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 1sxr_1_B DATA FIRST_RESID 11 DATA SEQUENCE cPTIKLKRQW GGKPSLGLHY QVRPIRYVVI HHTVTGEcSG LLKcAEILQN DATA SEQUENCE MQAYHQNELD FNDISYNFLI GNDGIVYEGT GWGLRGAHTY GYNAIGTGIA DATA SEQUENCE FIGNFVDKLP SDAALQAAKD LLAcGVQQGE LSEDYALIAG SQVISTQSPG DATA SEQUENCE LTLYNEIQEW PHWLSNPHHH HHH 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 11 c HA 0.000 nan 4.570 nan 0.000 0.325 11 c C 0.000 174.079 174.090 -0.019 0.000 1.270 11 c CA 0.000 56.322 56.329 -0.012 0.000 1.963 11 c CB 0.000 42.511 42.510 0.001 0.000 2.134 12 P HA 0.303 nan 4.420 nan 0.000 0.275 12 P C -0.450 176.828 177.300 -0.037 0.000 1.228 12 P CA 0.253 63.323 63.100 -0.050 0.000 0.786 12 P CB 0.485 32.133 31.700 -0.087 0.000 0.927 13 T N 3.306 117.838 114.554 -0.036 0.000 2.739 13 T HA 0.312 4.484 4.350 -0.296 0.000 0.298 13 T C 0.742 175.424 174.700 -0.029 0.000 0.929 13 T CA -0.218 61.871 62.100 -0.017 0.000 1.014 13 T CB -0.360 68.501 68.868 -0.012 0.000 0.914 13 T HN 0.231 nan 8.240 nan 0.000 0.509 14 I N 3.440 124.013 120.570 0.004 0.000 2.496 14 I HA 0.156 4.148 4.170 -0.296 0.000 0.285 14 I C 0.544 176.696 176.117 0.058 0.000 1.080 14 I CA -0.657 60.654 61.300 0.018 0.000 1.404 14 I CB 0.579 38.631 38.000 0.087 0.000 1.403 14 I HN 0.169 nan 8.210 nan 0.000 0.539 15 K N 7.365 127.793 120.400 0.046 0.000 2.262 15 K HA 0.375 4.518 4.320 -0.296 0.000 0.288 15 K C -0.345 176.438 176.600 0.305 0.000 1.090 15 K CA -0.106 56.270 56.287 0.149 0.000 0.918 15 K CB -0.013 32.560 32.500 0.123 0.000 1.139 15 K HN 0.439 nan 8.250 nan 0.000 0.462 16 L N 1.978 123.316 121.223 0.193 0.000 2.476 16 L HA 0.069 4.231 4.340 -0.296 0.000 0.264 16 L C 1.872 178.730 176.870 -0.019 0.000 1.224 16 L CA -0.368 54.552 54.840 0.132 0.000 0.821 16 L CB 0.220 42.315 42.059 0.061 0.000 1.101 16 L HN 0.510 nan 8.230 nan 0.000 0.488 17 K N 1.020 121.308 120.400 -0.187 0.000 2.059 17 K HA -0.210 3.933 4.320 -0.296 0.000 0.212 17 K C 2.015 178.156 176.600 -0.764 0.000 1.050 17 K CA 1.938 57.784 56.287 -0.736 0.000 0.927 17 K CB -0.047 32.191 32.500 -0.437 0.000 0.714 17 K HN 0.408 nan 8.250 nan 0.000 0.447 18 R N -0.107 120.185 120.500 -0.346 0.000 2.115 18 R HA -0.092 4.071 4.340 -0.296 0.000 0.230 18 R C 2.473 178.686 176.300 -0.145 0.000 1.111 18 R CA 1.734 57.699 56.100 -0.226 0.000 0.976 18 R CB -0.169 30.061 30.300 -0.116 0.000 0.870 18 R HN 0.420 nan 8.270 nan 0.000 0.445 19 Q N -0.330 119.427 119.800 -0.072 0.000 2.226 19 Q HA -0.148 4.014 4.340 -0.296 0.000 0.204 19 Q C 1.308 177.410 176.000 0.170 0.000 0.975 19 Q CA 1.216 57.055 55.803 0.060 0.000 0.866 19 Q CB 0.030 28.841 28.738 0.122 0.000 0.915 19 Q HN 0.643 nan 8.270 nan 0.000 0.440 20 W N -1.280 120.077 121.300 0.096 0.000 3.239 20 W HA 0.479 4.968 4.660 -0.285 0.000 0.348 20 W C 0.284 176.827 176.519 0.041 0.000 1.183 20 W CA 0.083 57.479 57.345 0.085 0.000 1.819 20 W CB -0.025 29.503 29.460 0.114 0.000 1.091 20 W HN 0.161 nan 8.180 nan 0.000 0.629 21 G N 1.576 110.339 108.800 -0.061 0.000 2.147 21 G HA2 -0.206 3.576 3.960 -0.296 0.000 0.244 21 G HA3 -0.206 3.576 3.960 -0.296 0.000 0.244 21 G C 0.449 175.214 174.900 -0.225 0.000 1.005 21 G CA -0.105 44.946 45.100 -0.081 0.000 0.713 21 G HN 0.679 nan 8.290 nan 0.000 0.515 22 G N -0.611 107.741 108.800 -0.748 0.000 2.507 22 G HA2 0.556 4.338 3.960 -0.296 0.000 0.271 22 G HA3 0.556 4.338 3.960 -0.296 0.000 0.271 22 G C 0.191 174.840 174.900 -0.418 0.000 1.189 22 G CA -0.416 44.162 45.100 -0.871 0.000 0.859 22 G HN 0.440 nan 8.290 nan 0.000 0.542 23 K N 1.151 121.422 120.400 -0.214 0.000 2.087 23 K HA 0.334 4.476 4.320 -0.296 0.000 0.255 23 K C -2.289 174.248 176.600 -0.106 0.000 0.988 23 K CA -1.399 54.819 56.287 -0.117 0.000 0.915 23 K CB 1.257 33.734 32.500 -0.039 0.000 1.043 23 K HN 0.239 nan 8.250 nan 0.000 0.457 24 P HA -0.042 nan 4.420 nan 0.000 0.270 24 P C -0.414 176.872 177.300 -0.023 0.000 1.223 24 P CA -0.226 62.842 63.100 -0.053 0.000 0.785 24 P CB 0.653 32.330 31.700 -0.039 0.000 0.923 25 S N 0.877 116.566 115.700 -0.019 0.000 2.563 25 S HA 0.021 4.313 4.470 -0.296 0.000 0.284 25 S C 1.196 175.798 174.600 0.002 0.000 1.331 25 S CA -0.208 57.991 58.200 -0.002 0.000 1.047 25 S CB -0.428 62.759 63.200 -0.022 0.000 0.859 25 S HN 0.310 nan 8.310 nan 0.000 0.514 26 L N 3.543 124.779 121.223 0.022 0.000 2.599 26 L HA 0.324 4.487 4.340 -0.296 0.000 0.230 26 L C 1.139 178.021 176.870 0.020 0.000 1.141 26 L CA 0.253 55.107 54.840 0.023 0.000 0.877 26 L CB -0.337 41.744 42.059 0.037 0.000 1.009 26 L HN 0.828 nan 8.230 nan 0.000 0.447 27 G N 0.469 109.272 108.800 0.006 0.000 2.174 27 G HA2 0.302 4.085 3.960 -0.296 0.000 0.312 27 G HA3 0.302 4.085 3.960 -0.296 0.000 0.312 27 G C -1.274 173.562 174.900 -0.106 0.000 1.663 27 G CA -0.771 44.309 45.100 -0.034 0.000 0.920 27 G HN -0.096 nan 8.290 nan 0.000 0.664 28 L N 3.624 124.692 121.223 -0.258 0.000 2.276 28 L HA 0.531 4.693 4.340 -0.296 0.000 0.286 28 L C -0.158 176.322 176.870 -0.650 0.000 1.061 28 L CA -0.793 53.812 54.840 -0.390 0.000 0.807 28 L CB 1.162 42.973 42.059 -0.413 0.000 1.177 28 L HN 0.475 nan 8.230 nan 0.000 0.429 29 H N 3.316 122.196 119.070 -0.315 0.000 2.646 29 H HA 0.299 4.677 4.556 -0.297 0.000 0.328 29 H C -1.088 174.096 175.328 -0.240 0.000 0.998 29 H CA -0.540 55.399 56.048 -0.182 0.000 1.225 29 H CB 1.402 31.119 29.762 -0.077 0.000 1.457 29 H HN 0.395 nan 8.280 nan 0.000 0.505 30 Y N 1.383 121.738 120.300 0.091 0.000 2.301 30 Y HA 0.149 4.523 4.550 -0.293 0.000 0.325 30 Y C 1.062 177.014 175.900 0.086 0.000 1.203 30 Y CA -0.346 57.800 58.100 0.076 0.000 1.255 30 Y CB 1.158 39.647 38.460 0.047 0.000 1.232 30 Y HN 0.446 nan 8.280 nan 0.000 0.501 31 Q N 0.792 120.726 119.800 0.223 0.000 2.193 31 Q HA 0.496 4.658 4.340 -0.296 0.000 0.246 31 Q C -1.049 175.047 176.000 0.159 0.000 0.959 31 Q CA -1.077 54.827 55.803 0.169 0.000 0.904 31 Q CB 1.771 30.608 28.738 0.164 0.000 1.238 31 Q HN 0.404 nan 8.270 nan 0.000 0.469 32 V N 2.357 122.344 119.914 0.122 0.000 2.432 32 V HA 0.213 4.155 4.120 -0.296 0.000 0.271 32 V C 0.077 176.227 176.094 0.095 0.000 1.046 32 V CA -0.098 62.259 62.300 0.095 0.000 0.945 32 V CB 0.478 32.346 31.823 0.075 0.000 0.992 32 V HN 0.594 nan 8.190 nan 0.000 0.471 33 R N 5.608 126.154 120.500 0.077 0.000 2.536 33 R HA 0.530 4.693 4.340 -0.296 0.000 0.279 33 R C -2.218 174.105 176.300 0.038 0.000 1.001 33 R CA -1.460 54.675 56.100 0.058 0.000 1.027 33 R CB 0.929 31.251 30.300 0.037 0.000 1.096 33 R HN 0.565 nan 8.270 nan 0.000 0.502 34 P HA 0.187 nan 4.420 nan 0.000 0.277 34 P C -0.508 176.835 177.300 0.071 0.000 1.240 34 P CA -0.355 62.763 63.100 0.029 0.000 0.798 34 P CB 0.832 32.540 31.700 0.014 0.000 0.979 35 I N 2.972 123.598 120.570 0.092 0.000 2.474 35 I HA 0.124 4.116 4.170 -0.296 0.000 0.287 35 I C 1.709 177.915 176.117 0.147 0.000 1.048 35 I CA -0.080 61.312 61.300 0.154 0.000 1.383 35 I CB 0.813 38.941 38.000 0.214 0.000 1.412 35 I HN 0.424 nan 8.210 nan 0.000 0.531 36 R N 4.544 125.140 120.500 0.159 0.000 2.362 36 R HA 0.176 4.339 4.340 -0.296 0.000 0.227 36 R C -0.883 175.344 176.300 -0.123 0.000 0.905 36 R CA 0.171 56.284 56.100 0.022 0.000 1.067 36 R CB 0.399 30.645 30.300 -0.090 0.000 1.078 36 R HN 0.436 nan 8.270 nan 0.000 0.516 37 Y N -0.640 119.829 120.300 0.282 0.000 2.492 37 Y HA 0.390 4.762 4.550 -0.296 0.000 0.346 37 Y C -0.459 175.600 175.900 0.265 0.000 0.997 37 Y CA -1.037 57.251 58.100 0.313 0.000 1.025 37 Y CB 2.293 40.987 38.460 0.391 0.000 1.263 37 Y HN -0.371 nan 8.280 nan 0.000 0.454 38 V N 4.069 124.229 119.914 0.410 0.000 2.487 38 V HA 0.539 4.481 4.120 -0.296 0.000 0.298 38 V C -0.900 175.332 176.094 0.230 0.000 1.028 38 V CA -0.891 61.567 62.300 0.263 0.000 0.860 38 V CB 1.825 33.756 31.823 0.180 0.000 0.991 38 V HN 0.526 nan 8.190 nan 0.000 0.427 39 V N 5.854 125.858 119.914 0.150 0.000 2.417 39 V HA 0.501 4.444 4.120 -0.296 0.000 0.291 39 V C -0.225 175.878 176.094 0.016 0.000 1.024 39 V CA -0.608 61.728 62.300 0.061 0.000 0.861 39 V CB 1.720 33.608 31.823 0.109 0.000 0.985 39 V HN 0.563 nan 8.190 nan 0.000 0.436 40 I N 4.840 125.384 120.570 -0.044 0.000 2.353 40 I HA 0.528 4.521 4.170 -0.296 0.000 0.293 40 I C 0.107 176.126 176.117 -0.162 0.000 0.992 40 I CA -0.074 61.221 61.300 -0.008 0.000 1.268 40 I CB 0.932 38.963 38.000 0.051 0.000 1.387 40 I HN 0.605 nan 8.210 nan 0.000 0.478 41 H N 4.354 123.491 119.070 0.111 0.000 2.907 41 H HA 0.505 4.888 4.556 -0.289 0.000 0.361 41 H C -0.682 174.787 175.328 0.236 0.000 1.194 41 H CA -0.429 55.709 56.048 0.150 0.000 1.152 41 H CB 2.386 32.257 29.762 0.182 0.000 1.867 41 H HN 0.597 nan 8.280 nan 0.000 0.561 42 H N -1.528 117.724 119.070 0.304 0.000 2.731 42 H HA 0.218 4.611 4.556 -0.272 0.000 0.368 42 H C 0.497 175.926 175.328 0.168 0.000 1.168 42 H CA -0.473 55.744 56.048 0.282 0.000 1.181 42 H CB 0.693 30.698 29.762 0.404 0.000 1.743 42 H HN 0.601 nan 8.280 nan 0.000 0.547 43 T N -1.984 112.614 114.554 0.074 0.000 3.067 43 T HA 0.120 4.292 4.350 -0.296 0.000 0.257 43 T C 1.233 175.851 174.700 -0.136 0.000 1.105 43 T CA 0.743 62.848 62.100 0.009 0.000 1.104 43 T CB -0.423 68.446 68.868 0.001 0.000 0.925 43 T HN 0.496 nan 8.240 nan 0.000 0.498 44 V N 0.191 119.844 119.914 -0.437 0.000 0.550 44 V HA -0.300 3.642 4.120 -0.296 0.000 0.092 44 V C 1.190 177.135 176.094 -0.249 0.000 2.065 44 V CA 2.223 64.255 62.300 -0.447 0.000 3.496 44 V CB -2.676 28.956 31.823 -0.319 0.000 0.788 44 V HN 0.999 nan 8.190 nan 0.000 0.820 45 T N -1.001 113.460 114.554 -0.155 0.000 2.918 45 T HA 0.588 4.760 4.350 -0.296 0.000 0.283 45 T C 1.038 175.671 174.700 -0.111 0.000 1.001 45 T CA 0.417 62.441 62.100 -0.126 0.000 1.041 45 T CB 1.495 70.297 68.868 -0.110 0.000 1.028 45 T HN 2.475 nan 8.240 nan 0.000 0.511 46 G N 0.229 108.964 108.800 -0.107 0.000 2.163 46 G HA2 -0.212 3.571 3.960 -0.296 0.000 0.213 46 G HA3 -0.212 3.571 3.960 -0.296 0.000 0.213 46 G C -0.143 174.705 174.900 -0.087 0.000 0.991 46 G CA -0.024 45.015 45.100 -0.102 0.000 0.653 46 G HN 1.077 nan 8.290 nan 0.000 0.518 47 E N 0.472 120.624 120.200 -0.079 0.000 2.568 47 E HA 0.345 4.517 4.350 -0.296 0.000 0.262 47 E C 0.752 177.335 176.600 -0.028 0.000 0.961 47 E CA 0.805 57.181 56.400 -0.041 0.000 0.945 47 E CB 0.089 29.758 29.700 -0.052 0.000 0.924 47 E HN 1.034 nan 8.360 nan 0.000 0.467 48 c N 1.218 119.819 118.600 0.002 0.000 3.284 48 c HA 0.629 5.021 4.570 -0.296 0.000 0.338 48 c C -0.558 173.558 174.090 0.043 0.000 1.237 48 c CA -1.082 55.246 56.329 -0.001 0.000 1.276 48 c CB 1.303 43.783 42.510 -0.049 0.000 1.601 48 c HN 0.532 nan 8.230 nan 0.000 0.494 49 S N 0.975 116.703 115.700 0.047 0.000 2.596 49 S HA 0.790 5.082 4.470 -0.296 0.000 0.318 49 S C 0.031 174.679 174.600 0.080 0.000 1.097 49 S CA 1.213 59.455 58.200 0.071 0.000 1.080 49 S CB 0.275 63.508 63.200 0.056 0.000 0.991 49 S HN 2.993 nan 8.310 nan 0.000 0.471 50 G N 3.509 112.382 108.800 0.121 0.000 2.705 50 G HA2 -0.162 3.621 3.960 -0.296 0.000 0.686 50 G HA3 -0.162 3.621 3.960 -0.296 0.000 0.686 50 G C 0.363 175.372 174.900 0.181 0.000 1.285 50 G CA -0.249 44.930 45.100 0.131 0.000 0.800 50 G HN 1.109 nan 8.290 nan 0.000 0.611 51 L N 1.024 122.376 121.223 0.214 0.000 2.043 51 L HA -0.049 4.113 4.340 -0.296 0.000 0.212 51 L C 2.920 179.882 176.870 0.154 0.000 1.075 51 L CA 2.264 57.263 54.840 0.264 0.000 0.752 51 L CB -0.331 41.870 42.059 0.237 0.000 0.891 51 L HN 0.703 nan 8.230 nan 0.000 0.432 52 L N -0.484 120.803 121.223 0.107 0.000 2.043 52 L HA -0.257 3.906 4.340 -0.296 0.000 0.212 52 L C 2.633 179.535 176.870 0.052 0.000 1.075 52 L CA 1.452 56.337 54.840 0.075 0.000 0.752 52 L CB -0.409 41.685 42.059 0.057 0.000 0.891 52 L HN 0.337 nan 8.230 nan 0.000 0.432 53 K N -1.132 119.293 120.400 0.040 0.000 2.166 53 K HA -0.010 4.132 4.320 -0.296 0.000 0.201 53 K C 2.018 178.600 176.600 -0.030 0.000 1.052 53 K CA 0.905 57.197 56.287 0.010 0.000 0.969 53 K CB -0.620 31.885 32.500 0.009 0.000 0.761 53 K HN 0.358 nan 8.250 nan 0.000 0.459 54 c N 1.174 119.745 118.600 -0.048 0.000 2.432 54 c HA 0.043 4.435 4.570 -0.296 0.000 0.280 54 c C 2.760 176.699 174.090 -0.251 0.000 1.353 54 c CA 0.539 56.746 56.329 -0.204 0.000 1.766 54 c CB -0.888 41.406 42.510 -0.361 0.000 1.924 54 c HN 0.467 nan 8.230 nan 0.000 0.509 55 A N 0.796 123.566 122.820 -0.084 0.000 1.883 55 A HA -0.240 3.903 4.320 -0.296 0.000 0.217 55 A C 2.070 179.668 177.584 0.024 0.000 1.186 55 A CA 1.793 53.845 52.037 0.026 0.000 0.624 55 A CB -0.577 18.519 19.000 0.161 0.000 0.822 55 A HN 0.682 nan 8.150 nan 0.000 0.444 56 E N -0.595 119.608 120.200 0.005 0.000 2.110 56 E HA -0.143 4.029 4.350 -0.296 0.000 0.193 56 E C 1.916 178.494 176.600 -0.037 0.000 0.988 56 E CA 1.099 57.504 56.400 0.008 0.000 0.804 56 E CB -0.254 29.446 29.700 0.001 0.000 0.745 56 E HN 0.707 nan 8.360 nan 0.000 0.458 57 I N 0.849 121.361 120.570 -0.096 0.000 2.226 57 I HA -0.295 3.697 4.170 -0.296 0.000 0.245 57 I C 2.245 178.248 176.117 -0.190 0.000 1.100 57 I CA 1.014 62.232 61.300 -0.137 0.000 1.374 57 I CB -0.137 37.766 38.000 -0.163 0.000 1.057 57 I HN 0.121 nan 8.210 nan 0.000 0.413 58 L N -0.211 120.828 121.223 -0.307 0.000 2.093 58 L HA -0.208 3.955 4.340 -0.296 0.000 0.208 58 L C 2.591 179.381 176.870 -0.134 0.000 1.085 58 L CA 1.236 55.783 54.840 -0.488 0.000 0.755 58 L CB -0.584 40.751 42.059 -1.207 0.000 0.904 58 L HN 0.266 nan 8.230 nan 0.000 0.435 59 Q N -0.132 119.734 119.800 0.109 0.000 2.096 59 Q HA -0.185 3.978 4.340 -0.296 0.000 0.204 59 Q C 1.971 178.037 176.000 0.111 0.000 0.982 59 Q CA 1.494 57.444 55.803 0.245 0.000 0.850 59 Q CB -0.099 28.752 28.738 0.189 0.000 0.901 59 Q HN 0.498 nan 8.270 nan 0.000 0.422 60 N N 0.100 118.819 118.700 0.032 0.000 2.300 60 N HA -0.077 4.485 4.740 -0.296 0.000 0.179 60 N C 1.620 177.129 175.510 -0.001 0.000 1.016 60 N CA 0.742 53.800 53.050 0.014 0.000 0.876 60 N CB -0.100 38.379 38.487 -0.014 0.000 0.979 60 N HN 0.270 nan 8.380 nan 0.000 0.432 61 M N 1.035 120.593 119.600 -0.069 0.000 2.117 61 M HA -0.200 4.102 4.480 -0.296 0.000 0.262 61 M C 2.218 178.398 176.300 -0.200 0.000 1.065 61 M CA 1.507 56.717 55.300 -0.150 0.000 1.114 61 M CB -0.024 32.437 32.600 -0.232 0.000 1.361 61 M HN 0.074 nan 8.290 nan 0.000 0.408 62 Q N -0.101 119.660 119.800 -0.065 0.000 2.135 62 Q HA -0.196 3.967 4.340 -0.296 0.000 0.204 62 Q C 1.838 177.892 176.000 0.090 0.000 0.981 62 Q CA 1.877 57.714 55.803 0.056 0.000 0.856 62 Q CB -0.170 28.714 28.738 0.243 0.000 0.902 62 Q HN 0.675 nan 8.270 nan 0.000 0.425 63 A N 0.010 122.884 122.820 0.090 0.000 1.902 63 A HA -0.218 3.925 4.320 -0.296 0.000 0.217 63 A C 1.884 179.538 177.584 0.116 0.000 1.181 63 A CA 1.418 53.509 52.037 0.090 0.000 0.623 63 A CB -1.052 17.994 19.000 0.078 0.000 0.818 63 A HN 0.670 nan 8.150 nan 0.000 0.443 64 Y N 0.407 120.707 120.300 -0.000 0.000 2.145 64 Y HA -0.252 4.303 4.550 0.008 0.000 0.286 64 Y C 2.373 178.317 175.900 0.074 0.000 1.145 64 Y CA 2.100 60.214 58.100 0.023 0.000 1.148 64 Y CB -0.759 37.720 38.460 0.031 0.000 0.981 64 Y HN 0.572 nan 8.280 nan 0.000 0.507 65 H N -1.000 117.999 119.070 -0.118 0.000 2.357 65 H HA -0.151 4.207 4.556 -0.330 0.000 0.301 65 H C 2.101 177.281 175.328 -0.246 0.000 1.082 65 H CA 1.259 57.155 56.048 -0.254 0.000 1.342 65 H CB 0.121 29.930 29.762 0.080 0.000 1.389 65 H HN 0.484 nan 8.280 nan 0.000 0.511 66 Q N 0.132 119.966 119.800 0.056 0.000 2.137 66 Q HA -0.067 4.096 4.340 -0.296 0.000 0.198 66 Q C 1.462 177.429 176.000 -0.054 0.000 0.960 66 Q CA 0.827 56.644 55.803 0.024 0.000 0.847 66 Q CB 0.303 29.077 28.738 0.061 0.000 0.915 66 Q HN 0.445 nan 8.270 nan 0.000 0.448 67 N N -0.565 118.098 118.700 -0.062 0.000 2.322 67 N HA -0.006 4.556 4.740 -0.296 0.000 0.181 67 N C 1.008 176.451 175.510 -0.111 0.000 1.088 67 N CA 0.542 53.556 53.050 -0.060 0.000 0.885 67 N CB 0.600 39.081 38.487 -0.011 0.000 1.013 67 N HN 0.165 nan 8.380 nan 0.000 0.472 68 E N 0.102 120.175 120.200 -0.211 0.000 2.332 68 E HA 0.245 4.417 4.350 -0.296 0.000 0.202 68 E C 1.544 177.881 176.600 -0.438 0.000 0.877 68 E CA 0.156 56.391 56.400 -0.276 0.000 0.979 68 E CB 0.548 30.101 29.700 -0.245 0.000 0.969 68 E HN 0.223 nan 8.360 nan 0.000 0.495 69 L N 1.056 121.869 121.223 -0.683 0.000 2.567 69 L HA 0.081 4.243 4.340 -0.296 0.000 0.225 69 L C -0.308 176.062 176.870 -0.833 0.000 1.119 69 L CA 0.112 54.392 54.840 -0.934 0.000 0.871 69 L CB -0.007 41.115 42.059 -1.562 0.000 1.036 69 L HN -0.077 nan 8.230 nan 0.000 0.459 70 D N -0.504 119.610 120.400 -0.477 0.000 2.907 70 D HA -0.178 4.284 4.640 -0.296 0.000 0.226 70 D C -0.292 175.998 176.300 -0.018 0.000 1.141 70 D CA 0.856 54.738 54.000 -0.197 0.000 0.779 70 D CB -1.281 39.444 40.800 -0.125 0.000 1.095 70 D HN 0.072 nan 8.370 nan 0.000 0.430 71 F N 0.620 120.517 119.950 -0.089 0.000 2.370 71 F HA 0.301 4.647 4.527 -0.301 0.000 0.319 71 F C 2.043 177.827 175.800 -0.027 0.000 1.129 71 F CA -1.228 56.727 58.000 -0.075 0.000 1.109 71 F CB 0.239 39.174 39.000 -0.108 0.000 1.262 71 F HN -0.299 nan 8.300 nan 0.000 0.534 72 N N 0.029 118.846 118.700 0.194 0.000 2.409 72 N HA -0.078 4.484 4.740 -0.296 0.000 0.179 72 N C -0.087 175.489 175.510 0.109 0.000 1.032 72 N CA 0.960 54.080 53.050 0.117 0.000 0.898 72 N CB 0.012 38.558 38.487 0.098 0.000 0.971 72 N HN 0.556 nan 8.380 nan 0.000 0.441 73 D N -1.513 118.975 120.400 0.147 0.000 2.713 73 D HA 0.268 4.730 4.640 -0.296 0.000 0.306 73 D C -0.616 175.820 176.300 0.227 0.000 1.299 73 D CA -0.639 53.448 54.000 0.145 0.000 0.823 73 D CB 1.261 42.112 40.800 0.085 0.000 1.353 73 D HN -0.266 nan 8.370 nan 0.000 0.447 74 I N 1.431 122.141 120.570 0.234 0.000 2.948 74 I HA -0.132 3.861 4.170 -0.296 0.000 0.303 74 I C 1.961 178.217 176.117 0.231 0.000 1.224 74 I CA 0.584 62.059 61.300 0.292 0.000 1.442 74 I CB 0.793 38.909 38.000 0.195 0.000 1.328 74 I HN 0.400 nan 8.210 nan 0.000 0.578 75 S N 5.369 121.219 115.700 0.250 0.000 2.383 75 S HA -0.124 4.168 4.470 -0.296 0.000 0.227 75 S C 0.488 174.968 174.600 -0.201 0.000 1.026 75 S CA 0.541 58.589 58.200 -0.254 0.000 0.981 75 S CB -0.224 62.588 63.200 -0.647 0.000 0.818 75 S HN 0.475 nan 8.310 nan 0.000 0.472 76 Y N 2.377 122.753 120.300 0.127 0.000 2.301 76 Y HA 0.438 4.793 4.550 -0.325 0.000 0.328 76 Y C 1.472 177.325 175.900 -0.077 0.000 1.242 76 Y CA -1.033 57.083 58.100 0.028 0.000 1.323 76 Y CB 0.193 38.653 38.460 -0.001 0.000 1.266 76 Y HN 0.007 nan 8.280 nan 0.000 0.527 77 N N 0.401 119.075 118.700 -0.044 0.000 2.216 77 N HA 0.008 4.571 4.740 -0.296 0.000 0.183 77 N C -1.039 173.969 175.510 -0.836 0.000 1.017 77 N CA 1.087 53.891 53.050 -0.410 0.000 0.861 77 N CB 0.058 38.299 38.487 -0.411 0.000 0.986 77 N HN 0.366 nan 8.380 nan 0.000 0.428 78 F N -0.856 119.038 119.950 -0.093 0.000 2.613 78 F HA 0.539 4.888 4.527 -0.297 0.000 0.310 78 F C -1.030 174.699 175.800 -0.119 0.000 1.085 78 F CA -1.021 56.900 58.000 -0.132 0.000 0.945 78 F CB 1.377 40.208 39.000 -0.281 0.000 1.298 78 F HN -0.331 nan 8.300 nan 0.000 0.455 79 L N 2.839 124.131 121.223 0.117 0.000 2.388 79 L HA 0.673 4.835 4.340 -0.296 0.000 0.264 79 L C -0.989 175.911 176.870 0.050 0.000 0.998 79 L CA -0.374 54.456 54.840 -0.017 0.000 0.817 79 L CB 2.277 44.300 42.059 -0.061 0.000 1.338 79 L HN 0.408 nan 8.230 nan 0.000 0.414 80 I N 1.079 121.616 120.570 -0.055 0.000 2.447 80 I HA 0.576 4.568 4.170 -0.296 0.000 0.287 80 I C 0.419 176.614 176.117 0.129 0.000 1.023 80 I CA -0.456 60.829 61.300 -0.024 0.000 1.083 80 I CB 1.923 39.761 38.000 -0.270 0.000 1.245 80 I HN 0.704 nan 8.210 nan 0.000 0.434 81 G N 2.693 111.627 108.800 0.223 0.000 2.522 81 G HA2 0.075 3.857 3.960 -0.296 0.000 0.304 81 G HA3 0.075 3.857 3.960 -0.296 0.000 0.304 81 G C 0.518 175.530 174.900 0.188 0.000 1.210 81 G CA -0.323 44.926 45.100 0.249 0.000 0.960 81 G HN 0.641 nan 8.290 nan 0.000 0.497 82 N N -0.462 118.343 118.700 0.175 0.000 2.205 82 N HA -0.107 4.455 4.740 -0.296 0.000 0.186 82 N C 1.287 176.860 175.510 0.106 0.000 1.015 82 N CA 1.188 54.327 53.050 0.148 0.000 0.862 82 N CB 0.118 38.682 38.487 0.128 0.000 0.986 82 N HN 0.400 nan 8.380 nan 0.000 0.429 83 D N -1.270 119.187 120.400 0.095 0.000 2.349 83 D HA 0.174 4.636 4.640 -0.296 0.000 0.224 83 D C 1.049 177.372 176.300 0.038 0.000 1.029 83 D CA 0.778 54.815 54.000 0.061 0.000 0.879 83 D CB -0.169 40.666 40.800 0.057 0.000 0.906 83 D HN 0.392 nan 8.370 nan 0.000 0.528 84 G N 0.725 109.554 108.800 0.048 0.000 2.157 84 G HA2 -0.284 3.498 3.960 -0.296 0.000 0.248 84 G HA3 -0.284 3.498 3.960 -0.296 0.000 0.248 84 G C 0.417 175.285 174.900 -0.052 0.000 0.979 84 G CA -0.205 44.905 45.100 0.016 0.000 0.650 84 G HN 0.359 nan 8.290 nan 0.000 0.529 85 I N 1.180 121.695 120.570 -0.092 0.000 2.556 85 I HA 0.239 4.231 4.170 -0.296 0.000 0.284 85 I C 0.844 176.741 176.117 -0.367 0.000 1.114 85 I CA -0.305 60.825 61.300 -0.282 0.000 1.418 85 I CB 1.217 38.944 38.000 -0.455 0.000 1.394 85 I HN -0.112 nan 8.210 nan 0.000 0.552 86 V N 7.799 127.505 119.914 -0.347 0.000 2.383 86 V HA 0.182 4.124 4.120 -0.296 0.000 0.275 86 V C -0.520 175.402 176.094 -0.287 0.000 1.036 86 V CA -0.408 61.736 62.300 -0.260 0.000 0.889 86 V CB 0.443 32.130 31.823 -0.226 0.000 0.985 86 V HN 0.359 nan 8.190 nan 0.000 0.459 87 Y N 2.224 122.545 120.300 0.035 0.000 2.330 87 Y HA 0.362 4.742 4.550 -0.283 0.000 0.336 87 Y C 0.639 176.679 175.900 0.234 0.000 1.036 87 Y CA -0.689 57.463 58.100 0.086 0.000 1.125 87 Y CB 1.075 39.420 38.460 -0.193 0.000 1.194 87 Y HN 0.619 nan 8.280 nan 0.000 0.469 88 E N 2.103 122.608 120.200 0.508 0.000 2.299 88 E HA 0.236 4.408 4.350 -0.296 0.000 0.272 88 E C 0.251 177.082 176.600 0.385 0.000 1.043 88 E CA 0.101 56.716 56.400 0.358 0.000 0.895 88 E CB 0.600 30.475 29.700 0.292 0.000 1.011 88 E HN 0.968 nan 8.360 nan 0.000 0.432 89 G N 2.519 111.356 108.800 0.061 0.000 2.992 89 G HA2 -0.085 3.697 3.960 -0.296 0.000 0.195 89 G HA3 -0.085 3.697 3.960 -0.296 0.000 0.195 89 G C 0.952 175.873 174.900 0.035 0.000 2.032 89 G CA 0.335 45.518 45.100 0.139 0.000 0.831 89 G HN 0.550 nan 8.290 nan 0.000 0.647 90 T N 0.448 114.960 114.554 -0.069 0.000 2.867 90 T HA 0.335 4.507 4.350 -0.296 0.000 0.268 90 T C 1.112 175.699 174.700 -0.188 0.000 1.057 90 T CA 1.808 63.854 62.100 -0.090 0.000 1.136 90 T CB -0.632 68.196 68.868 -0.067 0.000 0.874 90 T HN 1.590 nan 8.240 nan 0.000 0.466 91 G N -0.163 108.360 108.800 -0.460 0.000 2.712 91 G HA2 -0.138 3.644 3.960 -0.296 0.000 0.683 91 G HA3 -0.138 3.644 3.960 -0.296 0.000 0.683 91 G C -0.801 173.898 174.900 -0.335 0.000 1.320 91 G CA -0.819 43.966 45.100 -0.525 0.000 0.847 91 G HN 0.419 nan 8.290 nan 0.000 0.553 92 W N 0.293 121.592 121.300 -0.001 0.000 2.223 92 W HA 0.382 4.869 4.660 -0.289 0.000 0.334 92 W C 1.513 178.086 176.519 0.089 0.000 1.334 92 W CA 1.474 58.911 57.345 0.153 0.000 1.246 92 W CB 0.755 30.360 29.460 0.241 0.000 1.184 92 W HN 2.120 nan 8.180 nan 0.000 0.563 93 G N 2.154 111.201 108.800 0.412 0.000 2.148 93 G HA2 -0.306 3.476 3.960 -0.296 0.000 0.254 93 G HA3 -0.306 3.476 3.960 -0.296 0.000 0.254 93 G C -0.504 174.508 174.900 0.186 0.000 0.981 93 G CA -0.253 45.016 45.100 0.282 0.000 0.670 93 G HN 0.420 nan 8.290 nan 0.000 0.528 94 L N -0.566 120.719 121.223 0.102 0.000 2.362 94 L HA 0.598 4.760 4.340 -0.296 0.000 0.271 94 L C 0.778 177.657 176.870 0.015 0.000 1.002 94 L CA -1.218 53.611 54.840 -0.019 0.000 0.818 94 L CB 1.881 43.878 42.059 -0.103 0.000 1.298 94 L HN 0.168 nan 8.230 nan 0.000 0.420 95 R N 0.911 121.414 120.500 0.005 0.000 2.316 95 R HA 0.397 4.560 4.340 -0.296 0.000 0.314 95 R C 0.224 176.501 176.300 -0.038 0.000 1.069 95 R CA 0.112 56.215 56.100 0.005 0.000 0.959 95 R CB 0.821 31.118 30.300 -0.005 0.000 0.987 95 R HN 0.818 nan 8.270 nan 0.000 0.446 96 G N 1.551 110.328 108.800 -0.038 0.000 2.641 96 G HA2 0.495 4.278 3.960 -0.296 0.000 0.239 96 G HA3 0.495 4.278 3.960 -0.296 0.000 0.239 96 G C -0.548 174.150 174.900 -0.336 0.000 1.402 96 G CA -0.020 45.021 45.100 -0.098 0.000 1.046 96 G HN 0.669 nan 8.290 nan 0.000 0.565 97 A N -1.496 121.012 122.820 -0.520 0.000 2.573 97 A HA 0.418 4.560 4.320 -0.296 0.000 0.269 97 A C 0.804 177.906 177.584 -0.803 0.000 0.901 97 A CA 0.522 52.045 52.037 -0.857 0.000 1.066 97 A CB -0.558 17.469 19.000 -1.622 0.000 1.221 97 A HN 0.748 nan 8.150 nan 0.000 0.483 98 H N -2.039 116.802 119.070 -0.383 0.000 2.497 98 H HA 0.297 4.673 4.556 -0.301 0.000 0.282 98 H C -0.007 175.262 175.328 -0.098 0.000 1.003 98 H CA 1.240 57.089 56.048 -0.331 0.000 1.307 98 H CB 0.132 29.801 29.762 -0.155 0.000 1.437 98 H HN 0.087 nan 8.280 nan 0.000 0.544 99 T N 0.884 115.263 114.554 -0.292 0.000 3.348 99 T HA 0.071 4.243 4.350 -0.296 0.000 0.328 99 T C -1.474 173.247 174.700 0.035 0.000 0.913 99 T CA -0.840 61.324 62.100 0.107 0.000 1.043 99 T CB 0.190 69.300 68.868 0.404 0.000 1.021 99 T HN 0.336 nan 8.240 nan 0.000 0.461 100 Y N 2.679 122.984 120.300 0.008 0.000 2.805 100 Y HA 0.293 4.664 4.550 -0.299 0.000 0.331 100 Y C 1.291 177.246 175.900 0.091 0.000 1.241 100 Y CA 1.786 59.902 58.100 0.026 0.000 1.546 100 Y CB -0.109 38.399 38.460 0.081 0.000 1.248 100 Y HN 1.000 nan 8.280 nan 0.000 0.559 101 G N 3.998 112.273 108.800 -0.875 0.000 2.234 101 G HA2 -0.347 3.435 3.960 -0.296 0.000 0.235 101 G HA3 -0.347 3.435 3.960 -0.296 0.000 0.235 101 G C 0.181 174.696 174.900 -0.642 0.000 0.997 101 G CA 0.440 45.045 45.100 -0.825 0.000 0.623 101 G HN 0.705 nan 8.290 nan 0.000 0.514 102 Y N 0.781 120.933 120.300 -0.247 0.000 2.707 102 Y HA 0.326 4.698 4.550 -0.297 0.000 0.249 102 Y C 1.835 177.702 175.900 -0.056 0.000 1.166 102 Y CA -0.063 57.966 58.100 -0.118 0.000 1.184 102 Y CB 0.417 38.854 38.460 -0.039 0.000 1.240 102 Y HN 0.168 nan 8.280 nan 0.000 0.547 103 N N 0.534 119.164 118.700 -0.117 0.000 2.220 103 N HA -0.058 4.504 4.740 -0.296 0.000 0.182 103 N C 2.041 177.531 175.510 -0.032 0.000 1.023 103 N CA 1.313 54.255 53.050 -0.180 0.000 0.856 103 N CB -0.189 38.113 38.487 -0.309 0.000 0.997 103 N HN 0.353 nan 8.380 nan 0.000 0.429 104 A N 1.543 124.324 122.820 -0.064 0.000 1.929 104 A HA -0.011 4.132 4.320 -0.296 0.000 0.216 104 A C 1.993 179.611 177.584 0.055 0.000 1.176 104 A CA 0.869 52.899 52.037 -0.012 0.000 0.628 104 A CB -0.506 18.464 19.000 -0.050 0.000 0.816 104 A HN 0.444 nan 8.150 nan 0.000 0.444 105 I N -4.230 116.371 120.570 0.052 0.000 3.956 105 I HA 0.467 4.460 4.170 -0.296 0.000 0.333 105 I C 0.705 177.007 176.117 0.308 0.000 1.302 105 I CA 0.123 61.512 61.300 0.149 0.000 1.122 105 I CB 0.193 38.245 38.000 0.087 0.000 1.013 105 I HN 0.115 nan 8.210 nan 0.000 0.405 106 G N 0.496 109.486 108.800 0.316 0.000 2.574 106 G HA2 0.585 4.368 3.960 -0.296 0.000 0.299 106 G HA3 0.585 4.368 3.960 -0.296 0.000 0.299 106 G C -1.172 173.950 174.900 0.371 0.000 1.298 106 G CA -0.418 44.937 45.100 0.424 0.000 0.952 106 G HN 0.023 nan 8.290 nan 0.000 0.477 107 T N 0.519 115.260 114.554 0.312 0.000 2.756 107 T HA 0.578 4.751 4.350 -0.296 0.000 0.290 107 T C 0.489 175.207 174.700 0.031 0.000 0.985 107 T CA -0.132 62.096 62.100 0.214 0.000 0.955 107 T CB 1.318 70.359 68.868 0.287 0.000 0.930 107 T HN 0.757 nan 8.240 nan 0.000 0.451 108 G N 3.005 111.613 108.800 -0.319 0.000 2.322 108 G HA2 0.640 4.422 3.960 -0.296 0.000 0.309 108 G HA3 0.640 4.422 3.960 -0.296 0.000 0.309 108 G C -0.564 174.242 174.900 -0.156 0.000 1.121 108 G CA -0.516 44.199 45.100 -0.641 0.000 0.886 108 G HN 0.744 nan 8.290 nan 0.000 0.447 109 I N 1.987 122.534 120.570 -0.039 0.000 2.410 109 I HA 0.465 4.457 4.170 -0.296 0.000 0.286 109 I C 0.276 176.308 176.117 -0.140 0.000 1.009 109 I CA -0.759 60.501 61.300 -0.068 0.000 1.111 109 I CB 2.061 40.005 38.000 -0.092 0.000 1.262 109 I HN 0.533 nan 8.210 nan 0.000 0.443 110 A N 6.665 129.302 122.820 -0.304 0.000 2.304 110 A HA 0.731 4.873 4.320 -0.296 0.000 0.323 110 A C -0.878 176.536 177.584 -0.283 0.000 1.195 110 A CA -0.339 51.467 52.037 -0.385 0.000 0.826 110 A CB 0.360 18.676 19.000 -1.141 0.000 1.184 110 A HN 0.537 nan 8.150 nan 0.000 0.496 111 F N 2.095 122.043 119.950 -0.003 0.000 2.438 111 F HA 0.309 4.654 4.527 -0.303 0.000 0.356 111 F C 0.667 176.598 175.800 0.218 0.000 1.099 111 F CA 0.033 58.081 58.000 0.079 0.000 1.185 111 F CB 0.859 39.836 39.000 -0.039 0.000 1.115 111 F HN 0.365 nan 8.300 nan 0.000 0.526 112 I N 3.813 124.567 120.570 0.306 0.000 2.505 112 I HA 0.420 4.413 4.170 -0.296 0.000 0.287 112 I C 0.745 177.045 176.117 0.304 0.000 1.104 112 I CA 0.472 61.887 61.300 0.193 0.000 1.387 112 I CB -0.376 37.664 38.000 0.066 0.000 1.404 112 I HN 0.826 nan 8.210 nan 0.000 0.528 113 G N 5.375 114.214 108.800 0.064 0.000 2.334 113 G HA2 -0.112 3.671 3.960 -0.296 0.000 0.315 113 G HA3 -0.112 3.671 3.960 -0.296 0.000 0.315 113 G C -1.615 172.877 174.900 -0.680 0.000 1.284 113 G CA -0.866 44.037 45.100 -0.329 0.000 0.985 113 G HN 0.576 nan 8.290 nan 0.000 0.504 114 N N -0.260 117.842 118.700 -0.997 0.000 2.483 114 N HA 0.654 5.216 4.740 -0.296 0.000 0.267 114 N C -0.860 174.272 175.510 -0.631 0.000 0.998 114 N CA -0.900 51.785 53.050 -0.608 0.000 0.918 114 N CB 0.778 39.051 38.487 -0.356 0.000 1.215 114 N HN 0.329 nan 8.380 nan 0.000 0.500 115 F N 2.626 122.809 119.950 0.388 0.000 2.855 115 F HA 0.248 4.601 4.527 -0.289 0.000 0.317 115 F C 1.596 177.417 175.800 0.035 0.000 1.169 115 F CA -0.452 57.620 58.000 0.120 0.000 1.299 115 F CB 0.122 39.134 39.000 0.020 0.000 0.962 115 F HN 0.324 nan 8.300 nan 0.000 0.506 116 V N 0.471 120.477 119.914 0.152 0.000 2.343 116 V HA -0.217 3.725 4.120 -0.296 0.000 0.247 116 V C 1.367 177.494 176.094 0.054 0.000 1.051 116 V CA 2.492 64.841 62.300 0.081 0.000 1.036 116 V CB 0.089 31.960 31.823 0.080 0.000 0.654 116 V HN 0.267 nan 8.190 nan 0.000 0.451 117 D N -0.736 119.696 120.400 0.052 0.000 2.469 117 D HA 0.206 4.668 4.640 -0.296 0.000 0.213 117 D C 0.372 176.700 176.300 0.046 0.000 1.135 117 D CA 0.154 54.174 54.000 0.033 0.000 0.834 117 D CB 0.490 41.299 40.800 0.016 0.000 1.009 117 D HN 0.719 nan 8.370 nan 0.000 0.507 118 K N -0.593 119.865 120.400 0.097 0.000 2.548 118 K HA 0.519 4.662 4.320 -0.296 0.000 0.282 118 K C -1.076 175.646 176.600 0.203 0.000 1.006 118 K CA -0.813 55.546 56.287 0.120 0.000 0.892 118 K CB 1.591 34.166 32.500 0.126 0.000 1.499 118 K HN -0.213 nan 8.250 nan 0.000 0.433 119 L N 1.048 122.331 121.223 0.100 0.000 2.375 119 L HA 0.488 4.650 4.340 -0.296 0.000 0.268 119 L C -2.139 174.651 176.870 -0.132 0.000 1.058 119 L CA -2.357 52.441 54.840 -0.070 0.000 0.803 119 L CB 1.288 43.271 42.059 -0.127 0.000 1.212 119 L HN 0.541 nan 8.230 nan 0.000 0.451 120 P HA 0.006 nan 4.420 nan 0.000 0.270 120 P C -0.627 176.571 177.300 -0.170 0.000 1.227 120 P CA -0.388 62.352 63.100 -0.602 0.000 0.788 120 P CB 0.379 31.518 31.700 -0.936 0.000 0.926 121 S N 0.293 115.980 115.700 -0.020 0.000 2.569 121 S HA -0.022 4.270 4.470 -0.296 0.000 0.274 121 S C 0.824 175.426 174.600 0.004 0.000 1.353 121 S CA -0.047 58.164 58.200 0.018 0.000 1.023 121 S CB 0.068 63.302 63.200 0.056 0.000 0.876 121 S HN 0.349 nan 8.310 nan 0.000 0.540 122 D N 1.831 122.237 120.400 0.011 0.000 2.158 122 D HA -0.097 4.365 4.640 -0.296 0.000 0.197 122 D C 2.206 178.522 176.300 0.026 0.000 0.995 122 D CA 1.887 55.894 54.000 0.013 0.000 0.846 122 D CB -0.889 39.917 40.800 0.009 0.000 0.941 122 D HN 0.735 nan 8.370 nan 0.000 0.456 123 A N 0.874 123.713 122.820 0.032 0.000 1.902 123 A HA -0.024 4.118 4.320 -0.296 0.000 0.217 123 A C 2.314 179.934 177.584 0.060 0.000 1.181 123 A CA 2.155 54.212 52.037 0.034 0.000 0.623 123 A CB -0.634 18.385 19.000 0.032 0.000 0.818 123 A HN 0.243 nan 8.150 nan 0.000 0.443 124 A N -0.232 122.645 122.820 0.096 0.000 1.898 124 A HA 0.005 4.147 4.320 -0.296 0.000 0.216 124 A C 2.162 179.929 177.584 0.305 0.000 1.181 124 A CA 1.406 53.557 52.037 0.190 0.000 0.620 124 A CB -0.594 18.552 19.000 0.244 0.000 0.819 124 A HN 0.460 nan 8.150 nan 0.000 0.442 125 L N -1.098 120.254 121.223 0.216 0.000 2.046 125 L HA -0.228 3.934 4.340 -0.296 0.000 0.208 125 L C 2.858 179.819 176.870 0.152 0.000 1.077 125 L CA 1.755 56.753 54.840 0.264 0.000 0.747 125 L CB -0.440 41.708 42.059 0.147 0.000 0.896 125 L HN 0.459 nan 8.230 nan 0.000 0.432 126 Q N 0.132 119.965 119.800 0.055 0.000 2.119 126 Q HA -0.110 4.052 4.340 -0.296 0.000 0.201 126 Q C 2.172 178.161 176.000 -0.019 0.000 0.972 126 Q CA 1.697 57.489 55.803 -0.019 0.000 0.847 126 Q CB -0.162 28.562 28.738 -0.023 0.000 0.903 126 Q HN 0.420 nan 8.270 nan 0.000 0.433 127 A N 0.286 123.113 122.820 0.012 0.000 1.902 127 A HA -0.084 4.058 4.320 -0.296 0.000 0.217 127 A C 2.274 179.831 177.584 -0.044 0.000 1.181 127 A CA 1.863 53.885 52.037 -0.025 0.000 0.623 127 A CB -1.161 17.821 19.000 -0.030 0.000 0.818 127 A HN 0.507 nan 8.150 nan 0.000 0.443 128 A N -0.128 122.707 122.820 0.025 0.000 1.877 128 A HA -0.167 3.975 4.320 -0.296 0.000 0.216 128 A C 2.114 179.700 177.584 0.002 0.000 1.186 128 A CA 1.814 53.871 52.037 0.033 0.000 0.620 128 A CB -0.481 18.694 19.000 0.292 0.000 0.822 128 A HN 0.536 nan 8.150 nan 0.000 0.443 129 K N -0.385 119.966 120.400 -0.082 0.000 2.063 129 K HA -0.177 3.965 4.320 -0.296 0.000 0.208 129 K C 1.565 178.103 176.600 -0.103 0.000 1.048 129 K CA 1.606 57.775 56.287 -0.197 0.000 0.928 129 K CB -0.300 31.991 32.500 -0.347 0.000 0.713 129 K HN 0.425 nan 8.250 nan 0.000 0.442 130 D N 0.951 121.302 120.400 -0.082 0.000 2.117 130 D HA -0.142 4.321 4.640 -0.296 0.000 0.198 130 D C 1.854 178.123 176.300 -0.051 0.000 0.982 130 D CA 0.676 54.640 54.000 -0.061 0.000 0.828 130 D CB -0.264 40.502 40.800 -0.056 0.000 0.967 130 D HN 0.017 nan 8.370 nan 0.000 0.464 131 L N 0.683 121.863 121.223 -0.073 0.000 2.042 131 L HA -0.139 4.023 4.340 -0.296 0.000 0.210 131 L C 2.129 179.002 176.870 0.005 0.000 1.076 131 L CA 1.441 56.232 54.840 -0.082 0.000 0.749 131 L CB -0.495 41.425 42.059 -0.233 0.000 0.893 131 L HN 0.009 nan 8.230 nan 0.000 0.432 132 L N -0.814 120.396 121.223 -0.022 0.000 2.056 132 L HA -0.160 4.002 4.340 -0.296 0.000 0.207 132 L C 2.669 179.515 176.870 -0.040 0.000 1.078 132 L CA 1.166 55.979 54.840 -0.046 0.000 0.749 132 L CB -0.973 41.063 42.059 -0.039 0.000 0.901 132 L HN 0.378 nan 8.230 nan 0.000 0.433 133 A N -1.108 121.704 122.820 -0.013 0.000 1.930 133 A HA -0.248 3.895 4.320 -0.296 0.000 0.217 133 A C 2.452 180.025 177.584 -0.018 0.000 1.175 133 A CA 1.664 53.702 52.037 0.001 0.000 0.627 133 A CB -1.195 17.802 19.000 -0.005 0.000 0.815 133 A HN 0.559 nan 8.150 nan 0.000 0.443 134 c N -0.558 118.030 118.600 -0.020 0.000 2.440 134 c HA 0.061 4.453 4.570 -0.296 0.000 0.278 134 c C 2.932 176.963 174.090 -0.098 0.000 1.295 134 c CA 0.986 57.296 56.329 -0.032 0.000 1.738 134 c CB -1.563 40.947 42.510 0.000 0.000 1.987 134 c HN 0.623 nan 8.230 nan 0.000 0.492 135 G N 0.016 108.753 108.800 -0.105 0.000 2.440 135 G HA2 -0.168 3.614 3.960 -0.296 0.000 0.218 135 G HA3 -0.168 3.614 3.960 -0.296 0.000 0.218 135 G C 1.727 176.440 174.900 -0.312 0.000 1.154 135 G CA 1.379 46.241 45.100 -0.396 0.000 0.767 135 G HN 0.441 nan 8.290 nan 0.000 0.552 136 V N 0.545 120.369 119.914 -0.149 0.000 2.307 136 V HA -0.237 3.705 4.120 -0.296 0.000 0.245 136 V C 2.913 178.963 176.094 -0.073 0.000 1.045 136 V CA 2.237 64.497 62.300 -0.066 0.000 1.024 136 V CB -0.620 31.231 31.823 0.046 0.000 0.651 136 V HN 0.444 nan 8.190 nan 0.000 0.449 137 Q N -0.398 119.360 119.800 -0.070 0.000 2.135 137 Q HA -0.259 3.903 4.340 -0.296 0.000 0.204 137 Q C 2.131 178.077 176.000 -0.090 0.000 0.981 137 Q CA 1.617 57.383 55.803 -0.060 0.000 0.856 137 Q CB -0.176 28.534 28.738 -0.046 0.000 0.902 137 Q HN 0.690 nan 8.270 nan 0.000 0.425 138 Q N -1.027 118.683 119.800 -0.150 0.000 2.403 138 Q HA 0.083 4.245 4.340 -0.296 0.000 0.203 138 Q C 0.777 176.662 176.000 -0.191 0.000 0.932 138 Q CA 0.407 56.104 55.803 -0.177 0.000 0.945 138 Q CB 0.698 29.285 28.738 -0.251 0.000 1.045 138 Q HN 0.549 nan 8.270 nan 0.000 0.511 139 G N 0.950 109.644 108.800 -0.177 0.000 2.143 139 G HA2 -0.270 3.513 3.960 -0.296 0.000 0.249 139 G HA3 -0.270 3.513 3.960 -0.296 0.000 0.249 139 G C 0.715 175.500 174.900 -0.190 0.000 0.981 139 G CA 0.428 45.445 45.100 -0.139 0.000 0.665 139 G HN 0.289 nan 8.290 nan 0.000 0.528 140 E N -0.561 119.421 120.200 -0.363 0.000 2.112 140 E HA 0.127 4.299 4.350 -0.296 0.000 0.190 140 E C 1.399 177.851 176.600 -0.248 0.000 0.979 140 E CA 0.741 56.864 56.400 -0.463 0.000 0.814 140 E CB 0.194 29.128 29.700 -1.276 0.000 0.762 140 E HN 0.637 nan 8.360 nan 0.000 0.460 141 L N 1.002 122.089 121.223 -0.226 0.000 2.354 141 L HA 0.240 4.402 4.340 -0.296 0.000 0.269 141 L C 0.256 177.130 176.870 0.007 0.000 1.005 141 L CA -0.911 53.875 54.840 -0.089 0.000 0.819 141 L CB 1.988 43.919 42.059 -0.215 0.000 1.311 141 L HN -0.110 nan 8.230 nan 0.000 0.423 142 S N -0.114 115.642 115.700 0.094 0.000 2.579 142 S HA 0.100 4.392 4.470 -0.296 0.000 0.275 142 S C 0.762 175.486 174.600 0.206 0.000 1.345 142 S CA -0.549 57.721 58.200 0.116 0.000 1.031 142 S CB 1.228 64.488 63.200 0.100 0.000 0.892 142 S HN 0.716 nan 8.310 nan 0.000 0.529 143 E N 1.023 121.309 120.200 0.143 0.000 2.160 143 E HA -0.186 3.987 4.350 -0.296 0.000 0.195 143 E C 0.315 177.044 176.600 0.215 0.000 0.991 143 E CA 1.514 58.016 56.400 0.171 0.000 0.810 143 E CB -0.139 29.616 29.700 0.090 0.000 0.742 143 E HN 0.896 nan 8.360 nan 0.000 0.466 144 D N -0.451 120.031 120.400 0.136 0.000 2.738 144 D HA -0.045 4.417 4.640 -0.296 0.000 0.246 144 D C 0.022 176.351 176.300 0.050 0.000 1.270 144 D CA -0.596 53.434 54.000 0.049 0.000 0.833 144 D CB -1.099 39.691 40.800 -0.016 0.000 1.040 144 D HN 0.119 nan 8.370 nan 0.000 0.487 145 Y N 0.283 120.681 120.300 0.164 0.000 2.683 145 Y HA 0.404 4.776 4.550 -0.296 0.000 0.340 145 Y C 0.075 176.063 175.900 0.148 0.000 1.245 145 Y CA -1.577 56.564 58.100 0.068 0.000 1.485 145 Y CB 0.587 39.067 38.460 0.033 0.000 1.328 145 Y HN 0.103 nan 8.280 nan 0.000 0.603 146 A N 5.061 127.928 122.820 0.080 0.000 2.290 146 A HA 0.559 4.702 4.320 -0.296 0.000 0.310 146 A C -1.194 176.593 177.584 0.339 0.000 1.202 146 A CA -0.824 51.266 52.037 0.089 0.000 0.837 146 A CB 0.570 19.557 19.000 -0.023 0.000 1.139 146 A HN 0.901 nan 8.150 nan 0.000 0.509 147 L N 4.614 126.038 121.223 0.335 0.000 2.296 147 L HA 0.788 4.951 4.340 -0.296 0.000 0.286 147 L C -0.439 176.627 176.870 0.327 0.000 1.023 147 L CA -0.268 54.825 54.840 0.422 0.000 0.812 147 L CB 0.786 43.166 42.059 0.534 0.000 1.223 147 L HN 0.670 nan 8.230 nan 0.000 0.421 148 I N 2.012 122.732 120.570 0.250 0.000 2.969 148 I HA 0.908 4.900 4.170 -0.296 0.000 0.307 148 I C -0.536 175.640 176.117 0.099 0.000 1.149 148 I CA -1.119 60.290 61.300 0.182 0.000 1.008 148 I CB 2.055 40.042 38.000 -0.022 0.000 1.232 148 I HN 0.666 nan 8.210 nan 0.000 0.435 149 A N 2.261 125.121 122.820 0.066 0.000 2.327 149 A HA 0.594 4.737 4.320 -0.296 0.000 0.283 149 A C 1.217 178.625 177.584 -0.293 0.000 1.127 149 A CA 0.117 52.047 52.037 -0.179 0.000 0.810 149 A CB 0.684 19.439 19.000 -0.408 0.000 1.066 149 A HN 1.116 nan 8.150 nan 0.000 0.492 150 G N 0.911 109.451 108.800 -0.434 0.000 2.469 150 G HA2 -0.279 3.504 3.960 -0.296 0.000 0.219 150 G HA3 -0.279 3.504 3.960 -0.296 0.000 0.219 150 G C 1.740 176.520 174.900 -0.199 0.000 1.150 150 G CA 1.649 46.538 45.100 -0.353 0.000 0.763 150 G HN 1.328 nan 8.290 nan 0.000 0.561 151 S N 0.071 115.613 115.700 -0.263 0.000 2.440 151 S HA -0.145 4.147 4.470 -0.296 0.000 0.238 151 S C 2.074 176.527 174.600 -0.245 0.000 1.010 151 S CA 1.532 59.588 58.200 -0.240 0.000 0.972 151 S CB -0.318 62.685 63.200 -0.327 0.000 0.774 151 S HN 0.597 nan 8.310 nan 0.000 0.501 152 Q N 0.409 120.050 119.800 -0.265 0.000 2.369 152 Q HA 0.041 4.203 4.340 -0.296 0.000 0.206 152 Q C 1.980 177.837 176.000 -0.238 0.000 0.963 152 Q CA 1.432 57.124 55.803 -0.185 0.000 0.894 152 Q CB -0.054 28.630 28.738 -0.090 0.000 0.965 152 Q HN 0.802 nan 8.270 nan 0.000 0.475 153 V N -3.470 116.304 119.914 -0.233 0.000 3.408 153 V HA 0.298 4.240 4.120 -0.296 0.000 0.263 153 V C 0.562 176.597 176.094 -0.099 0.000 1.503 153 V CA -0.373 61.802 62.300 -0.208 0.000 1.046 153 V CB 0.005 31.750 31.823 -0.130 0.000 0.851 153 V HN 0.201 nan 8.190 nan 0.000 0.435 154 I N -2.313 118.228 120.570 -0.048 0.000 3.145 154 I HA 0.734 4.726 4.170 -0.296 0.000 0.313 154 I C -0.084 176.031 176.117 -0.003 0.000 1.122 154 I CA -0.807 60.514 61.300 0.035 0.000 0.987 154 I CB 2.059 40.143 38.000 0.139 0.000 1.236 154 I HN -0.122 nan 8.210 nan 0.000 0.453 155 S N 1.719 117.432 115.700 0.022 0.000 2.498 155 S HA 0.419 4.712 4.470 -0.296 0.000 0.314 155 S C -0.303 174.320 174.600 0.038 0.000 1.141 155 S CA 0.101 58.310 58.200 0.014 0.000 1.087 155 S CB -0.890 62.321 63.200 0.019 0.000 1.178 155 S HN 0.816 nan 8.310 nan 0.000 0.533 156 T N 3.215 117.787 114.554 0.030 0.000 2.840 156 T HA 0.309 4.481 4.350 -0.296 0.000 0.317 156 T C 0.123 174.840 174.700 0.029 0.000 1.401 156 T CA -0.532 61.608 62.100 0.066 0.000 1.028 156 T CB 1.463 70.413 68.868 0.138 0.000 1.317 156 T HN 0.517 nan 8.240 nan 0.000 0.495 157 Q N 0.787 120.622 119.800 0.059 0.000 2.408 157 Q HA 0.201 4.363 4.340 -0.296 0.000 0.205 157 Q C 0.788 176.768 176.000 -0.033 0.000 0.919 157 Q CA -0.078 55.736 55.803 0.018 0.000 0.932 157 Q CB 0.430 29.202 28.738 0.057 0.000 1.058 157 Q HN 0.546 nan 8.270 nan 0.000 0.517 158 S N 2.478 118.217 115.700 0.064 0.000 2.552 158 S HA 0.041 4.333 4.470 -0.296 0.000 0.289 158 S C -1.914 172.575 174.600 -0.185 0.000 1.304 158 S CA -1.065 57.138 58.200 0.005 0.000 1.063 158 S CB 0.626 64.091 63.200 0.442 0.000 0.848 158 S HN 0.084 nan 8.310 nan 0.000 0.499 159 P HA 0.286 nan 4.420 nan 0.000 0.254 159 P C 0.174 177.032 177.300 -0.736 0.000 1.620 159 P CA 0.073 62.925 63.100 -0.413 0.000 1.050 159 P CB -0.556 31.059 31.700 -0.142 0.000 1.539 160 G N 0.851 109.296 108.800 -0.592 0.000 2.895 160 G HA2 -0.198 3.584 3.960 -0.296 0.000 0.686 160 G HA3 -0.198 3.584 3.960 -0.296 0.000 0.686 160 G C 0.031 174.873 174.900 -0.095 0.000 1.108 160 G CA -0.442 44.484 45.100 -0.290 0.000 0.761 160 G HN 0.206 nan 8.290 nan 0.000 0.611 161 L N 2.168 123.379 121.223 -0.019 0.000 2.043 161 L HA -0.022 4.141 4.340 -0.296 0.000 0.212 161 L C 2.850 179.717 176.870 -0.005 0.000 1.075 161 L CA 3.542 58.401 54.840 0.031 0.000 0.752 161 L CB -0.940 41.134 42.059 0.026 0.000 0.891 161 L HN 0.847 nan 8.230 nan 0.000 0.432 162 T N -0.312 114.231 114.554 -0.018 0.000 2.746 162 T HA -0.185 3.987 4.350 -0.296 0.000 0.267 162 T C 1.767 176.401 174.700 -0.109 0.000 1.039 162 T CA 1.689 63.760 62.100 -0.048 0.000 1.142 162 T CB -0.391 68.473 68.868 -0.006 0.000 0.866 162 T HN 0.305 nan 8.240 nan 0.000 0.444 163 L N 0.342 121.498 121.223 -0.111 0.000 2.109 163 L HA 0.038 4.201 4.340 -0.296 0.000 0.207 163 L C 2.082 178.808 176.870 -0.240 0.000 1.086 163 L CA 1.542 56.237 54.840 -0.241 0.000 0.760 163 L CB -1.026 40.863 42.059 -0.283 0.000 0.910 163 L HN 0.238 nan 8.230 nan 0.000 0.437 164 Y N 0.855 120.974 120.300 -0.301 0.000 2.165 164 Y HA -0.279 4.094 4.550 -0.294 0.000 0.286 164 Y C 2.409 178.065 175.900 -0.407 0.000 1.155 164 Y CA 1.927 59.830 58.100 -0.330 0.000 1.164 164 Y CB -0.628 37.691 38.460 -0.235 0.000 0.978 164 Y HN 0.371 nan 8.280 nan 0.000 0.513 165 N N 0.495 118.959 118.700 -0.392 0.000 2.166 165 N HA -0.172 4.390 4.740 -0.296 0.000 0.186 165 N C 1.857 177.092 175.510 -0.459 0.000 1.019 165 N CA 1.493 54.252 53.050 -0.485 0.000 0.856 165 N CB -0.421 37.890 38.487 -0.294 0.000 0.993 165 N HN 0.508 nan 8.380 nan 0.000 0.426 166 E N 1.626 121.593 120.200 -0.388 0.000 2.028 166 E HA -0.094 4.078 4.350 -0.296 0.000 0.191 166 E C 1.992 178.210 176.600 -0.637 0.000 0.988 166 E CA 1.019 57.197 56.400 -0.370 0.000 0.799 166 E CB -0.412 29.110 29.700 -0.296 0.000 0.755 166 E HN 0.546 nan 8.360 nan 0.000 0.447 167 I N -1.274 118.768 120.570 -0.880 0.000 2.614 167 I HA -0.175 3.817 4.170 -0.296 0.000 0.258 167 I C 1.898 177.513 176.117 -0.837 0.000 1.189 167 I CA 1.112 61.662 61.300 -1.251 0.000 1.462 167 I CB -0.485 36.938 38.000 -0.962 0.000 1.092 167 I HN 0.071 nan 8.210 nan 0.000 0.442 168 Q N 1.178 120.380 119.800 -0.996 0.000 2.297 168 Q HA -0.161 4.001 4.340 -0.296 0.000 0.208 168 Q C 1.653 177.362 176.000 -0.484 0.000 0.981 168 Q CA 1.380 56.404 55.803 -1.299 0.000 0.876 168 Q CB -0.068 27.780 28.738 -1.483 0.000 0.921 168 Q HN 0.622 nan 8.270 nan 0.000 0.446 169 E N -0.801 119.244 120.200 -0.259 0.000 2.435 169 E HA -0.068 4.104 4.350 -0.296 0.000 0.195 169 E C -0.301 176.478 176.600 0.298 0.000 1.029 169 E CA 0.232 56.653 56.400 0.034 0.000 0.865 169 E CB 0.115 29.855 29.700 0.067 0.000 0.833 169 E HN 0.260 nan 8.360 nan 0.000 0.510 170 W N 1.770 123.077 121.300 0.012 0.000 2.272 170 W HA 0.204 4.686 4.660 -0.296 0.000 0.318 170 W C -1.395 175.213 176.519 0.148 0.000 1.255 170 W CA -2.675 54.726 57.345 0.094 0.000 1.200 170 W CB -0.183 29.358 29.460 0.135 0.000 1.170 170 W HN -0.082 nan 8.180 nan 0.000 0.549 171 P HA -0.182 nan 4.420 nan 0.000 0.220 171 P C 1.113 178.448 177.300 0.058 0.000 1.148 171 P CA 1.739 64.919 63.100 0.134 0.000 0.803 171 P CB 0.165 31.877 31.700 0.021 0.000 0.782 172 H N -3.541 115.596 119.070 0.110 0.000 2.547 172 H HA 0.002 4.380 4.556 -0.296 0.000 0.266 172 H C 0.280 175.676 175.328 0.114 0.000 0.988 172 H CA -0.251 55.777 56.048 -0.034 0.000 1.147 172 H CB -0.168 29.397 29.762 -0.327 0.000 1.365 172 H HN 0.209 nan 8.280 nan 0.000 0.589 173 W N 2.262 123.656 121.300 0.158 0.000 2.264 173 W HA 0.136 4.617 4.660 -0.298 0.000 0.331 173 W C -0.531 176.029 176.519 0.069 0.000 1.364 173 W CA -0.342 57.073 57.345 0.117 0.000 1.253 173 W CB 0.172 29.677 29.460 0.075 0.000 1.215 173 W HN -0.053 nan 8.180 nan 0.000 0.561 174 L N 7.216 128.034 121.223 -0.674 0.000 2.287 174 L HA 0.299 4.462 4.340 -0.296 0.000 0.287 174 L C 1.262 177.381 176.870 -1.252 0.000 1.022 174 L CA 0.122 54.537 54.840 -0.709 0.000 0.814 174 L CB 1.509 43.403 42.059 -0.275 0.000 1.217 174 L HN 0.608 nan 8.230 nan 0.000 0.420 175 S N 2.131 117.128 115.700 -1.171 0.000 2.436 175 S HA 0.013 4.305 4.470 -0.296 0.000 0.228 175 S C 0.639 174.999 174.600 -0.400 0.000 1.014 175 S CA 0.621 58.180 58.200 -1.068 0.000 0.950 175 S CB -0.471 62.351 63.200 -0.630 0.000 0.784 175 S HN 0.795 nan 8.310 nan 0.000 0.504 176 N N 1.414 119.928 118.700 -0.311 0.000 2.679 176 N HA 0.361 4.924 4.740 -0.296 0.000 0.302 176 N C -3.232 172.149 175.510 -0.215 0.000 1.941 176 N CA -1.717 51.221 53.050 -0.186 0.000 0.875 176 N CB 0.130 38.522 38.487 -0.159 0.000 1.278 176 N HN 0.207 nan 8.380 nan 0.000 0.490 177 P HA 0.125 nan 4.420 nan 0.000 0.272 177 P C -0.182 177.080 177.300 -0.064 0.000 1.223 177 P CA 0.179 63.227 63.100 -0.086 0.000 0.784 177 P CB 0.904 32.580 31.700 -0.039 0.000 0.923 178 H N 1.463 120.596 119.070 0.105 0.000 2.615 178 H HA 0.188 4.566 4.556 -0.297 0.000 0.363 178 H C 0.527 175.907 175.328 0.087 0.000 1.148 178 H CA 0.517 56.543 56.048 -0.037 0.000 1.401 178 H CB 0.487 30.168 29.762 -0.135 0.000 1.461 178 H HN 0.626 nan 8.280 nan 0.000 0.588 179 H N 0.279 119.368 119.070 0.032 0.000 2.771 179 H HA 0.311 4.691 4.556 -0.294 0.000 0.361 179 H C -0.562 174.699 175.328 -0.112 0.000 1.108 179 H CA -0.763 55.294 56.048 0.016 0.000 1.201 179 H CB 1.135 30.935 29.762 0.063 0.000 1.681 179 H HN 0.574 nan 8.280 nan 0.000 0.534 180 H N 1.431 120.550 119.070 0.081 0.000 2.488 180 H HA 0.185 4.563 4.556 -0.297 0.000 0.347 180 H C 0.271 175.675 175.328 0.127 0.000 1.174 180 H CA -0.349 55.721 56.048 0.036 0.000 1.307 180 H CB 1.109 30.881 29.762 0.016 0.000 1.517 180 H HN 0.605 nan 8.280 nan 0.000 0.554 181 H N 1.733 121.013 119.070 0.350 0.000 2.803 181 H HA -0.057 4.321 4.556 -0.296 0.000 0.330 181 H C 1.458 176.915 175.328 0.214 0.000 1.057 181 H CA 0.339 56.545 56.048 0.264 0.000 1.458 181 H CB 0.864 30.740 29.762 0.189 0.000 1.470 181 H HN 0.672 nan 8.280 nan 0.000 0.560 182 H N 3.780 122.906 119.070 0.094 0.000 2.495 182 H HA -0.036 4.343 4.556 -0.295 0.000 0.287 182 H C -0.112 174.883 175.328 -0.556 0.000 1.033 182 H CA 1.026 56.854 56.048 -0.365 0.000 1.307 182 H CB 0.607 29.930 29.762 -0.731 0.000 1.401 182 H HN 0.611 nan 8.280 nan 0.000 0.555 183 H N 0.000 119.171 119.070 0.168 0.000 2.539 183 H HA 0.000 4.377 4.556 -0.298 0.000 0.296 183 H CA 0.000 56.099 56.048 0.085 0.000 1.023 183 H CB 0.000 29.819 29.762 0.094 0.000 1.292 183 H HN 0.000 nan 8.280 nan 0.000 0.496