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 1qi8_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEAYGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAQGKKVLGA 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 0.000 175.770 176.300 -0.884 0.000 1.140 1 M CA 0.000 54.794 55.300 -0.843 0.000 0.988 1 M CB 0.000 32.401 32.600 -0.331 0.000 1.302 2 H N 3.918 122.967 119.070 -0.034 0.000 3.128 2 H HA 0.602 5.160 4.556 0.002 0.000 0.336 2 H C -1.835 173.469 175.328 -0.040 0.000 1.026 2 H CA -0.738 55.289 56.048 -0.035 0.000 1.376 2 H CB 0.840 30.586 29.762 -0.027 0.000 1.882 2 H HN 0.576 nan 8.280 nan 0.000 0.479 3 L N 2.356 123.618 121.223 0.064 0.000 2.334 3 L HA 0.612 4.953 4.340 0.003 0.000 0.276 3 L C 0.551 177.426 176.870 0.008 0.000 1.014 3 L CA -0.982 53.868 54.840 0.017 0.000 0.815 3 L CB 2.144 44.182 42.059 -0.036 0.000 1.268 3 L HN 0.886 nan 8.230 nan 0.000 0.428 4 T N -1.461 113.091 114.554 -0.004 0.000 2.788 4 T HA 0.219 4.571 4.350 0.003 0.000 0.287 4 T C -1.984 172.705 174.700 -0.019 0.000 1.007 4 T CA -1.511 60.582 62.100 -0.011 0.000 1.005 4 T CB 0.844 69.703 68.868 -0.015 0.000 1.012 4 T HN 0.343 nan 8.240 nan 0.000 0.530 5 P HA -0.070 nan 4.420 nan 0.000 0.218 5 P C 1.470 178.756 177.300 -0.023 0.000 1.148 5 P CA 0.935 64.022 63.100 -0.022 0.000 0.822 5 P CB 0.087 31.777 31.700 -0.017 0.000 0.784 6 E N 0.009 120.197 120.200 -0.021 0.000 2.051 6 E HA -0.213 4.139 4.350 0.003 0.000 0.192 6 E C 1.827 178.411 176.600 -0.027 0.000 0.991 6 E CA 1.083 57.471 56.400 -0.020 0.000 0.799 6 E CB -0.142 29.548 29.700 -0.017 0.000 0.748 6 E HN 0.301 nan 8.360 nan 0.000 0.449 7 E N 0.269 120.450 120.200 -0.033 0.000 2.072 7 E HA -0.177 4.175 4.350 0.003 0.000 0.191 7 E C 2.113 178.670 176.600 -0.071 0.000 0.985 7 E CA 0.934 57.305 56.400 -0.049 0.000 0.801 7 E CB 0.070 29.742 29.700 -0.046 0.000 0.750 7 E HN 0.103 nan 8.360 nan 0.000 0.452 8 K N 0.395 120.756 120.400 -0.065 0.000 2.032 8 K HA -0.098 4.224 4.320 0.003 0.000 0.209 8 K C 2.348 178.912 176.600 -0.060 0.000 1.048 8 K CA 1.473 57.713 56.287 -0.078 0.000 0.927 8 K CB -0.041 32.422 32.500 -0.063 0.000 0.712 8 K HN -0.082 nan 8.250 nan 0.000 0.441 9 S N 0.530 116.208 115.700 -0.036 0.000 2.382 9 S HA -0.155 4.317 4.470 0.003 0.000 0.228 9 S C 2.025 176.623 174.600 -0.003 0.000 1.027 9 S CA 1.188 59.378 58.200 -0.016 0.000 0.991 9 S CB -0.229 62.964 63.200 -0.010 0.000 0.823 9 S HN 0.446 nan 8.310 nan 0.000 0.469 10 A N 1.118 123.932 122.820 -0.011 0.000 1.898 10 A HA -0.031 4.291 4.320 0.003 0.000 0.216 10 A C 2.336 179.950 177.584 0.050 0.000 1.181 10 A CA 1.412 53.458 52.037 0.015 0.000 0.620 10 A CB -0.885 18.115 19.000 0.001 0.000 0.819 10 A HN 0.335 nan 8.150 nan 0.000 0.442 11 V N -0.189 119.695 119.914 -0.049 0.000 2.261 11 V HA -0.246 3.876 4.120 0.003 0.000 0.246 11 V C 2.778 178.926 176.094 0.090 0.000 1.047 11 V CA 2.575 64.792 62.300 -0.138 0.000 1.015 11 V CB -1.288 30.293 31.823 -0.403 0.000 0.642 11 V HN 0.613 nan 8.190 nan 0.000 0.446 12 T N 0.272 114.850 114.554 0.040 0.000 2.746 12 T HA -0.137 4.215 4.350 0.003 0.000 0.267 12 T C 2.040 176.833 174.700 0.155 0.000 1.039 12 T CA 1.538 63.700 62.100 0.103 0.000 1.142 12 T CB -0.439 68.448 68.868 0.031 0.000 0.866 12 T HN 0.565 nan 8.240 nan 0.000 0.444 13 A N 1.217 124.100 122.820 0.104 0.000 1.877 13 A HA -0.005 4.317 4.320 0.003 0.000 0.216 13 A C 2.247 179.884 177.584 0.089 0.000 1.186 13 A CA 1.264 53.350 52.037 0.082 0.000 0.620 13 A CB -0.870 18.157 19.000 0.046 0.000 0.822 13 A HN 0.394 nan 8.150 nan 0.000 0.443 14 L N -1.318 119.972 121.223 0.111 0.000 2.083 14 L HA -0.117 4.225 4.340 0.003 0.000 0.209 14 L C 2.262 179.205 176.870 0.121 0.000 1.083 14 L CA 1.602 56.447 54.840 0.008 0.000 0.752 14 L CB -0.463 41.620 42.059 0.039 0.000 0.899 14 L HN 0.696 nan 8.230 nan 0.000 0.433 15 W N 0.050 121.434 121.300 0.141 0.000 2.465 15 W HA -0.092 4.570 4.660 0.003 0.000 0.268 15 W C 1.805 178.404 176.519 0.132 0.000 1.242 15 W CA 1.003 58.458 57.345 0.183 0.000 1.248 15 W CB -0.181 29.408 29.460 0.215 0.000 1.118 15 W HN 0.380 nan 8.180 nan 0.000 0.587 16 G N 0.515 109.422 108.800 0.179 0.000 2.509 16 G HA2 -0.232 3.730 3.960 0.003 0.000 0.218 16 G HA3 -0.232 3.730 3.960 0.003 0.000 0.218 16 G C 1.359 176.281 174.900 0.036 0.000 1.124 16 G CA 0.405 45.559 45.100 0.091 0.000 0.776 16 G HN 0.248 nan 8.290 nan 0.000 0.547 17 K N -0.078 120.351 120.400 0.049 0.000 2.372 17 K HA 0.269 4.591 4.320 0.003 0.000 0.200 17 K C -0.143 176.542 176.600 0.141 0.000 1.022 17 K CA -0.283 56.080 56.287 0.127 0.000 1.125 17 K CB 1.377 34.020 32.500 0.239 0.000 0.855 17 K HN 0.084 nan 8.250 nan 0.000 0.524 18 V N 2.804 122.668 119.914 -0.083 0.000 2.498 18 V HA 0.034 4.156 4.120 0.003 0.000 0.279 18 V C 0.123 176.035 176.094 -0.304 0.000 1.048 18 V CA -0.832 61.288 62.300 -0.299 0.000 0.967 18 V CB 1.067 32.367 31.823 -0.872 0.000 0.988 18 V HN 0.270 nan 8.190 nan 0.000 0.473 19 N N 4.816 123.361 118.700 -0.258 0.000 2.439 19 N HA 0.095 4.837 4.740 0.003 0.000 0.243 19 N C 0.814 176.199 175.510 -0.208 0.000 1.088 19 N CA 0.008 52.950 53.050 -0.181 0.000 0.940 19 N CB 1.582 39.993 38.487 -0.127 0.000 1.180 19 N HN 0.395 nan 8.380 nan 0.000 0.505 20 V N 3.057 122.873 119.914 -0.162 0.000 2.392 20 V HA -0.216 3.906 4.120 0.003 0.000 0.249 20 V C 1.479 177.555 176.094 -0.030 0.000 1.059 20 V CA 1.641 63.894 62.300 -0.078 0.000 1.051 20 V CB -0.302 31.556 31.823 0.059 0.000 0.658 20 V HN 0.559 nan 8.190 nan 0.000 0.455 21 D N -0.571 119.809 120.400 -0.033 0.000 2.149 21 D HA -0.136 4.506 4.640 0.003 0.000 0.201 21 D C 2.219 178.492 176.300 -0.046 0.000 0.972 21 D CA 1.244 55.230 54.000 -0.023 0.000 0.835 21 D CB -0.099 40.689 40.800 -0.020 0.000 0.966 21 D HN 0.589 nan 8.370 nan 0.000 0.476 22 E N 0.486 120.640 120.200 -0.076 0.000 2.072 22 E HA -0.116 4.236 4.350 0.003 0.000 0.191 22 E C 1.988 178.524 176.600 -0.107 0.000 0.985 22 E CA 0.687 57.035 56.400 -0.087 0.000 0.801 22 E CB 0.215 29.849 29.700 -0.110 0.000 0.750 22 E HN -0.005 nan 8.360 nan 0.000 0.452 23 V N 0.843 120.660 119.914 -0.161 0.000 2.427 23 V HA -0.172 3.950 4.120 0.003 0.000 0.248 23 V C 2.422 178.481 176.094 -0.060 0.000 1.051 23 V CA 1.801 64.001 62.300 -0.167 0.000 1.048 23 V CB -0.854 30.813 31.823 -0.261 0.000 0.666 23 V HN 0.485 nan 8.190 nan 0.000 0.456 24 G N 0.254 109.043 108.800 -0.019 0.000 2.421 24 G HA2 -0.171 3.791 3.960 0.003 0.000 0.216 24 G HA3 -0.171 3.791 3.960 0.003 0.000 0.216 24 G C 1.635 176.560 174.900 0.042 0.000 1.171 24 G CA 0.953 46.073 45.100 0.033 0.000 0.775 24 G HN 0.575 nan 8.290 nan 0.000 0.543 25 G N -0.098 108.707 108.800 0.009 0.000 2.408 25 G HA2 -0.097 3.865 3.960 0.003 0.000 0.217 25 G HA3 -0.097 3.865 3.960 0.003 0.000 0.217 25 G C 1.617 176.536 174.900 0.031 0.000 1.150 25 G CA 0.966 46.078 45.100 0.020 0.000 0.776 25 G HN 0.429 nan 8.290 nan 0.000 0.542 26 E N 0.366 120.566 120.200 0.001 0.000 2.107 26 E HA 0.008 4.360 4.350 0.003 0.000 0.191 26 E C 2.882 179.481 176.600 -0.002 0.000 0.982 26 E CA 0.752 57.148 56.400 -0.007 0.000 0.809 26 E CB -0.035 29.649 29.700 -0.027 0.000 0.756 26 E HN 0.357 nan 8.360 nan 0.000 0.459 27 A N 0.071 122.898 122.820 0.011 0.000 1.897 27 A HA -0.168 4.154 4.320 0.003 0.000 0.215 27 A C 1.956 179.554 177.584 0.024 0.000 1.181 27 A CA 0.969 53.010 52.037 0.007 0.000 0.620 27 A CB -0.693 18.311 19.000 0.006 0.000 0.821 27 A HN 0.304 nan 8.150 nan 0.000 0.443 28 Y N 0.578 120.856 120.300 -0.037 0.000 2.314 28 Y HA 0.020 4.572 4.550 0.003 0.000 0.293 28 Y C 2.535 178.405 175.900 -0.050 0.000 1.129 28 Y CA 0.977 59.056 58.100 -0.036 0.000 1.201 28 Y CB -0.417 38.020 38.460 -0.039 0.000 0.999 28 Y HN 0.303 nan 8.280 nan 0.000 0.541 29 G N -0.368 108.480 108.800 0.079 0.000 2.404 29 G HA2 -0.229 3.733 3.960 0.003 0.000 0.215 29 G HA3 -0.229 3.733 3.960 0.003 0.000 0.215 29 G C 1.740 176.604 174.900 -0.059 0.000 1.174 29 G CA 0.613 45.719 45.100 0.010 0.000 0.780 29 G HN 0.283 nan 8.290 nan 0.000 0.537 30 R N -0.556 119.902 120.500 -0.069 0.000 2.152 30 R HA 0.026 4.367 4.340 0.003 0.000 0.232 30 R C 2.441 178.656 176.300 -0.141 0.000 1.117 30 R CA 0.837 56.873 56.100 -0.107 0.000 0.981 30 R CB -0.382 29.860 30.300 -0.098 0.000 0.870 30 R HN 0.384 nan 8.270 nan 0.000 0.451 31 L N 0.662 121.796 121.223 -0.148 0.000 2.017 31 L HA -0.163 4.178 4.340 0.003 0.000 0.208 31 L C 1.714 178.477 176.870 -0.178 0.000 1.073 31 L CA 1.742 56.491 54.840 -0.151 0.000 0.745 31 L CB -0.307 41.561 42.059 -0.319 0.000 0.894 31 L HN 0.045 nan 8.230 nan 0.000 0.432 32 L N -1.288 119.821 121.223 -0.190 0.000 2.201 32 L HA -0.085 4.256 4.340 0.003 0.000 0.212 32 L C 2.391 179.182 176.870 -0.132 0.000 1.105 32 L CA 1.090 55.850 54.840 -0.134 0.000 0.775 32 L CB -0.972 41.045 42.059 -0.070 0.000 0.913 32 L HN 0.109 nan 8.230 nan 0.000 0.440 33 V N -1.696 118.133 119.914 -0.143 0.000 2.346 33 V HA -0.155 3.967 4.120 0.003 0.000 0.244 33 V C 2.302 178.260 176.094 -0.227 0.000 1.037 33 V CA 1.134 63.347 62.300 -0.145 0.000 1.029 33 V CB -0.082 31.665 31.823 -0.127 0.000 0.663 33 V HN 0.193 nan 8.190 nan 0.000 0.454 34 V N -1.554 118.152 119.914 -0.347 0.000 2.488 34 V HA -0.079 4.043 4.120 0.003 0.000 0.246 34 V C 0.720 176.284 176.094 -0.883 0.000 1.046 34 V CA 1.197 63.131 62.300 -0.611 0.000 1.053 34 V CB -0.481 30.891 31.823 -0.752 0.000 0.679 34 V HN 0.598 nan 8.190 nan 0.000 0.458 35 Y N 0.117 120.150 120.300 -0.445 0.000 2.837 35 Y HA 0.406 4.959 4.550 0.003 0.000 0.356 35 Y C -1.909 173.442 175.900 -0.916 0.000 1.035 35 Y CA -3.025 54.486 58.100 -0.982 0.000 1.165 35 Y CB 0.415 38.232 38.460 -1.072 0.000 1.147 35 Y HN 0.182 nan 8.280 nan 0.000 0.628 36 P HA -0.123 nan 4.420 nan 0.000 0.230 36 P C 1.052 178.360 177.300 0.014 0.000 1.158 36 P CA 1.045 64.082 63.100 -0.105 0.000 0.769 36 P CB -0.126 31.590 31.700 0.026 0.000 0.807 37 W N 0.548 121.881 121.300 0.055 0.000 2.465 37 W HA -0.054 4.608 4.660 0.003 0.000 0.268 37 W C 1.434 177.959 176.519 0.010 0.000 1.242 37 W CA 1.312 58.663 57.345 0.010 0.000 1.248 37 W CB -2.400 27.059 29.460 -0.001 0.000 1.118 37 W HN -0.078 nan 8.180 nan 0.000 0.587 38 T N -1.460 112.998 114.554 -0.160 0.000 3.113 38 T HA -0.110 4.242 4.350 0.003 0.000 0.263 38 T C 1.398 176.218 174.700 0.200 0.000 1.143 38 T CA 1.187 63.312 62.100 0.042 0.000 1.090 38 T CB -0.457 68.385 68.868 -0.043 0.000 0.922 38 T HN 0.468 nan 8.240 nan 0.000 0.521 39 Q N 0.959 120.832 119.800 0.122 0.000 2.436 39 Q HA 0.016 4.358 4.340 0.003 0.000 0.209 39 Q C 2.464 178.488 176.000 0.041 0.000 0.965 39 Q CA 0.511 56.431 55.803 0.195 0.000 0.910 39 Q CB -0.239 28.566 28.738 0.111 0.000 0.980 39 Q HN 0.751 nan 8.270 nan 0.000 0.491 40 R N 0.039 120.447 120.500 -0.154 0.000 2.211 40 R HA -0.150 4.191 4.340 0.003 0.000 0.240 40 R C 0.900 176.866 176.300 -0.557 0.000 1.144 40 R CA 1.432 57.306 56.100 -0.377 0.000 0.992 40 R CB -0.408 29.585 30.300 -0.512 0.000 0.869 40 R HN 0.184 nan 8.270 nan 0.000 0.462 41 F N -0.263 119.421 119.950 -0.443 0.000 2.743 41 F HA 0.207 4.736 4.527 0.002 0.000 0.297 41 F C 0.503 175.717 175.800 -0.977 0.000 1.131 41 F CA 0.113 57.637 58.000 -0.794 0.000 1.426 41 F CB 0.277 38.556 39.000 -1.202 0.000 1.116 41 F HN -0.112 nan 8.300 nan 0.000 0.583 42 F N -0.171 119.702 119.950 -0.127 0.000 2.881 42 F HA 0.267 4.795 4.527 0.003 0.000 0.343 42 F C 1.351 177.019 175.800 -0.220 0.000 1.233 42 F CA -0.929 56.792 58.000 -0.465 0.000 1.262 42 F CB -0.637 37.969 39.000 -0.658 0.000 0.980 42 F HN -0.033 nan 8.300 nan 0.000 0.506 43 E N -0.050 120.146 120.200 -0.007 0.000 2.204 43 E HA -0.142 4.210 4.350 0.003 0.000 0.194 43 E C 2.036 178.712 176.600 0.127 0.000 0.989 43 E CA 1.450 57.883 56.400 0.055 0.000 0.824 43 E CB 0.010 29.719 29.700 0.014 0.000 0.756 43 E HN 0.423 nan 8.360 nan 0.000 0.477 44 S N 0.082 115.886 115.700 0.174 0.000 2.561 44 S HA -0.022 4.449 4.470 0.003 0.000 0.225 44 S C 1.342 176.205 174.600 0.439 0.000 0.977 44 S CA 0.127 58.486 58.200 0.266 0.000 0.926 44 S CB -0.221 63.140 63.200 0.268 0.000 0.769 44 S HN 0.055 nan 8.310 nan 0.000 0.533 45 F N 2.573 122.612 119.950 0.147 0.000 2.797 45 F HA 0.422 4.952 4.527 0.003 0.000 0.302 45 F C 1.923 177.771 175.800 0.079 0.000 1.130 45 F CA -0.523 57.549 58.000 0.120 0.000 1.387 45 F CB -0.619 38.470 39.000 0.147 0.000 1.107 45 F HN 0.480 nan 8.300 nan 0.000 0.577 46 G N 0.121 109.067 108.800 0.243 0.000 2.503 46 G HA2 -0.260 3.702 3.960 0.003 0.000 0.235 46 G HA3 -0.260 3.702 3.960 0.003 0.000 0.235 46 G C -0.672 174.303 174.900 0.126 0.000 1.179 46 G CA -0.284 44.902 45.100 0.144 0.000 0.944 46 G HN 0.154 nan 8.290 nan 0.000 0.580 47 D N 1.500 121.956 120.400 0.092 0.000 2.338 47 D HA 0.462 5.104 4.640 0.003 0.000 0.255 47 D C 1.142 177.488 176.300 0.078 0.000 1.237 47 D CA 0.091 54.134 54.000 0.071 0.000 0.883 47 D CB 0.053 40.882 40.800 0.048 0.000 1.087 47 D HN 0.444 nan 8.370 nan 0.000 0.485 48 L N 3.048 124.316 121.223 0.076 0.000 3.202 48 L HA 0.081 4.423 4.340 0.003 0.000 0.278 48 L C 1.914 178.810 176.870 0.043 0.000 1.268 48 L CA -0.202 54.679 54.840 0.068 0.000 1.034 48 L CB 0.194 42.306 42.059 0.088 0.000 1.407 48 L HN 0.318 nan 8.230 nan 0.000 0.581 49 S N -0.999 114.722 115.700 0.036 0.000 2.383 49 S HA -0.057 4.415 4.470 0.003 0.000 0.227 49 S C 1.065 175.674 174.600 0.016 0.000 1.026 49 S CA 1.098 59.313 58.200 0.025 0.000 0.981 49 S CB -0.371 62.843 63.200 0.023 0.000 0.818 49 S HN 0.504 nan 8.310 nan 0.000 0.472 50 T N -3.135 111.426 114.554 0.011 0.000 2.864 50 T HA 0.607 4.959 4.350 0.003 0.000 0.289 50 T C -2.720 171.977 174.700 -0.005 0.000 1.082 50 T CA -1.786 60.315 62.100 0.001 0.000 1.009 50 T CB 1.323 70.191 68.868 -0.000 0.000 1.234 50 T HN -0.177 nan 8.240 nan 0.000 0.526 51 P HA -0.016 nan 4.420 nan 0.000 0.216 51 P C 0.958 178.247 177.300 -0.017 0.000 1.153 51 P CA 0.999 64.084 63.100 -0.025 0.000 0.848 51 P CB -0.020 31.658 31.700 -0.037 0.000 0.787 52 D N -0.718 119.675 120.400 -0.012 0.000 2.178 52 D HA -0.092 4.549 4.640 0.003 0.000 0.201 52 D C 1.961 178.260 176.300 -0.001 0.000 0.980 52 D CA 1.421 55.416 54.000 -0.008 0.000 0.842 52 D CB -0.570 40.226 40.800 -0.007 0.000 0.948 52 D HN 0.079 nan 8.370 nan 0.000 0.472 53 A N 0.546 123.369 122.820 0.005 0.000 1.929 53 A HA -0.088 4.234 4.320 0.003 0.000 0.216 53 A C 2.518 180.114 177.584 0.021 0.000 1.176 53 A CA 0.871 52.917 52.037 0.014 0.000 0.628 53 A CB -0.567 18.446 19.000 0.020 0.000 0.816 53 A HN 0.123 nan 8.150 nan 0.000 0.444 54 V N 0.138 120.063 119.914 0.018 0.000 2.261 54 V HA -0.278 3.844 4.120 0.003 0.000 0.246 54 V C 2.640 178.745 176.094 0.019 0.000 1.047 54 V CA 2.018 64.333 62.300 0.026 0.000 1.015 54 V CB -0.684 31.145 31.823 0.009 0.000 0.642 54 V HN 0.501 nan 8.190 nan 0.000 0.446 55 M N 0.530 120.132 119.600 0.003 0.000 2.279 55 M HA -0.034 4.448 4.480 0.003 0.000 0.264 55 M C 2.092 178.392 176.300 0.000 0.000 1.062 55 M CA 1.833 57.133 55.300 -0.000 0.000 1.099 55 M CB -1.575 31.019 32.600 -0.010 0.000 1.394 55 M HN 0.460 nan 8.290 nan 0.000 0.426 56 G N -0.112 108.688 108.800 0.001 0.000 2.939 56 G HA2 -0.077 3.884 3.960 0.003 0.000 0.210 56 G HA3 -0.077 3.884 3.960 0.003 0.000 0.210 56 G C 0.662 175.559 174.900 -0.004 0.000 1.160 56 G CA -0.248 44.850 45.100 -0.003 0.000 0.770 56 G HN 0.381 nan 8.290 nan 0.000 0.543 57 N N 1.361 120.064 118.700 0.005 0.000 2.452 57 N HA 0.106 4.847 4.740 0.003 0.000 0.266 57 N C -1.384 174.106 175.510 -0.034 0.000 1.175 57 N CA -1.455 51.595 53.050 0.000 0.000 0.945 57 N CB 2.159 40.669 38.487 0.039 0.000 1.063 57 N HN -0.063 nan 8.380 nan 0.000 0.472 58 P HA -0.063 nan 4.420 nan 0.000 0.223 58 P C 0.664 177.866 177.300 -0.164 0.000 1.151 58 P CA 1.211 64.257 63.100 -0.089 0.000 0.787 58 P CB 0.464 32.117 31.700 -0.078 0.000 0.788 59 K N -0.477 119.770 120.400 -0.256 0.000 2.116 59 K HA 0.001 4.323 4.320 0.003 0.000 0.203 59 K C 1.994 178.309 176.600 -0.474 0.000 1.052 59 K CA 0.793 56.735 56.287 -0.576 0.000 0.952 59 K CB -0.478 31.413 32.500 -1.016 0.000 0.729 59 K HN -0.018 nan 8.250 nan 0.000 0.446 60 V N 1.882 121.718 119.914 -0.129 0.000 2.358 60 V HA -0.232 3.889 4.120 0.003 0.000 0.246 60 V C 2.027 178.101 176.094 -0.033 0.000 1.047 60 V CA 1.677 64.007 62.300 0.050 0.000 1.035 60 V CB -0.322 31.567 31.823 0.109 0.000 0.658 60 V HN 0.262 nan 8.190 nan 0.000 0.452 61 K N 0.088 120.454 120.400 -0.056 0.000 2.097 61 K HA -0.101 4.221 4.320 0.003 0.000 0.206 61 K C 2.286 178.832 176.600 -0.090 0.000 1.049 61 K CA 1.376 57.629 56.287 -0.055 0.000 0.933 61 K CB -0.360 32.110 32.500 -0.050 0.000 0.717 61 K HN 0.479 nan 8.250 nan 0.000 0.442 62 A N 1.067 123.811 122.820 -0.126 0.000 1.898 62 A HA -0.239 4.083 4.320 0.003 0.000 0.216 62 A C 2.127 179.634 177.584 -0.128 0.000 1.181 62 A CA 1.600 53.564 52.037 -0.122 0.000 0.620 62 A CB -0.478 18.433 19.000 -0.149 0.000 0.819 62 A HN 0.256 nan 8.150 nan 0.000 0.442 63 Q N 0.001 119.698 119.800 -0.172 0.000 2.084 63 Q HA -0.041 4.300 4.340 0.003 0.000 0.202 63 Q C 1.939 177.687 176.000 -0.420 0.000 0.978 63 Q CA 2.301 57.955 55.803 -0.249 0.000 0.844 63 Q CB -1.016 27.572 28.738 -0.250 0.000 0.898 63 Q HN 0.474 nan 8.270 nan 0.000 0.426 64 G N 0.527 109.090 108.800 -0.396 0.000 2.440 64 G HA2 -0.283 3.679 3.960 0.003 0.000 0.218 64 G HA3 -0.283 3.679 3.960 0.003 0.000 0.218 64 G C 1.289 176.134 174.900 -0.092 0.000 1.154 64 G CA 0.978 45.928 45.100 -0.250 0.000 0.767 64 G HN 0.387 nan 8.290 nan 0.000 0.552 65 K N 0.231 120.592 120.400 -0.065 0.000 2.063 65 K HA -0.081 4.240 4.320 0.003 0.000 0.208 65 K C 2.435 179.044 176.600 0.015 0.000 1.048 65 K CA 1.292 57.573 56.287 -0.011 0.000 0.928 65 K CB -0.141 32.347 32.500 -0.019 0.000 0.713 65 K HN 0.265 nan 8.250 nan 0.000 0.442 66 K N 1.040 121.432 120.400 -0.013 0.000 2.025 66 K HA -0.107 4.214 4.320 0.003 0.000 0.207 66 K C 2.053 178.692 176.600 0.064 0.000 1.049 66 K CA 1.054 57.356 56.287 0.024 0.000 0.933 66 K CB 0.067 32.571 32.500 0.006 0.000 0.714 66 K HN -0.085 nan 8.250 nan 0.000 0.438 67 V N 1.777 121.703 119.914 0.020 0.000 2.295 67 V HA -0.242 3.879 4.120 0.003 0.000 0.246 67 V C 2.316 178.513 176.094 0.171 0.000 1.049 67 V CA 1.433 63.789 62.300 0.094 0.000 1.024 67 V CB -0.293 31.552 31.823 0.038 0.000 0.648 67 V HN 0.405 nan 8.190 nan 0.000 0.447 68 L N 0.184 121.501 121.223 0.158 0.000 2.217 68 L HA -0.039 4.303 4.340 0.003 0.000 0.211 68 L C 2.439 179.516 176.870 0.344 0.000 1.107 68 L CA 1.541 56.538 54.840 0.262 0.000 0.783 68 L CB -0.954 41.234 42.059 0.215 0.000 0.919 68 L HN 0.496 nan 8.230 nan 0.000 0.442 69 G N -0.650 108.291 108.800 0.235 0.000 2.408 69 G HA2 -0.238 3.724 3.960 0.003 0.000 0.217 69 G HA3 -0.238 3.724 3.960 0.003 0.000 0.217 69 G C 1.687 176.721 174.900 0.224 0.000 1.150 69 G CA 0.742 45.972 45.100 0.217 0.000 0.776 69 G HN 0.485 nan 8.290 nan 0.000 0.542 70 A N 0.231 123.190 122.820 0.231 0.000 1.929 70 A HA 0.168 4.490 4.320 0.003 0.000 0.216 70 A C 2.122 179.908 177.584 0.336 0.000 1.176 70 A CA 1.306 53.490 52.037 0.245 0.000 0.628 70 A CB -0.476 18.689 19.000 0.275 0.000 0.816 70 A HN 0.375 nan 8.150 nan 0.000 0.444 71 F N 0.672 120.744 119.950 0.203 0.000 2.134 71 F HA -0.142 4.387 4.527 0.002 0.000 0.299 71 F C 2.683 178.508 175.800 0.042 0.000 1.097 71 F CA 1.807 59.896 58.000 0.148 0.000 1.264 71 F CB -0.331 38.715 39.000 0.076 0.000 1.001 71 F HN 0.229 nan 8.300 nan 0.000 0.479 72 S N -0.009 115.854 115.700 0.272 0.000 2.356 72 S HA -0.210 4.261 4.470 0.003 0.000 0.223 72 S C 1.770 176.362 174.600 -0.013 0.000 1.032 72 S CA 1.832 60.116 58.200 0.141 0.000 1.005 72 S CB -0.578 62.922 63.200 0.499 0.000 0.867 72 S HN 0.476 nan 8.310 nan 0.000 0.449 73 D N 0.604 121.038 120.400 0.058 0.000 2.219 73 D HA 0.001 4.643 4.640 0.003 0.000 0.205 73 D C 2.024 178.299 176.300 -0.042 0.000 0.970 73 D CA 1.066 55.074 54.000 0.013 0.000 0.851 73 D CB -0.938 39.887 40.800 0.041 0.000 0.943 73 D HN 0.537 nan 8.370 nan 0.000 0.488 74 G N 0.874 109.620 108.800 -0.089 0.000 2.432 74 G HA2 -0.194 3.768 3.960 0.003 0.000 0.219 74 G HA3 -0.194 3.768 3.960 0.003 0.000 0.219 74 G C 1.662 176.442 174.900 -0.200 0.000 1.135 74 G CA 0.175 45.200 45.100 -0.124 0.000 0.767 74 G HN 0.287 nan 8.290 nan 0.000 0.550 75 L N 0.480 121.492 121.223 -0.351 0.000 2.362 75 L HA 0.040 4.382 4.340 0.003 0.000 0.219 75 L C 3.021 179.720 176.870 -0.285 0.000 1.134 75 L CA 0.616 55.224 54.840 -0.388 0.000 0.807 75 L CB -0.191 41.547 42.059 -0.535 0.000 0.927 75 L HN 0.295 nan 8.230 nan 0.000 0.447 76 A N -1.351 121.284 122.820 -0.309 0.000 2.208 76 A HA -0.043 4.278 4.320 0.003 0.000 0.209 76 A C 0.837 178.038 177.584 -0.639 0.000 1.161 76 A CA 0.479 52.254 52.037 -0.437 0.000 0.782 76 A CB -0.517 18.176 19.000 -0.512 0.000 0.816 76 A HN 0.496 nan 8.150 nan 0.000 0.477 77 H N -1.008 117.973 119.070 -0.149 0.000 2.528 77 H HA 0.377 4.935 4.556 0.003 0.000 0.256 77 H C 0.881 176.132 175.328 -0.129 0.000 1.204 77 H CA -0.317 55.649 56.048 -0.138 0.000 0.955 77 H CB 0.231 29.889 29.762 -0.173 0.000 1.817 77 H HN 0.256 nan 8.280 nan 0.000 0.579 78 L N -0.018 121.159 121.223 -0.077 0.000 2.265 78 L HA -0.138 4.203 4.340 0.003 0.000 0.215 78 L C 1.127 177.961 176.870 -0.060 0.000 1.117 78 L CA 1.041 55.828 54.840 -0.088 0.000 0.782 78 L CB 0.081 42.064 42.059 -0.127 0.000 0.914 78 L HN 0.436 nan 8.230 nan 0.000 0.441 79 D N -0.361 120.015 120.400 -0.039 0.000 2.349 79 D HA -0.050 4.592 4.640 0.003 0.000 0.224 79 D C 0.468 176.751 176.300 -0.028 0.000 1.029 79 D CA 0.643 54.624 54.000 -0.032 0.000 0.879 79 D CB 0.034 40.821 40.800 -0.021 0.000 0.906 79 D HN 0.202 nan 8.370 nan 0.000 0.528 80 N N 0.163 118.851 118.700 -0.021 0.000 2.635 80 N HA 0.074 4.816 4.740 0.003 0.000 0.252 80 N C 0.605 176.091 175.510 -0.039 0.000 1.589 80 N CA -0.028 52.999 53.050 -0.037 0.000 0.828 80 N CB -0.091 38.372 38.487 -0.040 0.000 1.403 80 N HN -0.135 nan 8.380 nan 0.000 0.518 81 L N 0.126 121.339 121.223 -0.017 0.000 2.156 81 L HA 0.030 4.372 4.340 0.003 0.000 0.208 81 L C 2.041 178.963 176.870 0.087 0.000 1.095 81 L CA 0.880 55.759 54.840 0.066 0.000 0.770 81 L CB -0.077 42.031 42.059 0.081 0.000 0.914 81 L HN 0.288 nan 8.230 nan 0.000 0.439 82 K N 0.150 120.545 120.400 -0.010 0.000 2.057 82 K HA -0.108 4.213 4.320 0.003 0.000 0.207 82 K C 2.155 178.758 176.600 0.006 0.000 1.049 82 K CA 1.341 57.612 56.287 -0.026 0.000 0.931 82 K CB -0.428 31.963 32.500 -0.182 0.000 0.714 82 K HN 0.382 nan 8.250 nan 0.000 0.440 83 G N 0.570 109.345 108.800 -0.042 0.000 2.402 83 G HA2 -0.215 3.747 3.960 0.003 0.000 0.216 83 G HA3 -0.215 3.747 3.960 0.003 0.000 0.216 83 G C 1.447 176.271 174.900 -0.127 0.000 1.162 83 G CA 1.163 46.224 45.100 -0.065 0.000 0.777 83 G HN 0.220 nan 8.290 nan 0.000 0.539 84 T N 0.543 114.966 114.554 -0.219 0.000 2.867 84 T HA -0.022 4.330 4.350 0.003 0.000 0.268 84 T C 1.460 175.886 174.700 -0.458 0.000 1.057 84 T CA 0.722 62.560 62.100 -0.438 0.000 1.136 84 T CB -0.201 68.300 68.868 -0.612 0.000 0.874 84 T HN 0.226 nan 8.240 nan 0.000 0.466 85 F N 0.421 120.327 119.950 -0.073 0.000 2.653 85 F HA 0.567 5.096 4.527 0.003 0.000 0.304 85 F C 1.957 177.750 175.800 -0.011 0.000 1.092 85 F CA -0.948 57.020 58.000 -0.055 0.000 1.279 85 F CB -0.388 38.561 39.000 -0.086 0.000 1.044 85 F HN 0.064 nan 8.300 nan 0.000 0.564 86 A N 0.009 122.903 122.820 0.123 0.000 1.873 86 A HA -0.232 4.089 4.320 0.003 0.000 0.218 86 A C 2.294 179.939 177.584 0.101 0.000 1.193 86 A CA 2.734 54.842 52.037 0.118 0.000 0.629 86 A CB -1.141 17.901 19.000 0.070 0.000 0.826 86 A HN 0.309 nan 8.150 nan 0.000 0.447 87 T N 0.075 114.668 114.554 0.065 0.000 2.821 87 T HA -0.001 4.351 4.350 0.003 0.000 0.267 87 T C 1.782 176.544 174.700 0.103 0.000 1.046 87 T CA 1.237 63.372 62.100 0.059 0.000 1.139 87 T CB -0.285 68.598 68.868 0.024 0.000 0.871 87 T HN 0.333 nan 8.240 nan 0.000 0.454 88 L N 0.757 122.074 121.223 0.156 0.000 2.141 88 L HA -0.065 4.277 4.340 0.003 0.000 0.209 88 L C 2.856 179.904 176.870 0.297 0.000 1.094 88 L CA 0.758 55.749 54.840 0.252 0.000 0.763 88 L CB -0.443 41.800 42.059 0.306 0.000 0.908 88 L HN 0.285 nan 8.230 nan 0.000 0.437 89 S N 0.016 115.843 115.700 0.211 0.000 2.348 89 S HA -0.233 4.239 4.470 0.003 0.000 0.221 89 S C 1.793 176.481 174.600 0.147 0.000 1.033 89 S CA 1.686 60.019 58.200 0.222 0.000 1.010 89 S CB -0.088 63.247 63.200 0.225 0.000 0.891 89 S HN 0.452 nan 8.310 nan 0.000 0.442 90 E N 0.327 120.581 120.200 0.090 0.000 2.085 90 E HA -0.182 4.170 4.350 0.003 0.000 0.194 90 E C 2.108 178.698 176.600 -0.017 0.000 0.994 90 E CA 1.402 57.812 56.400 0.017 0.000 0.801 90 E CB -0.318 29.394 29.700 0.020 0.000 0.743 90 E HN 0.414 nan 8.360 nan 0.000 0.453 91 L N 0.433 121.674 121.223 0.029 0.000 2.083 91 L HA -0.169 4.173 4.340 0.003 0.000 0.209 91 L C 1.944 178.751 176.870 -0.105 0.000 1.083 91 L CA 1.929 56.746 54.840 -0.038 0.000 0.752 91 L CB -0.272 41.772 42.059 -0.026 0.000 0.899 91 L HN 0.083 nan 8.230 nan 0.000 0.433 92 H N -2.409 116.649 119.070 -0.020 0.000 2.423 92 H HA -0.145 4.413 4.556 0.003 0.000 0.297 92 H C 2.329 177.579 175.328 -0.131 0.000 1.075 92 H CA 1.699 57.767 56.048 0.034 0.000 1.342 92 H CB -0.339 29.625 29.762 0.336 0.000 1.395 92 H HN 0.543 nan 8.280 nan 0.000 0.530 93 C N 0.292 119.377 119.300 -0.360 0.000 2.543 93 C HA -0.084 4.378 4.460 0.003 0.000 0.281 93 C C 2.215 176.985 174.990 -0.366 0.000 1.276 93 C CA 1.029 59.608 59.018 -0.730 0.000 1.700 93 C CB -0.428 26.587 27.740 -1.207 0.000 2.093 93 C HN 0.534 nan 8.230 nan 0.000 0.488 94 D N 0.189 120.436 120.400 -0.254 0.000 2.183 94 D HA -0.027 4.614 4.640 0.003 0.000 0.203 94 D C 2.209 178.355 176.300 -0.257 0.000 0.969 94 D CA 1.055 54.969 54.000 -0.143 0.000 0.842 94 D CB -0.202 40.588 40.800 -0.016 0.000 0.957 94 D HN 0.537 nan 8.370 nan 0.000 0.484 95 K N -0.302 119.882 120.400 -0.359 0.000 2.367 95 K HA 0.247 4.569 4.320 0.003 0.000 0.198 95 K C 2.078 178.329 176.600 -0.582 0.000 1.132 95 K CA 0.062 56.128 56.287 -0.369 0.000 0.941 95 K CB 0.368 32.766 32.500 -0.170 0.000 1.052 95 K HN 0.147 nan 8.250 nan 0.000 0.507 96 L N 0.658 121.582 121.223 -0.499 0.000 2.477 96 L HA 0.104 4.446 4.340 0.003 0.000 0.220 96 L C -0.257 176.469 176.870 -0.241 0.000 1.106 96 L CA 0.162 54.800 54.840 -0.337 0.000 0.851 96 L CB -0.458 41.410 42.059 -0.319 0.000 0.994 96 L HN 0.317 nan 8.230 nan 0.000 0.462 97 H N -1.096 117.997 119.070 0.039 0.000 2.770 97 H HA -0.100 4.457 4.556 0.003 0.000 0.309 97 H C -0.283 175.177 175.328 0.220 0.000 1.206 97 H CA 0.125 56.244 56.048 0.117 0.000 1.147 97 H CB -2.245 27.586 29.762 0.115 0.000 1.422 97 H HN 0.074 nan 8.280 nan 0.000 0.420 98 V N 1.392 121.418 119.914 0.188 0.000 2.406 98 V HA 0.052 4.174 4.120 0.003 0.000 0.272 98 V C 1.043 177.210 176.094 0.121 0.000 1.043 98 V CA -0.564 61.778 62.300 0.070 0.000 0.915 98 V CB 1.834 33.576 31.823 -0.134 0.000 0.988 98 V HN 0.266 nan 8.190 nan 0.000 0.466 99 D N 7.586 128.051 120.400 0.109 0.000 2.487 99 D HA 0.068 4.710 4.640 0.003 0.000 0.243 99 D C -1.546 174.517 176.300 -0.395 0.000 1.154 99 D CA -1.578 52.392 54.000 -0.052 0.000 0.876 99 D CB 1.823 42.639 40.800 0.026 0.000 1.161 99 D HN 0.251 nan 8.370 nan 0.000 0.478 100 P HA -0.092 nan 4.420 nan 0.000 0.228 100 P C 0.892 177.913 177.300 -0.465 0.000 1.151 100 P CA 0.554 63.182 63.100 -0.786 0.000 0.770 100 P CB 0.318 31.716 31.700 -0.504 0.000 0.786 101 E N 0.775 120.810 120.200 -0.275 0.000 2.153 101 E HA -0.199 4.153 4.350 0.003 0.000 0.194 101 E C 1.533 178.035 176.600 -0.163 0.000 0.988 101 E CA 1.485 57.795 56.400 -0.149 0.000 0.811 101 E CB -1.059 28.598 29.700 -0.071 0.000 0.746 101 E HN 0.242 nan 8.360 nan 0.000 0.466 102 N N -0.894 117.659 118.700 -0.244 0.000 2.149 102 N HA -0.159 4.583 4.740 0.003 0.000 0.188 102 N C 1.207 176.638 175.510 -0.131 0.000 1.019 102 N CA 1.457 54.388 53.050 -0.199 0.000 0.857 102 N CB -0.247 38.115 38.487 -0.209 0.000 0.997 102 N HN 0.157 nan 8.380 nan 0.000 0.426 103 F N 1.152 121.066 119.950 -0.061 0.000 2.171 103 F HA -0.036 4.492 4.527 0.002 0.000 0.300 103 F C 2.244 178.001 175.800 -0.071 0.000 1.090 103 F CA 0.818 58.772 58.000 -0.077 0.000 1.293 103 F CB -0.537 38.396 39.000 -0.112 0.000 1.013 103 F HN -0.012 nan 8.300 nan 0.000 0.486 104 R N 0.358 120.906 120.500 0.080 0.000 2.075 104 R HA -0.085 4.256 4.340 0.003 0.000 0.232 104 R C 2.324 178.606 176.300 -0.030 0.000 1.126 104 R CA 1.111 57.225 56.100 0.024 0.000 0.963 104 R CB -1.078 29.218 30.300 -0.006 0.000 0.858 104 R HN 0.346 nan 8.270 nan 0.000 0.435 105 L N 0.704 121.861 121.223 -0.109 0.000 2.042 105 L HA -0.210 4.132 4.340 0.003 0.000 0.210 105 L C 2.534 179.345 176.870 -0.099 0.000 1.076 105 L CA 0.793 55.496 54.840 -0.228 0.000 0.749 105 L CB -0.534 41.261 42.059 -0.440 0.000 0.893 105 L HN 0.135 nan 8.230 nan 0.000 0.432 106 L N 0.378 121.571 121.223 -0.050 0.000 2.042 106 L HA -0.098 4.244 4.340 0.003 0.000 0.210 106 L C 2.366 179.232 176.870 -0.007 0.000 1.076 106 L CA 2.159 56.986 54.840 -0.022 0.000 0.749 106 L CB -1.196 40.878 42.059 0.025 0.000 0.893 106 L HN 0.150 nan 8.230 nan 0.000 0.432 107 G N -0.716 108.094 108.800 0.017 0.000 2.446 107 G HA2 -0.339 3.623 3.960 0.003 0.000 0.217 107 G HA3 -0.339 3.623 3.960 0.003 0.000 0.217 107 G C 1.461 176.390 174.900 0.049 0.000 1.168 107 G CA 0.949 46.070 45.100 0.035 0.000 0.771 107 G HN 0.463 nan 8.290 nan 0.000 0.551 108 N N 0.067 118.795 118.700 0.047 0.000 2.216 108 N HA -0.051 4.691 4.740 0.003 0.000 0.183 108 N C 2.312 177.862 175.510 0.066 0.000 1.017 108 N CA 0.776 53.868 53.050 0.070 0.000 0.861 108 N CB -0.341 38.186 38.487 0.068 0.000 0.986 108 N HN 0.191 nan 8.380 nan 0.000 0.428 109 V N 1.216 121.165 119.914 0.058 0.000 2.358 109 V HA -0.150 3.972 4.120 0.003 0.000 0.246 109 V C 2.303 178.391 176.094 -0.009 0.000 1.047 109 V CA 0.903 63.224 62.300 0.036 0.000 1.035 109 V CB -0.463 31.381 31.823 0.034 0.000 0.658 109 V HN 0.200 nan 8.190 nan 0.000 0.452 110 L N 0.011 121.222 121.223 -0.020 0.000 2.046 110 L HA -0.120 4.221 4.340 0.003 0.000 0.208 110 L C 2.345 179.186 176.870 -0.048 0.000 1.077 110 L CA 1.892 56.703 54.840 -0.049 0.000 0.747 110 L CB -0.529 41.470 42.059 -0.100 0.000 0.896 110 L HN 0.129 nan 8.230 nan 0.000 0.432 111 V N -1.262 118.656 119.914 0.006 0.000 2.343 111 V HA -0.345 3.776 4.120 0.003 0.000 0.247 111 V C 2.640 178.670 176.094 -0.107 0.000 1.051 111 V CA 1.862 64.172 62.300 0.015 0.000 1.036 111 V CB -0.793 31.141 31.823 0.184 0.000 0.654 111 V HN 0.641 nan 8.190 nan 0.000 0.451 112 C N -0.712 118.565 119.300 -0.039 0.000 2.425 112 C HA -0.106 4.356 4.460 0.003 0.000 0.277 112 C C 2.754 177.686 174.990 -0.096 0.000 1.280 112 C CA 0.897 59.882 59.018 -0.054 0.000 1.744 112 C CB -0.799 26.924 27.740 -0.029 0.000 1.989 112 C HN 0.447 nan 8.230 nan 0.000 0.491 113 V N 0.830 120.687 119.914 -0.094 0.000 2.358 113 V HA -0.186 3.936 4.120 0.003 0.000 0.246 113 V C 2.305 178.325 176.094 -0.124 0.000 1.047 113 V CA 1.719 63.978 62.300 -0.067 0.000 1.035 113 V CB -0.560 31.223 31.823 -0.068 0.000 0.658 113 V HN 0.549 nan 8.190 nan 0.000 0.452 114 L N 0.154 121.225 121.223 -0.253 0.000 2.046 114 L HA -0.163 4.178 4.340 0.003 0.000 0.208 114 L C 2.749 179.325 176.870 -0.490 0.000 1.077 114 L CA 1.587 56.231 54.840 -0.326 0.000 0.747 114 L CB -0.863 40.864 42.059 -0.554 0.000 0.896 114 L HN 0.362 nan 8.230 nan 0.000 0.432 115 A N -1.004 121.350 122.820 -0.777 0.000 1.902 115 A HA -0.284 4.037 4.320 0.003 0.000 0.217 115 A C 2.259 179.812 177.584 -0.051 0.000 1.181 115 A CA 1.731 53.520 52.037 -0.412 0.000 0.623 115 A CB -0.989 17.930 19.000 -0.136 0.000 0.818 115 A HN 0.526 nan 8.150 nan 0.000 0.443 116 H N -2.129 116.857 119.070 -0.140 0.000 2.353 116 H HA -0.217 4.341 4.556 0.003 0.000 0.300 116 H C 2.136 177.397 175.328 -0.112 0.000 1.090 116 H CA 2.032 58.026 56.048 -0.091 0.000 1.327 116 H CB -0.044 29.668 29.762 -0.084 0.000 1.383 116 H HN 0.724 nan 8.280 nan 0.000 0.508 117 H N -0.803 118.076 119.070 -0.318 0.000 2.395 117 H HA -0.072 4.485 4.556 0.003 0.000 0.299 117 H C 1.225 176.170 175.328 -0.639 0.000 1.070 117 H CA 1.785 57.490 56.048 -0.572 0.000 1.356 117 H CB -0.002 29.326 29.762 -0.723 0.000 1.401 117 H HN 0.228 nan 8.280 nan 0.000 0.524 118 F N -0.490 119.420 119.950 -0.067 0.000 2.721 118 F HA 0.254 4.782 4.527 0.003 0.000 0.301 118 F C 1.952 177.751 175.800 -0.002 0.000 1.096 118 F CA 0.523 58.505 58.000 -0.031 0.000 1.308 118 F CB 0.075 39.129 39.000 0.091 0.000 1.086 118 F HN 0.403 nan 8.300 nan 0.000 0.587 119 G N 1.949 110.817 108.800 0.113 0.000 2.634 119 G HA2 -0.466 3.495 3.960 0.003 0.000 0.309 119 G HA3 -0.466 3.495 3.960 0.003 0.000 0.309 119 G C 1.381 176.387 174.900 0.177 0.000 1.265 119 G CA 0.829 45.992 45.100 0.105 0.000 0.998 119 G HN 0.463 nan 8.290 nan 0.000 0.551 120 K N 0.938 121.413 120.400 0.125 0.000 2.362 120 K HA 0.086 4.408 4.320 0.003 0.000 0.200 120 K C 2.064 178.743 176.600 0.131 0.000 1.046 120 K CA 1.872 58.229 56.287 0.116 0.000 0.952 120 K CB -0.045 32.499 32.500 0.073 0.000 0.753 120 K HN 0.601 nan 8.250 nan 0.000 0.466 121 E N 0.498 120.797 120.200 0.165 0.000 2.268 121 E HA -0.135 4.217 4.350 0.003 0.000 0.195 121 E C -0.343 176.361 176.600 0.174 0.000 0.995 121 E CA 0.247 56.736 56.400 0.148 0.000 0.836 121 E CB 0.019 29.816 29.700 0.161 0.000 0.763 121 E HN 0.367 nan 8.360 nan 0.000 0.491 122 F N 2.558 122.561 119.950 0.089 0.000 2.626 122 F HA 0.102 4.631 4.527 0.003 0.000 0.353 122 F C 0.186 176.029 175.800 0.071 0.000 1.230 122 F CA -0.320 57.726 58.000 0.077 0.000 1.298 122 F CB -0.383 38.690 39.000 0.122 0.000 1.670 122 F HN -0.169 nan 8.300 nan 0.000 0.633 123 T N 1.630 116.115 114.554 -0.115 0.000 2.754 123 T HA 0.246 4.598 4.350 0.003 0.000 0.286 123 T C -1.583 173.015 174.700 -0.170 0.000 0.997 123 T CA -1.496 60.555 62.100 -0.082 0.000 0.982 123 T CB 0.983 69.821 68.868 -0.049 0.000 1.027 123 T HN 0.137 nan 8.240 nan 0.000 0.529 124 P HA -0.041 nan 4.420 nan 0.000 0.215 124 P C -1.446 175.797 177.300 -0.095 0.000 1.157 124 P CA 1.392 64.449 63.100 -0.072 0.000 0.874 124 P CB -1.194 30.494 31.700 -0.021 0.000 0.790 125 P HA -0.070 nan 4.420 nan 0.000 0.217 125 P C 1.651 178.897 177.300 -0.090 0.000 1.151 125 P CA 0.944 64.004 63.100 -0.065 0.000 0.828 125 P CB -0.430 31.244 31.700 -0.044 0.000 0.788 126 V N 0.210 120.033 119.914 -0.152 0.000 2.358 126 V HA -0.251 3.871 4.120 0.003 0.000 0.246 126 V C 2.797 178.739 176.094 -0.253 0.000 1.047 126 V CA 1.886 64.088 62.300 -0.162 0.000 1.035 126 V CB -1.219 30.472 31.823 -0.221 0.000 0.658 126 V HN 0.182 nan 8.190 nan 0.000 0.452 127 Q N 0.144 119.607 119.800 -0.562 0.000 2.096 127 Q HA -0.242 4.099 4.340 0.003 0.000 0.204 127 Q C 2.238 178.234 176.000 -0.007 0.000 0.982 127 Q CA 2.184 57.753 55.803 -0.390 0.000 0.850 127 Q CB -0.303 28.270 28.738 -0.275 0.000 0.901 127 Q HN 0.614 nan 8.270 nan 0.000 0.422 128 A N 0.799 123.604 122.820 -0.024 0.000 1.908 128 A HA -0.149 4.173 4.320 0.003 0.000 0.218 128 A C 2.288 179.894 177.584 0.037 0.000 1.181 128 A CA 1.816 53.867 52.037 0.022 0.000 0.627 128 A CB -0.991 18.011 19.000 0.003 0.000 0.818 128 A HN 0.593 nan 8.150 nan 0.000 0.445 129 A N -1.556 121.273 122.820 0.014 0.000 1.877 129 A HA -0.082 4.239 4.320 0.003 0.000 0.216 129 A C 2.090 179.657 177.584 -0.029 0.000 1.186 129 A CA 1.532 53.553 52.037 -0.027 0.000 0.620 129 A CB -0.838 18.118 19.000 -0.073 0.000 0.822 129 A HN 0.569 nan 8.150 nan 0.000 0.443 130 Y N 0.351 120.690 120.300 0.065 0.000 2.274 130 Y HA -0.210 4.342 4.550 0.002 0.000 0.290 130 Y C 2.843 178.828 175.900 0.141 0.000 1.145 130 Y CA 1.710 59.902 58.100 0.153 0.000 1.203 130 Y CB -0.025 38.614 38.460 0.299 0.000 0.984 130 Y HN 0.340 nan 8.280 nan 0.000 0.533 131 Q N 0.354 120.300 119.800 0.244 0.000 2.084 131 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 131 Q C 2.067 178.131 176.000 0.106 0.000 0.978 131 Q CA 1.379 57.284 55.803 0.170 0.000 0.844 131 Q CB -0.272 28.544 28.738 0.130 0.000 0.898 131 Q HN 0.499 nan 8.270 nan 0.000 0.426 132 K N 0.008 120.447 120.400 0.066 0.000 2.026 132 K HA -0.098 4.223 4.320 0.003 0.000 0.208 132 K C 2.230 178.831 176.600 0.002 0.000 1.048 132 K CA 1.250 57.551 56.287 0.025 0.000 0.929 132 K CB -0.079 32.424 32.500 0.005 0.000 0.713 132 K HN -0.023 nan 8.250 nan 0.000 0.439 133 V N 1.378 121.284 119.914 -0.013 0.000 2.287 133 V HA -0.247 3.875 4.120 0.003 0.000 0.248 133 V C 2.366 178.491 176.094 0.050 0.000 1.053 133 V CA 2.037 64.314 62.300 -0.039 0.000 1.027 133 V CB -0.662 31.088 31.823 -0.121 0.000 0.646 133 V HN 0.275 nan 8.190 nan 0.000 0.447 134 V N -0.753 119.259 119.914 0.163 0.000 2.515 134 V HA -0.091 4.031 4.120 0.003 0.000 0.250 134 V C 2.460 178.605 176.094 0.085 0.000 1.058 134 V CA 1.787 64.199 62.300 0.187 0.000 1.064 134 V CB -1.291 30.654 31.823 0.203 0.000 0.675 134 V HN 0.383 nan 8.190 nan 0.000 0.461 135 A N 1.428 124.282 122.820 0.057 0.000 1.898 135 A HA 0.084 4.406 4.320 0.003 0.000 0.216 135 A C 2.391 179.966 177.584 -0.016 0.000 1.181 135 A CA 1.862 53.914 52.037 0.024 0.000 0.620 135 A CB -1.460 17.554 19.000 0.024 0.000 0.819 135 A HN 0.692 nan 8.150 nan 0.000 0.442 136 G N -0.597 108.181 108.800 -0.037 0.000 2.418 136 G HA2 -0.093 3.869 3.960 0.003 0.000 0.217 136 G HA3 -0.093 3.869 3.960 0.003 0.000 0.217 136 G C 1.504 176.343 174.900 -0.103 0.000 1.158 136 G CA 1.213 46.267 45.100 -0.077 0.000 0.771 136 G HN 0.303 nan 8.290 nan 0.000 0.545 137 V N 1.496 121.335 119.914 -0.125 0.000 2.307 137 V HA -0.109 4.012 4.120 0.003 0.000 0.245 137 V C 3.327 179.236 176.094 -0.308 0.000 1.045 137 V CA 2.014 64.150 62.300 -0.272 0.000 1.024 137 V CB -0.800 30.885 31.823 -0.230 0.000 0.651 137 V HN 0.466 nan 8.190 nan 0.000 0.449 138 A N 0.063 122.793 122.820 -0.150 0.000 1.933 138 A HA -0.267 4.055 4.320 0.003 0.000 0.218 138 A C 2.027 179.573 177.584 -0.064 0.000 1.175 138 A CA 2.332 54.312 52.037 -0.096 0.000 0.628 138 A CB -0.802 18.225 19.000 0.045 0.000 0.814 138 A HN 0.598 nan 8.150 nan 0.000 0.444 139 N N -0.122 118.547 118.700 -0.053 0.000 2.188 139 N HA -0.025 4.717 4.740 0.003 0.000 0.184 139 N C 1.759 177.258 175.510 -0.019 0.000 1.018 139 N CA 1.403 54.440 53.050 -0.021 0.000 0.858 139 N CB -0.276 38.191 38.487 -0.035 0.000 0.989 139 N HN 0.436 nan 8.380 nan 0.000 0.426 140 A N 0.094 122.865 122.820 -0.082 0.000 1.930 140 A HA -0.017 4.305 4.320 0.003 0.000 0.217 140 A C 2.048 179.618 177.584 -0.023 0.000 1.175 140 A CA 0.870 52.883 52.037 -0.040 0.000 0.627 140 A CB -0.591 18.401 19.000 -0.014 0.000 0.815 140 A HN 0.268 nan 8.150 nan 0.000 0.443 141 L N -1.039 120.041 121.223 -0.238 0.000 2.376 141 L HA -0.058 4.284 4.340 0.003 0.000 0.219 141 L C 2.618 179.522 176.870 0.056 0.000 1.133 141 L CA 0.724 55.386 54.840 -0.298 0.000 0.816 141 L CB -0.154 41.282 42.059 -1.038 0.000 0.933 141 L HN 0.428 nan 8.230 nan 0.000 0.449 142 A N -2.080 120.803 122.820 0.104 0.000 2.238 142 A HA -0.105 4.217 4.320 0.003 0.000 0.210 142 A C 2.046 179.797 177.584 0.278 0.000 1.179 142 A CA 0.097 52.210 52.037 0.126 0.000 0.827 142 A CB -0.681 18.317 19.000 -0.004 0.000 0.856 142 A HN 0.418 nan 8.150 nan 0.000 0.488 143 H N 0.286 119.451 119.070 0.160 0.000 2.422 143 H HA -0.039 4.519 4.556 0.002 0.000 0.298 143 H C 0.691 176.135 175.328 0.192 0.000 1.098 143 H CA 1.298 57.430 56.048 0.140 0.000 1.315 143 H CB 0.293 30.108 29.762 0.087 0.000 1.382 143 H HN 0.178 nan 8.280 nan 0.000 0.523 144 K N 0.602 121.108 120.400 0.176 0.000 2.387 144 K HA 0.017 4.338 4.320 0.003 0.000 0.198 144 K C -0.517 176.206 176.600 0.206 0.000 1.022 144 K CA -0.203 56.134 56.287 0.083 0.000 1.128 144 K CB -0.270 32.284 32.500 0.090 0.000 0.853 144 K HN 0.211 nan 8.250 nan 0.000 0.523 145 Y N 1.790 122.152 120.300 0.105 0.000 2.497 145 Y HA -0.005 4.548 4.550 0.004 0.000 0.334 145 Y C 1.190 177.174 175.900 0.141 0.000 1.199 145 Y CA 0.206 58.376 58.100 0.117 0.000 1.425 145 Y CB 0.355 38.860 38.460 0.075 0.000 1.291 145 Y HN 0.294 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.129 119.070 0.098 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.084 56.048 0.059 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496