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_D 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 0.000 176.273 176.300 -0.045 0.000 1.140 2 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 2 M CB 0.000 32.573 32.600 -0.046 0.000 1.302 3 L N 2.424 123.611 121.223 -0.059 0.000 2.499 3 L HA 0.183 4.523 4.340 -0.000 0.000 0.281 3 L C 0.823 177.661 176.870 -0.052 0.000 1.234 3 L CA 0.977 55.777 54.840 -0.067 0.000 0.839 3 L CB -0.205 41.798 42.059 -0.094 0.000 1.104 3 L HN 0.845 nan 8.230 nan 0.000 0.500 4 T N -0.371 114.154 114.554 -0.048 0.000 2.770 4 T HA 0.400 4.750 4.350 -0.000 0.000 0.281 4 T C 1.225 175.901 174.700 -0.040 0.000 0.981 4 T CA 0.094 62.172 62.100 -0.038 0.000 0.955 4 T CB 0.926 69.775 68.868 -0.032 0.000 1.060 4 T HN 0.610 nan 8.240 nan 0.000 0.531 5 A N -0.316 122.486 122.820 -0.031 0.000 2.015 5 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 5 A C 2.284 179.851 177.584 -0.029 0.000 1.163 5 A CA 1.712 53.732 52.037 -0.029 0.000 0.646 5 A CB -1.134 17.853 19.000 -0.021 0.000 0.806 5 A HN 1.020 nan 8.150 nan 0.000 0.448 6 E N 0.603 120.787 120.200 -0.028 0.000 2.023 6 E HA -0.276 4.073 4.350 -0.000 0.000 0.196 6 E C 1.695 178.274 176.600 -0.034 0.000 1.003 6 E CA 1.727 58.112 56.400 -0.026 0.000 0.809 6 E CB -0.324 29.360 29.700 -0.026 0.000 0.755 6 E HN 0.743 nan 8.360 nan 0.000 0.449 7 E N 0.361 120.532 120.200 -0.048 0.000 2.150 7 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 7 E C 2.179 178.726 176.600 -0.088 0.000 0.985 7 E CA 0.689 57.046 56.400 -0.071 0.000 0.814 7 E CB -0.016 29.637 29.700 -0.078 0.000 0.752 7 E HN 0.201 nan 8.360 nan 0.000 0.466 8 K N 0.860 121.217 120.400 -0.072 0.000 2.026 8 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 8 K C 2.180 178.747 176.600 -0.055 0.000 1.048 8 K CA 1.145 57.387 56.287 -0.076 0.000 0.929 8 K CB -0.098 32.367 32.500 -0.058 0.000 0.713 8 K HN 0.068 nan 8.250 nan 0.000 0.439 9 A N 1.101 123.902 122.820 -0.031 0.000 1.858 9 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 9 A C 2.315 179.909 177.584 0.017 0.000 1.190 9 A CA 2.064 54.100 52.037 -0.003 0.000 0.617 9 A CB -1.004 17.997 19.000 0.001 0.000 0.827 9 A HN 0.415 nan 8.150 nan 0.000 0.443 10 A N -0.776 122.044 122.820 0.001 0.000 1.859 10 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 10 A C 2.312 179.931 177.584 0.058 0.000 1.198 10 A CA 2.038 54.089 52.037 0.024 0.000 0.629 10 A CB -1.326 17.662 19.000 -0.020 0.000 0.830 10 A HN 0.607 nan 8.150 nan 0.000 0.446 11 V N -0.242 119.635 119.914 -0.062 0.000 2.282 11 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 11 V C 2.776 178.901 176.094 0.052 0.000 1.057 11 V CA 2.842 65.021 62.300 -0.202 0.000 1.032 11 V CB -0.874 30.659 31.823 -0.483 0.000 0.645 11 V HN 0.701 nan 8.190 nan 0.000 0.447 12 T N -0.054 114.529 114.554 0.047 0.000 2.777 12 T HA -0.119 4.230 4.350 -0.000 0.000 0.266 12 T C 1.946 176.775 174.700 0.216 0.000 1.040 12 T CA 1.479 63.656 62.100 0.129 0.000 1.141 12 T CB -0.431 68.469 68.868 0.052 0.000 0.868 12 T HN 0.618 nan 8.240 nan 0.000 0.444 13 A N 1.151 124.081 122.820 0.184 0.000 1.877 13 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 13 A C 2.021 179.742 177.584 0.228 0.000 1.186 13 A CA 1.358 53.500 52.037 0.175 0.000 0.620 13 A CB -1.026 18.058 19.000 0.140 0.000 0.822 13 A HN 0.474 nan 8.150 nan 0.000 0.443 14 F N -0.647 119.403 119.950 0.166 0.000 2.095 14 F HA -0.221 4.305 4.527 -0.000 0.000 0.298 14 F C 2.237 178.147 175.800 0.183 0.000 1.104 14 F CA 1.938 60.031 58.000 0.156 0.000 1.232 14 F CB -0.414 38.736 39.000 0.250 0.000 0.987 14 F HN 0.529 nan 8.300 nan 0.000 0.475 15 W N 1.581 123.005 121.300 0.206 0.000 2.331 15 W HA -0.204 4.456 4.660 -0.000 0.000 0.291 15 W C 2.199 178.700 176.519 -0.030 0.000 1.214 15 W CA 1.425 58.841 57.345 0.119 0.000 1.228 15 W CB -0.859 28.757 29.460 0.260 0.000 1.135 15 W HN 0.225 nan 8.180 nan 0.000 0.537 16 G N 0.703 109.553 108.800 0.083 0.000 2.475 16 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.220 16 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.220 16 G C 1.452 176.271 174.900 -0.136 0.000 1.125 16 G CA 1.047 46.139 45.100 -0.013 0.000 0.755 16 G HN 0.278 nan 8.290 nan 0.000 0.565 17 K N -0.423 119.847 120.400 -0.217 0.000 2.379 17 K HA 0.221 4.541 4.320 -0.000 0.000 0.194 17 K C 0.333 176.819 176.600 -0.189 0.000 1.031 17 K CA -0.331 55.846 56.287 -0.184 0.000 1.037 17 K CB 0.772 33.190 32.500 -0.138 0.000 0.824 17 K HN 0.135 nan 8.250 nan 0.000 0.516 18 V N 2.823 122.481 119.914 -0.427 0.000 2.521 18 V HA 0.005 4.125 4.120 -0.000 0.000 0.286 18 V C 0.594 176.457 176.094 -0.385 0.000 1.034 18 V CA -0.270 61.764 62.300 -0.444 0.000 1.045 18 V CB 0.880 32.101 31.823 -1.003 0.000 0.974 18 V HN 0.083 nan 8.190 nan 0.000 0.480 19 K N 4.693 124.950 120.400 -0.239 0.000 2.142 19 K HA 0.182 4.501 4.320 -0.000 0.000 0.250 19 K C 0.995 177.478 176.600 -0.194 0.000 1.148 19 K CA 0.003 56.171 56.287 -0.198 0.000 1.040 19 K CB 0.651 33.057 32.500 -0.157 0.000 1.569 19 K HN 0.593 nan 8.250 nan 0.000 0.361 20 V N 2.533 122.315 119.914 -0.220 0.000 2.313 20 V HA -0.354 3.766 4.120 -0.000 0.000 0.253 20 V C 1.693 177.743 176.094 -0.073 0.000 1.070 20 V CA 2.092 64.303 62.300 -0.148 0.000 1.057 20 V CB -0.275 31.493 31.823 -0.092 0.000 0.653 20 V HN 0.637 nan 8.190 nan 0.000 0.450 21 D N 0.025 120.385 120.400 -0.068 0.000 2.120 21 D HA -0.204 4.436 4.640 -0.000 0.000 0.191 21 D C 2.140 178.413 176.300 -0.044 0.000 0.994 21 D CA 1.915 55.889 54.000 -0.043 0.000 0.838 21 D CB -0.312 40.461 40.800 -0.046 0.000 0.976 21 D HN 0.619 nan 8.370 nan 0.000 0.447 22 E N 0.516 120.676 120.200 -0.067 0.000 2.031 22 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 22 E C 2.452 179.010 176.600 -0.071 0.000 0.994 22 E CA 0.729 57.087 56.400 -0.071 0.000 0.800 22 E CB -0.141 29.503 29.700 -0.094 0.000 0.752 22 E HN 0.026 nan 8.360 nan 0.000 0.447 23 V N 1.263 121.123 119.914 -0.089 0.000 2.287 23 V HA -0.253 3.866 4.120 -0.000 0.000 0.248 23 V C 2.378 178.443 176.094 -0.048 0.000 1.053 23 V CA 2.111 64.362 62.300 -0.082 0.000 1.027 23 V CB -1.238 30.515 31.823 -0.115 0.000 0.646 23 V HN 0.468 nan 8.190 nan 0.000 0.447 24 G N 0.107 108.891 108.800 -0.027 0.000 2.514 24 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.217 24 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.217 24 G C 1.650 176.560 174.900 0.017 0.000 1.198 24 G CA 1.114 46.223 45.100 0.016 0.000 0.780 24 G HN 0.608 nan 8.290 nan 0.000 0.565 25 G N 0.152 108.955 108.800 0.005 0.000 2.422 25 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 25 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 25 G C 1.592 176.485 174.900 -0.012 0.000 1.146 25 G CA 1.263 46.366 45.100 0.005 0.000 0.769 25 G HN 0.559 nan 8.290 nan 0.000 0.547 26 E N 0.299 120.484 120.200 -0.027 0.000 2.072 26 E HA 0.058 4.408 4.350 -0.000 0.000 0.190 26 E C 2.767 179.348 176.600 -0.031 0.000 0.982 26 E CA 0.808 57.187 56.400 -0.036 0.000 0.803 26 E CB -0.188 29.482 29.700 -0.050 0.000 0.755 26 E HN 0.324 nan 8.360 nan 0.000 0.453 27 A N 1.887 124.694 122.820 -0.022 0.000 1.845 27 A HA -0.182 4.137 4.320 -0.000 0.000 0.215 27 A C 2.254 179.839 177.584 0.002 0.000 1.195 27 A CA 1.176 53.208 52.037 -0.008 0.000 0.616 27 A CB -0.963 18.035 19.000 -0.003 0.000 0.832 27 A HN 0.412 nan 8.150 nan 0.000 0.443 28 L N -0.480 120.746 121.223 0.006 0.000 2.043 28 L HA -0.193 4.146 4.340 -0.000 0.000 0.212 28 L C 2.575 179.395 176.870 -0.082 0.000 1.075 28 L CA 2.189 57.010 54.840 -0.031 0.000 0.752 28 L CB -1.221 40.827 42.059 -0.019 0.000 0.891 28 L HN 0.505 nan 8.230 nan 0.000 0.432 29 G N -0.667 108.096 108.800 -0.063 0.000 2.446 29 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 29 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 29 G C 1.703 176.560 174.900 -0.072 0.000 1.168 29 G CA 0.579 45.639 45.100 -0.068 0.000 0.771 29 G HN 0.332 nan 8.290 nan 0.000 0.551 30 R N -0.677 119.787 120.500 -0.061 0.000 2.092 30 R HA 0.048 4.388 4.340 -0.000 0.000 0.231 30 R C 2.494 178.739 176.300 -0.091 0.000 1.119 30 R CA 0.881 56.936 56.100 -0.075 0.000 0.970 30 R CB -0.428 29.838 30.300 -0.057 0.000 0.864 30 R HN 0.370 nan 8.270 nan 0.000 0.440 31 L N 1.139 122.342 121.223 -0.035 0.000 1.989 31 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 31 L C 1.909 178.745 176.870 -0.056 0.000 1.071 31 L CA 1.761 56.620 54.840 0.032 0.000 0.749 31 L CB -0.348 41.751 42.059 0.065 0.000 0.890 31 L HN 0.145 nan 8.230 nan 0.000 0.431 32 L N -1.774 119.396 121.223 -0.089 0.000 2.131 32 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 32 L C 2.338 179.134 176.870 -0.124 0.000 1.092 32 L CA 0.887 55.667 54.840 -0.101 0.000 0.759 32 L CB -0.601 41.392 42.059 -0.110 0.000 0.903 32 L HN 0.171 nan 8.230 nan 0.000 0.435 33 V N -1.072 118.761 119.914 -0.135 0.000 2.379 33 V HA -0.146 3.974 4.120 -0.000 0.000 0.243 33 V C 2.305 178.270 176.094 -0.215 0.000 1.035 33 V CA 1.045 63.263 62.300 -0.137 0.000 1.035 33 V CB 0.258 32.016 31.823 -0.109 0.000 0.673 33 V HN 0.150 nan 8.190 nan 0.000 0.457 34 V N -1.415 118.296 119.914 -0.339 0.000 2.379 34 V HA -0.107 4.012 4.120 -0.000 0.000 0.245 34 V C 0.758 176.347 176.094 -0.842 0.000 1.044 34 V CA 1.302 63.234 62.300 -0.614 0.000 1.036 34 V CB -0.534 30.825 31.823 -0.772 0.000 0.664 34 V HN 0.596 nan 8.190 nan 0.000 0.453 35 Y N -0.364 119.721 120.300 -0.359 0.000 2.837 35 Y HA 0.410 4.960 4.550 -0.000 0.000 0.356 35 Y C -1.842 173.490 175.900 -0.946 0.000 1.035 35 Y CA -3.269 54.289 58.100 -0.904 0.000 1.165 35 Y CB 0.287 38.145 38.460 -1.003 0.000 1.147 35 Y HN 0.168 nan 8.280 nan 0.000 0.628 36 P HA -0.210 nan 4.420 nan 0.000 0.217 36 P C 1.351 178.625 177.300 -0.043 0.000 1.148 36 P CA 1.769 64.790 63.100 -0.132 0.000 0.828 36 P CB -0.057 31.658 31.700 0.025 0.000 0.783 37 W N 0.393 121.778 121.300 0.142 0.000 2.465 37 W HA -0.080 4.579 4.660 -0.000 0.000 0.268 37 W C 1.560 178.198 176.519 0.198 0.000 1.242 37 W CA 1.576 58.994 57.345 0.122 0.000 1.248 37 W CB -2.477 27.046 29.460 0.104 0.000 1.118 37 W HN -0.055 nan 8.180 nan 0.000 0.587 38 T N -1.583 112.832 114.554 -0.231 0.000 2.929 38 T HA -0.217 4.133 4.350 -0.000 0.000 0.271 38 T C 1.572 176.496 174.700 0.374 0.000 1.085 38 T CA 1.615 63.834 62.100 0.197 0.000 1.125 38 T CB -0.647 68.230 68.868 0.014 0.000 0.874 38 T HN 0.468 nan 8.240 nan 0.000 0.494 39 Q N 0.517 120.425 119.800 0.179 0.000 2.234 39 Q HA -0.065 4.275 4.340 -0.000 0.000 0.206 39 Q C 2.457 178.535 176.000 0.130 0.000 0.980 39 Q CA 1.076 56.984 55.803 0.176 0.000 0.869 39 Q CB -0.270 28.516 28.738 0.080 0.000 0.912 39 Q HN 0.574 nan 8.270 nan 0.000 0.436 40 R N 0.058 120.581 120.500 0.037 0.000 2.152 40 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 40 R C 1.101 177.215 176.300 -0.310 0.000 1.117 40 R CA 1.059 57.058 56.100 -0.170 0.000 0.981 40 R CB 0.032 30.154 30.300 -0.296 0.000 0.870 40 R HN 0.207 nan 8.270 nan 0.000 0.451 41 F N -1.305 118.554 119.950 -0.153 0.000 2.710 41 F HA 0.111 4.638 4.527 -0.001 0.000 0.298 41 F C 0.477 175.827 175.800 -0.749 0.000 1.137 41 F CA 0.292 58.017 58.000 -0.458 0.000 1.444 41 F CB 0.346 38.973 39.000 -0.622 0.000 1.111 41 F HN -0.083 nan 8.300 nan 0.000 0.580 42 F N -0.258 119.632 119.950 -0.099 0.000 2.850 42 F HA 0.230 4.757 4.527 -0.001 0.000 0.329 42 F C 1.127 176.852 175.800 -0.125 0.000 1.182 42 F CA -0.780 56.995 58.000 -0.375 0.000 1.270 42 F CB -0.417 38.167 39.000 -0.694 0.000 0.979 42 F HN -0.143 nan 8.300 nan 0.000 0.506 43 E N -0.487 119.758 120.200 0.076 0.000 2.160 43 E HA -0.196 4.153 4.350 -0.000 0.000 0.195 43 E C 1.905 178.601 176.600 0.160 0.000 0.991 43 E CA 1.576 58.033 56.400 0.095 0.000 0.810 43 E CB -0.805 28.916 29.700 0.036 0.000 0.742 43 E HN 0.319 nan 8.360 nan 0.000 0.466 44 S N -0.013 115.822 115.700 0.224 0.000 2.515 44 S HA -0.000 4.469 4.470 -0.000 0.000 0.231 44 S C 1.137 175.981 174.600 0.407 0.000 0.987 44 S CA 0.220 58.587 58.200 0.278 0.000 0.936 44 S CB -0.264 63.106 63.200 0.283 0.000 0.766 44 S HN 0.113 nan 8.310 nan 0.000 0.528 45 F N 2.592 122.607 119.950 0.109 0.000 2.811 45 F HA 0.378 4.905 4.527 -0.000 0.000 0.301 45 F C 1.912 177.748 175.800 0.060 0.000 1.151 45 F CA -0.298 57.759 58.000 0.094 0.000 1.412 45 F CB -0.758 38.309 39.000 0.112 0.000 1.113 45 F HN 0.442 nan 8.300 nan 0.000 0.579 46 G N -0.064 108.869 108.800 0.222 0.000 2.601 46 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.224 46 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.224 46 G C -0.815 174.151 174.900 0.110 0.000 1.171 46 G CA -0.322 44.853 45.100 0.125 0.000 1.009 46 G HN 0.154 nan 8.290 nan 0.000 0.589 47 D N 1.487 121.936 120.400 0.081 0.000 2.339 47 D HA 0.530 5.170 4.640 -0.000 0.000 0.256 47 D C 1.162 177.500 176.300 0.063 0.000 1.214 47 D CA 0.127 54.163 54.000 0.060 0.000 0.877 47 D CB 0.219 41.044 40.800 0.041 0.000 1.111 47 D HN 0.485 nan 8.370 nan 0.000 0.478 48 L N 2.788 124.045 121.223 0.056 0.000 3.333 48 L HA 0.091 4.431 4.340 -0.000 0.000 0.299 48 L C 1.979 178.865 176.870 0.026 0.000 1.256 48 L CA -0.235 54.631 54.840 0.042 0.000 1.037 48 L CB 0.121 42.211 42.059 0.052 0.000 1.423 48 L HN 0.326 nan 8.230 nan 0.000 0.605 49 S N -0.275 115.440 115.700 0.026 0.000 2.372 49 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 49 S C 1.146 175.752 174.600 0.010 0.000 1.044 49 S CA 1.671 59.883 58.200 0.019 0.000 1.050 49 S CB -0.715 62.496 63.200 0.018 0.000 0.901 49 S HN 0.567 nan 8.310 nan 0.000 0.447 50 T N -3.397 111.160 114.554 0.005 0.000 2.907 50 T HA 0.837 5.186 4.350 -0.000 0.000 0.290 50 T C 1.078 175.772 174.700 -0.011 0.000 1.066 50 T CA -0.425 61.673 62.100 -0.003 0.000 1.012 50 T CB 1.475 70.341 68.868 -0.002 0.000 1.184 50 T HN 0.274 nan 8.240 nan 0.000 0.522 51 A N 1.107 123.916 122.820 -0.019 0.000 1.865 51 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 51 A C 1.931 179.502 177.584 -0.022 0.000 1.191 51 A CA 2.143 54.163 52.037 -0.028 0.000 0.623 51 A CB -1.277 17.703 19.000 -0.033 0.000 0.826 51 A HN 0.939 nan 8.150 nan 0.000 0.444 52 D N 0.285 120.675 120.400 -0.016 0.000 2.106 52 D HA -0.168 4.472 4.640 -0.000 0.000 0.191 52 D C 2.267 178.562 176.300 -0.008 0.000 0.997 52 D CA 1.752 55.744 54.000 -0.013 0.000 0.834 52 D CB -0.730 40.064 40.800 -0.010 0.000 0.956 52 D HN 0.455 nan 8.370 nan 0.000 0.448 53 A N 1.113 123.932 122.820 -0.002 0.000 1.873 53 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 53 A C 2.676 180.265 177.584 0.009 0.000 1.193 53 A CA 1.907 53.948 52.037 0.006 0.000 0.629 53 A CB -1.020 17.987 19.000 0.012 0.000 0.826 53 A HN 0.152 nan 8.150 nan 0.000 0.447 54 V N 0.124 120.039 119.914 0.002 0.000 2.252 54 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 54 V C 2.711 178.800 176.094 -0.008 0.000 1.056 54 V CA 2.256 64.554 62.300 -0.003 0.000 1.022 54 V CB -0.698 31.111 31.823 -0.023 0.000 0.641 54 V HN 0.544 nan 8.190 nan 0.000 0.445 55 M N 0.113 119.703 119.600 -0.017 0.000 2.213 55 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 55 M C 1.588 177.881 176.300 -0.011 0.000 1.062 55 M CA 1.429 56.717 55.300 -0.020 0.000 1.105 55 M CB -1.342 31.242 32.600 -0.027 0.000 1.385 55 M HN 0.440 nan 8.290 nan 0.000 0.417 56 N N 0.413 119.110 118.700 -0.005 0.000 2.280 56 N HA -0.004 4.736 4.740 -0.000 0.000 0.192 56 N C 0.353 175.867 175.510 0.007 0.000 1.109 56 N CA -0.003 53.046 53.050 -0.002 0.000 0.855 56 N CB -0.059 38.425 38.487 -0.005 0.000 0.974 56 N HN 0.326 nan 8.380 nan 0.000 0.482 57 N N 2.727 121.438 118.700 0.018 0.000 2.452 57 N HA 0.039 4.778 4.740 -0.000 0.000 0.266 57 N C -1.775 173.752 175.510 0.028 0.000 1.209 57 N CA -1.191 51.879 53.050 0.035 0.000 0.929 57 N CB 1.622 40.150 38.487 0.068 0.000 1.063 57 N HN -0.037 nan 8.380 nan 0.000 0.472 58 P HA -0.062 nan 4.420 nan 0.000 0.219 58 P C 0.848 178.134 177.300 -0.023 0.000 1.150 58 P CA 1.305 64.399 63.100 -0.009 0.000 0.814 58 P CB 0.369 32.057 31.700 -0.021 0.000 0.787 59 K N -0.585 119.777 120.400 -0.064 0.000 2.103 59 K HA -0.021 4.298 4.320 -0.000 0.000 0.204 59 K C 1.993 178.625 176.600 0.054 0.000 1.052 59 K CA 0.959 57.119 56.287 -0.212 0.000 0.945 59 K CB -0.883 31.221 32.500 -0.661 0.000 0.722 59 K HN 0.053 nan 8.250 nan 0.000 0.443 60 V N 2.058 122.090 119.914 0.198 0.000 2.261 60 V HA -0.258 3.861 4.120 -0.000 0.000 0.246 60 V C 2.190 178.366 176.094 0.136 0.000 1.047 60 V CA 1.733 64.164 62.300 0.219 0.000 1.015 60 V CB -0.345 31.535 31.823 0.094 0.000 0.642 60 V HN 0.296 nan 8.190 nan 0.000 0.446 61 K N 0.064 120.508 120.400 0.073 0.000 2.020 61 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 61 K C 2.288 178.925 176.600 0.061 0.000 1.050 61 K CA 1.776 58.090 56.287 0.045 0.000 0.929 61 K CB -0.558 31.952 32.500 0.017 0.000 0.714 61 K HN 0.482 nan 8.250 nan 0.000 0.443 62 A N 0.695 123.552 122.820 0.062 0.000 1.883 62 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 62 A C 1.985 179.635 177.584 0.111 0.000 1.186 62 A CA 2.074 54.146 52.037 0.059 0.000 0.624 62 A CB -0.855 18.158 19.000 0.022 0.000 0.822 62 A HN 0.442 nan 8.150 nan 0.000 0.444 63 H N -0.768 118.378 119.070 0.126 0.000 2.423 63 H HA 0.048 4.603 4.556 -0.001 0.000 0.297 63 H C 2.164 177.588 175.328 0.161 0.000 1.075 63 H CA 1.539 57.713 56.048 0.210 0.000 1.342 63 H CB -0.380 29.637 29.762 0.425 0.000 1.395 63 H HN 0.387 nan 8.280 nan 0.000 0.530 64 G N 0.476 109.373 108.800 0.163 0.000 2.442 64 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 64 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 64 G C 1.686 176.620 174.900 0.056 0.000 1.141 64 G CA 0.695 45.854 45.100 0.098 0.000 0.763 64 G HN 0.345 nan 8.290 nan 0.000 0.554 65 K N 0.354 120.776 120.400 0.036 0.000 2.025 65 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 65 K C 2.542 179.160 176.600 0.029 0.000 1.049 65 K CA 0.881 57.186 56.287 0.031 0.000 0.933 65 K CB -0.180 32.333 32.500 0.020 0.000 0.714 65 K HN 0.143 nan 8.250 nan 0.000 0.438 66 K N 0.497 120.877 120.400 -0.033 0.000 2.044 66 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 66 K C 2.131 178.731 176.600 -0.000 0.000 1.049 66 K CA 1.525 57.775 56.287 -0.061 0.000 0.927 66 K CB -0.321 32.048 32.500 -0.219 0.000 0.713 66 K HN 0.006 nan 8.250 nan 0.000 0.443 67 V N 2.134 122.036 119.914 -0.019 0.000 2.233 67 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 67 V C 2.435 178.696 176.094 0.278 0.000 1.050 67 V CA 1.501 63.888 62.300 0.146 0.000 1.010 67 V CB -0.432 31.496 31.823 0.174 0.000 0.637 67 V HN 0.319 nan 8.190 nan 0.000 0.444 68 L N -0.095 121.280 121.223 0.253 0.000 2.127 68 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 68 L C 2.353 179.463 176.870 0.401 0.000 1.089 68 L CA 2.055 57.107 54.840 0.354 0.000 0.757 68 L CB -1.374 40.812 42.059 0.211 0.000 0.899 68 L HN 0.454 nan 8.230 nan 0.000 0.434 69 D N -0.608 119.942 120.400 0.250 0.000 2.097 69 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 69 D C 2.312 178.753 176.300 0.236 0.000 0.989 69 D CA 1.698 55.826 54.000 0.214 0.000 0.827 69 D CB 0.092 40.965 40.800 0.122 0.000 0.966 69 D HN 0.372 nan 8.370 nan 0.000 0.456 70 S N -0.297 115.538 115.700 0.224 0.000 2.400 70 S HA -0.190 4.280 4.470 -0.000 0.000 0.232 70 S C 2.102 176.867 174.600 0.275 0.000 1.025 70 S CA 0.601 58.914 58.200 0.187 0.000 0.993 70 S CB -0.721 62.618 63.200 0.231 0.000 0.808 70 S HN 0.149 nan 8.310 nan 0.000 0.478 71 F N 2.280 122.398 119.950 0.280 0.000 2.102 71 F HA -0.011 4.516 4.527 -0.001 0.000 0.298 71 F C 2.910 178.792 175.800 0.136 0.000 1.105 71 F CA 1.582 59.728 58.000 0.244 0.000 1.239 71 F CB -0.791 38.356 39.000 0.244 0.000 0.991 71 F HN 0.189 nan 8.300 nan 0.000 0.474 72 S N -0.106 115.902 115.700 0.513 0.000 2.374 72 S HA -0.290 4.180 4.470 -0.000 0.000 0.227 72 S C 1.796 176.510 174.600 0.190 0.000 1.037 72 S CA 1.659 60.142 58.200 0.471 0.000 1.024 72 S CB -0.670 62.878 63.200 0.580 0.000 0.861 72 S HN 0.482 nan 8.310 nan 0.000 0.456 73 N N 1.153 119.942 118.700 0.149 0.000 2.084 73 N HA -0.063 4.677 4.740 -0.000 0.000 0.190 73 N C 1.821 177.369 175.510 0.064 0.000 1.030 73 N CA 1.754 54.854 53.050 0.083 0.000 0.849 73 N CB -0.891 37.620 38.487 0.040 0.000 1.012 73 N HN 0.305 nan 8.380 nan 0.000 0.423 74 G N 0.538 109.349 108.800 0.018 0.000 2.469 74 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 74 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 74 G C 1.424 176.312 174.900 -0.021 0.000 1.150 74 G CA 0.993 46.136 45.100 0.073 0.000 0.763 74 G HN 0.257 nan 8.290 nan 0.000 0.561 75 M N 0.167 119.705 119.600 -0.103 0.000 2.267 75 M HA -0.016 4.463 4.480 -0.000 0.000 0.263 75 M C 2.311 178.507 176.300 -0.173 0.000 1.063 75 M CA 1.207 56.394 55.300 -0.188 0.000 1.090 75 M CB -0.602 31.806 32.600 -0.320 0.000 1.392 75 M HN 0.258 nan 8.290 nan 0.000 0.422 76 K N -1.030 119.235 120.400 -0.225 0.000 2.186 76 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 76 K C 0.555 176.789 176.600 -0.610 0.000 1.052 76 K CA 0.657 56.684 56.287 -0.434 0.000 0.965 76 K CB 0.243 32.385 32.500 -0.596 0.000 0.746 76 K HN 0.440 nan 8.250 nan 0.000 0.457 77 H N 0.452 119.485 119.070 -0.061 0.000 2.505 77 H HA 0.127 4.683 4.556 -0.001 0.000 0.260 77 H C 0.950 176.245 175.328 -0.054 0.000 1.232 77 H CA -0.114 55.897 56.048 -0.062 0.000 0.991 77 H CB 0.175 29.886 29.762 -0.086 0.000 1.729 77 H HN 0.057 nan 8.280 nan 0.000 0.561 78 L N 0.053 121.264 121.223 -0.020 0.000 2.349 78 L HA -0.165 4.175 4.340 -0.000 0.000 0.220 78 L C 1.177 178.034 176.870 -0.022 0.000 1.130 78 L CA 1.215 56.033 54.840 -0.037 0.000 0.791 78 L CB 0.162 42.174 42.059 -0.079 0.000 0.918 78 L HN 0.218 nan 8.230 nan 0.000 0.444 79 D N -1.458 118.940 120.400 -0.005 0.000 2.379 79 D HA 0.000 4.640 4.640 -0.000 0.000 0.208 79 D C 0.066 176.365 176.300 -0.002 0.000 1.065 79 D CA 0.505 54.501 54.000 -0.008 0.000 0.848 79 D CB 0.466 41.260 40.800 -0.010 0.000 0.949 79 D HN 0.149 nan 8.370 nan 0.000 0.509 80 D N 0.282 120.689 120.400 0.012 0.000 2.656 80 D HA 0.174 4.813 4.640 -0.000 0.000 0.303 80 D C 0.938 177.239 176.300 0.002 0.000 1.199 80 D CA -0.156 53.839 54.000 -0.007 0.000 0.797 80 D CB 0.130 40.918 40.800 -0.020 0.000 1.170 80 D HN -0.109 nan 8.370 nan 0.000 0.509 81 L N 0.854 122.087 121.223 0.015 0.000 2.240 81 L HA 0.028 4.368 4.340 -0.000 0.000 0.211 81 L C 2.203 179.112 176.870 0.063 0.000 1.106 81 L CA 0.484 55.378 54.840 0.090 0.000 0.793 81 L CB -0.010 42.080 42.059 0.051 0.000 0.927 81 L HN 0.112 nan 8.230 nan 0.000 0.446 82 K N 0.231 120.590 120.400 -0.068 0.000 2.097 82 K HA -0.064 4.255 4.320 -0.000 0.000 0.206 82 K C 2.032 178.513 176.600 -0.199 0.000 1.049 82 K CA 1.442 57.591 56.287 -0.230 0.000 0.933 82 K CB -0.676 31.585 32.500 -0.397 0.000 0.717 82 K HN 0.357 nan 8.250 nan 0.000 0.442 83 G N 0.703 109.422 108.800 -0.135 0.000 2.395 83 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.214 83 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.214 83 G C 1.441 176.250 174.900 -0.152 0.000 1.177 83 G CA 0.872 45.894 45.100 -0.130 0.000 0.794 83 G HN 0.241 nan 8.290 nan 0.000 0.532 84 T N 0.635 115.081 114.554 -0.180 0.000 2.897 84 T HA -0.042 4.308 4.350 -0.000 0.000 0.271 84 T C 1.291 175.681 174.700 -0.517 0.000 1.084 84 T CA 0.785 62.671 62.100 -0.355 0.000 1.123 84 T CB -0.212 68.447 68.868 -0.349 0.000 0.865 84 T HN 0.237 nan 8.240 nan 0.000 0.496 85 F N -0.194 119.663 119.950 -0.155 0.000 2.729 85 F HA 0.568 5.095 4.527 -0.000 0.000 0.315 85 F C 1.944 177.664 175.800 -0.134 0.000 1.102 85 F CA -0.857 57.052 58.000 -0.152 0.000 1.204 85 F CB -0.223 38.658 39.000 -0.198 0.000 1.052 85 F HN 0.041 nan 8.300 nan 0.000 0.551 86 A N 0.660 123.474 122.820 -0.010 0.000 1.892 86 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 86 A C 2.496 180.078 177.584 -0.003 0.000 1.188 86 A CA 2.300 54.324 52.037 -0.023 0.000 0.631 86 A CB -1.119 17.849 19.000 -0.053 0.000 0.822 86 A HN 0.312 nan 8.150 nan 0.000 0.447 87 A N -0.518 122.291 122.820 -0.018 0.000 1.883 87 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 87 A C 2.230 179.835 177.584 0.036 0.000 1.186 87 A CA 1.653 53.685 52.037 -0.008 0.000 0.624 87 A CB -0.651 18.328 19.000 -0.036 0.000 0.822 87 A HN 0.493 nan 8.150 nan 0.000 0.444 88 L N -0.920 120.357 121.223 0.090 0.000 2.056 88 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 88 L C 2.924 179.922 176.870 0.214 0.000 1.078 88 L CA 1.376 56.347 54.840 0.217 0.000 0.749 88 L CB -0.498 41.745 42.059 0.308 0.000 0.901 88 L HN 0.514 nan 8.230 nan 0.000 0.433 89 S N -0.277 115.464 115.700 0.069 0.000 2.365 89 S HA -0.277 4.193 4.470 -0.000 0.000 0.225 89 S C 1.941 176.530 174.600 -0.018 0.000 1.039 89 S CA 1.741 59.923 58.200 -0.030 0.000 1.033 89 S CB -0.159 63.016 63.200 -0.041 0.000 0.887 89 S HN 0.386 nan 8.310 nan 0.000 0.447 90 E N -0.064 120.131 120.200 -0.008 0.000 2.058 90 E HA -0.185 4.164 4.350 -0.000 0.000 0.194 90 E C 2.144 178.726 176.600 -0.030 0.000 0.997 90 E CA 1.530 57.912 56.400 -0.031 0.000 0.801 90 E CB -0.297 29.392 29.700 -0.019 0.000 0.746 90 E HN 0.508 nan 8.360 nan 0.000 0.450 91 L N 0.459 121.677 121.223 -0.008 0.000 1.976 91 L HA -0.211 4.128 4.340 -0.000 0.000 0.209 91 L C 2.126 178.937 176.870 -0.098 0.000 1.071 91 L CA 2.136 56.930 54.840 -0.076 0.000 0.746 91 L CB -0.535 41.450 42.059 -0.123 0.000 0.890 91 L HN 0.136 nan 8.230 nan 0.000 0.432 92 H N -1.442 117.638 119.070 0.017 0.000 2.357 92 H HA -0.109 4.447 4.556 -0.001 0.000 0.301 92 H C 2.227 177.615 175.328 0.099 0.000 1.082 92 H CA 1.901 58.009 56.048 0.099 0.000 1.342 92 H CB -0.714 29.206 29.762 0.264 0.000 1.389 92 H HN 0.439 nan 8.280 nan 0.000 0.511 93 C N 0.376 119.751 119.300 0.125 0.000 2.587 93 C HA -0.056 4.404 4.460 -0.000 0.000 0.282 93 C C 2.313 177.266 174.990 -0.062 0.000 1.277 93 C CA 0.648 59.633 59.018 -0.056 0.000 1.702 93 C CB -0.282 27.094 27.740 -0.607 0.000 2.113 93 C HN 0.598 nan 8.230 nan 0.000 0.490 94 D N 0.847 121.178 120.400 -0.114 0.000 2.097 94 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 94 D C 2.058 178.207 176.300 -0.251 0.000 0.984 94 D CA 1.410 55.349 54.000 -0.100 0.000 0.826 94 D CB -0.316 40.447 40.800 -0.062 0.000 0.973 94 D HN 0.334 nan 8.370 nan 0.000 0.460 95 K N 0.017 120.256 120.400 -0.267 0.000 2.121 95 K HA 0.211 4.531 4.320 -0.000 0.000 0.203 95 K C 2.176 178.510 176.600 -0.444 0.000 1.041 95 K CA 0.251 56.357 56.287 -0.301 0.000 0.969 95 K CB -0.121 32.292 32.500 -0.145 0.000 0.799 95 K HN 0.009 nan 8.250 nan 0.000 0.456 96 L N -0.214 120.837 121.223 -0.288 0.000 2.179 96 L HA -0.016 4.323 4.340 -0.000 0.000 0.208 96 L C -0.137 176.753 176.870 0.032 0.000 1.096 96 L CA 0.471 55.251 54.840 -0.101 0.000 0.779 96 L CB -0.390 41.638 42.059 -0.051 0.000 0.922 96 L HN 0.458 nan 8.230 nan 0.000 0.443 97 H N -1.308 117.874 119.070 0.188 0.000 2.819 97 H HA -0.092 4.464 4.556 -0.001 0.000 0.315 97 H C -0.279 175.202 175.328 0.255 0.000 1.242 97 H CA 0.066 56.249 56.048 0.225 0.000 1.157 97 H CB -2.287 27.581 29.762 0.177 0.000 1.451 97 H HN 0.062 nan 8.280 nan 0.000 0.430 98 V N 1.290 121.349 119.914 0.241 0.000 2.488 98 V HA 0.014 4.134 4.120 -0.000 0.000 0.277 98 V C 1.256 177.308 176.094 -0.070 0.000 1.046 98 V CA -0.220 62.062 62.300 -0.030 0.000 0.986 98 V CB 1.729 33.399 31.823 -0.254 0.000 0.989 98 V HN 0.338 nan 8.190 nan 0.000 0.475 99 D N 7.848 128.180 120.400 -0.114 0.000 2.383 99 D HA 0.085 4.725 4.640 -0.000 0.000 0.252 99 D C -1.353 174.659 176.300 -0.480 0.000 1.166 99 D CA -1.393 52.476 54.000 -0.218 0.000 0.879 99 D CB 2.004 42.731 40.800 -0.122 0.000 1.164 99 D HN 0.303 nan 8.370 nan 0.000 0.462 100 P HA -0.151 nan 4.420 nan 0.000 0.226 100 P C 0.941 178.072 177.300 -0.281 0.000 1.146 100 P CA 0.556 63.377 63.100 -0.465 0.000 0.773 100 P CB 0.451 32.194 31.700 0.073 0.000 0.772 101 E N 0.419 120.486 120.200 -0.223 0.000 2.150 101 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 101 E C 1.685 178.217 176.600 -0.113 0.000 0.985 101 E CA 0.638 56.971 56.400 -0.112 0.000 0.814 101 E CB -0.607 29.036 29.700 -0.095 0.000 0.752 101 E HN 0.243 nan 8.360 nan 0.000 0.466 102 N N 0.049 118.623 118.700 -0.210 0.000 2.223 102 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 102 N C 1.612 177.064 175.510 -0.096 0.000 1.016 102 N CA 0.707 53.655 53.050 -0.171 0.000 0.863 102 N CB -0.348 38.006 38.487 -0.222 0.000 0.983 102 N HN 0.178 nan 8.380 nan 0.000 0.429 103 F N 1.454 121.394 119.950 -0.016 0.000 2.234 103 F HA -0.016 4.510 4.527 -0.001 0.000 0.299 103 F C 2.252 178.049 175.800 -0.004 0.000 1.087 103 F CA 0.714 58.697 58.000 -0.027 0.000 1.340 103 F CB -0.481 38.492 39.000 -0.045 0.000 1.031 103 F HN -0.087 nan 8.300 nan 0.000 0.500 104 K N 0.282 120.773 120.400 0.152 0.000 2.103 104 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 104 K C 2.084 178.716 176.600 0.053 0.000 1.052 104 K CA 0.683 57.027 56.287 0.095 0.000 0.945 104 K CB -0.409 32.124 32.500 0.055 0.000 0.722 104 K HN 0.185 nan 8.250 nan 0.000 0.443 105 L N 0.221 121.431 121.223 -0.021 0.000 2.017 105 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 105 L C 2.205 179.101 176.870 0.044 0.000 1.073 105 L CA 0.668 55.442 54.840 -0.110 0.000 0.745 105 L CB -0.518 41.289 42.059 -0.419 0.000 0.894 105 L HN 0.183 nan 8.230 nan 0.000 0.432 106 L N 0.479 121.754 121.223 0.087 0.000 2.017 106 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 106 L C 2.392 179.344 176.870 0.137 0.000 1.073 106 L CA 2.231 57.152 54.840 0.135 0.000 0.745 106 L CB -1.282 40.879 42.059 0.170 0.000 0.894 106 L HN 0.140 nan 8.230 nan 0.000 0.432 107 G N -0.540 108.357 108.800 0.161 0.000 2.476 107 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 107 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 107 G C 1.494 176.467 174.900 0.120 0.000 1.164 107 G CA 0.917 46.120 45.100 0.171 0.000 0.768 107 G HN 0.479 nan 8.290 nan 0.000 0.560 108 N N 0.302 119.073 118.700 0.118 0.000 2.120 108 N HA -0.101 4.638 4.740 -0.000 0.000 0.188 108 N C 2.362 177.937 175.510 0.108 0.000 1.024 108 N CA 1.181 54.300 53.050 0.115 0.000 0.852 108 N CB -0.448 38.108 38.487 0.115 0.000 1.003 108 N HN 0.203 nan 8.380 nan 0.000 0.424 109 V N 2.232 122.218 119.914 0.120 0.000 2.343 109 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 109 V C 2.491 178.602 176.094 0.029 0.000 1.051 109 V CA 0.981 63.339 62.300 0.097 0.000 1.036 109 V CB -0.498 31.404 31.823 0.131 0.000 0.654 109 V HN 0.326 nan 8.190 nan 0.000 0.451 110 L N 0.005 121.235 121.223 0.011 0.000 2.013 110 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 110 L C 2.460 179.263 176.870 -0.112 0.000 1.073 110 L CA 2.091 56.889 54.840 -0.070 0.000 0.753 110 L CB -0.303 41.673 42.059 -0.139 0.000 0.890 110 L HN 0.229 nan 8.230 nan 0.000 0.432 111 V N -0.635 119.251 119.914 -0.047 0.000 2.407 111 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 111 V C 2.550 178.604 176.094 -0.066 0.000 1.055 111 V CA 1.468 63.746 62.300 -0.036 0.000 1.049 111 V CB -0.291 31.626 31.823 0.156 0.000 0.662 111 V HN 0.299 nan 8.190 nan 0.000 0.455 112 V N -0.295 119.616 119.914 -0.006 0.000 2.343 112 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 112 V C 2.408 178.466 176.094 -0.059 0.000 1.051 112 V CA 1.843 64.144 62.300 0.001 0.000 1.036 112 V CB -0.372 31.468 31.823 0.029 0.000 0.654 112 V HN 0.422 nan 8.190 nan 0.000 0.451 113 V N -0.214 119.649 119.914 -0.085 0.000 2.343 113 V HA -0.243 3.876 4.120 -0.000 0.000 0.247 113 V C 2.309 178.324 176.094 -0.131 0.000 1.051 113 V CA 1.853 64.097 62.300 -0.093 0.000 1.036 113 V CB -0.568 31.208 31.823 -0.078 0.000 0.654 113 V HN 0.438 nan 8.190 nan 0.000 0.451 114 L N 0.189 121.257 121.223 -0.259 0.000 2.083 114 L HA -0.175 4.164 4.340 -0.000 0.000 0.209 114 L C 2.711 179.394 176.870 -0.310 0.000 1.083 114 L CA 1.616 56.248 54.840 -0.348 0.000 0.752 114 L CB -0.768 40.771 42.059 -0.867 0.000 0.899 114 L HN 0.366 nan 8.230 nan 0.000 0.433 115 A N -0.284 122.293 122.820 -0.406 0.000 1.930 115 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 115 A C 2.443 180.055 177.584 0.046 0.000 1.175 115 A CA 1.445 53.464 52.037 -0.031 0.000 0.627 115 A CB -0.489 18.598 19.000 0.145 0.000 0.815 115 A HN 0.300 nan 8.150 nan 0.000 0.443 116 R N -0.352 120.140 120.500 -0.013 0.000 2.092 116 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 116 R C 1.497 177.770 176.300 -0.046 0.000 1.119 116 R CA 1.399 57.489 56.100 -0.018 0.000 0.970 116 R CB -0.156 30.121 30.300 -0.039 0.000 0.864 116 R HN 0.557 nan 8.270 nan 0.000 0.440 117 N N -0.830 117.828 118.700 -0.070 0.000 2.395 117 N HA -0.055 4.685 4.740 -0.000 0.000 0.175 117 N C 0.775 176.054 175.510 -0.386 0.000 1.029 117 N CA 0.907 53.816 53.050 -0.235 0.000 0.897 117 N CB 0.237 38.548 38.487 -0.294 0.000 0.991 117 N HN 0.161 nan 8.380 nan 0.000 0.441 118 F N 0.329 120.280 119.950 0.002 0.000 2.717 118 F HA 0.287 4.814 4.527 -0.000 0.000 0.297 118 F C 1.874 177.747 175.800 0.122 0.000 1.113 118 F CA 0.230 58.294 58.000 0.105 0.000 1.319 118 F CB 0.001 39.181 39.000 0.300 0.000 1.097 118 F HN -0.034 nan 8.300 nan 0.000 0.595 119 G N 1.171 110.106 108.800 0.225 0.000 2.611 119 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.301 119 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.301 119 G C 1.137 176.168 174.900 0.218 0.000 1.233 119 G CA 0.669 45.869 45.100 0.167 0.000 0.993 119 G HN 0.255 nan 8.290 nan 0.000 0.553 120 K N 0.634 121.130 120.400 0.160 0.000 2.286 120 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 120 K C 2.384 179.085 176.600 0.168 0.000 1.045 120 K CA 1.680 58.048 56.287 0.135 0.000 0.935 120 K CB -0.118 32.440 32.500 0.096 0.000 0.737 120 K HN 0.559 nan 8.250 nan 0.000 0.460 121 E N -0.511 119.845 120.200 0.259 0.000 2.150 121 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 121 E C -0.234 176.546 176.600 0.300 0.000 0.985 121 E CA 0.404 56.996 56.400 0.322 0.000 0.814 121 E CB 0.142 30.146 29.700 0.507 0.000 0.752 121 E HN 0.132 nan 8.360 nan 0.000 0.466 122 F N 2.303 122.317 119.950 0.107 0.000 2.467 122 F HA 0.132 4.659 4.527 -0.001 0.000 0.349 122 F C 0.099 175.853 175.800 -0.077 0.000 1.182 122 F CA -0.588 57.336 58.000 -0.126 0.000 1.279 122 F CB -0.191 38.754 39.000 -0.093 0.000 1.626 122 F HN -0.223 nan 8.300 nan 0.000 0.596 123 T N 2.427 116.849 114.554 -0.220 0.000 2.860 123 T HA 0.210 4.560 4.350 -0.000 0.000 0.299 123 T C -1.647 172.866 174.700 -0.311 0.000 1.045 123 T CA -1.423 60.565 62.100 -0.187 0.000 1.071 123 T CB 1.122 69.928 68.868 -0.104 0.000 0.985 123 T HN 0.218 nan 8.240 nan 0.000 0.537 124 P HA -0.105 nan 4.420 nan 0.000 0.216 124 P C 1.723 178.911 177.300 -0.188 0.000 1.154 124 P CA 0.553 63.552 63.100 -0.169 0.000 0.865 124 P CB -0.168 31.479 31.700 -0.088 0.000 0.789 125 V N -0.962 118.857 119.914 -0.158 0.000 2.427 125 V HA -0.178 3.941 4.120 -0.000 0.000 0.248 125 V C 2.323 178.307 176.094 -0.182 0.000 1.051 125 V CA 1.372 63.591 62.300 -0.135 0.000 1.048 125 V CB -1.013 30.756 31.823 -0.090 0.000 0.666 125 V HN 0.057 nan 8.190 nan 0.000 0.456 126 L N -0.145 120.914 121.223 -0.273 0.000 2.131 126 L HA -0.100 4.239 4.340 -0.000 0.000 0.206 126 L C 2.415 179.030 176.870 -0.424 0.000 1.087 126 L CA 1.927 56.571 54.840 -0.327 0.000 0.767 126 L CB -0.823 40.999 42.059 -0.394 0.000 0.917 126 L HN 0.377 nan 8.230 nan 0.000 0.441 127 Q N -0.465 118.904 119.800 -0.717 0.000 2.084 127 Q HA -0.235 4.104 4.340 -0.000 0.000 0.202 127 Q C 2.100 178.001 176.000 -0.166 0.000 0.978 127 Q CA 1.942 57.342 55.803 -0.671 0.000 0.844 127 Q CB -0.190 28.167 28.738 -0.636 0.000 0.898 127 Q HN 0.604 nan 8.270 nan 0.000 0.426 128 A N 1.232 123.959 122.820 -0.155 0.000 1.917 128 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 128 A C 1.703 179.260 177.584 -0.045 0.000 1.182 128 A CA 2.020 54.013 52.037 -0.073 0.000 0.633 128 A CB -0.660 18.292 19.000 -0.081 0.000 0.819 128 A HN 0.504 nan 8.150 nan 0.000 0.448 129 D N -1.403 118.953 120.400 -0.072 0.000 2.123 129 D HA -0.060 4.579 4.640 -0.000 0.000 0.200 129 D C 1.605 177.852 176.300 -0.089 0.000 0.976 129 D CA 0.870 54.814 54.000 -0.094 0.000 0.831 129 D CB -0.409 40.311 40.800 -0.133 0.000 0.974 129 D HN 0.424 nan 8.370 nan 0.000 0.469 130 F N 1.709 121.629 119.950 -0.049 0.000 2.171 130 F HA -0.145 4.382 4.527 -0.001 0.000 0.300 130 F C 2.512 178.349 175.800 0.061 0.000 1.090 130 F CA 1.006 59.031 58.000 0.042 0.000 1.293 130 F CB -0.092 38.996 39.000 0.147 0.000 1.013 130 F HN -0.101 nan 8.300 nan 0.000 0.486 131 Q N 0.430 120.352 119.800 0.203 0.000 2.170 131 Q HA -0.198 4.142 4.340 -0.000 0.000 0.203 131 Q C 2.085 178.140 176.000 0.092 0.000 0.976 131 Q CA 1.327 57.216 55.803 0.144 0.000 0.858 131 Q CB -0.407 28.385 28.738 0.090 0.000 0.907 131 Q HN 0.483 nan 8.270 nan 0.000 0.433 132 K N 0.064 120.488 120.400 0.041 0.000 2.097 132 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 132 K C 2.252 178.853 176.600 0.001 0.000 1.050 132 K CA 1.146 57.435 56.287 0.004 0.000 0.938 132 K CB -0.111 32.370 32.500 -0.032 0.000 0.718 132 K HN -0.001 nan 8.250 nan 0.000 0.442 133 V N 1.968 121.883 119.914 0.002 0.000 2.223 133 V HA -0.249 3.871 4.120 -0.000 0.000 0.244 133 V C 2.553 178.692 176.094 0.075 0.000 1.045 133 V CA 2.036 64.338 62.300 0.002 0.000 1.000 133 V CB -0.861 30.937 31.823 -0.042 0.000 0.635 133 V HN 0.255 nan 8.190 nan 0.000 0.445 134 V N -0.041 120.003 119.914 0.217 0.000 2.392 134 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 134 V C 2.455 178.606 176.094 0.095 0.000 1.059 134 V CA 2.195 64.644 62.300 0.248 0.000 1.051 134 V CB -1.448 30.563 31.823 0.312 0.000 0.658 134 V HN 0.420 nan 8.190 nan 0.000 0.455 135 A N 1.197 124.059 122.820 0.070 0.000 1.902 135 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 135 A C 2.422 180.002 177.584 -0.006 0.000 1.181 135 A CA 1.953 54.012 52.037 0.037 0.000 0.623 135 A CB -1.527 17.492 19.000 0.033 0.000 0.818 135 A HN 0.743 nan 8.150 nan 0.000 0.443 136 G N -0.380 108.400 108.800 -0.033 0.000 2.433 136 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 136 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 136 G C 1.513 176.317 174.900 -0.160 0.000 1.186 136 G CA 1.341 46.397 45.100 -0.072 0.000 0.779 136 G HN 0.328 nan 8.290 nan 0.000 0.543 137 V N 1.617 121.372 119.914 -0.266 0.000 2.392 137 V HA -0.143 3.977 4.120 -0.000 0.000 0.249 137 V C 3.301 179.096 176.094 -0.498 0.000 1.059 137 V CA 2.038 63.986 62.300 -0.585 0.000 1.051 137 V CB -0.877 30.444 31.823 -0.838 0.000 0.658 137 V HN 0.485 nan 8.190 nan 0.000 0.455 138 A N 0.124 122.808 122.820 -0.226 0.000 1.930 138 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 138 A C 2.071 179.649 177.584 -0.010 0.000 1.175 138 A CA 1.763 53.743 52.037 -0.094 0.000 0.627 138 A CB -0.541 18.505 19.000 0.076 0.000 0.815 138 A HN 0.566 nan 8.150 nan 0.000 0.443 139 N N 0.312 119.030 118.700 0.029 0.000 2.270 139 N HA -0.010 4.730 4.740 -0.000 0.000 0.181 139 N C 1.817 177.447 175.510 0.200 0.000 1.016 139 N CA 1.349 54.519 53.050 0.200 0.000 0.870 139 N CB -0.438 38.123 38.487 0.124 0.000 0.979 139 N HN 0.441 nan 8.380 nan 0.000 0.431 140 A N 0.604 123.404 122.820 -0.035 0.000 1.929 140 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 140 A C 2.313 179.805 177.584 -0.153 0.000 1.176 140 A CA 0.736 52.720 52.037 -0.088 0.000 0.628 140 A CB -0.525 18.387 19.000 -0.147 0.000 0.816 140 A HN 0.194 nan 8.150 nan 0.000 0.444 141 L N -0.989 120.014 121.223 -0.366 0.000 2.131 141 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 141 L C 2.683 179.316 176.870 -0.394 0.000 1.087 141 L CA 0.935 55.431 54.840 -0.573 0.000 0.767 141 L CB -0.173 41.183 42.059 -1.171 0.000 0.917 141 L HN 0.384 nan 8.230 nan 0.000 0.441 142 A N -1.969 120.770 122.820 -0.136 0.000 2.238 142 A HA -0.157 4.163 4.320 -0.000 0.000 0.208 142 A C 1.719 179.126 177.584 -0.294 0.000 1.177 142 A CA 0.389 52.523 52.037 0.161 0.000 0.804 142 A CB -0.752 18.503 19.000 0.426 0.000 0.823 142 A HN 0.430 nan 8.150 nan 0.000 0.482 143 H N 0.838 119.676 119.070 -0.387 0.000 2.321 143 H HA -0.143 4.413 4.556 -0.000 0.000 0.295 143 H C 1.929 177.073 175.328 -0.305 0.000 1.102 143 H CA 2.072 57.906 56.048 -0.357 0.000 1.266 143 H CB 0.107 29.793 29.762 -0.126 0.000 1.363 143 H HN 0.259 nan 8.280 nan 0.000 0.492 144 R N -0.262 120.059 120.500 -0.298 0.000 2.355 144 R HA -0.126 4.214 4.340 -0.000 0.000 0.219 144 R C 1.215 177.306 176.300 -0.348 0.000 1.107 144 R CA 0.892 56.792 56.100 -0.333 0.000 1.021 144 R CB -0.481 29.599 30.300 -0.368 0.000 0.852 144 R HN 0.525 nan 8.270 nan 0.000 0.475 145 Y N -0.708 119.482 120.300 -0.184 0.000 2.351 145 Y HA 0.064 4.614 4.550 -0.001 0.000 0.291 145 Y C 1.753 177.584 175.900 -0.116 0.000 1.153 145 Y CA 0.117 58.147 58.100 -0.118 0.000 1.193 145 Y CB -0.626 37.791 38.460 -0.071 0.000 1.187 145 Y HN 0.124 nan 8.280 nan 0.000 0.524 146 H N 0.000 119.128 119.070 0.097 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.042 56.048 -0.011 0.000 1.023 146 H CB 0.000 29.779 29.762 0.028 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496