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 3pi8_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 0.000 176.271 176.300 -0.048 0.000 1.140 2 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 2 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 3 L N 1.289 122.477 121.223 -0.058 0.000 2.334 3 L HA 0.661 4.998 4.340 -0.005 0.000 0.273 3 L C -0.120 176.718 176.870 -0.053 0.000 1.013 3 L CA -0.885 53.916 54.840 -0.065 0.000 0.816 3 L CB 1.847 43.851 42.059 -0.091 0.000 1.278 3 L HN 0.798 nan 8.230 nan 0.000 0.431 4 T N -1.375 113.150 114.554 -0.048 0.000 2.788 4 T HA 0.292 4.639 4.350 -0.005 0.000 0.287 4 T C 1.206 175.882 174.700 -0.041 0.000 1.007 4 T CA -0.016 62.061 62.100 -0.039 0.000 1.005 4 T CB 1.347 70.195 68.868 -0.033 0.000 1.012 4 T HN 0.661 nan 8.240 nan 0.000 0.530 5 A N 0.042 122.843 122.820 -0.032 0.000 1.908 5 A HA -0.112 4.205 4.320 -0.005 0.000 0.218 5 A C 2.319 179.887 177.584 -0.027 0.000 1.181 5 A CA 1.800 53.820 52.037 -0.029 0.000 0.627 5 A CB -1.052 17.934 19.000 -0.022 0.000 0.818 5 A HN 1.009 nan 8.150 nan 0.000 0.445 6 E N -0.083 120.102 120.200 -0.025 0.000 2.072 6 E HA -0.203 4.144 4.350 -0.005 0.000 0.191 6 E C 1.878 178.461 176.600 -0.028 0.000 0.985 6 E CA 1.318 57.706 56.400 -0.020 0.000 0.801 6 E CB -0.152 29.538 29.700 -0.017 0.000 0.750 6 E HN 0.756 nan 8.360 nan 0.000 0.452 7 E N 0.477 120.652 120.200 -0.043 0.000 2.077 7 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 7 E C 2.191 178.742 176.600 -0.081 0.000 0.989 7 E CA 1.137 57.497 56.400 -0.066 0.000 0.800 7 E CB 0.054 29.707 29.700 -0.077 0.000 0.746 7 E HN 0.141 nan 8.360 nan 0.000 0.452 8 K N 0.301 120.659 120.400 -0.071 0.000 2.026 8 K HA -0.124 4.193 4.320 -0.005 0.000 0.208 8 K C 2.149 178.725 176.600 -0.040 0.000 1.048 8 K CA 1.173 57.416 56.287 -0.073 0.000 0.929 8 K CB -0.115 32.348 32.500 -0.063 0.000 0.713 8 K HN 0.055 nan 8.250 nan 0.000 0.439 9 A N 1.144 123.954 122.820 -0.017 0.000 1.898 9 A HA -0.085 4.233 4.320 -0.005 0.000 0.216 9 A C 2.306 179.916 177.584 0.043 0.000 1.181 9 A CA 1.777 53.821 52.037 0.012 0.000 0.620 9 A CB -0.642 18.364 19.000 0.010 0.000 0.819 9 A HN 0.346 nan 8.150 nan 0.000 0.442 10 A N -0.816 122.024 122.820 0.033 0.000 1.898 10 A HA 0.023 4.340 4.320 -0.005 0.000 0.216 10 A C 2.247 179.912 177.584 0.135 0.000 1.181 10 A CA 1.638 53.718 52.037 0.071 0.000 0.620 10 A CB -0.922 18.097 19.000 0.032 0.000 0.819 10 A HN 0.377 nan 8.150 nan 0.000 0.442 11 V N -0.224 119.716 119.914 0.043 0.000 2.343 11 V HA -0.213 3.904 4.120 -0.005 0.000 0.247 11 V C 2.778 179.012 176.094 0.233 0.000 1.051 11 V CA 2.594 64.902 62.300 0.012 0.000 1.036 11 V CB -0.793 30.818 31.823 -0.353 0.000 0.654 11 V HN 0.654 nan 8.190 nan 0.000 0.451 12 T N 0.108 114.748 114.554 0.144 0.000 2.701 12 T HA -0.131 4.216 4.350 -0.005 0.000 0.263 12 T C 2.025 176.874 174.700 0.248 0.000 1.040 12 T CA 1.532 63.743 62.100 0.186 0.000 1.147 12 T CB -0.478 68.442 68.868 0.087 0.000 0.865 12 T HN 0.576 nan 8.240 nan 0.000 0.426 13 A N 1.162 124.100 122.820 0.198 0.000 1.883 13 A HA -0.085 4.233 4.320 -0.005 0.000 0.217 13 A C 2.046 179.757 177.584 0.213 0.000 1.186 13 A CA 1.615 53.756 52.037 0.173 0.000 0.624 13 A CB -1.076 18.008 19.000 0.140 0.000 0.822 13 A HN 0.487 nan 8.150 nan 0.000 0.444 14 F N -0.868 119.187 119.950 0.174 0.000 2.134 14 F HA -0.192 4.333 4.527 -0.005 0.000 0.299 14 F C 2.198 178.085 175.800 0.144 0.000 1.097 14 F CA 1.777 59.865 58.000 0.146 0.000 1.264 14 F CB -0.332 38.821 39.000 0.255 0.000 1.001 14 F HN 0.536 nan 8.300 nan 0.000 0.479 15 W N 1.394 122.816 121.300 0.204 0.000 2.392 15 W HA -0.128 4.529 4.660 -0.005 0.000 0.279 15 W C 2.063 178.559 176.519 -0.039 0.000 1.225 15 W CA 1.278 58.695 57.345 0.120 0.000 1.233 15 W CB -0.718 28.924 29.460 0.303 0.000 1.122 15 W HN 0.196 nan 8.180 nan 0.000 0.561 16 G N 0.617 109.437 108.800 0.033 0.000 2.509 16 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.218 16 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.218 16 G C 1.451 176.259 174.900 -0.154 0.000 1.124 16 G CA 0.633 45.709 45.100 -0.040 0.000 0.776 16 G HN 0.228 nan 8.290 nan 0.000 0.547 17 K N -0.351 119.882 120.400 -0.277 0.000 2.314 17 K HA 0.172 4.489 4.320 -0.005 0.000 0.198 17 K C 0.628 177.135 176.600 -0.155 0.000 1.045 17 K CA -0.227 55.936 56.287 -0.208 0.000 0.988 17 K CB 0.462 32.813 32.500 -0.248 0.000 0.783 17 K HN 0.117 nan 8.250 nan 0.000 0.484 18 V N 3.746 123.407 119.914 -0.421 0.000 2.485 18 V HA -0.045 4.072 4.120 -0.005 0.000 0.287 18 V C -0.207 175.689 176.094 -0.331 0.000 1.022 18 V CA -0.139 61.914 62.300 -0.411 0.000 1.067 18 V CB 0.210 31.428 31.823 -1.009 0.000 0.967 18 V HN 0.245 nan 8.190 nan 0.000 0.479 19 K N 5.053 125.334 120.400 -0.199 0.000 2.167 19 K HA 0.257 4.574 4.320 -0.005 0.000 0.275 19 K C 0.518 177.013 176.600 -0.176 0.000 1.103 19 K CA -0.199 55.987 56.287 -0.169 0.000 0.963 19 K CB 0.302 32.720 32.500 -0.136 0.000 1.243 19 K HN 0.274 nan 8.250 nan 0.000 0.407 20 V N 1.940 121.748 119.914 -0.176 0.000 2.287 20 V HA -0.352 3.765 4.120 -0.005 0.000 0.248 20 V C 1.310 177.372 176.094 -0.053 0.000 1.053 20 V CA 2.373 64.599 62.300 -0.124 0.000 1.027 20 V CB -0.553 31.255 31.823 -0.026 0.000 0.646 20 V HN 0.853 nan 8.190 nan 0.000 0.447 21 D N -0.066 120.309 120.400 -0.042 0.000 2.084 21 D HA -0.216 4.421 4.640 -0.005 0.000 0.194 21 D C 1.951 178.226 176.300 -0.041 0.000 0.990 21 D CA 1.517 55.501 54.000 -0.027 0.000 0.826 21 D CB -0.580 40.206 40.800 -0.023 0.000 0.971 21 D HN 0.520 nan 8.370 nan 0.000 0.453 22 E N 0.127 120.289 120.200 -0.064 0.000 2.077 22 E HA -0.098 4.249 4.350 -0.005 0.000 0.193 22 E C 2.264 178.819 176.600 -0.075 0.000 0.989 22 E CA 0.696 57.053 56.400 -0.071 0.000 0.800 22 E CB 0.022 29.667 29.700 -0.092 0.000 0.746 22 E HN 0.098 nan 8.360 nan 0.000 0.452 23 V N 0.598 120.458 119.914 -0.090 0.000 2.515 23 V HA -0.168 3.950 4.120 -0.005 0.000 0.250 23 V C 2.223 178.281 176.094 -0.060 0.000 1.058 23 V CA 1.885 64.130 62.300 -0.092 0.000 1.064 23 V CB -0.651 31.093 31.823 -0.132 0.000 0.675 23 V HN 0.399 nan 8.190 nan 0.000 0.461 24 G N 0.013 108.792 108.800 -0.035 0.000 2.404 24 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.215 24 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.215 24 G C 1.647 176.542 174.900 -0.009 0.000 1.174 24 G CA 0.845 45.941 45.100 -0.006 0.000 0.780 24 G HN 0.558 nan 8.290 nan 0.000 0.537 25 G N 0.344 109.135 108.800 -0.015 0.000 2.440 25 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.218 25 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.218 25 G C 1.553 176.437 174.900 -0.026 0.000 1.154 25 G CA 1.217 46.309 45.100 -0.014 0.000 0.767 25 G HN 0.521 nan 8.290 nan 0.000 0.552 26 E N 0.336 120.513 120.200 -0.039 0.000 2.072 26 E HA -0.030 4.318 4.350 -0.005 0.000 0.191 26 E C 2.810 179.385 176.600 -0.041 0.000 0.985 26 E CA 0.914 57.287 56.400 -0.046 0.000 0.801 26 E CB -0.195 29.468 29.700 -0.061 0.000 0.750 26 E HN 0.344 nan 8.360 nan 0.000 0.452 27 A N 1.461 124.258 122.820 -0.037 0.000 1.873 27 A HA -0.139 4.178 4.320 -0.005 0.000 0.215 27 A C 2.227 179.805 177.584 -0.009 0.000 1.186 27 A CA 0.908 52.929 52.037 -0.026 0.000 0.616 27 A CB -0.698 18.282 19.000 -0.034 0.000 0.823 27 A HN 0.395 nan 8.150 nan 0.000 0.442 28 L N -0.602 120.616 121.223 -0.008 0.000 2.046 28 L HA -0.122 4.215 4.340 -0.005 0.000 0.208 28 L C 2.596 179.434 176.870 -0.053 0.000 1.077 28 L CA 1.643 56.473 54.840 -0.018 0.000 0.747 28 L CB -0.893 41.160 42.059 -0.009 0.000 0.896 28 L HN 0.482 nan 8.230 nan 0.000 0.432 29 G N -0.391 108.382 108.800 -0.045 0.000 2.459 29 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.217 29 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.217 29 G C 1.639 176.506 174.900 -0.054 0.000 1.183 29 G CA 0.651 45.722 45.100 -0.049 0.000 0.776 29 G HN 0.316 nan 8.290 nan 0.000 0.552 30 R N -0.546 119.924 120.500 -0.050 0.000 2.105 30 R HA -0.023 4.314 4.340 -0.005 0.000 0.239 30 R C 2.537 178.794 176.300 -0.072 0.000 1.135 30 R CA 1.139 57.200 56.100 -0.066 0.000 0.967 30 R CB -0.505 29.762 30.300 -0.055 0.000 0.861 30 R HN 0.379 nan 8.270 nan 0.000 0.442 31 L N 1.044 122.259 121.223 -0.013 0.000 2.012 31 L HA -0.177 4.161 4.340 -0.005 0.000 0.210 31 L C 1.902 178.757 176.870 -0.025 0.000 1.073 31 L CA 1.724 56.596 54.840 0.053 0.000 0.748 31 L CB -0.219 41.890 42.059 0.083 0.000 0.891 31 L HN 0.155 nan 8.230 nan 0.000 0.431 32 L N -1.917 119.275 121.223 -0.052 0.000 2.291 32 L HA -0.111 4.227 4.340 -0.005 0.000 0.214 32 L C 2.242 179.059 176.870 -0.088 0.000 1.120 32 L CA 0.464 55.269 54.840 -0.058 0.000 0.799 32 L CB -0.503 41.526 42.059 -0.050 0.000 0.925 32 L HN 0.167 nan 8.230 nan 0.000 0.446 33 V N -0.995 118.855 119.914 -0.107 0.000 2.426 33 V HA -0.122 3.995 4.120 -0.005 0.000 0.242 33 V C 2.312 178.290 176.094 -0.192 0.000 1.036 33 V CA 0.904 63.134 62.300 -0.117 0.000 1.044 33 V CB 0.358 32.123 31.823 -0.097 0.000 0.688 33 V HN 0.126 nan 8.190 nan 0.000 0.462 34 V N -1.298 118.430 119.914 -0.309 0.000 2.453 34 V HA -0.100 4.017 4.120 -0.005 0.000 0.247 34 V C 0.706 176.351 176.094 -0.748 0.000 1.048 34 V CA 1.312 63.276 62.300 -0.560 0.000 1.049 34 V CB -0.520 30.837 31.823 -0.777 0.000 0.672 34 V HN 0.610 nan 8.190 nan 0.000 0.457 35 Y N 0.280 120.367 120.300 -0.355 0.000 2.748 35 Y HA 0.393 4.940 4.550 -0.005 0.000 0.359 35 Y C -1.785 173.571 175.900 -0.907 0.000 1.030 35 Y CA -3.041 54.538 58.100 -0.869 0.000 1.169 35 Y CB 0.461 38.297 38.460 -1.040 0.000 1.127 35 Y HN 0.153 nan 8.280 nan 0.000 0.644 36 P HA -0.144 nan 4.420 nan 0.000 0.226 36 P C 1.177 178.484 177.300 0.011 0.000 1.153 36 P CA 1.135 64.176 63.100 -0.099 0.000 0.777 36 P CB -0.045 31.667 31.700 0.020 0.000 0.794 37 W N 1.263 122.642 121.300 0.131 0.000 2.421 37 W HA -0.106 4.554 4.660 0.000 0.000 0.270 37 W C 1.614 178.227 176.519 0.157 0.000 1.233 37 W CA 1.666 59.072 57.345 0.101 0.000 1.226 37 W CB -2.443 27.068 29.460 0.085 0.000 1.121 37 W HN -0.065 nan 8.180 nan 0.000 0.579 38 T N -1.407 113.054 114.554 -0.156 0.000 2.929 38 T HA -0.216 4.131 4.350 -0.005 0.000 0.271 38 T C 1.538 176.455 174.700 0.363 0.000 1.085 38 T CA 1.628 63.850 62.100 0.204 0.000 1.125 38 T CB -0.626 68.269 68.868 0.046 0.000 0.874 38 T HN 0.488 nan 8.240 nan 0.000 0.494 39 Q N 0.515 120.437 119.800 0.203 0.000 2.226 39 Q HA -0.063 4.274 4.340 -0.005 0.000 0.204 39 Q C 2.501 178.579 176.000 0.131 0.000 0.975 39 Q CA 1.108 57.039 55.803 0.213 0.000 0.866 39 Q CB -0.280 28.524 28.738 0.110 0.000 0.915 39 Q HN 0.576 nan 8.270 nan 0.000 0.440 40 R N 0.376 120.887 120.500 0.020 0.000 2.105 40 R HA -0.160 4.177 4.340 -0.005 0.000 0.239 40 R C 1.562 177.681 176.300 -0.303 0.000 1.135 40 R CA 1.357 57.356 56.100 -0.167 0.000 0.967 40 R CB -0.155 29.971 30.300 -0.289 0.000 0.861 40 R HN 0.232 nan 8.270 nan 0.000 0.442 41 F N -0.802 119.015 119.950 -0.221 0.000 2.451 41 F HA -0.063 4.460 4.527 -0.006 0.000 0.299 41 F C 0.749 175.994 175.800 -0.925 0.000 1.101 41 F CA 0.628 58.294 58.000 -0.557 0.000 1.436 41 F CB 0.188 38.761 39.000 -0.711 0.000 1.074 41 F HN -0.022 nan 8.300 nan 0.000 0.553 42 F N -0.737 119.123 119.950 -0.151 0.000 2.791 42 F HA 0.216 4.740 4.527 -0.005 0.000 0.308 42 F C 1.417 177.092 175.800 -0.208 0.000 1.138 42 F CA -0.821 56.896 58.000 -0.472 0.000 1.294 42 F CB -0.789 37.767 39.000 -0.740 0.000 0.975 42 F HN -0.101 nan 8.300 nan 0.000 0.512 43 E N 0.717 120.909 120.200 -0.013 0.000 2.136 43 E HA -0.288 4.059 4.350 -0.005 0.000 0.208 43 E C 2.105 178.770 176.600 0.108 0.000 1.035 43 E CA 2.186 58.607 56.400 0.035 0.000 0.838 43 E CB -0.086 29.608 29.700 -0.011 0.000 0.748 43 E HN 0.418 nan 8.360 nan 0.000 0.459 44 S N -0.417 115.370 115.700 0.145 0.000 2.607 44 S HA -0.011 4.457 4.470 -0.005 0.000 0.224 44 S C 1.357 176.180 174.600 0.371 0.000 0.969 44 S CA 0.003 58.332 58.200 0.214 0.000 0.927 44 S CB -0.086 63.229 63.200 0.192 0.000 0.772 44 S HN 0.091 nan 8.310 nan 0.000 0.533 45 F N 2.744 122.751 119.950 0.095 0.000 2.661 45 F HA 0.373 4.897 4.527 -0.004 0.000 0.298 45 F C 1.936 177.767 175.800 0.051 0.000 1.137 45 F CA -0.214 57.834 58.000 0.080 0.000 1.454 45 F CB -0.669 38.393 39.000 0.103 0.000 1.103 45 F HN 0.523 nan 8.300 nan 0.000 0.577 46 G N -0.181 108.751 108.800 0.221 0.000 2.443 46 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.209 46 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.209 46 G C -0.887 174.076 174.900 0.105 0.000 1.176 46 G CA -0.392 44.782 45.100 0.123 0.000 1.074 46 G HN 0.129 nan 8.290 nan 0.000 0.577 47 D N 1.186 121.630 120.400 0.073 0.000 2.382 47 D HA 0.443 5.080 4.640 -0.005 0.000 0.259 47 D C 1.140 177.477 176.300 0.062 0.000 1.224 47 D CA 0.323 54.357 54.000 0.056 0.000 0.894 47 D CB 0.150 40.971 40.800 0.036 0.000 1.127 47 D HN 0.499 nan 8.370 nan 0.000 0.487 48 L N 2.909 124.167 121.223 0.058 0.000 3.358 48 L HA 0.087 4.425 4.340 -0.005 0.000 0.301 48 L C 1.723 178.614 176.870 0.035 0.000 1.276 48 L CA -0.162 54.710 54.840 0.053 0.000 1.028 48 L CB 0.250 42.352 42.059 0.072 0.000 1.421 48 L HN 0.348 nan 8.230 nan 0.000 0.604 49 S N -1.447 114.271 115.700 0.029 0.000 2.436 49 S HA 0.002 4.469 4.470 -0.005 0.000 0.228 49 S C 1.029 175.637 174.600 0.014 0.000 1.014 49 S CA 0.727 58.941 58.200 0.022 0.000 0.950 49 S CB -0.329 62.884 63.200 0.021 0.000 0.784 49 S HN 0.465 nan 8.310 nan 0.000 0.504 50 T N -3.241 111.318 114.554 0.010 0.000 2.901 50 T HA 0.825 5.173 4.350 -0.005 0.000 0.293 50 T C 1.069 175.766 174.700 -0.005 0.000 1.084 50 T CA -0.405 61.695 62.100 0.001 0.000 1.008 50 T CB 1.432 70.300 68.868 0.000 0.000 1.170 50 T HN 0.123 nan 8.240 nan 0.000 0.509 51 A N 0.948 123.760 122.820 -0.013 0.000 1.883 51 A HA -0.095 4.222 4.320 -0.005 0.000 0.217 51 A C 1.946 179.519 177.584 -0.019 0.000 1.186 51 A CA 2.075 54.098 52.037 -0.023 0.000 0.624 51 A CB -1.228 17.754 19.000 -0.030 0.000 0.822 51 A HN 0.904 nan 8.150 nan 0.000 0.444 52 D N -0.211 120.180 120.400 -0.015 0.000 2.123 52 D HA -0.070 4.567 4.640 -0.005 0.000 0.196 52 D C 2.264 178.559 176.300 -0.009 0.000 0.992 52 D CA 1.574 55.565 54.000 -0.014 0.000 0.833 52 D CB -0.413 40.380 40.800 -0.012 0.000 0.954 52 D HN 0.410 nan 8.370 nan 0.000 0.455 53 A N 0.328 123.147 122.820 -0.002 0.000 1.933 53 A HA -0.143 4.174 4.320 -0.005 0.000 0.218 53 A C 2.539 180.129 177.584 0.010 0.000 1.175 53 A CA 1.307 53.347 52.037 0.005 0.000 0.628 53 A CB -0.686 18.322 19.000 0.012 0.000 0.814 53 A HN 0.159 nan 8.150 nan 0.000 0.444 54 V N -0.072 119.846 119.914 0.006 0.000 2.270 54 V HA -0.267 3.850 4.120 -0.005 0.000 0.245 54 V C 2.669 178.761 176.094 -0.003 0.000 1.043 54 V CA 2.008 64.311 62.300 0.006 0.000 1.014 54 V CB -0.645 31.173 31.823 -0.008 0.000 0.645 54 V HN 0.500 nan 8.190 nan 0.000 0.447 55 M N 0.356 119.947 119.600 -0.015 0.000 2.159 55 M HA -0.095 4.382 4.480 -0.005 0.000 0.263 55 M C 1.631 177.921 176.300 -0.017 0.000 1.063 55 M CA 1.458 56.745 55.300 -0.021 0.000 1.110 55 M CB -1.404 31.179 32.600 -0.028 0.000 1.374 55 M HN 0.405 nan 8.290 nan 0.000 0.411 56 N N 0.398 119.091 118.700 -0.013 0.000 2.336 56 N HA -0.006 4.731 4.740 -0.005 0.000 0.189 56 N C 0.341 175.845 175.510 -0.011 0.000 1.113 56 N CA -0.000 53.042 53.050 -0.014 0.000 0.858 56 N CB -0.142 38.337 38.487 -0.014 0.000 0.970 56 N HN 0.361 nan 8.380 nan 0.000 0.471 57 N N 2.623 121.323 118.700 -0.001 0.000 2.440 57 N HA 0.012 4.749 4.740 -0.005 0.000 0.265 57 N C -1.681 173.815 175.510 -0.024 0.000 1.239 57 N CA -1.070 51.982 53.050 0.003 0.000 0.909 57 N CB 1.606 40.120 38.487 0.043 0.000 1.066 57 N HN -0.036 nan 8.380 nan 0.000 0.474 58 P HA -0.098 nan 4.420 nan 0.000 0.216 58 P C 0.782 178.009 177.300 -0.123 0.000 1.150 58 P CA 1.558 64.616 63.100 -0.071 0.000 0.837 58 P CB 0.359 32.016 31.700 -0.071 0.000 0.786 59 K N -0.782 119.479 120.400 -0.232 0.000 2.103 59 K HA -0.032 4.285 4.320 -0.005 0.000 0.204 59 K C 1.941 178.329 176.600 -0.352 0.000 1.052 59 K CA 0.841 56.810 56.287 -0.531 0.000 0.945 59 K CB -0.663 31.162 32.500 -1.125 0.000 0.722 59 K HN -0.043 nan 8.250 nan 0.000 0.443 60 V N 1.891 121.789 119.914 -0.027 0.000 2.343 60 V HA -0.282 3.835 4.120 -0.005 0.000 0.247 60 V C 1.930 178.074 176.094 0.083 0.000 1.051 60 V CA 1.790 64.180 62.300 0.150 0.000 1.036 60 V CB -0.338 31.534 31.823 0.082 0.000 0.654 60 V HN 0.283 nan 8.190 nan 0.000 0.451 61 K N 0.332 120.743 120.400 0.019 0.000 2.057 61 K HA -0.048 4.269 4.320 -0.005 0.000 0.206 61 K C 2.319 178.932 176.600 0.022 0.000 1.050 61 K CA 1.387 57.679 56.287 0.010 0.000 0.935 61 K CB -0.466 32.026 32.500 -0.014 0.000 0.715 61 K HN 0.448 nan 8.250 nan 0.000 0.439 62 A N 0.860 123.685 122.820 0.010 0.000 1.933 62 A HA -0.232 4.085 4.320 -0.005 0.000 0.218 62 A C 1.968 179.609 177.584 0.095 0.000 1.175 62 A CA 1.861 53.913 52.037 0.024 0.000 0.628 62 A CB -0.676 18.313 19.000 -0.018 0.000 0.814 62 A HN 0.371 nan 8.150 nan 0.000 0.444 63 H N -0.747 118.353 119.070 0.050 0.000 2.403 63 H HA 0.095 4.648 4.556 -0.005 0.000 0.298 63 H C 2.177 177.583 175.328 0.130 0.000 1.059 63 H CA 1.487 57.626 56.048 0.152 0.000 1.363 63 H CB -0.469 29.495 29.762 0.336 0.000 1.410 63 H HN 0.339 nan 8.280 nan 0.000 0.528 64 G N 1.057 109.905 108.800 0.081 0.000 2.442 64 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.219 64 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.219 64 G C 1.783 176.686 174.900 0.005 0.000 1.141 64 G CA 0.657 45.768 45.100 0.018 0.000 0.763 64 G HN 0.259 nan 8.290 nan 0.000 0.554 65 K N 0.861 121.269 120.400 0.013 0.000 2.020 65 K HA -0.110 4.208 4.320 -0.005 0.000 0.212 65 K C 2.523 179.141 176.600 0.030 0.000 1.050 65 K CA 1.493 57.793 56.287 0.023 0.000 0.929 65 K CB -0.330 32.183 32.500 0.022 0.000 0.714 65 K HN 0.293 nan 8.250 nan 0.000 0.443 66 K N 0.245 120.641 120.400 -0.006 0.000 2.097 66 K HA -0.089 4.228 4.320 -0.005 0.000 0.206 66 K C 2.144 178.750 176.600 0.010 0.000 1.049 66 K CA 1.133 57.417 56.287 -0.006 0.000 0.933 66 K CB -0.123 32.357 32.500 -0.033 0.000 0.717 66 K HN -0.048 nan 8.250 nan 0.000 0.442 67 V N 1.914 121.802 119.914 -0.044 0.000 2.261 67 V HA -0.242 3.875 4.120 -0.005 0.000 0.246 67 V C 2.246 178.456 176.094 0.194 0.000 1.047 67 V CA 1.478 63.818 62.300 0.065 0.000 1.015 67 V CB -0.352 31.496 31.823 0.042 0.000 0.642 67 V HN 0.326 nan 8.190 nan 0.000 0.446 68 L N -0.288 121.038 121.223 0.172 0.000 2.217 68 L HA -0.110 4.228 4.340 -0.005 0.000 0.211 68 L C 2.247 179.326 176.870 0.348 0.000 1.107 68 L CA 1.731 56.739 54.840 0.281 0.000 0.783 68 L CB -1.211 40.960 42.059 0.188 0.000 0.919 68 L HN 0.410 nan 8.230 nan 0.000 0.442 69 D N -0.601 119.933 120.400 0.223 0.000 2.144 69 D HA -0.144 4.493 4.640 -0.005 0.000 0.199 69 D C 2.324 178.740 176.300 0.194 0.000 0.984 69 D CA 1.552 55.671 54.000 0.198 0.000 0.834 69 D CB 0.193 41.065 40.800 0.118 0.000 0.955 69 D HN 0.331 nan 8.370 nan 0.000 0.465 70 S N -0.456 115.358 115.700 0.190 0.000 2.402 70 S HA -0.144 4.323 4.470 -0.005 0.000 0.229 70 S C 2.067 176.804 174.600 0.229 0.000 1.021 70 S CA 0.348 58.636 58.200 0.147 0.000 0.974 70 S CB -0.660 62.653 63.200 0.189 0.000 0.800 70 S HN 0.175 nan 8.310 nan 0.000 0.484 71 F N 2.454 122.543 119.950 0.231 0.000 2.146 71 F HA 0.007 4.531 4.527 -0.005 0.000 0.298 71 F C 2.710 178.548 175.800 0.065 0.000 1.096 71 F CA 1.554 59.682 58.000 0.214 0.000 1.275 71 F CB -0.577 38.544 39.000 0.201 0.000 1.008 71 F HN 0.190 nan 8.300 nan 0.000 0.480 72 S N -0.043 115.896 115.700 0.398 0.000 2.383 72 S HA -0.261 4.207 4.470 -0.005 0.000 0.229 72 S C 1.744 176.405 174.600 0.102 0.000 1.030 72 S CA 1.526 59.918 58.200 0.320 0.000 1.002 72 S CB -0.627 62.897 63.200 0.540 0.000 0.829 72 S HN 0.492 nan 8.310 nan 0.000 0.467 73 N N 1.286 120.027 118.700 0.068 0.000 2.142 73 N HA -0.047 4.691 4.740 -0.005 0.000 0.186 73 N C 1.802 177.288 175.510 -0.040 0.000 1.023 73 N CA 1.558 54.612 53.050 0.006 0.000 0.852 73 N CB -0.784 37.654 38.487 -0.081 0.000 0.998 73 N HN 0.309 nan 8.380 nan 0.000 0.424 74 G N 0.424 109.123 108.800 -0.168 0.000 2.469 74 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.220 74 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.220 74 G C 1.386 176.191 174.900 -0.158 0.000 1.136 74 G CA 0.871 45.882 45.100 -0.148 0.000 0.759 74 G HN 0.247 nan 8.290 nan 0.000 0.562 75 M N 0.312 119.762 119.600 -0.251 0.000 2.279 75 M HA 0.007 4.484 4.480 -0.005 0.000 0.264 75 M C 2.145 178.345 176.300 -0.166 0.000 1.062 75 M CA 1.101 56.231 55.300 -0.283 0.000 1.099 75 M CB -0.595 31.713 32.600 -0.486 0.000 1.394 75 M HN 0.237 nan 8.290 nan 0.000 0.426 76 K N -1.051 119.280 120.400 -0.116 0.000 2.459 76 K HA -0.004 4.313 4.320 -0.005 0.000 0.193 76 K C 0.395 176.733 176.600 -0.437 0.000 1.030 76 K CA 0.573 56.730 56.287 -0.215 0.000 1.026 76 K CB 0.235 32.620 32.500 -0.192 0.000 0.809 76 K HN 0.425 nan 8.250 nan 0.000 0.504 77 H N 0.115 119.115 119.070 -0.117 0.000 2.674 77 H HA 0.148 4.701 4.556 -0.005 0.000 0.235 77 H C 0.669 175.936 175.328 -0.100 0.000 1.330 77 H CA -0.127 55.857 56.048 -0.107 0.000 1.052 77 H CB 0.396 30.080 29.762 -0.129 0.000 1.954 77 H HN 0.023 nan 8.280 nan 0.000 0.566 78 L N 0.630 121.825 121.223 -0.047 0.000 2.275 78 L HA -0.158 4.180 4.340 -0.005 0.000 0.215 78 L C 2.173 179.018 176.870 -0.041 0.000 1.119 78 L CA 1.184 55.985 54.840 -0.065 0.000 0.790 78 L CB -0.029 41.965 42.059 -0.107 0.000 0.919 78 L HN 0.355 nan 8.230 nan 0.000 0.443 79 D N -1.310 119.073 120.400 -0.028 0.000 2.317 79 D HA -0.161 4.476 4.640 -0.005 0.000 0.211 79 D C 0.575 176.871 176.300 -0.007 0.000 0.966 79 D CA 0.676 54.663 54.000 -0.020 0.000 0.876 79 D CB -0.044 40.743 40.800 -0.022 0.000 0.927 79 D HN 0.222 nan 8.370 nan 0.000 0.519 80 D N -0.354 120.052 120.400 0.011 0.000 2.849 80 D HA 0.162 4.799 4.640 -0.005 0.000 0.314 80 D C 1.200 177.499 176.300 -0.001 0.000 1.210 80 D CA -0.345 53.655 54.000 -0.001 0.000 0.756 80 D CB -0.056 40.742 40.800 -0.003 0.000 1.222 80 D HN -0.048 nan 8.370 nan 0.000 0.521 81 L N 0.530 121.767 121.223 0.023 0.000 2.083 81 L HA -0.081 4.256 4.340 -0.005 0.000 0.209 81 L C 2.517 179.466 176.870 0.131 0.000 1.083 81 L CA 0.850 55.756 54.840 0.109 0.000 0.752 81 L CB -0.218 41.888 42.059 0.078 0.000 0.899 81 L HN 0.258 nan 8.230 nan 0.000 0.433 82 K N 0.653 121.059 120.400 0.011 0.000 2.009 82 K HA -0.187 4.130 4.320 -0.005 0.000 0.210 82 K C 1.989 178.538 176.600 -0.085 0.000 1.049 82 K CA 1.815 58.058 56.287 -0.074 0.000 0.929 82 K CB -0.377 32.004 32.500 -0.198 0.000 0.714 82 K HN 0.329 nan 8.250 nan 0.000 0.440 83 G N -0.054 108.689 108.800 -0.096 0.000 2.408 83 G HA2 -0.183 3.775 3.960 -0.005 0.000 0.217 83 G HA3 -0.183 3.775 3.960 -0.005 0.000 0.217 83 G C 1.399 176.204 174.900 -0.158 0.000 1.150 83 G CA 1.210 46.242 45.100 -0.114 0.000 0.776 83 G HN 0.376 nan 8.290 nan 0.000 0.542 84 T N 0.626 115.060 114.554 -0.201 0.000 2.821 84 T HA -0.028 4.319 4.350 -0.005 0.000 0.267 84 T C 1.411 175.806 174.700 -0.509 0.000 1.046 84 T CA 0.740 62.590 62.100 -0.416 0.000 1.139 84 T CB -0.230 68.341 68.868 -0.496 0.000 0.871 84 T HN 0.263 nan 8.240 nan 0.000 0.454 85 F N 0.399 120.256 119.950 -0.155 0.000 2.639 85 F HA 0.545 5.069 4.527 -0.004 0.000 0.302 85 F C 1.918 177.653 175.800 -0.107 0.000 1.097 85 F CA -0.739 57.179 58.000 -0.138 0.000 1.294 85 F CB -0.300 38.596 39.000 -0.173 0.000 1.027 85 F HN 0.060 nan 8.300 nan 0.000 0.550 86 A N 0.565 123.389 122.820 0.007 0.000 1.883 86 A HA -0.161 4.156 4.320 -0.005 0.000 0.217 86 A C 2.479 180.074 177.584 0.018 0.000 1.186 86 A CA 2.086 54.121 52.037 -0.003 0.000 0.624 86 A CB -0.984 17.989 19.000 -0.045 0.000 0.822 86 A HN 0.331 nan 8.150 nan 0.000 0.444 87 A N -0.580 122.241 122.820 0.002 0.000 1.898 87 A HA 0.033 4.350 4.320 -0.005 0.000 0.216 87 A C 2.154 179.780 177.584 0.070 0.000 1.181 87 A CA 1.429 53.477 52.037 0.019 0.000 0.620 87 A CB -0.532 18.464 19.000 -0.005 0.000 0.819 87 A HN 0.469 nan 8.150 nan 0.000 0.442 88 L N -0.899 120.391 121.223 0.111 0.000 2.156 88 L HA -0.101 4.236 4.340 -0.005 0.000 0.208 88 L C 2.847 179.863 176.870 0.242 0.000 1.095 88 L CA 1.207 56.182 54.840 0.225 0.000 0.770 88 L CB -0.364 41.852 42.059 0.261 0.000 0.914 88 L HN 0.473 nan 8.230 nan 0.000 0.439 89 S N -0.157 115.610 115.700 0.112 0.000 2.356 89 S HA -0.262 4.205 4.470 -0.005 0.000 0.223 89 S C 1.977 176.655 174.600 0.130 0.000 1.032 89 S CA 1.719 59.968 58.200 0.082 0.000 1.005 89 S CB -0.092 63.147 63.200 0.066 0.000 0.867 89 S HN 0.458 nan 8.310 nan 0.000 0.449 90 E N -0.133 120.121 120.200 0.090 0.000 2.106 90 E HA -0.153 4.195 4.350 -0.005 0.000 0.192 90 E C 2.113 178.741 176.600 0.046 0.000 0.984 90 E CA 1.196 57.627 56.400 0.053 0.000 0.806 90 E CB -0.221 29.495 29.700 0.028 0.000 0.750 90 E HN 0.482 nan 8.360 nan 0.000 0.458 91 L N 0.616 121.880 121.223 0.069 0.000 1.976 91 L HA -0.187 4.150 4.340 -0.005 0.000 0.209 91 L C 2.017 178.874 176.870 -0.022 0.000 1.071 91 L CA 2.173 57.015 54.840 0.003 0.000 0.746 91 L CB -0.635 41.414 42.059 -0.017 0.000 0.890 91 L HN 0.166 nan 8.230 nan 0.000 0.432 92 H N -1.916 117.193 119.070 0.065 0.000 2.456 92 H HA -0.151 4.402 4.556 -0.005 0.000 0.296 92 H C 2.258 177.668 175.328 0.136 0.000 1.079 92 H CA 1.584 57.708 56.048 0.127 0.000 1.322 92 H CB -0.507 29.415 29.762 0.268 0.000 1.388 92 H HN 0.570 nan 8.280 nan 0.000 0.538 93 C N 0.222 119.655 119.300 0.223 0.000 2.961 93 C HA -0.066 4.391 4.460 -0.005 0.000 0.287 93 C C 2.329 177.231 174.990 -0.146 0.000 1.310 93 C CA 0.766 59.844 59.018 0.100 0.000 1.709 93 C CB -0.415 27.323 27.740 -0.003 0.000 2.163 93 C HN 0.495 nan 8.230 nan 0.000 0.517 94 D N 0.436 120.751 120.400 -0.141 0.000 2.117 94 D HA -0.099 4.538 4.640 -0.005 0.000 0.197 94 D C 2.201 178.301 176.300 -0.333 0.000 0.987 94 D CA 1.453 55.344 54.000 -0.182 0.000 0.829 94 D CB -0.267 40.485 40.800 -0.080 0.000 0.961 94 D HN 0.602 nan 8.370 nan 0.000 0.460 95 K N -0.810 119.428 120.400 -0.270 0.000 2.276 95 K HA 0.247 4.564 4.320 -0.005 0.000 0.198 95 K C 1.855 178.303 176.600 -0.253 0.000 1.052 95 K CA 0.158 56.312 56.287 -0.220 0.000 0.984 95 K CB 0.626 33.065 32.500 -0.102 0.000 0.836 95 K HN 0.043 nan 8.250 nan 0.000 0.490 96 L N -0.365 120.710 121.223 -0.246 0.000 2.575 96 L HA 0.161 4.498 4.340 -0.005 0.000 0.228 96 L C -0.266 176.681 176.870 0.130 0.000 1.075 96 L CA -0.120 54.688 54.840 -0.055 0.000 0.867 96 L CB 0.016 42.019 42.059 -0.094 0.000 1.097 96 L HN 0.303 nan 8.230 nan 0.000 0.485 97 H N -0.389 118.788 119.070 0.179 0.000 2.713 97 H HA -0.110 4.444 4.556 -0.004 0.000 0.311 97 H C -0.183 175.312 175.328 0.278 0.000 1.175 97 H CA 0.158 56.338 56.048 0.221 0.000 1.143 97 H CB -2.060 27.809 29.762 0.178 0.000 1.434 97 H HN 0.048 nan 8.280 nan 0.000 0.418 98 V N 1.077 121.103 119.914 0.188 0.000 2.455 98 V HA 0.012 4.129 4.120 -0.005 0.000 0.273 98 V C 1.104 177.120 176.094 -0.131 0.000 1.045 98 V CA -0.195 62.027 62.300 -0.130 0.000 0.976 98 V CB 1.353 32.952 31.823 -0.373 0.000 0.993 98 V HN 0.345 nan 8.190 nan 0.000 0.475 99 D N 7.331 127.666 120.400 -0.109 0.000 2.455 99 D HA 0.102 4.739 4.640 -0.005 0.000 0.241 99 D C -1.191 174.718 176.300 -0.653 0.000 1.138 99 D CA -0.979 52.866 54.000 -0.259 0.000 0.877 99 D CB 1.307 42.031 40.800 -0.126 0.000 1.187 99 D HN 0.297 nan 8.370 nan 0.000 0.451 100 P HA -0.182 nan 4.420 nan 0.000 0.219 100 P C 0.977 177.960 177.300 -0.527 0.000 1.146 100 P CA 0.815 63.399 63.100 -0.860 0.000 0.808 100 P CB 0.242 31.593 31.700 -0.582 0.000 0.779 101 E N 0.725 120.717 120.200 -0.347 0.000 2.171 101 E HA -0.191 4.157 4.350 -0.005 0.000 0.197 101 E C 1.771 178.262 176.600 -0.182 0.000 0.997 101 E CA 1.331 57.617 56.400 -0.190 0.000 0.810 101 E CB -0.933 28.688 29.700 -0.131 0.000 0.738 101 E HN 0.154 nan 8.360 nan 0.000 0.467 102 N N -0.409 118.127 118.700 -0.272 0.000 2.309 102 N HA -0.127 4.610 4.740 -0.005 0.000 0.182 102 N C 1.371 176.810 175.510 -0.119 0.000 1.018 102 N CA 0.892 53.829 53.050 -0.189 0.000 0.876 102 N CB -0.282 38.102 38.487 -0.171 0.000 0.972 102 N HN 0.232 nan 8.380 nan 0.000 0.434 103 F N 1.737 121.640 119.950 -0.080 0.000 2.186 103 F HA -0.029 4.496 4.527 -0.003 0.000 0.299 103 F C 2.234 178.001 175.800 -0.055 0.000 1.090 103 F CA 0.708 58.655 58.000 -0.088 0.000 1.307 103 F CB -0.605 38.318 39.000 -0.129 0.000 1.019 103 F HN -0.037 nan 8.300 nan 0.000 0.489 104 K N 0.264 120.730 120.400 0.111 0.000 2.097 104 K HA -0.082 4.235 4.320 -0.005 0.000 0.205 104 K C 2.075 178.692 176.600 0.027 0.000 1.050 104 K CA 1.065 57.389 56.287 0.062 0.000 0.938 104 K CB -0.411 32.105 32.500 0.026 0.000 0.718 104 K HN 0.238 nan 8.250 nan 0.000 0.442 105 L N 0.506 121.701 121.223 -0.046 0.000 2.046 105 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 105 L C 2.352 179.232 176.870 0.016 0.000 1.077 105 L CA 0.548 55.309 54.840 -0.131 0.000 0.747 105 L CB -0.439 41.328 42.059 -0.486 0.000 0.896 105 L HN 0.165 nan 8.230 nan 0.000 0.432 106 L N 0.434 121.687 121.223 0.050 0.000 2.056 106 L HA -0.039 4.298 4.340 -0.005 0.000 0.207 106 L C 2.386 179.303 176.870 0.078 0.000 1.078 106 L CA 2.082 56.976 54.840 0.090 0.000 0.749 106 L CB -1.241 40.889 42.059 0.117 0.000 0.901 106 L HN 0.133 nan 8.230 nan 0.000 0.433 107 G N -0.710 108.147 108.800 0.095 0.000 2.469 107 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.219 107 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.219 107 G C 1.440 176.395 174.900 0.092 0.000 1.150 107 G CA 1.173 46.336 45.100 0.105 0.000 0.763 107 G HN 0.594 nan 8.290 nan 0.000 0.561 108 N N -0.281 118.478 118.700 0.097 0.000 2.142 108 N HA -0.063 4.674 4.740 -0.005 0.000 0.186 108 N C 2.200 177.771 175.510 0.101 0.000 1.023 108 N CA 0.807 53.922 53.050 0.108 0.000 0.852 108 N CB -0.052 38.504 38.487 0.114 0.000 0.998 108 N HN 0.167 nan 8.380 nan 0.000 0.424 109 V N 1.441 121.421 119.914 0.109 0.000 2.343 109 V HA -0.191 3.926 4.120 -0.005 0.000 0.247 109 V C 2.198 178.300 176.094 0.013 0.000 1.051 109 V CA 1.178 63.527 62.300 0.082 0.000 1.036 109 V CB -0.472 31.416 31.823 0.109 0.000 0.654 109 V HN 0.311 nan 8.190 nan 0.000 0.451 110 L N 0.051 121.266 121.223 -0.013 0.000 2.012 110 L HA -0.132 4.205 4.340 -0.005 0.000 0.210 110 L C 2.369 179.175 176.870 -0.106 0.000 1.073 110 L CA 1.936 56.723 54.840 -0.088 0.000 0.748 110 L CB -0.634 41.314 42.059 -0.184 0.000 0.891 110 L HN 0.131 nan 8.230 nan 0.000 0.431 111 V N -1.025 118.872 119.914 -0.028 0.000 2.287 111 V HA -0.301 3.816 4.120 -0.005 0.000 0.248 111 V C 2.542 178.609 176.094 -0.045 0.000 1.053 111 V CA 1.757 64.063 62.300 0.009 0.000 1.027 111 V CB -0.601 31.336 31.823 0.190 0.000 0.646 111 V HN 0.375 nan 8.190 nan 0.000 0.447 112 V N -0.346 119.574 119.914 0.009 0.000 2.407 112 V HA -0.218 3.899 4.120 -0.005 0.000 0.248 112 V C 2.386 178.445 176.094 -0.059 0.000 1.055 112 V CA 1.827 64.131 62.300 0.007 0.000 1.049 112 V CB -0.402 31.438 31.823 0.029 0.000 0.662 112 V HN 0.422 nan 8.190 nan 0.000 0.455 113 V N -0.255 119.606 119.914 -0.089 0.000 2.358 113 V HA -0.234 3.884 4.120 -0.005 0.000 0.246 113 V C 2.281 178.285 176.094 -0.149 0.000 1.047 113 V CA 1.846 64.083 62.300 -0.105 0.000 1.035 113 V CB -0.515 31.252 31.823 -0.094 0.000 0.658 113 V HN 0.445 nan 8.190 nan 0.000 0.452 114 L N 0.118 121.169 121.223 -0.287 0.000 2.083 114 L HA -0.160 4.177 4.340 -0.005 0.000 0.209 114 L C 2.758 179.381 176.870 -0.412 0.000 1.083 114 L CA 1.514 56.102 54.840 -0.419 0.000 0.752 114 L CB -0.858 40.607 42.059 -0.989 0.000 0.899 114 L HN 0.362 nan 8.230 nan 0.000 0.433 115 A N 0.092 122.644 122.820 -0.446 0.000 1.883 115 A HA -0.259 4.058 4.320 -0.005 0.000 0.217 115 A C 2.470 180.082 177.584 0.045 0.000 1.186 115 A CA 1.882 53.916 52.037 -0.006 0.000 0.624 115 A CB -0.608 18.486 19.000 0.157 0.000 0.822 115 A HN 0.323 nan 8.150 nan 0.000 0.444 116 R N -0.349 120.142 120.500 -0.015 0.000 2.081 116 R HA -0.111 4.226 4.340 -0.005 0.000 0.235 116 R C 1.842 178.107 176.300 -0.058 0.000 1.131 116 R CA 1.605 57.691 56.100 -0.024 0.000 0.960 116 R CB -0.317 29.956 30.300 -0.044 0.000 0.856 116 R HN 0.620 nan 8.270 nan 0.000 0.436 117 N N -0.728 117.915 118.700 -0.095 0.000 2.331 117 N HA -0.110 4.627 4.740 -0.005 0.000 0.180 117 N C 0.825 176.078 175.510 -0.427 0.000 1.019 117 N CA 1.063 53.953 53.050 -0.267 0.000 0.881 117 N CB 0.126 38.415 38.487 -0.331 0.000 0.972 117 N HN 0.190 nan 8.380 nan 0.000 0.435 118 F N 0.130 120.070 119.950 -0.016 0.000 2.706 118 F HA 0.274 4.798 4.527 -0.005 0.000 0.308 118 F C 1.762 177.631 175.800 0.115 0.000 1.095 118 F CA 0.103 58.150 58.000 0.079 0.000 1.244 118 F CB 0.309 39.451 39.000 0.237 0.000 1.063 118 F HN -0.047 nan 8.300 nan 0.000 0.582 119 G N 1.325 110.246 108.800 0.201 0.000 2.596 119 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.295 119 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.295 119 G C 1.228 176.249 174.900 0.202 0.000 1.240 119 G CA 0.471 45.663 45.100 0.153 0.000 0.985 119 G HN 0.251 nan 8.290 nan 0.000 0.555 120 K N 1.182 121.672 120.400 0.151 0.000 2.439 120 K HA 0.005 4.322 4.320 -0.005 0.000 0.197 120 K C 2.231 178.927 176.600 0.160 0.000 1.041 120 K CA 1.221 57.587 56.287 0.132 0.000 0.970 120 K CB -0.040 32.512 32.500 0.086 0.000 0.773 120 K HN 0.675 nan 8.250 nan 0.000 0.479 121 E N 0.381 120.721 120.200 0.233 0.000 2.160 121 E HA -0.153 4.194 4.350 -0.005 0.000 0.195 121 E C 0.204 176.978 176.600 0.289 0.000 0.991 121 E CA 0.576 57.149 56.400 0.288 0.000 0.810 121 E CB -0.082 29.876 29.700 0.430 0.000 0.742 121 E HN 0.101 nan 8.360 nan 0.000 0.466 122 F N 3.043 123.061 119.950 0.115 0.000 2.679 122 F HA 0.012 4.536 4.527 -0.005 0.000 0.351 122 F C 0.545 176.309 175.800 -0.060 0.000 1.279 122 F CA -0.377 57.571 58.000 -0.086 0.000 1.227 122 F CB -0.666 38.313 39.000 -0.035 0.000 1.623 122 F HN -0.212 nan 8.300 nan 0.000 0.666 123 T N 2.421 116.852 114.554 -0.204 0.000 2.795 123 T HA 0.114 4.461 4.350 -0.005 0.000 0.314 123 T C -1.509 173.015 174.700 -0.293 0.000 1.069 123 T CA -1.204 60.791 62.100 -0.174 0.000 1.071 123 T CB 0.812 69.613 68.868 -0.112 0.000 0.988 123 T HN 0.212 nan 8.240 nan 0.000 0.543 124 P HA -0.086 nan 4.420 nan 0.000 0.216 124 P C 1.793 178.981 177.300 -0.187 0.000 1.153 124 P CA 0.511 63.513 63.100 -0.165 0.000 0.858 124 P CB -0.191 31.458 31.700 -0.086 0.000 0.789 125 V N -0.879 118.943 119.914 -0.154 0.000 2.295 125 V HA -0.210 3.907 4.120 -0.005 0.000 0.246 125 V C 2.364 178.355 176.094 -0.171 0.000 1.049 125 V CA 1.554 63.777 62.300 -0.129 0.000 1.024 125 V CB -1.120 30.651 31.823 -0.086 0.000 0.648 125 V HN 0.049 nan 8.190 nan 0.000 0.447 126 L N -0.274 120.796 121.223 -0.255 0.000 2.141 126 L HA -0.139 4.198 4.340 -0.005 0.000 0.209 126 L C 2.465 179.102 176.870 -0.388 0.000 1.094 126 L CA 1.779 56.447 54.840 -0.286 0.000 0.763 126 L CB -0.917 40.903 42.059 -0.398 0.000 0.908 126 L HN 0.392 nan 8.230 nan 0.000 0.437 127 Q N -0.839 118.522 119.800 -0.731 0.000 2.084 127 Q HA -0.209 4.128 4.340 -0.005 0.000 0.202 127 Q C 2.111 178.032 176.000 -0.130 0.000 0.978 127 Q CA 1.785 57.203 55.803 -0.641 0.000 0.844 127 Q CB -0.005 28.383 28.738 -0.583 0.000 0.898 127 Q HN 0.536 nan 8.270 nan 0.000 0.426 128 A N 1.247 123.991 122.820 -0.127 0.000 1.902 128 A HA -0.221 4.096 4.320 -0.005 0.000 0.217 128 A C 1.660 179.228 177.584 -0.027 0.000 1.181 128 A CA 1.850 53.857 52.037 -0.050 0.000 0.623 128 A CB -0.617 18.346 19.000 -0.061 0.000 0.818 128 A HN 0.450 nan 8.150 nan 0.000 0.443 129 D N -0.815 119.550 120.400 -0.058 0.000 2.104 129 D HA -0.135 4.502 4.640 -0.005 0.000 0.194 129 D C 1.492 177.727 176.300 -0.108 0.000 0.994 129 D CA 1.214 55.150 54.000 -0.106 0.000 0.830 129 D CB -0.453 40.244 40.800 -0.171 0.000 0.959 129 D HN 0.496 nan 8.370 nan 0.000 0.452 130 F N 0.999 120.958 119.950 0.016 0.000 2.407 130 F HA -0.042 4.482 4.527 -0.005 0.000 0.299 130 F C 2.463 178.336 175.800 0.122 0.000 1.097 130 F CA 0.516 58.590 58.000 0.123 0.000 1.422 130 F CB 0.049 39.206 39.000 0.263 0.000 1.067 130 F HN -0.143 nan 8.300 nan 0.000 0.539 131 Q N 0.536 120.468 119.800 0.220 0.000 2.167 131 Q HA -0.163 4.174 4.340 -0.005 0.000 0.202 131 Q C 2.050 178.106 176.000 0.094 0.000 0.970 131 Q CA 1.272 57.164 55.803 0.148 0.000 0.855 131 Q CB -0.316 28.476 28.738 0.091 0.000 0.911 131 Q HN 0.428 nan 8.270 nan 0.000 0.438 132 K N -0.134 120.293 120.400 0.045 0.000 2.062 132 K HA -0.054 4.263 4.320 -0.005 0.000 0.205 132 K C 2.238 178.838 176.600 -0.000 0.000 1.051 132 K CA 1.046 57.335 56.287 0.004 0.000 0.941 132 K CB -0.067 32.412 32.500 -0.035 0.000 0.719 132 K HN -0.047 nan 8.250 nan 0.000 0.440 133 V N 1.659 121.570 119.914 -0.005 0.000 2.233 133 V HA -0.265 3.852 4.120 -0.005 0.000 0.247 133 V C 2.431 178.563 176.094 0.063 0.000 1.050 133 V CA 2.169 64.460 62.300 -0.015 0.000 1.010 133 V CB -0.768 31.043 31.823 -0.021 0.000 0.637 133 V HN 0.280 nan 8.190 nan 0.000 0.444 134 V N -0.726 119.322 119.914 0.224 0.000 2.515 134 V HA -0.082 4.035 4.120 -0.005 0.000 0.250 134 V C 2.446 178.601 176.094 0.101 0.000 1.058 134 V CA 1.801 64.252 62.300 0.251 0.000 1.064 134 V CB -1.258 30.743 31.823 0.296 0.000 0.675 134 V HN 0.397 nan 8.190 nan 0.000 0.461 135 A N 1.419 124.283 122.820 0.073 0.000 1.902 135 A HA 0.074 4.391 4.320 -0.005 0.000 0.217 135 A C 2.393 179.978 177.584 0.001 0.000 1.181 135 A CA 1.881 53.941 52.037 0.039 0.000 0.623 135 A CB -1.474 17.547 19.000 0.035 0.000 0.818 135 A HN 0.708 nan 8.150 nan 0.000 0.443 136 G N -0.765 108.020 108.800 -0.025 0.000 2.408 136 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.217 136 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.217 136 G C 1.476 176.295 174.900 -0.135 0.000 1.150 136 G CA 1.200 46.264 45.100 -0.059 0.000 0.776 136 G HN 0.309 nan 8.290 nan 0.000 0.542 137 V N 1.346 121.124 119.914 -0.226 0.000 2.323 137 V HA -0.042 4.075 4.120 -0.005 0.000 0.244 137 V C 3.301 179.131 176.094 -0.441 0.000 1.041 137 V CA 1.837 63.830 62.300 -0.512 0.000 1.025 137 V CB -0.678 30.781 31.823 -0.606 0.000 0.656 137 V HN 0.450 nan 8.190 nan 0.000 0.451 138 A N 0.487 123.191 122.820 -0.193 0.000 1.908 138 A HA -0.245 4.072 4.320 -0.005 0.000 0.218 138 A C 2.054 179.625 177.584 -0.022 0.000 1.181 138 A CA 2.137 54.127 52.037 -0.078 0.000 0.627 138 A CB -0.645 18.399 19.000 0.075 0.000 0.818 138 A HN 0.597 nan 8.150 nan 0.000 0.445 139 N N 0.228 118.940 118.700 0.021 0.000 2.216 139 N HA -0.053 4.684 4.740 -0.005 0.000 0.183 139 N C 1.904 177.502 175.510 0.147 0.000 1.017 139 N CA 1.374 54.519 53.050 0.157 0.000 0.861 139 N CB -0.532 38.039 38.487 0.140 0.000 0.986 139 N HN 0.470 nan 8.380 nan 0.000 0.428 140 A N 1.018 123.830 122.820 -0.013 0.000 1.902 140 A HA -0.070 4.248 4.320 -0.005 0.000 0.217 140 A C 2.305 179.842 177.584 -0.079 0.000 1.181 140 A CA 1.006 53.027 52.037 -0.026 0.000 0.623 140 A CB -0.696 18.250 19.000 -0.089 0.000 0.818 140 A HN 0.175 nan 8.150 nan 0.000 0.443 141 L N -0.914 120.120 121.223 -0.315 0.000 2.201 141 L HA -0.059 4.278 4.340 -0.005 0.000 0.212 141 L C 2.646 179.393 176.870 -0.206 0.000 1.105 141 L CA 1.281 55.817 54.840 -0.506 0.000 0.775 141 L CB -0.182 41.086 42.059 -1.320 0.000 0.913 141 L HN 0.383 nan 8.230 nan 0.000 0.440 142 A N -2.462 120.349 122.820 -0.016 0.000 2.251 142 A HA -0.091 4.227 4.320 -0.005 0.000 0.209 142 A C 1.817 179.280 177.584 -0.202 0.000 1.187 142 A CA 0.220 52.291 52.037 0.056 0.000 0.823 142 A CB -0.756 18.233 19.000 -0.018 0.000 0.846 142 A HN 0.426 nan 8.150 nan 0.000 0.486 143 H N 0.531 119.525 119.070 -0.125 0.000 2.390 143 H HA -0.098 4.456 4.556 -0.004 0.000 0.298 143 H C 1.724 177.035 175.328 -0.028 0.000 1.106 143 H CA 1.714 57.732 56.048 -0.049 0.000 1.297 143 H CB 0.200 30.002 29.762 0.067 0.000 1.375 143 H HN 0.221 nan 8.280 nan 0.000 0.509 144 R N -0.266 120.296 120.500 0.104 0.000 2.357 144 R HA -0.094 4.243 4.340 -0.005 0.000 0.202 144 R C 0.849 177.057 176.300 -0.153 0.000 1.047 144 R CA 0.726 56.825 56.100 -0.002 0.000 1.034 144 R CB -0.567 29.717 30.300 -0.027 0.000 0.875 144 R HN 0.592 nan 8.270 nan 0.000 0.473 145 Y N -1.389 118.814 120.300 -0.161 0.000 2.559 145 Y HA 0.129 4.675 4.550 -0.006 0.000 0.279 145 Y C 1.175 177.030 175.900 -0.076 0.000 1.117 145 Y CA -0.298 57.731 58.100 -0.118 0.000 1.263 145 Y CB 0.038 38.420 38.460 -0.130 0.000 1.230 145 Y HN 0.015 nan 8.280 nan 0.000 0.528 146 H N 0.000 119.110 119.070 0.066 0.000 2.539 146 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 146 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 146 H CB 0.000 29.629 29.762 -0.222 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496