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 1rqa_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPETQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 H N 4.313 123.358 119.070 -0.042 0.000 3.332 2 H HA 0.345 4.902 4.556 0.002 0.000 0.235 2 H C -1.098 174.204 175.328 -0.043 0.000 1.633 2 H CA 0.261 56.287 56.048 -0.037 0.000 1.288 2 H CB 0.113 29.858 29.762 -0.029 0.000 1.547 2 H HN 0.479 nan 8.280 nan 0.000 0.622 3 L N 1.684 122.806 121.223 -0.169 0.000 2.307 3 L HA 0.156 4.497 4.340 0.002 0.000 0.282 3 L C 0.748 177.482 176.870 -0.226 0.000 1.051 3 L CA -0.393 54.331 54.840 -0.192 0.000 0.804 3 L CB 1.797 43.774 42.059 -0.138 0.000 1.197 3 L HN 0.234 nan 8.230 nan 0.000 0.431 4 T N 4.000 118.420 114.554 -0.222 0.000 2.882 4 T HA 0.171 4.523 4.350 0.002 0.000 0.287 4 T C -1.615 173.013 174.700 -0.119 0.000 1.014 4 T CA -1.184 60.811 62.100 -0.175 0.000 1.049 4 T CB 1.659 70.433 68.868 -0.157 0.000 1.001 4 T HN 0.407 nan 8.240 nan 0.000 0.525 5 P HA -0.122 nan 4.420 nan 0.000 0.215 5 P C 1.350 178.611 177.300 -0.066 0.000 1.157 5 P CA 0.968 64.025 63.100 -0.073 0.000 0.868 5 P CB 0.175 31.841 31.700 -0.058 0.000 0.788 6 E N 0.216 120.380 120.200 -0.062 0.000 2.160 6 E HA -0.205 4.147 4.350 0.002 0.000 0.195 6 E C 1.830 178.394 176.600 -0.060 0.000 0.991 6 E CA 1.301 57.670 56.400 -0.052 0.000 0.810 6 E CB -0.972 28.701 29.700 -0.045 0.000 0.742 6 E HN 0.497 nan 8.360 nan 0.000 0.466 7 E N 0.806 120.958 120.200 -0.080 0.000 2.076 7 E HA -0.032 4.319 4.350 0.002 0.000 0.190 7 E C 2.003 178.537 176.600 -0.110 0.000 0.979 7 E CA 0.500 56.843 56.400 -0.094 0.000 0.807 7 E CB -0.029 29.606 29.700 -0.109 0.000 0.761 7 E HN 0.164 nan 8.360 nan 0.000 0.454 8 K N 0.636 120.970 120.400 -0.109 0.000 2.152 8 K HA -0.134 4.187 4.320 0.002 0.000 0.206 8 K C 2.351 178.902 176.600 -0.083 0.000 1.048 8 K CA 1.646 57.866 56.287 -0.112 0.000 0.933 8 K CB -0.052 32.388 32.500 -0.100 0.000 0.721 8 K HN 0.086 nan 8.250 nan 0.000 0.447 9 S N -0.247 115.418 115.700 -0.057 0.000 2.470 9 S HA 0.126 4.597 4.470 0.002 0.000 0.222 9 S C 2.140 176.733 174.600 -0.011 0.000 1.024 9 S CA 0.343 58.527 58.200 -0.027 0.000 0.931 9 S CB 0.298 63.484 63.200 -0.023 0.000 0.791 9 S HN 0.239 nan 8.310 nan 0.000 0.513 10 A N 2.002 124.805 122.820 -0.027 0.000 1.877 10 A HA 0.054 4.375 4.320 0.002 0.000 0.216 10 A C 2.354 179.962 177.584 0.040 0.000 1.186 10 A CA 1.831 53.865 52.037 -0.004 0.000 0.620 10 A CB -1.215 17.770 19.000 -0.025 0.000 0.822 10 A HN 0.426 nan 8.150 nan 0.000 0.443 11 V N -0.442 119.446 119.914 -0.044 0.000 2.261 11 V HA -0.230 3.891 4.120 0.002 0.000 0.246 11 V C 2.763 178.938 176.094 0.135 0.000 1.047 11 V CA 2.512 64.757 62.300 -0.092 0.000 1.015 11 V CB -1.339 30.242 31.823 -0.402 0.000 0.642 11 V HN 0.604 nan 8.190 nan 0.000 0.446 12 T N 0.510 115.101 114.554 0.061 0.000 2.635 12 T HA -0.242 4.110 4.350 0.002 0.000 0.267 12 T C 2.054 176.858 174.700 0.174 0.000 1.040 12 T CA 1.920 64.095 62.100 0.124 0.000 1.156 12 T CB -0.544 68.350 68.868 0.044 0.000 0.863 12 T HN 0.577 nan 8.240 nan 0.000 0.430 13 A N 0.818 123.703 122.820 0.108 0.000 1.908 13 A HA -0.050 4.271 4.320 0.002 0.000 0.218 13 A C 2.275 179.913 177.584 0.090 0.000 1.181 13 A CA 1.461 53.548 52.037 0.084 0.000 0.627 13 A CB -0.868 18.158 19.000 0.044 0.000 0.818 13 A HN 0.420 nan 8.150 nan 0.000 0.445 14 L N -1.450 119.843 121.223 0.118 0.000 2.093 14 L HA -0.113 4.228 4.340 0.002 0.000 0.208 14 L C 2.336 179.278 176.870 0.119 0.000 1.085 14 L CA 1.597 56.441 54.840 0.006 0.000 0.755 14 L CB -0.380 41.715 42.059 0.060 0.000 0.904 14 L HN 0.705 nan 8.230 nan 0.000 0.435 15 W N 0.160 121.539 121.300 0.132 0.000 2.363 15 W HA -0.144 4.516 4.660 0.002 0.000 0.296 15 W C 1.933 178.532 176.519 0.133 0.000 1.212 15 W CA 1.244 58.700 57.345 0.184 0.000 1.260 15 W CB -0.315 29.283 29.460 0.231 0.000 1.131 15 W HN 0.359 nan 8.180 nan 0.000 0.530 16 G N 0.636 109.547 108.800 0.186 0.000 2.479 16 G HA2 -0.275 3.686 3.960 0.002 0.000 0.220 16 G HA3 -0.275 3.686 3.960 0.002 0.000 0.220 16 G C 1.442 176.349 174.900 0.012 0.000 1.115 16 G CA 0.624 45.770 45.100 0.077 0.000 0.757 16 G HN 0.256 nan 8.290 nan 0.000 0.560 17 K N -0.217 120.199 120.400 0.027 0.000 2.374 17 K HA 0.232 4.553 4.320 0.002 0.000 0.196 17 K C 0.026 176.694 176.600 0.114 0.000 1.023 17 K CA -0.335 56.008 56.287 0.093 0.000 1.103 17 K CB 1.029 33.638 32.500 0.182 0.000 0.848 17 K HN 0.107 nan 8.250 nan 0.000 0.528 18 V N 2.886 122.754 119.914 -0.076 0.000 2.555 18 V HA -0.009 4.112 4.120 0.002 0.000 0.286 18 V C 0.317 176.250 176.094 -0.267 0.000 1.044 18 V CA -0.638 61.529 62.300 -0.220 0.000 1.026 18 V CB 0.849 32.244 31.823 -0.714 0.000 0.981 18 V HN 0.266 nan 8.190 nan 0.000 0.480 19 N N 4.780 123.340 118.700 -0.233 0.000 2.415 19 N HA 0.076 4.817 4.740 0.002 0.000 0.250 19 N C 0.788 176.161 175.510 -0.230 0.000 1.127 19 N CA 0.084 53.022 53.050 -0.187 0.000 0.945 19 N CB 1.601 40.008 38.487 -0.132 0.000 1.196 19 N HN 0.421 nan 8.380 nan 0.000 0.499 20 V N 3.511 123.311 119.914 -0.190 0.000 2.407 20 V HA -0.218 3.904 4.120 0.002 0.000 0.248 20 V C 1.226 177.257 176.094 -0.105 0.000 1.055 20 V CA 1.681 63.891 62.300 -0.151 0.000 1.049 20 V CB -0.329 31.452 31.823 -0.070 0.000 0.662 20 V HN 0.580 nan 8.190 nan 0.000 0.455 21 D N -0.369 119.980 120.400 -0.085 0.000 2.144 21 D HA -0.128 4.513 4.640 0.002 0.000 0.200 21 D C 2.224 178.475 176.300 -0.082 0.000 0.978 21 D CA 1.106 55.066 54.000 -0.066 0.000 0.833 21 D CB -0.043 40.729 40.800 -0.048 0.000 0.961 21 D HN 0.531 nan 8.370 nan 0.000 0.470 22 E N -0.132 120.005 120.200 -0.107 0.000 2.060 22 E HA -0.043 4.308 4.350 0.002 0.000 0.189 22 E C 2.143 178.647 176.600 -0.160 0.000 0.974 22 E CA 0.374 56.717 56.400 -0.095 0.000 0.808 22 E CB 0.206 29.890 29.700 -0.027 0.000 0.768 22 E HN 0.049 nan 8.360 nan 0.000 0.453 23 V N 0.902 120.647 119.914 -0.282 0.000 2.427 23 V HA -0.154 3.967 4.120 0.002 0.000 0.248 23 V C 2.288 178.266 176.094 -0.193 0.000 1.051 23 V CA 1.914 64.004 62.300 -0.350 0.000 1.048 23 V CB -0.808 30.738 31.823 -0.461 0.000 0.666 23 V HN 0.393 nan 8.190 nan 0.000 0.456 24 G N 0.223 108.941 108.800 -0.136 0.000 2.421 24 G HA2 -0.167 3.794 3.960 0.002 0.000 0.216 24 G HA3 -0.167 3.794 3.960 0.002 0.000 0.216 24 G C 1.621 176.477 174.900 -0.073 0.000 1.171 24 G CA 0.956 46.008 45.100 -0.080 0.000 0.775 24 G HN 0.575 nan 8.290 nan 0.000 0.543 25 G N 0.006 108.763 108.800 -0.072 0.000 2.421 25 G HA2 -0.066 3.895 3.960 0.002 0.000 0.217 25 G HA3 -0.066 3.895 3.960 0.002 0.000 0.217 25 G C 1.562 176.423 174.900 -0.064 0.000 1.143 25 G CA 1.017 46.080 45.100 -0.061 0.000 0.784 25 G HN 0.508 nan 8.290 nan 0.000 0.541 26 E N 0.128 120.279 120.200 -0.081 0.000 2.072 26 E HA 0.011 4.362 4.350 0.002 0.000 0.191 26 E C 2.844 179.398 176.600 -0.076 0.000 0.985 26 E CA 0.776 57.124 56.400 -0.087 0.000 0.801 26 E CB -0.093 29.547 29.700 -0.100 0.000 0.750 26 E HN 0.374 nan 8.360 nan 0.000 0.452 27 A N 0.682 123.454 122.820 -0.080 0.000 1.873 27 A HA -0.149 4.172 4.320 0.002 0.000 0.215 27 A C 2.079 179.652 177.584 -0.018 0.000 1.186 27 A CA 0.971 52.976 52.037 -0.054 0.000 0.616 27 A CB -0.560 18.399 19.000 -0.070 0.000 0.823 27 A HN 0.289 nan 8.150 nan 0.000 0.442 28 L N 0.066 121.272 121.223 -0.028 0.000 2.093 28 L HA 0.036 4.377 4.340 0.002 0.000 0.208 28 L C 2.418 179.278 176.870 -0.016 0.000 1.085 28 L CA 2.048 56.877 54.840 -0.018 0.000 0.755 28 L CB -0.989 41.041 42.059 -0.048 0.000 0.904 28 L HN 0.327 nan 8.230 nan 0.000 0.435 29 G N -0.733 108.052 108.800 -0.025 0.000 2.459 29 G HA2 -0.287 3.674 3.960 0.002 0.000 0.217 29 G HA3 -0.287 3.674 3.960 0.002 0.000 0.217 29 G C 1.745 176.644 174.900 -0.003 0.000 1.183 29 G CA 0.796 45.885 45.100 -0.018 0.000 0.776 29 G HN 0.367 nan 8.290 nan 0.000 0.552 30 R N -0.480 120.014 120.500 -0.011 0.000 2.152 30 R HA -0.004 4.337 4.340 0.002 0.000 0.232 30 R C 2.471 178.791 176.300 0.034 0.000 1.117 30 R CA 0.938 57.033 56.100 -0.008 0.000 0.981 30 R CB -0.416 29.872 30.300 -0.021 0.000 0.870 30 R HN 0.390 nan 8.270 nan 0.000 0.451 31 L N 1.036 122.312 121.223 0.089 0.000 1.994 31 L HA -0.159 4.182 4.340 0.002 0.000 0.208 31 L C 1.901 178.890 176.870 0.198 0.000 1.071 31 L CA 1.733 56.693 54.840 0.200 0.000 0.745 31 L CB -0.330 41.845 42.059 0.193 0.000 0.892 31 L HN 0.107 nan 8.230 nan 0.000 0.431 32 L N -1.622 119.683 121.223 0.136 0.000 2.131 32 L HA -0.172 4.170 4.340 0.002 0.000 0.210 32 L C 2.339 179.261 176.870 0.086 0.000 1.092 32 L CA 0.739 55.661 54.840 0.136 0.000 0.759 32 L CB -0.647 41.474 42.059 0.102 0.000 0.903 32 L HN 0.163 nan 8.230 nan 0.000 0.435 33 V N -1.126 118.808 119.914 0.034 0.000 2.446 33 V HA -0.126 3.996 4.120 0.002 0.000 0.244 33 V C 2.234 178.289 176.094 -0.066 0.000 1.039 33 V CA 0.979 63.274 62.300 -0.007 0.000 1.045 33 V CB 0.483 32.293 31.823 -0.022 0.000 0.681 33 V HN 0.160 nan 8.190 nan 0.000 0.459 34 V N -1.503 118.322 119.914 -0.147 0.000 2.649 34 V HA -0.044 4.077 4.120 0.002 0.000 0.248 34 V C 0.633 176.414 176.094 -0.521 0.000 1.054 34 V CA 1.110 63.174 62.300 -0.393 0.000 1.073 34 V CB -0.440 31.028 31.823 -0.592 0.000 0.699 34 V HN 0.595 nan 8.190 nan 0.000 0.463 35 Y N -0.282 120.051 120.300 0.055 0.000 2.837 35 Y HA 0.403 4.954 4.550 0.001 0.000 0.356 35 Y C -1.931 174.016 175.900 0.079 0.000 1.035 35 Y CA -2.925 55.214 58.100 0.064 0.000 1.165 35 Y CB 0.446 38.949 38.460 0.071 0.000 1.147 35 Y HN 0.179 nan 8.280 nan 0.000 0.628 36 P HA -0.143 nan 4.420 nan 0.000 0.223 36 P C 0.749 178.128 177.300 0.132 0.000 1.144 36 P CA 1.289 64.463 63.100 0.124 0.000 0.783 36 P CB 0.463 32.206 31.700 0.073 0.000 0.771 37 E N -0.230 120.056 120.200 0.144 0.000 2.114 37 E HA -0.210 4.142 4.350 0.002 0.000 0.199 37 E C 1.933 178.621 176.600 0.146 0.000 1.008 37 E CA 2.166 58.635 56.400 0.114 0.000 0.810 37 E CB -1.758 28.010 29.700 0.113 0.000 0.739 37 E HN 0.401 nan 8.360 nan 0.000 0.456 38 T N -1.511 113.188 114.554 0.241 0.000 3.051 38 T HA -0.155 4.196 4.350 0.002 0.000 0.269 38 T C 1.666 176.593 174.700 0.378 0.000 1.127 38 T CA 0.860 63.183 62.100 0.372 0.000 1.107 38 T CB -0.170 68.927 68.868 0.383 0.000 0.898 38 T HN 0.130 nan 8.240 nan 0.000 0.517 39 Q N 0.996 120.945 119.800 0.249 0.000 2.291 39 Q HA -0.114 4.227 4.340 0.002 0.000 0.206 39 Q C 2.539 178.589 176.000 0.084 0.000 0.976 39 Q CA 1.245 57.183 55.803 0.225 0.000 0.875 39 Q CB -0.319 28.506 28.738 0.144 0.000 0.927 39 Q HN 0.762 nan 8.270 nan 0.000 0.450 40 R N 0.071 120.530 120.500 -0.068 0.000 2.127 40 R HA -0.167 4.174 4.340 0.002 0.000 0.238 40 R C 1.080 177.115 176.300 -0.441 0.000 1.134 40 R CA 1.621 57.539 56.100 -0.304 0.000 0.975 40 R CB -0.402 29.606 30.300 -0.487 0.000 0.865 40 R HN 0.218 nan 8.270 nan 0.000 0.447 41 F N -0.546 119.274 119.950 -0.215 0.000 2.743 41 F HA 0.202 4.730 4.527 0.002 0.000 0.297 41 F C 0.651 176.007 175.800 -0.740 0.000 1.131 41 F CA 0.167 57.877 58.000 -0.483 0.000 1.426 41 F CB 0.280 38.896 39.000 -0.641 0.000 1.116 41 F HN -0.097 nan 8.300 nan 0.000 0.583 42 F N -0.380 119.520 119.950 -0.084 0.000 2.791 42 F HA 0.233 4.761 4.527 0.002 0.000 0.308 42 F C 1.473 177.159 175.800 -0.190 0.000 1.138 42 F CA -0.729 57.059 58.000 -0.354 0.000 1.294 42 F CB -0.551 38.200 39.000 -0.415 0.000 0.975 42 F HN -0.085 nan 8.300 nan 0.000 0.512 43 E N 0.136 120.341 120.200 0.007 0.000 2.204 43 E HA -0.188 4.163 4.350 0.002 0.000 0.195 43 E C 2.300 178.952 176.600 0.086 0.000 0.990 43 E CA 1.452 57.879 56.400 0.045 0.000 0.821 43 E CB 0.058 29.757 29.700 -0.001 0.000 0.750 43 E HN 0.318 nan 8.360 nan 0.000 0.477 44 S N -0.229 115.518 115.700 0.078 0.000 2.515 44 S HA -0.067 4.404 4.470 0.002 0.000 0.231 44 S C 1.347 176.150 174.600 0.338 0.000 0.987 44 S CA 0.275 58.568 58.200 0.155 0.000 0.936 44 S CB -0.174 63.104 63.200 0.130 0.000 0.766 44 S HN 0.131 nan 8.310 nan 0.000 0.528 45 F N 2.563 122.585 119.950 0.120 0.000 2.748 45 F HA 0.377 4.905 4.527 0.002 0.000 0.299 45 F C 1.961 177.796 175.800 0.059 0.000 1.154 45 F CA -0.351 57.704 58.000 0.092 0.000 1.446 45 F CB -0.793 38.271 39.000 0.107 0.000 1.112 45 F HN 0.510 nan 8.300 nan 0.000 0.584 46 G N 0.105 109.045 108.800 0.234 0.000 2.484 46 G HA2 -0.256 3.705 3.960 0.002 0.000 0.225 46 G HA3 -0.256 3.705 3.960 0.002 0.000 0.225 46 G C -0.687 174.283 174.900 0.117 0.000 1.250 46 G CA -0.393 44.788 45.100 0.135 0.000 0.926 46 G HN 0.137 nan 8.290 nan 0.000 0.581 47 D N 1.158 121.606 120.400 0.080 0.000 2.426 47 D HA 0.371 5.012 4.640 0.002 0.000 0.261 47 D C 1.081 177.423 176.300 0.071 0.000 1.245 47 D CA 0.509 54.547 54.000 0.063 0.000 0.917 47 D CB -0.198 40.626 40.800 0.040 0.000 1.123 47 D HN 0.532 nan 8.370 nan 0.000 0.508 48 L N 2.957 124.224 121.223 0.073 0.000 3.393 48 L HA 0.105 4.446 4.340 0.002 0.000 0.319 48 L C 1.610 178.512 176.870 0.054 0.000 1.309 48 L CA -0.247 54.636 54.840 0.073 0.000 0.962 48 L CB 0.277 42.398 42.059 0.104 0.000 1.391 48 L HN 0.313 nan 8.230 nan 0.000 0.607 49 S N -1.536 114.188 115.700 0.040 0.000 2.436 49 S HA 0.025 4.496 4.470 0.002 0.000 0.228 49 S C 0.991 175.604 174.600 0.023 0.000 1.014 49 S CA 0.752 58.970 58.200 0.030 0.000 0.950 49 S CB -0.165 63.049 63.200 0.024 0.000 0.784 49 S HN 0.485 nan 8.310 nan 0.000 0.504 50 T N -3.060 111.506 114.554 0.020 0.000 2.883 50 T HA 0.590 4.942 4.350 0.002 0.000 0.296 50 T C -2.710 171.995 174.700 0.009 0.000 1.117 50 T CA -1.818 60.289 62.100 0.012 0.000 1.006 50 T CB 1.487 70.359 68.868 0.007 0.000 1.191 50 T HN -0.242 nan 8.240 nan 0.000 0.508 51 P HA -0.148 nan 4.420 nan 0.000 0.216 51 P C 1.175 178.471 177.300 -0.006 0.000 1.167 51 P CA 1.362 64.459 63.100 -0.005 0.000 0.914 51 P CB -0.050 31.644 31.700 -0.011 0.000 0.793 52 D N -1.051 119.345 120.400 -0.006 0.000 2.182 52 D HA -0.145 4.496 4.640 0.002 0.000 0.201 52 D C 1.874 178.171 176.300 -0.005 0.000 0.986 52 D CA 1.633 55.628 54.000 -0.008 0.000 0.847 52 D CB -0.453 40.343 40.800 -0.008 0.000 0.942 52 D HN 0.144 nan 8.370 nan 0.000 0.467 53 A N 0.572 123.393 122.820 0.003 0.000 1.929 53 A HA -0.054 4.268 4.320 0.002 0.000 0.216 53 A C 2.544 180.135 177.584 0.012 0.000 1.176 53 A CA 0.654 52.696 52.037 0.008 0.000 0.628 53 A CB -0.489 18.521 19.000 0.016 0.000 0.816 53 A HN 0.111 nan 8.150 nan 0.000 0.444 54 V N 0.126 120.049 119.914 0.015 0.000 2.307 54 V HA -0.238 3.883 4.120 0.002 0.000 0.245 54 V C 2.634 178.729 176.094 0.001 0.000 1.045 54 V CA 1.944 64.256 62.300 0.020 0.000 1.024 54 V CB -0.577 31.260 31.823 0.023 0.000 0.651 54 V HN 0.494 nan 8.190 nan 0.000 0.449 55 M N 0.328 119.922 119.600 -0.010 0.000 2.296 55 M HA -0.001 4.480 4.480 0.002 0.000 0.265 55 M C 2.085 178.369 176.300 -0.028 0.000 1.064 55 M CA 1.763 57.048 55.300 -0.024 0.000 1.109 55 M CB -1.519 31.063 32.600 -0.031 0.000 1.396 55 M HN 0.432 nan 8.290 nan 0.000 0.430 56 G N 0.128 108.915 108.800 -0.022 0.000 3.042 56 G HA2 -0.080 3.881 3.960 0.002 0.000 0.212 56 G HA3 -0.080 3.881 3.960 0.002 0.000 0.212 56 G C 0.596 175.479 174.900 -0.028 0.000 1.166 56 G CA -0.227 44.858 45.100 -0.025 0.000 0.767 56 G HN 0.373 nan 8.290 nan 0.000 0.546 57 N N 1.440 120.124 118.700 -0.027 0.000 2.452 57 N HA 0.113 4.854 4.740 0.002 0.000 0.266 57 N C -1.161 174.303 175.510 -0.076 0.000 1.175 57 N CA -1.734 51.293 53.050 -0.038 0.000 0.945 57 N CB 2.169 40.649 38.487 -0.012 0.000 1.063 57 N HN -0.035 nan 8.380 nan 0.000 0.472 58 P HA -0.103 nan 4.420 nan 0.000 0.220 58 P C 0.563 177.761 177.300 -0.170 0.000 1.148 58 P CA 1.245 64.284 63.100 -0.102 0.000 0.803 58 P CB 0.544 32.197 31.700 -0.079 0.000 0.782 59 K N -0.448 119.784 120.400 -0.280 0.000 2.186 59 K HA 0.012 4.333 4.320 0.002 0.000 0.202 59 K C 2.143 178.370 176.600 -0.621 0.000 1.052 59 K CA 0.583 56.539 56.287 -0.552 0.000 0.965 59 K CB -0.462 31.514 32.500 -0.874 0.000 0.746 59 K HN -0.038 nan 8.250 nan 0.000 0.457 60 V N 2.143 121.835 119.914 -0.370 0.000 2.255 60 V HA -0.298 3.823 4.120 0.002 0.000 0.247 60 V C 2.122 178.173 176.094 -0.072 0.000 1.051 60 V CA 1.818 64.052 62.300 -0.110 0.000 1.018 60 V CB -0.356 31.451 31.823 -0.026 0.000 0.641 60 V HN 0.289 nan 8.190 nan 0.000 0.445 61 K N -0.138 120.211 120.400 -0.085 0.000 2.063 61 K HA -0.160 4.161 4.320 0.002 0.000 0.208 61 K C 2.240 178.814 176.600 -0.044 0.000 1.048 61 K CA 1.549 57.800 56.287 -0.059 0.000 0.928 61 K CB -0.405 32.060 32.500 -0.059 0.000 0.713 61 K HN 0.496 nan 8.250 nan 0.000 0.442 62 A N 0.482 123.267 122.820 -0.059 0.000 1.929 62 A HA -0.182 4.139 4.320 0.002 0.000 0.216 62 A C 1.890 179.509 177.584 0.058 0.000 1.176 62 A CA 1.538 53.564 52.037 -0.018 0.000 0.628 62 A CB -0.574 18.398 19.000 -0.046 0.000 0.816 62 A HN 0.317 nan 8.150 nan 0.000 0.444 63 H N -0.198 118.843 119.070 -0.048 0.000 2.395 63 H HA 0.056 4.613 4.556 0.002 0.000 0.299 63 H C 2.156 177.537 175.328 0.089 0.000 1.070 63 H CA 1.318 57.410 56.048 0.073 0.000 1.356 63 H CB -0.598 29.297 29.762 0.222 0.000 1.401 63 H HN 0.319 nan 8.280 nan 0.000 0.524 64 G N 0.541 109.318 108.800 -0.039 0.000 2.440 64 G HA2 -0.348 3.613 3.960 0.002 0.000 0.218 64 G HA3 -0.348 3.613 3.960 0.002 0.000 0.218 64 G C 1.764 176.634 174.900 -0.051 0.000 1.154 64 G CA 0.940 45.994 45.100 -0.077 0.000 0.767 64 G HN 0.460 nan 8.290 nan 0.000 0.552 65 K N 0.336 120.725 120.400 -0.018 0.000 2.026 65 K HA -0.077 4.244 4.320 0.002 0.000 0.208 65 K C 2.471 179.096 176.600 0.041 0.000 1.048 65 K CA 1.520 57.813 56.287 0.010 0.000 0.929 65 K CB -0.181 32.325 32.500 0.011 0.000 0.713 65 K HN 0.219 nan 8.250 nan 0.000 0.439 66 K N 0.051 120.475 120.400 0.041 0.000 2.057 66 K HA -0.109 4.212 4.320 0.002 0.000 0.207 66 K C 1.895 178.531 176.600 0.061 0.000 1.049 66 K CA 1.408 57.740 56.287 0.074 0.000 0.931 66 K CB -0.005 32.581 32.500 0.144 0.000 0.714 66 K HN -0.016 nan 8.250 nan 0.000 0.440 67 V N 0.966 120.861 119.914 -0.032 0.000 2.332 67 V HA -0.251 3.870 4.120 0.002 0.000 0.248 67 V C 2.073 178.251 176.094 0.141 0.000 1.055 67 V CA 1.479 63.792 62.300 0.022 0.000 1.038 67 V CB -0.360 31.426 31.823 -0.061 0.000 0.651 67 V HN 0.246 nan 8.190 nan 0.000 0.450 68 L N 0.904 122.210 121.223 0.138 0.000 2.141 68 L HA -0.028 4.313 4.340 0.002 0.000 0.209 68 L C 2.480 179.566 176.870 0.359 0.000 1.094 68 L CA 2.126 57.129 54.840 0.271 0.000 0.763 68 L CB -1.352 40.827 42.059 0.200 0.000 0.908 68 L HN 0.352 nan 8.230 nan 0.000 0.437 69 G N -1.408 107.534 108.800 0.238 0.000 2.422 69 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 69 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 69 G C 1.668 176.692 174.900 0.206 0.000 1.146 69 G CA 0.742 45.973 45.100 0.217 0.000 0.769 69 G HN 0.496 nan 8.290 nan 0.000 0.547 70 A N 0.192 123.136 122.820 0.208 0.000 1.929 70 A HA 0.163 4.484 4.320 0.002 0.000 0.216 70 A C 2.124 179.882 177.584 0.289 0.000 1.176 70 A CA 1.225 53.378 52.037 0.194 0.000 0.628 70 A CB -0.495 18.662 19.000 0.261 0.000 0.816 70 A HN 0.352 nan 8.150 nan 0.000 0.444 71 F N 1.105 121.169 119.950 0.190 0.000 2.126 71 F HA -0.195 4.333 4.527 0.002 0.000 0.299 71 F C 2.633 178.438 175.800 0.007 0.000 1.096 71 F CA 1.892 59.965 58.000 0.122 0.000 1.255 71 F CB -0.145 38.895 39.000 0.067 0.000 0.997 71 F HN 0.208 nan 8.300 nan 0.000 0.479 72 S N 0.102 115.940 115.700 0.230 0.000 2.370 72 S HA -0.234 4.238 4.470 0.002 0.000 0.226 72 S C 1.590 176.197 174.600 0.012 0.000 1.033 72 S CA 1.589 59.867 58.200 0.130 0.000 1.011 72 S CB -0.477 62.942 63.200 0.364 0.000 0.852 72 S HN 0.451 nan 8.310 nan 0.000 0.457 73 D N 0.829 121.247 120.400 0.030 0.000 2.178 73 D HA -0.048 4.593 4.640 0.002 0.000 0.201 73 D C 2.075 178.389 176.300 0.024 0.000 0.980 73 D CA 1.164 55.180 54.000 0.027 0.000 0.842 73 D CB -0.747 39.951 40.800 -0.170 0.000 0.948 73 D HN 0.479 nan 8.370 nan 0.000 0.472 74 G N 0.747 109.468 108.800 -0.131 0.000 2.402 74 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 74 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 74 G C 1.778 176.573 174.900 -0.176 0.000 1.162 74 G CA 0.143 45.179 45.100 -0.107 0.000 0.777 74 G HN 0.255 nan 8.290 nan 0.000 0.539 75 L N 0.635 121.647 121.223 -0.352 0.000 2.131 75 L HA -0.051 4.290 4.340 0.002 0.000 0.210 75 L C 3.219 179.979 176.870 -0.183 0.000 1.092 75 L CA 0.943 55.573 54.840 -0.350 0.000 0.759 75 L CB -0.284 41.462 42.059 -0.521 0.000 0.903 75 L HN 0.329 nan 8.230 nan 0.000 0.435 76 A N -1.126 121.630 122.820 -0.106 0.000 2.123 76 A HA -0.084 4.237 4.320 0.002 0.000 0.214 76 A C 0.702 178.118 177.584 -0.281 0.000 1.152 76 A CA 0.632 52.566 52.037 -0.170 0.000 0.728 76 A CB -0.507 18.372 19.000 -0.203 0.000 0.814 76 A HN 0.516 nan 8.150 nan 0.000 0.464 77 H N -0.928 118.060 119.070 -0.136 0.000 2.528 77 H HA 0.413 4.971 4.556 0.002 0.000 0.256 77 H C 0.853 176.112 175.328 -0.114 0.000 1.204 77 H CA -0.575 55.402 56.048 -0.117 0.000 0.955 77 H CB -0.330 29.355 29.762 -0.128 0.000 1.817 77 H HN 0.230 nan 8.280 nan 0.000 0.579 78 L N -0.072 121.131 121.223 -0.034 0.000 2.189 78 L HA -0.179 4.162 4.340 0.002 0.000 0.214 78 L C 0.975 177.817 176.870 -0.048 0.000 1.097 78 L CA 1.290 56.090 54.840 -0.068 0.000 0.764 78 L CB 0.096 42.089 42.059 -0.110 0.000 0.900 78 L HN 0.371 nan 8.230 nan 0.000 0.436 79 D N -0.917 119.462 120.400 -0.034 0.000 2.340 79 D HA -0.029 4.612 4.640 0.002 0.000 0.220 79 D C 0.536 176.823 176.300 -0.021 0.000 1.039 79 D CA 0.557 54.538 54.000 -0.031 0.000 0.866 79 D CB 0.014 40.794 40.800 -0.033 0.000 0.913 79 D HN 0.121 nan 8.370 nan 0.000 0.523 80 N N 0.332 119.028 118.700 -0.008 0.000 2.664 80 N HA 0.125 4.867 4.740 0.002 0.000 0.287 80 N C 0.899 176.395 175.510 -0.025 0.000 1.869 80 N CA -0.056 52.984 53.050 -0.016 0.000 0.832 80 N CB 0.100 38.585 38.487 -0.003 0.000 1.293 80 N HN -0.057 nan 8.380 nan 0.000 0.498 81 L N 0.046 121.262 121.223 -0.011 0.000 2.046 81 L HA -0.087 4.254 4.340 0.002 0.000 0.208 81 L C 2.032 178.949 176.870 0.078 0.000 1.077 81 L CA 0.992 55.869 54.840 0.062 0.000 0.747 81 L CB -0.109 41.979 42.059 0.049 0.000 0.896 81 L HN 0.164 nan 8.230 nan 0.000 0.432 82 K N 0.349 120.731 120.400 -0.029 0.000 2.074 82 K HA -0.160 4.161 4.320 0.002 0.000 0.209 82 K C 1.979 178.567 176.600 -0.019 0.000 1.048 82 K CA 1.612 57.845 56.287 -0.089 0.000 0.926 82 K CB -0.568 31.776 32.500 -0.260 0.000 0.713 82 K HN 0.376 nan 8.250 nan 0.000 0.444 83 G N -1.496 107.279 108.800 -0.042 0.000 2.494 83 G HA2 -0.123 3.838 3.960 0.002 0.000 0.216 83 G HA3 -0.123 3.838 3.960 0.002 0.000 0.216 83 G C 1.377 176.207 174.900 -0.116 0.000 1.140 83 G CA 0.824 45.896 45.100 -0.047 0.000 0.801 83 G HN 0.246 nan 8.290 nan 0.000 0.536 84 T N 0.813 115.242 114.554 -0.208 0.000 2.857 84 T HA -0.002 4.349 4.350 0.002 0.000 0.266 84 T C 1.541 175.920 174.700 -0.535 0.000 1.048 84 T CA 0.658 62.470 62.100 -0.480 0.000 1.139 84 T CB -0.232 68.189 68.868 -0.745 0.000 0.874 84 T HN 0.232 nan 8.240 nan 0.000 0.455 85 F N 0.786 120.659 119.950 -0.128 0.000 2.727 85 F HA 0.500 5.028 4.527 0.002 0.000 0.302 85 F C 2.063 177.842 175.800 -0.035 0.000 1.097 85 F CA -0.633 57.311 58.000 -0.094 0.000 1.330 85 F CB -0.481 38.446 39.000 -0.123 0.000 1.084 85 F HN 0.078 nan 8.300 nan 0.000 0.578 86 A N 0.184 123.063 122.820 0.098 0.000 1.873 86 A HA -0.229 4.092 4.320 0.002 0.000 0.218 86 A C 2.325 179.960 177.584 0.085 0.000 1.193 86 A CA 2.664 54.767 52.037 0.110 0.000 0.629 86 A CB -1.223 17.826 19.000 0.081 0.000 0.826 86 A HN 0.318 nan 8.150 nan 0.000 0.447 87 T N 0.055 114.637 114.554 0.046 0.000 2.746 87 T HA -0.115 4.236 4.350 0.002 0.000 0.267 87 T C 1.728 176.475 174.700 0.078 0.000 1.039 87 T CA 1.470 63.595 62.100 0.042 0.000 1.142 87 T CB -0.306 68.571 68.868 0.014 0.000 0.866 87 T HN 0.175 nan 8.240 nan 0.000 0.444 88 L N 1.194 122.490 121.223 0.121 0.000 2.141 88 L HA 0.028 4.369 4.340 0.002 0.000 0.209 88 L C 2.725 179.739 176.870 0.241 0.000 1.094 88 L CA 1.219 56.188 54.840 0.215 0.000 0.763 88 L CB -1.430 40.789 42.059 0.266 0.000 0.908 88 L HN 0.250 nan 8.230 nan 0.000 0.437 89 S N -0.439 115.362 115.700 0.169 0.000 2.351 89 S HA -0.233 4.238 4.470 0.002 0.000 0.220 89 S C 1.876 176.506 174.600 0.049 0.000 1.035 89 S CA 1.686 59.983 58.200 0.162 0.000 1.031 89 S CB -0.104 63.205 63.200 0.181 0.000 0.928 89 S HN 0.554 nan 8.310 nan 0.000 0.433 90 E N 0.394 120.597 120.200 0.005 0.000 2.085 90 E HA -0.182 4.169 4.350 0.002 0.000 0.194 90 E C 2.123 178.665 176.600 -0.096 0.000 0.994 90 E CA 1.382 57.730 56.400 -0.088 0.000 0.801 90 E CB -0.345 29.338 29.700 -0.028 0.000 0.743 90 E HN 0.467 nan 8.360 nan 0.000 0.453 91 L N 0.523 121.742 121.223 -0.007 0.000 2.017 91 L HA -0.187 4.154 4.340 0.002 0.000 0.208 91 L C 1.977 178.790 176.870 -0.096 0.000 1.073 91 L CA 2.013 56.827 54.840 -0.044 0.000 0.745 91 L CB -0.349 41.707 42.059 -0.005 0.000 0.894 91 L HN 0.064 nan 8.230 nan 0.000 0.432 92 H N -2.150 116.901 119.070 -0.033 0.000 2.457 92 H HA -0.120 4.437 4.556 0.002 0.000 0.294 92 H C 2.268 177.549 175.328 -0.077 0.000 1.064 92 H CA 1.494 57.560 56.048 0.031 0.000 1.330 92 H CB -0.340 29.585 29.762 0.272 0.000 1.395 92 H HN 0.561 nan 8.280 nan 0.000 0.541 93 C N 0.126 119.259 119.300 -0.278 0.000 2.631 93 C HA -0.073 4.389 4.460 0.002 0.000 0.283 93 C C 2.309 177.124 174.990 -0.292 0.000 1.295 93 C CA 0.810 59.440 59.018 -0.646 0.000 1.697 93 C CB -0.413 26.546 27.740 -1.301 0.000 2.128 93 C HN 0.519 nan 8.230 nan 0.000 0.503 94 D N 0.689 120.926 120.400 -0.272 0.000 2.084 94 D HA -0.077 4.564 4.640 0.002 0.000 0.196 94 D C 2.155 178.339 176.300 -0.194 0.000 0.985 94 D CA 1.426 55.336 54.000 -0.151 0.000 0.826 94 D CB -0.336 40.399 40.800 -0.108 0.000 0.978 94 D HN 0.380 nan 8.370 nan 0.000 0.456 95 K N -0.132 120.110 120.400 -0.264 0.000 2.166 95 K HA 0.204 4.525 4.320 0.002 0.000 0.201 95 K C 2.075 178.322 176.600 -0.588 0.000 1.052 95 K CA 0.306 56.392 56.287 -0.334 0.000 0.969 95 K CB -0.145 32.236 32.500 -0.198 0.000 0.761 95 K HN 0.130 nan 8.250 nan 0.000 0.459 96 L N -0.280 120.649 121.223 -0.490 0.000 2.513 96 L HA 0.144 4.485 4.340 0.002 0.000 0.222 96 L C -0.367 176.368 176.870 -0.225 0.000 1.096 96 L CA -0.066 54.556 54.840 -0.362 0.000 0.857 96 L CB -0.351 41.540 42.059 -0.279 0.000 1.026 96 L HN 0.319 nan 8.230 nan 0.000 0.469 97 H N -1.044 118.060 119.070 0.057 0.000 2.791 97 H HA -0.106 4.452 4.556 0.002 0.000 0.302 97 H C -0.214 175.228 175.328 0.191 0.000 1.198 97 H CA 0.170 56.290 56.048 0.120 0.000 1.145 97 H CB -2.287 27.548 29.762 0.121 0.000 1.385 97 H HN 0.069 nan 8.280 nan 0.000 0.409 98 V N 1.358 121.350 119.914 0.130 0.000 2.432 98 V HA 0.039 4.160 4.120 0.002 0.000 0.271 98 V C 1.119 177.158 176.094 -0.092 0.000 1.046 98 V CA -0.525 61.684 62.300 -0.153 0.000 0.945 98 V CB 1.680 33.301 31.823 -0.336 0.000 0.992 98 V HN 0.270 nan 8.190 nan 0.000 0.471 99 D N 7.460 127.786 120.400 -0.124 0.000 2.434 99 D HA 0.084 4.725 4.640 0.002 0.000 0.252 99 D C -1.525 174.417 176.300 -0.596 0.000 1.185 99 D CA -1.700 52.156 54.000 -0.239 0.000 0.886 99 D CB 1.768 42.503 40.800 -0.108 0.000 1.148 99 D HN 0.242 nan 8.370 nan 0.000 0.483 100 P HA -0.128 nan 4.420 nan 0.000 0.223 100 P C 0.928 177.801 177.300 -0.712 0.000 1.144 100 P CA 0.719 63.128 63.100 -1.151 0.000 0.783 100 P CB 0.315 31.552 31.700 -0.772 0.000 0.771 101 E N 0.198 120.137 120.200 -0.434 0.000 2.209 101 E HA -0.190 4.161 4.350 0.002 0.000 0.196 101 E C 1.427 177.874 176.600 -0.255 0.000 0.993 101 E CA 1.388 57.631 56.400 -0.262 0.000 0.819 101 E CB -0.965 28.626 29.700 -0.182 0.000 0.745 101 E HN 0.294 nan 8.360 nan 0.000 0.477 102 N N -0.940 117.555 118.700 -0.342 0.000 2.309 102 N HA -0.107 4.634 4.740 0.002 0.000 0.182 102 N C 0.988 176.440 175.510 -0.096 0.000 1.018 102 N CA 0.849 53.763 53.050 -0.227 0.000 0.876 102 N CB -0.143 38.218 38.487 -0.211 0.000 0.972 102 N HN 0.132 nan 8.380 nan 0.000 0.434 103 F N 1.295 121.167 119.950 -0.130 0.000 2.161 103 F HA -0.060 4.469 4.527 0.002 0.000 0.300 103 F C 2.106 177.849 175.800 -0.095 0.000 1.089 103 F CA 0.831 58.757 58.000 -0.123 0.000 1.282 103 F CB -0.616 38.289 39.000 -0.157 0.000 1.010 103 F HN 0.010 nan 8.300 nan 0.000 0.485 104 R N 0.055 120.593 120.500 0.063 0.000 2.092 104 R HA -0.098 4.243 4.340 0.002 0.000 0.231 104 R C 2.260 178.551 176.300 -0.015 0.000 1.119 104 R CA 1.054 57.164 56.100 0.016 0.000 0.970 104 R CB -0.625 29.663 30.300 -0.021 0.000 0.864 104 R HN 0.305 nan 8.270 nan 0.000 0.440 105 L N 0.438 121.610 121.223 -0.086 0.000 2.046 105 L HA -0.196 4.145 4.340 0.002 0.000 0.208 105 L C 2.384 179.251 176.870 -0.005 0.000 1.077 105 L CA 0.784 55.522 54.840 -0.171 0.000 0.747 105 L CB -0.480 41.326 42.059 -0.422 0.000 0.896 105 L HN 0.207 nan 8.230 nan 0.000 0.432 106 L N 0.433 121.682 121.223 0.044 0.000 2.093 106 L HA -0.031 4.310 4.340 0.002 0.000 0.208 106 L C 2.330 179.232 176.870 0.052 0.000 1.085 106 L CA 2.010 56.896 54.840 0.077 0.000 0.755 106 L CB -1.192 40.924 42.059 0.095 0.000 0.904 106 L HN 0.110 nan 8.230 nan 0.000 0.435 107 G N -0.613 108.218 108.800 0.053 0.000 2.418 107 G HA2 -0.304 3.657 3.960 0.002 0.000 0.217 107 G HA3 -0.304 3.657 3.960 0.002 0.000 0.217 107 G C 1.454 176.396 174.900 0.070 0.000 1.158 107 G CA 0.781 45.915 45.100 0.058 0.000 0.771 107 G HN 0.443 nan 8.290 nan 0.000 0.545 108 N N 0.272 119.019 118.700 0.078 0.000 2.188 108 N HA -0.075 4.666 4.740 0.002 0.000 0.184 108 N C 2.361 177.931 175.510 0.100 0.000 1.018 108 N CA 0.967 54.076 53.050 0.098 0.000 0.858 108 N CB -0.443 38.106 38.487 0.103 0.000 0.989 108 N HN 0.189 nan 8.380 nan 0.000 0.426 109 V N 1.612 121.594 119.914 0.114 0.000 2.343 109 V HA -0.182 3.939 4.120 0.002 0.000 0.247 109 V C 2.401 178.508 176.094 0.022 0.000 1.051 109 V CA 1.030 63.387 62.300 0.096 0.000 1.036 109 V CB -0.630 31.273 31.823 0.133 0.000 0.654 109 V HN 0.212 nan 8.190 nan 0.000 0.451 110 L N 0.312 121.534 121.223 -0.001 0.000 2.013 110 L HA -0.170 4.171 4.340 0.002 0.000 0.212 110 L C 2.351 179.174 176.870 -0.078 0.000 1.073 110 L CA 2.079 56.879 54.840 -0.067 0.000 0.753 110 L CB -0.687 41.303 42.059 -0.114 0.000 0.890 110 L HN 0.125 nan 8.230 nan 0.000 0.432 111 V N -1.029 118.881 119.914 -0.007 0.000 2.343 111 V HA -0.345 3.776 4.120 0.002 0.000 0.247 111 V C 2.667 178.697 176.094 -0.107 0.000 1.051 111 V CA 1.886 64.192 62.300 0.011 0.000 1.036 111 V CB -0.828 31.108 31.823 0.187 0.000 0.654 111 V HN 0.691 nan 8.190 nan 0.000 0.451 112 C N -0.672 118.613 119.300 -0.026 0.000 2.413 112 C HA -0.116 4.345 4.460 0.002 0.000 0.277 112 C C 2.754 177.701 174.990 -0.071 0.000 1.265 112 C CA 0.918 59.920 59.018 -0.027 0.000 1.752 112 C CB -0.850 26.907 27.740 0.028 0.000 1.998 112 C HN 0.448 nan 8.230 nan 0.000 0.489 113 V N 0.708 120.569 119.914 -0.089 0.000 2.427 113 V HA -0.181 3.940 4.120 0.002 0.000 0.248 113 V C 2.285 178.288 176.094 -0.152 0.000 1.051 113 V CA 1.637 63.882 62.300 -0.091 0.000 1.048 113 V CB -0.524 31.223 31.823 -0.127 0.000 0.666 113 V HN 0.560 nan 8.190 nan 0.000 0.456 114 L N 0.010 121.050 121.223 -0.305 0.000 2.083 114 L HA -0.138 4.203 4.340 0.002 0.000 0.209 114 L C 2.699 179.264 176.870 -0.509 0.000 1.083 114 L CA 1.524 56.128 54.840 -0.393 0.000 0.752 114 L CB -0.725 40.995 42.059 -0.564 0.000 0.899 114 L HN 0.358 nan 8.230 nan 0.000 0.433 115 A N -0.754 121.614 122.820 -0.755 0.000 1.930 115 A HA -0.285 4.037 4.320 0.002 0.000 0.217 115 A C 2.094 179.627 177.584 -0.084 0.000 1.175 115 A CA 1.764 53.526 52.037 -0.459 0.000 0.627 115 A CB -0.878 17.983 19.000 -0.232 0.000 0.815 115 A HN 0.536 nan 8.150 nan 0.000 0.443 116 H N -1.693 117.293 119.070 -0.141 0.000 2.352 116 H HA -0.167 4.390 4.556 0.002 0.000 0.299 116 H C 2.093 177.334 175.328 -0.144 0.000 1.097 116 H CA 2.057 58.045 56.048 -0.100 0.000 1.311 116 H CB -0.106 29.611 29.762 -0.075 0.000 1.377 116 H HN 0.652 nan 8.280 nan 0.000 0.504 117 H N -1.553 117.473 119.070 -0.074 0.000 2.403 117 H HA -0.065 4.492 4.556 0.002 0.000 0.298 117 H C 1.177 176.259 175.328 -0.410 0.000 1.059 117 H CA 1.227 57.090 56.048 -0.308 0.000 1.363 117 H CB 0.237 29.616 29.762 -0.640 0.000 1.410 117 H HN 0.397 nan 8.280 nan 0.000 0.528 118 F N 0.167 120.159 119.950 0.070 0.000 2.746 118 F HA 0.168 4.696 4.527 0.002 0.000 0.297 118 F C 1.948 177.791 175.800 0.071 0.000 1.113 118 F CA 0.569 58.610 58.000 0.069 0.000 1.367 118 F CB -0.030 39.028 39.000 0.096 0.000 1.111 118 F HN 0.222 nan 8.300 nan 0.000 0.590 119 G N 1.233 110.136 108.800 0.173 0.000 2.651 119 G HA2 -0.434 3.527 3.960 0.002 0.000 0.315 119 G HA3 -0.434 3.527 3.960 0.002 0.000 0.315 119 G C 1.461 176.464 174.900 0.171 0.000 1.258 119 G CA 0.736 45.906 45.100 0.117 0.000 1.002 119 G HN 0.285 nan 8.290 nan 0.000 0.551 120 K N 0.828 121.302 120.400 0.124 0.000 2.160 120 K HA -0.139 4.182 4.320 0.002 0.000 0.206 120 K C 2.355 179.033 176.600 0.130 0.000 1.047 120 K CA 1.811 58.164 56.287 0.109 0.000 0.930 120 K CB -0.205 32.341 32.500 0.077 0.000 0.720 120 K HN 0.661 nan 8.250 nan 0.000 0.450 121 E N -0.113 120.189 120.200 0.170 0.000 2.268 121 E HA -0.117 4.235 4.350 0.002 0.000 0.195 121 E C 0.099 176.799 176.600 0.166 0.000 0.995 121 E CA 0.284 56.770 56.400 0.143 0.000 0.836 121 E CB 0.022 29.808 29.700 0.143 0.000 0.763 121 E HN 0.124 nan 8.360 nan 0.000 0.491 122 F N 2.627 122.625 119.950 0.080 0.000 2.541 122 F HA 0.058 4.585 4.527 0.001 0.000 0.351 122 F C 0.477 176.314 175.800 0.061 0.000 1.209 122 F CA -0.450 57.591 58.000 0.067 0.000 1.277 122 F CB -0.187 38.878 39.000 0.108 0.000 1.632 122 F HN -0.234 nan 8.300 nan 0.000 0.619 123 T N 1.767 116.272 114.554 -0.082 0.000 2.849 123 T HA 0.297 4.648 4.350 0.002 0.000 0.284 123 T C -1.670 172.940 174.700 -0.148 0.000 1.004 123 T CA -1.671 60.391 62.100 -0.064 0.000 1.021 123 T CB 1.359 70.205 68.868 -0.037 0.000 1.013 123 T HN 0.148 nan 8.240 nan 0.000 0.527 124 P HA -0.037 nan 4.420 nan 0.000 0.215 124 P C -1.444 175.799 177.300 -0.095 0.000 1.157 124 P CA 1.373 64.432 63.100 -0.069 0.000 0.874 124 P CB -1.210 30.477 31.700 -0.022 0.000 0.790 125 P HA -0.099 nan 4.420 nan 0.000 0.217 125 P C 1.590 178.831 177.300 -0.099 0.000 1.150 125 P CA 1.033 64.092 63.100 -0.069 0.000 0.832 125 P CB -0.469 31.203 31.700 -0.048 0.000 0.787 126 V N 0.024 119.842 119.914 -0.160 0.000 2.358 126 V HA -0.249 3.872 4.120 0.002 0.000 0.246 126 V C 2.760 178.710 176.094 -0.240 0.000 1.047 126 V CA 1.830 64.026 62.300 -0.173 0.000 1.035 126 V CB -1.218 30.471 31.823 -0.223 0.000 0.658 126 V HN 0.187 nan 8.190 nan 0.000 0.452 127 Q N 0.125 119.607 119.800 -0.532 0.000 2.084 127 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 127 Q C 2.275 178.259 176.000 -0.026 0.000 0.978 127 Q CA 2.095 57.664 55.803 -0.389 0.000 0.844 127 Q CB -0.290 28.276 28.738 -0.288 0.000 0.898 127 Q HN 0.614 nan 8.270 nan 0.000 0.426 128 A N 0.813 123.608 122.820 -0.042 0.000 1.908 128 A HA -0.174 4.147 4.320 0.002 0.000 0.218 128 A C 2.266 179.861 177.584 0.018 0.000 1.181 128 A CA 1.912 53.953 52.037 0.007 0.000 0.627 128 A CB -0.949 18.047 19.000 -0.006 0.000 0.818 128 A HN 0.582 nan 8.150 nan 0.000 0.445 129 A N -1.937 120.878 122.820 -0.009 0.000 1.930 129 A HA -0.010 4.311 4.320 0.002 0.000 0.217 129 A C 2.070 179.613 177.584 -0.070 0.000 1.175 129 A CA 1.384 53.386 52.037 -0.058 0.000 0.627 129 A CB -0.702 18.232 19.000 -0.109 0.000 0.815 129 A HN 0.568 nan 8.150 nan 0.000 0.443 130 Y N 0.243 120.567 120.300 0.040 0.000 2.242 130 Y HA -0.199 4.352 4.550 0.002 0.000 0.291 130 Y C 2.824 178.802 175.900 0.131 0.000 1.137 130 Y CA 1.699 59.880 58.100 0.135 0.000 1.181 130 Y CB -0.030 38.586 38.460 0.260 0.000 0.989 130 Y HN 0.301 nan 8.280 nan 0.000 0.527 131 Q N 0.591 120.528 119.800 0.229 0.000 2.096 131 Q HA -0.213 4.128 4.340 0.002 0.000 0.204 131 Q C 2.047 178.105 176.000 0.097 0.000 0.982 131 Q CA 1.536 57.434 55.803 0.158 0.000 0.850 131 Q CB -0.366 28.442 28.738 0.118 0.000 0.901 131 Q HN 0.508 nan 8.270 nan 0.000 0.422 132 K N -0.022 120.411 120.400 0.054 0.000 2.057 132 K HA -0.095 4.226 4.320 0.002 0.000 0.207 132 K C 2.240 178.840 176.600 0.000 0.000 1.049 132 K CA 1.261 57.560 56.287 0.021 0.000 0.931 132 K CB -0.117 32.384 32.500 0.001 0.000 0.714 132 K HN -0.001 nan 8.250 nan 0.000 0.440 133 V N 1.004 120.908 119.914 -0.016 0.000 2.261 133 V HA -0.222 3.899 4.120 0.002 0.000 0.246 133 V C 2.290 178.398 176.094 0.023 0.000 1.047 133 V CA 1.509 63.777 62.300 -0.053 0.000 1.015 133 V CB -0.334 31.424 31.823 -0.108 0.000 0.642 133 V HN 0.083 nan 8.190 nan 0.000 0.446 134 V N 0.276 120.284 119.914 0.156 0.000 2.392 134 V HA -0.287 3.834 4.120 0.002 0.000 0.249 134 V C 2.664 178.797 176.094 0.064 0.000 1.059 134 V CA 2.083 64.492 62.300 0.182 0.000 1.051 134 V CB -1.037 30.912 31.823 0.209 0.000 0.658 134 V HN 0.574 nan 8.190 nan 0.000 0.455 135 A N 0.248 123.094 122.820 0.044 0.000 1.898 135 A HA -0.052 4.269 4.320 0.002 0.000 0.216 135 A C 2.433 180.001 177.584 -0.028 0.000 1.181 135 A CA 1.761 53.805 52.037 0.012 0.000 0.620 135 A CB -1.158 17.853 19.000 0.018 0.000 0.819 135 A HN 0.522 nan 8.150 nan 0.000 0.442 136 G N -0.436 108.339 108.800 -0.043 0.000 2.440 136 G HA2 -0.152 3.810 3.960 0.002 0.000 0.218 136 G HA3 -0.152 3.810 3.960 0.002 0.000 0.218 136 G C 1.513 176.331 174.900 -0.137 0.000 1.154 136 G CA 1.369 46.423 45.100 -0.076 0.000 0.767 136 G HN 0.320 nan 8.290 nan 0.000 0.552 137 V N 1.463 121.265 119.914 -0.187 0.000 2.307 137 V HA -0.079 4.043 4.120 0.002 0.000 0.245 137 V C 3.335 179.200 176.094 -0.382 0.000 1.045 137 V CA 1.952 64.019 62.300 -0.387 0.000 1.024 137 V CB -0.921 30.683 31.823 -0.365 0.000 0.651 137 V HN 0.479 nan 8.190 nan 0.000 0.449 138 A N 0.525 123.225 122.820 -0.200 0.000 1.892 138 A HA -0.320 4.001 4.320 0.002 0.000 0.218 138 A C 2.026 179.576 177.584 -0.057 0.000 1.188 138 A CA 2.570 54.543 52.037 -0.106 0.000 0.631 138 A CB -0.980 18.035 19.000 0.024 0.000 0.822 138 A HN 0.721 nan 8.150 nan 0.000 0.447 139 N N -0.088 118.580 118.700 -0.053 0.000 2.166 139 N HA -0.044 4.697 4.740 0.002 0.000 0.186 139 N C 1.942 177.444 175.510 -0.013 0.000 1.019 139 N CA 0.939 53.982 53.050 -0.012 0.000 0.856 139 N CB -0.249 38.230 38.487 -0.014 0.000 0.993 139 N HN 0.517 nan 8.380 nan 0.000 0.426 140 A N 1.156 123.917 122.820 -0.100 0.000 1.930 140 A HA -0.050 4.271 4.320 0.002 0.000 0.217 140 A C 2.110 179.678 177.584 -0.027 0.000 1.175 140 A CA 0.941 52.939 52.037 -0.066 0.000 0.627 140 A CB -0.584 18.374 19.000 -0.069 0.000 0.815 140 A HN 0.174 nan 8.150 nan 0.000 0.443 141 L N -0.968 120.126 121.223 -0.214 0.000 2.201 141 L HA -0.111 4.230 4.340 0.002 0.000 0.212 141 L C 2.768 179.747 176.870 0.182 0.000 1.105 141 L CA 0.876 55.578 54.840 -0.231 0.000 0.775 141 L CB -0.201 41.294 42.059 -0.941 0.000 0.913 141 L HN 0.423 nan 8.230 nan 0.000 0.440 142 A N -1.974 120.982 122.820 0.225 0.000 2.169 142 A HA -0.155 4.166 4.320 0.002 0.000 0.212 142 A C 2.108 179.881 177.584 0.315 0.000 1.153 142 A CA 0.372 52.551 52.037 0.236 0.000 0.756 142 A CB -0.751 18.274 19.000 0.041 0.000 0.813 142 A HN 0.459 nan 8.150 nan 0.000 0.471 143 H N 0.309 119.480 119.070 0.169 0.000 2.421 143 H HA -0.037 4.520 4.556 0.002 0.000 0.298 143 H C 0.521 175.944 175.328 0.159 0.000 1.087 143 H CA 1.343 57.470 56.048 0.131 0.000 1.330 143 H CB 0.262 30.076 29.762 0.087 0.000 1.388 143 H HN 0.188 nan 8.280 nan 0.000 0.526 144 K N 0.701 121.181 120.400 0.135 0.000 2.446 144 K HA 0.023 4.344 4.320 0.002 0.000 0.203 144 K C -0.675 175.929 176.600 0.006 0.000 1.027 144 K CA -0.239 56.060 56.287 0.021 0.000 1.166 144 K CB -0.408 32.114 32.500 0.036 0.000 0.869 144 K HN 0.223 nan 8.250 nan 0.000 0.504 145 Y N 1.986 122.262 120.300 -0.040 0.000 2.442 145 Y HA 0.017 4.569 4.550 0.002 0.000 0.330 145 Y C 1.136 177.011 175.900 -0.041 0.000 1.129 145 Y CA -0.004 58.049 58.100 -0.079 0.000 1.365 145 Y CB 0.317 38.763 38.460 -0.024 0.000 1.233 145 Y HN 0.278 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.116 119.070 0.077 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.074 56.048 0.043 0.000 1.023 146 H CB 0.000 29.762 29.762 0.001 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496