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 3pia_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 0.000 176.277 176.300 -0.039 0.000 1.140 2 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 2 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 3 L N 1.087 122.282 121.223 -0.047 0.000 2.319 3 L HA 0.657 4.994 4.340 -0.004 0.000 0.267 3 L C 0.036 176.880 176.870 -0.042 0.000 1.011 3 L CA -0.870 53.938 54.840 -0.054 0.000 0.818 3 L CB 1.735 43.747 42.059 -0.079 0.000 1.316 3 L HN 0.799 nan 8.230 nan 0.000 0.432 4 T N -1.345 113.186 114.554 -0.039 0.000 2.795 4 T HA 0.159 4.506 4.350 -0.004 0.000 0.314 4 T C 1.215 175.896 174.700 -0.032 0.000 1.069 4 T CA 0.157 62.239 62.100 -0.031 0.000 1.071 4 T CB 1.141 69.993 68.868 -0.027 0.000 0.988 4 T HN 0.697 nan 8.240 nan 0.000 0.543 5 A N 1.053 123.859 122.820 -0.024 0.000 2.019 5 A HA -0.043 4.274 4.320 -0.004 0.000 0.219 5 A C 2.252 179.824 177.584 -0.020 0.000 1.164 5 A CA 1.484 53.508 52.037 -0.022 0.000 0.644 5 A CB -0.876 18.114 19.000 -0.016 0.000 0.805 5 A HN 0.881 nan 8.150 nan 0.000 0.449 6 E N 0.752 120.941 120.200 -0.019 0.000 2.023 6 E HA -0.191 4.157 4.350 -0.004 0.000 0.196 6 E C 1.963 178.550 176.600 -0.022 0.000 1.003 6 E CA 1.684 58.074 56.400 -0.016 0.000 0.809 6 E CB -0.614 29.076 29.700 -0.016 0.000 0.755 6 E HN 0.815 nan 8.360 nan 0.000 0.449 7 E N 0.940 121.118 120.200 -0.037 0.000 2.153 7 E HA -0.167 4.180 4.350 -0.004 0.000 0.194 7 E C 2.009 178.566 176.600 -0.071 0.000 0.988 7 E CA 0.877 57.243 56.400 -0.058 0.000 0.811 7 E CB -0.213 29.444 29.700 -0.072 0.000 0.746 7 E HN 0.216 nan 8.360 nan 0.000 0.466 8 K N 0.955 121.319 120.400 -0.060 0.000 2.026 8 K HA -0.082 4.235 4.320 -0.004 0.000 0.208 8 K C 2.375 178.959 176.600 -0.027 0.000 1.048 8 K CA 1.143 57.394 56.287 -0.060 0.000 0.929 8 K CB -0.225 32.245 32.500 -0.051 0.000 0.713 8 K HN 0.081 nan 8.250 nan 0.000 0.439 9 A N 1.639 124.455 122.820 -0.007 0.000 1.933 9 A HA -0.139 4.179 4.320 -0.004 0.000 0.218 9 A C 2.379 179.992 177.584 0.048 0.000 1.175 9 A CA 1.898 53.947 52.037 0.020 0.000 0.628 9 A CB -0.652 18.358 19.000 0.017 0.000 0.814 9 A HN 0.355 nan 8.150 nan 0.000 0.444 10 A N -0.749 122.093 122.820 0.037 0.000 1.877 10 A HA -0.038 4.280 4.320 -0.004 0.000 0.216 10 A C 2.274 179.943 177.584 0.141 0.000 1.186 10 A CA 1.821 53.902 52.037 0.073 0.000 0.620 10 A CB -1.049 17.970 19.000 0.031 0.000 0.822 10 A HN 0.409 nan 8.150 nan 0.000 0.443 11 V N -0.251 119.695 119.914 0.053 0.000 2.343 11 V HA -0.221 3.896 4.120 -0.004 0.000 0.247 11 V C 2.797 179.046 176.094 0.258 0.000 1.051 11 V CA 2.572 64.893 62.300 0.035 0.000 1.036 11 V CB -0.922 30.695 31.823 -0.343 0.000 0.654 11 V HN 0.661 nan 8.190 nan 0.000 0.451 12 T N 0.197 114.843 114.554 0.153 0.000 2.684 12 T HA -0.187 4.160 4.350 -0.004 0.000 0.267 12 T C 1.984 176.830 174.700 0.245 0.000 1.036 12 T CA 1.707 63.924 62.100 0.195 0.000 1.148 12 T CB -0.435 68.491 68.868 0.097 0.000 0.863 12 T HN 0.585 nan 8.240 nan 0.000 0.436 13 A N 0.908 123.846 122.820 0.195 0.000 1.873 13 A HA 0.023 4.340 4.320 -0.004 0.000 0.215 13 A C 2.024 179.720 177.584 0.186 0.000 1.186 13 A CA 1.244 53.376 52.037 0.159 0.000 0.616 13 A CB -1.019 18.056 19.000 0.125 0.000 0.823 13 A HN 0.462 nan 8.150 nan 0.000 0.442 14 F N -0.492 119.553 119.950 0.158 0.000 2.091 14 F HA -0.246 4.279 4.527 -0.004 0.000 0.299 14 F C 2.235 178.089 175.800 0.090 0.000 1.103 14 F CA 2.066 60.139 58.000 0.122 0.000 1.228 14 F CB -0.342 38.813 39.000 0.258 0.000 0.984 14 F HN 0.544 nan 8.300 nan 0.000 0.477 15 W N 1.496 122.897 121.300 0.169 0.000 2.342 15 W HA -0.168 4.490 4.660 -0.004 0.000 0.297 15 W C 2.221 178.682 176.519 -0.097 0.000 1.213 15 W CA 1.468 58.856 57.345 0.071 0.000 1.251 15 W CB -0.949 28.664 29.460 0.254 0.000 1.136 15 W HN 0.200 nan 8.180 nan 0.000 0.526 16 G N 0.899 109.701 108.800 0.004 0.000 2.499 16 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.221 16 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.221 16 G C 1.469 176.239 174.900 -0.216 0.000 1.109 16 G CA 1.026 46.075 45.100 -0.085 0.000 0.749 16 G HN 0.325 nan 8.290 nan 0.000 0.568 17 K N -0.309 119.869 120.400 -0.369 0.000 2.365 17 K HA 0.181 4.498 4.320 -0.004 0.000 0.197 17 K C 0.480 176.915 176.600 -0.275 0.000 1.042 17 K CA -0.289 55.809 56.287 -0.315 0.000 0.987 17 K CB 0.511 32.762 32.500 -0.416 0.000 0.779 17 K HN 0.144 nan 8.250 nan 0.000 0.484 18 V N 2.826 122.410 119.914 -0.549 0.000 2.529 18 V HA -0.026 4.091 4.120 -0.004 0.000 0.292 18 V C 0.317 176.217 176.094 -0.322 0.000 1.028 18 V CA 0.064 62.073 62.300 -0.485 0.000 1.074 18 V CB 0.654 31.844 31.823 -1.054 0.000 0.958 18 V HN 0.134 nan 8.190 nan 0.000 0.481 19 K N 4.215 124.508 120.400 -0.178 0.000 2.110 19 K HA 0.160 4.478 4.320 -0.004 0.000 0.260 19 K C 0.908 177.415 176.600 -0.155 0.000 1.126 19 K CA -0.136 56.061 56.287 -0.149 0.000 1.005 19 K CB 0.649 33.077 32.500 -0.119 0.000 1.336 19 K HN 0.541 nan 8.250 nan 0.000 0.369 20 V N 2.740 122.559 119.914 -0.159 0.000 2.252 20 V HA -0.375 3.742 4.120 -0.004 0.000 0.249 20 V C 1.888 177.957 176.094 -0.041 0.000 1.056 20 V CA 2.435 64.668 62.300 -0.111 0.000 1.022 20 V CB -0.335 31.471 31.823 -0.029 0.000 0.641 20 V HN 0.896 nan 8.190 nan 0.000 0.445 21 D N -0.188 120.194 120.400 -0.029 0.000 2.137 21 D HA -0.293 4.345 4.640 -0.004 0.000 0.189 21 D C 1.876 178.158 176.300 -0.030 0.000 0.998 21 D CA 2.171 56.160 54.000 -0.017 0.000 0.839 21 D CB -0.876 39.912 40.800 -0.020 0.000 0.962 21 D HN 0.607 nan 8.370 nan 0.000 0.446 22 E N 0.208 120.377 120.200 -0.052 0.000 2.023 22 E HA -0.140 4.207 4.350 -0.004 0.000 0.196 22 E C 2.482 179.046 176.600 -0.060 0.000 1.003 22 E CA 1.320 57.684 56.400 -0.060 0.000 0.809 22 E CB -0.153 29.497 29.700 -0.082 0.000 0.755 22 E HN 0.121 nan 8.360 nan 0.000 0.449 23 V N 0.915 120.782 119.914 -0.078 0.000 2.380 23 V HA -0.264 3.854 4.120 -0.004 0.000 0.251 23 V C 2.283 178.351 176.094 -0.042 0.000 1.063 23 V CA 2.030 64.284 62.300 -0.078 0.000 1.055 23 V CB -1.053 30.699 31.823 -0.118 0.000 0.657 23 V HN 0.450 nan 8.190 nan 0.000 0.455 24 G N -0.073 108.719 108.800 -0.014 0.000 2.433 24 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.216 24 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.216 24 G C 1.652 176.564 174.900 0.019 0.000 1.186 24 G CA 0.902 46.018 45.100 0.026 0.000 0.779 24 G HN 0.579 nan 8.290 nan 0.000 0.543 25 G N 0.372 109.176 108.800 0.006 0.000 2.446 25 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.217 25 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.217 25 G C 1.579 176.473 174.900 -0.010 0.000 1.168 25 G CA 1.303 46.405 45.100 0.003 0.000 0.771 25 G HN 0.536 nan 8.290 nan 0.000 0.551 26 E N 0.346 120.531 120.200 -0.025 0.000 2.047 26 E HA -0.013 4.334 4.350 -0.004 0.000 0.191 26 E C 2.828 179.412 176.600 -0.026 0.000 0.987 26 E CA 0.935 57.315 56.400 -0.034 0.000 0.799 26 E CB -0.234 29.436 29.700 -0.050 0.000 0.752 26 E HN 0.336 nan 8.360 nan 0.000 0.449 27 A N 1.547 124.355 122.820 -0.020 0.000 1.877 27 A HA -0.168 4.150 4.320 -0.004 0.000 0.216 27 A C 2.251 179.845 177.584 0.016 0.000 1.186 27 A CA 1.078 53.112 52.037 -0.006 0.000 0.620 27 A CB -0.777 18.215 19.000 -0.013 0.000 0.822 27 A HN 0.411 nan 8.150 nan 0.000 0.443 28 L N -0.665 120.571 121.223 0.023 0.000 2.046 28 L HA -0.142 4.195 4.340 -0.004 0.000 0.208 28 L C 2.620 179.467 176.870 -0.039 0.000 1.077 28 L CA 1.668 56.513 54.840 0.009 0.000 0.747 28 L CB -0.891 41.180 42.059 0.020 0.000 0.896 28 L HN 0.495 nan 8.230 nan 0.000 0.432 29 G N -0.492 108.289 108.800 -0.031 0.000 2.446 29 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.217 29 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.217 29 G C 1.650 176.522 174.900 -0.048 0.000 1.168 29 G CA 0.569 45.644 45.100 -0.041 0.000 0.771 29 G HN 0.318 nan 8.290 nan 0.000 0.551 30 R N -0.560 119.916 120.500 -0.040 0.000 2.096 30 R HA -0.009 4.329 4.340 -0.004 0.000 0.235 30 R C 2.524 178.791 176.300 -0.056 0.000 1.127 30 R CA 1.110 57.178 56.100 -0.054 0.000 0.968 30 R CB -0.527 29.748 30.300 -0.041 0.000 0.861 30 R HN 0.376 nan 8.270 nan 0.000 0.440 31 L N 1.163 122.389 121.223 0.006 0.000 2.013 31 L HA -0.196 4.142 4.340 -0.004 0.000 0.212 31 L C 1.955 178.810 176.870 -0.024 0.000 1.073 31 L CA 1.758 56.642 54.840 0.073 0.000 0.753 31 L CB -0.296 41.822 42.059 0.098 0.000 0.890 31 L HN 0.156 nan 8.230 nan 0.000 0.432 32 L N -1.858 119.329 121.223 -0.060 0.000 2.141 32 L HA -0.149 4.189 4.340 -0.004 0.000 0.209 32 L C 2.323 179.133 176.870 -0.099 0.000 1.094 32 L CA 0.707 55.501 54.840 -0.076 0.000 0.763 32 L CB -0.566 41.451 42.059 -0.070 0.000 0.908 32 L HN 0.174 nan 8.230 nan 0.000 0.437 33 V N -0.969 118.880 119.914 -0.109 0.000 2.379 33 V HA -0.144 3.974 4.120 -0.004 0.000 0.243 33 V C 2.306 178.283 176.094 -0.196 0.000 1.035 33 V CA 1.010 63.240 62.300 -0.117 0.000 1.035 33 V CB 0.269 32.035 31.823 -0.096 0.000 0.673 33 V HN 0.145 nan 8.190 nan 0.000 0.457 34 V N -1.377 118.350 119.914 -0.311 0.000 2.591 34 V HA -0.081 4.036 4.120 -0.004 0.000 0.249 34 V C 0.630 176.242 176.094 -0.805 0.000 1.053 34 V CA 1.217 63.174 62.300 -0.571 0.000 1.068 34 V CB -0.488 30.872 31.823 -0.772 0.000 0.689 34 V HN 0.612 nan 8.190 nan 0.000 0.462 35 Y N -0.190 119.906 120.300 -0.339 0.000 2.748 35 Y HA 0.404 4.951 4.550 -0.004 0.000 0.359 35 Y C -1.910 173.445 175.900 -0.909 0.000 1.030 35 Y CA -2.982 54.611 58.100 -0.845 0.000 1.169 35 Y CB 0.492 38.315 38.460 -1.061 0.000 1.127 35 Y HN 0.158 nan 8.280 nan 0.000 0.644 36 P HA -0.146 nan 4.420 nan 0.000 0.223 36 P C 1.293 178.587 177.300 -0.011 0.000 1.151 36 P CA 1.231 64.266 63.100 -0.110 0.000 0.787 36 P CB -0.063 31.647 31.700 0.017 0.000 0.788 37 W N 0.892 122.273 121.300 0.135 0.000 2.421 37 W HA -0.115 4.546 4.660 0.001 0.000 0.270 37 W C 1.581 178.203 176.519 0.172 0.000 1.233 37 W CA 1.615 59.026 57.345 0.111 0.000 1.226 37 W CB -2.480 27.039 29.460 0.098 0.000 1.121 37 W HN -0.047 nan 8.180 nan 0.000 0.579 38 T N -1.371 113.018 114.554 -0.274 0.000 2.977 38 T HA -0.213 4.134 4.350 -0.004 0.000 0.271 38 T C 1.543 176.447 174.700 0.340 0.000 1.105 38 T CA 1.622 63.808 62.100 0.144 0.000 1.116 38 T CB -0.606 68.267 68.868 0.007 0.000 0.878 38 T HN 0.495 nan 8.240 nan 0.000 0.509 39 Q N 0.539 120.445 119.800 0.176 0.000 2.234 39 Q HA -0.095 4.242 4.340 -0.004 0.000 0.206 39 Q C 2.487 178.569 176.000 0.136 0.000 0.980 39 Q CA 1.288 57.205 55.803 0.191 0.000 0.869 39 Q CB -0.298 28.496 28.738 0.093 0.000 0.912 39 Q HN 0.597 nan 8.270 nan 0.000 0.436 40 R N 0.429 120.946 120.500 0.028 0.000 2.091 40 R HA -0.170 4.168 4.340 -0.004 0.000 0.238 40 R C 1.597 177.710 176.300 -0.310 0.000 1.136 40 R CA 1.450 57.448 56.100 -0.170 0.000 0.959 40 R CB -0.202 29.914 30.300 -0.307 0.000 0.856 40 R HN 0.224 nan 8.270 nan 0.000 0.437 41 F N -0.790 119.062 119.950 -0.162 0.000 2.494 41 F HA -0.080 4.444 4.527 -0.005 0.000 0.298 41 F C 0.722 175.977 175.800 -0.909 0.000 1.106 41 F CA 0.694 58.388 58.000 -0.510 0.000 1.452 41 F CB 0.156 38.768 39.000 -0.647 0.000 1.085 41 F HN -0.011 nan 8.300 nan 0.000 0.569 42 F N -0.478 119.362 119.950 -0.183 0.000 2.814 42 F HA 0.164 4.688 4.527 -0.004 0.000 0.326 42 F C 1.645 177.262 175.800 -0.305 0.000 1.159 42 F CA -0.726 56.938 58.000 -0.560 0.000 1.234 42 F CB -0.632 37.883 39.000 -0.809 0.000 1.016 42 F HN 0.004 nan 8.300 nan 0.000 0.510 43 E N -0.156 120.014 120.200 -0.050 0.000 2.204 43 E HA -0.177 4.170 4.350 -0.004 0.000 0.194 43 E C 2.004 178.657 176.600 0.089 0.000 0.989 43 E CA 1.468 57.883 56.400 0.026 0.000 0.824 43 E CB -0.329 29.365 29.700 -0.011 0.000 0.756 43 E HN 0.344 nan 8.360 nan 0.000 0.477 44 S N 0.215 115.978 115.700 0.105 0.000 2.500 44 S HA -0.112 4.356 4.470 -0.004 0.000 0.239 44 S C 1.453 176.282 174.600 0.382 0.000 0.989 44 S CA 0.356 58.678 58.200 0.204 0.000 0.951 44 S CB -0.546 62.772 63.200 0.197 0.000 0.759 44 S HN 0.218 nan 8.310 nan 0.000 0.523 45 F N 2.706 122.719 119.950 0.105 0.000 2.604 45 F HA 0.347 4.872 4.527 -0.003 0.000 0.298 45 F C 2.029 177.866 175.800 0.060 0.000 1.131 45 F CA -0.227 57.829 58.000 0.093 0.000 1.457 45 F CB -0.998 38.073 39.000 0.118 0.000 1.095 45 F HN 0.549 nan 8.300 nan 0.000 0.574 46 G N -0.245 108.692 108.800 0.229 0.000 2.501 46 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.213 46 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.213 46 G C -0.862 174.103 174.900 0.109 0.000 1.158 46 G CA -0.341 44.837 45.100 0.130 0.000 1.079 46 G HN 0.133 nan 8.290 nan 0.000 0.586 47 D N 1.427 121.875 120.400 0.080 0.000 2.358 47 D HA 0.469 5.107 4.640 -0.004 0.000 0.258 47 D C 1.112 177.451 176.300 0.065 0.000 1.223 47 D CA 0.205 54.242 54.000 0.061 0.000 0.886 47 D CB 0.179 41.004 40.800 0.042 0.000 1.120 47 D HN 0.467 nan 8.370 nan 0.000 0.482 48 L N 2.952 124.210 121.223 0.059 0.000 3.366 48 L HA 0.092 4.430 4.340 -0.004 0.000 0.304 48 L C 1.653 178.543 176.870 0.034 0.000 1.292 48 L CA -0.169 54.702 54.840 0.051 0.000 1.012 48 L CB 0.277 42.375 42.059 0.066 0.000 1.414 48 L HN 0.326 nan 8.230 nan 0.000 0.603 49 S N -1.731 113.986 115.700 0.029 0.000 2.446 49 S HA 0.018 4.485 4.470 -0.004 0.000 0.225 49 S C 1.059 175.668 174.600 0.014 0.000 1.016 49 S CA 0.598 58.812 58.200 0.022 0.000 0.943 49 S CB -0.220 62.993 63.200 0.022 0.000 0.786 49 S HN 0.451 nan 8.310 nan 0.000 0.508 50 T N -2.781 111.779 114.554 0.010 0.000 2.926 50 T HA 0.833 5.180 4.350 -0.004 0.000 0.289 50 T C 1.184 175.882 174.700 -0.004 0.000 1.054 50 T CA -0.377 61.724 62.100 0.002 0.000 1.015 50 T CB 1.398 70.266 68.868 0.001 0.000 1.167 50 T HN 0.135 nan 8.240 nan 0.000 0.526 51 A N 0.733 123.545 122.820 -0.012 0.000 1.877 51 A HA -0.066 4.252 4.320 -0.004 0.000 0.216 51 A C 2.001 179.575 177.584 -0.017 0.000 1.186 51 A CA 1.833 53.858 52.037 -0.021 0.000 0.620 51 A CB -1.198 17.786 19.000 -0.028 0.000 0.822 51 A HN 0.921 nan 8.150 nan 0.000 0.443 52 D N -0.041 120.351 120.400 -0.013 0.000 2.123 52 D HA -0.109 4.528 4.640 -0.004 0.000 0.196 52 D C 2.277 178.574 176.300 -0.005 0.000 0.992 52 D CA 1.588 55.581 54.000 -0.011 0.000 0.833 52 D CB -0.375 40.420 40.800 -0.009 0.000 0.954 52 D HN 0.413 nan 8.370 nan 0.000 0.455 53 A N 0.610 123.431 122.820 0.001 0.000 1.902 53 A HA -0.151 4.167 4.320 -0.004 0.000 0.217 53 A C 2.591 180.184 177.584 0.014 0.000 1.181 53 A CA 1.385 53.427 52.037 0.009 0.000 0.623 53 A CB -0.761 18.249 19.000 0.016 0.000 0.818 53 A HN 0.154 nan 8.150 nan 0.000 0.443 54 V N 0.056 119.975 119.914 0.009 0.000 2.295 54 V HA -0.301 3.817 4.120 -0.004 0.000 0.246 54 V C 2.702 178.798 176.094 0.003 0.000 1.049 54 V CA 2.071 64.377 62.300 0.010 0.000 1.024 54 V CB -0.704 31.114 31.823 -0.007 0.000 0.648 54 V HN 0.510 nan 8.190 nan 0.000 0.447 55 M N 0.421 120.016 119.600 -0.009 0.000 2.159 55 M HA -0.091 4.386 4.480 -0.004 0.000 0.263 55 M C 1.710 178.004 176.300 -0.009 0.000 1.063 55 M CA 1.508 56.800 55.300 -0.014 0.000 1.110 55 M CB -1.337 31.250 32.600 -0.022 0.000 1.374 55 M HN 0.429 nan 8.290 nan 0.000 0.411 56 N N 0.478 119.174 118.700 -0.006 0.000 2.336 56 N HA -0.018 4.719 4.740 -0.004 0.000 0.189 56 N C 0.425 175.934 175.510 -0.001 0.000 1.113 56 N CA 0.018 53.064 53.050 -0.006 0.000 0.858 56 N CB -0.313 38.169 38.487 -0.007 0.000 0.970 56 N HN 0.358 nan 8.380 nan 0.000 0.471 57 N N 2.783 121.489 118.700 0.010 0.000 2.411 57 N HA -0.008 4.729 4.740 -0.004 0.000 0.265 57 N C -1.686 173.821 175.510 -0.005 0.000 1.266 57 N CA -0.969 52.091 53.050 0.018 0.000 0.889 57 N CB 1.551 40.072 38.487 0.057 0.000 1.069 57 N HN -0.007 nan 8.380 nan 0.000 0.476 58 P HA -0.059 nan 4.420 nan 0.000 0.217 58 P C 0.795 178.038 177.300 -0.095 0.000 1.151 58 P CA 1.373 64.445 63.100 -0.048 0.000 0.828 58 P CB 0.351 32.023 31.700 -0.048 0.000 0.788 59 K N -0.532 119.759 120.400 -0.181 0.000 2.148 59 K HA -0.044 4.274 4.320 -0.004 0.000 0.204 59 K C 1.942 178.377 176.600 -0.275 0.000 1.050 59 K CA 0.957 56.982 56.287 -0.437 0.000 0.942 59 K CB -0.716 31.216 32.500 -0.947 0.000 0.724 59 K HN -0.019 nan 8.250 nan 0.000 0.446 60 V N 1.773 121.690 119.914 0.006 0.000 2.295 60 V HA -0.278 3.840 4.120 -0.004 0.000 0.246 60 V C 1.968 178.116 176.094 0.089 0.000 1.049 60 V CA 1.780 64.171 62.300 0.152 0.000 1.024 60 V CB -0.354 31.527 31.823 0.096 0.000 0.648 60 V HN 0.271 nan 8.190 nan 0.000 0.447 61 K N 0.336 120.752 120.400 0.028 0.000 2.057 61 K HA -0.103 4.214 4.320 -0.004 0.000 0.207 61 K C 2.310 178.927 176.600 0.028 0.000 1.049 61 K CA 1.517 57.815 56.287 0.018 0.000 0.931 61 K CB -0.518 31.980 32.500 -0.004 0.000 0.714 61 K HN 0.466 nan 8.250 nan 0.000 0.440 62 A N 0.717 123.545 122.820 0.013 0.000 1.877 62 A HA -0.240 4.077 4.320 -0.004 0.000 0.216 62 A C 2.024 179.659 177.584 0.084 0.000 1.186 62 A CA 1.968 54.019 52.037 0.023 0.000 0.620 62 A CB -0.802 18.187 19.000 -0.019 0.000 0.822 62 A HN 0.401 nan 8.150 nan 0.000 0.443 63 H N -0.514 118.590 119.070 0.057 0.000 2.389 63 H HA 0.031 4.584 4.556 -0.004 0.000 0.299 63 H C 2.157 177.581 175.328 0.159 0.000 1.081 63 H CA 1.626 57.776 56.048 0.169 0.000 1.345 63 H CB -0.521 29.459 29.762 0.364 0.000 1.393 63 H HN 0.354 nan 8.280 nan 0.000 0.520 64 G N 0.422 109.281 108.800 0.097 0.000 2.442 64 G HA2 -0.372 3.585 3.960 -0.004 0.000 0.219 64 G HA3 -0.372 3.585 3.960 -0.004 0.000 0.219 64 G C 1.716 176.635 174.900 0.032 0.000 1.141 64 G CA 1.009 46.141 45.100 0.052 0.000 0.763 64 G HN 0.496 nan 8.290 nan 0.000 0.554 65 K N 0.702 121.118 120.400 0.028 0.000 2.057 65 K HA -0.066 4.252 4.320 -0.004 0.000 0.207 65 K C 2.370 178.994 176.600 0.039 0.000 1.049 65 K CA 1.467 57.775 56.287 0.035 0.000 0.931 65 K CB -0.171 32.345 32.500 0.027 0.000 0.714 65 K HN 0.257 nan 8.250 nan 0.000 0.440 66 K N 0.195 120.588 120.400 -0.012 0.000 2.097 66 K HA -0.067 4.251 4.320 -0.004 0.000 0.205 66 K C 2.052 178.659 176.600 0.012 0.000 1.050 66 K CA 1.286 57.564 56.287 -0.016 0.000 0.938 66 K CB -0.051 32.411 32.500 -0.063 0.000 0.718 66 K HN -0.017 nan 8.250 nan 0.000 0.442 67 V N 2.072 121.965 119.914 -0.034 0.000 2.295 67 V HA -0.245 3.873 4.120 -0.004 0.000 0.246 67 V C 2.276 178.554 176.094 0.306 0.000 1.049 67 V CA 1.454 63.831 62.300 0.130 0.000 1.024 67 V CB -0.365 31.551 31.823 0.154 0.000 0.648 67 V HN 0.326 nan 8.190 nan 0.000 0.447 68 L N -0.150 121.231 121.223 0.264 0.000 2.131 68 L HA -0.158 4.179 4.340 -0.004 0.000 0.210 68 L C 2.279 179.382 176.870 0.388 0.000 1.092 68 L CA 1.965 57.023 54.840 0.363 0.000 0.759 68 L CB -1.260 40.940 42.059 0.234 0.000 0.903 68 L HN 0.417 nan 8.230 nan 0.000 0.435 69 D N -1.288 119.261 120.400 0.248 0.000 2.178 69 D HA -0.147 4.490 4.640 -0.004 0.000 0.202 69 D C 2.341 178.759 176.300 0.197 0.000 0.974 69 D CA 1.160 55.286 54.000 0.209 0.000 0.841 69 D CB 0.207 41.081 40.800 0.124 0.000 0.953 69 D HN 0.148 nan 8.370 nan 0.000 0.478 70 S N -0.760 115.052 115.700 0.187 0.000 2.368 70 S HA -0.134 4.333 4.470 -0.004 0.000 0.224 70 S C 1.891 176.608 174.600 0.195 0.000 1.029 70 S CA 0.685 58.960 58.200 0.124 0.000 0.988 70 S CB -0.355 62.932 63.200 0.146 0.000 0.838 70 S HN 0.106 nan 8.310 nan 0.000 0.462 71 F N 1.917 122.007 119.950 0.233 0.000 2.102 71 F HA -0.059 4.465 4.527 -0.005 0.000 0.298 71 F C 2.882 178.710 175.800 0.047 0.000 1.105 71 F CA 1.640 59.751 58.000 0.185 0.000 1.239 71 F CB -0.659 38.435 39.000 0.156 0.000 0.991 71 F HN 0.170 nan 8.300 nan 0.000 0.474 72 S N -0.261 115.670 115.700 0.384 0.000 2.383 72 S HA -0.265 4.203 4.470 -0.004 0.000 0.229 72 S C 1.749 176.431 174.600 0.136 0.000 1.030 72 S CA 1.530 59.896 58.200 0.277 0.000 1.002 72 S CB -0.637 62.882 63.200 0.532 0.000 0.829 72 S HN 0.427 nan 8.310 nan 0.000 0.467 73 N N 1.345 120.122 118.700 0.129 0.000 2.142 73 N HA -0.053 4.685 4.740 -0.004 0.000 0.186 73 N C 1.814 177.383 175.510 0.098 0.000 1.023 73 N CA 1.500 54.601 53.050 0.084 0.000 0.852 73 N CB -0.768 37.710 38.487 -0.016 0.000 0.998 73 N HN 0.321 nan 8.380 nan 0.000 0.424 74 G N 0.450 109.288 108.800 0.064 0.000 2.469 74 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.220 74 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.220 74 G C 1.370 176.317 174.900 0.080 0.000 1.136 74 G CA 0.909 46.106 45.100 0.163 0.000 0.759 74 G HN 0.248 nan 8.290 nan 0.000 0.562 75 M N 0.141 119.715 119.600 -0.043 0.000 2.358 75 M HA 0.017 4.494 4.480 -0.004 0.000 0.264 75 M C 2.094 178.332 176.300 -0.102 0.000 1.064 75 M CA 1.094 56.294 55.300 -0.167 0.000 1.093 75 M CB -0.549 31.786 32.600 -0.441 0.000 1.401 75 M HN 0.193 nan 8.290 nan 0.000 0.440 76 K N -1.166 119.194 120.400 -0.067 0.000 2.426 76 K HA 0.013 4.331 4.320 -0.004 0.000 0.193 76 K C 0.455 176.799 176.600 -0.428 0.000 1.028 76 K CA 0.521 56.690 56.287 -0.198 0.000 1.047 76 K CB 0.308 32.693 32.500 -0.192 0.000 0.821 76 K HN 0.356 nan 8.250 nan 0.000 0.513 77 H N -0.089 118.960 119.070 -0.034 0.000 2.790 77 H HA 0.152 4.706 4.556 -0.004 0.000 0.232 77 H C 0.622 175.942 175.328 -0.012 0.000 1.313 77 H CA -0.107 55.924 56.048 -0.028 0.000 1.011 77 H CB 0.418 30.151 29.762 -0.048 0.000 2.105 77 H HN 0.029 nan 8.280 nan 0.000 0.580 78 L N -0.244 120.992 121.223 0.022 0.000 2.275 78 L HA -0.105 4.233 4.340 -0.004 0.000 0.215 78 L C 1.303 178.183 176.870 0.018 0.000 1.119 78 L CA 1.034 55.879 54.840 0.009 0.000 0.790 78 L CB 0.106 42.139 42.059 -0.043 0.000 0.919 78 L HN 0.107 nan 8.230 nan 0.000 0.443 79 D N -0.792 119.621 120.400 0.021 0.000 2.355 79 D HA -0.046 4.591 4.640 -0.004 0.000 0.218 79 D C 0.242 176.569 176.300 0.045 0.000 1.004 79 D CA 0.796 54.809 54.000 0.023 0.000 0.880 79 D CB 0.212 41.018 40.800 0.010 0.000 0.911 79 D HN 0.150 nan 8.370 nan 0.000 0.528 80 D N -0.075 120.369 120.400 0.073 0.000 2.968 80 D HA 0.119 4.757 4.640 -0.004 0.000 0.301 80 D C 1.172 177.525 176.300 0.088 0.000 1.226 80 D CA -0.186 53.856 54.000 0.070 0.000 0.746 80 D CB -0.062 40.772 40.800 0.057 0.000 1.278 80 D HN -0.097 nan 8.370 nan 0.000 0.544 81 L N 0.394 121.683 121.223 0.109 0.000 2.093 81 L HA -0.104 4.234 4.340 -0.004 0.000 0.208 81 L C 2.058 179.055 176.870 0.211 0.000 1.085 81 L CA 0.780 55.731 54.840 0.185 0.000 0.755 81 L CB -0.123 42.002 42.059 0.109 0.000 0.904 81 L HN 0.080 nan 8.230 nan 0.000 0.435 82 K N 0.620 121.101 120.400 0.136 0.000 2.001 82 K HA -0.155 4.163 4.320 -0.004 0.000 0.214 82 K C 2.007 178.645 176.600 0.063 0.000 1.050 82 K CA 1.678 58.049 56.287 0.140 0.000 0.934 82 K CB -1.256 31.340 32.500 0.159 0.000 0.718 82 K HN 0.324 nan 8.250 nan 0.000 0.443 83 G N -0.714 108.095 108.800 0.015 0.000 2.402 83 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.216 83 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.216 83 G C 1.519 176.354 174.900 -0.109 0.000 1.162 83 G CA 1.438 46.507 45.100 -0.052 0.000 0.777 83 G HN 0.337 nan 8.290 nan 0.000 0.539 84 T N 0.853 115.331 114.554 -0.125 0.000 2.720 84 T HA -0.089 4.258 4.350 -0.004 0.000 0.268 84 T C 1.642 176.060 174.700 -0.470 0.000 1.037 84 T CA 0.946 62.843 62.100 -0.338 0.000 1.144 84 T CB -0.284 68.368 68.868 -0.360 0.000 0.864 84 T HN 0.270 nan 8.240 nan 0.000 0.444 85 F N 0.598 120.465 119.950 -0.139 0.000 2.693 85 F HA 0.498 5.023 4.527 -0.004 0.000 0.303 85 F C 2.054 177.781 175.800 -0.121 0.000 1.097 85 F CA -0.508 57.403 58.000 -0.148 0.000 1.330 85 F CB -0.376 38.504 39.000 -0.199 0.000 1.067 85 F HN 0.079 nan 8.300 nan 0.000 0.565 86 A N 0.631 123.438 122.820 -0.023 0.000 1.892 86 A HA -0.196 4.122 4.320 -0.004 0.000 0.218 86 A C 2.496 180.058 177.584 -0.036 0.000 1.188 86 A CA 2.092 54.099 52.037 -0.049 0.000 0.631 86 A CB -1.087 17.857 19.000 -0.094 0.000 0.822 86 A HN 0.331 nan 8.150 nan 0.000 0.447 87 A N -0.542 122.249 122.820 -0.049 0.000 1.902 87 A HA -0.003 4.314 4.320 -0.004 0.000 0.217 87 A C 2.172 179.772 177.584 0.026 0.000 1.181 87 A CA 1.496 53.517 52.037 -0.028 0.000 0.623 87 A CB -0.573 18.399 19.000 -0.046 0.000 0.818 87 A HN 0.482 nan 8.150 nan 0.000 0.443 88 L N -0.886 120.375 121.223 0.063 0.000 2.093 88 L HA -0.125 4.213 4.340 -0.004 0.000 0.208 88 L C 2.872 179.874 176.870 0.221 0.000 1.085 88 L CA 1.283 56.240 54.840 0.196 0.000 0.755 88 L CB -0.474 41.719 42.059 0.223 0.000 0.904 88 L HN 0.483 nan 8.230 nan 0.000 0.435 89 S N 0.021 115.772 115.700 0.085 0.000 2.353 89 S HA -0.293 4.174 4.470 -0.004 0.000 0.222 89 S C 1.978 176.627 174.600 0.083 0.000 1.035 89 S CA 2.016 60.253 58.200 0.062 0.000 1.025 89 S CB -0.119 63.106 63.200 0.043 0.000 0.902 89 S HN 0.502 nan 8.310 nan 0.000 0.440 90 E N -0.025 120.192 120.200 0.029 0.000 2.058 90 E HA -0.182 4.166 4.350 -0.004 0.000 0.194 90 E C 2.116 178.709 176.600 -0.010 0.000 0.997 90 E CA 1.436 57.826 56.400 -0.016 0.000 0.801 90 E CB -0.394 29.287 29.700 -0.032 0.000 0.746 90 E HN 0.469 nan 8.360 nan 0.000 0.450 91 L N 0.668 121.903 121.223 0.021 0.000 1.990 91 L HA -0.221 4.116 4.340 -0.004 0.000 0.213 91 L C 1.971 178.806 176.870 -0.058 0.000 1.072 91 L CA 2.298 57.116 54.840 -0.036 0.000 0.755 91 L CB -0.668 41.363 42.059 -0.047 0.000 0.889 91 L HN 0.249 nan 8.230 nan 0.000 0.432 92 H N -2.380 116.712 119.070 0.036 0.000 2.495 92 H HA -0.078 4.475 4.556 -0.004 0.000 0.287 92 H C 2.223 177.613 175.328 0.103 0.000 1.033 92 H CA 1.309 57.424 56.048 0.112 0.000 1.307 92 H CB -0.421 29.515 29.762 0.291 0.000 1.401 92 H HN 0.534 nan 8.280 nan 0.000 0.555 93 C N -0.058 119.312 119.300 0.117 0.000 2.668 93 C HA -0.039 4.419 4.460 -0.004 0.000 0.283 93 C C 2.575 177.444 174.990 -0.202 0.000 1.317 93 C CA 1.110 60.050 59.018 -0.130 0.000 1.696 93 C CB -0.321 27.093 27.740 -0.543 0.000 2.138 93 C HN 0.615 nan 8.230 nan 0.000 0.520 94 D N -0.141 120.148 120.400 -0.185 0.000 2.123 94 D HA -0.070 4.567 4.640 -0.004 0.000 0.200 94 D C 2.241 178.372 176.300 -0.281 0.000 0.976 94 D CA 1.251 55.148 54.000 -0.171 0.000 0.831 94 D CB 0.087 40.825 40.800 -0.104 0.000 0.974 94 D HN 0.410 nan 8.370 nan 0.000 0.469 95 K N -0.429 119.807 120.400 -0.275 0.000 2.276 95 K HA 0.149 4.467 4.320 -0.004 0.000 0.198 95 K C 1.983 178.346 176.600 -0.395 0.000 1.052 95 K CA 0.287 56.410 56.287 -0.274 0.000 0.984 95 K CB 0.381 32.793 32.500 -0.146 0.000 0.836 95 K HN 0.274 nan 8.250 nan 0.000 0.490 96 L N 0.134 121.148 121.223 -0.348 0.000 2.463 96 L HA 0.113 4.451 4.340 -0.004 0.000 0.219 96 L C -0.184 176.687 176.870 0.001 0.000 1.088 96 L CA 0.022 54.767 54.840 -0.159 0.000 0.849 96 L CB -0.320 41.653 42.059 -0.144 0.000 1.012 96 L HN 0.280 nan 8.230 nan 0.000 0.468 97 H N -0.539 118.625 119.070 0.157 0.000 2.626 97 H HA -0.114 4.440 4.556 -0.004 0.000 0.317 97 H C -0.149 175.343 175.328 0.274 0.000 1.140 97 H CA 0.117 56.288 56.048 0.205 0.000 1.134 97 H CB -2.132 27.738 29.762 0.181 0.000 1.486 97 H HN 0.051 nan 8.280 nan 0.000 0.417 98 V N 1.251 121.268 119.914 0.172 0.000 2.427 98 V HA 0.002 4.120 4.120 -0.004 0.000 0.268 98 V C 1.111 177.165 176.094 -0.067 0.000 1.046 98 V CA -0.181 62.039 62.300 -0.133 0.000 0.970 98 V CB 1.253 32.901 31.823 -0.292 0.000 1.001 98 V HN 0.381 nan 8.190 nan 0.000 0.476 99 D N 6.832 127.205 120.400 -0.044 0.000 2.455 99 D HA 0.102 4.740 4.640 -0.004 0.000 0.241 99 D C -1.483 174.494 176.300 -0.538 0.000 1.138 99 D CA -0.952 52.952 54.000 -0.159 0.000 0.877 99 D CB 1.424 42.184 40.800 -0.067 0.000 1.187 99 D HN 0.284 nan 8.370 nan 0.000 0.451 100 P HA -0.125 nan 4.420 nan 0.000 0.222 100 P C 0.879 177.884 177.300 -0.492 0.000 1.147 100 P CA 0.660 63.262 63.100 -0.829 0.000 0.790 100 P CB 0.186 31.530 31.700 -0.594 0.000 0.780 101 E N 0.422 120.439 120.200 -0.305 0.000 2.171 101 E HA -0.212 4.135 4.350 -0.004 0.000 0.197 101 E C 1.714 178.215 176.600 -0.165 0.000 0.997 101 E CA 1.428 57.728 56.400 -0.167 0.000 0.810 101 E CB -0.957 28.677 29.700 -0.109 0.000 0.738 101 E HN 0.162 nan 8.360 nan 0.000 0.467 102 N N -0.424 118.123 118.700 -0.254 0.000 2.244 102 N HA -0.130 4.608 4.740 -0.004 0.000 0.183 102 N C 1.470 176.914 175.510 -0.111 0.000 1.016 102 N CA 1.024 53.969 53.050 -0.175 0.000 0.866 102 N CB -0.323 38.065 38.487 -0.164 0.000 0.980 102 N HN 0.226 nan 8.380 nan 0.000 0.430 103 F N 1.990 121.907 119.950 -0.054 0.000 2.095 103 F HA -0.106 4.420 4.527 -0.003 0.000 0.298 103 F C 2.285 178.070 175.800 -0.025 0.000 1.104 103 F CA 0.846 58.809 58.000 -0.061 0.000 1.232 103 F CB -0.820 38.109 39.000 -0.119 0.000 0.987 103 F HN -0.020 nan 8.300 nan 0.000 0.475 104 K N 0.381 120.855 120.400 0.123 0.000 2.026 104 K HA -0.141 4.176 4.320 -0.004 0.000 0.208 104 K C 2.138 178.763 176.600 0.042 0.000 1.048 104 K CA 1.433 57.764 56.287 0.073 0.000 0.929 104 K CB -0.646 31.871 32.500 0.027 0.000 0.713 104 K HN 0.262 nan 8.250 nan 0.000 0.439 105 L N 0.722 121.922 121.223 -0.039 0.000 2.012 105 L HA -0.227 4.111 4.340 -0.004 0.000 0.210 105 L C 2.505 179.391 176.870 0.026 0.000 1.073 105 L CA 0.745 55.507 54.840 -0.130 0.000 0.748 105 L CB -0.543 41.239 42.059 -0.461 0.000 0.891 105 L HN 0.180 nan 8.230 nan 0.000 0.431 106 L N 0.408 121.682 121.223 0.085 0.000 2.046 106 L HA -0.062 4.276 4.340 -0.004 0.000 0.208 106 L C 2.399 179.360 176.870 0.152 0.000 1.077 106 L CA 2.128 57.059 54.840 0.151 0.000 0.747 106 L CB -1.220 40.968 42.059 0.215 0.000 0.896 106 L HN 0.141 nan 8.230 nan 0.000 0.432 107 G N -0.614 108.297 108.800 0.184 0.000 2.440 107 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.218 107 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.218 107 G C 1.460 176.428 174.900 0.112 0.000 1.154 107 G CA 0.905 46.114 45.100 0.183 0.000 0.767 107 G HN 0.463 nan 8.290 nan 0.000 0.552 108 N N 0.323 119.089 118.700 0.109 0.000 2.142 108 N HA -0.087 4.651 4.740 -0.004 0.000 0.186 108 N C 2.338 177.910 175.510 0.102 0.000 1.023 108 N CA 1.046 54.161 53.050 0.108 0.000 0.852 108 N CB -0.557 37.996 38.487 0.110 0.000 0.998 108 N HN 0.189 nan 8.380 nan 0.000 0.424 109 V N 1.607 121.591 119.914 0.118 0.000 2.343 109 V HA -0.182 3.935 4.120 -0.004 0.000 0.247 109 V C 2.379 178.487 176.094 0.024 0.000 1.051 109 V CA 0.992 63.350 62.300 0.097 0.000 1.036 109 V CB -0.529 31.374 31.823 0.132 0.000 0.654 109 V HN 0.197 nan 8.190 nan 0.000 0.451 110 L N 0.123 121.342 121.223 -0.008 0.000 2.012 110 L HA -0.146 4.191 4.340 -0.004 0.000 0.210 110 L C 2.383 179.188 176.870 -0.109 0.000 1.073 110 L CA 1.973 56.756 54.840 -0.095 0.000 0.748 110 L CB -0.678 41.244 42.059 -0.229 0.000 0.891 110 L HN 0.141 nan 8.230 nan 0.000 0.431 111 V N -1.091 118.800 119.914 -0.038 0.000 2.287 111 V HA -0.305 3.812 4.120 -0.004 0.000 0.248 111 V C 2.550 178.621 176.094 -0.039 0.000 1.053 111 V CA 1.730 64.030 62.300 0.001 0.000 1.027 111 V CB -0.626 31.296 31.823 0.165 0.000 0.646 111 V HN 0.374 nan 8.190 nan 0.000 0.447 112 V N -0.306 119.615 119.914 0.012 0.000 2.332 112 V HA -0.235 3.882 4.120 -0.004 0.000 0.248 112 V C 2.420 178.483 176.094 -0.052 0.000 1.055 112 V CA 1.960 64.267 62.300 0.013 0.000 1.038 112 V CB -0.475 31.369 31.823 0.035 0.000 0.651 112 V HN 0.420 nan 8.190 nan 0.000 0.450 113 V N -0.179 119.687 119.914 -0.080 0.000 2.332 113 V HA -0.274 3.844 4.120 -0.004 0.000 0.248 113 V C 2.304 178.312 176.094 -0.144 0.000 1.055 113 V CA 2.034 64.275 62.300 -0.098 0.000 1.038 113 V CB -0.583 31.188 31.823 -0.087 0.000 0.651 113 V HN 0.450 nan 8.190 nan 0.000 0.450 114 L N 0.036 121.089 121.223 -0.283 0.000 2.017 114 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 114 L C 2.786 179.414 176.870 -0.403 0.000 1.073 114 L CA 1.619 56.205 54.840 -0.423 0.000 0.745 114 L CB -0.924 40.522 42.059 -1.022 0.000 0.894 114 L HN 0.363 nan 8.230 nan 0.000 0.432 115 A N 0.092 122.637 122.820 -0.458 0.000 1.865 115 A HA -0.280 4.038 4.320 -0.004 0.000 0.217 115 A C 2.451 180.066 177.584 0.052 0.000 1.191 115 A CA 2.030 54.084 52.037 0.028 0.000 0.623 115 A CB -0.685 18.429 19.000 0.190 0.000 0.826 115 A HN 0.324 nan 8.150 nan 0.000 0.444 116 R N -0.503 119.990 120.500 -0.011 0.000 2.083 116 R HA -0.145 4.193 4.340 -0.004 0.000 0.237 116 R C 1.762 178.020 176.300 -0.070 0.000 1.137 116 R CA 1.762 57.845 56.100 -0.028 0.000 0.951 116 R CB -0.281 29.990 30.300 -0.049 0.000 0.851 116 R HN 0.596 nan 8.270 nan 0.000 0.434 117 N N -0.961 117.670 118.700 -0.115 0.000 2.416 117 N HA -0.077 4.661 4.740 -0.004 0.000 0.177 117 N C 0.600 175.754 175.510 -0.593 0.000 1.036 117 N CA 0.959 53.806 53.050 -0.338 0.000 0.901 117 N CB 0.258 38.513 38.487 -0.388 0.000 0.976 117 N HN 0.191 nan 8.380 nan 0.000 0.444 118 F N -0.229 119.720 119.950 -0.001 0.000 2.767 118 F HA 0.284 4.809 4.527 -0.004 0.000 0.323 118 F C 1.718 177.594 175.800 0.126 0.000 1.091 118 F CA 0.082 58.138 58.000 0.092 0.000 1.192 118 F CB 0.284 39.443 39.000 0.264 0.000 1.056 118 F HN -0.085 nan 8.300 nan 0.000 0.571 119 G N 1.437 110.363 108.800 0.210 0.000 2.614 119 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.303 119 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.303 119 G C 1.330 176.357 174.900 0.212 0.000 1.270 119 G CA 0.512 45.711 45.100 0.164 0.000 0.988 119 G HN 0.178 nan 8.290 nan 0.000 0.551 120 K N 1.081 121.571 120.400 0.149 0.000 2.286 120 K HA -0.119 4.198 4.320 -0.004 0.000 0.203 120 K C 2.376 179.073 176.600 0.161 0.000 1.045 120 K CA 1.838 58.201 56.287 0.127 0.000 0.935 120 K CB -0.242 32.310 32.500 0.087 0.000 0.737 120 K HN 0.728 nan 8.250 nan 0.000 0.460 121 E N -0.219 120.128 120.200 0.244 0.000 2.204 121 E HA -0.132 4.215 4.350 -0.004 0.000 0.194 121 E C 0.311 177.096 176.600 0.308 0.000 0.989 121 E CA 0.230 56.808 56.400 0.297 0.000 0.824 121 E CB -0.090 29.862 29.700 0.420 0.000 0.756 121 E HN 0.084 nan 8.360 nan 0.000 0.477 122 F N 3.215 123.239 119.950 0.124 0.000 2.652 122 F HA 0.038 4.562 4.527 -0.005 0.000 0.352 122 F C 0.436 176.183 175.800 -0.087 0.000 1.259 122 F CA -0.555 57.373 58.000 -0.121 0.000 1.249 122 F CB -0.586 38.373 39.000 -0.068 0.000 1.628 122 F HN -0.226 nan 8.300 nan 0.000 0.654 123 T N 2.655 117.063 114.554 -0.242 0.000 2.856 123 T HA 0.180 4.527 4.350 -0.004 0.000 0.306 123 T C -1.548 172.956 174.700 -0.326 0.000 1.062 123 T CA -1.364 60.617 62.100 -0.198 0.000 1.083 123 T CB 1.004 69.802 68.868 -0.116 0.000 0.984 123 T HN 0.209 nan 8.240 nan 0.000 0.542 124 P HA -0.124 nan 4.420 nan 0.000 0.216 124 P C 1.770 178.952 177.300 -0.196 0.000 1.157 124 P CA 0.576 63.566 63.100 -0.183 0.000 0.880 124 P CB -0.184 31.457 31.700 -0.098 0.000 0.791 125 V N -0.739 119.081 119.914 -0.156 0.000 2.261 125 V HA -0.236 3.882 4.120 -0.004 0.000 0.246 125 V C 2.470 178.466 176.094 -0.163 0.000 1.047 125 V CA 1.709 63.933 62.300 -0.127 0.000 1.015 125 V CB -1.208 30.564 31.823 -0.084 0.000 0.642 125 V HN 0.075 nan 8.190 nan 0.000 0.446 126 L N -0.314 120.776 121.223 -0.223 0.000 2.083 126 L HA -0.228 4.109 4.340 -0.004 0.000 0.209 126 L C 2.694 179.404 176.870 -0.267 0.000 1.083 126 L CA 1.797 56.507 54.840 -0.216 0.000 0.752 126 L CB -0.557 41.323 42.059 -0.298 0.000 0.899 126 L HN 0.450 nan 8.230 nan 0.000 0.433 127 Q N 0.168 119.581 119.800 -0.645 0.000 2.084 127 Q HA -0.246 4.091 4.340 -0.004 0.000 0.202 127 Q C 2.238 178.162 176.000 -0.128 0.000 0.978 127 Q CA 1.853 57.282 55.803 -0.623 0.000 0.844 127 Q CB -0.044 28.273 28.738 -0.701 0.000 0.898 127 Q HN 0.525 nan 8.270 nan 0.000 0.426 128 A N 1.274 124.015 122.820 -0.132 0.000 1.908 128 A HA -0.218 4.099 4.320 -0.004 0.000 0.218 128 A C 1.689 179.253 177.584 -0.033 0.000 1.181 128 A CA 1.907 53.909 52.037 -0.058 0.000 0.627 128 A CB -0.586 18.372 19.000 -0.069 0.000 0.818 128 A HN 0.465 nan 8.150 nan 0.000 0.445 129 D N -1.206 119.156 120.400 -0.063 0.000 2.178 129 D HA -0.064 4.574 4.640 -0.004 0.000 0.202 129 D C 1.483 177.704 176.300 -0.132 0.000 0.974 129 D CA 0.908 54.839 54.000 -0.114 0.000 0.841 129 D CB -0.349 40.346 40.800 -0.175 0.000 0.953 129 D HN 0.498 nan 8.370 nan 0.000 0.478 130 F N 1.271 121.217 119.950 -0.007 0.000 2.325 130 F HA -0.060 4.465 4.527 -0.005 0.000 0.299 130 F C 2.499 178.342 175.800 0.072 0.000 1.090 130 F CA 0.591 58.635 58.000 0.073 0.000 1.392 130 F CB 0.043 39.159 39.000 0.194 0.000 1.053 130 F HN -0.151 nan 8.300 nan 0.000 0.521 131 Q N 0.606 120.524 119.800 0.196 0.000 2.124 131 Q HA -0.183 4.155 4.340 -0.004 0.000 0.202 131 Q C 2.047 178.094 176.000 0.078 0.000 0.977 131 Q CA 1.303 57.184 55.803 0.130 0.000 0.850 131 Q CB -0.392 28.393 28.738 0.079 0.000 0.901 131 Q HN 0.433 nan 8.270 nan 0.000 0.429 132 K N -0.018 120.400 120.400 0.031 0.000 2.057 132 K HA -0.081 4.236 4.320 -0.004 0.000 0.206 132 K C 2.246 178.847 176.600 0.001 0.000 1.050 132 K CA 1.209 57.494 56.287 -0.002 0.000 0.935 132 K CB -0.124 32.353 32.500 -0.037 0.000 0.715 132 K HN -0.039 nan 8.250 nan 0.000 0.439 133 V N 1.450 121.361 119.914 -0.005 0.000 2.255 133 V HA -0.252 3.866 4.120 -0.004 0.000 0.247 133 V C 2.399 178.552 176.094 0.100 0.000 1.051 133 V CA 2.064 64.373 62.300 0.016 0.000 1.018 133 V CB -0.696 31.123 31.823 -0.008 0.000 0.641 133 V HN 0.301 nan 8.190 nan 0.000 0.445 134 V N -0.490 119.539 119.914 0.192 0.000 2.515 134 V HA -0.103 4.015 4.120 -0.004 0.000 0.250 134 V C 2.428 178.584 176.094 0.104 0.000 1.058 134 V CA 1.914 64.355 62.300 0.234 0.000 1.064 134 V CB -1.175 30.805 31.823 0.261 0.000 0.675 134 V HN 0.391 nan 8.190 nan 0.000 0.461 135 A N 1.243 124.105 122.820 0.069 0.000 1.930 135 A HA 0.098 4.416 4.320 -0.004 0.000 0.217 135 A C 2.389 179.967 177.584 -0.010 0.000 1.175 135 A CA 1.797 53.852 52.037 0.031 0.000 0.627 135 A CB -1.468 17.546 19.000 0.023 0.000 0.815 135 A HN 0.721 nan 8.150 nan 0.000 0.443 136 G N -0.454 108.332 108.800 -0.022 0.000 2.421 136 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.216 136 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.216 136 G C 1.521 176.333 174.900 -0.147 0.000 1.171 136 G CA 1.287 46.353 45.100 -0.056 0.000 0.775 136 G HN 0.306 nan 8.290 nan 0.000 0.543 137 V N 1.513 121.280 119.914 -0.244 0.000 2.358 137 V HA -0.104 4.013 4.120 -0.004 0.000 0.246 137 V C 3.331 179.102 176.094 -0.540 0.000 1.047 137 V CA 1.997 63.930 62.300 -0.612 0.000 1.035 137 V CB -0.791 30.553 31.823 -0.798 0.000 0.658 137 V HN 0.483 nan 8.190 nan 0.000 0.452 138 A N 0.318 122.985 122.820 -0.255 0.000 1.902 138 A HA -0.237 4.081 4.320 -0.004 0.000 0.217 138 A C 2.075 179.617 177.584 -0.070 0.000 1.181 138 A CA 2.046 54.007 52.037 -0.127 0.000 0.623 138 A CB -0.663 18.369 19.000 0.054 0.000 0.818 138 A HN 0.586 nan 8.150 nan 0.000 0.443 139 N N 0.392 119.073 118.700 -0.031 0.000 2.120 139 N HA -0.103 4.634 4.740 -0.004 0.000 0.188 139 N C 1.880 177.424 175.510 0.057 0.000 1.024 139 N CA 1.542 54.633 53.050 0.070 0.000 0.852 139 N CB -0.549 37.960 38.487 0.037 0.000 1.003 139 N HN 0.474 nan 8.380 nan 0.000 0.424 140 A N 0.950 123.733 122.820 -0.062 0.000 1.930 140 A HA -0.019 4.299 4.320 -0.004 0.000 0.217 140 A C 2.342 179.878 177.584 -0.081 0.000 1.175 140 A CA 0.836 52.862 52.037 -0.018 0.000 0.627 140 A CB -0.605 18.360 19.000 -0.058 0.000 0.815 140 A HN 0.211 nan 8.150 nan 0.000 0.443 141 L N -1.043 119.980 121.223 -0.334 0.000 2.217 141 L HA -0.071 4.266 4.340 -0.004 0.000 0.211 141 L C 2.727 179.500 176.870 -0.163 0.000 1.107 141 L CA 0.818 55.367 54.840 -0.486 0.000 0.783 141 L CB -0.253 41.035 42.059 -1.286 0.000 0.919 141 L HN 0.404 nan 8.230 nan 0.000 0.442 142 A N -1.668 121.133 122.820 -0.031 0.000 2.208 142 A HA -0.138 4.179 4.320 -0.004 0.000 0.209 142 A C 1.851 179.289 177.584 -0.244 0.000 1.161 142 A CA 0.398 52.434 52.037 -0.000 0.000 0.782 142 A CB -0.805 18.165 19.000 -0.050 0.000 0.816 142 A HN 0.447 nan 8.150 nan 0.000 0.477 143 H N 0.330 119.279 119.070 -0.201 0.000 2.362 143 H HA -0.168 4.386 4.556 -0.004 0.000 0.294 143 H C 1.318 176.615 175.328 -0.052 0.000 1.113 143 H CA 1.600 57.564 56.048 -0.141 0.000 1.253 143 H CB 0.233 30.000 29.762 0.009 0.000 1.363 143 H HN 0.247 nan 8.280 nan 0.000 0.494 144 R N 0.268 120.892 120.500 0.207 0.000 2.328 144 R HA -0.040 4.297 4.340 -0.004 0.000 0.206 144 R C 0.351 176.607 176.300 -0.073 0.000 0.990 144 R CA 0.549 56.673 56.100 0.040 0.000 1.085 144 R CB -0.720 29.515 30.300 -0.108 0.000 0.998 144 R HN 0.663 nan 8.270 nan 0.000 0.484 145 Y N -1.155 119.119 120.300 -0.043 0.000 2.697 145 Y HA 0.151 4.698 4.550 -0.005 0.000 0.268 145 Y C 1.594 177.509 175.900 0.025 0.000 1.092 145 Y CA -0.634 57.462 58.100 -0.007 0.000 1.304 145 Y CB -0.266 38.192 38.460 -0.003 0.000 1.446 145 Y HN 0.087 nan 8.280 nan 0.000 0.491 146 H N 0.000 119.215 119.070 0.241 0.000 2.539 146 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 146 H CA 0.000 56.099 56.048 0.084 0.000 1.023 146 H CB 0.000 29.772 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496