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 1g09_1_B DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.276 176.300 -0.040 0.000 1.140 2 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 2 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 3 L N 3.456 124.649 121.223 -0.051 0.000 2.628 3 L HA 0.073 4.413 4.340 -0.001 0.000 0.274 3 L C 0.273 177.114 176.870 -0.049 0.000 1.209 3 L CA 0.649 55.451 54.840 -0.062 0.000 0.930 3 L CB -0.081 41.929 42.059 -0.083 0.000 1.183 3 L HN 0.763 nan 8.230 nan 0.000 0.492 4 T N 0.320 114.846 114.554 -0.046 0.000 2.766 4 T HA 0.285 4.634 4.350 -0.001 0.000 0.295 4 T C 1.362 176.040 174.700 -0.036 0.000 1.024 4 T CA -0.150 61.929 62.100 -0.036 0.000 1.018 4 T CB 1.350 70.199 68.868 -0.032 0.000 1.002 4 T HN 0.614 nan 8.240 nan 0.000 0.532 5 A N 0.159 122.962 122.820 -0.028 0.000 1.940 5 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 5 A C 2.344 179.913 177.584 -0.025 0.000 1.176 5 A CA 1.634 53.657 52.037 -0.024 0.000 0.631 5 A CB -0.994 17.995 19.000 -0.018 0.000 0.814 5 A HN 0.967 nan 8.150 nan 0.000 0.446 6 E N -0.213 119.972 120.200 -0.025 0.000 2.106 6 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 6 E C 1.932 178.512 176.600 -0.034 0.000 0.984 6 E CA 1.338 57.724 56.400 -0.024 0.000 0.806 6 E CB -0.110 29.577 29.700 -0.022 0.000 0.750 6 E HN 0.781 nan 8.360 nan 0.000 0.458 7 E N 0.270 120.442 120.200 -0.048 0.000 2.072 7 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 7 E C 2.167 178.714 176.600 -0.087 0.000 0.985 7 E CA 0.881 57.237 56.400 -0.073 0.000 0.801 7 E CB 0.097 29.747 29.700 -0.082 0.000 0.750 7 E HN 0.128 nan 8.360 nan 0.000 0.452 8 K N 0.572 120.928 120.400 -0.073 0.000 2.057 8 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 8 K C 2.291 178.866 176.600 -0.041 0.000 1.049 8 K CA 1.064 57.307 56.287 -0.073 0.000 0.931 8 K CB -0.217 32.249 32.500 -0.057 0.000 0.714 8 K HN 0.051 nan 8.250 nan 0.000 0.440 9 A N 1.961 124.768 122.820 -0.022 0.000 1.883 9 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 9 A C 2.477 180.078 177.584 0.029 0.000 1.186 9 A CA 2.115 54.155 52.037 0.005 0.000 0.624 9 A CB -0.734 18.269 19.000 0.005 0.000 0.822 9 A HN 0.354 nan 8.150 nan 0.000 0.444 10 A N -0.884 121.943 122.820 0.011 0.000 1.877 10 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 10 A C 2.293 179.933 177.584 0.092 0.000 1.186 10 A CA 1.852 53.910 52.037 0.035 0.000 0.620 10 A CB -0.997 17.995 19.000 -0.014 0.000 0.822 10 A HN 0.401 nan 8.150 nan 0.000 0.443 11 V N -0.506 119.412 119.914 0.008 0.000 2.307 11 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 11 V C 2.801 179.023 176.094 0.214 0.000 1.045 11 V CA 2.532 64.820 62.300 -0.020 0.000 1.024 11 V CB -0.972 30.619 31.823 -0.387 0.000 0.651 11 V HN 0.626 nan 8.190 nan 0.000 0.449 12 T N 0.249 114.872 114.554 0.115 0.000 2.684 12 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 12 T C 2.007 176.835 174.700 0.214 0.000 1.036 12 T CA 1.715 63.906 62.100 0.153 0.000 1.148 12 T CB -0.456 68.449 68.868 0.062 0.000 0.863 12 T HN 0.573 nan 8.240 nan 0.000 0.436 13 A N 0.900 123.828 122.820 0.180 0.000 1.877 13 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 13 A C 2.046 179.752 177.584 0.203 0.000 1.186 13 A CA 1.568 53.702 52.037 0.161 0.000 0.620 13 A CB -0.973 18.106 19.000 0.132 0.000 0.822 13 A HN 0.523 nan 8.150 nan 0.000 0.443 14 F N -0.884 119.157 119.950 0.152 0.000 2.113 14 F HA -0.164 4.363 4.527 -0.001 0.000 0.297 14 F C 2.202 178.085 175.800 0.138 0.000 1.103 14 F CA 1.684 59.766 58.000 0.137 0.000 1.248 14 F CB -0.399 38.736 39.000 0.225 0.000 0.999 14 F HN 0.515 nan 8.300 nan 0.000 0.475 15 W N 1.793 123.183 121.300 0.151 0.000 2.313 15 W HA -0.225 4.435 4.660 -0.001 0.000 0.293 15 W C 2.136 178.577 176.519 -0.130 0.000 1.216 15 W CA 1.591 58.966 57.345 0.050 0.000 1.223 15 W CB -0.894 28.716 29.460 0.250 0.000 1.138 15 W HN 0.230 nan 8.180 nan 0.000 0.535 16 G N 0.777 109.560 108.800 -0.028 0.000 2.462 16 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.220 16 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.220 16 G C 1.403 176.156 174.900 -0.246 0.000 1.121 16 G CA 1.072 46.111 45.100 -0.102 0.000 0.758 16 G HN 0.377 nan 8.290 nan 0.000 0.559 17 K N -0.118 120.040 120.400 -0.403 0.000 2.426 17 K HA 0.241 4.560 4.320 -0.001 0.000 0.193 17 K C 0.132 176.505 176.600 -0.378 0.000 1.028 17 K CA -0.242 55.827 56.287 -0.364 0.000 1.047 17 K CB 0.777 33.038 32.500 -0.398 0.000 0.821 17 K HN 0.132 nan 8.250 nan 0.000 0.513 18 V N 2.643 122.180 119.914 -0.628 0.000 2.488 18 V HA 0.057 4.177 4.120 -0.001 0.000 0.277 18 V C 0.008 175.853 176.094 -0.414 0.000 1.046 18 V CA -0.409 61.535 62.300 -0.594 0.000 0.986 18 V CB 0.783 31.894 31.823 -1.187 0.000 0.989 18 V HN 0.091 nan 8.190 nan 0.000 0.475 19 K N 3.762 124.029 120.400 -0.222 0.000 2.250 19 K HA 0.216 4.535 4.320 -0.001 0.000 0.280 19 K C 0.914 177.420 176.600 -0.156 0.000 1.098 19 K CA -0.238 55.952 56.287 -0.161 0.000 0.916 19 K CB 1.152 33.588 32.500 -0.107 0.000 1.209 19 K HN 0.597 nan 8.250 nan 0.000 0.461 20 V N -0.217 119.611 119.914 -0.143 0.000 2.594 20 V HA -0.269 3.851 4.120 -0.001 0.000 0.253 20 V C 1.302 177.382 176.094 -0.023 0.000 1.069 20 V CA 1.910 64.170 62.300 -0.067 0.000 1.082 20 V CB -0.484 31.354 31.823 0.025 0.000 0.680 20 V HN 0.710 nan 8.190 nan 0.000 0.469 21 D N 2.259 122.642 120.400 -0.028 0.000 2.084 21 D HA -0.251 4.389 4.640 -0.001 0.000 0.196 21 D C 1.948 178.233 176.300 -0.025 0.000 0.985 21 D CA 1.913 55.904 54.000 -0.014 0.000 0.826 21 D CB -0.767 40.023 40.800 -0.016 0.000 0.978 21 D HN 0.785 nan 8.370 nan 0.000 0.456 22 E N 1.159 121.330 120.200 -0.048 0.000 2.012 22 E HA -0.187 4.163 4.350 -0.001 0.000 0.197 22 E C 2.245 178.811 176.600 -0.057 0.000 1.007 22 E CA 1.404 57.769 56.400 -0.059 0.000 0.816 22 E CB -0.723 28.927 29.700 -0.083 0.000 0.762 22 E HN 0.133 nan 8.360 nan 0.000 0.451 23 V N 1.457 121.329 119.914 -0.069 0.000 2.392 23 V HA -0.198 3.922 4.120 -0.001 0.000 0.249 23 V C 2.473 178.548 176.094 -0.032 0.000 1.059 23 V CA 1.996 64.257 62.300 -0.064 0.000 1.051 23 V CB -1.001 30.769 31.823 -0.088 0.000 0.658 23 V HN 0.594 nan 8.190 nan 0.000 0.455 24 G N -0.027 108.770 108.800 -0.006 0.000 2.404 24 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.215 24 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.215 24 G C 1.624 176.542 174.900 0.031 0.000 1.174 24 G CA 0.830 45.950 45.100 0.033 0.000 0.780 24 G HN 0.573 nan 8.290 nan 0.000 0.537 25 G N 0.212 109.023 108.800 0.018 0.000 2.408 25 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.217 25 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.217 25 G C 1.527 176.427 174.900 -0.001 0.000 1.150 25 G CA 1.120 46.231 45.100 0.019 0.000 0.776 25 G HN 0.530 nan 8.290 nan 0.000 0.542 26 E N 0.355 120.544 120.200 -0.019 0.000 2.072 26 E HA 0.010 4.360 4.350 -0.001 0.000 0.191 26 E C 2.733 179.316 176.600 -0.029 0.000 0.985 26 E CA 0.874 57.254 56.400 -0.033 0.000 0.801 26 E CB -0.173 29.496 29.700 -0.051 0.000 0.750 26 E HN 0.334 nan 8.360 nan 0.000 0.452 27 A N 1.525 124.334 122.820 -0.018 0.000 1.873 27 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 27 A C 2.217 179.805 177.584 0.007 0.000 1.186 27 A CA 0.826 52.859 52.037 -0.006 0.000 0.616 27 A CB -0.653 18.345 19.000 -0.003 0.000 0.823 27 A HN 0.403 nan 8.150 nan 0.000 0.442 28 L N -0.446 120.786 121.223 0.014 0.000 2.046 28 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 28 L C 2.512 179.339 176.870 -0.072 0.000 1.077 28 L CA 1.916 56.751 54.840 -0.009 0.000 0.747 28 L CB -1.045 41.032 42.059 0.029 0.000 0.896 28 L HN 0.467 nan 8.230 nan 0.000 0.432 29 G N -0.445 108.324 108.800 -0.052 0.000 2.418 29 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 29 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 29 G C 1.669 176.525 174.900 -0.074 0.000 1.158 29 G CA 0.453 45.515 45.100 -0.063 0.000 0.771 29 G HN 0.335 nan 8.290 nan 0.000 0.545 30 R N -0.595 119.868 120.500 -0.061 0.000 2.115 30 R HA 0.083 4.422 4.340 -0.001 0.000 0.230 30 R C 2.474 178.716 176.300 -0.097 0.000 1.111 30 R CA 0.811 56.863 56.100 -0.081 0.000 0.976 30 R CB -0.417 29.845 30.300 -0.063 0.000 0.870 30 R HN 0.378 nan 8.270 nan 0.000 0.445 31 L N 1.077 122.279 121.223 -0.035 0.000 2.012 31 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 31 L C 1.904 178.730 176.870 -0.072 0.000 1.073 31 L CA 1.714 56.575 54.840 0.035 0.000 0.748 31 L CB -0.256 41.843 42.059 0.067 0.000 0.891 31 L HN 0.117 nan 8.230 nan 0.000 0.431 32 L N -1.721 119.432 121.223 -0.116 0.000 2.093 32 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 32 L C 2.335 179.120 176.870 -0.142 0.000 1.085 32 L CA 0.881 55.640 54.840 -0.136 0.000 0.755 32 L CB -0.544 41.418 42.059 -0.162 0.000 0.904 32 L HN 0.142 nan 8.230 nan 0.000 0.435 33 V N -1.126 118.700 119.914 -0.146 0.000 2.302 33 V HA -0.179 3.940 4.120 -0.001 0.000 0.243 33 V C 2.278 178.236 176.094 -0.227 0.000 1.036 33 V CA 1.333 63.544 62.300 -0.149 0.000 1.020 33 V CB -0.017 31.735 31.823 -0.118 0.000 0.657 33 V HN 0.164 nan 8.190 nan 0.000 0.453 34 V N -1.531 118.170 119.914 -0.355 0.000 2.453 34 V HA -0.102 4.017 4.120 -0.001 0.000 0.247 34 V C 0.731 176.318 176.094 -0.844 0.000 1.048 34 V CA 1.232 63.157 62.300 -0.625 0.000 1.049 34 V CB -0.555 30.791 31.823 -0.796 0.000 0.672 34 V HN 0.595 nan 8.190 nan 0.000 0.457 35 Y N -0.610 119.461 120.300 -0.382 0.000 2.863 35 Y HA 0.408 4.957 4.550 -0.001 0.000 0.348 35 Y C -1.847 173.524 175.900 -0.881 0.000 1.028 35 Y CA -3.139 54.407 58.100 -0.924 0.000 1.213 35 Y CB 0.377 38.179 38.460 -1.096 0.000 1.120 35 Y HN 0.141 nan 8.280 nan 0.000 0.598 36 P HA -0.219 nan 4.420 nan 0.000 0.216 36 P C 1.392 178.681 177.300 -0.018 0.000 1.153 36 P CA 2.081 65.111 63.100 -0.116 0.000 0.858 36 P CB -0.060 31.663 31.700 0.039 0.000 0.789 37 W N 0.200 121.580 121.300 0.133 0.000 2.359 37 W HA -0.191 4.468 4.660 -0.001 0.000 0.275 37 W C 1.574 178.213 176.519 0.201 0.000 1.217 37 W CA 1.721 59.141 57.345 0.124 0.000 1.196 37 W CB -2.667 26.863 29.460 0.117 0.000 1.129 37 W HN -0.009 nan 8.180 nan 0.000 0.566 38 T N -1.804 112.708 114.554 -0.071 0.000 2.995 38 T HA -0.152 4.197 4.350 -0.001 0.000 0.269 38 T C 1.573 176.510 174.700 0.397 0.000 1.091 38 T CA 1.427 63.673 62.100 0.244 0.000 1.128 38 T CB -0.611 68.282 68.868 0.041 0.000 0.891 38 T HN 0.483 nan 8.240 nan 0.000 0.492 39 Q N 0.700 120.617 119.800 0.194 0.000 2.234 39 Q HA -0.027 4.312 4.340 -0.001 0.000 0.206 39 Q C 2.558 178.646 176.000 0.146 0.000 0.980 39 Q CA 0.974 56.890 55.803 0.187 0.000 0.869 39 Q CB -0.288 28.496 28.738 0.077 0.000 0.912 39 Q HN 0.554 nan 8.270 nan 0.000 0.436 40 R N -0.166 120.356 120.500 0.037 0.000 2.154 40 R HA -0.168 4.171 4.340 -0.001 0.000 0.248 40 R C 1.635 177.733 176.300 -0.337 0.000 1.155 40 R CA 1.407 57.390 56.100 -0.196 0.000 0.979 40 R CB -0.200 29.871 30.300 -0.382 0.000 0.869 40 R HN 0.275 nan 8.270 nan 0.000 0.452 41 F N -1.528 118.384 119.950 -0.062 0.000 2.512 41 F HA 0.025 4.552 4.527 -0.001 0.000 0.296 41 F C 0.814 176.202 175.800 -0.688 0.000 1.110 41 F CA 0.542 58.328 58.000 -0.357 0.000 1.446 41 F CB 0.249 38.969 39.000 -0.466 0.000 1.092 41 F HN -0.121 nan 8.300 nan 0.000 0.554 42 F N -0.392 119.475 119.950 -0.140 0.000 2.928 42 F HA 0.255 4.782 4.527 -0.001 0.000 0.337 42 F C 1.276 176.966 175.800 -0.184 0.000 1.259 42 F CA -0.580 57.149 58.000 -0.451 0.000 1.267 42 F CB -0.507 38.022 39.000 -0.786 0.000 0.986 42 F HN -0.085 nan 8.300 nan 0.000 0.507 43 E N 0.210 120.428 120.200 0.030 0.000 2.204 43 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 43 E C 2.013 178.693 176.600 0.132 0.000 0.990 43 E CA 1.477 57.919 56.400 0.071 0.000 0.821 43 E CB 0.076 29.788 29.700 0.020 0.000 0.750 43 E HN 0.390 nan 8.360 nan 0.000 0.477 44 S N -0.011 115.797 115.700 0.179 0.000 2.561 44 S HA -0.037 4.432 4.470 -0.001 0.000 0.225 44 S C 1.348 176.173 174.600 0.374 0.000 0.977 44 S CA 0.166 58.506 58.200 0.234 0.000 0.926 44 S CB -0.142 63.189 63.200 0.218 0.000 0.769 44 S HN 0.105 nan 8.310 nan 0.000 0.533 45 F N 2.767 122.773 119.950 0.094 0.000 2.661 45 F HA 0.355 4.882 4.527 -0.001 0.000 0.298 45 F C 1.925 177.759 175.800 0.056 0.000 1.137 45 F CA -0.184 57.868 58.000 0.088 0.000 1.454 45 F CB -0.773 38.301 39.000 0.123 0.000 1.103 45 F HN 0.487 nan 8.300 nan 0.000 0.577 46 G N -0.306 108.631 108.800 0.229 0.000 2.501 46 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.213 46 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.213 46 G C -0.951 174.014 174.900 0.108 0.000 1.158 46 G CA -0.399 44.777 45.100 0.127 0.000 1.079 46 G HN 0.099 nan 8.290 nan 0.000 0.586 47 D N 1.021 121.467 120.400 0.077 0.000 2.383 47 D HA 0.539 5.178 4.640 -0.001 0.000 0.252 47 D C 1.092 177.429 176.300 0.061 0.000 1.166 47 D CA 0.197 54.231 54.000 0.057 0.000 0.879 47 D CB 0.600 41.422 40.800 0.037 0.000 1.164 47 D HN 0.463 nan 8.370 nan 0.000 0.462 48 L N 2.600 123.853 121.223 0.051 0.000 3.410 48 L HA 0.042 4.382 4.340 -0.001 0.000 0.309 48 L C 1.951 178.834 176.870 0.021 0.000 1.254 48 L CA -0.114 54.748 54.840 0.038 0.000 1.048 48 L CB 0.229 42.317 42.059 0.049 0.000 1.442 48 L HN 0.352 nan 8.230 nan 0.000 0.615 49 S N -0.685 115.028 115.700 0.021 0.000 2.374 49 S HA -0.115 4.354 4.470 -0.001 0.000 0.227 49 S C 1.127 175.731 174.600 0.006 0.000 1.037 49 S CA 1.481 59.690 58.200 0.015 0.000 1.024 49 S CB -0.623 62.586 63.200 0.015 0.000 0.861 49 S HN 0.527 nan 8.310 nan 0.000 0.456 50 T N -3.555 111.000 114.554 0.002 0.000 2.907 50 T HA 0.819 5.169 4.350 -0.001 0.000 0.290 50 T C 1.086 175.778 174.700 -0.014 0.000 1.066 50 T CA -0.395 61.701 62.100 -0.006 0.000 1.012 50 T CB 1.432 70.297 68.868 -0.006 0.000 1.184 50 T HN 0.230 nan 8.240 nan 0.000 0.522 51 A N 0.973 123.780 122.820 -0.022 0.000 1.892 51 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 51 A C 1.921 179.490 177.584 -0.025 0.000 1.188 51 A CA 2.161 54.179 52.037 -0.031 0.000 0.631 51 A CB -1.205 17.773 19.000 -0.036 0.000 0.822 51 A HN 0.920 nan 8.150 nan 0.000 0.447 52 D N -0.059 120.330 120.400 -0.019 0.000 2.117 52 D HA -0.034 4.605 4.640 -0.001 0.000 0.198 52 D C 2.277 178.572 176.300 -0.009 0.000 0.982 52 D CA 1.421 55.412 54.000 -0.015 0.000 0.828 52 D CB -0.508 40.284 40.800 -0.013 0.000 0.967 52 D HN 0.445 nan 8.370 nan 0.000 0.464 53 A N 1.011 123.828 122.820 -0.005 0.000 1.865 53 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 53 A C 2.597 180.186 177.584 0.008 0.000 1.191 53 A CA 1.587 53.627 52.037 0.004 0.000 0.623 53 A CB -0.869 18.136 19.000 0.009 0.000 0.826 53 A HN 0.144 nan 8.150 nan 0.000 0.444 54 V N 0.110 120.023 119.914 -0.001 0.000 2.261 54 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 54 V C 2.622 178.712 176.094 -0.007 0.000 1.047 54 V CA 2.019 64.316 62.300 -0.004 0.000 1.015 54 V CB -0.749 31.057 31.823 -0.028 0.000 0.642 54 V HN 0.520 nan 8.190 nan 0.000 0.446 55 M N 0.245 119.835 119.600 -0.016 0.000 2.374 55 M HA -0.055 4.425 4.480 -0.001 0.000 0.264 55 M C 1.479 177.773 176.300 -0.010 0.000 1.067 55 M CA 1.285 56.574 55.300 -0.018 0.000 1.103 55 M CB -1.207 31.377 32.600 -0.027 0.000 1.402 55 M HN 0.460 nan 8.290 nan 0.000 0.444 56 N N 0.321 119.018 118.700 -0.005 0.000 2.236 56 N HA 0.004 4.744 4.740 -0.001 0.000 0.196 56 N C 0.361 175.873 175.510 0.003 0.000 1.114 56 N CA -0.049 52.999 53.050 -0.004 0.000 0.859 56 N CB 0.213 38.696 38.487 -0.007 0.000 0.982 56 N HN 0.332 nan 8.380 nan 0.000 0.493 57 N N 2.944 121.652 118.700 0.014 0.000 2.447 57 N HA 0.010 4.749 4.740 -0.001 0.000 0.263 57 N C -1.755 173.762 175.510 0.012 0.000 1.226 57 N CA -1.015 52.050 53.050 0.024 0.000 0.906 57 N CB 1.619 40.142 38.487 0.059 0.000 1.060 57 N HN -0.018 nan 8.380 nan 0.000 0.468 58 P HA -0.047 nan 4.420 nan 0.000 0.217 58 P C 0.711 177.977 177.300 -0.055 0.000 1.151 58 P CA 1.431 64.515 63.100 -0.026 0.000 0.828 58 P CB 0.345 32.026 31.700 -0.032 0.000 0.788 59 K N -0.634 119.696 120.400 -0.117 0.000 2.155 59 K HA -0.014 4.306 4.320 -0.001 0.000 0.203 59 K C 1.998 178.497 176.600 -0.169 0.000 1.052 59 K CA 0.812 56.907 56.287 -0.321 0.000 0.948 59 K CB -0.789 31.302 32.500 -0.681 0.000 0.728 59 K HN -0.010 nan 8.250 nan 0.000 0.448 60 V N 2.339 122.294 119.914 0.070 0.000 2.237 60 V HA -0.285 3.835 4.120 -0.001 0.000 0.245 60 V C 2.069 178.257 176.094 0.156 0.000 1.046 60 V CA 1.804 64.240 62.300 0.228 0.000 1.007 60 V CB -0.354 31.555 31.823 0.143 0.000 0.638 60 V HN 0.305 nan 8.190 nan 0.000 0.445 61 K N 0.284 120.728 120.400 0.073 0.000 2.074 61 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 61 K C 2.238 178.876 176.600 0.064 0.000 1.048 61 K CA 1.676 57.994 56.287 0.051 0.000 0.926 61 K CB -0.482 32.029 32.500 0.018 0.000 0.713 61 K HN 0.492 nan 8.250 nan 0.000 0.444 62 A N 0.852 123.706 122.820 0.056 0.000 1.930 62 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 62 A C 1.947 179.606 177.584 0.125 0.000 1.175 62 A CA 1.637 53.709 52.037 0.058 0.000 0.627 62 A CB -0.634 18.373 19.000 0.013 0.000 0.815 62 A HN 0.341 nan 8.150 nan 0.000 0.443 63 H N -0.393 118.738 119.070 0.102 0.000 2.357 63 H HA 0.031 4.586 4.556 -0.001 0.000 0.301 63 H C 2.215 177.663 175.328 0.201 0.000 1.082 63 H CA 1.593 57.776 56.048 0.226 0.000 1.342 63 H CB -0.500 29.557 29.762 0.491 0.000 1.389 63 H HN 0.353 nan 8.280 nan 0.000 0.511 64 G N 0.855 109.752 108.800 0.162 0.000 2.469 64 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.219 64 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.219 64 G C 1.789 176.727 174.900 0.063 0.000 1.150 64 G CA 0.752 45.908 45.100 0.093 0.000 0.763 64 G HN 0.288 nan 8.290 nan 0.000 0.561 65 K N 0.605 121.038 120.400 0.056 0.000 2.032 65 K HA -0.087 4.233 4.320 -0.001 0.000 0.209 65 K C 2.579 179.216 176.600 0.062 0.000 1.048 65 K CA 1.298 57.618 56.287 0.056 0.000 0.927 65 K CB -0.260 32.266 32.500 0.044 0.000 0.712 65 K HN 0.275 nan 8.250 nan 0.000 0.441 66 K N 0.265 120.677 120.400 0.020 0.000 2.063 66 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 66 K C 2.114 178.736 176.600 0.037 0.000 1.048 66 K CA 1.349 57.639 56.287 0.005 0.000 0.928 66 K CB -0.158 32.303 32.500 -0.066 0.000 0.713 66 K HN -0.042 nan 8.250 nan 0.000 0.442 67 V N 1.954 121.875 119.914 0.011 0.000 2.295 67 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 67 V C 2.292 178.567 176.094 0.301 0.000 1.049 67 V CA 1.419 63.806 62.300 0.144 0.000 1.024 67 V CB -0.389 31.524 31.823 0.149 0.000 0.648 67 V HN 0.331 nan 8.190 nan 0.000 0.447 68 L N -0.197 121.183 121.223 0.262 0.000 2.141 68 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 68 L C 2.330 179.433 176.870 0.388 0.000 1.094 68 L CA 1.877 56.931 54.840 0.358 0.000 0.763 68 L CB -1.168 41.032 42.059 0.235 0.000 0.908 68 L HN 0.405 nan 8.230 nan 0.000 0.437 69 D N -0.404 120.146 120.400 0.251 0.000 2.117 69 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 69 D C 2.317 178.739 176.300 0.203 0.000 0.987 69 D CA 1.666 55.790 54.000 0.207 0.000 0.829 69 D CB 0.078 40.953 40.800 0.125 0.000 0.961 69 D HN 0.360 nan 8.370 nan 0.000 0.460 70 S N -0.316 115.499 115.700 0.191 0.000 2.382 70 S HA -0.159 4.311 4.470 -0.001 0.000 0.228 70 S C 2.109 176.818 174.600 0.181 0.000 1.027 70 S CA 0.483 58.754 58.200 0.118 0.000 0.991 70 S CB -0.768 62.511 63.200 0.133 0.000 0.823 70 S HN 0.114 nan 8.310 nan 0.000 0.469 71 F N 2.494 122.587 119.950 0.239 0.000 2.102 71 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 71 F C 2.966 178.794 175.800 0.047 0.000 1.105 71 F CA 1.611 59.726 58.000 0.192 0.000 1.239 71 F CB -0.772 38.340 39.000 0.186 0.000 0.991 71 F HN 0.180 nan 8.300 nan 0.000 0.474 72 S N -0.235 115.692 115.700 0.379 0.000 2.383 72 S HA -0.260 4.209 4.470 -0.001 0.000 0.229 72 S C 1.794 176.464 174.600 0.117 0.000 1.030 72 S CA 1.543 59.929 58.200 0.309 0.000 1.002 72 S CB -0.600 62.902 63.200 0.504 0.000 0.829 72 S HN 0.410 nan 8.310 nan 0.000 0.467 73 N N 1.253 120.014 118.700 0.102 0.000 2.142 73 N HA -0.044 4.696 4.740 -0.001 0.000 0.186 73 N C 1.735 177.272 175.510 0.046 0.000 1.023 73 N CA 1.491 54.571 53.050 0.048 0.000 0.852 73 N CB -0.726 37.756 38.487 -0.008 0.000 0.998 73 N HN 0.339 nan 8.380 nan 0.000 0.424 74 G N 0.037 108.840 108.800 0.005 0.000 2.443 74 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.219 74 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.219 74 G C 1.359 176.267 174.900 0.014 0.000 1.131 74 G CA 0.509 45.666 45.100 0.094 0.000 0.775 74 G HN 0.245 nan 8.290 nan 0.000 0.547 75 M N 0.030 119.582 119.600 -0.080 0.000 2.374 75 M HA 0.051 4.531 4.480 -0.001 0.000 0.264 75 M C 2.110 178.312 176.300 -0.163 0.000 1.067 75 M CA 1.010 56.203 55.300 -0.179 0.000 1.103 75 M CB -0.407 31.957 32.600 -0.394 0.000 1.402 75 M HN 0.197 nan 8.290 nan 0.000 0.444 76 K N -0.726 119.541 120.400 -0.221 0.000 2.361 76 K HA -0.003 4.316 4.320 -0.001 0.000 0.196 76 K C 0.221 176.403 176.600 -0.697 0.000 1.039 76 K CA 0.586 56.604 56.287 -0.447 0.000 1.001 76 K CB 0.372 32.517 32.500 -0.590 0.000 0.795 76 K HN 0.413 nan 8.250 nan 0.000 0.495 77 H N 0.164 119.209 119.070 -0.041 0.000 2.535 77 H HA 0.126 4.681 4.556 -0.001 0.000 0.232 77 H C 0.569 175.883 175.328 -0.023 0.000 1.405 77 H CA -0.157 55.869 56.048 -0.037 0.000 1.224 77 H CB 0.222 29.951 29.762 -0.055 0.000 1.763 77 H HN 0.004 nan 8.280 nan 0.000 0.529 78 L N -0.155 121.076 121.223 0.013 0.000 2.450 78 L HA -0.114 4.225 4.340 -0.001 0.000 0.224 78 L C 1.367 178.242 176.870 0.008 0.000 1.149 78 L CA 0.999 55.837 54.840 -0.003 0.000 0.816 78 L CB 0.096 42.123 42.059 -0.052 0.000 0.932 78 L HN 0.222 nan 8.230 nan 0.000 0.449 79 D N -0.925 119.489 120.400 0.024 0.000 2.327 79 D HA -0.046 4.593 4.640 -0.001 0.000 0.205 79 D C 0.315 176.630 176.300 0.026 0.000 0.989 79 D CA 0.825 54.835 54.000 0.017 0.000 0.873 79 D CB 0.355 41.163 40.800 0.013 0.000 0.955 79 D HN 0.164 nan 8.370 nan 0.000 0.515 80 D N 0.052 120.483 120.400 0.052 0.000 2.621 80 D HA 0.164 4.803 4.640 -0.001 0.000 0.274 80 D C 0.920 177.262 176.300 0.069 0.000 1.215 80 D CA -0.153 53.872 54.000 0.041 0.000 0.810 80 D CB 0.145 40.955 40.800 0.017 0.000 1.248 80 D HN -0.126 nan 8.370 nan 0.000 0.517 81 L N 1.001 122.284 121.223 0.099 0.000 2.179 81 L HA 0.081 4.420 4.340 -0.001 0.000 0.208 81 L C 2.431 179.449 176.870 0.246 0.000 1.096 81 L CA 0.471 55.443 54.840 0.219 0.000 0.779 81 L CB -0.095 42.063 42.059 0.165 0.000 0.922 81 L HN 0.243 nan 8.230 nan 0.000 0.443 82 K N 0.557 121.036 120.400 0.131 0.000 2.009 82 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 82 K C 2.043 178.740 176.600 0.162 0.000 1.049 82 K CA 1.689 58.069 56.287 0.156 0.000 0.929 82 K CB -0.336 32.213 32.500 0.082 0.000 0.714 82 K HN 0.355 nan 8.250 nan 0.000 0.440 83 G N -0.180 108.665 108.800 0.075 0.000 2.404 83 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.215 83 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.215 83 G C 1.424 176.287 174.900 -0.063 0.000 1.174 83 G CA 1.335 46.442 45.100 0.011 0.000 0.780 83 G HN 0.326 nan 8.290 nan 0.000 0.537 84 T N 0.746 115.234 114.554 -0.109 0.000 2.803 84 T HA -0.082 4.267 4.350 -0.001 0.000 0.269 84 T C 1.540 175.981 174.700 -0.432 0.000 1.052 84 T CA 0.964 62.880 62.100 -0.307 0.000 1.136 84 T CB -0.262 68.392 68.868 -0.357 0.000 0.864 84 T HN 0.265 nan 8.240 nan 0.000 0.467 85 F N 0.240 120.125 119.950 -0.107 0.000 2.639 85 F HA 0.538 5.064 4.527 -0.001 0.000 0.302 85 F C 1.973 177.687 175.800 -0.144 0.000 1.097 85 F CA -0.621 57.299 58.000 -0.133 0.000 1.294 85 F CB -0.285 38.610 39.000 -0.175 0.000 1.027 85 F HN 0.057 nan 8.300 nan 0.000 0.550 86 A N 0.617 123.423 122.820 -0.024 0.000 1.892 86 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 86 A C 2.477 179.972 177.584 -0.148 0.000 1.188 86 A CA 2.151 54.102 52.037 -0.144 0.000 0.631 86 A CB -1.029 17.905 19.000 -0.110 0.000 0.822 86 A HN 0.328 nan 8.150 nan 0.000 0.447 87 A N -0.578 122.183 122.820 -0.099 0.000 1.898 87 A HA 0.028 4.348 4.320 -0.001 0.000 0.216 87 A C 2.168 179.729 177.584 -0.039 0.000 1.181 87 A CA 1.412 53.403 52.037 -0.078 0.000 0.620 87 A CB -0.551 18.406 19.000 -0.071 0.000 0.819 87 A HN 0.469 nan 8.150 nan 0.000 0.442 88 L N -0.579 120.653 121.223 0.014 0.000 2.141 88 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 88 L C 2.896 179.848 176.870 0.137 0.000 1.094 88 L CA 1.356 56.278 54.840 0.137 0.000 0.763 88 L CB -0.375 41.813 42.059 0.216 0.000 0.908 88 L HN 0.528 nan 8.230 nan 0.000 0.437 89 S N -0.418 115.266 115.700 -0.028 0.000 2.368 89 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 89 S C 1.983 176.500 174.600 -0.139 0.000 1.030 89 S CA 1.293 59.411 58.200 -0.137 0.000 0.999 89 S CB -0.121 62.949 63.200 -0.215 0.000 0.844 89 S HN 0.369 nan 8.310 nan 0.000 0.459 90 E N 0.452 120.567 120.200 -0.141 0.000 2.051 90 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 90 E C 2.150 178.677 176.600 -0.122 0.000 0.991 90 E CA 1.382 57.695 56.400 -0.145 0.000 0.799 90 E CB -0.357 29.268 29.700 -0.125 0.000 0.748 90 E HN 0.532 nan 8.360 nan 0.000 0.449 91 L N 0.707 121.879 121.223 -0.086 0.000 1.989 91 L HA -0.194 4.146 4.340 -0.001 0.000 0.211 91 L C 2.066 178.829 176.870 -0.179 0.000 1.071 91 L CA 2.173 56.931 54.840 -0.138 0.000 0.749 91 L CB -0.882 41.086 42.059 -0.151 0.000 0.890 91 L HN 0.127 nan 8.230 nan 0.000 0.431 92 H N -1.498 117.535 119.070 -0.061 0.000 2.389 92 H HA -0.064 4.492 4.556 -0.001 0.000 0.299 92 H C 2.184 177.525 175.328 0.021 0.000 1.081 92 H CA 1.841 57.905 56.048 0.026 0.000 1.345 92 H CB -0.483 29.349 29.762 0.117 0.000 1.393 92 H HN 0.436 nan 8.280 nan 0.000 0.520 93 C N 0.323 119.596 119.300 -0.045 0.000 2.961 93 C HA -0.055 4.404 4.460 -0.001 0.000 0.287 93 C C 2.313 177.112 174.990 -0.318 0.000 1.310 93 C CA 0.604 59.390 59.018 -0.387 0.000 1.709 93 C CB -0.371 26.808 27.740 -0.935 0.000 2.163 93 C HN 0.586 nan 8.230 nan 0.000 0.517 94 D N 1.108 121.325 120.400 -0.304 0.000 2.123 94 D HA -0.115 4.525 4.640 -0.001 0.000 0.196 94 D C 2.015 178.080 176.300 -0.392 0.000 0.992 94 D CA 1.404 55.250 54.000 -0.257 0.000 0.833 94 D CB -0.340 40.365 40.800 -0.159 0.000 0.954 94 D HN 0.596 nan 8.370 nan 0.000 0.455 95 K N -0.302 119.894 120.400 -0.340 0.000 2.161 95 K HA 0.219 4.538 4.320 -0.001 0.000 0.205 95 K C 2.310 178.713 176.600 -0.328 0.000 1.035 95 K CA 0.132 56.243 56.287 -0.293 0.000 0.970 95 K CB 0.057 32.465 32.500 -0.154 0.000 0.866 95 K HN 0.005 nan 8.250 nan 0.000 0.461 96 L N 0.255 121.353 121.223 -0.209 0.000 2.179 96 L HA 0.020 4.360 4.340 -0.001 0.000 0.208 96 L C -0.021 176.956 176.870 0.179 0.000 1.096 96 L CA 0.477 55.316 54.840 -0.002 0.000 0.779 96 L CB -0.553 41.490 42.059 -0.028 0.000 0.922 96 L HN 0.424 nan 8.230 nan 0.000 0.443 97 H N -1.159 118.031 119.070 0.199 0.000 2.880 97 H HA -0.086 4.469 4.556 -0.001 0.000 0.304 97 H C -0.339 175.168 175.328 0.298 0.000 1.259 97 H CA 0.088 56.306 56.048 0.283 0.000 1.153 97 H CB -2.177 27.722 29.762 0.228 0.000 1.395 97 H HN 0.090 nan 8.280 nan 0.000 0.420 98 V N 1.140 121.224 119.914 0.283 0.000 2.470 98 V HA 0.013 4.133 4.120 -0.001 0.000 0.276 98 V C 1.297 177.327 176.094 -0.107 0.000 1.040 98 V CA -0.264 61.997 62.300 -0.065 0.000 1.008 98 V CB 1.608 33.296 31.823 -0.225 0.000 0.990 98 V HN 0.327 nan 8.190 nan 0.000 0.477 99 D N 7.371 127.666 120.400 -0.176 0.000 2.493 99 D HA 0.029 4.669 4.640 -0.001 0.000 0.240 99 D C -1.416 174.522 176.300 -0.605 0.000 1.142 99 D CA -1.155 52.650 54.000 -0.326 0.000 0.872 99 D CB 1.928 42.606 40.800 -0.204 0.000 1.173 99 D HN 0.276 nan 8.370 nan 0.000 0.467 100 P HA -0.157 nan 4.420 nan 0.000 0.220 100 P C 0.967 178.028 177.300 -0.399 0.000 1.144 100 P CA 0.872 63.668 63.100 -0.507 0.000 0.800 100 P CB 0.295 31.954 31.700 -0.069 0.000 0.772 101 E N 0.081 120.101 120.200 -0.301 0.000 2.209 101 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 101 E C 1.722 178.224 176.600 -0.164 0.000 0.993 101 E CA 1.127 57.424 56.400 -0.172 0.000 0.819 101 E CB -0.810 28.810 29.700 -0.133 0.000 0.745 101 E HN 0.176 nan 8.360 nan 0.000 0.477 102 N N -0.524 118.007 118.700 -0.281 0.000 2.331 102 N HA -0.098 4.641 4.740 -0.001 0.000 0.180 102 N C 1.248 176.675 175.510 -0.138 0.000 1.019 102 N CA 0.734 53.662 53.050 -0.202 0.000 0.881 102 N CB -0.193 38.187 38.487 -0.179 0.000 0.972 102 N HN 0.231 nan 8.380 nan 0.000 0.435 103 F N 1.849 121.790 119.950 -0.015 0.000 2.171 103 F HA -0.006 4.521 4.527 -0.001 0.000 0.300 103 F C 2.297 178.096 175.800 -0.001 0.000 1.090 103 F CA 0.648 58.632 58.000 -0.028 0.000 1.293 103 F CB -0.566 38.397 39.000 -0.062 0.000 1.013 103 F HN -0.066 nan 8.300 nan 0.000 0.486 104 K N 0.329 120.811 120.400 0.137 0.000 2.057 104 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 104 K C 2.118 178.743 176.600 0.041 0.000 1.050 104 K CA 1.084 57.421 56.287 0.083 0.000 0.935 104 K CB -0.453 32.071 32.500 0.040 0.000 0.715 104 K HN 0.264 nan 8.250 nan 0.000 0.439 105 L N 0.653 121.853 121.223 -0.038 0.000 2.046 105 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 105 L C 2.452 179.326 176.870 0.006 0.000 1.077 105 L CA 0.682 55.436 54.840 -0.143 0.000 0.747 105 L CB -0.465 41.331 42.059 -0.438 0.000 0.896 105 L HN 0.183 nan 8.230 nan 0.000 0.432 106 L N 0.350 121.614 121.223 0.069 0.000 2.046 106 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 106 L C 2.387 179.339 176.870 0.137 0.000 1.077 106 L CA 2.088 57.007 54.840 0.131 0.000 0.747 106 L CB -1.115 41.051 42.059 0.179 0.000 0.896 106 L HN 0.135 nan 8.230 nan 0.000 0.432 107 G N -0.751 108.149 108.800 0.166 0.000 2.476 107 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.218 107 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.218 107 G C 1.453 176.425 174.900 0.119 0.000 1.164 107 G CA 1.148 46.355 45.100 0.178 0.000 0.768 107 G HN 0.589 nan 8.290 nan 0.000 0.560 108 N N -0.249 118.519 118.700 0.112 0.000 2.166 108 N HA -0.087 4.653 4.740 -0.001 0.000 0.186 108 N C 2.193 177.766 175.510 0.106 0.000 1.019 108 N CA 0.852 53.968 53.050 0.111 0.000 0.856 108 N CB -0.046 38.504 38.487 0.106 0.000 0.993 108 N HN 0.188 nan 8.380 nan 0.000 0.426 109 V N 1.782 121.765 119.914 0.115 0.000 2.427 109 V HA -0.161 3.958 4.120 -0.001 0.000 0.248 109 V C 2.183 178.293 176.094 0.025 0.000 1.051 109 V CA 1.053 63.410 62.300 0.095 0.000 1.048 109 V CB -0.435 31.465 31.823 0.129 0.000 0.666 109 V HN 0.413 nan 8.190 nan 0.000 0.456 110 L N -0.074 121.151 121.223 0.003 0.000 2.042 110 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 110 L C 2.460 179.266 176.870 -0.106 0.000 1.076 110 L CA 1.883 56.678 54.840 -0.075 0.000 0.749 110 L CB -0.230 41.736 42.059 -0.155 0.000 0.893 110 L HN 0.221 nan 8.230 nan 0.000 0.432 111 V N -0.487 119.407 119.914 -0.033 0.000 2.295 111 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 111 V C 2.605 178.652 176.094 -0.079 0.000 1.049 111 V CA 1.623 63.917 62.300 -0.009 0.000 1.024 111 V CB -0.441 31.484 31.823 0.169 0.000 0.648 111 V HN 0.284 nan 8.190 nan 0.000 0.447 112 V N -0.292 119.617 119.914 -0.010 0.000 2.332 112 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 112 V C 2.413 178.458 176.094 -0.081 0.000 1.055 112 V CA 2.058 64.351 62.300 -0.012 0.000 1.038 112 V CB -0.492 31.345 31.823 0.022 0.000 0.651 112 V HN 0.420 nan 8.190 nan 0.000 0.450 113 V N -0.490 119.364 119.914 -0.099 0.000 2.427 113 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 113 V C 2.243 178.236 176.094 -0.168 0.000 1.051 113 V CA 1.629 63.861 62.300 -0.114 0.000 1.048 113 V CB -0.414 31.358 31.823 -0.086 0.000 0.666 113 V HN 0.445 nan 8.190 nan 0.000 0.456 114 L N -0.063 120.979 121.223 -0.302 0.000 2.093 114 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 114 L C 2.717 179.308 176.870 -0.466 0.000 1.085 114 L CA 1.505 56.088 54.840 -0.428 0.000 0.755 114 L CB -0.754 40.715 42.059 -0.983 0.000 0.904 114 L HN 0.375 nan 8.230 nan 0.000 0.435 115 A N -0.105 122.378 122.820 -0.562 0.000 1.898 115 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 115 A C 2.435 180.002 177.584 -0.028 0.000 1.181 115 A CA 1.479 53.427 52.037 -0.148 0.000 0.620 115 A CB -0.529 18.531 19.000 0.100 0.000 0.819 115 A HN 0.293 nan 8.150 nan 0.000 0.442 116 R N -0.349 120.105 120.500 -0.076 0.000 2.115 116 R HA -0.078 4.261 4.340 -0.001 0.000 0.230 116 R C 1.487 177.707 176.300 -0.133 0.000 1.111 116 R CA 1.439 57.493 56.100 -0.076 0.000 0.976 116 R CB -0.188 30.063 30.300 -0.082 0.000 0.870 116 R HN 0.582 nan 8.270 nan 0.000 0.445 117 N N -0.875 117.703 118.700 -0.204 0.000 2.395 117 N HA -0.046 4.693 4.740 -0.001 0.000 0.175 117 N C 0.641 175.714 175.510 -0.728 0.000 1.029 117 N CA 0.848 53.614 53.050 -0.473 0.000 0.897 117 N CB 0.259 38.408 38.487 -0.563 0.000 0.991 117 N HN 0.155 nan 8.380 nan 0.000 0.441 118 F N 0.420 120.358 119.950 -0.019 0.000 2.704 118 F HA 0.296 4.822 4.527 -0.001 0.000 0.304 118 F C 1.865 177.733 175.800 0.113 0.000 1.094 118 F CA 0.048 58.100 58.000 0.087 0.000 1.275 118 F CB 0.066 39.220 39.000 0.256 0.000 1.073 118 F HN -0.057 nan 8.300 nan 0.000 0.586 119 G N 2.234 111.135 108.800 0.168 0.000 2.672 119 G HA2 -0.504 3.455 3.960 -0.001 0.000 0.324 119 G HA3 -0.504 3.455 3.960 -0.001 0.000 0.324 119 G C 1.439 176.457 174.900 0.197 0.000 1.286 119 G CA 1.094 46.278 45.100 0.139 0.000 1.004 119 G HN 0.471 nan 8.290 nan 0.000 0.548 120 K N 0.531 121.019 120.400 0.146 0.000 2.160 120 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 120 K C 2.073 178.766 176.600 0.155 0.000 1.047 120 K CA 2.282 58.645 56.287 0.126 0.000 0.930 120 K CB -0.231 32.322 32.500 0.088 0.000 0.720 120 K HN 0.618 nan 8.250 nan 0.000 0.450 121 E N -0.173 120.166 120.200 0.232 0.000 2.347 121 E HA -0.073 4.277 4.350 -0.001 0.000 0.196 121 E C -0.199 176.548 176.600 0.246 0.000 1.008 121 E CA 0.243 56.801 56.400 0.264 0.000 0.852 121 E CB 0.017 29.948 29.700 0.386 0.000 0.783 121 E HN 0.268 nan 8.360 nan 0.000 0.505 122 F N 2.490 122.493 119.950 0.089 0.000 2.606 122 F HA 0.073 4.599 4.527 -0.001 0.000 0.347 122 F C 0.428 176.206 175.800 -0.037 0.000 1.207 122 F CA -0.606 57.362 58.000 -0.054 0.000 1.306 122 F CB -0.377 38.628 39.000 0.008 0.000 1.657 122 F HN -0.230 nan 8.300 nan 0.000 0.606 123 T N 1.318 115.737 114.554 -0.225 0.000 2.856 123 T HA 0.140 4.489 4.350 -0.001 0.000 0.306 123 T C -1.583 172.944 174.700 -0.288 0.000 1.062 123 T CA -1.312 60.678 62.100 -0.183 0.000 1.083 123 T CB 1.089 69.890 68.868 -0.112 0.000 0.984 123 T HN 0.185 nan 8.240 nan 0.000 0.542 124 P HA -0.090 nan 4.420 nan 0.000 0.216 124 P C 1.693 178.893 177.300 -0.166 0.000 1.150 124 P CA 0.523 63.538 63.100 -0.142 0.000 0.843 124 P CB -0.163 31.494 31.700 -0.072 0.000 0.787 125 V N -0.793 119.029 119.914 -0.153 0.000 2.307 125 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 125 V C 2.352 178.333 176.094 -0.189 0.000 1.045 125 V CA 1.474 63.694 62.300 -0.134 0.000 1.024 125 V CB -1.229 30.537 31.823 -0.095 0.000 0.651 125 V HN 0.051 nan 8.190 nan 0.000 0.449 126 L N 0.081 121.133 121.223 -0.284 0.000 2.046 126 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 126 L C 2.559 179.159 176.870 -0.450 0.000 1.077 126 L CA 2.051 56.671 54.840 -0.366 0.000 0.747 126 L CB -1.050 40.718 42.059 -0.484 0.000 0.896 126 L HN 0.448 nan 8.230 nan 0.000 0.432 127 Q N -0.920 118.444 119.800 -0.726 0.000 2.096 127 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 127 Q C 2.056 177.993 176.000 -0.106 0.000 0.982 127 Q CA 1.968 57.448 55.803 -0.538 0.000 0.850 127 Q CB -0.101 28.404 28.738 -0.389 0.000 0.901 127 Q HN 0.569 nan 8.270 nan 0.000 0.422 128 A N 1.090 123.835 122.820 -0.125 0.000 1.933 128 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 128 A C 1.616 179.172 177.584 -0.046 0.000 1.175 128 A CA 1.786 53.789 52.037 -0.056 0.000 0.628 128 A CB -0.498 18.463 19.000 -0.064 0.000 0.814 128 A HN 0.490 nan 8.150 nan 0.000 0.444 129 D N -0.982 119.366 120.400 -0.087 0.000 2.144 129 D HA -0.083 4.556 4.640 -0.001 0.000 0.200 129 D C 1.505 177.698 176.300 -0.178 0.000 0.978 129 D CA 0.926 54.841 54.000 -0.142 0.000 0.833 129 D CB -0.444 40.241 40.800 -0.192 0.000 0.961 129 D HN 0.454 nan 8.370 nan 0.000 0.470 130 F N 1.470 121.407 119.950 -0.023 0.000 2.234 130 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 130 F C 2.505 178.352 175.800 0.077 0.000 1.087 130 F CA 0.851 58.893 58.000 0.069 0.000 1.340 130 F CB -0.065 39.051 39.000 0.194 0.000 1.031 130 F HN -0.115 nan 8.300 nan 0.000 0.500 131 Q N 0.398 120.309 119.800 0.185 0.000 2.167 131 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 131 Q C 2.128 178.177 176.000 0.082 0.000 0.970 131 Q CA 1.110 56.994 55.803 0.135 0.000 0.855 131 Q CB -0.357 28.436 28.738 0.092 0.000 0.911 131 Q HN 0.446 nan 8.270 nan 0.000 0.438 132 K N 0.186 120.602 120.400 0.028 0.000 2.057 132 K HA -0.063 4.256 4.320 -0.001 0.000 0.206 132 K C 2.244 178.842 176.600 -0.004 0.000 1.050 132 K CA 1.046 57.330 56.287 -0.005 0.000 0.935 132 K CB -0.134 32.339 32.500 -0.044 0.000 0.715 132 K HN 0.019 nan 8.250 nan 0.000 0.439 133 V N 1.902 121.806 119.914 -0.015 0.000 2.255 133 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 133 V C 2.563 178.720 176.094 0.106 0.000 1.051 133 V CA 2.068 64.373 62.300 0.008 0.000 1.018 133 V CB -0.772 31.022 31.823 -0.049 0.000 0.641 133 V HN 0.228 nan 8.190 nan 0.000 0.445 134 V N -0.512 119.526 119.914 0.207 0.000 2.407 134 V HA -0.148 3.971 4.120 -0.001 0.000 0.248 134 V C 2.462 178.621 176.094 0.109 0.000 1.055 134 V CA 1.967 64.413 62.300 0.244 0.000 1.049 134 V CB -1.380 30.611 31.823 0.281 0.000 0.662 134 V HN 0.396 nan 8.190 nan 0.000 0.455 135 A N 1.319 124.184 122.820 0.075 0.000 1.930 135 A HA 0.088 4.407 4.320 -0.001 0.000 0.217 135 A C 2.399 179.983 177.584 -0.001 0.000 1.175 135 A CA 1.905 53.967 52.037 0.042 0.000 0.627 135 A CB -1.497 17.526 19.000 0.037 0.000 0.815 135 A HN 0.710 nan 8.150 nan 0.000 0.443 136 G N -0.394 108.392 108.800 -0.023 0.000 2.433 136 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.216 136 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.216 136 G C 1.526 176.336 174.900 -0.150 0.000 1.186 136 G CA 1.344 46.407 45.100 -0.062 0.000 0.779 136 G HN 0.314 nan 8.290 nan 0.000 0.543 137 V N 1.681 121.453 119.914 -0.235 0.000 2.295 137 V HA -0.136 3.984 4.120 -0.001 0.000 0.246 137 V C 3.356 179.181 176.094 -0.449 0.000 1.049 137 V CA 2.069 64.034 62.300 -0.558 0.000 1.024 137 V CB -1.004 30.353 31.823 -0.777 0.000 0.648 137 V HN 0.478 nan 8.190 nan 0.000 0.447 138 A N 0.335 123.042 122.820 -0.188 0.000 1.940 138 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 138 A C 2.069 179.636 177.584 -0.029 0.000 1.176 138 A CA 2.124 54.126 52.037 -0.059 0.000 0.631 138 A CB -0.693 18.376 19.000 0.114 0.000 0.814 138 A HN 0.593 nan 8.150 nan 0.000 0.446 139 N N 0.421 119.111 118.700 -0.016 0.000 2.084 139 N HA -0.094 4.646 4.740 -0.001 0.000 0.190 139 N C 1.853 177.391 175.510 0.046 0.000 1.030 139 N CA 1.664 54.751 53.050 0.061 0.000 0.849 139 N CB -0.604 37.900 38.487 0.028 0.000 1.012 139 N HN 0.459 nan 8.380 nan 0.000 0.423 140 A N 0.748 123.519 122.820 -0.082 0.000 2.015 140 A HA 0.010 4.329 4.320 -0.001 0.000 0.219 140 A C 2.300 179.846 177.584 -0.063 0.000 1.163 140 A CA 0.711 52.727 52.037 -0.035 0.000 0.646 140 A CB -0.479 18.483 19.000 -0.064 0.000 0.806 140 A HN 0.213 nan 8.150 nan 0.000 0.448 141 L N -1.291 119.758 121.223 -0.292 0.000 2.179 141 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 141 L C 2.517 179.212 176.870 -0.291 0.000 1.096 141 L CA 0.947 55.483 54.840 -0.507 0.000 0.779 141 L CB -0.269 41.116 42.059 -1.125 0.000 0.922 141 L HN 0.429 nan 8.230 nan 0.000 0.443 142 A N -1.711 121.128 122.820 0.032 0.000 2.337 142 A HA -0.077 4.242 4.320 -0.001 0.000 0.227 142 A C 1.735 179.523 177.584 0.339 0.000 1.259 142 A CA 0.033 52.280 52.037 0.351 0.000 0.870 142 A CB -0.863 18.384 19.000 0.411 0.000 0.927 142 A HN 0.537 nan 8.150 nan 0.000 0.497 143 H N -0.058 119.136 119.070 0.208 0.000 2.252 143 H HA -0.158 4.397 4.556 -0.001 0.000 0.292 143 H C 2.021 177.493 175.328 0.240 0.000 1.082 143 H CA 1.644 57.850 56.048 0.264 0.000 1.229 143 H CB -0.020 29.792 29.762 0.084 0.000 1.353 143 H HN 0.266 nan 8.280 nan 0.000 0.488 144 R N -0.055 120.637 120.500 0.320 0.000 2.357 144 R HA -0.101 4.238 4.340 -0.001 0.000 0.202 144 R C 1.129 177.457 176.300 0.046 0.000 1.047 144 R CA 0.636 56.817 56.100 0.134 0.000 1.034 144 R CB -0.465 29.754 30.300 -0.134 0.000 0.875 144 R HN 0.522 nan 8.270 nan 0.000 0.473 145 Y N -0.770 119.590 120.300 0.101 0.000 2.262 145 Y HA 0.001 4.550 4.550 -0.001 0.000 0.295 145 Y C 1.443 177.325 175.900 -0.031 0.000 1.121 145 Y CA 0.432 58.520 58.100 -0.019 0.000 1.144 145 Y CB -0.315 38.086 38.460 -0.097 0.000 1.043 145 Y HN 0.140 nan 8.280 nan 0.000 0.528 146 H N 0.000 119.213 119.070 0.238 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.127 56.048 0.131 0.000 1.023 146 H CB 0.000 29.808 29.762 0.077 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496