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 1uzx_1_A DATA FIRST_RESID 8 DATA SEQUENCE SVPEAVVNWL FKVIQPIYND GRTTFHDSLA LLDNFHSLRP RTRVFTHSDG DATA SEQUENCE TPQLLLSIYG TISTGXXXXX XXSIPVIXWV PSXYPVKPPF ISINLENFDX DATA SEQUENCE NTXXXXLPIQ EYIDSNGWIA LPILHCWDPA AXNLIXVVQE LXSLLHEPPQ DATA SEQUENCE DQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.518 174.600 -0.137 0.000 1.055 8 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 8 S CB 0.000 63.270 63.200 0.117 0.000 0.593 9 V N 4.045 123.919 119.914 -0.067 0.000 2.376 9 V HA 0.537 4.657 4.120 -0.001 0.000 0.287 9 V C -2.623 173.451 176.094 -0.033 0.000 1.015 9 V CA -1.648 60.611 62.300 -0.068 0.000 0.834 9 V CB 1.095 32.897 31.823 -0.034 0.000 1.001 9 V HN 0.321 nan 8.190 nan 0.000 0.428 10 P HA -0.001 nan 4.420 nan 0.000 0.261 10 P C 0.748 178.061 177.300 0.023 0.000 1.173 10 P CA 0.233 63.322 63.100 -0.017 0.000 0.760 10 P CB 0.740 32.420 31.700 -0.032 0.000 0.783 11 E N 3.069 123.287 120.200 0.031 0.000 2.209 11 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 11 E C 1.920 178.571 176.600 0.085 0.000 0.993 11 E CA 1.662 58.096 56.400 0.057 0.000 0.819 11 E CB -0.561 29.163 29.700 0.041 0.000 0.745 11 E HN 0.515 nan 8.360 nan 0.000 0.477 12 A N -0.395 122.466 122.820 0.068 0.000 1.969 12 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 12 A C 2.392 180.065 177.584 0.148 0.000 1.169 12 A CA 1.386 53.477 52.037 0.090 0.000 0.635 12 A CB -0.364 18.663 19.000 0.045 0.000 0.810 12 A HN 0.180 nan 8.150 nan 0.000 0.445 13 V N -0.530 119.454 119.914 0.117 0.000 2.407 13 V HA -0.170 3.949 4.120 -0.001 0.000 0.245 13 V C 2.561 178.836 176.094 0.302 0.000 1.041 13 V CA 1.693 64.097 62.300 0.174 0.000 1.040 13 V CB -0.577 31.284 31.823 0.063 0.000 0.671 13 V HN 0.360 nan 8.190 nan 0.000 0.455 14 V N 0.946 120.997 119.914 0.229 0.000 2.287 14 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 14 V C 2.349 178.666 176.094 0.371 0.000 1.053 14 V CA 2.288 64.768 62.300 0.300 0.000 1.027 14 V CB -0.908 31.051 31.823 0.227 0.000 0.646 14 V HN 0.563 nan 8.190 nan 0.000 0.447 15 N N -1.094 117.767 118.700 0.268 0.000 2.120 15 N HA -0.207 4.532 4.740 -0.001 0.000 0.188 15 N C 1.441 177.122 175.510 0.285 0.000 1.024 15 N CA 1.740 54.927 53.050 0.228 0.000 0.852 15 N CB -0.501 38.080 38.487 0.156 0.000 1.003 15 N HN 0.737 nan 8.380 nan 0.000 0.424 16 W N 2.047 123.431 121.300 0.139 0.000 2.355 16 W HA -0.011 4.648 4.660 -0.001 0.000 0.309 16 W C 2.064 178.676 176.519 0.155 0.000 1.206 16 W CA 0.881 58.300 57.345 0.123 0.000 1.284 16 W CB -0.551 28.963 29.460 0.091 0.000 1.145 16 W HN -0.021 nan 8.180 nan 0.000 0.502 17 L N 0.019 121.448 121.223 0.343 0.000 2.012 17 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 17 L C 2.564 179.506 176.870 0.120 0.000 1.073 17 L CA 2.219 57.166 54.840 0.177 0.000 0.748 17 L CB -1.132 41.186 42.059 0.431 0.000 0.891 17 L HN 0.135 nan 8.230 nan 0.000 0.431 18 F N 0.878 120.880 119.950 0.088 0.000 2.102 18 F HA -0.272 4.255 4.527 -0.001 0.000 0.298 18 F C 2.467 178.147 175.800 -0.199 0.000 1.105 18 F CA 1.780 59.634 58.000 -0.243 0.000 1.239 18 F CB -0.149 38.548 39.000 -0.505 0.000 0.991 18 F HN -0.063 nan 8.300 nan 0.000 0.474 19 K N 0.046 120.383 120.400 -0.105 0.000 2.009 19 K HA -0.189 4.130 4.320 -0.001 0.000 0.210 19 K C 2.056 178.462 176.600 -0.323 0.000 1.049 19 K CA 2.308 58.480 56.287 -0.192 0.000 0.929 19 K CB -0.792 31.642 32.500 -0.110 0.000 0.714 19 K HN 0.398 nan 8.250 nan 0.000 0.440 20 V N -0.961 118.664 119.914 -0.481 0.000 2.667 20 V HA -0.116 4.004 4.120 -0.001 0.000 0.252 20 V C 1.892 177.856 176.094 -0.216 0.000 1.065 20 V CA 1.284 63.334 62.300 -0.418 0.000 1.083 20 V CB -0.587 30.805 31.823 -0.719 0.000 0.692 20 V HN 0.220 nan 8.190 nan 0.000 0.468 21 I N 0.027 120.471 120.570 -0.209 0.000 2.315 21 I HA -0.145 4.024 4.170 -0.001 0.000 0.248 21 I C 2.924 179.034 176.117 -0.013 0.000 1.117 21 I CA 1.215 62.512 61.300 -0.004 0.000 1.404 21 I CB -0.370 37.574 38.000 -0.094 0.000 1.071 21 I HN 0.304 nan 8.210 nan 0.000 0.419 22 Q N 0.944 120.591 119.800 -0.255 0.000 2.062 22 Q HA -0.188 4.151 4.340 -0.001 0.000 0.209 22 Q C -0.234 175.702 176.000 -0.107 0.000 0.996 22 Q CA 1.808 57.470 55.803 -0.235 0.000 0.859 22 Q CB -2.125 26.407 28.738 -0.343 0.000 0.920 22 Q HN 0.478 nan 8.270 nan 0.000 0.415 23 P HA 0.047 nan 4.420 nan 0.000 0.241 23 P C 1.207 178.457 177.300 -0.083 0.000 1.191 23 P CA 0.824 63.880 63.100 -0.073 0.000 0.771 23 P CB 0.097 31.757 31.700 -0.066 0.000 0.929 24 I N -2.032 118.479 120.570 -0.098 0.000 2.729 24 I HA -0.003 4.166 4.170 -0.001 0.000 0.256 24 I C 0.668 176.530 176.117 -0.425 0.000 1.115 24 I CA 0.245 61.386 61.300 -0.266 0.000 1.446 24 I CB -0.216 37.560 38.000 -0.373 0.000 1.176 24 I HN -0.227 nan 8.210 nan 0.000 0.446 25 Y N 1.924 122.211 120.300 -0.021 0.000 2.316 25 Y HA 0.184 4.734 4.550 -0.001 0.000 0.331 25 Y C 1.400 177.308 175.900 0.013 0.000 1.083 25 Y CA -0.312 57.796 58.100 0.012 0.000 1.206 25 Y CB 0.156 38.637 38.460 0.034 0.000 1.195 25 Y HN 0.000 nan 8.280 nan 0.000 0.497 26 N N 1.106 119.876 118.700 0.117 0.000 2.166 26 N HA -0.181 4.559 4.740 -0.001 0.000 0.186 26 N C -0.122 175.453 175.510 0.109 0.000 1.019 26 N CA 1.373 54.472 53.050 0.081 0.000 0.856 26 N CB 0.159 38.682 38.487 0.060 0.000 0.993 26 N HN 0.619 nan 8.380 nan 0.000 0.426 27 D N -0.443 120.059 120.400 0.170 0.000 2.483 27 D HA 0.231 4.871 4.640 -0.001 0.000 0.281 27 D C 0.958 177.366 176.300 0.180 0.000 1.174 27 D CA -0.471 53.616 54.000 0.146 0.000 0.938 27 D CB 0.250 41.125 40.800 0.125 0.000 1.002 27 D HN 0.108 nan 8.370 nan 0.000 0.501 28 G N 1.902 110.787 108.800 0.143 0.000 2.443 28 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.219 28 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.219 28 G C 1.591 176.573 174.900 0.137 0.000 1.131 28 G CA 0.270 45.435 45.100 0.108 0.000 0.775 28 G HN 0.355 nan 8.290 nan 0.000 0.547 29 R N -0.328 120.262 120.500 0.150 0.000 2.073 29 R HA -0.011 4.329 4.340 -0.001 0.000 0.229 29 R C 2.772 179.224 176.300 0.253 0.000 1.120 29 R CA 1.625 57.853 56.100 0.212 0.000 0.967 29 R CB -0.503 29.886 30.300 0.148 0.000 0.862 29 R HN 0.256 nan 8.270 nan 0.000 0.436 30 T N 0.098 114.770 114.554 0.198 0.000 2.857 30 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 30 T C 1.810 176.687 174.700 0.294 0.000 1.048 30 T CA 1.563 63.798 62.100 0.225 0.000 1.139 30 T CB -0.171 68.788 68.868 0.150 0.000 0.874 30 T HN 0.271 nan 8.240 nan 0.000 0.455 31 T N 1.910 116.609 114.554 0.242 0.000 2.746 31 T HA -0.051 4.298 4.350 -0.001 0.000 0.267 31 T C 1.542 176.246 174.700 0.006 0.000 1.039 31 T CA 1.006 63.149 62.100 0.071 0.000 1.142 31 T CB -0.472 68.247 68.868 -0.248 0.000 0.866 31 T HN 0.360 nan 8.240 nan 0.000 0.444 32 F N 1.391 121.332 119.950 -0.014 0.000 2.113 32 F HA -0.081 4.446 4.527 -0.001 0.000 0.297 32 F C 2.371 178.225 175.800 0.089 0.000 1.103 32 F CA 1.672 59.689 58.000 0.027 0.000 1.248 32 F CB -0.596 38.468 39.000 0.107 0.000 0.999 32 F HN 0.253 nan 8.300 nan 0.000 0.475 33 H N -0.009 119.057 119.070 -0.007 0.000 2.290 33 H HA -0.152 4.403 4.556 -0.001 0.000 0.298 33 H C 1.869 177.130 175.328 -0.112 0.000 1.087 33 H CA 2.518 58.516 56.048 -0.083 0.000 1.291 33 H CB -0.563 29.240 29.762 0.068 0.000 1.369 33 H HN 0.210 nan 8.280 nan 0.000 0.492 34 D N -0.749 119.639 120.400 -0.020 0.000 2.144 34 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 34 D C 2.495 178.708 176.300 -0.146 0.000 0.978 34 D CA 1.569 55.546 54.000 -0.039 0.000 0.833 34 D CB -0.498 40.428 40.800 0.210 0.000 0.961 34 D HN 0.551 nan 8.370 nan 0.000 0.470 35 S N 0.188 115.768 115.700 -0.199 0.000 2.387 35 S HA -0.091 4.378 4.470 -0.001 0.000 0.226 35 S C 1.952 176.417 174.600 -0.225 0.000 1.026 35 S CA 0.354 58.427 58.200 -0.211 0.000 0.972 35 S CB -0.471 62.595 63.200 -0.223 0.000 0.814 35 S HN 0.173 nan 8.310 nan 0.000 0.477 36 L N 2.382 123.383 121.223 -0.369 0.000 2.056 36 L HA 0.248 4.588 4.340 -0.001 0.000 0.207 36 L C 2.695 179.411 176.870 -0.256 0.000 1.078 36 L CA 1.710 56.333 54.840 -0.363 0.000 0.749 36 L CB -1.441 40.239 42.059 -0.632 0.000 0.901 36 L HN 0.356 nan 8.230 nan 0.000 0.433 37 A N -0.514 122.119 122.820 -0.311 0.000 1.940 37 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 37 A C 2.270 179.782 177.584 -0.121 0.000 1.176 37 A CA 2.045 53.938 52.037 -0.240 0.000 0.631 37 A CB -1.054 17.758 19.000 -0.313 0.000 0.814 37 A HN 0.518 nan 8.150 nan 0.000 0.446 38 L N -0.263 120.917 121.223 -0.072 0.000 2.017 38 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 38 L C 2.287 179.211 176.870 0.090 0.000 1.073 38 L CA 1.766 56.645 54.840 0.064 0.000 0.745 38 L CB -0.458 41.626 42.059 0.042 0.000 0.894 38 L HN 0.402 nan 8.230 nan 0.000 0.432 39 L N -0.525 120.701 121.223 0.005 0.000 2.131 39 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 39 L C 2.224 179.125 176.870 0.052 0.000 1.092 39 L CA 1.600 56.452 54.840 0.019 0.000 0.759 39 L CB -0.725 41.315 42.059 -0.032 0.000 0.903 39 L HN 0.402 nan 8.230 nan 0.000 0.435 40 D N -0.129 120.269 120.400 -0.003 0.000 2.178 40 D HA -0.197 4.443 4.640 -0.001 0.000 0.202 40 D C 1.942 178.217 176.300 -0.041 0.000 0.974 40 D CA 1.055 55.065 54.000 0.016 0.000 0.841 40 D CB 0.131 40.903 40.800 -0.047 0.000 0.953 40 D HN 0.124 nan 8.370 nan 0.000 0.478 41 N N -1.498 117.103 118.700 -0.165 0.000 2.290 41 N HA 0.024 4.763 4.740 -0.001 0.000 0.179 41 N C -0.546 174.562 175.510 -0.670 0.000 1.016 41 N CA 0.569 53.337 53.050 -0.470 0.000 0.871 41 N CB 0.151 38.261 38.487 -0.627 0.000 0.987 41 N HN 0.044 nan 8.380 nan 0.000 0.431 42 F N -0.156 119.776 119.950 -0.030 0.000 2.359 42 F HA 0.315 4.842 4.527 -0.000 0.000 0.370 42 F C 0.782 176.618 175.800 0.060 0.000 1.077 42 F CA -0.664 57.321 58.000 -0.026 0.000 1.136 42 F CB 0.659 39.632 39.000 -0.044 0.000 1.387 42 F HN 0.138 nan 8.300 nan 0.000 0.468 43 H N -0.046 119.048 119.070 0.040 0.000 2.543 43 H HA -0.111 4.444 4.556 -0.001 0.000 0.286 43 H C 1.912 177.234 175.328 -0.010 0.000 1.037 43 H CA 0.985 57.031 56.048 -0.005 0.000 1.250 43 H CB 0.449 30.197 29.762 -0.023 0.000 1.373 43 H HN 0.550 nan 8.280 nan 0.000 0.580 44 S N 0.317 116.102 115.700 0.141 0.000 2.603 44 S HA 0.082 4.551 4.470 -0.001 0.000 0.220 44 S C 0.613 175.187 174.600 -0.043 0.000 0.967 44 S CA -0.128 58.099 58.200 0.045 0.000 0.920 44 S CB 0.018 63.249 63.200 0.052 0.000 0.773 44 S HN 0.144 nan 8.310 nan 0.000 0.529 45 L N 1.491 122.686 121.223 -0.046 0.000 2.334 45 L HA 0.635 4.975 4.340 -0.001 0.000 0.275 45 L C 0.314 177.019 176.870 -0.275 0.000 1.036 45 L CA -0.805 53.929 54.840 -0.177 0.000 0.807 45 L CB 1.509 43.507 42.059 -0.102 0.000 1.231 45 L HN 0.094 nan 8.230 nan 0.000 0.438 46 R N 2.377 122.545 120.500 -0.553 0.000 2.837 46 R HA 0.594 4.934 4.340 -0.001 0.000 0.271 46 R C -2.760 173.246 176.300 -0.489 0.000 0.993 46 R CA -1.551 54.212 56.100 -0.561 0.000 0.931 46 R CB 2.724 32.590 30.300 -0.723 0.000 1.206 46 R HN 0.349 nan 8.270 nan 0.000 0.474 47 P HA 0.470 nan 4.420 nan 0.000 0.292 47 P C -1.695 175.698 177.300 0.155 0.000 1.308 47 P CA -0.857 62.276 63.100 0.056 0.000 0.933 47 P CB 2.188 34.001 31.700 0.187 0.000 1.217 48 R N -0.943 119.741 120.500 0.307 0.000 2.690 48 R HA 0.647 4.987 4.340 -0.001 0.000 0.269 48 R C -1.178 175.354 176.300 0.387 0.000 1.037 48 R CA -0.780 55.501 56.100 0.301 0.000 0.877 48 R CB 0.519 30.908 30.300 0.148 0.000 1.255 48 R HN 0.451 nan 8.270 nan 0.000 0.467 49 T N -0.029 114.788 114.554 0.439 0.000 2.925 49 T HA 0.747 5.096 4.350 -0.001 0.000 0.285 49 T C -0.265 174.588 174.700 0.254 0.000 1.021 49 T CA -0.991 61.302 62.100 0.321 0.000 1.042 49 T CB 1.516 70.556 68.868 0.286 0.000 1.037 49 T HN 0.477 nan 8.240 nan 0.000 0.481 50 R N 1.013 121.695 120.500 0.304 0.000 2.680 50 R HA 0.463 4.802 4.340 -0.001 0.000 0.269 50 R C -1.386 175.155 176.300 0.401 0.000 1.026 50 R CA -0.870 55.424 56.100 0.324 0.000 0.889 50 R CB 2.020 32.529 30.300 0.349 0.000 1.241 50 R HN 0.611 nan 8.270 nan 0.000 0.463 51 V N 3.136 123.220 119.914 0.282 0.000 2.439 51 V HA 0.193 4.312 4.120 -0.001 0.000 0.271 51 V C 0.053 176.264 176.094 0.194 0.000 1.040 51 V CA -0.117 62.313 62.300 0.217 0.000 1.002 51 V CB 0.121 32.020 31.823 0.127 0.000 1.000 51 V HN 0.520 nan 8.190 nan 0.000 0.477 52 F N 4.493 124.405 119.950 -0.063 0.000 2.404 52 F HA 0.445 4.971 4.527 -0.001 0.000 0.345 52 F C 0.683 176.313 175.800 -0.284 0.000 1.110 52 F CA -0.032 57.734 58.000 -0.390 0.000 1.130 52 F CB 1.220 39.788 39.000 -0.720 0.000 1.129 52 F HN 0.431 nan 8.300 nan 0.000 0.500 53 T N 5.897 120.015 114.554 -0.726 0.000 2.753 53 T HA 0.231 4.580 4.350 -0.001 0.000 0.297 53 T C -0.186 174.191 174.700 -0.537 0.000 0.981 53 T CA -0.379 61.478 62.100 -0.406 0.000 0.956 53 T CB -0.046 68.662 68.868 -0.267 0.000 0.936 53 T HN 0.470 nan 8.240 nan 0.000 0.463 54 H N 1.558 120.595 119.070 -0.055 0.000 2.671 54 H HA 0.121 4.677 4.556 -0.001 0.000 0.372 54 H C 1.371 176.687 175.328 -0.020 0.000 1.227 54 H CA -0.124 55.966 56.048 0.070 0.000 1.426 54 H CB 0.891 30.723 29.762 0.117 0.000 1.480 54 H HN 0.530 nan 8.280 nan 0.000 0.611 55 S N 0.324 116.107 115.700 0.139 0.000 2.419 55 S HA -0.161 4.309 4.470 -0.001 0.000 0.235 55 S C 1.306 175.932 174.600 0.043 0.000 1.019 55 S CA 1.480 59.714 58.200 0.057 0.000 0.982 55 S CB -0.156 63.081 63.200 0.062 0.000 0.789 55 S HN 0.688 nan 8.310 nan 0.000 0.490 56 D N -0.053 120.388 120.400 0.067 0.000 2.328 56 D HA 0.192 4.832 4.640 -0.001 0.000 0.226 56 D C 1.217 177.535 176.300 0.030 0.000 1.066 56 D CA 0.724 54.744 54.000 0.033 0.000 0.861 56 D CB -0.437 40.372 40.800 0.016 0.000 0.912 56 D HN 0.376 nan 8.370 nan 0.000 0.521 57 G N -0.259 108.565 108.800 0.039 0.000 2.195 57 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.246 57 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.246 57 G C 0.388 175.313 174.900 0.043 0.000 0.984 57 G CA 0.305 45.418 45.100 0.022 0.000 0.633 57 G HN 0.446 nan 8.290 nan 0.000 0.525 58 T N 4.401 119.005 114.554 0.083 0.000 2.799 58 T HA 0.492 4.841 4.350 -0.001 0.000 0.296 58 T C -1.937 172.870 174.700 0.177 0.000 0.947 58 T CA -0.190 61.968 62.100 0.096 0.000 1.141 58 T CB 1.979 70.878 68.868 0.052 0.000 0.891 58 T HN 0.308 nan 8.240 nan 0.000 0.533 59 P HA 0.282 nan 4.420 nan 0.000 0.288 59 P C -1.026 176.374 177.300 0.166 0.000 1.267 59 P CA -0.666 62.505 63.100 0.119 0.000 0.815 59 P CB 1.052 32.791 31.700 0.063 0.000 0.989 60 Q N 2.247 122.167 119.800 0.201 0.000 2.263 60 Q HA 0.362 4.701 4.340 -0.001 0.000 0.262 60 Q C -1.668 174.433 176.000 0.168 0.000 0.984 60 Q CA -0.917 54.995 55.803 0.183 0.000 0.813 60 Q CB 1.815 30.718 28.738 0.275 0.000 1.299 60 Q HN 0.297 nan 8.270 nan 0.000 0.428 61 L N 5.181 126.477 121.223 0.122 0.000 2.418 61 L HA 0.424 4.763 4.340 -0.001 0.000 0.274 61 L C -1.640 175.311 176.870 0.135 0.000 1.135 61 L CA 0.687 55.614 54.840 0.145 0.000 0.870 61 L CB 0.303 42.421 42.059 0.099 0.000 1.154 61 L HN 0.668 nan 8.230 nan 0.000 0.462 62 L N 4.802 126.179 121.223 0.256 0.000 2.376 62 L HA 0.460 4.799 4.340 -0.001 0.000 0.258 62 L C -0.918 176.163 176.870 0.352 0.000 1.013 62 L CA -1.199 53.804 54.840 0.271 0.000 0.822 62 L CB 1.988 44.234 42.059 0.310 0.000 1.388 62 L HN 0.469 nan 8.230 nan 0.000 0.413 63 L N 1.795 123.239 121.223 0.368 0.000 2.380 63 L HA 0.502 4.842 4.340 -0.001 0.000 0.273 63 L C 0.067 177.007 176.870 0.117 0.000 1.138 63 L CA 0.617 55.600 54.840 0.240 0.000 0.832 63 L CB 1.223 43.371 42.059 0.149 0.000 1.124 63 L HN 0.720 nan 8.230 nan 0.000 0.454 64 S N 5.690 121.386 115.700 -0.006 0.000 2.570 64 S HA 0.774 5.243 4.470 -0.001 0.000 0.286 64 S C -0.897 173.635 174.600 -0.114 0.000 1.099 64 S CA -0.945 57.095 58.200 -0.265 0.000 0.913 64 S CB 1.578 64.297 63.200 -0.803 0.000 1.085 64 S HN 0.494 nan 8.310 nan 0.000 0.480 65 I N 3.096 123.567 120.570 -0.165 0.000 2.465 65 I HA 0.514 4.683 4.170 -0.001 0.000 0.291 65 I C -0.897 175.175 176.117 -0.075 0.000 1.014 65 I CA -0.694 60.540 61.300 -0.110 0.000 1.093 65 I CB 1.235 39.143 38.000 -0.153 0.000 1.267 65 I HN 1.004 nan 8.210 nan 0.000 0.431 66 Y N 3.019 123.229 120.300 -0.150 0.000 2.581 66 Y HA 0.945 5.495 4.550 -0.001 0.000 0.345 66 Y C -0.085 175.767 175.900 -0.081 0.000 1.036 66 Y CA -0.903 57.119 58.100 -0.130 0.000 1.042 66 Y CB 2.028 40.407 38.460 -0.134 0.000 1.289 66 Y HN 0.867 nan 8.280 nan 0.000 0.471 67 G N 0.196 109.016 108.800 0.032 0.000 2.362 67 G HA2 0.346 4.306 3.960 -0.001 0.000 0.288 67 G HA3 0.346 4.306 3.960 -0.001 0.000 0.288 67 G C -1.676 173.226 174.900 0.004 0.000 1.305 67 G CA -0.703 44.385 45.100 -0.019 0.000 0.910 67 G HN 0.723 nan 8.290 nan 0.000 0.518 68 T N 0.561 115.118 114.554 0.004 0.000 2.829 68 T HA 0.675 5.025 4.350 -0.001 0.000 0.282 68 T C 0.159 174.840 174.700 -0.032 0.000 0.990 68 T CA -0.022 62.083 62.100 0.008 0.000 1.028 68 T CB 1.020 69.916 68.868 0.047 0.000 0.951 68 T HN 0.499 nan 8.240 nan 0.000 0.460 69 I N 1.783 122.319 120.570 -0.056 0.000 2.474 69 I HA 0.364 4.533 4.170 -0.001 0.000 0.294 69 I C 0.417 176.501 176.117 -0.055 0.000 1.005 69 I CA -0.760 60.483 61.300 -0.095 0.000 1.113 69 I CB 2.047 39.946 38.000 -0.169 0.000 1.289 69 I HN 0.504 nan 8.210 nan 0.000 0.436 70 S N 2.809 118.490 115.700 -0.033 0.000 2.565 70 S HA 0.207 4.676 4.470 -0.001 0.000 0.274 70 S C 0.585 175.163 174.600 -0.036 0.000 1.309 70 S CA -0.069 58.123 58.200 -0.013 0.000 1.043 70 S CB 0.972 64.182 63.200 0.017 0.000 0.939 70 S HN 0.784 nan 8.310 nan 0.000 0.504 71 T N 2.820 117.353 114.554 -0.034 0.000 2.958 71 T HA 0.356 4.705 4.350 -0.001 0.000 0.256 71 T C 0.792 175.480 174.700 -0.019 0.000 0.983 71 T CA 0.527 62.591 62.100 -0.061 0.000 0.924 71 T CB -0.529 68.290 68.868 -0.080 0.000 1.136 71 T HN 0.709 nan 8.240 nan 0.000 0.506 81 I N -1.033 119.526 120.570 -0.017 0.000 2.619 81 I HA 0.773 4.943 4.170 -0.001 0.000 0.292 81 I C -3.082 173.021 176.117 -0.023 0.000 1.100 81 I CA -2.691 58.587 61.300 -0.037 0.000 1.043 81 I CB 2.881 40.840 38.000 -0.069 0.000 1.239 81 I HN 0.409 nan 8.210 nan 0.000 0.420 82 P HA 0.268 nan 4.420 nan 0.000 0.287 82 P C -0.639 176.662 177.300 0.002 0.000 1.281 82 P CA -0.120 63.001 63.100 0.035 0.000 0.781 82 P CB 1.659 33.437 31.700 0.130 0.000 0.903 83 V N 2.050 121.974 119.914 0.017 0.000 3.102 83 V HA 0.670 4.790 4.120 -0.001 0.000 0.312 83 V C -0.225 175.887 176.094 0.029 0.000 1.135 83 V CA -1.065 61.245 62.300 0.017 0.000 1.022 83 V CB 2.093 33.909 31.823 -0.012 0.000 1.056 83 V HN 0.337 nan 8.190 nan 0.000 0.436 87 V N 4.357 124.122 119.914 -0.248 0.000 2.334 87 V HA 0.425 4.544 4.120 -0.001 0.000 0.281 87 V C -1.750 174.370 176.094 0.044 0.000 1.016 87 V CA -1.969 60.193 62.300 -0.230 0.000 0.832 87 V CB 1.087 32.722 31.823 -0.314 0.000 0.999 87 V HN 0.163 nan 8.190 nan 0.000 0.439 88 P HA 0.137 nan 4.420 nan 0.000 0.271 88 P C 0.276 177.725 177.300 0.249 0.000 1.218 88 P CA 0.078 63.270 63.100 0.155 0.000 0.780 88 P CB 0.908 32.737 31.700 0.214 0.000 0.901 92 P HA 0.067 nan 4.420 nan 0.000 0.255 92 P C 0.868 178.202 177.300 0.057 0.000 1.248 92 P CA 0.523 63.288 63.100 -0.559 0.000 0.807 92 P CB 0.668 32.005 31.700 -0.605 0.000 1.150 93 V N 0.222 120.166 119.914 0.051 0.000 2.392 93 V HA -0.171 3.948 4.120 -0.001 0.000 0.249 93 V C 1.261 177.442 176.094 0.145 0.000 1.059 93 V CA 1.724 64.086 62.300 0.104 0.000 1.051 93 V CB -0.866 30.993 31.823 0.060 0.000 0.658 93 V HN 0.230 nan 8.190 nan 0.000 0.455 94 K N 0.734 121.188 120.400 0.089 0.000 2.270 94 K HA 0.399 4.719 4.320 -0.001 0.000 0.255 94 K C -2.624 173.879 176.600 -0.161 0.000 0.936 94 K CA -2.052 54.227 56.287 -0.014 0.000 0.809 94 K CB 2.187 34.692 32.500 0.008 0.000 1.131 94 K HN 0.066 nan 8.250 nan 0.000 0.427 95 P HA 0.174 nan 4.420 nan 0.000 0.276 95 P C -2.634 174.428 177.300 -0.397 0.000 1.244 95 P CA -1.362 61.094 63.100 -1.073 0.000 0.801 95 P CB 0.343 31.205 31.700 -1.397 0.000 1.006 96 P HA 0.273 nan 4.420 nan 0.000 0.275 96 P C -0.885 176.310 177.300 -0.176 0.000 1.266 96 P CA 0.032 62.947 63.100 -0.308 0.000 0.793 96 P CB 0.326 31.836 31.700 -0.317 0.000 1.074 97 F N -1.963 117.836 119.950 -0.251 0.000 2.601 97 F HA 0.724 5.251 4.527 -0.001 0.000 0.309 97 F C -0.639 175.125 175.800 -0.060 0.000 1.089 97 F CA -1.275 56.539 58.000 -0.310 0.000 0.940 97 F CB 1.247 39.767 39.000 -0.799 0.000 1.273 97 F HN 0.003 nan 8.300 nan 0.000 0.450 98 I N 2.044 122.779 120.570 0.274 0.000 2.582 98 I HA 0.619 4.788 4.170 -0.001 0.000 0.292 98 I C -0.741 175.739 176.117 0.605 0.000 1.066 98 I CA -0.822 60.683 61.300 0.341 0.000 1.053 98 I CB 2.587 40.678 38.000 0.151 0.000 1.241 98 I HN 0.823 nan 8.210 nan 0.000 0.421 99 S N 5.119 121.146 115.700 0.545 0.000 2.599 99 S HA 0.699 5.168 4.470 -0.001 0.000 0.294 99 S C -0.528 174.178 174.600 0.177 0.000 1.094 99 S CA -0.914 57.517 58.200 0.384 0.000 0.931 99 S CB 1.822 65.230 63.200 0.348 0.000 1.093 99 S HN 0.459 nan 8.310 nan 0.000 0.488 100 I N 2.308 122.925 120.570 0.079 0.000 2.634 100 I HA 0.131 4.301 4.170 -0.001 0.000 0.284 100 I C 0.364 176.481 176.117 -0.001 0.000 1.124 100 I CA -0.295 61.005 61.300 0.001 0.000 1.417 100 I CB 0.312 38.276 38.000 -0.060 0.000 1.396 100 I HN 0.645 nan 8.210 nan 0.000 0.571 101 N N 6.636 125.326 118.700 -0.016 0.000 2.521 101 N HA 0.203 4.943 4.740 -0.001 0.000 0.236 101 N C 0.539 176.047 175.510 -0.004 0.000 1.067 101 N CA -0.182 52.880 53.050 0.020 0.000 0.939 101 N CB 0.590 39.114 38.487 0.063 0.000 1.201 101 N HN 0.513 nan 8.380 nan 0.000 0.511 102 L N 1.036 122.258 121.223 -0.001 0.000 2.465 102 L HA 0.069 4.409 4.340 -0.001 0.000 0.224 102 L C 0.536 177.510 176.870 0.173 0.000 1.145 102 L CA 0.415 55.268 54.840 0.022 0.000 0.834 102 L CB -0.386 41.677 42.059 0.006 0.000 0.944 102 L HN 0.388 nan 8.230 nan 0.000 0.451 103 E N 1.883 122.173 120.200 0.149 0.000 2.729 103 E HA -0.151 4.198 4.350 -0.001 0.000 0.246 103 E C 0.145 176.852 176.600 0.179 0.000 0.984 103 E CA 0.403 56.881 56.400 0.130 0.000 0.951 103 E CB -0.203 29.537 29.700 0.067 0.000 0.914 103 E HN 0.354 nan 8.360 nan 0.000 0.509 104 N N 0.706 119.466 118.700 0.100 0.000 2.909 104 N HA -0.222 4.518 4.740 -0.001 0.000 0.242 104 N C -0.652 174.837 175.510 -0.035 0.000 0.975 104 N CA 0.121 53.182 53.050 0.018 0.000 0.921 104 N CB -0.862 37.598 38.487 -0.046 0.000 1.112 104 N HN 0.278 nan 8.380 nan 0.000 0.581 105 F N 1.433 121.383 119.950 -0.001 0.000 2.375 105 F HA 0.257 4.783 4.527 -0.001 0.000 0.333 105 F C 1.186 176.985 175.800 -0.001 0.000 1.104 105 F CA -0.317 57.684 58.000 0.001 0.000 1.149 105 F CB 0.676 39.678 39.000 0.003 0.000 1.190 105 F HN -0.053 nan 8.300 nan 0.000 0.533 115 P HA -0.115 nan 4.420 nan 0.000 0.219 115 P C 1.510 178.956 177.300 0.243 0.000 1.146 115 P CA 0.792 63.971 63.100 0.132 0.000 0.808 115 P CB 0.399 32.176 31.700 0.129 0.000 0.779 116 I N -0.491 120.177 120.570 0.164 0.000 2.493 116 I HA -0.223 3.947 4.170 -0.001 0.000 0.254 116 I C 2.088 178.344 176.117 0.233 0.000 1.160 116 I CA 1.631 63.043 61.300 0.188 0.000 1.445 116 I CB -0.568 37.449 38.000 0.029 0.000 1.086 116 I HN -0.182 nan 8.210 nan 0.000 0.433 117 Q N 0.928 120.802 119.800 0.122 0.000 2.181 117 Q HA -0.211 4.129 4.340 -0.001 0.000 0.205 117 Q C 1.854 177.884 176.000 0.050 0.000 0.980 117 Q CA 1.722 57.565 55.803 0.066 0.000 0.862 117 Q CB -0.272 28.480 28.738 0.024 0.000 0.905 117 Q HN 0.557 nan 8.270 nan 0.000 0.429 118 E N -1.074 119.140 120.200 0.024 0.000 2.409 118 E HA -0.151 4.198 4.350 -0.001 0.000 0.198 118 E C 0.804 177.253 176.600 -0.252 0.000 1.024 118 E CA 0.712 57.028 56.400 -0.139 0.000 0.861 118 E CB -0.166 29.389 29.700 -0.241 0.000 0.788 118 E HN 0.571 nan 8.360 nan 0.000 0.521 119 Y N -0.125 120.178 120.300 0.004 0.000 2.458 119 Y HA 0.282 4.831 4.550 -0.001 0.000 0.256 119 Y C 1.013 176.929 175.900 0.026 0.000 1.159 119 Y CA -0.301 57.806 58.100 0.010 0.000 1.261 119 Y CB 0.491 38.957 38.460 0.011 0.000 1.119 119 Y HN -0.131 nan 8.280 nan 0.000 0.524 120 I N 2.386 123.041 120.570 0.141 0.000 2.325 120 I HA 0.086 4.255 4.170 -0.001 0.000 0.291 120 I C -0.117 176.039 176.117 0.065 0.000 1.019 120 I CA -0.824 60.539 61.300 0.105 0.000 1.302 120 I CB 0.441 38.476 38.000 0.060 0.000 1.401 120 I HN 0.154 nan 8.210 nan 0.000 0.485 121 D N 3.950 124.408 120.400 0.098 0.000 2.384 121 D HA -0.014 4.625 4.640 -0.001 0.000 0.244 121 D C 1.247 177.565 176.300 0.029 0.000 1.251 121 D CA -0.427 53.621 54.000 0.081 0.000 0.961 121 D CB 0.615 41.506 40.800 0.152 0.000 1.116 121 D HN 0.527 nan 8.370 nan 0.000 0.484 122 S N -0.116 115.599 115.700 0.025 0.000 2.440 122 S HA -0.251 4.218 4.470 -0.001 0.000 0.238 122 S C 1.130 175.704 174.600 -0.042 0.000 1.010 122 S CA 1.146 59.341 58.200 -0.008 0.000 0.972 122 S CB -0.888 62.315 63.200 0.004 0.000 0.774 122 S HN 0.615 nan 8.310 nan 0.000 0.501 123 N N 0.848 119.531 118.700 -0.029 0.000 2.398 123 N HA 0.311 5.050 4.740 -0.001 0.000 0.188 123 N C 0.976 176.215 175.510 -0.451 0.000 1.122 123 N CA 0.277 53.258 53.050 -0.115 0.000 0.866 123 N CB 0.142 38.686 38.487 0.095 0.000 0.970 123 N HN 0.628 nan 8.380 nan 0.000 0.462 124 G N 0.050 108.639 108.800 -0.351 0.000 2.141 124 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.242 124 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.242 124 G C -0.473 174.127 174.900 -0.499 0.000 0.982 124 G CA -0.392 44.434 45.100 -0.456 0.000 0.662 124 G HN 0.278 nan 8.290 nan 0.000 0.527 125 W N -0.203 121.163 121.300 0.109 0.000 2.512 125 W HA 0.730 5.389 4.660 -0.001 0.000 0.335 125 W C 0.867 177.465 176.519 0.132 0.000 1.088 125 W CA -1.468 55.968 57.345 0.151 0.000 1.236 125 W CB 0.846 30.407 29.460 0.168 0.000 1.307 125 W HN 0.005 nan 8.180 nan 0.000 0.567 126 I N 3.308 124.126 120.570 0.414 0.000 2.517 126 I HA 0.084 4.253 4.170 -0.001 0.000 0.285 126 I C 0.814 177.086 176.117 0.258 0.000 1.106 126 I CA -0.160 61.296 61.300 0.259 0.000 1.402 126 I CB 0.587 38.695 38.000 0.180 0.000 1.399 126 I HN 0.557 nan 8.210 nan 0.000 0.535 127 A N 8.453 131.403 122.820 0.217 0.000 3.048 127 A HA 0.204 4.523 4.320 -0.001 0.000 0.264 127 A C 0.130 177.773 177.584 0.099 0.000 1.796 127 A CA -0.275 51.847 52.037 0.141 0.000 1.445 127 A CB -0.503 18.536 19.000 0.066 0.000 1.074 127 A HN 0.549 nan 8.150 nan 0.000 0.621 128 L N 2.316 123.614 121.223 0.125 0.000 2.361 128 L HA 0.171 4.511 4.340 -0.001 0.000 0.278 128 L C -1.374 175.559 176.870 0.105 0.000 1.113 128 L CA -1.339 53.560 54.840 0.098 0.000 0.849 128 L CB 1.082 43.201 42.059 0.100 0.000 1.155 128 L HN 0.300 nan 8.230 nan 0.000 0.452 129 P HA -0.239 nan 4.420 nan 0.000 0.215 129 P C 1.841 179.243 177.300 0.168 0.000 1.163 129 P CA 1.402 64.551 63.100 0.081 0.000 0.894 129 P CB 0.282 32.029 31.700 0.078 0.000 0.791 130 I N -1.109 119.568 120.570 0.178 0.000 2.315 130 I HA -0.250 3.920 4.170 -0.001 0.000 0.251 130 I C 1.672 178.013 176.117 0.373 0.000 1.125 130 I CA 1.506 62.954 61.300 0.246 0.000 1.392 130 I CB -0.231 37.912 38.000 0.237 0.000 1.065 130 I HN -0.106 nan 8.210 nan 0.000 0.424 131 L N -0.452 120.967 121.223 0.327 0.000 2.291 131 L HA -0.173 4.166 4.340 -0.001 0.000 0.214 131 L C 2.062 179.107 176.870 0.291 0.000 1.120 131 L CA 0.767 55.773 54.840 0.277 0.000 0.799 131 L CB -0.796 41.372 42.059 0.181 0.000 0.925 131 L HN 0.312 nan 8.230 nan 0.000 0.446 132 H N -1.908 117.252 119.070 0.149 0.000 2.562 132 H HA 0.088 4.643 4.556 -0.001 0.000 0.267 132 H C 0.854 176.272 175.328 0.150 0.000 0.959 132 H CA -0.113 56.010 56.048 0.125 0.000 1.204 132 H CB 0.279 30.099 29.762 0.097 0.000 1.430 132 H HN 0.208 nan 8.280 nan 0.000 0.545 133 C N 2.243 121.720 119.300 0.295 0.000 2.878 133 C HA 0.217 4.676 4.460 -0.001 0.000 0.313 133 C C -0.339 174.799 174.990 0.247 0.000 1.397 133 C CA -0.730 58.414 59.018 0.212 0.000 1.636 133 C CB -2.099 25.735 27.740 0.156 0.000 2.075 133 C HN 0.567 nan 8.230 nan 0.000 0.518 134 W N 3.610 124.942 121.300 0.052 0.000 2.335 134 W HA 0.404 5.063 4.660 -0.001 0.000 0.307 134 W C -0.930 175.599 176.519 0.016 0.000 1.117 134 W CA 0.066 57.433 57.345 0.037 0.000 1.228 134 W CB 1.040 30.521 29.460 0.035 0.000 1.240 134 W HN 0.533 nan 8.180 nan 0.000 0.468 135 D N 8.569 128.629 120.400 -0.567 0.000 2.461 135 D HA 0.217 4.856 4.640 -0.001 0.000 0.240 135 D C -1.265 174.589 176.300 -0.744 0.000 1.094 135 D CA -2.345 51.376 54.000 -0.464 0.000 0.868 135 D CB 1.643 42.276 40.800 -0.278 0.000 1.062 135 D HN 0.149 nan 8.370 nan 0.000 0.530 136 P HA -0.039 nan 4.420 nan 0.000 0.234 136 P C 0.502 177.652 177.300 -0.251 0.000 1.162 136 P CA 0.397 63.294 63.100 -0.338 0.000 0.759 136 P CB 0.318 32.004 31.700 -0.024 0.000 0.813 137 A N -1.580 121.092 122.820 -0.247 0.000 2.419 137 A HA 0.631 4.951 4.320 -0.001 0.000 0.233 137 A C 1.097 178.585 177.584 -0.160 0.000 1.217 137 A CA 0.463 52.404 52.037 -0.161 0.000 0.944 137 A CB 0.305 19.238 19.000 -0.112 0.000 1.025 137 A HN 0.315 nan 8.150 nan 0.000 0.524 141 L N -0.097 121.304 121.223 0.297 0.000 2.093 141 L HA 0.216 4.556 4.340 -0.001 0.000 0.208 141 L C 1.117 178.069 176.870 0.137 0.000 1.085 141 L CA 0.734 55.672 54.840 0.163 0.000 0.755 141 L CB -0.445 41.618 42.059 0.006 0.000 0.904 141 L HN 0.473 nan 8.230 nan 0.000 0.435 145 V N 0.697 120.581 119.914 -0.050 0.000 2.407 145 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 145 V C 2.383 178.391 176.094 -0.144 0.000 1.055 145 V CA 2.783 64.949 62.300 -0.223 0.000 1.049 145 V CB -0.641 30.825 31.823 -0.595 0.000 0.662 145 V HN 0.603 nan 8.190 nan 0.000 0.455 146 Q N -0.333 119.473 119.800 0.010 0.000 2.096 146 Q HA -0.234 4.106 4.340 -0.001 0.000 0.204 146 Q C 2.343 178.343 176.000 0.001 0.000 0.982 146 Q CA 1.677 57.515 55.803 0.058 0.000 0.850 146 Q CB -0.228 28.577 28.738 0.112 0.000 0.901 146 Q HN 0.634 nan 8.270 nan 0.000 0.422 147 E N 0.588 120.794 120.200 0.010 0.000 2.110 147 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 147 E C 1.121 177.685 176.600 -0.061 0.000 0.988 147 E CA 0.288 56.685 56.400 -0.004 0.000 0.804 147 E CB -0.472 29.253 29.700 0.042 0.000 0.745 147 E HN 0.171 nan 8.360 nan 0.000 0.458 151 L N 1.819 122.853 121.223 -0.314 0.000 2.043 151 L HA -0.016 4.323 4.340 -0.001 0.000 0.212 151 L C 1.515 178.159 176.870 -0.377 0.000 1.075 151 L CA 2.009 56.649 54.840 -0.334 0.000 0.752 151 L CB -0.375 41.418 42.059 -0.443 0.000 0.891 151 L HN 0.391 nan 8.230 nan 0.000 0.432 152 L N -1.016 120.004 121.223 -0.339 0.000 2.551 152 L HA -0.110 4.229 4.340 -0.001 0.000 0.228 152 L C 2.141 179.094 176.870 0.139 0.000 1.153 152 L CA 1.232 56.004 54.840 -0.113 0.000 0.851 152 L CB -1.156 40.873 42.059 -0.051 0.000 0.959 152 L HN 0.434 nan 8.230 nan 0.000 0.451 153 H N -1.632 117.441 119.070 0.005 0.000 2.546 153 H HA 0.063 4.618 4.556 -0.001 0.000 0.277 153 H C 0.481 175.845 175.328 0.060 0.000 1.004 153 H CA 0.015 56.081 56.048 0.032 0.000 1.231 153 H CB 0.607 30.379 29.762 0.017 0.000 1.382 153 H HN 0.281 nan 8.280 nan 0.000 0.580 154 E N 0.698 121.025 120.200 0.211 0.000 2.317 154 E HA 0.246 4.596 4.350 -0.001 0.000 0.270 154 E C -2.489 174.251 176.600 0.233 0.000 0.885 154 E CA -2.534 53.973 56.400 0.178 0.000 0.760 154 E CB 2.056 31.845 29.700 0.148 0.000 1.227 154 E HN -0.084 nan 8.360 nan 0.000 0.434 155 P HA 0.210 nan 4.420 nan 0.000 0.272 155 P C -2.553 174.763 177.300 0.026 0.000 1.223 155 P CA -1.364 61.782 63.100 0.077 0.000 0.784 155 P CB -0.168 31.546 31.700 0.024 0.000 0.923 156 P HA 0.074 nan 4.420 nan 0.000 0.263 156 P C 0.881 178.108 177.300 -0.123 0.000 1.195 156 P CA 0.274 63.171 63.100 -0.338 0.000 0.762 156 P CB 0.360 31.707 31.700 -0.588 0.000 0.799 157 Q N 2.392 122.161 119.800 -0.052 0.000 1.822 157 Q HA -0.145 4.194 4.340 -0.001 0.000 0.251 157 Q C 0.853 176.826 176.000 -0.045 0.000 0.969 157 Q CA 2.013 57.797 55.803 -0.032 0.000 0.875 157 Q CB -0.173 28.553 28.738 -0.021 0.000 0.917 157 Q HN 0.601 nan 8.270 nan 0.000 0.428 158 D N -1.826 118.547 120.400 -0.044 0.000 3.161 158 D HA 0.237 4.876 4.640 -0.001 0.000 0.287 158 D C 0.611 176.892 176.300 -0.032 0.000 1.343 158 D CA 0.803 54.785 54.000 -0.029 0.000 1.070 158 D CB 0.006 40.803 40.800 -0.004 0.000 1.188 158 D HN 0.293 nan 8.370 nan 0.000 0.409 159 Q N 0.000 119.787 119.800 -0.022 0.000 2.315 159 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 159 Q CA 0.000 nan 55.803 nan 0.000 1.022 159 Q CB 0.000 nan 28.738 nan 0.000 1.108 159 Q HN 0.000 nan 8.270 nan 0.000 0.481