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 1g0a_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 0.000 176.275 176.300 -0.041 0.000 1.140 2 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 2 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 3 L N 0.944 122.133 121.223 -0.055 0.000 2.473 3 L HA 0.463 4.802 4.340 -0.002 0.000 0.268 3 L C 0.782 177.626 176.870 -0.043 0.000 1.215 3 L CA -0.226 54.580 54.840 -0.057 0.000 0.823 3 L CB 0.157 42.167 42.059 -0.081 0.000 1.099 3 L HN 0.867 nan 8.230 nan 0.000 0.483 4 T N -1.671 112.861 114.554 -0.038 0.000 2.880 4 T HA 0.482 4.831 4.350 -0.002 0.000 0.279 4 T C 1.171 175.854 174.700 -0.029 0.000 0.990 4 T CA -0.163 61.920 62.100 -0.029 0.000 0.938 4 T CB 1.280 70.135 68.868 -0.023 0.000 1.206 4 T HN 0.604 nan 8.240 nan 0.000 0.573 5 A N -0.093 122.713 122.820 -0.022 0.000 1.903 5 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 5 A C 2.303 179.877 177.584 -0.017 0.000 1.191 5 A CA 2.334 54.360 52.037 -0.019 0.000 0.638 5 A CB -1.347 17.646 19.000 -0.013 0.000 0.823 5 A HN 1.013 nan 8.150 nan 0.000 0.451 6 E N -0.083 120.108 120.200 -0.015 0.000 1.999 6 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 6 E C 1.896 178.486 176.600 -0.018 0.000 0.995 6 E CA 1.128 57.522 56.400 -0.011 0.000 0.825 6 E CB -0.376 29.318 29.700 -0.011 0.000 0.777 6 E HN 0.696 nan 8.360 nan 0.000 0.459 7 E N 1.001 121.183 120.200 -0.030 0.000 2.149 7 E HA -0.327 4.022 4.350 -0.002 0.000 0.215 7 E C 2.235 178.798 176.600 -0.063 0.000 1.055 7 E CA 1.658 58.029 56.400 -0.049 0.000 0.870 7 E CB -0.404 29.260 29.700 -0.060 0.000 0.764 7 E HN 0.243 nan 8.360 nan 0.000 0.463 8 K N 0.783 121.147 120.400 -0.060 0.000 1.987 8 K HA -0.207 4.112 4.320 -0.002 0.000 0.216 8 K C 2.360 178.941 176.600 -0.031 0.000 1.051 8 K CA 1.510 57.759 56.287 -0.064 0.000 0.942 8 K CB -0.275 32.194 32.500 -0.052 0.000 0.722 8 K HN 0.150 nan 8.250 nan 0.000 0.444 9 A N 0.949 123.765 122.820 -0.008 0.000 1.892 9 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 9 A C 2.324 179.942 177.584 0.056 0.000 1.188 9 A CA 2.381 54.430 52.037 0.021 0.000 0.631 9 A CB -1.039 17.972 19.000 0.018 0.000 0.822 9 A HN 0.557 nan 8.150 nan 0.000 0.447 10 A N -0.848 122.004 122.820 0.053 0.000 1.851 10 A HA -0.056 4.263 4.320 -0.002 0.000 0.216 10 A C 2.278 179.970 177.584 0.180 0.000 1.195 10 A CA 1.904 53.998 52.037 0.096 0.000 0.622 10 A CB -1.236 17.796 19.000 0.052 0.000 0.831 10 A HN 0.494 nan 8.150 nan 0.000 0.444 11 V N -0.288 119.681 119.914 0.092 0.000 2.282 11 V HA -0.287 3.832 4.120 -0.002 0.000 0.249 11 V C 2.799 179.039 176.094 0.243 0.000 1.057 11 V CA 2.745 65.071 62.300 0.043 0.000 1.032 11 V CB -1.023 30.617 31.823 -0.306 0.000 0.645 11 V HN 0.689 nan 8.190 nan 0.000 0.447 12 T N -0.028 114.606 114.554 0.133 0.000 2.569 12 T HA -0.226 4.123 4.350 -0.002 0.000 0.263 12 T C 1.994 176.853 174.700 0.265 0.000 1.074 12 T CA 1.950 64.153 62.100 0.172 0.000 1.176 12 T CB -0.650 68.265 68.868 0.078 0.000 0.863 12 T HN 0.617 nan 8.240 nan 0.000 0.410 13 A N 1.102 124.044 122.820 0.203 0.000 1.903 13 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 13 A C 2.064 179.782 177.584 0.222 0.000 1.191 13 A CA 2.178 54.324 52.037 0.181 0.000 0.638 13 A CB -1.247 17.839 19.000 0.143 0.000 0.823 13 A HN 0.512 nan 8.150 nan 0.000 0.451 14 F N -0.815 119.245 119.950 0.182 0.000 2.091 14 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 14 F C 2.247 178.129 175.800 0.135 0.000 1.103 14 F CA 1.976 60.061 58.000 0.142 0.000 1.228 14 F CB -0.417 38.729 39.000 0.244 0.000 0.984 14 F HN 0.538 nan 8.300 nan 0.000 0.477 15 W N 1.464 122.873 121.300 0.183 0.000 2.325 15 W HA -0.215 4.444 4.660 -0.002 0.000 0.299 15 W C 2.272 178.763 176.519 -0.047 0.000 1.215 15 W CA 1.550 58.959 57.345 0.106 0.000 1.244 15 W CB -0.982 28.630 29.460 0.253 0.000 1.140 15 W HN 0.207 nan 8.180 nan 0.000 0.523 16 G N 0.568 109.407 108.800 0.065 0.000 2.516 16 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.221 16 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.221 16 G C 1.388 176.196 174.900 -0.153 0.000 1.107 16 G CA 1.021 46.108 45.100 -0.022 0.000 0.747 16 G HN 0.300 nan 8.290 nan 0.000 0.567 17 K N -0.646 119.580 120.400 -0.289 0.000 2.367 17 K HA 0.242 4.561 4.320 -0.002 0.000 0.194 17 K C 0.135 176.599 176.600 -0.227 0.000 1.027 17 K CA -0.246 55.893 56.287 -0.246 0.000 1.075 17 K CB 1.183 33.517 32.500 -0.276 0.000 0.845 17 K HN 0.110 nan 8.250 nan 0.000 0.529 18 V N 3.722 123.340 119.914 -0.494 0.000 2.389 18 V HA 0.035 4.154 4.120 -0.002 0.000 0.264 18 V C -0.388 175.456 176.094 -0.416 0.000 1.049 18 V CA -0.658 61.331 62.300 -0.518 0.000 0.932 18 V CB 0.350 31.487 31.823 -1.143 0.000 1.011 18 V HN 0.194 nan 8.190 nan 0.000 0.475 19 K N 5.069 125.329 120.400 -0.233 0.000 2.167 19 K HA 0.238 4.557 4.320 -0.002 0.000 0.275 19 K C 0.667 177.174 176.600 -0.156 0.000 1.103 19 K CA -0.188 55.998 56.287 -0.168 0.000 0.963 19 K CB 0.085 32.510 32.500 -0.126 0.000 1.243 19 K HN 0.265 nan 8.250 nan 0.000 0.407 20 V N 1.993 121.819 119.914 -0.147 0.000 2.278 20 V HA -0.411 3.708 4.120 -0.002 0.000 0.251 20 V C 1.060 177.140 176.094 -0.023 0.000 1.062 20 V CA 2.414 64.676 62.300 -0.064 0.000 1.038 20 V CB -0.571 31.261 31.823 0.015 0.000 0.646 20 V HN 0.762 nan 8.190 nan 0.000 0.447 21 D N -0.175 120.209 120.400 -0.026 0.000 2.182 21 D HA -0.275 4.364 4.640 -0.002 0.000 0.193 21 D C 2.083 178.366 176.300 -0.027 0.000 0.999 21 D CA 1.912 55.901 54.000 -0.018 0.000 0.850 21 D CB -0.515 40.269 40.800 -0.027 0.000 0.994 21 D HN 0.637 nan 8.370 nan 0.000 0.450 22 E N 0.526 120.696 120.200 -0.050 0.000 2.021 22 E HA -0.224 4.125 4.350 -0.002 0.000 0.200 22 E C 2.194 178.759 176.600 -0.059 0.000 1.015 22 E CA 1.507 57.871 56.400 -0.059 0.000 0.824 22 E CB -0.177 29.473 29.700 -0.083 0.000 0.762 22 E HN 0.098 nan 8.360 nan 0.000 0.454 23 V N 0.881 120.750 119.914 -0.075 0.000 2.392 23 V HA -0.234 3.885 4.120 -0.002 0.000 0.249 23 V C 2.422 178.492 176.094 -0.041 0.000 1.059 23 V CA 1.999 64.255 62.300 -0.074 0.000 1.051 23 V CB -0.963 30.794 31.823 -0.111 0.000 0.658 23 V HN 0.565 nan 8.190 nan 0.000 0.455 24 G N -0.225 108.567 108.800 -0.014 0.000 2.402 24 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.216 24 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.216 24 G C 1.619 176.531 174.900 0.021 0.000 1.162 24 G CA 0.845 45.959 45.100 0.024 0.000 0.777 24 G HN 0.581 nan 8.290 nan 0.000 0.539 25 G N 0.218 109.023 108.800 0.008 0.000 2.422 25 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.218 25 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.218 25 G C 1.541 176.436 174.900 -0.008 0.000 1.146 25 G CA 1.121 46.225 45.100 0.008 0.000 0.769 25 G HN 0.513 nan 8.290 nan 0.000 0.547 26 E N 0.337 120.522 120.200 -0.024 0.000 2.072 26 E HA 0.013 4.362 4.350 -0.002 0.000 0.190 26 E C 2.800 179.381 176.600 -0.031 0.000 0.982 26 E CA 0.771 57.150 56.400 -0.035 0.000 0.803 26 E CB -0.147 29.523 29.700 -0.050 0.000 0.755 26 E HN 0.325 nan 8.360 nan 0.000 0.453 27 A N 1.827 124.633 122.820 -0.022 0.000 1.845 27 A HA -0.183 4.136 4.320 -0.002 0.000 0.215 27 A C 2.251 179.835 177.584 0.000 0.000 1.195 27 A CA 1.117 53.148 52.037 -0.010 0.000 0.616 27 A CB -0.932 18.065 19.000 -0.005 0.000 0.832 27 A HN 0.387 nan 8.150 nan 0.000 0.443 28 L N -0.608 120.620 121.223 0.007 0.000 1.990 28 L HA -0.194 4.145 4.340 -0.002 0.000 0.213 28 L C 2.666 179.491 176.870 -0.076 0.000 1.072 28 L CA 2.014 56.840 54.840 -0.023 0.000 0.755 28 L CB -1.069 40.993 42.059 0.005 0.000 0.889 28 L HN 0.508 nan 8.230 nan 0.000 0.432 29 G N -0.646 108.121 108.800 -0.054 0.000 2.476 29 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.218 29 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.218 29 G C 1.667 176.524 174.900 -0.072 0.000 1.164 29 G CA 0.738 45.802 45.100 -0.060 0.000 0.768 29 G HN 0.343 nan 8.290 nan 0.000 0.560 30 R N -0.614 119.849 120.500 -0.062 0.000 2.096 30 R HA 0.021 4.360 4.340 -0.002 0.000 0.235 30 R C 2.520 178.762 176.300 -0.098 0.000 1.127 30 R CA 1.039 57.092 56.100 -0.079 0.000 0.968 30 R CB -0.449 29.814 30.300 -0.062 0.000 0.861 30 R HN 0.394 nan 8.270 nan 0.000 0.440 31 L N 1.119 122.314 121.223 -0.047 0.000 1.989 31 L HA -0.182 4.157 4.340 -0.002 0.000 0.211 31 L C 1.888 178.706 176.870 -0.087 0.000 1.071 31 L CA 1.764 56.606 54.840 0.004 0.000 0.749 31 L CB -0.309 41.773 42.059 0.039 0.000 0.890 31 L HN 0.130 nan 8.230 nan 0.000 0.431 32 L N -1.699 119.454 121.223 -0.117 0.000 2.201 32 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 32 L C 2.301 179.093 176.870 -0.131 0.000 1.105 32 L CA 0.655 55.421 54.840 -0.123 0.000 0.775 32 L CB -0.646 41.337 42.059 -0.127 0.000 0.913 32 L HN 0.171 nan 8.230 nan 0.000 0.440 33 V N -0.965 118.866 119.914 -0.139 0.000 2.331 33 V HA -0.147 3.972 4.120 -0.002 0.000 0.242 33 V C 2.331 178.292 176.094 -0.221 0.000 1.034 33 V CA 1.158 63.373 62.300 -0.141 0.000 1.027 33 V CB 0.131 31.886 31.823 -0.112 0.000 0.667 33 V HN 0.150 nan 8.190 nan 0.000 0.457 34 V N -1.443 118.266 119.914 -0.342 0.000 2.379 34 V HA -0.121 3.998 4.120 -0.002 0.000 0.245 34 V C 0.801 176.414 176.094 -0.801 0.000 1.044 34 V CA 1.345 63.279 62.300 -0.611 0.000 1.036 34 V CB -0.582 30.764 31.823 -0.794 0.000 0.664 34 V HN 0.592 nan 8.190 nan 0.000 0.453 35 Y N 0.629 120.703 120.300 -0.376 0.000 2.837 35 Y HA 0.397 4.945 4.550 -0.002 0.000 0.356 35 Y C -1.672 173.661 175.900 -0.945 0.000 1.035 35 Y CA -3.254 54.293 58.100 -0.921 0.000 1.165 35 Y CB 0.322 38.152 38.460 -1.050 0.000 1.147 35 Y HN 0.150 nan 8.280 nan 0.000 0.628 36 P HA -0.178 nan 4.420 nan 0.000 0.223 36 P C 1.107 178.385 177.300 -0.037 0.000 1.144 36 P CA 1.365 64.376 63.100 -0.149 0.000 0.783 36 P CB -0.046 31.642 31.700 -0.020 0.000 0.771 37 W N 1.145 122.533 121.300 0.146 0.000 2.465 37 W HA -0.073 4.586 4.660 -0.001 0.000 0.268 37 W C 1.651 178.293 176.519 0.205 0.000 1.242 37 W CA 1.568 58.990 57.345 0.128 0.000 1.248 37 W CB -2.438 27.089 29.460 0.111 0.000 1.118 37 W HN -0.043 nan 8.180 nan 0.000 0.587 38 T N -1.568 112.915 114.554 -0.119 0.000 3.007 38 T HA -0.169 4.180 4.350 -0.002 0.000 0.270 38 T C 1.533 176.484 174.700 0.419 0.000 1.107 38 T CA 1.505 63.753 62.100 0.246 0.000 1.118 38 T CB -0.521 68.358 68.868 0.020 0.000 0.889 38 T HN 0.484 nan 8.240 nan 0.000 0.506 39 Q N 0.433 120.366 119.800 0.220 0.000 2.224 39 Q HA 0.004 4.343 4.340 -0.002 0.000 0.203 39 Q C 2.461 178.572 176.000 0.185 0.000 0.970 39 Q CA 0.890 56.821 55.803 0.214 0.000 0.865 39 Q CB -0.236 28.563 28.738 0.102 0.000 0.922 39 Q HN 0.571 nan 8.270 nan 0.000 0.445 40 R N 0.277 120.838 120.500 0.102 0.000 2.127 40 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 40 R C 1.350 177.527 176.300 -0.205 0.000 1.134 40 R CA 1.342 57.384 56.100 -0.097 0.000 0.975 40 R CB -0.051 30.099 30.300 -0.250 0.000 0.865 40 R HN 0.201 nan 8.270 nan 0.000 0.447 41 F N -1.272 118.621 119.950 -0.095 0.000 2.615 41 F HA 0.058 4.584 4.527 -0.002 0.000 0.297 41 F C 0.686 176.046 175.800 -0.733 0.000 1.124 41 F CA 0.417 58.179 58.000 -0.397 0.000 1.451 41 F CB 0.268 38.959 39.000 -0.516 0.000 1.103 41 F HN -0.065 nan 8.300 nan 0.000 0.569 42 F N -0.367 119.522 119.950 -0.103 0.000 2.850 42 F HA 0.228 4.754 4.527 -0.002 0.000 0.306 42 F C 1.446 177.144 175.800 -0.172 0.000 1.162 42 F CA -0.536 57.211 58.000 -0.421 0.000 1.327 42 F CB -0.606 37.999 39.000 -0.658 0.000 0.953 42 F HN -0.099 nan 8.300 nan 0.000 0.507 43 E N 0.598 120.813 120.200 0.025 0.000 2.097 43 E HA -0.211 4.138 4.350 -0.002 0.000 0.196 43 E C 2.180 178.861 176.600 0.136 0.000 1.000 43 E CA 1.926 58.367 56.400 0.070 0.000 0.804 43 E CB 0.008 29.718 29.700 0.018 0.000 0.740 43 E HN 0.385 nan 8.360 nan 0.000 0.454 44 S N -0.010 115.786 115.700 0.161 0.000 2.507 44 S HA -0.099 4.370 4.470 -0.002 0.000 0.235 44 S C 1.390 176.223 174.600 0.389 0.000 0.988 44 S CA 0.398 58.739 58.200 0.234 0.000 0.944 44 S CB -0.210 63.123 63.200 0.222 0.000 0.762 44 S HN 0.125 nan 8.310 nan 0.000 0.526 45 F N 2.783 122.795 119.950 0.103 0.000 2.748 45 F HA 0.334 4.861 4.527 0.001 0.000 0.299 45 F C 1.990 177.830 175.800 0.066 0.000 1.154 45 F CA -0.344 57.715 58.000 0.099 0.000 1.446 45 F CB -0.949 38.135 39.000 0.140 0.000 1.112 45 F HN 0.473 nan 8.300 nan 0.000 0.584 46 G N -0.003 108.932 108.800 0.225 0.000 2.545 46 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.240 46 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.240 46 G C -0.651 174.319 174.900 0.116 0.000 1.172 46 G CA -0.207 44.970 45.100 0.127 0.000 0.949 46 G HN 0.197 nan 8.290 nan 0.000 0.574 47 D N 1.420 121.870 120.400 0.084 0.000 2.339 47 D HA 0.531 5.170 4.640 -0.002 0.000 0.256 47 D C 1.163 177.505 176.300 0.070 0.000 1.214 47 D CA 0.153 54.192 54.000 0.064 0.000 0.877 47 D CB 0.195 41.020 40.800 0.041 0.000 1.111 47 D HN 0.472 nan 8.370 nan 0.000 0.478 48 L N 2.867 124.130 121.223 0.066 0.000 3.333 48 L HA 0.085 4.425 4.340 -0.002 0.000 0.299 48 L C 1.917 178.808 176.870 0.035 0.000 1.256 48 L CA -0.185 54.688 54.840 0.055 0.000 1.037 48 L CB 0.173 42.278 42.059 0.077 0.000 1.423 48 L HN 0.351 nan 8.230 nan 0.000 0.605 49 S N -0.466 115.253 115.700 0.031 0.000 2.370 49 S HA -0.097 4.372 4.470 -0.002 0.000 0.226 49 S C 1.121 175.729 174.600 0.013 0.000 1.033 49 S CA 1.395 59.609 58.200 0.023 0.000 1.011 49 S CB -0.535 62.678 63.200 0.021 0.000 0.852 49 S HN 0.526 nan 8.310 nan 0.000 0.457 50 T N -3.315 111.244 114.554 0.009 0.000 2.888 50 T HA 0.842 5.191 4.350 -0.002 0.000 0.288 50 T C 1.050 175.746 174.700 -0.007 0.000 1.063 50 T CA -0.426 61.674 62.100 -0.000 0.000 1.010 50 T CB 1.391 70.259 68.868 -0.001 0.000 1.214 50 T HN 0.217 nan 8.240 nan 0.000 0.533 51 A N 0.510 123.320 122.820 -0.016 0.000 1.930 51 A HA -0.031 4.289 4.320 -0.002 0.000 0.217 51 A C 1.902 179.474 177.584 -0.021 0.000 1.175 51 A CA 1.621 53.643 52.037 -0.025 0.000 0.627 51 A CB -1.019 17.961 19.000 -0.033 0.000 0.815 51 A HN 0.911 nan 8.150 nan 0.000 0.443 52 D N 0.308 120.699 120.400 -0.015 0.000 2.097 52 D HA -0.077 4.562 4.640 -0.002 0.000 0.197 52 D C 2.298 178.593 176.300 -0.008 0.000 0.984 52 D CA 1.458 55.450 54.000 -0.013 0.000 0.826 52 D CB -0.445 40.348 40.800 -0.012 0.000 0.973 52 D HN 0.422 nan 8.370 nan 0.000 0.460 53 A N 1.206 124.025 122.820 -0.002 0.000 1.892 53 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 53 A C 2.623 180.213 177.584 0.011 0.000 1.188 53 A CA 1.517 53.558 52.037 0.006 0.000 0.631 53 A CB -0.908 18.100 19.000 0.013 0.000 0.822 53 A HN 0.137 nan 8.150 nan 0.000 0.447 54 V N 0.120 120.038 119.914 0.006 0.000 2.261 54 V HA -0.309 3.810 4.120 -0.002 0.000 0.246 54 V C 2.679 178.773 176.094 -0.001 0.000 1.047 54 V CA 2.134 64.438 62.300 0.006 0.000 1.015 54 V CB -0.697 31.119 31.823 -0.012 0.000 0.642 54 V HN 0.541 nan 8.190 nan 0.000 0.446 55 M N 0.241 119.833 119.600 -0.013 0.000 2.279 55 M HA -0.086 4.393 4.480 -0.002 0.000 0.264 55 M C 1.595 177.888 176.300 -0.013 0.000 1.062 55 M CA 1.394 56.684 55.300 -0.018 0.000 1.099 55 M CB -1.283 31.302 32.600 -0.026 0.000 1.394 55 M HN 0.456 nan 8.290 nan 0.000 0.426 56 N N 0.332 119.027 118.700 -0.009 0.000 2.299 56 N HA -0.005 4.734 4.740 -0.002 0.000 0.187 56 N C 0.420 175.925 175.510 -0.007 0.000 1.099 56 N CA -0.013 53.031 53.050 -0.010 0.000 0.867 56 N CB 0.014 38.494 38.487 -0.011 0.000 0.974 56 N HN 0.347 nan 8.380 nan 0.000 0.477 57 N N 3.075 121.775 118.700 0.001 0.000 2.440 57 N HA 0.004 4.743 4.740 -0.002 0.000 0.265 57 N C -1.629 173.866 175.510 -0.025 0.000 1.239 57 N CA -1.047 52.004 53.050 0.001 0.000 0.909 57 N CB 1.581 40.092 38.487 0.039 0.000 1.066 57 N HN 0.007 nan 8.380 nan 0.000 0.474 58 P HA -0.069 nan 4.420 nan 0.000 0.218 58 P C 0.841 178.065 177.300 -0.127 0.000 1.149 58 P CA 1.348 64.407 63.100 -0.068 0.000 0.817 58 P CB 0.420 32.084 31.700 -0.059 0.000 0.785 59 K N -0.473 119.782 120.400 -0.241 0.000 2.097 59 K HA -0.059 4.260 4.320 -0.002 0.000 0.205 59 K C 1.994 178.321 176.600 -0.454 0.000 1.050 59 K CA 0.976 56.917 56.287 -0.578 0.000 0.938 59 K CB -0.820 31.012 32.500 -1.113 0.000 0.718 59 K HN -0.079 nan 8.250 nan 0.000 0.442 60 V N 1.400 121.260 119.914 -0.090 0.000 2.261 60 V HA -0.303 3.817 4.120 -0.002 0.000 0.246 60 V C 1.929 178.095 176.094 0.121 0.000 1.047 60 V CA 1.833 64.244 62.300 0.185 0.000 1.015 60 V CB -0.380 31.516 31.823 0.123 0.000 0.642 60 V HN 0.275 nan 8.190 nan 0.000 0.446 61 K N 0.413 120.835 120.400 0.037 0.000 2.032 61 K HA -0.165 4.154 4.320 -0.002 0.000 0.209 61 K C 2.275 178.899 176.600 0.039 0.000 1.048 61 K CA 1.695 57.998 56.287 0.026 0.000 0.927 61 K CB -0.530 31.968 32.500 -0.003 0.000 0.712 61 K HN 0.484 nan 8.250 nan 0.000 0.441 62 A N 0.495 123.330 122.820 0.025 0.000 1.898 62 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 62 A C 1.985 179.627 177.584 0.097 0.000 1.181 62 A CA 1.756 53.814 52.037 0.034 0.000 0.620 62 A CB -0.727 18.269 19.000 -0.007 0.000 0.819 62 A HN 0.384 nan 8.150 nan 0.000 0.442 63 H N -0.398 118.726 119.070 0.091 0.000 2.389 63 H HA 0.006 4.561 4.556 -0.002 0.000 0.299 63 H C 2.160 177.604 175.328 0.193 0.000 1.081 63 H CA 1.662 57.848 56.048 0.230 0.000 1.345 63 H CB -0.425 29.650 29.762 0.522 0.000 1.393 63 H HN 0.368 nan 8.280 nan 0.000 0.520 64 G N 0.716 109.618 108.800 0.170 0.000 2.440 64 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.218 64 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.218 64 G C 1.771 176.703 174.900 0.052 0.000 1.154 64 G CA 0.665 45.822 45.100 0.095 0.000 0.767 64 G HN 0.266 nan 8.290 nan 0.000 0.552 65 K N 0.795 121.219 120.400 0.041 0.000 2.097 65 K HA -0.050 4.269 4.320 -0.002 0.000 0.206 65 K C 2.507 179.132 176.600 0.042 0.000 1.049 65 K CA 1.087 57.398 56.287 0.040 0.000 0.933 65 K CB -0.238 32.280 32.500 0.030 0.000 0.717 65 K HN 0.296 nan 8.250 nan 0.000 0.442 66 K N 0.198 120.593 120.400 -0.008 0.000 2.026 66 K HA -0.103 4.216 4.320 -0.002 0.000 0.208 66 K C 2.143 178.759 176.600 0.026 0.000 1.048 66 K CA 1.329 57.602 56.287 -0.022 0.000 0.929 66 K CB -0.226 32.203 32.500 -0.120 0.000 0.713 66 K HN -0.081 nan 8.250 nan 0.000 0.439 67 V N 2.127 122.042 119.914 0.002 0.000 2.252 67 V HA -0.271 3.848 4.120 -0.002 0.000 0.249 67 V C 2.317 178.570 176.094 0.264 0.000 1.056 67 V CA 1.571 63.956 62.300 0.140 0.000 1.022 67 V CB -0.439 31.474 31.823 0.149 0.000 0.641 67 V HN 0.329 nan 8.190 nan 0.000 0.445 68 L N -0.199 121.165 121.223 0.235 0.000 2.131 68 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 68 L C 2.291 179.384 176.870 0.372 0.000 1.092 68 L CA 1.922 56.962 54.840 0.334 0.000 0.759 68 L CB -1.406 40.785 42.059 0.220 0.000 0.903 68 L HN 0.427 nan 8.230 nan 0.000 0.435 69 D N -0.540 120.003 120.400 0.238 0.000 2.117 69 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 69 D C 2.335 178.751 176.300 0.193 0.000 0.987 69 D CA 1.607 55.725 54.000 0.197 0.000 0.829 69 D CB 0.129 40.998 40.800 0.115 0.000 0.961 69 D HN 0.367 nan 8.370 nan 0.000 0.460 70 S N -0.445 115.366 115.700 0.185 0.000 2.383 70 S HA -0.154 4.315 4.470 -0.002 0.000 0.227 70 S C 2.106 176.805 174.600 0.164 0.000 1.026 70 S CA 0.467 58.733 58.200 0.110 0.000 0.981 70 S CB -0.757 62.527 63.200 0.140 0.000 0.818 70 S HN 0.144 nan 8.310 nan 0.000 0.472 71 F N 2.743 122.826 119.950 0.223 0.000 2.113 71 F HA -0.040 4.486 4.527 -0.002 0.000 0.297 71 F C 2.849 178.675 175.800 0.043 0.000 1.103 71 F CA 1.640 59.751 58.000 0.185 0.000 1.248 71 F CB -0.605 38.520 39.000 0.209 0.000 0.999 71 F HN 0.189 nan 8.300 nan 0.000 0.475 72 S N -0.123 115.826 115.700 0.416 0.000 2.370 72 S HA -0.273 4.197 4.470 -0.002 0.000 0.226 72 S C 1.748 176.421 174.600 0.121 0.000 1.033 72 S CA 1.561 59.968 58.200 0.345 0.000 1.011 72 S CB -0.752 62.792 63.200 0.573 0.000 0.852 72 S HN 0.440 nan 8.310 nan 0.000 0.457 73 N N 1.574 120.328 118.700 0.091 0.000 2.084 73 N HA -0.068 4.671 4.740 -0.002 0.000 0.190 73 N C 1.841 177.363 175.510 0.020 0.000 1.030 73 N CA 1.624 54.697 53.050 0.039 0.000 0.849 73 N CB -0.893 37.571 38.487 -0.039 0.000 1.012 73 N HN 0.347 nan 8.380 nan 0.000 0.423 74 G N 0.295 109.044 108.800 -0.084 0.000 2.469 74 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 74 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 74 G C 1.370 176.233 174.900 -0.063 0.000 1.136 74 G CA 0.861 45.927 45.100 -0.057 0.000 0.759 74 G HN 0.262 nan 8.290 nan 0.000 0.562 75 M N 0.174 119.692 119.600 -0.135 0.000 2.374 75 M HA 0.059 4.538 4.480 -0.002 0.000 0.264 75 M C 2.169 178.385 176.300 -0.141 0.000 1.067 75 M CA 0.941 56.118 55.300 -0.206 0.000 1.103 75 M CB -0.452 31.907 32.600 -0.402 0.000 1.402 75 M HN 0.236 nan 8.290 nan 0.000 0.444 76 K N -0.885 119.439 120.400 -0.126 0.000 2.314 76 K HA -0.002 4.317 4.320 -0.002 0.000 0.198 76 K C 0.422 176.734 176.600 -0.480 0.000 1.045 76 K CA 0.641 56.767 56.287 -0.267 0.000 0.988 76 K CB 0.326 32.641 32.500 -0.308 0.000 0.783 76 K HN 0.460 nan 8.250 nan 0.000 0.484 77 H N 0.444 119.462 119.070 -0.087 0.000 2.587 77 H HA 0.161 4.716 4.556 -0.002 0.000 0.245 77 H C 1.091 176.372 175.328 -0.079 0.000 1.238 77 H CA -0.113 55.885 56.048 -0.084 0.000 0.963 77 H CB 0.274 29.972 29.762 -0.108 0.000 1.904 77 H HN 0.012 nan 8.280 nan 0.000 0.584 78 L N 0.732 121.941 121.223 -0.024 0.000 2.261 78 L HA -0.213 4.126 4.340 -0.002 0.000 0.216 78 L C 2.323 179.176 176.870 -0.027 0.000 1.114 78 L CA 1.352 56.164 54.840 -0.045 0.000 0.777 78 L CB -0.124 41.883 42.059 -0.086 0.000 0.910 78 L HN 0.433 nan 8.230 nan 0.000 0.440 79 D N -0.515 119.878 120.400 -0.012 0.000 2.097 79 D HA -0.199 4.440 4.640 -0.002 0.000 0.197 79 D C 0.687 176.985 176.300 -0.004 0.000 0.984 79 D CA 1.034 55.029 54.000 -0.009 0.000 0.826 79 D CB -0.189 40.608 40.800 -0.005 0.000 0.973 79 D HN 0.248 nan 8.370 nan 0.000 0.460 80 D N -0.508 119.900 120.400 0.014 0.000 2.434 80 D HA 0.234 4.873 4.640 -0.002 0.000 0.275 80 D C 0.979 177.271 176.300 -0.013 0.000 1.172 80 D CA -0.374 53.619 54.000 -0.012 0.000 0.916 80 D CB 0.589 41.376 40.800 -0.023 0.000 1.041 80 D HN -0.006 nan 8.370 nan 0.000 0.501 81 L N 2.049 123.270 121.223 -0.003 0.000 2.209 81 L HA 0.028 4.367 4.340 -0.002 0.000 0.207 81 L C 2.479 179.386 176.870 0.062 0.000 1.094 81 L CA 0.394 55.280 54.840 0.077 0.000 0.790 81 L CB -0.229 41.843 42.059 0.021 0.000 0.932 81 L HN 0.314 nan 8.230 nan 0.000 0.447 82 K N 1.071 121.419 120.400 -0.088 0.000 2.057 82 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 82 K C 1.891 178.410 176.600 -0.135 0.000 1.049 82 K CA 1.750 57.905 56.287 -0.220 0.000 0.931 82 K CB -0.360 31.917 32.500 -0.373 0.000 0.714 82 K HN 0.278 nan 8.250 nan 0.000 0.440 83 G N 0.294 109.030 108.800 -0.108 0.000 2.404 83 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.215 83 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.215 83 G C 1.483 176.286 174.900 -0.161 0.000 1.174 83 G CA 1.301 46.333 45.100 -0.114 0.000 0.780 83 G HN 0.390 nan 8.290 nan 0.000 0.537 84 T N 0.711 115.140 114.554 -0.209 0.000 2.833 84 T HA -0.040 4.309 4.350 -0.002 0.000 0.269 84 T C 1.598 175.991 174.700 -0.511 0.000 1.054 84 T CA 0.780 62.641 62.100 -0.400 0.000 1.135 84 T CB -0.241 68.347 68.868 -0.466 0.000 0.869 84 T HN 0.234 nan 8.240 nan 0.000 0.466 85 F N 0.598 120.434 119.950 -0.191 0.000 2.693 85 F HA 0.499 5.026 4.527 -0.001 0.000 0.303 85 F C 2.045 177.753 175.800 -0.153 0.000 1.097 85 F CA -0.643 57.246 58.000 -0.184 0.000 1.330 85 F CB -0.400 38.457 39.000 -0.238 0.000 1.067 85 F HN 0.069 nan 8.300 nan 0.000 0.565 86 A N 0.592 123.391 122.820 -0.034 0.000 1.892 86 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 86 A C 2.496 180.064 177.584 -0.027 0.000 1.188 86 A CA 2.215 54.229 52.037 -0.037 0.000 0.631 86 A CB -1.103 17.861 19.000 -0.060 0.000 0.822 86 A HN 0.327 nan 8.150 nan 0.000 0.447 87 A N -0.566 122.229 122.820 -0.041 0.000 1.898 87 A HA 0.019 4.338 4.320 -0.002 0.000 0.216 87 A C 2.173 179.765 177.584 0.012 0.000 1.181 87 A CA 1.435 53.457 52.037 -0.026 0.000 0.620 87 A CB -0.579 18.395 19.000 -0.044 0.000 0.819 87 A HN 0.480 nan 8.150 nan 0.000 0.442 88 L N -0.776 120.482 121.223 0.058 0.000 2.093 88 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 88 L C 2.872 179.856 176.870 0.190 0.000 1.085 88 L CA 1.336 56.286 54.840 0.184 0.000 0.755 88 L CB -0.478 41.739 42.059 0.263 0.000 0.904 88 L HN 0.480 nan 8.230 nan 0.000 0.435 89 S N -0.246 115.487 115.700 0.055 0.000 2.359 89 S HA -0.263 4.206 4.470 -0.002 0.000 0.224 89 S C 1.969 176.552 174.600 -0.030 0.000 1.035 89 S CA 1.708 59.888 58.200 -0.034 0.000 1.018 89 S CB -0.111 63.057 63.200 -0.054 0.000 0.876 89 S HN 0.426 nan 8.310 nan 0.000 0.448 90 E N -0.086 120.100 120.200 -0.024 0.000 2.051 90 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 90 E C 2.138 178.709 176.600 -0.048 0.000 0.991 90 E CA 1.422 57.796 56.400 -0.043 0.000 0.799 90 E CB -0.249 29.430 29.700 -0.035 0.000 0.748 90 E HN 0.468 nan 8.360 nan 0.000 0.449 91 L N 0.444 121.643 121.223 -0.040 0.000 1.994 91 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 91 L C 1.997 178.781 176.870 -0.144 0.000 1.071 91 L CA 2.157 56.929 54.840 -0.114 0.000 0.745 91 L CB -0.628 41.337 42.059 -0.157 0.000 0.892 91 L HN 0.161 nan 8.230 nan 0.000 0.431 92 H N -1.629 117.446 119.070 0.009 0.000 2.357 92 H HA -0.100 4.455 4.556 -0.002 0.000 0.301 92 H C 2.241 177.650 175.328 0.134 0.000 1.082 92 H CA 1.998 58.111 56.048 0.109 0.000 1.342 92 H CB -0.478 29.416 29.762 0.221 0.000 1.389 92 H HN 0.434 nan 8.280 nan 0.000 0.511 93 C N 0.299 119.672 119.300 0.123 0.000 2.587 93 C HA -0.063 4.396 4.460 -0.002 0.000 0.282 93 C C 2.302 177.283 174.990 -0.014 0.000 1.277 93 C CA 0.717 59.690 59.018 -0.074 0.000 1.702 93 C CB -0.310 27.082 27.740 -0.579 0.000 2.113 93 C HN 0.605 nan 8.230 nan 0.000 0.490 94 D N 1.054 121.409 120.400 -0.076 0.000 2.097 94 D HA -0.083 4.557 4.640 -0.002 0.000 0.197 94 D C 2.091 178.258 176.300 -0.222 0.000 0.984 94 D CA 1.287 55.252 54.000 -0.058 0.000 0.826 94 D CB -0.378 40.396 40.800 -0.043 0.000 0.973 94 D HN 0.553 nan 8.370 nan 0.000 0.460 95 K N -0.209 120.042 120.400 -0.250 0.000 2.202 95 K HA 0.204 4.524 4.320 -0.002 0.000 0.201 95 K C 2.206 178.528 176.600 -0.463 0.000 1.051 95 K CA 0.255 56.355 56.287 -0.311 0.000 0.977 95 K CB 0.331 32.735 32.500 -0.160 0.000 0.792 95 K HN 0.037 nan 8.250 nan 0.000 0.469 96 L N -0.106 120.924 121.223 -0.321 0.000 2.298 96 L HA 0.079 4.418 4.340 -0.002 0.000 0.209 96 L C -0.166 176.711 176.870 0.010 0.000 1.084 96 L CA 0.146 54.906 54.840 -0.133 0.000 0.816 96 L CB -0.262 41.758 42.059 -0.064 0.000 0.967 96 L HN 0.394 nan 8.230 nan 0.000 0.460 97 H N -0.997 118.199 119.070 0.210 0.000 2.889 97 H HA -0.086 4.470 4.556 -0.001 0.000 0.324 97 H C -0.424 175.074 175.328 0.284 0.000 1.274 97 H CA -0.003 56.200 56.048 0.260 0.000 1.176 97 H CB -2.259 27.620 29.762 0.195 0.000 1.479 97 H HN 0.028 nan 8.280 nan 0.000 0.438 98 V N 1.512 121.611 119.914 0.308 0.000 2.408 98 V HA 0.017 4.136 4.120 -0.002 0.000 0.267 98 V C 1.251 177.275 176.094 -0.116 0.000 1.047 98 V CA -0.303 62.000 62.300 0.006 0.000 0.937 98 V CB 1.574 33.293 31.823 -0.173 0.000 0.999 98 V HN 0.380 nan 8.190 nan 0.000 0.472 99 D N 8.218 128.532 120.400 -0.143 0.000 2.493 99 D HA 0.023 4.662 4.640 -0.002 0.000 0.240 99 D C -1.299 174.662 176.300 -0.565 0.000 1.142 99 D CA -1.081 52.730 54.000 -0.315 0.000 0.872 99 D CB 1.878 42.568 40.800 -0.184 0.000 1.173 99 D HN 0.298 nan 8.370 nan 0.000 0.467 100 P HA -0.147 nan 4.420 nan 0.000 0.223 100 P C 0.930 178.042 177.300 -0.314 0.000 1.144 100 P CA 0.712 63.520 63.100 -0.487 0.000 0.783 100 P CB 0.435 32.090 31.700 -0.075 0.000 0.771 101 E N 0.603 120.648 120.200 -0.257 0.000 2.110 101 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 101 E C 1.841 178.367 176.600 -0.122 0.000 0.988 101 E CA 1.020 57.342 56.400 -0.131 0.000 0.804 101 E CB -0.886 28.745 29.700 -0.114 0.000 0.745 101 E HN 0.175 nan 8.360 nan 0.000 0.458 102 N N -0.227 118.348 118.700 -0.208 0.000 2.223 102 N HA -0.149 4.590 4.740 -0.002 0.000 0.185 102 N C 1.512 176.973 175.510 -0.082 0.000 1.016 102 N CA 0.880 53.844 53.050 -0.144 0.000 0.863 102 N CB -0.345 38.044 38.487 -0.164 0.000 0.983 102 N HN 0.212 nan 8.380 nan 0.000 0.429 103 F N 1.549 121.497 119.950 -0.003 0.000 2.216 103 F HA -0.052 4.474 4.527 -0.002 0.000 0.300 103 F C 2.220 178.023 175.800 0.005 0.000 1.085 103 F CA 0.758 58.746 58.000 -0.019 0.000 1.326 103 F CB -0.530 38.444 39.000 -0.042 0.000 1.027 103 F HN -0.056 nan 8.300 nan 0.000 0.497 104 K N 0.307 120.801 120.400 0.156 0.000 2.062 104 K HA -0.044 4.275 4.320 -0.002 0.000 0.205 104 K C 2.092 178.728 176.600 0.061 0.000 1.051 104 K CA 0.808 57.157 56.287 0.103 0.000 0.941 104 K CB -0.467 32.072 32.500 0.064 0.000 0.719 104 K HN 0.192 nan 8.250 nan 0.000 0.440 105 L N 0.336 121.550 121.223 -0.015 0.000 2.042 105 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 105 L C 2.253 179.155 176.870 0.053 0.000 1.076 105 L CA 0.699 55.474 54.840 -0.108 0.000 0.749 105 L CB -0.504 41.300 42.059 -0.424 0.000 0.893 105 L HN 0.181 nan 8.230 nan 0.000 0.432 106 L N 0.390 121.668 121.223 0.091 0.000 2.046 106 L HA -0.057 4.282 4.340 -0.002 0.000 0.208 106 L C 2.368 179.317 176.870 0.130 0.000 1.077 106 L CA 2.135 57.054 54.840 0.132 0.000 0.747 106 L CB -1.181 40.976 42.059 0.164 0.000 0.896 106 L HN 0.128 nan 8.230 nan 0.000 0.432 107 G N -0.960 107.931 108.800 0.153 0.000 2.418 107 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.217 107 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.217 107 G C 1.468 176.444 174.900 0.126 0.000 1.158 107 G CA 0.973 46.172 45.100 0.164 0.000 0.771 107 G HN 0.567 nan 8.290 nan 0.000 0.545 108 N N -0.273 118.500 118.700 0.122 0.000 2.106 108 N HA -0.085 4.654 4.740 -0.002 0.000 0.188 108 N C 2.252 177.830 175.510 0.113 0.000 1.029 108 N CA 0.883 54.006 53.050 0.122 0.000 0.848 108 N CB -0.068 38.492 38.487 0.122 0.000 1.007 108 N HN 0.133 nan 8.380 nan 0.000 0.423 109 V N 2.254 122.245 119.914 0.127 0.000 2.392 109 V HA -0.201 3.918 4.120 -0.002 0.000 0.249 109 V C 2.239 178.352 176.094 0.032 0.000 1.059 109 V CA 1.176 63.535 62.300 0.099 0.000 1.051 109 V CB -0.503 31.399 31.823 0.131 0.000 0.658 109 V HN 0.431 nan 8.190 nan 0.000 0.455 110 L N -0.030 121.203 121.223 0.017 0.000 2.042 110 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 110 L C 2.438 179.259 176.870 -0.083 0.000 1.076 110 L CA 2.086 56.894 54.840 -0.053 0.000 0.749 110 L CB -0.413 41.576 42.059 -0.117 0.000 0.893 110 L HN 0.236 nan 8.230 nan 0.000 0.432 111 V N -0.474 119.430 119.914 -0.017 0.000 2.407 111 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 111 V C 2.679 178.730 176.094 -0.071 0.000 1.055 111 V CA 1.347 63.637 62.300 -0.016 0.000 1.049 111 V CB -0.285 31.635 31.823 0.162 0.000 0.662 111 V HN 0.285 nan 8.190 nan 0.000 0.455 112 V N -0.393 119.514 119.914 -0.011 0.000 2.343 112 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 112 V C 2.428 178.475 176.094 -0.078 0.000 1.051 112 V CA 1.848 64.142 62.300 -0.009 0.000 1.036 112 V CB -0.325 31.510 31.823 0.021 0.000 0.654 112 V HN 0.408 nan 8.190 nan 0.000 0.451 113 V N -0.228 119.630 119.914 -0.094 0.000 2.343 113 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 113 V C 2.298 178.298 176.094 -0.156 0.000 1.051 113 V CA 1.990 64.227 62.300 -0.105 0.000 1.036 113 V CB -0.494 31.278 31.823 -0.084 0.000 0.654 113 V HN 0.444 nan 8.190 nan 0.000 0.451 114 L N -0.179 120.869 121.223 -0.292 0.000 2.046 114 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 114 L C 2.742 179.329 176.870 -0.471 0.000 1.077 114 L CA 1.537 56.121 54.840 -0.427 0.000 0.747 114 L CB -0.817 40.708 42.059 -0.891 0.000 0.896 114 L HN 0.375 nan 8.230 nan 0.000 0.432 115 A N -0.048 122.429 122.820 -0.571 0.000 1.877 115 A HA -0.253 4.066 4.320 -0.002 0.000 0.216 115 A C 2.432 180.012 177.584 -0.006 0.000 1.186 115 A CA 1.726 53.680 52.037 -0.139 0.000 0.620 115 A CB -0.586 18.479 19.000 0.109 0.000 0.822 115 A HN 0.300 nan 8.150 nan 0.000 0.443 116 R N -0.304 120.167 120.500 -0.048 0.000 2.083 116 R HA -0.140 4.199 4.340 -0.002 0.000 0.237 116 R C 1.818 178.080 176.300 -0.063 0.000 1.137 116 R CA 1.762 57.839 56.100 -0.039 0.000 0.951 116 R CB -0.306 29.961 30.300 -0.055 0.000 0.851 116 R HN 0.594 nan 8.270 nan 0.000 0.434 117 N N -0.782 117.862 118.700 -0.093 0.000 2.396 117 N HA -0.107 4.632 4.740 -0.002 0.000 0.180 117 N C 0.877 176.105 175.510 -0.470 0.000 1.028 117 N CA 1.040 53.935 53.050 -0.260 0.000 0.893 117 N CB 0.141 38.457 38.487 -0.285 0.000 0.967 117 N HN 0.193 nan 8.380 nan 0.000 0.440 118 F N 0.104 120.039 119.950 -0.025 0.000 2.706 118 F HA 0.276 4.801 4.527 -0.002 0.000 0.308 118 F C 1.801 177.663 175.800 0.103 0.000 1.095 118 F CA 0.099 58.144 58.000 0.075 0.000 1.244 118 F CB 0.149 39.301 39.000 0.254 0.000 1.063 118 F HN -0.066 nan 8.300 nan 0.000 0.582 119 G N 1.265 110.177 108.800 0.188 0.000 2.594 119 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.297 119 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.297 119 G C 1.330 176.352 174.900 0.203 0.000 1.273 119 G CA 0.447 45.635 45.100 0.146 0.000 0.974 119 G HN 0.145 nan 8.290 nan 0.000 0.552 120 K N 0.690 121.176 120.400 0.144 0.000 2.218 120 K HA -0.139 4.180 4.320 -0.002 0.000 0.205 120 K C 2.329 179.024 176.600 0.157 0.000 1.046 120 K CA 1.737 58.099 56.287 0.124 0.000 0.933 120 K CB -0.326 32.225 32.500 0.084 0.000 0.728 120 K HN 0.701 nan 8.250 nan 0.000 0.454 121 E N -0.291 120.046 120.200 0.229 0.000 2.209 121 E HA -0.159 4.191 4.350 -0.002 0.000 0.196 121 E C -0.068 176.705 176.600 0.287 0.000 0.993 121 E CA 0.333 56.902 56.400 0.282 0.000 0.819 121 E CB -0.011 29.941 29.700 0.419 0.000 0.745 121 E HN 0.070 nan 8.360 nan 0.000 0.477 122 F N 2.375 122.385 119.950 0.101 0.000 2.605 122 F HA 0.104 4.631 4.527 -0.001 0.000 0.352 122 F C 0.072 175.822 175.800 -0.083 0.000 1.236 122 F CA -0.498 57.437 58.000 -0.108 0.000 1.267 122 F CB -0.359 38.591 39.000 -0.084 0.000 1.632 122 F HN -0.214 nan 8.300 nan 0.000 0.639 123 T N 2.743 117.148 114.554 -0.247 0.000 2.856 123 T HA 0.163 4.512 4.350 -0.002 0.000 0.306 123 T C -1.636 172.868 174.700 -0.327 0.000 1.062 123 T CA -1.330 60.645 62.100 -0.208 0.000 1.083 123 T CB 1.095 69.890 68.868 -0.123 0.000 0.984 123 T HN 0.239 nan 8.240 nan 0.000 0.542 124 P HA -0.100 nan 4.420 nan 0.000 0.216 124 P C 1.710 178.898 177.300 -0.186 0.000 1.153 124 P CA 0.530 63.528 63.100 -0.171 0.000 0.858 124 P CB -0.130 31.517 31.700 -0.088 0.000 0.789 125 V N -0.937 118.885 119.914 -0.154 0.000 2.427 125 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 125 V C 2.316 178.313 176.094 -0.161 0.000 1.051 125 V CA 1.424 63.650 62.300 -0.123 0.000 1.048 125 V CB -1.049 30.726 31.823 -0.079 0.000 0.666 125 V HN 0.064 nan 8.190 nan 0.000 0.456 126 L N -0.260 120.811 121.223 -0.254 0.000 2.109 126 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 126 L C 2.437 179.089 176.870 -0.364 0.000 1.086 126 L CA 1.827 56.495 54.840 -0.287 0.000 0.760 126 L CB -0.817 41.002 42.059 -0.400 0.000 0.910 126 L HN 0.330 nan 8.230 nan 0.000 0.437 127 Q N -0.531 118.862 119.800 -0.678 0.000 2.077 127 Q HA -0.276 4.063 4.340 -0.002 0.000 0.206 127 Q C 2.097 178.017 176.000 -0.133 0.000 0.989 127 Q CA 2.233 57.654 55.803 -0.636 0.000 0.853 127 Q CB -0.179 28.224 28.738 -0.558 0.000 0.907 127 Q HN 0.639 nan 8.270 nan 0.000 0.418 128 A N 1.255 124.000 122.820 -0.124 0.000 1.883 128 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 128 A C 1.680 179.257 177.584 -0.013 0.000 1.186 128 A CA 1.957 53.968 52.037 -0.044 0.000 0.624 128 A CB -0.699 18.269 19.000 -0.054 0.000 0.822 128 A HN 0.479 nan 8.150 nan 0.000 0.444 129 D N -1.069 119.313 120.400 -0.030 0.000 2.144 129 D HA -0.125 4.514 4.640 -0.002 0.000 0.199 129 D C 1.547 177.804 176.300 -0.071 0.000 0.984 129 D CA 1.009 54.977 54.000 -0.055 0.000 0.834 129 D CB -0.452 40.302 40.800 -0.076 0.000 0.955 129 D HN 0.464 nan 8.370 nan 0.000 0.465 130 F N 1.309 121.248 119.950 -0.018 0.000 2.234 130 F HA -0.118 4.408 4.527 -0.002 0.000 0.299 130 F C 2.494 178.342 175.800 0.079 0.000 1.087 130 F CA 0.910 58.946 58.000 0.061 0.000 1.340 130 F CB 0.080 39.163 39.000 0.139 0.000 1.031 130 F HN -0.124 nan 8.300 nan 0.000 0.500 131 Q N 0.135 120.058 119.800 0.205 0.000 2.172 131 Q HA -0.162 4.177 4.340 -0.002 0.000 0.200 131 Q C 2.170 178.224 176.000 0.090 0.000 0.964 131 Q CA 1.136 57.028 55.803 0.150 0.000 0.855 131 Q CB -0.326 28.471 28.738 0.098 0.000 0.918 131 Q HN 0.402 nan 8.270 nan 0.000 0.444 132 K N -0.038 120.383 120.400 0.036 0.000 2.026 132 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 132 K C 2.208 178.800 176.600 -0.014 0.000 1.048 132 K CA 1.282 57.567 56.287 -0.003 0.000 0.929 132 K CB -0.098 32.379 32.500 -0.039 0.000 0.713 132 K HN -0.037 nan 8.250 nan 0.000 0.439 133 V N 1.223 121.109 119.914 -0.046 0.000 2.233 133 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 133 V C 2.334 178.460 176.094 0.053 0.000 1.050 133 V CA 2.160 64.424 62.300 -0.060 0.000 1.010 133 V CB -0.774 30.920 31.823 -0.216 0.000 0.637 133 V HN 0.324 nan 8.190 nan 0.000 0.444 134 V N -0.583 119.449 119.914 0.197 0.000 2.594 134 V HA -0.141 3.978 4.120 -0.002 0.000 0.253 134 V C 2.353 178.517 176.094 0.117 0.000 1.069 134 V CA 1.998 64.456 62.300 0.264 0.000 1.082 134 V CB -1.244 30.770 31.823 0.318 0.000 0.680 134 V HN 0.412 nan 8.190 nan 0.000 0.469 135 A N 1.157 124.022 122.820 0.076 0.000 1.929 135 A HA 0.191 4.510 4.320 -0.002 0.000 0.216 135 A C 2.377 179.965 177.584 0.006 0.000 1.176 135 A CA 1.501 53.568 52.037 0.050 0.000 0.628 135 A CB -1.346 17.681 19.000 0.046 0.000 0.816 135 A HN 0.679 nan 8.150 nan 0.000 0.444 136 G N -0.386 108.397 108.800 -0.029 0.000 2.418 136 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.217 136 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.217 136 G C 1.489 176.287 174.900 -0.169 0.000 1.158 136 G CA 1.289 46.346 45.100 -0.072 0.000 0.771 136 G HN 0.296 nan 8.290 nan 0.000 0.545 137 V N 1.527 121.283 119.914 -0.263 0.000 2.358 137 V HA -0.095 4.024 4.120 -0.002 0.000 0.246 137 V C 3.319 179.124 176.094 -0.481 0.000 1.047 137 V CA 1.913 63.855 62.300 -0.596 0.000 1.035 137 V CB -0.822 30.511 31.823 -0.817 0.000 0.658 137 V HN 0.463 nan 8.190 nan 0.000 0.452 138 A N 0.466 123.169 122.820 -0.195 0.000 1.933 138 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 138 A C 2.056 179.633 177.584 -0.010 0.000 1.175 138 A CA 2.039 54.038 52.037 -0.063 0.000 0.628 138 A CB -0.601 18.459 19.000 0.101 0.000 0.814 138 A HN 0.599 nan 8.150 nan 0.000 0.444 139 N N 0.348 119.070 118.700 0.035 0.000 2.216 139 N HA -0.035 4.704 4.740 -0.002 0.000 0.183 139 N C 1.910 177.507 175.510 0.146 0.000 1.017 139 N CA 1.419 54.610 53.050 0.235 0.000 0.861 139 N CB -0.599 38.031 38.487 0.239 0.000 0.986 139 N HN 0.454 nan 8.380 nan 0.000 0.428 140 A N 1.184 123.939 122.820 -0.108 0.000 1.858 140 A HA -0.074 4.246 4.320 -0.002 0.000 0.216 140 A C 2.333 179.787 177.584 -0.218 0.000 1.190 140 A CA 1.063 52.966 52.037 -0.222 0.000 0.617 140 A CB -0.876 17.971 19.000 -0.255 0.000 0.827 140 A HN 0.187 nan 8.150 nan 0.000 0.443 141 L N -0.696 120.283 121.223 -0.408 0.000 2.131 141 L HA -0.138 4.201 4.340 -0.002 0.000 0.210 141 L C 2.744 179.385 176.870 -0.381 0.000 1.092 141 L CA 1.309 55.806 54.840 -0.571 0.000 0.759 141 L CB -0.231 41.131 42.059 -1.163 0.000 0.903 141 L HN 0.405 nan 8.230 nan 0.000 0.435 142 A N -2.333 120.392 122.820 -0.158 0.000 2.238 142 A HA -0.124 4.195 4.320 -0.002 0.000 0.208 142 A C 1.760 179.126 177.584 -0.363 0.000 1.177 142 A CA 0.365 52.412 52.037 0.017 0.000 0.804 142 A CB -0.699 18.333 19.000 0.052 0.000 0.823 142 A HN 0.384 nan 8.150 nan 0.000 0.482 143 H N 0.728 119.579 119.070 -0.366 0.000 2.394 143 H HA -0.112 4.444 4.556 -0.001 0.000 0.297 143 H C 1.528 176.744 175.328 -0.186 0.000 1.113 143 H CA 1.786 57.704 56.048 -0.216 0.000 1.277 143 H CB 0.133 29.850 29.762 -0.075 0.000 1.370 143 H HN 0.257 nan 8.280 nan 0.000 0.506 144 R N 0.068 120.435 120.500 -0.222 0.000 2.346 144 R HA -0.035 4.304 4.340 -0.002 0.000 0.199 144 R C 0.594 176.699 176.300 -0.324 0.000 1.015 144 R CA 0.367 56.304 56.100 -0.272 0.000 1.058 144 R CB -0.461 29.661 30.300 -0.296 0.000 0.921 144 R HN 0.497 nan 8.270 nan 0.000 0.475 145 Y N -1.085 119.178 120.300 -0.062 0.000 2.583 145 Y HA 0.177 4.726 4.550 -0.002 0.000 0.270 145 Y C 1.340 177.241 175.900 0.002 0.000 1.113 145 Y CA -0.529 57.553 58.100 -0.031 0.000 1.307 145 Y CB -0.830 37.611 38.460 -0.031 0.000 1.369 145 Y HN -0.001 nan 8.280 nan 0.000 0.506 146 H N 0.000 119.128 119.070 0.097 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 146 H CB 0.000 29.631 29.762 -0.219 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496