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 1hbs_1_H DATA FIRST_RESID 1 DATA SEQUENCE VHLTPVEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.135 176.094 0.068 0.000 1.182 1 V CA 0.000 62.323 62.300 0.038 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 H N 3.501 122.560 119.070 -0.019 0.000 2.944 2 H HA 0.395 4.951 4.556 -0.000 0.000 0.278 2 H C -0.449 174.863 175.328 -0.026 0.000 1.083 2 H CA 0.232 56.269 56.048 -0.019 0.000 1.479 2 H CB 0.985 30.739 29.762 -0.014 0.000 1.486 2 H HN 0.356 nan 8.280 nan 0.000 0.493 3 L N 3.480 124.644 121.223 -0.097 0.000 2.344 3 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 3 L C 0.058 176.869 176.870 -0.098 0.000 1.035 3 L CA -0.431 54.362 54.840 -0.079 0.000 0.807 3 L CB 1.582 43.593 42.059 -0.080 0.000 1.237 3 L HN 0.476 nan 8.230 nan 0.000 0.442 4 T N 3.756 118.275 114.554 -0.058 0.000 2.823 4 T HA 0.345 4.695 4.350 -0.000 0.000 0.279 4 T C -2.139 172.531 174.700 -0.050 0.000 0.998 4 T CA -1.048 61.024 62.100 -0.047 0.000 0.994 4 T CB 1.956 70.811 68.868 -0.021 0.000 0.960 4 T HN 0.406 nan 8.240 nan 0.000 0.448 5 P HA 0.077 nan 4.420 nan 0.000 0.221 5 P C 1.299 178.579 177.300 -0.035 0.000 1.155 5 P CA 0.198 63.272 63.100 -0.043 0.000 0.812 5 P CB 0.332 32.010 31.700 -0.037 0.000 0.801 6 V N -0.528 119.369 119.914 -0.027 0.000 2.685 6 V HA -0.055 4.065 4.120 -0.000 0.000 0.244 6 V C 2.174 178.257 176.094 -0.018 0.000 1.054 6 V CA 1.240 63.528 62.300 -0.019 0.000 1.076 6 V CB -0.760 31.055 31.823 -0.013 0.000 0.725 6 V HN 0.045 nan 8.190 nan 0.000 0.467 7 E N 0.506 120.693 120.200 -0.022 0.000 2.219 7 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 7 E C 1.538 178.120 176.600 -0.030 0.000 0.998 7 E CA 1.236 57.624 56.400 -0.020 0.000 0.818 7 E CB 0.040 29.728 29.700 -0.019 0.000 0.741 7 E HN 0.546 nan 8.360 nan 0.000 0.477 8 K N -0.346 120.029 120.400 -0.042 0.000 2.458 8 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 8 K C 1.335 177.914 176.600 -0.035 0.000 1.024 8 K CA 0.174 56.427 56.287 -0.057 0.000 1.108 8 K CB 0.554 33.007 32.500 -0.079 0.000 0.846 8 K HN -0.099 nan 8.250 nan 0.000 0.518 9 S N 0.564 116.256 115.700 -0.013 0.000 2.496 9 S HA 0.059 4.528 4.470 -0.000 0.000 0.224 9 S C 2.021 176.637 174.600 0.027 0.000 0.996 9 S CA 0.448 58.650 58.200 0.003 0.000 0.927 9 S CB 0.008 63.209 63.200 0.001 0.000 0.774 9 S HN 0.441 nan 8.310 nan 0.000 0.524 10 A N 2.150 124.985 122.820 0.025 0.000 1.835 10 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 10 A C 2.291 179.949 177.584 0.124 0.000 1.199 10 A CA 1.990 54.062 52.037 0.060 0.000 0.615 10 A CB -1.092 17.931 19.000 0.038 0.000 0.838 10 A HN 0.478 nan 8.150 nan 0.000 0.444 11 V N -2.143 117.821 119.914 0.083 0.000 3.217 11 V HA -0.050 4.070 4.120 -0.000 0.000 0.264 11 V C 1.990 178.128 176.094 0.075 0.000 1.135 11 V CA 1.894 64.239 62.300 0.075 0.000 1.142 11 V CB -1.328 30.368 31.823 -0.212 0.000 0.754 11 V HN 0.480 nan 8.190 nan 0.000 0.484 12 T N 0.659 115.241 114.554 0.047 0.000 2.976 12 T HA 0.242 4.592 4.350 -0.000 0.000 0.257 12 T C 2.143 176.920 174.700 0.130 0.000 1.051 12 T CA 1.242 63.372 62.100 0.049 0.000 1.141 12 T CB -0.049 68.809 68.868 -0.017 0.000 0.881 12 T HN 0.581 nan 8.240 nan 0.000 0.461 13 A N 2.212 125.103 122.820 0.118 0.000 1.840 13 A HA 0.113 4.433 4.320 -0.000 0.000 0.214 13 A C 2.275 179.943 177.584 0.141 0.000 1.198 13 A CA 0.989 53.093 52.037 0.111 0.000 0.608 13 A CB -0.919 18.121 19.000 0.066 0.000 0.839 13 A HN 0.430 nan 8.150 nan 0.000 0.443 14 L N -2.031 119.276 121.223 0.140 0.000 1.971 14 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 14 L C 2.497 179.498 176.870 0.218 0.000 1.072 14 L CA 1.732 56.604 54.840 0.055 0.000 0.758 14 L CB -1.232 40.755 42.059 -0.119 0.000 0.889 14 L HN 0.713 nan 8.230 nan 0.000 0.433 15 W N 2.196 123.594 121.300 0.164 0.000 2.582 15 W HA -0.219 4.441 4.660 -0.000 0.000 0.290 15 W C 1.595 178.218 176.519 0.174 0.000 1.161 15 W CA 1.115 58.591 57.345 0.217 0.000 1.117 15 W CB -0.298 29.306 29.460 0.240 0.000 1.146 15 W HN 0.321 nan 8.180 nan 0.000 0.563 16 G N 0.257 109.134 108.800 0.129 0.000 2.447 16 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.211 16 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.211 16 G C 1.322 176.264 174.900 0.071 0.000 1.184 16 G CA 0.382 45.542 45.100 0.101 0.000 0.813 16 G HN 0.144 nan 8.290 nan 0.000 0.540 17 K N -0.132 120.372 120.400 0.173 0.000 2.404 17 K HA 0.279 4.599 4.320 -0.000 0.000 0.194 17 K C -0.014 176.659 176.600 0.122 0.000 1.023 17 K CA -0.186 56.248 56.287 0.245 0.000 1.094 17 K CB 0.966 33.905 32.500 0.732 0.000 0.841 17 K HN 0.119 nan 8.250 nan 0.000 0.523 18 V N 2.949 122.832 119.914 -0.051 0.000 2.372 18 V HA 0.074 4.194 4.120 -0.000 0.000 0.261 18 V C -0.335 175.494 176.094 -0.441 0.000 1.055 18 V CA -0.761 61.305 62.300 -0.389 0.000 0.930 18 V CB 0.523 31.866 31.823 -0.800 0.000 1.031 18 V HN 0.214 nan 8.190 nan 0.000 0.479 19 N N 5.525 124.005 118.700 -0.367 0.000 2.699 19 N HA 0.204 4.944 4.740 -0.000 0.000 0.232 19 N C 0.679 176.024 175.510 -0.275 0.000 1.027 19 N CA -0.281 52.614 53.050 -0.257 0.000 0.920 19 N CB 1.444 39.803 38.487 -0.213 0.000 1.148 19 N HN 0.240 nan 8.380 nan 0.000 0.509 20 V N 2.576 122.349 119.914 -0.236 0.000 2.231 20 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 20 V C 1.329 177.382 176.094 -0.068 0.000 1.058 20 V CA 2.256 64.476 62.300 -0.134 0.000 1.022 20 V CB -0.509 31.318 31.823 0.008 0.000 0.640 20 V HN 0.581 nan 8.190 nan 0.000 0.445 21 D N -0.155 120.207 120.400 -0.065 0.000 2.097 21 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 21 D C 2.196 178.457 176.300 -0.066 0.000 0.989 21 D CA 1.667 55.638 54.000 -0.047 0.000 0.827 21 D CB -0.372 40.402 40.800 -0.042 0.000 0.966 21 D HN 0.805 nan 8.370 nan 0.000 0.456 22 E N 0.831 120.976 120.200 -0.092 0.000 2.152 22 E HA -0.126 4.223 4.350 -0.000 0.000 0.192 22 E C 1.766 178.300 176.600 -0.110 0.000 0.983 22 E CA 1.299 57.641 56.400 -0.096 0.000 0.818 22 E CB 0.045 29.685 29.700 -0.101 0.000 0.758 22 E HN 0.304 nan 8.360 nan 0.000 0.467 23 V N -2.363 117.462 119.914 -0.149 0.000 3.650 23 V HA 0.384 4.504 4.120 -0.000 0.000 0.271 23 V C 2.016 178.059 176.094 -0.085 0.000 1.281 23 V CA 0.540 62.752 62.300 -0.147 0.000 1.120 23 V CB 0.235 31.912 31.823 -0.243 0.000 0.856 23 V HN 0.267 nan 8.190 nan 0.000 0.443 24 G N 1.052 109.814 108.800 -0.064 0.000 2.464 24 G HA2 0.077 4.037 3.960 -0.000 0.000 0.217 24 G HA3 0.077 4.037 3.960 -0.000 0.000 0.217 24 G C 1.390 176.262 174.900 -0.045 0.000 1.138 24 G CA 0.742 45.820 45.100 -0.036 0.000 0.793 24 G HN 0.650 nan 8.290 nan 0.000 0.539 25 G N 0.350 109.123 108.800 -0.045 0.000 2.394 25 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.214 25 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.214 25 G C 1.548 176.427 174.900 -0.034 0.000 1.176 25 G CA 0.865 45.943 45.100 -0.037 0.000 0.786 25 G HN 0.325 nan 8.290 nan 0.000 0.533 26 E N 0.800 120.976 120.200 -0.041 0.000 2.038 26 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 26 E C 2.932 179.511 176.600 -0.036 0.000 1.000 26 E CA 1.166 57.543 56.400 -0.038 0.000 0.803 26 E CB -0.375 29.300 29.700 -0.042 0.000 0.750 26 E HN 0.287 nan 8.360 nan 0.000 0.448 27 A N 1.318 124.116 122.820 -0.037 0.000 1.834 27 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 27 A C 2.214 179.791 177.584 -0.012 0.000 1.203 27 A CA 1.590 53.610 52.037 -0.029 0.000 0.621 27 A CB -0.959 18.016 19.000 -0.042 0.000 0.841 27 A HN 0.288 nan 8.150 nan 0.000 0.446 28 L N 0.101 121.310 121.223 -0.023 0.000 2.056 28 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 28 L C 2.530 179.396 176.870 -0.007 0.000 1.078 28 L CA 2.188 57.022 54.840 -0.011 0.000 0.749 28 L CB -1.698 40.339 42.059 -0.037 0.000 0.901 28 L HN 0.444 nan 8.230 nan 0.000 0.433 29 G N 0.027 108.820 108.800 -0.013 0.000 2.759 29 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.224 29 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.224 29 G C 1.741 176.632 174.900 -0.015 0.000 1.173 29 G CA 1.441 46.535 45.100 -0.011 0.000 0.770 29 G HN 0.465 nan 8.290 nan 0.000 0.626 30 R N -0.187 120.298 120.500 -0.026 0.000 2.120 30 R HA 0.047 4.387 4.340 -0.000 0.000 0.234 30 R C 2.543 178.827 176.300 -0.028 0.000 1.123 30 R CA 1.196 57.272 56.100 -0.039 0.000 0.975 30 R CB -0.484 29.789 30.300 -0.045 0.000 0.866 30 R HN 0.452 nan 8.270 nan 0.000 0.446 31 L N 0.696 121.933 121.223 0.023 0.000 2.023 31 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 31 L C 1.730 178.615 176.870 0.025 0.000 1.073 31 L CA 1.665 56.565 54.840 0.100 0.000 0.745 31 L CB -0.533 41.589 42.059 0.104 0.000 0.900 31 L HN -0.015 nan 8.230 nan 0.000 0.435 32 L N -0.298 120.936 121.223 0.018 0.000 2.197 32 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 32 L C 2.419 179.256 176.870 -0.055 0.000 1.095 32 L CA 1.679 56.524 54.840 0.009 0.000 0.764 32 L CB -1.406 40.675 42.059 0.036 0.000 0.897 32 L HN 0.312 nan 8.230 nan 0.000 0.436 33 V N -3.250 116.613 119.914 -0.084 0.000 2.685 33 V HA -0.029 4.091 4.120 -0.000 0.000 0.244 33 V C 2.186 178.164 176.094 -0.192 0.000 1.054 33 V CA 0.733 62.967 62.300 -0.110 0.000 1.076 33 V CB -0.275 31.496 31.823 -0.088 0.000 0.725 33 V HN 0.170 nan 8.190 nan 0.000 0.467 34 V N -1.508 118.215 119.914 -0.319 0.000 2.379 34 V HA -0.014 4.106 4.120 -0.000 0.000 0.243 34 V C 1.024 176.634 176.094 -0.806 0.000 1.035 34 V CA 1.234 63.144 62.300 -0.649 0.000 1.035 34 V CB -0.475 30.890 31.823 -0.763 0.000 0.673 34 V HN 0.555 nan 8.190 nan 0.000 0.457 35 Y N 1.433 121.493 120.300 -0.400 0.000 2.806 35 Y HA 0.354 4.904 4.550 -0.000 0.000 0.364 35 Y C -1.300 173.928 175.900 -1.120 0.000 1.101 35 Y CA -3.423 54.060 58.100 -1.028 0.000 1.256 35 Y CB -0.320 37.758 38.460 -0.636 0.000 1.363 35 Y HN 0.205 nan 8.280 nan 0.000 0.592 36 P HA -0.255 nan 4.420 nan 0.000 0.219 36 P C 0.923 178.149 177.300 -0.124 0.000 1.151 36 P CA 2.069 65.040 63.100 -0.216 0.000 0.850 36 P CB -0.066 31.646 31.700 0.020 0.000 0.784 37 W N 1.092 122.431 121.300 0.064 0.000 3.310 37 W HA 0.136 4.796 4.660 -0.000 0.000 0.259 37 W C 1.220 177.706 176.519 -0.053 0.000 1.324 37 W CA 0.814 58.152 57.345 -0.012 0.000 1.636 37 W CB -1.939 27.507 29.460 -0.023 0.000 1.104 37 W HN -0.117 nan 8.180 nan 0.000 0.722 38 T N -2.516 111.913 114.554 -0.207 0.000 2.851 38 T HA -0.189 4.161 4.350 -0.000 0.000 0.262 38 T C 1.718 176.546 174.700 0.213 0.000 1.043 38 T CA 1.231 63.368 62.100 0.061 0.000 1.140 38 T CB -0.589 68.346 68.868 0.111 0.000 0.872 38 T HN 0.310 nan 8.240 nan 0.000 0.446 39 Q N 0.714 120.587 119.800 0.121 0.000 2.156 39 Q HA -0.237 4.103 4.340 -0.000 0.000 0.211 39 Q C 2.524 178.434 176.000 -0.151 0.000 0.995 39 Q CA 1.285 57.179 55.803 0.151 0.000 0.877 39 Q CB -0.352 28.442 28.738 0.092 0.000 0.920 39 Q HN 0.367 nan 8.270 nan 0.000 0.416 40 R N -0.019 120.298 120.500 -0.305 0.000 2.265 40 R HA -0.219 4.121 4.340 -0.000 0.000 0.268 40 R C 1.617 177.412 176.300 -0.842 0.000 1.178 40 R CA 1.795 57.520 56.100 -0.625 0.000 1.005 40 R CB -0.379 29.392 30.300 -0.881 0.000 0.891 40 R HN 0.305 nan 8.270 nan 0.000 0.472 41 F N -1.344 118.155 119.950 -0.752 0.000 2.746 41 F HA 0.144 4.671 4.527 -0.000 0.000 0.297 41 F C 0.299 175.407 175.800 -1.154 0.000 1.113 41 F CA -0.343 57.042 58.000 -1.026 0.000 1.367 41 F CB 0.201 38.474 39.000 -1.213 0.000 1.111 41 F HN -0.161 nan 8.300 nan 0.000 0.590 42 F N 0.203 120.054 119.950 -0.165 0.000 2.449 42 F HA 0.480 5.007 4.527 -0.000 0.000 0.329 42 F C -0.111 175.599 175.800 -0.149 0.000 1.245 42 F CA -1.939 55.846 58.000 -0.360 0.000 1.193 42 F CB -0.530 37.675 39.000 -1.326 0.000 1.425 42 F HN 0.005 nan 8.300 nan 0.000 0.544 43 E N -0.687 119.570 120.200 0.096 0.000 2.609 43 E HA 0.117 4.467 4.350 -0.000 0.000 0.208 43 E C 1.211 177.908 176.600 0.162 0.000 1.013 43 E CA 0.055 56.535 56.400 0.135 0.000 1.093 43 E CB 0.485 30.233 29.700 0.080 0.000 1.129 43 E HN 0.436 nan 8.360 nan 0.000 0.450 44 S N -0.655 115.199 115.700 0.256 0.000 2.512 44 S HA 0.127 4.596 4.470 -0.000 0.000 0.216 44 S C 1.231 176.010 174.600 0.298 0.000 1.006 44 S CA -0.351 57.986 58.200 0.228 0.000 0.915 44 S CB -0.305 63.000 63.200 0.175 0.000 0.824 44 S HN 0.325 nan 8.310 nan 0.000 0.497 45 F N 2.473 122.482 119.950 0.099 0.000 2.407 45 F HA 0.253 4.779 4.527 -0.000 0.000 0.299 45 F C 2.047 177.877 175.800 0.051 0.000 1.097 45 F CA 0.776 58.824 58.000 0.079 0.000 1.422 45 F CB -0.008 39.054 39.000 0.104 0.000 1.067 45 F HN 0.595 nan 8.300 nan 0.000 0.539 46 G N 0.271 109.200 108.800 0.214 0.000 2.578 46 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.232 46 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.232 46 G C -1.078 173.897 174.900 0.124 0.000 1.176 46 G CA -0.315 44.866 45.100 0.136 0.000 0.968 46 G HN 0.169 nan 8.290 nan 0.000 0.583 47 D N 1.776 122.229 120.400 0.088 0.000 2.325 47 D HA 0.563 5.203 4.640 -0.000 0.000 0.251 47 D C 1.194 177.546 176.300 0.086 0.000 1.196 47 D CA -0.178 53.864 54.000 0.070 0.000 0.866 47 D CB 0.937 41.765 40.800 0.046 0.000 1.101 47 D HN 0.362 nan 8.370 nan 0.000 0.476 48 L N 1.551 122.827 121.223 0.088 0.000 3.217 48 L HA 0.063 4.403 4.340 -0.000 0.000 0.288 48 L C 1.272 178.178 176.870 0.058 0.000 1.202 48 L CA 0.104 54.996 54.840 0.087 0.000 1.027 48 L CB 0.092 42.214 42.059 0.105 0.000 1.427 48 L HN 0.294 nan 8.230 nan 0.000 0.600 49 S N 0.220 115.948 115.700 0.047 0.000 2.595 49 S HA 0.026 4.496 4.470 -0.000 0.000 0.235 49 S C 0.811 175.426 174.600 0.025 0.000 0.974 49 S CA 0.390 58.611 58.200 0.035 0.000 0.942 49 S CB -0.474 62.745 63.200 0.031 0.000 0.766 49 S HN 0.580 nan 8.310 nan 0.000 0.536 50 T N -2.789 111.779 114.554 0.022 0.000 2.827 50 T HA 0.359 4.709 4.350 -0.000 0.000 0.328 50 T C -3.032 171.671 174.700 0.005 0.000 1.598 50 T CA -1.362 60.744 62.100 0.011 0.000 1.043 50 T CB 1.240 70.114 68.868 0.010 0.000 1.447 50 T HN -0.262 nan 8.240 nan 0.000 0.491 51 P HA -0.106 nan 4.420 nan 0.000 0.218 51 P C 0.794 178.088 177.300 -0.009 0.000 1.146 51 P CA 1.147 64.238 63.100 -0.015 0.000 0.820 51 P CB 0.076 31.759 31.700 -0.028 0.000 0.778 52 D N -1.101 119.296 120.400 -0.004 0.000 2.213 52 D HA 0.040 4.680 4.640 -0.000 0.000 0.205 52 D C 1.936 178.240 176.300 0.006 0.000 0.961 52 D CA 0.956 54.955 54.000 -0.002 0.000 0.853 52 D CB 0.022 40.821 40.800 -0.002 0.000 0.967 52 D HN 0.091 nan 8.370 nan 0.000 0.496 53 A N 0.627 123.455 122.820 0.014 0.000 1.970 53 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 53 A C 2.407 180.008 177.584 0.029 0.000 1.170 53 A CA 0.425 52.476 52.037 0.022 0.000 0.645 53 A CB -0.542 18.479 19.000 0.036 0.000 0.816 53 A HN 0.061 nan 8.150 nan 0.000 0.447 54 V N 0.614 120.545 119.914 0.028 0.000 2.214 54 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 54 V C 2.602 178.711 176.094 0.026 0.000 1.051 54 V CA 2.487 64.809 62.300 0.036 0.000 1.003 54 V CB -0.551 31.289 31.823 0.028 0.000 0.635 54 V HN 0.595 nan 8.190 nan 0.000 0.447 55 M N 0.225 119.829 119.600 0.005 0.000 2.435 55 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 55 M C 1.949 178.243 176.300 -0.009 0.000 1.065 55 M CA 1.834 57.130 55.300 -0.006 0.000 1.076 55 M CB -2.047 30.545 32.600 -0.013 0.000 1.403 55 M HN 0.453 nan 8.290 nan 0.000 0.454 56 G N -0.449 108.345 108.800 -0.009 0.000 2.673 56 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.208 56 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.208 56 G C 0.768 175.658 174.900 -0.016 0.000 1.128 56 G CA -0.314 44.778 45.100 -0.012 0.000 0.805 56 G HN 0.393 nan 8.290 nan 0.000 0.526 57 N N 1.643 120.340 118.700 -0.005 0.000 2.452 57 N HA 0.086 4.826 4.740 -0.000 0.000 0.266 57 N C -1.435 174.034 175.510 -0.067 0.000 1.209 57 N CA -0.964 52.073 53.050 -0.021 0.000 0.929 57 N CB 2.167 40.662 38.487 0.014 0.000 1.063 57 N HN 0.077 nan 8.380 nan 0.000 0.472 58 P HA 0.005 nan 4.420 nan 0.000 0.245 58 P C 0.693 177.865 177.300 -0.213 0.000 1.206 58 P CA 0.724 63.754 63.100 -0.117 0.000 0.781 58 P CB 0.562 32.212 31.700 -0.083 0.000 0.994 59 K N -0.242 119.924 120.400 -0.390 0.000 2.284 59 K HA 0.061 4.381 4.320 -0.000 0.000 0.198 59 K C 1.930 178.007 176.600 -0.871 0.000 1.048 59 K CA 0.331 56.188 56.287 -0.717 0.000 0.987 59 K CB -0.125 32.018 32.500 -0.596 0.000 0.800 59 K HN -0.167 nan 8.250 nan 0.000 0.486 60 V N 1.321 120.939 119.914 -0.494 0.000 2.283 60 V HA -0.155 3.965 4.120 -0.000 0.000 0.243 60 V C 1.811 177.895 176.094 -0.017 0.000 1.039 60 V CA 1.636 63.914 62.300 -0.037 0.000 1.016 60 V CB -0.153 31.749 31.823 0.132 0.000 0.650 60 V HN 0.248 nan 8.190 nan 0.000 0.449 61 K N -0.355 120.014 120.400 -0.053 0.000 2.365 61 K HA -0.002 4.318 4.320 -0.000 0.000 0.199 61 K C 2.033 178.617 176.600 -0.027 0.000 1.045 61 K CA 1.038 57.305 56.287 -0.034 0.000 0.962 61 K CB -0.135 32.340 32.500 -0.042 0.000 0.759 61 K HN 0.494 nan 8.250 nan 0.000 0.469 62 A N 0.463 123.271 122.820 -0.022 0.000 1.903 62 A HA -0.146 4.174 4.320 -0.000 0.000 0.213 62 A C 1.881 179.504 177.584 0.065 0.000 1.185 62 A CA 1.180 53.219 52.037 0.004 0.000 0.628 62 A CB -0.603 18.390 19.000 -0.011 0.000 0.830 62 A HN 0.314 nan 8.150 nan 0.000 0.446 63 H N 0.389 119.449 119.070 -0.017 0.000 2.265 63 H HA -0.124 4.432 4.556 -0.000 0.000 0.295 63 H C 2.156 177.535 175.328 0.084 0.000 1.084 63 H CA 2.245 58.347 56.048 0.090 0.000 1.261 63 H CB -0.915 29.020 29.762 0.290 0.000 1.360 63 H HN 0.290 nan 8.280 nan 0.000 0.487 64 G N 0.663 109.407 108.800 -0.093 0.000 2.440 64 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 64 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 64 G C 1.576 176.429 174.900 -0.077 0.000 1.154 64 G CA 1.328 46.351 45.100 -0.128 0.000 0.767 64 G HN 0.571 nan 8.290 nan 0.000 0.552 65 K N 1.071 121.455 120.400 -0.028 0.000 2.400 65 K HA 0.167 4.487 4.320 -0.000 0.000 0.194 65 K C 1.878 178.500 176.600 0.037 0.000 1.033 65 K CA 0.823 57.119 56.287 0.015 0.000 1.021 65 K CB -0.146 32.364 32.500 0.017 0.000 0.808 65 K HN 0.179 nan 8.250 nan 0.000 0.505 66 K N 1.712 122.115 120.400 0.004 0.000 2.049 66 K HA -0.177 4.143 4.320 -0.000 0.000 0.219 66 K C 1.864 178.502 176.600 0.064 0.000 1.056 66 K CA 2.350 58.660 56.287 0.039 0.000 0.946 66 K CB -0.599 31.927 32.500 0.042 0.000 0.723 66 K HN 0.041 nan 8.250 nan 0.000 0.453 67 V N 0.228 120.148 119.914 0.010 0.000 2.255 67 V HA -0.145 3.975 4.120 -0.000 0.000 0.243 67 V C 2.307 178.478 176.094 0.128 0.000 1.038 67 V CA 1.792 64.109 62.300 0.029 0.000 1.008 67 V CB -0.538 31.200 31.823 -0.143 0.000 0.645 67 V HN 0.346 nan 8.190 nan 0.000 0.449 68 L N 0.736 122.017 121.223 0.098 0.000 2.549 68 L HA -0.007 4.333 4.340 -0.000 0.000 0.230 68 L C 2.077 179.182 176.870 0.391 0.000 1.162 68 L CA 1.204 56.202 54.840 0.264 0.000 0.834 68 L CB -0.501 41.648 42.059 0.151 0.000 0.947 68 L HN 0.394 nan 8.230 nan 0.000 0.452 69 G N -1.505 107.440 108.800 0.242 0.000 2.408 69 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.213 69 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.213 69 G C 1.640 176.659 174.900 0.199 0.000 1.177 69 G CA 0.485 45.716 45.100 0.219 0.000 0.802 69 G HN 0.468 nan 8.290 nan 0.000 0.533 70 A N 0.587 123.514 122.820 0.179 0.000 1.917 70 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 70 A C 2.169 179.843 177.584 0.151 0.000 1.182 70 A CA 1.712 53.832 52.037 0.137 0.000 0.633 70 A CB -0.658 18.424 19.000 0.137 0.000 0.819 70 A HN 0.396 nan 8.150 nan 0.000 0.448 71 F N 1.678 121.684 119.950 0.093 0.000 2.051 71 F HA -0.225 4.302 4.527 -0.000 0.000 0.296 71 F C 2.701 178.497 175.800 -0.007 0.000 1.122 71 F CA 2.207 60.243 58.000 0.060 0.000 1.201 71 F CB -0.335 38.696 39.000 0.052 0.000 0.978 71 F HN 0.269 nan 8.300 nan 0.000 0.472 72 S N 0.098 115.966 115.700 0.279 0.000 2.372 72 S HA -0.289 4.180 4.470 -0.000 0.000 0.227 72 S C 1.352 175.964 174.600 0.020 0.000 1.044 72 S CA 1.799 60.194 58.200 0.326 0.000 1.050 72 S CB -0.781 62.736 63.200 0.527 0.000 0.901 72 S HN 0.460 nan 8.310 nan 0.000 0.447 73 D N 0.971 121.387 120.400 0.027 0.000 2.378 73 D HA 0.126 4.766 4.640 -0.000 0.000 0.227 73 D C 1.627 177.843 176.300 -0.140 0.000 1.012 73 D CA 0.711 54.691 54.000 -0.033 0.000 0.905 73 D CB -0.487 40.317 40.800 0.007 0.000 0.895 73 D HN 0.542 nan 8.370 nan 0.000 0.532 74 G N -0.369 108.281 108.800 -0.249 0.000 3.126 74 G HA2 0.015 3.974 3.960 -0.000 0.000 0.224 74 G HA3 0.015 3.974 3.960 -0.000 0.000 0.224 74 G C 1.429 176.189 174.900 -0.234 0.000 1.142 74 G CA -0.250 44.723 45.100 -0.212 0.000 0.759 74 G HN 0.168 nan 8.290 nan 0.000 0.550 75 L N 1.091 122.089 121.223 -0.374 0.000 2.129 75 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 75 L C 3.160 179.848 176.870 -0.303 0.000 1.087 75 L CA 1.654 56.222 54.840 -0.453 0.000 0.757 75 L CB -0.145 41.508 42.059 -0.676 0.000 0.896 75 L HN 0.272 nan 8.230 nan 0.000 0.434 76 A N -0.553 122.082 122.820 -0.308 0.000 1.835 76 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 76 A C 1.096 178.225 177.584 -0.758 0.000 1.199 76 A CA 1.828 53.591 52.037 -0.457 0.000 0.615 76 A CB -0.822 17.993 19.000 -0.308 0.000 0.838 76 A HN 0.608 nan 8.150 nan 0.000 0.444 77 H N -0.309 118.669 119.070 -0.155 0.000 2.507 77 H HA 0.395 4.951 4.556 -0.000 0.000 0.271 77 H C -0.163 175.101 175.328 -0.106 0.000 1.224 77 H CA -0.457 55.508 56.048 -0.138 0.000 1.000 77 H CB -0.046 29.610 29.762 -0.175 0.000 1.663 77 H HN 0.362 nan 8.280 nan 0.000 0.548 78 L N -1.215 119.962 121.223 -0.076 0.000 2.779 78 L HA 0.268 4.608 4.340 -0.000 0.000 0.239 78 L C 0.698 177.541 176.870 -0.045 0.000 1.245 78 L CA -0.081 54.726 54.840 -0.055 0.000 1.064 78 L CB -0.555 41.443 42.059 -0.103 0.000 1.350 78 L HN 0.254 nan 8.230 nan 0.000 0.455 79 D N 0.029 120.415 120.400 -0.024 0.000 2.566 79 D HA -0.001 4.639 4.640 -0.000 0.000 0.253 79 D C 0.674 176.973 176.300 -0.002 0.000 0.992 79 D CA 0.563 54.551 54.000 -0.020 0.000 0.940 79 D CB -0.151 40.635 40.800 -0.022 0.000 1.095 79 D HN 0.388 nan 8.370 nan 0.000 0.480 80 N N -0.054 118.658 118.700 0.020 0.000 2.696 80 N HA 0.247 4.987 4.740 -0.000 0.000 0.246 80 N C 0.158 175.702 175.510 0.057 0.000 1.057 80 N CA -0.419 52.636 53.050 0.007 0.000 0.867 80 N CB 0.939 39.415 38.487 -0.019 0.000 1.141 80 N HN 0.066 nan 8.380 nan 0.000 0.517 81 L N 1.826 123.119 121.223 0.117 0.000 2.034 81 L HA 0.059 4.399 4.340 -0.000 0.000 0.203 81 L C 1.720 178.911 176.870 0.535 0.000 1.074 81 L CA 0.784 55.855 54.840 0.385 0.000 0.748 81 L CB -0.358 41.826 42.059 0.210 0.000 0.905 81 L HN 0.372 nan 8.230 nan 0.000 0.439 82 K N 1.096 121.612 120.400 0.192 0.000 2.097 82 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 82 K C 2.021 178.681 176.600 0.100 0.000 1.050 82 K CA 1.123 57.513 56.287 0.171 0.000 0.938 82 K CB -1.415 31.044 32.500 -0.069 0.000 0.718 82 K HN 0.267 nan 8.250 nan 0.000 0.442 83 G N 1.131 109.948 108.800 0.027 0.000 2.672 83 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.218 83 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.218 83 G C 1.472 176.299 174.900 -0.122 0.000 1.238 83 G CA 2.298 47.368 45.100 -0.051 0.000 0.791 83 G HN 0.380 nan 8.290 nan 0.000 0.606 84 T N 1.191 115.602 114.554 -0.237 0.000 2.607 84 T HA -0.133 4.216 4.350 -0.000 0.000 0.267 84 T C 0.961 175.293 174.700 -0.613 0.000 1.049 84 T CA 1.384 63.095 62.100 -0.648 0.000 1.162 84 T CB -0.405 67.597 68.868 -1.444 0.000 0.863 84 T HN 0.214 nan 8.240 nan 0.000 0.424 85 F N 1.048 120.940 119.950 -0.097 0.000 2.387 85 F HA 0.817 5.344 4.527 -0.000 0.000 0.332 85 F C 0.838 176.601 175.800 -0.062 0.000 1.174 85 F CA -1.759 56.189 58.000 -0.087 0.000 1.257 85 F CB -0.274 38.660 39.000 -0.111 0.000 1.569 85 F HN 0.163 nan 8.300 nan 0.000 0.554 86 A N -0.058 122.839 122.820 0.128 0.000 2.066 86 A HA 0.163 4.483 4.320 -0.000 0.000 0.198 86 A C 1.766 179.369 177.584 0.031 0.000 1.405 86 A CA 0.527 52.617 52.037 0.089 0.000 0.973 86 A CB -0.106 18.949 19.000 0.091 0.000 1.026 86 A HN 0.423 nan 8.150 nan 0.000 0.474 87 T N 0.353 114.911 114.554 0.007 0.000 2.925 87 T HA 0.135 4.484 4.350 -0.000 0.000 0.232 87 T C 1.737 176.444 174.700 0.012 0.000 1.055 87 T CA 0.884 62.979 62.100 -0.009 0.000 1.419 87 T CB -0.559 68.299 68.868 -0.018 0.000 1.094 87 T HN 0.255 nan 8.240 nan 0.000 0.423 88 L N 0.890 122.131 121.223 0.029 0.000 2.192 88 L HA -0.338 4.002 4.340 -0.000 0.000 0.250 88 L C 2.607 179.500 176.870 0.038 0.000 1.103 88 L CA 1.858 56.733 54.840 0.059 0.000 0.840 88 L CB -1.320 40.786 42.059 0.078 0.000 0.951 88 L HN 0.381 nan 8.230 nan 0.000 0.437 89 S N -1.043 114.669 115.700 0.021 0.000 2.565 89 S HA -0.387 4.083 4.470 -0.000 0.000 0.310 89 S C 1.767 176.307 174.600 -0.100 0.000 1.244 89 S CA 2.411 60.600 58.200 -0.019 0.000 1.170 89 S CB -0.459 62.745 63.200 0.007 0.000 1.179 89 S HN 0.461 nan 8.310 nan 0.000 0.441 90 E N -0.391 119.764 120.200 -0.076 0.000 2.204 90 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 90 E C 1.986 178.514 176.600 -0.120 0.000 0.990 90 E CA 1.263 57.584 56.400 -0.130 0.000 0.821 90 E CB -0.149 29.488 29.700 -0.106 0.000 0.750 90 E HN 0.565 nan 8.360 nan 0.000 0.477 91 L N -0.803 120.374 121.223 -0.077 0.000 2.127 91 L HA -0.047 4.293 4.340 -0.000 0.000 0.203 91 L C 1.922 178.725 176.870 -0.112 0.000 1.080 91 L CA 1.795 56.595 54.840 -0.068 0.000 0.768 91 L CB -0.365 41.692 42.059 -0.003 0.000 0.924 91 L HN 0.015 nan 8.230 nan 0.000 0.444 92 H N -1.387 117.631 119.070 -0.086 0.000 2.353 92 H HA -0.185 4.371 4.556 -0.000 0.000 0.300 92 H C 2.325 177.671 175.328 0.030 0.000 1.090 92 H CA 2.369 58.454 56.048 0.062 0.000 1.327 92 H CB -0.203 29.795 29.762 0.393 0.000 1.383 92 H HN 0.632 nan 8.280 nan 0.000 0.508 93 C N -0.079 119.087 119.300 -0.223 0.000 3.529 93 C HA -0.046 4.414 4.460 -0.000 0.000 0.288 93 C C 2.418 177.401 174.990 -0.011 0.000 1.353 93 C CA 0.831 59.653 59.018 -0.327 0.000 1.705 93 C CB -0.532 26.089 27.740 -1.865 0.000 2.156 93 C HN 0.530 nan 8.230 nan 0.000 0.555 94 D N 0.709 121.059 120.400 -0.084 0.000 2.149 94 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 94 D C 2.140 178.416 176.300 -0.041 0.000 1.001 94 D CA 1.556 55.598 54.000 0.071 0.000 0.849 94 D CB -0.117 40.719 40.800 0.061 0.000 0.939 94 D HN 0.459 nan 8.370 nan 0.000 0.449 95 K N -0.778 119.462 120.400 -0.267 0.000 2.344 95 K HA 0.235 4.555 4.320 -0.000 0.000 0.200 95 K C 2.197 178.418 176.600 -0.632 0.000 1.132 95 K CA -0.076 56.002 56.287 -0.349 0.000 0.935 95 K CB -0.400 32.004 32.500 -0.159 0.000 1.089 95 K HN 0.130 nan 8.250 nan 0.000 0.496 96 L N 0.458 121.346 121.223 -0.557 0.000 1.948 96 L HA -0.132 4.207 4.340 -0.000 0.000 0.212 96 L C 0.054 176.760 176.870 -0.274 0.000 1.074 96 L CA 1.446 56.057 54.840 -0.383 0.000 0.753 96 L CB -0.556 41.178 42.059 -0.543 0.000 0.888 96 L HN 0.486 nan 8.230 nan 0.000 0.432 97 H N -2.076 117.080 119.070 0.144 0.000 3.031 97 H HA -0.070 4.485 4.556 -0.000 0.000 0.293 97 H C -0.466 175.024 175.328 0.271 0.000 1.305 97 H CA -0.073 56.103 56.048 0.212 0.000 1.162 97 H CB -2.172 27.672 29.762 0.137 0.000 1.341 97 H HN 0.026 nan 8.280 nan 0.000 0.413 98 V N 1.545 121.679 119.914 0.367 0.000 2.521 98 V HA -0.008 4.112 4.120 -0.000 0.000 0.286 98 V C 1.173 177.331 176.094 0.107 0.000 1.034 98 V CA -0.039 62.410 62.300 0.247 0.000 1.045 98 V CB 1.220 33.128 31.823 0.143 0.000 0.974 98 V HN 0.343 nan 8.190 nan 0.000 0.480 99 D N 8.688 129.171 120.400 0.139 0.000 2.434 99 D HA 0.046 4.686 4.640 -0.000 0.000 0.252 99 D C -0.866 175.177 176.300 -0.429 0.000 1.185 99 D CA -1.677 52.234 54.000 -0.148 0.000 0.886 99 D CB 1.278 42.032 40.800 -0.077 0.000 1.148 99 D HN 0.319 nan 8.370 nan 0.000 0.483 100 P HA -0.191 nan 4.420 nan 0.000 0.227 100 P C 0.815 177.906 177.300 -0.348 0.000 1.145 100 P CA 0.468 63.218 63.100 -0.585 0.000 0.769 100 P CB 0.509 32.025 31.700 -0.307 0.000 0.769 101 E N 1.179 121.218 120.200 -0.269 0.000 2.204 101 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 101 E C 1.618 178.129 176.600 -0.149 0.000 0.990 101 E CA 1.199 57.513 56.400 -0.144 0.000 0.821 101 E CB -0.956 28.697 29.700 -0.079 0.000 0.750 101 E HN 0.411 nan 8.360 nan 0.000 0.477 102 N N -0.961 117.604 118.700 -0.225 0.000 2.062 102 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 102 N C 1.533 176.980 175.510 -0.105 0.000 1.042 102 N CA 1.424 54.348 53.050 -0.210 0.000 0.845 102 N CB -0.340 37.943 38.487 -0.340 0.000 1.024 102 N HN 0.117 nan 8.380 nan 0.000 0.424 103 F N 1.427 121.343 119.950 -0.057 0.000 2.154 103 F HA -0.114 4.413 4.527 -0.000 0.000 0.301 103 F C 2.366 178.134 175.800 -0.053 0.000 1.087 103 F CA 0.814 58.772 58.000 -0.069 0.000 1.274 103 F CB -0.900 38.042 39.000 -0.096 0.000 1.009 103 F HN -0.080 nan 8.300 nan 0.000 0.485 104 R N 0.357 120.900 120.500 0.072 0.000 2.115 104 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 104 R C 1.922 178.211 176.300 -0.020 0.000 1.133 104 R CA 2.012 58.121 56.100 0.014 0.000 0.935 104 R CB -0.656 29.636 30.300 -0.014 0.000 0.853 104 R HN 0.290 nan 8.270 nan 0.000 0.433 105 L N 0.202 121.373 121.223 -0.086 0.000 2.477 105 L HA 0.019 4.359 4.340 -0.000 0.000 0.220 105 L C 1.773 178.604 176.870 -0.065 0.000 1.106 105 L CA 0.051 54.789 54.840 -0.169 0.000 0.851 105 L CB -0.224 41.548 42.059 -0.479 0.000 0.994 105 L HN 0.211 nan 8.230 nan 0.000 0.462 106 L N 0.126 121.348 121.223 -0.002 0.000 2.217 106 L HA 0.127 4.467 4.340 -0.000 0.000 0.211 106 L C 2.043 178.919 176.870 0.010 0.000 1.107 106 L CA 1.934 56.790 54.840 0.027 0.000 0.783 106 L CB -1.662 40.429 42.059 0.054 0.000 0.919 106 L HN 0.156 nan 8.230 nan 0.000 0.442 107 G N -0.028 108.783 108.800 0.020 0.000 2.471 107 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 107 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 107 G C 1.285 176.223 174.900 0.063 0.000 1.125 107 G CA 0.512 45.632 45.100 0.032 0.000 0.775 107 G HN 0.477 nan 8.290 nan 0.000 0.548 108 N N -0.185 118.547 118.700 0.053 0.000 2.422 108 N HA 0.028 4.768 4.740 -0.000 0.000 0.181 108 N C 1.842 177.418 175.510 0.110 0.000 1.080 108 N CA 0.107 53.209 53.050 0.087 0.000 0.893 108 N CB 0.560 39.093 38.487 0.077 0.000 0.973 108 N HN 0.139 nan 8.380 nan 0.000 0.456 109 V N 0.827 120.798 119.914 0.096 0.000 3.306 109 V HA 0.012 4.132 4.120 -0.000 0.000 0.264 109 V C 1.827 177.950 176.094 0.049 0.000 1.149 109 V CA 0.476 62.840 62.300 0.106 0.000 1.143 109 V CB -0.098 31.816 31.823 0.151 0.000 0.767 109 V HN 0.184 nan 8.190 nan 0.000 0.476 110 L N -0.089 121.151 121.223 0.028 0.000 2.156 110 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 110 L C 2.403 179.260 176.870 -0.022 0.000 1.095 110 L CA 1.795 56.629 54.840 -0.011 0.000 0.770 110 L CB -0.613 41.431 42.059 -0.025 0.000 0.914 110 L HN 0.215 nan 8.230 nan 0.000 0.439 111 V N -0.743 119.219 119.914 0.081 0.000 2.407 111 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 111 V C 2.510 178.705 176.094 0.168 0.000 1.055 111 V CA 1.851 64.281 62.300 0.217 0.000 1.049 111 V CB -0.943 31.053 31.823 0.288 0.000 0.662 111 V HN 0.603 nan 8.190 nan 0.000 0.455 112 C N -1.164 118.196 119.300 0.100 0.000 2.527 112 C HA 0.176 4.636 4.460 -0.000 0.000 0.280 112 C C 2.573 177.588 174.990 0.040 0.000 1.353 112 C CA -0.055 59.015 59.018 0.087 0.000 1.749 112 C CB -0.774 27.023 27.740 0.095 0.000 2.088 112 C HN 0.377 nan 8.230 nan 0.000 0.508 113 V N 1.659 121.578 119.914 0.009 0.000 2.407 113 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 113 V C 2.411 178.504 176.094 -0.002 0.000 1.055 113 V CA 1.720 64.037 62.300 0.029 0.000 1.049 113 V CB -0.775 31.037 31.823 -0.018 0.000 0.662 113 V HN 0.489 nan 8.190 nan 0.000 0.455 114 L N 0.096 121.230 121.223 -0.148 0.000 2.291 114 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 114 L C 2.585 179.254 176.870 -0.334 0.000 1.120 114 L CA 1.219 55.887 54.840 -0.287 0.000 0.799 114 L CB -0.712 40.884 42.059 -0.771 0.000 0.925 114 L HN 0.302 nan 8.230 nan 0.000 0.446 115 A N -0.438 122.280 122.820 -0.169 0.000 1.837 115 A HA -0.341 3.979 4.320 -0.000 0.000 0.216 115 A C 2.343 180.007 177.584 0.132 0.000 1.210 115 A CA 2.121 54.212 52.037 0.091 0.000 0.632 115 A CB -1.193 17.921 19.000 0.191 0.000 0.843 115 A HN 0.540 nan 8.150 nan 0.000 0.448 116 H N -1.546 117.538 119.070 0.022 0.000 2.422 116 H HA -0.220 4.336 4.556 -0.000 0.000 0.298 116 H C 2.034 177.350 175.328 -0.020 0.000 1.098 116 H CA 2.173 58.223 56.048 0.003 0.000 1.315 116 H CB -0.298 29.460 29.762 -0.006 0.000 1.382 116 H HN 0.723 nan 8.280 nan 0.000 0.523 117 H N 0.406 119.389 119.070 -0.145 0.000 2.497 117 H HA -0.240 4.315 4.556 -0.000 0.000 0.294 117 H C 1.773 176.834 175.328 -0.445 0.000 1.056 117 H CA 2.767 58.614 56.048 -0.336 0.000 1.124 117 H CB -1.077 28.368 29.762 -0.529 0.000 1.407 117 H HN 0.327 nan 8.280 nan 0.000 0.617 118 F N -0.132 119.474 119.950 -0.574 0.000 2.754 118 F HA 0.140 4.667 4.527 -0.000 0.000 0.297 118 F C 2.285 177.976 175.800 -0.183 0.000 1.122 118 F CA 0.225 57.974 58.000 -0.419 0.000 1.400 118 F CB -0.102 38.769 39.000 -0.214 0.000 1.117 118 F HN 0.585 nan 8.300 nan 0.000 0.587 119 G N 2.192 111.011 108.800 0.031 0.000 2.690 119 G HA2 -0.557 3.403 3.960 -0.000 0.000 0.362 119 G HA3 -0.557 3.403 3.960 -0.000 0.000 0.362 119 G C 1.265 176.236 174.900 0.119 0.000 1.132 119 G CA 1.512 46.644 45.100 0.054 0.000 0.922 119 G HN 0.465 nan 8.290 nan 0.000 0.595 120 K N 1.388 121.837 120.400 0.082 0.000 2.574 120 K HA 0.192 4.512 4.320 -0.000 0.000 0.193 120 K C 1.913 178.576 176.600 0.105 0.000 1.035 120 K CA 1.980 58.321 56.287 0.089 0.000 0.982 120 K CB 0.127 32.657 32.500 0.051 0.000 0.795 120 K HN 0.579 nan 8.250 nan 0.000 0.491 121 E N -0.477 119.806 120.200 0.138 0.000 2.385 121 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 121 E C -0.713 176.010 176.600 0.206 0.000 1.013 121 E CA -0.124 56.357 56.400 0.135 0.000 0.866 121 E CB 0.218 29.994 29.700 0.127 0.000 0.832 121 E HN 0.235 nan 8.360 nan 0.000 0.500 122 F N 2.267 122.238 119.950 0.035 0.000 2.368 122 F HA 0.134 4.661 4.527 -0.000 0.000 0.362 122 F C -0.106 175.709 175.800 0.025 0.000 1.137 122 F CA -0.631 57.382 58.000 0.020 0.000 1.161 122 F CB 0.316 39.353 39.000 0.062 0.000 1.265 122 F HN -0.285 nan 8.300 nan 0.000 0.530 123 T N 6.644 121.172 114.554 -0.044 0.000 2.882 123 T HA 0.209 4.559 4.350 -0.000 0.000 0.287 123 T C -1.548 173.011 174.700 -0.235 0.000 0.992 123 T CA -1.538 60.503 62.100 -0.097 0.000 1.076 123 T CB 1.364 70.201 68.868 -0.051 0.000 0.961 123 T HN 0.308 nan 8.240 nan 0.000 0.490 124 P HA -0.131 nan 4.420 nan 0.000 0.216 124 P C -1.077 176.145 177.300 -0.130 0.000 1.154 124 P CA 1.870 64.899 63.100 -0.118 0.000 0.865 124 P CB -1.126 30.540 31.700 -0.057 0.000 0.789 125 P HA 0.036 nan 4.420 nan 0.000 0.245 125 P C 1.693 178.931 177.300 -0.104 0.000 1.206 125 P CA 0.496 63.548 63.100 -0.081 0.000 0.781 125 P CB 0.189 31.860 31.700 -0.049 0.000 0.994 126 V N -0.257 119.541 119.914 -0.194 0.000 3.307 126 V HA -0.056 4.063 4.120 -0.000 0.000 0.253 126 V C 2.741 178.570 176.094 -0.442 0.000 1.149 126 V CA 0.945 63.111 62.300 -0.223 0.000 1.112 126 V CB -0.503 31.215 31.823 -0.174 0.000 0.777 126 V HN -0.001 nan 8.190 nan 0.000 0.464 127 Q N 0.364 119.848 119.800 -0.527 0.000 1.967 127 Q HA -0.294 4.046 4.340 -0.000 0.000 0.210 127 Q C 2.279 178.180 176.000 -0.165 0.000 1.005 127 Q CA 2.860 58.353 55.803 -0.516 0.000 0.862 127 Q CB -0.466 28.107 28.738 -0.276 0.000 0.939 127 Q HN 0.668 nan 8.270 nan 0.000 0.417 128 A N 0.633 123.413 122.820 -0.066 0.000 1.929 128 A HA -0.328 3.992 4.320 -0.000 0.000 0.221 128 A C 2.269 179.867 177.584 0.024 0.000 1.211 128 A CA 2.694 54.725 52.037 -0.009 0.000 0.657 128 A CB -1.372 17.611 19.000 -0.029 0.000 0.827 128 A HN 0.652 nan 8.150 nan 0.000 0.462 129 A N -2.645 120.186 122.820 0.018 0.000 1.930 129 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 129 A C 2.135 179.737 177.584 0.030 0.000 1.175 129 A CA 1.630 53.678 52.037 0.017 0.000 0.627 129 A CB -0.626 18.387 19.000 0.023 0.000 0.815 129 A HN 0.627 nan 8.150 nan 0.000 0.443 130 Y N -0.321 120.004 120.300 0.041 0.000 2.365 130 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 130 Y C 2.686 178.652 175.900 0.110 0.000 1.119 130 Y CA 1.617 59.788 58.100 0.118 0.000 1.203 130 Y CB 0.171 38.783 38.460 0.254 0.000 1.026 130 Y HN 0.317 nan 8.280 nan 0.000 0.549 131 Q N -0.316 119.604 119.800 0.199 0.000 2.331 131 Q HA -0.087 4.252 4.340 -0.000 0.000 0.203 131 Q C 1.747 177.793 176.000 0.078 0.000 0.944 131 Q CA 0.836 56.719 55.803 0.133 0.000 0.892 131 Q CB 0.177 28.970 28.738 0.091 0.000 0.983 131 Q HN 0.465 nan 8.270 nan 0.000 0.482 132 K N -0.245 120.179 120.400 0.041 0.000 2.166 132 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 132 K C 2.054 178.642 176.600 -0.020 0.000 1.052 132 K CA 0.245 56.538 56.287 0.011 0.000 0.969 132 K CB 0.336 32.838 32.500 0.003 0.000 0.761 132 K HN -0.064 nan 8.250 nan 0.000 0.459 133 V N 1.135 121.013 119.914 -0.060 0.000 2.283 133 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 133 V C 2.093 178.166 176.094 -0.035 0.000 1.039 133 V CA 1.494 63.709 62.300 -0.141 0.000 1.016 133 V CB 0.056 31.696 31.823 -0.304 0.000 0.650 133 V HN 0.042 nan 8.190 nan 0.000 0.449 134 V N 0.356 120.317 119.914 0.078 0.000 2.759 134 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 134 V C 2.569 178.711 176.094 0.080 0.000 1.080 134 V CA 1.552 63.950 62.300 0.164 0.000 1.101 134 V CB -1.291 30.678 31.823 0.243 0.000 0.698 134 V HN 0.537 nan 8.190 nan 0.000 0.477 135 A N 0.969 123.815 122.820 0.043 0.000 1.969 135 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 135 A C 2.365 179.937 177.584 -0.019 0.000 1.169 135 A CA 1.595 53.645 52.037 0.021 0.000 0.635 135 A CB -1.092 17.924 19.000 0.026 0.000 0.810 135 A HN 0.492 nan 8.150 nan 0.000 0.445 136 G N 0.028 108.801 108.800 -0.045 0.000 2.739 136 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.216 136 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.216 136 G C 1.508 176.304 174.900 -0.173 0.000 1.298 136 G CA 1.976 47.026 45.100 -0.082 0.000 0.804 136 G HN 0.387 nan 8.290 nan 0.000 0.623 137 V N 1.658 121.435 119.914 -0.228 0.000 2.307 137 V HA -0.047 4.072 4.120 -0.000 0.000 0.245 137 V C 3.357 179.210 176.094 -0.401 0.000 1.045 137 V CA 1.980 64.007 62.300 -0.455 0.000 1.024 137 V CB -1.263 30.367 31.823 -0.321 0.000 0.651 137 V HN 0.548 nan 8.190 nan 0.000 0.449 138 A N 0.605 123.334 122.820 -0.151 0.000 1.884 138 A HA -0.350 3.970 4.320 -0.000 0.000 0.219 138 A C 2.135 179.710 177.584 -0.015 0.000 1.197 138 A CA 2.710 54.728 52.037 -0.031 0.000 0.637 138 A CB -0.994 18.024 19.000 0.031 0.000 0.827 138 A HN 0.679 nan 8.150 nan 0.000 0.450 139 N N -0.519 118.157 118.700 -0.040 0.000 2.216 139 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 139 N C 2.047 177.540 175.510 -0.028 0.000 1.017 139 N CA 0.870 53.913 53.050 -0.013 0.000 0.861 139 N CB -0.199 38.274 38.487 -0.024 0.000 0.986 139 N HN 0.515 nan 8.380 nan 0.000 0.428 140 A N 1.898 124.604 122.820 -0.190 0.000 1.877 140 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 140 A C 2.115 179.641 177.584 -0.096 0.000 1.186 140 A CA 0.951 52.840 52.037 -0.248 0.000 0.620 140 A CB -0.613 17.996 19.000 -0.652 0.000 0.822 140 A HN 0.128 nan 8.150 nan 0.000 0.443 141 L N -0.893 120.237 121.223 -0.154 0.000 1.989 141 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 141 L C 2.783 179.764 176.870 0.184 0.000 1.071 141 L CA 2.447 57.183 54.840 -0.173 0.000 0.749 141 L CB -1.472 40.377 42.059 -0.349 0.000 0.890 141 L HN 0.477 nan 8.230 nan 0.000 0.431 142 A N -2.774 120.212 122.820 0.276 0.000 2.220 142 A HA -0.079 4.241 4.320 -0.000 0.000 0.211 142 A C 2.074 179.860 177.584 0.336 0.000 1.176 142 A CA 0.050 52.338 52.037 0.419 0.000 0.834 142 A CB -0.705 18.461 19.000 0.276 0.000 0.868 142 A HN 0.483 nan 8.150 nan 0.000 0.488 143 H N 1.083 120.239 119.070 0.143 0.000 2.325 143 H HA -0.144 4.412 4.556 -0.000 0.000 0.293 143 H C 0.875 176.245 175.328 0.071 0.000 1.106 143 H CA 1.984 58.080 56.048 0.079 0.000 1.247 143 H CB 0.151 29.937 29.762 0.040 0.000 1.359 143 H HN 0.379 nan 8.280 nan 0.000 0.488 144 K N 0.157 120.537 120.400 -0.032 0.000 2.417 144 K HA 0.013 4.333 4.320 -0.000 0.000 0.196 144 K C -0.435 176.084 176.600 -0.134 0.000 1.023 144 K CA -0.184 56.022 56.287 -0.135 0.000 1.122 144 K CB 0.183 32.614 32.500 -0.115 0.000 0.850 144 K HN 0.300 nan 8.250 nan 0.000 0.521 145 Y N 2.150 122.429 120.300 -0.035 0.000 2.402 145 Y HA -0.009 4.541 4.550 -0.000 0.000 0.333 145 Y C 1.131 177.097 175.900 0.110 0.000 1.076 145 Y CA -0.244 57.877 58.100 0.035 0.000 1.299 145 Y CB 0.315 38.852 38.460 0.128 0.000 1.197 145 Y HN 0.196 nan 8.280 nan 0.000 0.517 146 H N 0.000 119.171 119.070 0.169 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.110 56.048 0.104 0.000 1.023 146 H CB 0.000 29.791 29.762 0.048 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496