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 1yg5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPHTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 H N 4.039 123.093 119.070 -0.025 0.000 4.160 2 H HA 0.208 4.762 4.556 -0.002 0.000 0.191 2 H C -1.423 173.885 175.328 -0.034 0.000 1.546 2 H CA 0.341 56.373 56.048 -0.025 0.000 1.415 2 H CB 0.006 29.758 29.762 -0.018 0.000 1.703 2 H HN 0.331 nan 8.280 nan 0.000 0.771 3 L N 3.570 124.749 121.223 -0.073 0.000 2.283 3 L HA 0.096 4.434 4.340 -0.002 0.000 0.281 3 L C 0.756 177.547 176.870 -0.132 0.000 1.033 3 L CA -0.391 54.397 54.840 -0.087 0.000 0.848 3 L CB 1.088 43.102 42.059 -0.076 0.000 1.226 3 L HN 0.382 nan 8.230 nan 0.000 0.429 4 T N 1.856 116.322 114.554 -0.146 0.000 2.813 4 T HA 0.273 4.622 4.350 -0.002 0.000 0.297 4 T C -1.757 172.887 174.700 -0.095 0.000 1.036 4 T CA -1.188 60.831 62.100 -0.135 0.000 1.044 4 T CB 0.743 69.540 68.868 -0.118 0.000 0.993 4 T HN 0.367 nan 8.240 nan 0.000 0.535 5 P HA -0.102 nan 4.420 nan 0.000 0.214 5 P C 1.776 179.040 177.300 -0.059 0.000 1.163 5 P CA 0.975 64.036 63.100 -0.065 0.000 0.883 5 P CB 0.031 31.698 31.700 -0.055 0.000 0.788 6 E N 0.111 120.280 120.200 -0.053 0.000 2.045 6 E HA -0.276 4.073 4.350 -0.002 0.000 0.212 6 E C 1.954 178.522 176.600 -0.054 0.000 1.039 6 E CA 1.697 58.070 56.400 -0.045 0.000 0.860 6 E CB -0.719 28.958 29.700 -0.038 0.000 0.776 6 E HN 0.397 nan 8.360 nan 0.000 0.467 7 E N 0.461 120.624 120.200 -0.062 0.000 2.048 7 E HA -0.276 4.073 4.350 -0.002 0.000 0.202 7 E C 2.195 178.735 176.600 -0.100 0.000 1.021 7 E CA 1.952 58.305 56.400 -0.078 0.000 0.825 7 E CB -0.256 29.401 29.700 -0.071 0.000 0.756 7 E HN 0.173 nan 8.360 nan 0.000 0.454 8 K N 0.798 121.140 120.400 -0.097 0.000 2.015 8 K HA -0.241 4.077 4.320 -0.002 0.000 0.216 8 K C 2.363 178.912 176.600 -0.086 0.000 1.052 8 K CA 2.144 58.369 56.287 -0.105 0.000 0.937 8 K CB -0.450 31.994 32.500 -0.093 0.000 0.719 8 K HN -0.069 nan 8.250 nan 0.000 0.446 9 S N -0.098 115.564 115.700 -0.063 0.000 2.378 9 S HA -0.268 4.200 4.470 -0.002 0.000 0.229 9 S C 1.997 176.578 174.600 -0.031 0.000 1.052 9 S CA 1.719 59.894 58.200 -0.041 0.000 1.084 9 S CB -0.646 62.534 63.200 -0.034 0.000 0.950 9 S HN 0.600 nan 8.310 nan 0.000 0.440 10 A N 0.197 122.993 122.820 -0.041 0.000 1.930 10 A HA 0.002 4.320 4.320 -0.002 0.000 0.217 10 A C 2.280 179.852 177.584 -0.021 0.000 1.175 10 A CA 1.566 53.588 52.037 -0.026 0.000 0.627 10 A CB -0.847 18.131 19.000 -0.037 0.000 0.815 10 A HN 0.388 nan 8.150 nan 0.000 0.443 11 V N -0.472 119.377 119.914 -0.110 0.000 2.222 11 V HA -0.260 3.858 4.120 -0.002 0.000 0.240 11 V C 2.696 178.796 176.094 0.011 0.000 1.040 11 V CA 2.607 64.783 62.300 -0.206 0.000 0.988 11 V CB -1.320 30.285 31.823 -0.364 0.000 0.633 11 V HN 0.576 nan 8.190 nan 0.000 0.452 12 T N 0.240 114.781 114.554 -0.021 0.000 2.718 12 T HA -0.317 4.032 4.350 -0.002 0.000 0.266 12 T C 1.849 176.632 174.700 0.138 0.000 1.033 12 T CA 1.911 64.041 62.100 0.050 0.000 1.151 12 T CB -0.531 68.334 68.868 -0.005 0.000 0.853 12 T HN 0.611 nan 8.240 nan 0.000 0.466 13 A N 1.122 123.996 122.820 0.089 0.000 1.835 13 A HA -0.006 4.313 4.320 -0.002 0.000 0.215 13 A C 2.266 179.919 177.584 0.114 0.000 1.199 13 A CA 1.671 53.758 52.037 0.082 0.000 0.615 13 A CB -1.050 17.973 19.000 0.039 0.000 0.838 13 A HN 0.459 nan 8.150 nan 0.000 0.444 14 L N -1.094 120.202 121.223 0.122 0.000 2.129 14 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 14 L C 2.320 179.269 176.870 0.131 0.000 1.087 14 L CA 2.022 56.887 54.840 0.041 0.000 0.757 14 L CB -0.379 41.713 42.059 0.055 0.000 0.896 14 L HN 0.685 nan 8.230 nan 0.000 0.434 15 W N 0.479 121.854 121.300 0.126 0.000 2.342 15 W HA -0.177 4.482 4.660 -0.003 0.000 0.297 15 W C 2.007 178.600 176.519 0.124 0.000 1.213 15 W CA 1.544 58.989 57.345 0.166 0.000 1.251 15 W CB -0.469 29.107 29.460 0.193 0.000 1.136 15 W HN 0.410 nan 8.180 nan 0.000 0.526 16 G N 0.533 109.441 108.800 0.180 0.000 2.479 16 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.220 16 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.220 16 G C 1.445 176.350 174.900 0.009 0.000 1.115 16 G CA 0.590 45.737 45.100 0.079 0.000 0.757 16 G HN 0.261 nan 8.290 nan 0.000 0.560 17 K N -0.295 120.120 120.400 0.025 0.000 2.444 17 K HA 0.203 4.522 4.320 -0.002 0.000 0.193 17 K C -0.014 176.637 176.600 0.085 0.000 1.024 17 K CA -0.281 56.058 56.287 0.086 0.000 1.077 17 K CB 0.717 33.319 32.500 0.170 0.000 0.833 17 K HN 0.130 nan 8.250 nan 0.000 0.517 18 V N 2.524 122.371 119.914 -0.111 0.000 2.465 18 V HA 0.035 4.154 4.120 -0.002 0.000 0.279 18 V C 0.204 176.132 176.094 -0.278 0.000 1.045 18 V CA -0.913 61.240 62.300 -0.245 0.000 0.938 18 V CB 1.258 32.689 31.823 -0.654 0.000 0.986 18 V HN 0.237 nan 8.190 nan 0.000 0.467 19 N N 4.677 123.242 118.700 -0.225 0.000 2.549 19 N HA 0.030 4.769 4.740 -0.002 0.000 0.267 19 N C 1.110 176.509 175.510 -0.184 0.000 1.182 19 N CA 0.012 52.963 53.050 -0.165 0.000 1.019 19 N CB 1.093 39.511 38.487 -0.115 0.000 1.380 19 N HN 0.493 nan 8.380 nan 0.000 0.505 20 V N 2.796 122.609 119.914 -0.168 0.000 2.222 20 V HA -0.346 3.773 4.120 -0.002 0.000 0.252 20 V C 1.778 177.833 176.094 -0.064 0.000 1.060 20 V CA 1.884 64.121 62.300 -0.105 0.000 1.027 20 V CB -0.621 31.200 31.823 -0.002 0.000 0.644 20 V HN 0.472 nan 8.190 nan 0.000 0.448 21 D N 0.368 120.743 120.400 -0.041 0.000 2.160 21 D HA -0.234 4.404 4.640 -0.002 0.000 0.189 21 D C 2.302 178.576 176.300 -0.043 0.000 1.003 21 D CA 2.161 56.144 54.000 -0.029 0.000 0.846 21 D CB -0.427 40.359 40.800 -0.023 0.000 0.949 21 D HN 0.872 nan 8.370 nan 0.000 0.446 22 E N 0.464 120.630 120.200 -0.058 0.000 2.216 22 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 22 E C 2.148 178.697 176.600 -0.086 0.000 0.988 22 E CA 0.531 56.901 56.400 -0.050 0.000 0.834 22 E CB -0.208 29.480 29.700 -0.020 0.000 0.772 22 E HN 0.101 nan 8.360 nan 0.000 0.479 23 V N 1.737 121.550 119.914 -0.168 0.000 2.427 23 V HA -0.127 3.992 4.120 -0.002 0.000 0.248 23 V C 2.468 178.477 176.094 -0.142 0.000 1.051 23 V CA 1.936 64.083 62.300 -0.255 0.000 1.048 23 V CB -0.581 31.005 31.823 -0.394 0.000 0.666 23 V HN 0.525 nan 8.190 nan 0.000 0.456 24 G N -0.135 108.615 108.800 -0.083 0.000 2.402 24 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.216 24 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.216 24 G C 1.612 176.492 174.900 -0.034 0.000 1.162 24 G CA 0.857 45.931 45.100 -0.043 0.000 0.777 24 G HN 0.559 nan 8.290 nan 0.000 0.539 25 G N 0.541 109.322 108.800 -0.033 0.000 2.433 25 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.216 25 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.216 25 G C 1.568 176.455 174.900 -0.023 0.000 1.186 25 G CA 1.039 46.125 45.100 -0.024 0.000 0.779 25 G HN 0.352 nan 8.290 nan 0.000 0.543 26 E N 0.677 120.864 120.200 -0.021 0.000 2.108 26 E HA -0.243 4.105 4.350 -0.002 0.000 0.203 26 E C 2.891 179.480 176.600 -0.019 0.000 1.022 26 E CA 1.395 57.793 56.400 -0.002 0.000 0.823 26 E CB -0.358 29.370 29.700 0.047 0.000 0.744 26 E HN 0.375 nan 8.360 nan 0.000 0.456 27 A N 0.854 123.652 122.820 -0.037 0.000 1.854 27 A HA -0.130 4.189 4.320 -0.002 0.000 0.214 27 A C 2.242 179.820 177.584 -0.010 0.000 1.192 27 A CA 1.168 53.185 52.037 -0.033 0.000 0.611 27 A CB -0.699 18.264 19.000 -0.061 0.000 0.832 27 A HN 0.247 nan 8.150 nan 0.000 0.442 28 L N 0.189 121.409 121.223 -0.005 0.000 2.131 28 L HA -0.009 4.330 4.340 -0.002 0.000 0.210 28 L C 2.326 179.188 176.870 -0.013 0.000 1.092 28 L CA 2.011 56.857 54.840 0.009 0.000 0.759 28 L CB -0.820 41.258 42.059 0.033 0.000 0.903 28 L HN 0.338 nan 8.230 nan 0.000 0.435 29 G N -0.587 108.203 108.800 -0.017 0.000 2.511 29 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.216 29 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.216 29 G C 1.683 176.574 174.900 -0.015 0.000 1.218 29 G CA 0.822 45.910 45.100 -0.021 0.000 0.788 29 G HN 0.382 nan 8.290 nan 0.000 0.560 30 R N -0.334 120.157 120.500 -0.014 0.000 2.127 30 R HA -0.045 4.293 4.340 -0.002 0.000 0.238 30 R C 2.534 178.847 176.300 0.023 0.000 1.134 30 R CA 1.088 57.178 56.100 -0.016 0.000 0.975 30 R CB -0.577 29.706 30.300 -0.030 0.000 0.865 30 R HN 0.366 nan 8.270 nan 0.000 0.447 31 L N 1.194 122.450 121.223 0.055 0.000 2.013 31 L HA -0.192 4.146 4.340 -0.002 0.000 0.212 31 L C 2.006 178.932 176.870 0.093 0.000 1.073 31 L CA 1.710 56.623 54.840 0.122 0.000 0.753 31 L CB -0.279 41.845 42.059 0.109 0.000 0.890 31 L HN 0.156 nan 8.230 nan 0.000 0.432 32 L N -1.690 119.553 121.223 0.033 0.000 2.201 32 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 32 L C 2.190 179.064 176.870 0.006 0.000 1.105 32 L CA 0.758 55.608 54.840 0.018 0.000 0.775 32 L CB -0.410 41.639 42.059 -0.018 0.000 0.913 32 L HN 0.202 nan 8.230 nan 0.000 0.440 33 V N -1.806 118.101 119.914 -0.011 0.000 2.500 33 V HA -0.108 4.011 4.120 -0.002 0.000 0.243 33 V C 2.195 178.245 176.094 -0.073 0.000 1.039 33 V CA 0.842 63.121 62.300 -0.035 0.000 1.053 33 V CB 0.107 31.903 31.823 -0.045 0.000 0.695 33 V HN 0.145 nan 8.190 nan 0.000 0.463 34 V N -1.498 118.347 119.914 -0.116 0.000 2.649 34 V HA -0.022 4.096 4.120 -0.002 0.000 0.248 34 V C 0.676 176.508 176.094 -0.435 0.000 1.054 34 V CA 1.195 63.301 62.300 -0.323 0.000 1.073 34 V CB -0.492 31.059 31.823 -0.452 0.000 0.699 34 V HN 0.628 nan 8.190 nan 0.000 0.463 35 Y N -0.452 119.827 120.300 -0.035 0.000 2.584 35 Y HA 0.384 4.932 4.550 -0.003 0.000 0.358 35 Y C -1.716 174.081 175.900 -0.172 0.000 1.028 35 Y CA -2.443 55.622 58.100 -0.057 0.000 1.148 35 Y CB 0.590 39.013 38.460 -0.062 0.000 1.126 35 Y HN 0.111 nan 8.280 nan 0.000 0.658 36 P HA -0.311 nan 4.420 nan 0.000 0.219 36 P C 1.142 178.443 177.300 0.001 0.000 1.149 36 P CA 2.158 65.266 63.100 0.013 0.000 0.835 36 P CB 0.076 31.799 31.700 0.038 0.000 0.778 37 H N -1.270 117.858 119.070 0.097 0.000 2.457 37 H HA -0.073 4.481 4.556 -0.003 0.000 0.294 37 H C 1.633 176.987 175.328 0.044 0.000 1.064 37 H CA 1.919 57.994 56.048 0.046 0.000 1.330 37 H CB -1.838 27.951 29.762 0.045 0.000 1.395 37 H HN 0.141 nan 8.280 nan 0.000 0.541 38 T N -1.444 112.873 114.554 -0.395 0.000 2.759 38 T HA -0.267 4.082 4.350 -0.002 0.000 0.269 38 T C 1.894 176.729 174.700 0.225 0.000 1.042 38 T CA 1.416 63.552 62.100 0.059 0.000 1.140 38 T CB -0.533 68.445 68.868 0.182 0.000 0.864 38 T HN 0.515 nan 8.240 nan 0.000 0.455 39 Q N 1.300 121.190 119.800 0.149 0.000 2.315 39 Q HA -0.233 4.106 4.340 -0.002 0.000 0.213 39 Q C 2.215 178.273 176.000 0.096 0.000 0.994 39 Q CA 1.809 57.729 55.803 0.195 0.000 0.906 39 Q CB -0.434 28.358 28.738 0.090 0.000 0.918 39 Q HN 0.812 nan 8.270 nan 0.000 0.427 40 R N -1.006 119.407 120.500 -0.145 0.000 2.346 40 R HA -0.045 4.294 4.340 -0.002 0.000 0.199 40 R C 0.537 176.532 176.300 -0.509 0.000 1.015 40 R CA 0.690 56.594 56.100 -0.326 0.000 1.058 40 R CB 0.031 30.092 30.300 -0.398 0.000 0.921 40 R HN 0.105 nan 8.270 nan 0.000 0.475 41 F N -0.491 119.354 119.950 -0.175 0.000 2.717 41 F HA 0.313 4.841 4.527 0.000 0.000 0.297 41 F C 0.218 175.451 175.800 -0.945 0.000 1.113 41 F CA -0.775 56.886 58.000 -0.565 0.000 1.319 41 F CB 0.512 39.070 39.000 -0.736 0.000 1.097 41 F HN -0.090 nan 8.300 nan 0.000 0.595 42 F N -0.083 119.782 119.950 -0.143 0.000 2.831 42 F HA 0.310 4.835 4.527 -0.003 0.000 0.355 42 F C 1.241 176.887 175.800 -0.257 0.000 1.341 42 F CA -0.583 57.134 58.000 -0.471 0.000 1.201 42 F CB -0.400 38.022 39.000 -0.963 0.000 1.058 42 F HN -0.112 nan 8.300 nan 0.000 0.514 43 E N 0.260 120.446 120.200 -0.025 0.000 2.160 43 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 43 E C 2.154 178.803 176.600 0.082 0.000 0.991 43 E CA 1.676 58.096 56.400 0.032 0.000 0.810 43 E CB -0.124 29.578 29.700 0.002 0.000 0.742 43 E HN 0.512 nan 8.360 nan 0.000 0.466 44 S N 0.282 116.018 115.700 0.061 0.000 2.555 44 S HA -0.060 4.408 4.470 -0.002 0.000 0.230 44 S C 1.407 176.231 174.600 0.373 0.000 0.978 44 S CA 0.164 58.458 58.200 0.156 0.000 0.934 44 S CB -0.286 62.984 63.200 0.116 0.000 0.766 44 S HN 0.061 nan 8.310 nan 0.000 0.533 45 F N 2.530 122.543 119.950 0.105 0.000 2.811 45 F HA 0.368 4.893 4.527 -0.002 0.000 0.301 45 F C 2.028 177.857 175.800 0.048 0.000 1.151 45 F CA -0.560 57.488 58.000 0.079 0.000 1.412 45 F CB -0.811 38.239 39.000 0.084 0.000 1.113 45 F HN 0.478 nan 8.300 nan 0.000 0.579 46 G N 0.304 109.235 108.800 0.219 0.000 2.527 46 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.262 46 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.262 46 G C -0.492 174.470 174.900 0.103 0.000 1.153 46 G CA -0.039 45.135 45.100 0.123 0.000 0.954 46 G HN 0.253 nan 8.290 nan 0.000 0.552 47 D N 1.272 121.715 120.400 0.071 0.000 2.312 47 D HA 0.563 5.202 4.640 -0.002 0.000 0.252 47 D C 0.968 177.302 176.300 0.056 0.000 1.150 47 D CA -0.040 53.992 54.000 0.053 0.000 0.870 47 D CB 0.466 41.285 40.800 0.031 0.000 1.153 47 D HN 0.512 nan 8.370 nan 0.000 0.457 48 L N 2.690 123.945 121.223 0.053 0.000 3.393 48 L HA 0.138 4.476 4.340 -0.002 0.000 0.319 48 L C 1.471 178.359 176.870 0.029 0.000 1.309 48 L CA -0.248 54.620 54.840 0.046 0.000 0.962 48 L CB 0.342 42.441 42.059 0.066 0.000 1.391 48 L HN 0.277 nan 8.230 nan 0.000 0.607 49 S N -1.542 114.171 115.700 0.022 0.000 2.395 49 S HA 0.015 4.484 4.470 -0.002 0.000 0.225 49 S C 1.091 175.695 174.600 0.007 0.000 1.027 49 S CA 0.739 58.948 58.200 0.014 0.000 0.965 49 S CB -0.362 62.846 63.200 0.013 0.000 0.812 49 S HN 0.495 nan 8.310 nan 0.000 0.482 50 T N -1.303 113.254 114.554 0.004 0.000 2.949 50 T HA 0.550 4.899 4.350 -0.002 0.000 0.287 50 T C -2.521 172.175 174.700 -0.006 0.000 1.034 50 T CA -2.024 60.075 62.100 -0.003 0.000 1.018 50 T CB 1.310 70.176 68.868 -0.004 0.000 1.135 50 T HN -0.205 nan 8.240 nan 0.000 0.532 51 P HA -0.083 nan 4.420 nan 0.000 0.214 51 P C 1.175 178.466 177.300 -0.015 0.000 1.163 51 P CA 1.064 64.154 63.100 -0.018 0.000 0.883 51 P CB -0.017 31.669 31.700 -0.024 0.000 0.788 52 D N -0.552 119.840 120.400 -0.014 0.000 2.149 52 D HA -0.159 4.480 4.640 -0.002 0.000 0.198 52 D C 1.923 178.217 176.300 -0.011 0.000 0.990 52 D CA 1.650 55.642 54.000 -0.013 0.000 0.839 52 D CB -0.536 40.257 40.800 -0.012 0.000 0.948 52 D HN 0.100 nan 8.370 nan 0.000 0.460 53 A N 0.674 123.491 122.820 -0.006 0.000 1.972 53 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 53 A C 2.534 180.116 177.584 -0.002 0.000 1.169 53 A CA 1.024 53.060 52.037 -0.002 0.000 0.635 53 A CB -0.443 18.561 19.000 0.006 0.000 0.810 53 A HN 0.139 nan 8.150 nan 0.000 0.446 54 V N -0.155 119.757 119.914 -0.003 0.000 2.300 54 V HA -0.183 3.936 4.120 -0.002 0.000 0.241 54 V C 2.579 178.662 176.094 -0.018 0.000 1.034 54 V CA 1.707 64.005 62.300 -0.005 0.000 1.021 54 V CB -0.594 31.227 31.823 -0.004 0.000 0.662 54 V HN 0.487 nan 8.190 nan 0.000 0.458 55 M N 0.726 120.315 119.600 -0.019 0.000 2.267 55 M HA -0.077 4.402 4.480 -0.002 0.000 0.263 55 M C 2.053 178.338 176.300 -0.025 0.000 1.063 55 M CA 1.966 57.252 55.300 -0.022 0.000 1.090 55 M CB -1.611 30.977 32.600 -0.020 0.000 1.392 55 M HN 0.456 nan 8.290 nan 0.000 0.422 56 G N -0.132 108.654 108.800 -0.024 0.000 2.838 56 G HA2 -0.074 3.884 3.960 -0.002 0.000 0.210 56 G HA3 -0.074 3.884 3.960 -0.002 0.000 0.210 56 G C 0.694 175.572 174.900 -0.037 0.000 1.153 56 G CA -0.271 44.813 45.100 -0.027 0.000 0.778 56 G HN 0.382 nan 8.290 nan 0.000 0.539 57 N N 1.271 119.945 118.700 -0.043 0.000 2.411 57 N HA 0.069 4.808 4.740 -0.002 0.000 0.261 57 N C -1.582 173.869 175.510 -0.098 0.000 1.248 57 N CA -1.160 51.853 53.050 -0.063 0.000 0.885 57 N CB 2.014 40.466 38.487 -0.059 0.000 1.062 57 N HN -0.068 nan 8.380 nan 0.000 0.471 58 P HA 0.016 nan 4.420 nan 0.000 0.222 58 P C 0.701 177.901 177.300 -0.168 0.000 1.153 58 P CA 1.102 64.140 63.100 -0.103 0.000 0.798 58 P CB 0.390 32.045 31.700 -0.076 0.000 0.796 59 K N -0.604 119.636 120.400 -0.266 0.000 2.228 59 K HA 0.009 4.328 4.320 -0.002 0.000 0.202 59 K C 1.770 177.931 176.600 -0.733 0.000 1.051 59 K CA 0.807 56.786 56.287 -0.512 0.000 0.960 59 K CB -0.413 31.707 32.500 -0.633 0.000 0.743 59 K HN 0.032 nan 8.250 nan 0.000 0.458 60 V N 1.962 121.589 119.914 -0.479 0.000 2.407 60 V HA -0.183 3.936 4.120 -0.002 0.000 0.245 60 V C 1.939 177.960 176.094 -0.121 0.000 1.041 60 V CA 1.503 63.640 62.300 -0.271 0.000 1.040 60 V CB -0.274 31.481 31.823 -0.114 0.000 0.671 60 V HN 0.256 nan 8.190 nan 0.000 0.455 61 K N 0.745 121.078 120.400 -0.112 0.000 2.147 61 K HA -0.119 4.199 4.320 -0.002 0.000 0.205 61 K C 2.223 178.802 176.600 -0.036 0.000 1.049 61 K CA 1.524 57.776 56.287 -0.058 0.000 0.936 61 K CB -0.355 32.114 32.500 -0.051 0.000 0.722 61 K HN 0.476 nan 8.250 nan 0.000 0.446 62 A N 1.072 123.862 122.820 -0.050 0.000 1.897 62 A HA -0.173 4.146 4.320 -0.002 0.000 0.215 62 A C 1.993 179.611 177.584 0.057 0.000 1.181 62 A CA 1.437 53.470 52.037 -0.006 0.000 0.620 62 A CB -0.631 18.355 19.000 -0.023 0.000 0.821 62 A HN 0.316 nan 8.150 nan 0.000 0.443 63 H N -0.097 118.966 119.070 -0.012 0.000 2.353 63 H HA -0.015 4.540 4.556 -0.002 0.000 0.300 63 H C 2.188 177.587 175.328 0.118 0.000 1.090 63 H CA 1.733 57.858 56.048 0.127 0.000 1.327 63 H CB -0.627 29.319 29.762 0.305 0.000 1.383 63 H HN 0.337 nan 8.280 nan 0.000 0.508 64 G N 0.556 109.388 108.800 0.053 0.000 2.476 64 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.218 64 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.218 64 G C 1.758 176.643 174.900 -0.025 0.000 1.164 64 G CA 1.057 46.157 45.100 -0.000 0.000 0.768 64 G HN 0.452 nan 8.290 nan 0.000 0.560 65 K N 0.391 120.785 120.400 -0.010 0.000 2.001 65 K HA -0.162 4.156 4.320 -0.002 0.000 0.214 65 K C 2.583 179.191 176.600 0.013 0.000 1.050 65 K CA 1.794 58.086 56.287 0.008 0.000 0.934 65 K CB -0.231 32.276 32.500 0.012 0.000 0.718 65 K HN 0.223 nan 8.250 nan 0.000 0.443 66 K N 0.066 120.454 120.400 -0.020 0.000 2.034 66 K HA -0.200 4.118 4.320 -0.002 0.000 0.214 66 K C 2.051 178.647 176.600 -0.007 0.000 1.051 66 K CA 2.043 58.320 56.287 -0.016 0.000 0.931 66 K CB -0.322 32.140 32.500 -0.063 0.000 0.715 66 K HN 0.031 nan 8.250 nan 0.000 0.446 67 V N 1.906 121.765 119.914 -0.092 0.000 2.255 67 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 67 V C 2.272 178.434 176.094 0.114 0.000 1.051 67 V CA 1.663 63.962 62.300 -0.003 0.000 1.018 67 V CB -0.435 31.361 31.823 -0.045 0.000 0.641 67 V HN 0.368 nan 8.190 nan 0.000 0.445 68 L N 0.309 121.596 121.223 0.106 0.000 2.265 68 L HA -0.113 4.225 4.340 -0.002 0.000 0.215 68 L C 2.443 179.502 176.870 0.316 0.000 1.117 68 L CA 1.624 56.599 54.840 0.225 0.000 0.782 68 L CB -1.143 41.016 42.059 0.167 0.000 0.914 68 L HN 0.537 nan 8.230 nan 0.000 0.441 69 G N -0.661 108.264 108.800 0.208 0.000 2.402 69 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.216 69 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.216 69 G C 1.686 176.717 174.900 0.218 0.000 1.162 69 G CA 0.683 45.901 45.100 0.196 0.000 0.777 69 G HN 0.470 nan 8.290 nan 0.000 0.539 70 A N -0.193 122.766 122.820 0.231 0.000 2.016 70 A HA 0.267 4.586 4.320 -0.002 0.000 0.217 70 A C 2.068 179.861 177.584 0.347 0.000 1.162 70 A CA 0.883 53.077 52.037 0.261 0.000 0.662 70 A CB -0.392 18.792 19.000 0.307 0.000 0.812 70 A HN 0.338 nan 8.150 nan 0.000 0.450 71 F N 0.438 120.504 119.950 0.192 0.000 2.084 71 F HA -0.148 4.378 4.527 -0.002 0.000 0.296 71 F C 2.745 178.560 175.800 0.025 0.000 1.111 71 F CA 1.865 59.950 58.000 0.141 0.000 1.224 71 F CB -0.204 38.849 39.000 0.088 0.000 0.991 71 F HN 0.216 nan 8.300 nan 0.000 0.471 72 S N 0.239 116.073 115.700 0.224 0.000 2.359 72 S HA -0.256 4.212 4.470 -0.002 0.000 0.223 72 S C 1.601 176.179 174.600 -0.037 0.000 1.039 72 S CA 1.870 60.131 58.200 0.102 0.000 1.042 72 S CB -0.535 62.886 63.200 0.369 0.000 0.915 72 S HN 0.446 nan 8.310 nan 0.000 0.439 73 D N 0.526 120.950 120.400 0.039 0.000 2.149 73 D HA -0.062 4.576 4.640 -0.002 0.000 0.198 73 D C 2.004 178.253 176.300 -0.085 0.000 0.990 73 D CA 1.223 55.224 54.000 0.003 0.000 0.839 73 D CB -0.929 39.887 40.800 0.028 0.000 0.948 73 D HN 0.508 nan 8.370 nan 0.000 0.460 74 G N 0.618 109.303 108.800 -0.191 0.000 2.408 74 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.217 74 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.217 74 G C 1.607 176.341 174.900 -0.277 0.000 1.150 74 G CA 0.065 45.000 45.100 -0.275 0.000 0.776 74 G HN 0.278 nan 8.290 nan 0.000 0.542 75 L N 0.641 121.620 121.223 -0.406 0.000 2.549 75 L HA 0.084 4.422 4.340 -0.002 0.000 0.229 75 L C 2.835 179.540 176.870 -0.275 0.000 1.158 75 L CA 0.524 55.124 54.840 -0.399 0.000 0.842 75 L CB -0.106 41.592 42.059 -0.601 0.000 0.952 75 L HN 0.324 nan 8.230 nan 0.000 0.452 76 A N -1.741 120.930 122.820 -0.248 0.000 2.275 76 A HA 0.024 4.343 4.320 -0.002 0.000 0.212 76 A C 0.647 177.912 177.584 -0.531 0.000 1.201 76 A CA 0.205 52.045 52.037 -0.329 0.000 0.843 76 A CB -0.383 18.428 19.000 -0.314 0.000 0.873 76 A HN 0.470 nan 8.150 nan 0.000 0.492 77 H N -0.860 118.103 119.070 -0.178 0.000 2.676 77 H HA 0.349 4.904 4.556 -0.002 0.000 0.238 77 H C 0.923 176.154 175.328 -0.163 0.000 1.276 77 H CA -0.356 55.591 56.048 -0.167 0.000 0.983 77 H CB 0.216 29.862 29.762 -0.194 0.000 2.000 77 H HN 0.232 nan 8.280 nan 0.000 0.584 78 L N -0.100 121.071 121.223 -0.086 0.000 2.197 78 L HA -0.196 4.142 4.340 -0.002 0.000 0.215 78 L C 0.925 177.758 176.870 -0.061 0.000 1.095 78 L CA 1.322 56.106 54.840 -0.092 0.000 0.764 78 L CB 0.025 42.015 42.059 -0.115 0.000 0.897 78 L HN 0.466 nan 8.230 nan 0.000 0.436 79 D N -0.763 119.611 120.400 -0.044 0.000 2.342 79 D HA 0.028 4.667 4.640 -0.002 0.000 0.221 79 D C 0.344 176.623 176.300 -0.036 0.000 1.101 79 D CA 0.363 54.340 54.000 -0.039 0.000 0.837 79 D CB 0.197 40.975 40.800 -0.037 0.000 0.938 79 D HN 0.137 nan 8.370 nan 0.000 0.508 80 N N 0.569 119.245 118.700 -0.039 0.000 2.620 80 N HA 0.111 4.850 4.740 -0.002 0.000 0.277 80 N C 0.977 176.431 175.510 -0.093 0.000 1.726 80 N CA -0.056 52.955 53.050 -0.065 0.000 0.840 80 N CB 0.101 38.544 38.487 -0.072 0.000 1.379 80 N HN -0.041 nan 8.380 nan 0.000 0.506 81 L N 0.415 121.602 121.223 -0.060 0.000 2.005 81 L HA -0.069 4.269 4.340 -0.002 0.000 0.207 81 L C 2.108 178.986 176.870 0.014 0.000 1.072 81 L CA 1.096 55.927 54.840 -0.016 0.000 0.744 81 L CB -0.182 41.914 42.059 0.063 0.000 0.895 81 L HN 0.224 nan 8.230 nan 0.000 0.433 82 K N 0.090 120.477 120.400 -0.021 0.000 2.059 82 K HA -0.215 4.103 4.320 -0.002 0.000 0.212 82 K C 2.055 178.647 176.600 -0.013 0.000 1.050 82 K CA 1.632 57.898 56.287 -0.035 0.000 0.927 82 K CB -0.621 31.760 32.500 -0.197 0.000 0.714 82 K HN 0.474 nan 8.250 nan 0.000 0.447 83 G N 0.488 109.244 108.800 -0.072 0.000 2.434 83 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.214 83 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.214 83 G C 1.464 176.279 174.900 -0.143 0.000 1.202 83 G CA 1.362 46.409 45.100 -0.089 0.000 0.788 83 G HN 0.220 nan 8.290 nan 0.000 0.539 84 T N 0.944 115.337 114.554 -0.269 0.000 2.714 84 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 84 T C 1.521 175.939 174.700 -0.470 0.000 1.036 84 T CA 1.298 63.120 62.100 -0.464 0.000 1.148 84 T CB -0.284 68.158 68.868 -0.710 0.000 0.856 84 T HN 0.205 nan 8.240 nan 0.000 0.462 85 F N 0.104 120.019 119.950 -0.058 0.000 2.639 85 F HA 0.581 5.107 4.527 -0.002 0.000 0.302 85 F C 1.806 177.612 175.800 0.011 0.000 1.097 85 F CA -1.068 56.915 58.000 -0.028 0.000 1.294 85 F CB -0.559 38.416 39.000 -0.042 0.000 1.027 85 F HN 0.077 nan 8.300 nan 0.000 0.550 86 A N 0.215 123.111 122.820 0.128 0.000 1.858 86 A HA -0.207 4.111 4.320 -0.002 0.000 0.216 86 A C 2.368 180.014 177.584 0.104 0.000 1.190 86 A CA 2.511 54.619 52.037 0.118 0.000 0.617 86 A CB -1.231 17.806 19.000 0.061 0.000 0.827 86 A HN 0.372 nan 8.150 nan 0.000 0.443 87 T N -2.607 111.987 114.554 0.067 0.000 2.962 87 T HA -0.021 4.328 4.350 -0.002 0.000 0.270 87 T C 1.513 176.259 174.700 0.076 0.000 1.088 87 T CA 1.274 63.404 62.100 0.050 0.000 1.127 87 T CB -0.180 68.701 68.868 0.021 0.000 0.883 87 T HN 0.085 nan 8.240 nan 0.000 0.493 88 L N 1.091 122.401 121.223 0.145 0.000 2.418 88 L HA 0.343 4.682 4.340 -0.002 0.000 0.218 88 L C 2.637 179.640 176.870 0.221 0.000 1.125 88 L CA 0.664 55.616 54.840 0.186 0.000 0.835 88 L CB -0.908 41.334 42.059 0.304 0.000 0.953 88 L HN 0.377 nan 8.230 nan 0.000 0.454 89 S N -0.612 115.209 115.700 0.201 0.000 2.335 89 S HA -0.147 4.322 4.470 -0.002 0.000 0.217 89 S C 1.789 176.461 174.600 0.120 0.000 1.032 89 S CA 1.125 59.461 58.200 0.227 0.000 0.985 89 S CB -0.005 63.343 63.200 0.246 0.000 0.896 89 S HN 0.487 nan 8.310 nan 0.000 0.445 90 E N 0.498 120.735 120.200 0.061 0.000 2.065 90 E HA -0.242 4.106 4.350 -0.002 0.000 0.201 90 E C 2.117 178.678 176.600 -0.066 0.000 1.016 90 E CA 1.670 58.062 56.400 -0.014 0.000 0.818 90 E CB -0.417 29.277 29.700 -0.009 0.000 0.749 90 E HN 0.432 nan 8.360 nan 0.000 0.453 91 L N 0.430 121.621 121.223 -0.053 0.000 1.994 91 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 91 L C 2.163 178.927 176.870 -0.176 0.000 1.071 91 L CA 1.987 56.750 54.840 -0.128 0.000 0.745 91 L CB -0.379 41.591 42.059 -0.148 0.000 0.892 91 L HN 0.125 nan 8.230 nan 0.000 0.431 92 H N -2.261 116.788 119.070 -0.035 0.000 2.457 92 H HA -0.213 4.342 4.556 -0.003 0.000 0.297 92 H C 2.315 177.574 175.328 -0.115 0.000 1.092 92 H CA 1.693 57.747 56.048 0.011 0.000 1.309 92 H CB -0.019 29.870 29.762 0.211 0.000 1.382 92 H HN 0.628 nan 8.280 nan 0.000 0.535 93 C N -0.225 118.886 119.300 -0.315 0.000 2.587 93 C HA -0.011 4.448 4.460 -0.002 0.000 0.287 93 C C 2.254 177.014 174.990 -0.384 0.000 1.374 93 C CA 0.456 59.006 59.018 -0.781 0.000 1.770 93 C CB -0.265 26.493 27.740 -1.637 0.000 2.137 93 C HN 0.481 nan 8.230 nan 0.000 0.550 94 D N 1.106 121.359 120.400 -0.244 0.000 2.097 94 D HA -0.074 4.565 4.640 -0.002 0.000 0.197 94 D C 2.126 178.299 176.300 -0.213 0.000 0.984 94 D CA 1.249 55.183 54.000 -0.110 0.000 0.826 94 D CB -0.314 40.490 40.800 0.008 0.000 0.973 94 D HN 0.483 nan 8.370 nan 0.000 0.460 95 K N 0.038 120.271 120.400 -0.278 0.000 2.262 95 K HA 0.153 4.472 4.320 -0.002 0.000 0.200 95 K C 1.964 178.197 176.600 -0.612 0.000 1.049 95 K CA 0.311 56.409 56.287 -0.315 0.000 0.979 95 K CB 0.327 32.721 32.500 -0.178 0.000 0.773 95 K HN 0.244 nan 8.250 nan 0.000 0.474 96 L N -0.089 120.731 121.223 -0.672 0.000 2.817 96 L HA 0.207 4.545 4.340 -0.002 0.000 0.248 96 L C -0.513 176.119 176.870 -0.396 0.000 1.133 96 L CA -0.301 54.238 54.840 -0.503 0.000 0.935 96 L CB -0.235 41.677 42.059 -0.244 0.000 1.266 96 L HN 0.212 nan 8.230 nan 0.000 0.535 97 H N -0.311 118.769 119.070 0.017 0.000 2.672 97 H HA -0.102 4.453 4.556 -0.002 0.000 0.325 97 H C -0.393 175.003 175.328 0.114 0.000 1.158 97 H CA 0.085 56.174 56.048 0.069 0.000 1.134 97 H CB -2.011 27.794 29.762 0.071 0.000 1.553 97 H HN 0.090 nan 8.280 nan 0.000 0.419 98 V N 1.574 121.550 119.914 0.103 0.000 2.364 98 V HA 0.048 4.167 4.120 -0.002 0.000 0.272 98 V C 0.986 177.053 176.094 -0.044 0.000 1.036 98 V CA -0.601 61.632 62.300 -0.112 0.000 0.880 98 V CB 1.824 33.461 31.823 -0.311 0.000 0.991 98 V HN 0.393 nan 8.190 nan 0.000 0.460 99 D N 7.219 127.584 120.400 -0.057 0.000 2.487 99 D HA 0.075 4.714 4.640 -0.002 0.000 0.243 99 D C -1.549 174.452 176.300 -0.498 0.000 1.154 99 D CA -1.565 52.328 54.000 -0.179 0.000 0.876 99 D CB 1.877 42.620 40.800 -0.095 0.000 1.161 99 D HN 0.244 nan 8.370 nan 0.000 0.478 100 P HA -0.115 nan 4.420 nan 0.000 0.221 100 P C 0.903 177.761 177.300 -0.738 0.000 1.145 100 P CA 0.711 63.152 63.100 -1.098 0.000 0.795 100 P CB 0.300 31.468 31.700 -0.887 0.000 0.775 101 E N -0.151 119.799 120.200 -0.417 0.000 2.267 101 E HA -0.200 4.149 4.350 -0.002 0.000 0.197 101 E C 1.492 177.954 176.600 -0.229 0.000 0.998 101 E CA 1.211 57.461 56.400 -0.250 0.000 0.830 101 E CB -0.920 28.681 29.700 -0.164 0.000 0.751 101 E HN 0.252 nan 8.360 nan 0.000 0.491 102 N N -1.153 117.364 118.700 -0.305 0.000 2.381 102 N HA -0.100 4.638 4.740 -0.002 0.000 0.182 102 N C 0.851 176.326 175.510 -0.059 0.000 1.025 102 N CA 0.738 53.696 53.050 -0.153 0.000 0.888 102 N CB -0.071 38.351 38.487 -0.109 0.000 0.965 102 N HN 0.139 nan 8.380 nan 0.000 0.438 103 F N 1.041 120.927 119.950 -0.106 0.000 2.171 103 F HA -0.041 4.485 4.527 -0.001 0.000 0.300 103 F C 2.056 177.809 175.800 -0.079 0.000 1.090 103 F CA 0.839 58.773 58.000 -0.111 0.000 1.293 103 F CB -0.702 38.217 39.000 -0.134 0.000 1.013 103 F HN -0.009 nan 8.300 nan 0.000 0.486 104 R N 0.097 120.659 120.500 0.102 0.000 2.096 104 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 104 R C 2.226 178.525 176.300 -0.002 0.000 1.127 104 R CA 1.119 57.246 56.100 0.044 0.000 0.968 104 R CB -0.639 29.663 30.300 0.002 0.000 0.861 104 R HN 0.304 nan 8.270 nan 0.000 0.440 105 L N 0.186 121.371 121.223 -0.062 0.000 2.005 105 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 105 L C 2.363 179.198 176.870 -0.058 0.000 1.072 105 L CA 0.745 55.482 54.840 -0.173 0.000 0.744 105 L CB -0.552 41.306 42.059 -0.335 0.000 0.895 105 L HN 0.182 nan 8.230 nan 0.000 0.433 106 L N 0.521 121.750 121.223 0.010 0.000 1.990 106 L HA -0.158 4.181 4.340 -0.002 0.000 0.213 106 L C 2.326 179.200 176.870 0.005 0.000 1.072 106 L CA 2.376 57.234 54.840 0.029 0.000 0.755 106 L CB -1.343 40.745 42.059 0.049 0.000 0.889 106 L HN 0.190 nan 8.230 nan 0.000 0.432 107 G N -0.775 108.037 108.800 0.021 0.000 2.476 107 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.218 107 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.218 107 G C 1.489 176.417 174.900 0.047 0.000 1.164 107 G CA 0.971 46.088 45.100 0.029 0.000 0.768 107 G HN 0.492 nan 8.290 nan 0.000 0.560 108 N N -0.042 118.691 118.700 0.054 0.000 2.331 108 N HA -0.035 4.704 4.740 -0.002 0.000 0.180 108 N C 2.250 177.805 175.510 0.075 0.000 1.019 108 N CA 0.526 53.623 53.050 0.078 0.000 0.881 108 N CB -0.162 38.373 38.487 0.080 0.000 0.972 108 N HN 0.172 nan 8.380 nan 0.000 0.435 109 V N 1.109 121.065 119.914 0.070 0.000 2.515 109 V HA -0.148 3.970 4.120 -0.002 0.000 0.250 109 V C 2.257 178.356 176.094 0.009 0.000 1.058 109 V CA 0.802 63.148 62.300 0.076 0.000 1.064 109 V CB -0.338 31.547 31.823 0.103 0.000 0.675 109 V HN 0.190 nan 8.190 nan 0.000 0.461 110 L N -0.117 121.095 121.223 -0.019 0.000 1.994 110 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 110 L C 2.404 179.230 176.870 -0.073 0.000 1.071 110 L CA 2.012 56.806 54.840 -0.077 0.000 0.745 110 L CB -0.638 41.330 42.059 -0.153 0.000 0.892 110 L HN 0.124 nan 8.230 nan 0.000 0.431 111 V N -1.068 118.847 119.914 0.001 0.000 2.380 111 V HA -0.402 3.716 4.120 -0.002 0.000 0.251 111 V C 2.701 178.735 176.094 -0.099 0.000 1.063 111 V CA 1.970 64.284 62.300 0.022 0.000 1.055 111 V CB -0.815 31.136 31.823 0.214 0.000 0.657 111 V HN 0.689 nan 8.190 nan 0.000 0.455 112 C N -0.966 118.316 119.300 -0.031 0.000 2.429 112 C HA -0.102 4.357 4.460 -0.002 0.000 0.277 112 C C 2.734 177.664 174.990 -0.099 0.000 1.262 112 C CA 1.063 60.053 59.018 -0.046 0.000 1.733 112 C CB -0.701 27.034 27.740 -0.007 0.000 2.010 112 C HN 0.458 nan 8.230 nan 0.000 0.483 113 V N 0.879 120.734 119.914 -0.098 0.000 2.427 113 V HA -0.168 3.950 4.120 -0.002 0.000 0.248 113 V C 2.212 178.246 176.094 -0.099 0.000 1.051 113 V CA 1.706 63.971 62.300 -0.057 0.000 1.048 113 V CB -0.495 31.286 31.823 -0.071 0.000 0.666 113 V HN 0.550 nan 8.190 nan 0.000 0.456 114 L N 0.235 121.294 121.223 -0.273 0.000 2.056 114 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 114 L C 2.764 179.391 176.870 -0.404 0.000 1.078 114 L CA 1.472 56.123 54.840 -0.315 0.000 0.749 114 L CB -0.988 40.812 42.059 -0.431 0.000 0.901 114 L HN 0.337 nan 8.230 nan 0.000 0.433 115 A N -0.817 121.564 122.820 -0.732 0.000 1.986 115 A HA -0.299 4.019 4.320 -0.002 0.000 0.220 115 A C 2.272 179.830 177.584 -0.044 0.000 1.171 115 A CA 1.972 53.701 52.037 -0.514 0.000 0.640 115 A CB -0.983 17.884 19.000 -0.221 0.000 0.811 115 A HN 0.571 nan 8.150 nan 0.000 0.451 116 H N -2.338 116.662 119.070 -0.116 0.000 2.448 116 H HA -0.032 4.523 4.556 -0.002 0.000 0.292 116 H C 1.874 177.129 175.328 -0.122 0.000 1.035 116 H CA 1.079 57.084 56.048 -0.071 0.000 1.349 116 H CB -0.020 29.713 29.762 -0.047 0.000 1.425 116 H HN 0.705 nan 8.280 nan 0.000 0.539 117 H N -0.968 117.908 119.070 -0.324 0.000 2.403 117 H HA -0.062 4.493 4.556 -0.002 0.000 0.298 117 H C 1.078 176.076 175.328 -0.551 0.000 1.059 117 H CA 1.015 56.719 56.048 -0.573 0.000 1.363 117 H CB 0.239 29.495 29.762 -0.844 0.000 1.410 117 H HN 0.350 nan 8.280 nan 0.000 0.528 118 F N 0.127 120.087 119.950 0.018 0.000 2.721 118 F HA 0.223 4.749 4.527 -0.002 0.000 0.301 118 F C 1.846 177.678 175.800 0.053 0.000 1.096 118 F CA 0.393 58.416 58.000 0.039 0.000 1.308 118 F CB 0.176 39.230 39.000 0.091 0.000 1.086 118 F HN 0.163 nan 8.300 nan 0.000 0.587 119 G N 2.236 111.141 108.800 0.175 0.000 2.602 119 G HA2 -0.435 3.524 3.960 -0.002 0.000 0.306 119 G HA3 -0.435 3.524 3.960 -0.002 0.000 0.306 119 G C 1.470 176.491 174.900 0.201 0.000 1.301 119 G CA 0.681 45.868 45.100 0.146 0.000 0.974 119 G HN 0.284 nan 8.290 nan 0.000 0.547 120 K N 0.727 121.211 120.400 0.141 0.000 2.207 120 K HA -0.246 4.073 4.320 -0.002 0.000 0.208 120 K C 1.926 178.610 176.600 0.140 0.000 1.046 120 K CA 2.561 58.922 56.287 0.124 0.000 0.929 120 K CB -0.663 31.887 32.500 0.083 0.000 0.720 120 K HN 0.785 nan 8.250 nan 0.000 0.463 121 E N -0.213 120.088 120.200 0.169 0.000 2.347 121 E HA -0.065 4.283 4.350 -0.002 0.000 0.196 121 E C 0.215 176.916 176.600 0.169 0.000 1.008 121 E CA 0.050 56.535 56.400 0.141 0.000 0.852 121 E CB -0.167 29.613 29.700 0.134 0.000 0.783 121 E HN 0.246 nan 8.360 nan 0.000 0.505 122 F N 2.758 122.764 119.950 0.092 0.000 2.705 122 F HA 0.017 4.543 4.527 -0.002 0.000 0.355 122 F C 0.691 176.541 175.800 0.083 0.000 1.172 122 F CA -0.235 57.818 58.000 0.089 0.000 1.332 122 F CB -0.696 38.387 39.000 0.139 0.000 1.621 122 F HN -0.245 nan 8.300 nan 0.000 0.605 123 T N 0.997 115.520 114.554 -0.051 0.000 2.855 123 T HA 0.099 4.448 4.350 -0.002 0.000 0.314 123 T C -1.403 173.195 174.700 -0.169 0.000 1.077 123 T CA -1.206 60.854 62.100 -0.067 0.000 1.095 123 T CB 1.163 70.012 68.868 -0.030 0.000 0.987 123 T HN 0.163 nan 8.240 nan 0.000 0.546 124 P HA -0.076 nan 4.420 nan 0.000 0.214 124 P C -1.408 175.822 177.300 -0.118 0.000 1.169 124 P CA 1.647 64.691 63.100 -0.093 0.000 0.908 124 P CB -1.203 30.478 31.700 -0.031 0.000 0.791 125 P HA -0.108 nan 4.420 nan 0.000 0.218 125 P C 1.662 178.906 177.300 -0.092 0.000 1.148 125 P CA 1.010 64.071 63.100 -0.065 0.000 0.822 125 P CB -0.473 31.201 31.700 -0.043 0.000 0.784 126 V N 0.042 119.871 119.914 -0.142 0.000 2.261 126 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 126 V C 2.750 178.732 176.094 -0.187 0.000 1.047 126 V CA 1.992 64.204 62.300 -0.147 0.000 1.015 126 V CB -1.236 30.495 31.823 -0.153 0.000 0.642 126 V HN 0.179 nan 8.190 nan 0.000 0.446 127 Q N -0.217 119.281 119.800 -0.502 0.000 2.133 127 Q HA -0.304 4.034 4.340 -0.002 0.000 0.208 127 Q C 2.222 178.219 176.000 -0.006 0.000 0.991 127 Q CA 2.349 57.915 55.803 -0.395 0.000 0.867 127 Q CB -0.319 28.220 28.738 -0.331 0.000 0.911 127 Q HN 0.650 nan 8.270 nan 0.000 0.417 128 A N 0.786 123.580 122.820 -0.044 0.000 1.873 128 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 128 A C 2.259 179.854 177.584 0.019 0.000 1.193 128 A CA 2.245 54.285 52.037 0.004 0.000 0.629 128 A CB -1.109 17.883 19.000 -0.013 0.000 0.826 128 A HN 0.599 nan 8.150 nan 0.000 0.447 129 A N -2.675 120.132 122.820 -0.022 0.000 2.067 129 A HA 0.123 4.441 4.320 -0.002 0.000 0.217 129 A C 1.980 179.499 177.584 -0.107 0.000 1.156 129 A CA 1.115 53.107 52.037 -0.076 0.000 0.683 129 A CB -0.601 18.317 19.000 -0.138 0.000 0.808 129 A HN 0.567 nan 8.150 nan 0.000 0.455 130 Y N 0.346 120.692 120.300 0.077 0.000 2.200 130 Y HA -0.184 4.365 4.550 -0.002 0.000 0.290 130 Y C 2.741 178.736 175.900 0.158 0.000 1.137 130 Y CA 1.799 60.002 58.100 0.171 0.000 1.163 130 Y CB -0.042 38.608 38.460 0.316 0.000 0.988 130 Y HN 0.321 nan 8.280 nan 0.000 0.518 131 Q N 0.334 120.291 119.800 0.261 0.000 2.124 131 Q HA -0.199 4.139 4.340 -0.002 0.000 0.202 131 Q C 2.070 178.143 176.000 0.122 0.000 0.977 131 Q CA 1.388 57.303 55.803 0.186 0.000 0.850 131 Q CB -0.342 28.479 28.738 0.138 0.000 0.901 131 Q HN 0.464 nan 8.270 nan 0.000 0.429 132 K N 0.028 120.475 120.400 0.077 0.000 2.057 132 K HA -0.090 4.228 4.320 -0.002 0.000 0.207 132 K C 2.183 178.807 176.600 0.039 0.000 1.049 132 K CA 1.168 57.483 56.287 0.046 0.000 0.931 132 K CB 0.026 32.542 32.500 0.027 0.000 0.714 132 K HN -0.021 nan 8.250 nan 0.000 0.440 133 V N 0.979 120.910 119.914 0.028 0.000 2.379 133 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 133 V C 2.243 178.412 176.094 0.126 0.000 1.044 133 V CA 1.692 64.005 62.300 0.021 0.000 1.036 133 V CB -0.379 31.396 31.823 -0.080 0.000 0.664 133 V HN 0.239 nan 8.190 nan 0.000 0.453 134 V N -0.596 119.462 119.914 0.241 0.000 2.594 134 V HA -0.113 4.005 4.120 -0.002 0.000 0.253 134 V C 2.476 178.659 176.094 0.149 0.000 1.069 134 V CA 1.760 64.219 62.300 0.265 0.000 1.082 134 V CB -1.368 30.610 31.823 0.259 0.000 0.680 134 V HN 0.370 nan 8.190 nan 0.000 0.469 135 A N 1.510 124.396 122.820 0.110 0.000 1.902 135 A HA 0.076 4.394 4.320 -0.002 0.000 0.217 135 A C 2.383 180.000 177.584 0.054 0.000 1.181 135 A CA 1.974 54.056 52.037 0.075 0.000 0.623 135 A CB -1.487 17.550 19.000 0.061 0.000 0.818 135 A HN 0.668 nan 8.150 nan 0.000 0.443 136 G N -0.307 108.518 108.800 0.042 0.000 2.484 136 G HA2 -0.160 3.798 3.960 -0.002 0.000 0.215 136 G HA3 -0.160 3.798 3.960 -0.002 0.000 0.215 136 G C 1.522 176.426 174.900 0.006 0.000 1.219 136 G CA 1.400 46.513 45.100 0.021 0.000 0.791 136 G HN 0.330 nan 8.290 nan 0.000 0.550 137 V N 1.763 121.668 119.914 -0.015 0.000 2.370 137 V HA -0.227 3.892 4.120 -0.002 0.000 0.252 137 V C 3.316 179.307 176.094 -0.173 0.000 1.068 137 V CA 2.259 64.484 62.300 -0.124 0.000 1.061 137 V CB -0.967 30.812 31.823 -0.075 0.000 0.656 137 V HN 0.517 nan 8.190 nan 0.000 0.455 138 A N 0.260 123.057 122.820 -0.038 0.000 1.929 138 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 138 A C 2.033 179.665 177.584 0.079 0.000 1.176 138 A CA 1.714 53.764 52.037 0.021 0.000 0.628 138 A CB -0.571 18.509 19.000 0.134 0.000 0.816 138 A HN 0.598 nan 8.150 nan 0.000 0.444 139 N N 0.595 119.333 118.700 0.063 0.000 2.309 139 N HA -0.054 4.685 4.740 -0.002 0.000 0.182 139 N C 1.674 177.253 175.510 0.115 0.000 1.018 139 N CA 1.389 54.494 53.050 0.093 0.000 0.876 139 N CB -0.426 38.105 38.487 0.074 0.000 0.972 139 N HN 0.491 nan 8.380 nan 0.000 0.434 140 A N 0.427 123.279 122.820 0.054 0.000 2.021 140 A HA 0.126 4.445 4.320 -0.002 0.000 0.216 140 A C 2.256 179.897 177.584 0.095 0.000 1.163 140 A CA 0.340 52.434 52.037 0.096 0.000 0.676 140 A CB -0.386 18.692 19.000 0.128 0.000 0.818 140 A HN 0.159 nan 8.150 nan 0.000 0.453 141 L N -0.869 120.290 121.223 -0.108 0.000 2.217 141 L HA -0.065 4.274 4.340 -0.002 0.000 0.211 141 L C 2.733 179.770 176.870 0.277 0.000 1.107 141 L CA 0.890 55.636 54.840 -0.157 0.000 0.783 141 L CB -0.118 41.380 42.059 -0.935 0.000 0.919 141 L HN 0.412 nan 8.230 nan 0.000 0.442 142 A N -1.774 121.232 122.820 0.311 0.000 2.169 142 A HA -0.189 4.130 4.320 -0.002 0.000 0.212 142 A C 1.846 179.605 177.584 0.292 0.000 1.153 142 A CA 0.556 52.753 52.037 0.267 0.000 0.756 142 A CB -0.687 18.371 19.000 0.096 0.000 0.813 142 A HN 0.468 nan 8.150 nan 0.000 0.471 143 H N -0.055 119.137 119.070 0.202 0.000 2.567 143 H HA 0.074 4.629 4.556 -0.002 0.000 0.276 143 H C 1.057 176.501 175.328 0.192 0.000 1.016 143 H CA 1.311 57.458 56.048 0.166 0.000 1.186 143 H CB 0.225 30.057 29.762 0.117 0.000 1.351 143 H HN 0.241 nan 8.280 nan 0.000 0.605 144 K N -0.303 120.230 120.400 0.221 0.000 2.447 144 K HA 0.032 4.350 4.320 -0.002 0.000 0.205 144 K C -0.780 175.956 176.600 0.228 0.000 1.059 144 K CA -0.265 56.103 56.287 0.135 0.000 1.065 144 K CB 0.538 33.120 32.500 0.136 0.000 0.885 144 K HN 0.161 nan 8.250 nan 0.000 0.545 145 Y N 2.421 122.787 120.300 0.109 0.000 2.597 145 Y HA -0.040 4.508 4.550 -0.003 0.000 0.336 145 Y C 1.152 177.127 175.900 0.126 0.000 1.216 145 Y CA 0.423 58.592 58.100 0.115 0.000 1.463 145 Y CB 0.273 38.761 38.460 0.046 0.000 1.303 145 Y HN 0.265 nan 8.280 nan 0.000 0.576 146 H N 0.000 119.129 119.070 0.098 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.077 56.048 0.048 0.000 1.023 146 H CB 0.000 29.767 29.762 0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496