 0.000 0.452 127 Q N 0.188 119.666 119.800 -0.536 0.000 2.096 127 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 127 Q C 2.245 178.221 176.000 -0.041 0.000 0.982 127 Q CA 2.166 57.724 55.803 -0.408 0.000 0.850 127 Q CB -0.295 28.300 28.738 -0.239 0.000 0.901 127 Q HN 0.618 nan 8.270 nan 0.000 0.422 128 A N 0.710 123.499 122.820 -0.051 0.000 1.933 128 A HA -0.111 4.210 4.320 0.002 0.000 0.218 128 A C 2.279 179.864 177.584 0.001 0.000 1.175 128 A CA 1.687 53.722 52.037 -0.004 0.000 0.628 128 A CB -0.942 18.045 19.000 -0.021 0.000 0.814 128 A HN 0.579 nan 8.150 nan 0.000 0.444 129 A N -1.693 121.106 122.820 -0.035 0.000 1.933 129 A HA -0.070 4.252 4.320 0.002 0.000 0.218 129 A C 2.077 179.611 177.584 -0.083 0.000 1.175 129 A CA 1.505 53.491 52.037 -0.086 0.000 0.628 129 A CB -0.734 18.184 19.000 -0.137 0.000 0.814 129 A HN 0.575 nan 8.150 nan 0.000 0.444 130 Y N 0.149 120.463 120.300 0.024 0.000 2.314 130 Y HA -0.170 4.381 4.550 0.002 0.000 0.293 130 Y C 2.809 178.787 175.900 0.131 0.000 1.129 130 Y CA 1.590 59.766 58.100 0.126 0.000 1.201 130 Y CB -0.016 38.596 38.460 0.253 0.000 0.999 130 Y HN 0.312 nan 8.280 nan 0.000 0.541 131 Q N 0.579 120.517 119.800 0.230 0.000 2.096 131 Q HA -0.209 4.132 4.340 0.002 0.000 0.204 131 Q C 2.017 178.080 176.000 0.105 0.000 0.982 131 Q CA 1.533 57.435 55.803 0.165 0.000 0.850 131 Q CB -0.353 28.457 28.738 0.121 0.000 0.901 131 Q HN 0.498 nan 8.270 nan 0.000 0.422 132 K N 0.009 120.443 120.400 0.056 0.000 2.057 132 K HA -0.097 4.224 4.320 0.002 0.000 0.207 132 K C 2.228 178.832 176.600 0.007 0.000 1.049 132 K CA 1.312 57.611 56.287 0.021 0.000 0.931 132 K CB -0.142 32.347 32.500 -0.017 0.000 0.714 132 K HN -0.020 nan 8.250 nan 0.000 0.440 133 V N 0.803 120.715 119.914 -0.005 0.000 2.343 133 V HA -0.207 3.914 4.120 0.002 0.000 0.247 133 V C 2.199 178.310 176.094 0.027 0.000 1.051 133 V CA 1.447 63.722 62.300 -0.041 0.000 1.036 133 V CB -0.278 31.490 31.823 -0.093 0.000 0.654 133 V HN 0.107 nan 8.190 nan 0.000 0.451 134 V N 0.075 120.093 119.914 0.172 0.000 2.427 134 V HA -0.210 3.911 4.120 0.002 0.000 0.248 134 V C 2.630 178.782 176.094 0.096 0.000 1.051 134 V CA 1.853 64.287 62.300 0.223 0.000 1.048 134 V CB -0.716 31.273 31.823 0.277 0.000 0.666 134 V HN 0.557 nan 8.190 nan 0.000 0.456 135 A N 0.204 123.063 122.820 0.066 0.000 1.898 135 A HA -0.057 4.264 4.320 0.002 0.000 0.216 135 A C 2.405 179.986 177.584 -0.004 0.000 1.181 135 A CA 1.782 53.839 52.037 0.033 0.000 0.620 135 A CB -1.133 17.886 19.000 0.032 0.000 0.819 135 A HN 0.517 nan 8.150 nan 0.000 0.442 136 G N -0.637 108.150 108.800 -0.021 0.000 2.422 136 G HA2 -0.086 3.875 3.960 0.002 0.000 0.218 136 G HA3 -0.086 3.875 3.960 0.002 0.000 0.218 136 G C 1.487 176.334 174.900 -0.089 0.000 1.146 136 G CA 1.230 46.301 45.100 -0.048 0.000 0.769 136 G HN 0.307 nan 8.290 nan 0.000 0.547 137 V N 1.445 121.275 119.914 -0.140 0.000 2.307 137 V HA -0.086 4.036 4.120 0.002 0.000 0.245 137 V C 3.319 179.228 176.094 -0.308 0.000 1.045 137 V CA 1.900 64.019 62.300 -0.303 0.000 1.024 137 V CB -0.824 30.770 31.823 -0.382 0.000 0.651 137 V HN 0.469 nan 8.190 nan 0.000 0.449 138 A N 0.497 123.229 122.820 -0.146 0.000 1.873 138 A HA -0.332 3.989 4.320 0.002 0.000 0.218 138 A C 2.037 179.614 177.584 -0.011 0.000 1.193 138 A CA 2.605 54.610 52.037 -0.053 0.000 0.629 138 A CB -1.023 18.011 19.000 0.055 0.000 0.826 138 A HN 0.699 nan 8.150 nan 0.000 0.447 139 N N -0.153 118.536 118.700 -0.019 0.000 2.104 139 N HA -0.097 4.645 4.740 0.002 0.000 0.190 139 N C 1.973 177.488 175.510 0.008 0.000 1.024 139 N CA 1.042 54.093 53.050 0.002 0.000 0.853 139 N CB -0.255 38.224 38.487 -0.013 0.000 1.008 139 N HN 0.532 nan 8.380 nan 0.000 0.424 140 A N 1.297 124.090 122.820 -0.045 0.000 1.877 140 A HA -0.070 4.251 4.320 0.002 0.000 0.216 140 A C 2.110 179.707 177.584 0.023 0.000 1.186 140 A CA 0.952 52.988 52.037 -0.001 0.000 0.620 140 A CB -0.751 18.272 19.000 0.040 0.000 0.822 140 A HN 0.197 nan 8.150 nan 0.000 0.443 141 L N -0.961 120.156 121.223 -0.177 0.000 2.261 141 L HA -0.185 4.156 4.340 0.002 0.000 0.216 141 L C 2.671 179.654 176.870 0.189 0.000 1.114 141 L CA 0.872 55.578 54.840 -0.223 0.000 0.777 141 L CB -0.210 41.311 42.059 -0.898 0.000 0.910 141 L HN 0.476 nan 8.230 nan 0.000 0.440 142 A N -2.283 120.672 122.820 0.224 0.000 2.220 142 A HA -0.109 4.212 4.320 0.002 0.000 0.211 142 A C 2.041 179.810 177.584 0.308 0.000 1.176 142 A CA 0.082 52.245 52.037 0.211 0.000 0.834 142 A CB -0.647 18.357 19.000 0.007 0.000 0.868 142 A HN 0.454 nan 8.150 nan 0.000 0.488 143 H N 0.456 119.624 119.070 0.164 0.000 2.390 143 H HA -0.088 4.469 4.556 0.002 0.000 0.298 143 H C 0.765 176.193 175.328 0.167 0.000 1.106 143 H CA 1.440 57.568 56.048 0.133 0.000 1.297 143 H CB 0.282 30.102 29.762 0.096 0.000 1.375 143 H HN 0.211 nan 8.280 nan 0.000 0.509 144 K N 0.449 120.927 120.400 0.129 0.000 2.374 144 K HA 0.005 4.326 4.320 0.002 0.000 0.196 144 K C -0.444 176.205 176.600 0.082 0.000 1.023 144 K CA -0.207 56.091 56.287 0.018 0.000 1.103 144 K CB -0.238 32.279 32.500 0.027 0.000 0.848 144 K HN 0.226 nan 8.250 nan 0.000 0.528 145 Y N 2.387 122.689 120.300 0.002 0.000 2.717 145 Y HA -0.080 4.471 4.550 0.002 0.000 0.330 145 Y C 1.170 177.046 175.900 -0.040 0.000 1.217 145 Y CA 0.384 58.447 58.100 -0.062 0.000 1.506 145 Y CB 0.115 38.559 38.460 -0.027 0.000 1.268 145 Y HN 0.289 nan 8.280 nan 0.000 0.561 146 H N 0.000 119.108 119.070 0.063 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.073 56.048 0.042 0.000 1.023 146 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496