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 1gbv_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VGVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.078 176.094 -0.027 0.000 1.182 1 V CA 0.000 62.273 62.300 -0.044 0.000 1.235 1 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 2 H N 4.454 123.492 119.070 -0.054 0.000 2.519 2 H HA 0.793 5.355 4.556 0.010 0.000 0.316 2 H C -1.814 173.481 175.328 -0.055 0.000 1.065 2 H CA -0.654 55.364 56.048 -0.049 0.000 1.264 2 H CB 1.532 31.271 29.762 -0.039 0.000 1.413 2 H HN 0.750 nan 8.280 nan 0.000 0.465 3 L N 4.292 125.023 121.223 -0.820 0.000 2.388 3 L HA 0.203 4.549 4.340 0.010 0.000 0.264 3 L C 0.542 177.098 176.870 -0.524 0.000 0.998 3 L CA -1.072 53.365 54.840 -0.671 0.000 0.817 3 L CB 2.393 44.254 42.059 -0.330 0.000 1.338 3 L HN 0.701 nan 8.230 nan 0.000 0.414 4 T N -1.691 112.654 114.554 -0.348 0.000 2.918 4 T HA 0.168 4.524 4.350 0.010 0.000 0.302 4 T C -1.895 172.754 174.700 -0.085 0.000 1.045 4 T CA -1.259 60.785 62.100 -0.094 0.000 1.114 4 T CB 1.168 70.012 68.868 -0.040 0.000 0.965 4 T HN 0.343 nan 8.240 nan 0.000 0.540 5 P HA -0.197 nan 4.420 nan 0.000 0.220 5 P C 1.326 178.597 177.300 -0.048 0.000 1.155 5 P CA 1.421 64.500 63.100 -0.035 0.000 0.880 5 P CB 0.049 31.741 31.700 -0.013 0.000 0.790 6 E N -0.638 119.535 120.200 -0.046 0.000 2.085 6 E HA -0.197 4.159 4.350 0.010 0.000 0.194 6 E C 1.978 178.535 176.600 -0.071 0.000 0.994 6 E CA 1.289 57.660 56.400 -0.048 0.000 0.801 6 E CB -0.620 29.056 29.700 -0.041 0.000 0.743 6 E HN 0.431 nan 8.360 nan 0.000 0.453 7 E N 0.121 120.261 120.200 -0.101 0.000 2.107 7 E HA -0.173 4.183 4.350 0.010 0.000 0.191 7 E C 1.973 178.482 176.600 -0.151 0.000 0.982 7 E CA 0.928 57.246 56.400 -0.138 0.000 0.809 7 E CB 0.001 29.597 29.700 -0.174 0.000 0.756 7 E HN 0.011 nan 8.360 nan 0.000 0.459 8 K N 0.734 121.053 120.400 -0.135 0.000 2.026 8 K HA -0.122 4.204 4.320 0.010 0.000 0.208 8 K C 2.299 178.849 176.600 -0.083 0.000 1.048 8 K CA 1.423 57.636 56.287 -0.123 0.000 0.929 8 K CB -0.296 32.143 32.500 -0.103 0.000 0.713 8 K HN -0.092 nan 8.250 nan 0.000 0.439 9 S N -0.452 115.212 115.700 -0.060 0.000 2.365 9 S HA -0.214 4.262 4.470 0.010 0.000 0.225 9 S C 1.909 176.497 174.600 -0.020 0.000 1.039 9 S CA 1.579 59.760 58.200 -0.032 0.000 1.033 9 S CB -0.480 62.704 63.200 -0.026 0.000 0.887 9 S HN 0.501 nan 8.310 nan 0.000 0.447 10 A N 0.145 122.942 122.820 -0.037 0.000 1.968 10 A HA 0.090 4.416 4.320 0.010 0.000 0.217 10 A C 2.285 179.884 177.584 0.025 0.000 1.169 10 A CA 1.321 53.350 52.037 -0.013 0.000 0.638 10 A CB -0.705 18.273 19.000 -0.036 0.000 0.812 10 A HN 0.419 nan 8.150 nan 0.000 0.446 11 V N -0.540 119.324 119.914 -0.083 0.000 2.229 11 V HA -0.219 3.907 4.120 0.010 0.000 0.243 11 V C 2.739 178.907 176.094 0.125 0.000 1.042 11 V CA 2.549 64.741 62.300 -0.180 0.000 1.000 11 V CB -1.192 30.369 31.823 -0.437 0.000 0.637 11 V HN 0.554 nan 8.190 nan 0.000 0.446 12 T N 0.315 114.907 114.554 0.064 0.000 2.737 12 T HA -0.232 4.124 4.350 0.010 0.000 0.269 12 T C 1.876 176.681 174.700 0.176 0.000 1.040 12 T CA 1.748 63.928 62.100 0.133 0.000 1.142 12 T CB -0.403 68.489 68.868 0.039 0.000 0.861 12 T HN 0.570 nan 8.240 nan 0.000 0.456 13 A N 0.377 123.269 122.820 0.120 0.000 1.970 13 A HA 0.149 4.474 4.320 0.010 0.000 0.216 13 A C 2.178 179.819 177.584 0.095 0.000 1.170 13 A CA 0.859 52.950 52.037 0.089 0.000 0.645 13 A CB -0.533 18.494 19.000 0.045 0.000 0.816 13 A HN 0.430 nan 8.150 nan 0.000 0.447 14 L N -1.550 119.755 121.223 0.138 0.000 2.131 14 L HA -0.025 4.321 4.340 0.010 0.000 0.206 14 L C 2.239 179.181 176.870 0.119 0.000 1.087 14 L CA 1.233 56.078 54.840 0.009 0.000 0.767 14 L CB -0.371 41.686 42.059 -0.003 0.000 0.917 14 L HN 0.666 nan 8.230 nan 0.000 0.441 15 W N 0.411 121.790 121.300 0.131 0.000 2.342 15 W HA -0.174 4.491 4.660 0.009 0.000 0.297 15 W C 1.992 178.589 176.519 0.131 0.000 1.213 15 W CA 1.501 58.949 57.345 0.173 0.000 1.251 15 W CB -0.414 29.183 29.460 0.228 0.000 1.136 15 W HN 0.381 nan 8.180 nan 0.000 0.526 16 G N 0.624 109.537 108.800 0.187 0.000 2.479 16 G HA2 -0.295 3.671 3.960 0.010 0.000 0.220 16 G HA3 -0.295 3.671 3.960 0.010 0.000 0.220 16 G C 1.415 176.336 174.900 0.035 0.000 1.115 16 G CA 0.994 46.150 45.100 0.094 0.000 0.757 16 G HN 0.333 nan 8.290 nan 0.000 0.560 17 K N -0.424 120.008 120.400 0.052 0.000 2.354 17 K HA 0.261 4.587 4.320 0.010 0.000 0.194 17 K C 0.216 176.893 176.600 0.128 0.000 1.038 17 K CA -0.302 56.057 56.287 0.120 0.000 1.052 17 K CB 1.027 33.674 32.500 0.245 0.000 0.861 17 K HN 0.102 nan 8.250 nan 0.000 0.535 18 V N 3.312 123.208 119.914 -0.029 0.000 2.521 18 V HA -0.020 4.105 4.120 0.010 0.000 0.286 18 V C 0.062 175.992 176.094 -0.274 0.000 1.034 18 V CA -0.531 61.645 62.300 -0.207 0.000 1.045 18 V CB 0.552 31.966 31.823 -0.682 0.000 0.974 18 V HN 0.254 nan 8.190 nan 0.000 0.480 19 N N 4.968 123.532 118.700 -0.228 0.000 2.415 19 N HA 0.112 4.858 4.740 0.010 0.000 0.246 19 N C 0.674 176.052 175.510 -0.220 0.000 1.078 19 N CA -0.025 52.910 53.050 -0.192 0.000 0.942 19 N CB 1.445 39.830 38.487 -0.169 0.000 1.140 19 N HN 0.350 nan 8.380 nan 0.000 0.501 20 V N 2.721 122.527 119.914 -0.180 0.000 2.568 20 V HA -0.213 3.913 4.120 0.010 0.000 0.253 20 V C 1.317 177.363 176.094 -0.080 0.000 1.072 20 V CA 1.626 63.853 62.300 -0.120 0.000 1.084 20 V CB -0.400 31.406 31.823 -0.029 0.000 0.676 20 V HN 0.626 nan 8.190 nan 0.000 0.469 21 D N -0.146 120.207 120.400 -0.079 0.000 2.077 21 D HA -0.184 4.462 4.640 0.010 0.000 0.196 21 D C 2.161 178.405 176.300 -0.093 0.000 0.986 21 D CA 1.635 55.596 54.000 -0.066 0.000 0.829 21 D CB -0.188 40.578 40.800 -0.056 0.000 0.983 21 D HN 0.575 nan 8.370 nan 0.000 0.453 22 E N 0.390 120.510 120.200 -0.133 0.000 2.072 22 E HA -0.119 4.237 4.350 0.010 0.000 0.191 22 E C 2.064 178.550 176.600 -0.189 0.000 0.985 22 E CA 0.688 56.989 56.400 -0.165 0.000 0.801 22 E CB 0.200 29.769 29.700 -0.219 0.000 0.750 22 E HN -0.022 nan 8.360 nan 0.000 0.452 23 V N 0.379 120.160 119.914 -0.223 0.000 2.323 23 V HA -0.118 4.007 4.120 0.010 0.000 0.244 23 V C 2.390 178.399 176.094 -0.141 0.000 1.041 23 V CA 1.747 63.913 62.300 -0.222 0.000 1.025 23 V CB -0.868 30.788 31.823 -0.278 0.000 0.656 23 V HN 0.524 nan 8.190 nan 0.000 0.451 24 G N 0.259 108.996 108.800 -0.105 0.000 2.469 24 G HA2 -0.235 3.731 3.960 0.010 0.000 0.219 24 G HA3 -0.235 3.731 3.960 0.010 0.000 0.219 24 G C 1.605 176.465 174.900 -0.067 0.000 1.150 24 G CA 1.187 46.250 45.100 -0.063 0.000 0.763 24 G HN 0.592 nan 8.290 nan 0.000 0.561 25 G N 0.043 108.801 108.800 -0.071 0.000 2.404 25 G HA2 -0.096 3.870 3.960 0.010 0.000 0.215 25 G HA3 -0.096 3.870 3.960 0.010 0.000 0.215 25 G C 1.675 176.533 174.900 -0.069 0.000 1.174 25 G CA 1.041 46.104 45.100 -0.061 0.000 0.780 25 G HN 0.345 nan 8.290 nan 0.000 0.537 26 E N 0.837 120.983 120.200 -0.089 0.000 2.047 26 E HA -0.060 4.296 4.350 0.010 0.000 0.191 26 E C 2.995 179.544 176.600 -0.085 0.000 0.987 26 E CA 1.015 57.361 56.400 -0.091 0.000 0.799 26 E CB -0.550 29.083 29.700 -0.112 0.000 0.752 26 E HN 0.280 nan 8.360 nan 0.000 0.449 27 A N 1.369 124.137 122.820 -0.087 0.000 1.849 27 A HA -0.219 4.106 4.320 0.010 0.000 0.217 27 A C 2.339 179.889 177.584 -0.057 0.000 1.202 27 A CA 1.759 53.751 52.037 -0.074 0.000 0.629 27 A CB -1.001 17.948 19.000 -0.085 0.000 0.834 27 A HN 0.268 nan 8.150 nan 0.000 0.447 28 L N -0.068 121.120 121.223 -0.058 0.000 2.012 28 L HA -0.103 4.243 4.340 0.010 0.000 0.210 28 L C 2.545 179.371 176.870 -0.072 0.000 1.073 28 L CA 2.412 57.215 54.840 -0.062 0.000 0.748 28 L CB -0.983 41.032 42.059 -0.072 0.000 0.891 28 L HN 0.383 nan 8.230 nan 0.000 0.431 29 G N -1.210 107.549 108.800 -0.068 0.000 2.446 29 G HA2 -0.294 3.672 3.960 0.010 0.000 0.217 29 G HA3 -0.294 3.672 3.960 0.010 0.000 0.217 29 G C 1.790 176.646 174.900 -0.074 0.000 1.168 29 G CA 0.867 45.928 45.100 -0.066 0.000 0.771 29 G HN 0.360 nan 8.290 nan 0.000 0.551 30 R N -0.655 119.796 120.500 -0.080 0.000 2.115 30 R HA 0.054 4.400 4.340 0.010 0.000 0.230 30 R C 2.489 178.731 176.300 -0.096 0.000 1.111 30 R CA 0.818 56.857 56.100 -0.103 0.000 0.976 30 R CB -0.406 29.829 30.300 -0.109 0.000 0.870 30 R HN 0.376 nan 8.270 nan 0.000 0.445 31 L N 0.755 121.951 121.223 -0.045 0.000 2.013 31 L HA -0.205 4.141 4.340 0.010 0.000 0.212 31 L C 1.715 178.564 176.870 -0.035 0.000 1.073 31 L CA 1.782 56.630 54.840 0.013 0.000 0.753 31 L CB -0.369 41.721 42.059 0.050 0.000 0.890 31 L HN 0.075 nan 8.230 nan 0.000 0.432 32 L N -1.361 119.834 121.223 -0.047 0.000 2.201 32 L HA -0.129 4.217 4.340 0.010 0.000 0.212 32 L C 2.301 179.122 176.870 -0.082 0.000 1.105 32 L CA 1.199 56.011 54.840 -0.046 0.000 0.775 32 L CB -0.826 41.213 42.059 -0.033 0.000 0.913 32 L HN 0.141 nan 8.230 nan 0.000 0.440 33 V N -2.145 117.703 119.914 -0.111 0.000 2.446 33 V HA -0.115 4.011 4.120 0.010 0.000 0.244 33 V C 2.275 178.248 176.094 -0.201 0.000 1.039 33 V CA 0.962 63.188 62.300 -0.123 0.000 1.045 33 V CB -0.127 31.629 31.823 -0.112 0.000 0.681 33 V HN 0.169 nan 8.190 nan 0.000 0.459 34 V N -1.357 118.369 119.914 -0.312 0.000 2.358 34 V HA -0.132 3.994 4.120 0.010 0.000 0.246 34 V C 0.786 176.422 176.094 -0.764 0.000 1.047 34 V CA 1.462 63.413 62.300 -0.581 0.000 1.035 34 V CB -0.532 30.847 31.823 -0.739 0.000 0.658 34 V HN 0.595 nan 8.190 nan 0.000 0.452 35 Y N -0.101 119.956 120.300 -0.406 0.000 2.863 35 Y HA 0.397 4.953 4.550 0.009 0.000 0.348 35 Y C -1.769 173.663 175.900 -0.779 0.000 1.028 35 Y CA -3.171 54.357 58.100 -0.953 0.000 1.213 35 Y CB 0.455 38.212 38.460 -1.173 0.000 1.120 35 Y HN 0.172 nan 8.280 nan 0.000 0.598 36 P HA -0.214 nan 4.420 nan 0.000 0.217 36 P C 1.387 178.719 177.300 0.053 0.000 1.148 36 P CA 1.700 64.772 63.100 -0.045 0.000 0.828 36 P CB -0.084 31.637 31.700 0.036 0.000 0.783 37 W N 0.955 122.313 121.300 0.097 0.000 2.359 37 W HA -0.164 4.502 4.660 0.009 0.000 0.275 37 W C 1.480 178.031 176.519 0.054 0.000 1.217 37 W CA 1.703 59.078 57.345 0.050 0.000 1.196 37 W CB -2.653 26.832 29.460 0.042 0.000 1.129 37 W HN -0.017 nan 8.180 nan 0.000 0.566 38 T N -1.494 113.036 114.554 -0.040 0.000 3.072 38 T HA -0.119 4.237 4.350 0.010 0.000 0.266 38 T C 1.441 176.293 174.700 0.255 0.000 1.127 38 T CA 1.301 63.503 62.100 0.169 0.000 1.107 38 T CB -0.530 68.402 68.868 0.107 0.000 0.910 38 T HN 0.482 nan 8.240 nan 0.000 0.513 39 Q N 1.073 120.961 119.800 0.148 0.000 2.437 39 Q HA -0.039 4.307 4.340 0.010 0.000 0.210 39 Q C 2.491 178.519 176.000 0.047 0.000 0.972 39 Q CA 0.781 56.688 55.803 0.173 0.000 0.903 39 Q CB -0.316 28.486 28.738 0.108 0.000 0.967 39 Q HN 0.714 nan 8.270 nan 0.000 0.486 40 R N 0.236 120.650 120.500 -0.142 0.000 2.241 40 R HA -0.127 4.218 4.340 0.010 0.000 0.224 40 R C 0.778 176.735 176.300 -0.572 0.000 1.101 40 R CA 1.276 57.153 56.100 -0.370 0.000 0.995 40 R CB -0.245 29.753 30.300 -0.503 0.000 0.870 40 R HN 0.235 nan 8.270 nan 0.000 0.463 41 F N -0.314 119.449 119.950 -0.310 0.000 2.776 41 F HA 0.253 4.784 4.527 0.007 0.000 0.300 41 F C 0.402 175.631 175.800 -0.952 0.000 1.116 41 F CA -0.046 57.538 58.000 -0.695 0.000 1.375 41 F CB 0.302 38.746 39.000 -0.925 0.000 1.109 41 F HN -0.114 nan 8.300 nan 0.000 0.585 42 F N -0.735 119.120 119.950 -0.158 0.000 2.841 42 F HA 0.297 4.830 4.527 0.009 0.000 0.358 42 F C 1.403 177.124 175.800 -0.132 0.000 1.261 42 F CA -0.609 57.130 58.000 -0.434 0.000 1.233 42 F CB -0.254 38.186 39.000 -0.933 0.000 1.008 42 F HN -0.212 nan 8.300 nan 0.000 0.507 43 E N 0.780 120.999 120.200 0.031 0.000 2.169 43 E HA -0.233 4.122 4.350 0.010 0.000 0.202 43 E C 1.843 178.531 176.600 0.147 0.000 1.016 43 E CA 1.767 58.209 56.400 0.071 0.000 0.817 43 E CB -0.186 29.524 29.700 0.018 0.000 0.736 43 E HN 0.355 nan 8.360 nan 0.000 0.462 44 S N -0.500 115.324 115.700 0.206 0.000 2.596 44 S HA 0.137 4.613 4.470 0.010 0.000 0.248 44 S C 0.537 175.395 174.600 0.430 0.000 1.162 44 S CA -0.493 57.860 58.200 0.254 0.000 1.185 44 S CB -0.347 62.972 63.200 0.198 0.000 0.833 44 S HN -0.026 nan 8.310 nan 0.000 0.472 45 F N 1.258 121.265 119.950 0.095 0.000 2.746 45 F HA 0.540 5.071 4.527 0.006 0.000 0.313 45 F C 1.508 177.338 175.800 0.051 0.000 1.095 45 F CA -0.005 58.046 58.000 0.086 0.000 1.224 45 F CB 0.889 39.966 39.000 0.127 0.000 1.060 45 F HN 0.616 nan 8.300 nan 0.000 0.584 46 G N 0.026 108.938 108.800 0.187 0.000 2.280 46 G HA2 -0.049 3.917 3.960 0.010 0.000 0.277 46 G HA3 -0.049 3.917 3.960 0.010 0.000 0.277 46 G C -1.615 173.340 174.900 0.092 0.000 1.288 46 G CA -0.773 44.384 45.100 0.094 0.000 1.075 46 G HN -0.028 nan 8.290 nan 0.000 0.480 47 D N 0.221 120.657 120.400 0.059 0.000 2.308 47 D HA 0.584 5.229 4.640 0.010 0.000 0.251 47 D C 1.022 177.357 176.300 0.058 0.000 1.127 47 D CA -0.142 53.888 54.000 0.050 0.000 0.876 47 D CB 0.819 41.637 40.800 0.030 0.000 1.176 47 D HN 0.420 nan 8.370 nan 0.000 0.446 48 L N 2.817 124.076 121.223 0.060 0.000 3.358 48 L HA 0.101 4.447 4.340 0.010 0.000 0.301 48 L C 1.254 178.146 176.870 0.036 0.000 1.276 48 L CA -0.096 54.777 54.840 0.056 0.000 1.028 48 L CB 0.381 42.490 42.059 0.084 0.000 1.421 48 L HN 0.386 nan 8.230 nan 0.000 0.604 49 S N -2.478 113.239 115.700 0.029 0.000 2.575 49 S HA 0.157 4.633 4.470 0.010 0.000 0.215 49 S C 0.642 175.248 174.600 0.011 0.000 0.966 49 S CA -0.123 58.089 58.200 0.021 0.000 0.911 49 S CB 0.245 63.458 63.200 0.021 0.000 0.780 49 S HN 0.204 nan 8.310 nan 0.000 0.514 50 T N 1.874 116.432 114.554 0.006 0.000 2.932 50 T HA 0.466 4.822 4.350 0.010 0.000 0.318 50 T C -2.640 172.053 174.700 -0.011 0.000 1.265 50 T CA -1.263 60.835 62.100 -0.004 0.000 1.036 50 T CB 2.022 70.889 68.868 -0.002 0.000 1.209 50 T HN -0.242 nan 8.240 nan 0.000 0.484 51 P HA -0.045 nan 4.420 nan 0.000 0.217 51 P C 0.917 178.200 177.300 -0.029 0.000 1.150 51 P CA 0.891 63.971 63.100 -0.033 0.000 0.832 51 P CB 0.271 31.945 31.700 -0.043 0.000 0.787 52 D N -0.636 119.750 120.400 -0.022 0.000 2.097 52 D HA -0.118 4.528 4.640 0.010 0.000 0.195 52 D C 2.046 178.337 176.300 -0.015 0.000 0.989 52 D CA 1.588 55.576 54.000 -0.020 0.000 0.827 52 D CB -0.770 40.021 40.800 -0.016 0.000 0.966 52 D HN 0.012 nan 8.370 nan 0.000 0.456 53 A N 0.797 123.612 122.820 -0.008 0.000 1.851 53 A HA -0.184 4.142 4.320 0.010 0.000 0.216 53 A C 2.596 180.182 177.584 0.002 0.000 1.195 53 A CA 1.886 53.923 52.037 -0.000 0.000 0.622 53 A CB -0.987 18.017 19.000 0.007 0.000 0.831 53 A HN 0.138 nan 8.150 nan 0.000 0.444 54 V N 0.013 119.927 119.914 0.000 0.000 2.233 54 V HA -0.329 3.797 4.120 0.010 0.000 0.247 54 V C 2.697 178.785 176.094 -0.010 0.000 1.050 54 V CA 2.236 64.536 62.300 0.001 0.000 1.010 54 V CB -0.770 31.045 31.823 -0.013 0.000 0.637 54 V HN 0.524 nan 8.190 nan 0.000 0.444 55 M N 0.610 120.196 119.600 -0.024 0.000 2.202 55 M HA -0.073 4.413 4.480 0.010 0.000 0.262 55 M C 2.121 178.404 176.300 -0.028 0.000 1.063 55 M CA 1.947 57.227 55.300 -0.033 0.000 1.097 55 M CB -1.781 30.795 32.600 -0.040 0.000 1.382 55 M HN 0.471 nan 8.290 nan 0.000 0.413 56 G N -0.130 108.657 108.800 -0.022 0.000 2.880 56 G HA2 -0.094 3.872 3.960 0.010 0.000 0.209 56 G HA3 -0.094 3.872 3.960 0.010 0.000 0.209 56 G C 0.629 175.515 174.900 -0.022 0.000 1.157 56 G CA -0.181 44.905 45.100 -0.022 0.000 0.779 56 G HN 0.417 nan 8.290 nan 0.000 0.539 57 N N 1.071 119.760 118.700 -0.018 0.000 2.442 57 N HA 0.185 4.930 4.740 0.010 0.000 0.265 57 N C -1.651 173.832 175.510 -0.045 0.000 1.138 57 N CA -1.936 51.099 53.050 -0.024 0.000 0.956 57 N CB 2.069 40.556 38.487 0.001 0.000 1.067 57 N HN -0.140 nan 8.380 nan 0.000 0.474 58 P HA -0.031 nan 4.420 nan 0.000 0.219 58 P C 0.763 177.989 177.300 -0.123 0.000 1.150 58 P CA 1.315 64.368 63.100 -0.078 0.000 0.814 58 P CB 0.413 32.070 31.700 -0.071 0.000 0.787 59 K N -0.735 119.535 120.400 -0.218 0.000 2.103 59 K HA -0.042 4.284 4.320 0.010 0.000 0.204 59 K C 1.906 178.319 176.600 -0.312 0.000 1.052 59 K CA 0.847 56.850 56.287 -0.473 0.000 0.945 59 K CB -0.662 31.306 32.500 -0.887 0.000 0.722 59 K HN -0.071 nan 8.250 nan 0.000 0.443 60 V N 1.326 121.201 119.914 -0.065 0.000 2.307 60 V HA -0.260 3.866 4.120 0.010 0.000 0.245 60 V C 1.846 177.983 176.094 0.071 0.000 1.045 60 V CA 1.721 64.105 62.300 0.140 0.000 1.024 60 V CB -0.284 31.592 31.823 0.089 0.000 0.651 60 V HN 0.201 nan 8.190 nan 0.000 0.449 61 K N 0.862 121.265 120.400 0.005 0.000 2.044 61 K HA -0.150 4.176 4.320 0.010 0.000 0.210 61 K C 2.212 178.822 176.600 0.017 0.000 1.049 61 K CA 1.743 58.026 56.287 -0.006 0.000 0.927 61 K CB -1.007 31.477 32.500 -0.027 0.000 0.713 61 K HN 0.470 nan 8.250 nan 0.000 0.443 62 A N 0.455 123.284 122.820 0.015 0.000 1.883 62 A HA -0.262 4.064 4.320 0.010 0.000 0.217 62 A C 2.135 179.802 177.584 0.140 0.000 1.186 62 A CA 2.114 54.179 52.037 0.046 0.000 0.624 62 A CB -0.868 18.132 19.000 -0.001 0.000 0.822 62 A HN 0.430 nan 8.150 nan 0.000 0.444 63 H N -0.295 118.828 119.070 0.089 0.000 2.293 63 H HA -0.044 4.519 4.556 0.011 0.000 0.300 63 H C 2.294 177.693 175.328 0.119 0.000 1.082 63 H CA 1.717 57.873 56.048 0.179 0.000 1.308 63 H CB -0.889 29.070 29.762 0.329 0.000 1.375 63 H HN 0.344 nan 8.280 nan 0.000 0.495 64 G N 0.816 109.624 108.800 0.014 0.000 2.599 64 G HA2 -0.418 3.547 3.960 0.010 0.000 0.219 64 G HA3 -0.418 3.547 3.960 0.010 0.000 0.219 64 G C 1.748 176.626 174.900 -0.038 0.000 1.193 64 G CA 1.258 46.326 45.100 -0.053 0.000 0.778 64 G HN 0.507 nan 8.290 nan 0.000 0.589 65 K N 1.357 121.755 120.400 -0.004 0.000 2.103 65 K HA -0.179 4.146 4.320 0.010 0.000 0.207 65 K C 2.526 179.150 176.600 0.041 0.000 1.048 65 K CA 1.776 58.073 56.287 0.017 0.000 0.930 65 K CB -0.214 32.296 32.500 0.017 0.000 0.716 65 K HN 0.491 nan 8.250 nan 0.000 0.444 66 K N 0.036 120.456 120.400 0.033 0.000 2.103 66 K HA -0.039 4.287 4.320 0.010 0.000 0.204 66 K C 2.051 178.679 176.600 0.047 0.000 1.052 66 K CA 1.219 57.542 56.287 0.059 0.000 0.945 66 K CB -0.273 32.296 32.500 0.115 0.000 0.722 66 K HN -0.091 nan 8.250 nan 0.000 0.443 67 V N 1.847 121.729 119.914 -0.053 0.000 2.261 67 V HA -0.232 3.894 4.120 0.010 0.000 0.246 67 V C 2.309 178.487 176.094 0.140 0.000 1.047 67 V CA 1.479 63.783 62.300 0.006 0.000 1.015 67 V CB -0.513 31.240 31.823 -0.117 0.000 0.642 67 V HN 0.173 nan 8.190 nan 0.000 0.446 68 L N 1.033 122.326 121.223 0.116 0.000 2.012 68 L HA -0.084 4.262 4.340 0.010 0.000 0.210 68 L C 2.476 179.553 176.870 0.346 0.000 1.073 68 L CA 2.328 57.308 54.840 0.233 0.000 0.748 68 L CB -1.251 40.907 42.059 0.164 0.000 0.891 68 L HN 0.351 nan 8.230 nan 0.000 0.431 69 G N -1.489 107.451 108.800 0.233 0.000 2.442 69 G HA2 -0.291 3.675 3.960 0.010 0.000 0.219 69 G HA3 -0.291 3.675 3.960 0.010 0.000 0.219 69 G C 1.607 176.650 174.900 0.238 0.000 1.141 69 G CA 0.880 46.115 45.100 0.225 0.000 0.763 69 G HN 0.580 nan 8.290 nan 0.000 0.554 70 A N 0.353 123.318 122.820 0.241 0.000 1.873 70 A HA 0.140 4.465 4.320 0.010 0.000 0.215 70 A C 2.138 179.924 177.584 0.337 0.000 1.186 70 A CA 1.433 53.616 52.037 0.243 0.000 0.616 70 A CB -0.584 18.575 19.000 0.266 0.000 0.823 70 A HN 0.353 nan 8.150 nan 0.000 0.442 71 F N 1.728 121.821 119.950 0.238 0.000 2.043 71 F HA -0.262 4.270 4.527 0.009 0.000 0.297 71 F C 2.597 178.456 175.800 0.098 0.000 1.118 71 F CA 2.177 60.288 58.000 0.186 0.000 1.202 71 F CB -0.524 38.529 39.000 0.088 0.000 0.965 71 F HN 0.218 nan 8.300 nan 0.000 0.482 72 S N -0.566 115.384 115.700 0.417 0.000 2.413 72 S HA -0.341 4.135 4.470 0.010 0.000 0.237 72 S C 1.619 176.269 174.600 0.083 0.000 1.044 72 S CA 1.834 60.203 58.200 0.281 0.000 1.024 72 S CB -0.736 62.779 63.200 0.526 0.000 0.829 72 S HN 0.686 nan 8.310 nan 0.000 0.475 73 D N 0.313 120.759 120.400 0.077 0.000 2.289 73 D HA 0.068 4.714 4.640 0.010 0.000 0.207 73 D C 1.961 178.266 176.300 0.009 0.000 0.966 73 D CA 0.908 54.932 54.000 0.040 0.000 0.868 73 D CB -0.446 40.359 40.800 0.009 0.000 0.943 73 D HN 0.317 nan 8.370 nan 0.000 0.514 74 G N 0.736 109.505 108.800 -0.053 0.000 2.414 74 G HA2 -0.205 3.761 3.960 0.010 0.000 0.215 74 G HA3 -0.205 3.761 3.960 0.010 0.000 0.215 74 G C 1.652 176.474 174.900 -0.131 0.000 1.188 74 G CA 0.525 45.626 45.100 0.002 0.000 0.783 74 G HN 0.315 nan 8.290 nan 0.000 0.537 75 L N 0.796 121.845 121.223 -0.292 0.000 2.034 75 L HA -0.242 4.104 4.340 0.010 0.000 0.217 75 L C 3.292 180.037 176.870 -0.209 0.000 1.077 75 L CA 1.446 56.097 54.840 -0.315 0.000 0.769 75 L CB -0.440 41.354 42.059 -0.443 0.000 0.890 75 L HN 0.345 nan 8.230 nan 0.000 0.435 76 A N -1.577 121.134 122.820 -0.183 0.000 2.168 76 A HA -0.122 4.204 4.320 0.010 0.000 0.215 76 A C 0.576 177.867 177.584 -0.489 0.000 1.152 76 A CA 0.934 52.806 52.037 -0.276 0.000 0.716 76 A CB -0.594 18.268 19.000 -0.228 0.000 0.794 76 A HN 0.606 nan 8.150 nan 0.000 0.465 77 H N -1.424 117.577 119.070 -0.115 0.000 2.779 77 H HA 0.284 4.846 4.556 0.010 0.000 0.230 77 H C 0.621 175.890 175.328 -0.099 0.000 1.365 77 H CA -0.704 55.282 56.048 -0.103 0.000 1.086 77 H CB 0.367 30.058 29.762 -0.118 0.000 2.038 77 H HN 0.110 nan 8.280 nan 0.000 0.558 78 L N 0.452 121.637 121.223 -0.063 0.000 2.129 78 L HA -0.173 4.172 4.340 0.010 0.000 0.212 78 L C 1.370 178.213 176.870 -0.045 0.000 1.087 78 L CA 1.612 56.403 54.840 -0.080 0.000 0.757 78 L CB -0.454 41.530 42.059 -0.125 0.000 0.896 78 L HN 0.480 nan 8.230 nan 0.000 0.434 79 D N -0.801 119.584 120.400 -0.025 0.000 2.264 79 D HA -0.090 4.556 4.640 0.010 0.000 0.208 79 D C 0.877 177.175 176.300 -0.004 0.000 0.966 79 D CA 0.777 54.770 54.000 -0.012 0.000 0.864 79 D CB 0.064 40.860 40.800 -0.005 0.000 0.933 79 D HN 0.145 nan 8.370 nan 0.000 0.499 80 N N -0.058 118.649 118.700 0.011 0.000 2.711 80 N HA 0.149 4.895 4.740 0.010 0.000 0.263 80 N C 0.814 176.324 175.510 -0.000 0.000 1.667 80 N CA -0.051 52.996 53.050 -0.006 0.000 0.785 80 N CB 0.451 38.932 38.487 -0.009 0.000 1.231 80 N HN 0.032 nan 8.380 nan 0.000 0.503 81 L N 0.428 121.659 121.223 0.014 0.000 2.017 81 L HA -0.101 4.245 4.340 0.010 0.000 0.208 81 L C 2.179 179.117 176.870 0.113 0.000 1.073 81 L CA 1.260 56.155 54.840 0.093 0.000 0.745 81 L CB -0.023 42.051 42.059 0.025 0.000 0.894 81 L HN 0.242 nan 8.230 nan 0.000 0.432 82 K N 0.013 120.404 120.400 -0.014 0.000 1.978 82 K HA -0.167 4.159 4.320 0.010 0.000 0.214 82 K C 2.074 178.675 176.600 0.002 0.000 1.049 82 K CA 1.618 57.869 56.287 -0.060 0.000 0.939 82 K CB -0.717 31.631 32.500 -0.253 0.000 0.721 82 K HN 0.376 nan 8.250 nan 0.000 0.441 83 G N 0.035 108.814 108.800 -0.035 0.000 2.450 83 G HA2 -0.250 3.716 3.960 0.010 0.000 0.220 83 G HA3 -0.250 3.716 3.960 0.010 0.000 0.220 83 G C 1.470 176.309 174.900 -0.102 0.000 1.130 83 G CA 1.427 46.498 45.100 -0.048 0.000 0.760 83 G HN 0.264 nan 8.290 nan 0.000 0.557 84 T N 0.521 114.983 114.554 -0.153 0.000 2.737 84 T HA -0.021 4.335 4.350 0.010 0.000 0.265 84 T C 1.575 176.019 174.700 -0.426 0.000 1.038 84 T CA 0.821 62.708 62.100 -0.356 0.000 1.144 84 T CB -0.239 68.363 68.868 -0.443 0.000 0.866 84 T HN 0.263 nan 8.240 nan 0.000 0.434 85 F N 0.605 120.501 119.950 -0.090 0.000 2.693 85 F HA 0.499 5.031 4.527 0.009 0.000 0.303 85 F C 1.974 177.760 175.800 -0.022 0.000 1.097 85 F CA -0.549 57.410 58.000 -0.069 0.000 1.330 85 F CB -0.370 38.566 39.000 -0.107 0.000 1.067 85 F HN 0.081 nan 8.300 nan 0.000 0.565 86 A N 0.001 122.889 122.820 0.113 0.000 1.908 86 A HA -0.180 4.146 4.320 0.010 0.000 0.218 86 A C 2.305 179.930 177.584 0.069 0.000 1.181 86 A CA 2.504 54.605 52.037 0.108 0.000 0.627 86 A CB -1.070 17.976 19.000 0.077 0.000 0.818 86 A HN 0.306 nan 8.150 nan 0.000 0.445 87 T N 0.645 115.223 114.554 0.039 0.000 2.701 87 T HA -0.054 4.302 4.350 0.010 0.000 0.263 87 T C 1.781 176.524 174.700 0.072 0.000 1.040 87 T CA 1.428 63.544 62.100 0.028 0.000 1.147 87 T CB -0.403 68.466 68.868 0.001 0.000 0.865 87 T HN 0.369 nan 8.240 nan 0.000 0.426 88 L N 1.092 122.390 121.223 0.125 0.000 2.265 88 L HA -0.057 4.289 4.340 0.010 0.000 0.215 88 L C 2.807 179.862 176.870 0.307 0.000 1.117 88 L CA 0.826 55.813 54.840 0.245 0.000 0.782 88 L CB -0.724 41.517 42.059 0.303 0.000 0.914 88 L HN 0.301 nan 8.230 nan 0.000 0.441 89 S N 0.188 116.001 115.700 0.188 0.000 2.368 89 S HA -0.163 4.313 4.470 0.010 0.000 0.224 89 S C 1.819 176.455 174.600 0.060 0.000 1.029 89 S CA 1.265 59.569 58.200 0.174 0.000 0.988 89 S CB -0.009 63.290 63.200 0.164 0.000 0.838 89 S HN 0.521 nan 8.310 nan 0.000 0.462 90 E N 0.748 120.945 120.200 -0.004 0.000 2.106 90 E HA -0.130 4.226 4.350 0.010 0.000 0.192 90 E C 2.128 178.671 176.600 -0.095 0.000 0.984 90 E CA 0.974 57.305 56.400 -0.115 0.000 0.806 90 E CB -0.419 29.218 29.700 -0.105 0.000 0.750 90 E HN 0.428 nan 8.360 nan 0.000 0.458 91 L N 1.492 122.712 121.223 -0.006 0.000 1.971 91 L HA -0.221 4.125 4.340 0.010 0.000 0.215 91 L C 2.142 178.949 176.870 -0.105 0.000 1.072 91 L CA 2.138 56.947 54.840 -0.051 0.000 0.758 91 L CB -0.652 41.389 42.059 -0.030 0.000 0.889 91 L HN 0.050 nan 8.230 nan 0.000 0.433 92 H N -1.926 117.129 119.070 -0.024 0.000 2.457 92 H HA -0.163 4.401 4.556 0.013 0.000 0.297 92 H C 2.258 177.508 175.328 -0.131 0.000 1.092 92 H CA 1.506 57.578 56.048 0.039 0.000 1.309 92 H CB -0.688 29.277 29.762 0.338 0.000 1.382 92 H HN 0.565 nan 8.280 nan 0.000 0.535 93 C N 0.454 119.555 119.300 -0.330 0.000 3.244 93 C HA -0.091 4.375 4.460 0.010 0.000 0.291 93 C C 2.267 177.027 174.990 -0.384 0.000 1.295 93 C CA 0.886 59.436 59.018 -0.779 0.000 1.739 93 C CB -0.484 26.554 27.740 -1.169 0.000 2.165 93 C HN 0.541 nan 8.230 nan 0.000 0.497 94 D N 0.310 120.554 120.400 -0.260 0.000 2.221 94 D HA -0.101 4.545 4.640 0.010 0.000 0.204 94 D C 2.157 178.321 176.300 -0.227 0.000 0.982 94 D CA 1.309 55.236 54.000 -0.122 0.000 0.857 94 D CB -0.300 40.483 40.800 -0.029 0.000 0.934 94 D HN 0.640 nan 8.370 nan 0.000 0.475 95 K N -0.617 119.595 120.400 -0.314 0.000 2.306 95 K HA 0.216 4.542 4.320 0.010 0.000 0.200 95 K C 2.090 178.431 176.600 -0.432 0.000 1.083 95 K CA 0.035 56.163 56.287 -0.265 0.000 0.959 95 K CB 0.454 32.872 32.500 -0.136 0.000 0.994 95 K HN 0.035 nan 8.250 nan 0.000 0.492 96 L N 0.120 121.086 121.223 -0.428 0.000 2.307 96 L HA 0.094 4.440 4.340 0.010 0.000 0.211 96 L C -0.124 176.610 176.870 -0.226 0.000 1.099 96 L CA 0.198 54.877 54.840 -0.268 0.000 0.816 96 L CB -0.374 41.561 42.059 -0.206 0.000 0.952 96 L HN 0.291 nan 8.230 nan 0.000 0.455 97 H N -1.001 118.119 119.070 0.084 0.000 2.770 97 H HA -0.099 4.461 4.556 0.007 0.000 0.309 97 H C -0.407 175.058 175.328 0.228 0.000 1.206 97 H CA 0.240 56.383 56.048 0.159 0.000 1.147 97 H CB -2.250 27.601 29.762 0.147 0.000 1.422 97 H HN 0.117 nan 8.280 nan 0.000 0.420 98 V N 1.129 121.104 119.914 0.103 0.000 2.383 98 V HA 0.074 4.200 4.120 0.010 0.000 0.275 98 V C 1.014 177.068 176.094 -0.066 0.000 1.036 98 V CA -0.688 61.458 62.300 -0.257 0.000 0.889 98 V CB 1.934 33.459 31.823 -0.496 0.000 0.985 98 V HN 0.237 nan 8.190 nan 0.000 0.459 99 D N 8.297 128.664 120.400 -0.055 0.000 2.412 99 D HA 0.082 4.728 4.640 0.010 0.000 0.257 99 D C -1.125 174.841 176.300 -0.556 0.000 1.217 99 D CA -1.790 52.120 54.000 -0.150 0.000 0.897 99 D CB 1.700 42.512 40.800 0.020 0.000 1.132 99 D HN 0.285 nan 8.370 nan 0.000 0.493 100 P HA -0.160 nan 4.420 nan 0.000 0.226 100 P C 0.976 177.850 177.300 -0.710 0.000 1.146 100 P CA 0.602 62.970 63.100 -1.219 0.000 0.773 100 P CB 0.356 31.477 31.700 -0.966 0.000 0.772 101 E N 1.031 120.999 120.200 -0.387 0.000 2.219 101 E HA -0.192 4.163 4.350 0.010 0.000 0.198 101 E C 1.725 178.230 176.600 -0.159 0.000 0.998 101 E CA 1.295 57.585 56.400 -0.185 0.000 0.818 101 E CB -0.922 28.726 29.700 -0.086 0.000 0.741 101 E HN 0.214 nan 8.360 nan 0.000 0.477 102 N N -0.470 118.060 118.700 -0.283 0.000 2.331 102 N HA -0.113 4.633 4.740 0.010 0.000 0.180 102 N C 1.229 176.738 175.510 -0.001 0.000 1.019 102 N CA 0.820 53.787 53.050 -0.138 0.000 0.881 102 N CB -0.219 38.195 38.487 -0.122 0.000 0.972 102 N HN 0.228 nan 8.380 nan 0.000 0.435 103 F N 1.898 121.802 119.950 -0.076 0.000 2.126 103 F HA -0.070 4.462 4.527 0.008 0.000 0.299 103 F C 2.504 178.275 175.800 -0.049 0.000 1.096 103 F CA 0.676 58.626 58.000 -0.083 0.000 1.255 103 F CB -0.831 38.089 39.000 -0.134 0.000 0.997 103 F HN -0.060 nan 8.300 nan 0.000 0.479 104 R N 0.242 120.826 120.500 0.140 0.000 2.061 104 R HA -0.106 4.240 4.340 0.010 0.000 0.230 104 R C 2.318 178.638 176.300 0.033 0.000 1.140 104 R CA 1.347 57.485 56.100 0.064 0.000 0.940 104 R CB -0.803 29.506 30.300 0.016 0.000 0.839 104 R HN 0.225 nan 8.270 nan 0.000 0.429 105 L N 0.374 121.582 121.223 -0.024 0.000 2.043 105 L HA -0.227 4.119 4.340 0.010 0.000 0.212 105 L C 2.361 179.248 176.870 0.029 0.000 1.075 105 L CA 0.868 55.651 54.840 -0.095 0.000 0.752 105 L CB -0.548 41.317 42.059 -0.323 0.000 0.891 105 L HN 0.220 nan 8.230 nan 0.000 0.432 106 L N 0.303 121.565 121.223 0.066 0.000 2.072 106 L HA -0.008 4.338 4.340 0.010 0.000 0.205 106 L C 2.428 179.331 176.870 0.054 0.000 1.079 106 L CA 2.006 56.891 54.840 0.074 0.000 0.752 106 L CB -1.148 40.968 42.059 0.094 0.000 0.906 106 L HN 0.125 nan 8.230 nan 0.000 0.436 107 G N -0.493 108.351 108.800 0.073 0.000 2.469 107 G HA2 -0.337 3.629 3.960 0.010 0.000 0.220 107 G HA3 -0.337 3.629 3.960 0.010 0.000 0.220 107 G C 1.444 176.396 174.900 0.086 0.000 1.136 107 G CA 1.017 46.169 45.100 0.085 0.000 0.759 107 G HN 0.461 nan 8.290 nan 0.000 0.562 108 N N 0.174 118.927 118.700 0.088 0.000 2.135 108 N HA -0.064 4.682 4.740 0.010 0.000 0.186 108 N C 2.356 177.922 175.510 0.094 0.000 1.027 108 N CA 1.015 54.126 53.050 0.103 0.000 0.849 108 N CB -0.574 37.980 38.487 0.111 0.000 1.002 108 N HN 0.181 nan 8.380 nan 0.000 0.425 109 V N 1.690 121.661 119.914 0.095 0.000 2.407 109 V HA -0.157 3.969 4.120 0.010 0.000 0.248 109 V C 2.347 178.440 176.094 -0.002 0.000 1.055 109 V CA 0.885 63.218 62.300 0.055 0.000 1.049 109 V CB -0.493 31.370 31.823 0.067 0.000 0.662 109 V HN 0.191 nan 8.190 nan 0.000 0.455 110 L N -0.082 121.131 121.223 -0.016 0.000 2.079 110 L HA -0.119 4.227 4.340 0.010 0.000 0.210 110 L C 2.331 179.153 176.870 -0.080 0.000 1.081 110 L CA 1.840 56.638 54.840 -0.069 0.000 0.752 110 L CB -0.567 41.416 42.059 -0.126 0.000 0.896 110 L HN 0.116 nan 8.230 nan 0.000 0.433 111 V N 0.148 120.058 119.914 -0.008 0.000 2.261 111 V HA -0.219 3.907 4.120 0.010 0.000 0.246 111 V C 2.652 178.682 176.094 -0.107 0.000 1.047 111 V CA 1.854 64.165 62.300 0.019 0.000 1.015 111 V CB -1.556 30.386 31.823 0.200 0.000 0.642 111 V HN 0.632 nan 8.190 nan 0.000 0.446 112 G N -0.366 108.418 108.800 -0.027 0.000 2.505 112 G HA2 -0.253 3.713 3.960 0.010 0.000 0.220 112 G HA3 -0.253 3.713 3.960 0.010 0.000 0.220 112 G C 1.669 176.519 174.900 -0.082 0.000 1.145 112 G CA 1.461 46.539 45.100 -0.036 0.000 0.761 112 G HN 0.389 nan 8.290 nan 0.000 0.571 113 V N 0.827 120.681 119.914 -0.101 0.000 2.270 113 V HA -0.091 4.035 4.120 0.010 0.000 0.245 113 V C 2.933 178.957 176.094 -0.117 0.000 1.043 113 V CA 1.520 63.770 62.300 -0.083 0.000 1.014 113 V CB -0.459 31.303 31.823 -0.101 0.000 0.645 113 V HN 0.363 nan 8.190 nan 0.000 0.447 114 L N 0.173 121.246 121.223 -0.251 0.000 2.043 114 L HA -0.227 4.119 4.340 0.010 0.000 0.212 114 L C 2.737 179.357 176.870 -0.417 0.000 1.075 114 L CA 1.707 56.370 54.840 -0.295 0.000 0.752 114 L CB -0.880 40.836 42.059 -0.572 0.000 0.891 114 L HN 0.383 nan 8.230 nan 0.000 0.432 115 A N -0.954 121.446 122.820 -0.699 0.000 1.858 115 A HA -0.293 4.033 4.320 0.010 0.000 0.216 115 A C 2.284 179.854 177.584 -0.024 0.000 1.190 115 A CA 1.844 53.676 52.037 -0.341 0.000 0.617 115 A CB -1.049 17.888 19.000 -0.105 0.000 0.827 115 A HN 0.534 nan 8.150 nan 0.000 0.443 116 H N -2.104 116.899 119.070 -0.112 0.000 2.387 116 H HA -0.225 4.336 4.556 0.010 0.000 0.299 116 H C 2.188 177.472 175.328 -0.074 0.000 1.099 116 H CA 2.154 58.161 56.048 -0.069 0.000 1.315 116 H CB -0.043 29.675 29.762 -0.074 0.000 1.380 116 H HN 0.703 nan 8.280 nan 0.000 0.513 117 H N -0.286 118.616 119.070 -0.279 0.000 2.343 117 H HA -0.069 4.494 4.556 0.010 0.000 0.303 117 H C 1.593 176.614 175.328 -0.513 0.000 1.068 117 H CA 1.831 57.576 56.048 -0.504 0.000 1.359 117 H CB -0.417 28.957 29.762 -0.646 0.000 1.402 117 H HN 0.218 nan 8.280 nan 0.000 0.515 118 F N 0.086 119.865 119.950 -0.285 0.000 2.664 118 F HA 0.204 4.736 4.527 0.009 0.000 0.296 118 F C 2.130 177.867 175.800 -0.105 0.000 1.125 118 F CA 0.682 58.543 58.000 -0.232 0.000 1.444 118 F CB -0.391 38.552 39.000 -0.095 0.000 1.114 118 F HN 0.455 nan 8.300 nan 0.000 0.576 119 G N 1.015 109.857 108.800 0.071 0.000 2.672 119 G HA2 -0.450 3.516 3.960 0.010 0.000 0.324 119 G HA3 -0.450 3.516 3.960 0.010 0.000 0.324 119 G C 1.467 176.458 174.900 0.152 0.000 1.286 119 G CA 0.822 45.968 45.100 0.076 0.000 1.004 119 G HN 0.259 nan 8.290 nan 0.000 0.548 120 K N 0.620 121.079 120.400 0.097 0.000 2.077 120 K HA -0.221 4.105 4.320 0.010 0.000 0.213 120 K C 2.501 179.165 176.600 0.106 0.000 1.051 120 K CA 2.075 58.415 56.287 0.088 0.000 0.929 120 K CB -0.290 32.241 32.500 0.052 0.000 0.715 120 K HN 0.677 nan 8.250 nan 0.000 0.451 121 E N 0.115 120.388 120.200 0.122 0.000 2.331 121 E HA -0.186 4.170 4.350 0.010 0.000 0.199 121 E C 0.104 176.792 176.600 0.146 0.000 1.008 121 E CA 0.518 56.983 56.400 0.109 0.000 0.843 121 E CB -0.026 29.741 29.700 0.113 0.000 0.761 121 E HN 0.142 nan 8.360 nan 0.000 0.507 122 F N 2.728 122.705 119.950 0.046 0.000 2.541 122 F HA 0.164 4.697 4.527 0.010 0.000 0.351 122 F C -0.106 175.725 175.800 0.052 0.000 1.209 122 F CA -0.468 57.559 58.000 0.044 0.000 1.277 122 F CB -0.174 38.879 39.000 0.087 0.000 1.632 122 F HN -0.151 nan 8.300 nan 0.000 0.619 123 T N 2.278 116.740 114.554 -0.154 0.000 2.868 123 T HA 0.261 4.616 4.350 0.010 0.000 0.292 123 T C -1.611 172.956 174.700 -0.222 0.000 1.028 123 T CA -1.595 60.429 62.100 -0.126 0.000 1.059 123 T CB 1.336 70.162 68.868 -0.071 0.000 0.991 123 T HN 0.188 nan 8.240 nan 0.000 0.531 124 P HA -0.155 nan 4.420 nan 0.000 0.218 124 P C -1.270 175.956 177.300 -0.124 0.000 1.165 124 P CA 1.813 64.853 63.100 -0.100 0.000 0.922 124 P CB -1.167 30.508 31.700 -0.041 0.000 0.794 125 P HA -0.098 nan 4.420 nan 0.000 0.216 125 P C 1.672 178.894 177.300 -0.130 0.000 1.150 125 P CA 1.218 64.261 63.100 -0.093 0.000 0.837 125 P CB -0.527 31.131 31.700 -0.070 0.000 0.786 126 V N 0.664 120.463 119.914 -0.191 0.000 2.307 126 V HA -0.255 3.871 4.120 0.010 0.000 0.245 126 V C 3.026 178.960 176.094 -0.266 0.000 1.045 126 V CA 2.046 64.224 62.300 -0.205 0.000 1.024 126 V CB -1.333 30.373 31.823 -0.196 0.000 0.651 126 V HN 0.181 nan 8.190 nan 0.000 0.449 127 Q N 0.322 119.777 119.800 -0.575 0.000 2.062 127 Q HA -0.304 4.041 4.340 0.010 0.000 0.209 127 Q C 2.236 178.222 176.000 -0.025 0.000 0.996 127 Q CA 2.697 58.276 55.803 -0.373 0.000 0.859 127 Q CB -0.400 28.170 28.738 -0.280 0.000 0.920 127 Q HN 0.594 nan 8.270 nan 0.000 0.415 128 A N 0.910 123.694 122.820 -0.060 0.000 1.892 128 A HA -0.207 4.119 4.320 0.010 0.000 0.218 128 A C 2.370 179.938 177.584 -0.027 0.000 1.188 128 A CA 2.304 54.328 52.037 -0.022 0.000 0.631 128 A CB -1.300 17.677 19.000 -0.037 0.000 0.822 128 A HN 0.657 nan 8.150 nan 0.000 0.447 129 A N -1.824 120.952 122.820 -0.074 0.000 1.902 129 A HA -0.099 4.227 4.320 0.010 0.000 0.217 129 A C 2.115 179.597 177.584 -0.171 0.000 1.181 129 A CA 1.685 53.632 52.037 -0.151 0.000 0.623 129 A CB -0.796 18.078 19.000 -0.210 0.000 0.818 129 A HN 0.592 nan 8.150 nan 0.000 0.443 130 Y N 0.385 120.704 120.300 0.032 0.000 2.242 130 Y HA -0.190 4.366 4.550 0.009 0.000 0.291 130 Y C 2.821 178.789 175.900 0.114 0.000 1.137 130 Y CA 1.690 59.866 58.100 0.127 0.000 1.181 130 Y CB -0.194 38.431 38.460 0.274 0.000 0.989 130 Y HN 0.372 nan 8.280 nan 0.000 0.527 131 Q N 0.292 120.219 119.800 0.212 0.000 2.181 131 Q HA -0.232 4.114 4.340 0.010 0.000 0.205 131 Q C 1.973 178.023 176.000 0.083 0.000 0.980 131 Q CA 1.505 57.397 55.803 0.147 0.000 0.862 131 Q CB -0.287 28.519 28.738 0.114 0.000 0.905 131 Q HN 0.516 nan 8.270 nan 0.000 0.429 132 K N -0.039 120.377 120.400 0.027 0.000 2.103 132 K HA -0.046 4.280 4.320 0.010 0.000 0.204 132 K C 2.205 178.786 176.600 -0.032 0.000 1.052 132 K CA 0.675 56.952 56.287 -0.017 0.000 0.945 132 K CB 0.081 32.541 32.500 -0.066 0.000 0.722 132 K HN -0.045 nan 8.250 nan 0.000 0.443 133 V N 1.262 121.154 119.914 -0.037 0.000 2.237 133 V HA -0.241 3.884 4.120 0.010 0.000 0.245 133 V C 2.334 178.429 176.094 0.001 0.000 1.046 133 V CA 2.013 64.271 62.300 -0.069 0.000 1.007 133 V CB -0.383 31.378 31.823 -0.103 0.000 0.638 133 V HN 0.277 nan 8.190 nan 0.000 0.445 134 V N -0.428 119.577 119.914 0.152 0.000 2.469 134 V HA -0.180 3.946 4.120 0.010 0.000 0.251 134 V C 2.354 178.492 176.094 0.073 0.000 1.064 134 V CA 2.152 64.575 62.300 0.206 0.000 1.066 134 V CB -1.251 30.732 31.823 0.267 0.000 0.667 134 V HN 0.400 nan 8.190 nan 0.000 0.461 135 A N 0.929 123.774 122.820 0.042 0.000 1.968 135 A HA 0.180 4.506 4.320 0.010 0.000 0.217 135 A C 2.346 179.913 177.584 -0.028 0.000 1.169 135 A CA 1.576 53.622 52.037 0.015 0.000 0.638 135 A CB -1.274 17.737 19.000 0.019 0.000 0.812 135 A HN 0.711 nan 8.150 nan 0.000 0.446 136 G N -0.611 108.153 108.800 -0.059 0.000 2.394 136 G HA2 -0.023 3.943 3.960 0.010 0.000 0.215 136 G HA3 -0.023 3.943 3.960 0.010 0.000 0.215 136 G C 1.483 176.280 174.900 -0.171 0.000 1.165 136 G CA 1.116 46.157 45.100 -0.098 0.000 0.784 136 G HN 0.268 nan 8.290 nan 0.000 0.535 137 V N 1.666 121.437 119.914 -0.240 0.000 2.307 137 V HA -0.106 4.020 4.120 0.010 0.000 0.245 137 V C 3.333 179.185 176.094 -0.404 0.000 1.045 137 V CA 1.990 64.009 62.300 -0.468 0.000 1.024 137 V CB -0.857 30.646 31.823 -0.533 0.000 0.651 137 V HN 0.440 nan 8.190 nan 0.000 0.449 138 A N 0.027 122.730 122.820 -0.194 0.000 2.024 138 A HA -0.217 4.108 4.320 0.010 0.000 0.220 138 A C 2.043 179.603 177.584 -0.041 0.000 1.164 138 A CA 1.945 53.932 52.037 -0.085 0.000 0.643 138 A CB -0.557 18.484 19.000 0.069 0.000 0.806 138 A HN 0.654 nan 8.150 nan 0.000 0.451 139 N N -0.256 118.405 118.700 -0.065 0.000 2.368 139 N HA 0.028 4.773 4.740 0.010 0.000 0.176 139 N C 1.932 177.437 175.510 -0.010 0.000 1.021 139 N CA 1.009 54.053 53.050 -0.011 0.000 0.888 139 N CB -0.185 38.299 38.487 -0.005 0.000 0.995 139 N HN 0.453 nan 8.380 nan 0.000 0.437 140 A N 1.562 124.323 122.820 -0.098 0.000 1.972 140 A HA -0.031 4.294 4.320 0.010 0.000 0.219 140 A C 2.297 179.875 177.584 -0.010 0.000 1.169 140 A CA 0.835 52.836 52.037 -0.060 0.000 0.635 140 A CB -0.526 18.422 19.000 -0.085 0.000 0.810 140 A HN 0.135 nan 8.150 nan 0.000 0.446 141 L N -1.033 120.069 121.223 -0.202 0.000 2.044 141 L HA -0.099 4.247 4.340 0.010 0.000 0.205 141 L C 2.911 179.892 176.870 0.186 0.000 1.075 141 L CA 0.987 55.684 54.840 -0.239 0.000 0.747 141 L CB -0.435 41.015 42.059 -1.015 0.000 0.903 141 L HN 0.395 nan 8.230 nan 0.000 0.435 142 A N -1.614 121.344 122.820 0.230 0.000 2.216 142 A HA -0.217 4.108 4.320 0.010 0.000 0.214 142 A C 2.089 179.845 177.584 0.288 0.000 1.160 142 A CA 0.774 52.929 52.037 0.196 0.000 0.725 142 A CB -0.997 18.029 19.000 0.044 0.000 0.784 142 A HN 0.487 nan 8.150 nan 0.000 0.472 143 H N 0.010 119.184 119.070 0.174 0.000 2.421 143 H HA -0.040 4.522 4.556 0.010 0.000 0.298 143 H C 0.793 176.196 175.328 0.126 0.000 1.087 143 H CA 1.432 57.553 56.048 0.121 0.000 1.330 143 H CB 0.261 30.063 29.762 0.066 0.000 1.388 143 H HN 0.250 nan 8.280 nan 0.000 0.526 144 K N 0.495 120.895 120.400 -0.000 0.000 2.374 144 K HA 0.017 4.343 4.320 0.010 0.000 0.196 144 K C -0.366 176.105 176.600 -0.214 0.000 1.023 144 K CA -0.249 55.919 56.287 -0.198 0.000 1.103 144 K CB -0.113 32.277 32.500 -0.183 0.000 0.848 144 K HN 0.187 nan 8.250 nan 0.000 0.528 145 Y N 2.203 122.442 120.300 -0.102 0.000 2.683 145 Y HA -0.082 4.474 4.550 0.011 0.000 0.340 145 Y C 1.316 177.268 175.900 0.087 0.000 1.245 145 Y CA 0.646 58.752 58.100 0.009 0.000 1.485 145 Y CB 0.244 38.744 38.460 0.066 0.000 1.328 145 Y HN 0.305 nan 8.280 nan 0.000 0.603 146 H N 0.000 119.131 119.070 0.101 0.000 2.539 146 H HA 0.000 4.561 4.556 0.009 0.000 0.296 146 H CA 0.000 56.079 56.048 0.052 0.000 1.023 146 H CB 0.000 29.763 29.762 0.001 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496