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 3nrj_1_F DATA FIRST_RESID 9 DATA SEQUENCE DLMQRGKAIK LAVFDVDGVL TDGRLYFMED GSEIKTFNTL DGQGIKMLIA DATA SEQUENCE SGVTTAIISG RKTAIVERRA KSLGIEHLFQ GREDKLVVLD KLLAELQLGY DATA SEQUENCE EQVAYLGDDL PDLPVIRRVG LGMAVANAAS FVREHAHGIT RAQGGEGAAR DATA SEQUENCE EFCELILSAQ GNLEAAHSVY LEGH 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.275 176.300 -0.041 0.000 2.045 9 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 9 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 10 L N 2.037 123.251 121.223 -0.016 0.000 2.023 10 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 10 L C 2.382 179.237 176.870 -0.024 0.000 1.073 10 L CA 0.937 55.772 54.840 -0.009 0.000 0.745 10 L CB -0.431 41.638 42.059 0.017 0.000 0.900 10 L HN 0.579 nan 8.230 nan 0.000 0.435 11 M N -0.767 118.821 119.600 -0.021 0.000 2.149 11 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 11 M C 2.357 178.637 176.300 -0.032 0.000 1.064 11 M CA 1.612 56.896 55.300 -0.026 0.000 1.102 11 M CB -0.489 32.100 32.600 -0.018 0.000 1.369 11 M HN 0.299 nan 8.290 nan 0.000 0.408 12 Q N 1.136 120.916 119.800 -0.034 0.000 2.079 12 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 12 Q C 1.942 177.914 176.000 -0.047 0.000 0.974 12 Q CA 1.634 57.414 55.803 -0.037 0.000 0.840 12 Q CB -0.110 28.605 28.738 -0.038 0.000 0.898 12 Q HN 0.474 nan 8.270 nan 0.000 0.430 13 R N -0.747 119.717 120.500 -0.061 0.000 2.152 13 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 13 R C 2.227 178.496 176.300 -0.052 0.000 1.117 13 R CA 1.055 57.111 56.100 -0.072 0.000 0.981 13 R CB -0.400 29.835 30.300 -0.109 0.000 0.870 13 R HN 0.358 nan 8.270 nan 0.000 0.451 14 G N 0.876 109.644 108.800 -0.054 0.000 2.484 14 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 14 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 14 G C 1.098 175.965 174.900 -0.055 0.000 1.130 14 G CA 0.133 45.193 45.100 -0.067 0.000 0.784 14 G HN 0.156 nan 8.290 nan 0.000 0.543 15 K N 0.913 121.288 120.400 -0.042 0.000 2.057 15 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 15 K C 2.593 179.177 176.600 -0.027 0.000 1.049 15 K CA 1.240 57.507 56.287 -0.033 0.000 0.931 15 K CB -0.260 32.224 32.500 -0.027 0.000 0.714 15 K HN 0.284 nan 8.250 nan 0.000 0.440 16 A N 1.248 124.054 122.820 -0.023 0.000 2.251 16 A HA 0.072 4.392 4.320 -0.000 0.000 0.209 16 A C 0.785 178.364 177.584 -0.009 0.000 1.187 16 A CA -0.092 51.937 52.037 -0.013 0.000 0.823 16 A CB -0.093 18.903 19.000 -0.007 0.000 0.846 16 A HN 0.047 nan 8.150 nan 0.000 0.486 17 I N 0.953 121.511 120.570 -0.019 0.000 2.587 17 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 17 I C 0.655 176.768 176.117 -0.006 0.000 1.134 17 I CA 0.493 61.784 61.300 -0.015 0.000 1.410 17 I CB 0.440 38.411 38.000 -0.049 0.000 1.392 17 I HN 0.179 nan 8.210 nan 0.000 0.545 18 K N 5.004 125.410 120.400 0.011 0.000 2.399 18 K HA 0.244 4.564 4.320 -0.000 0.000 0.196 18 K C -0.049 176.573 176.600 0.037 0.000 1.103 18 K CA 0.061 56.359 56.287 0.019 0.000 0.986 18 K CB 0.647 33.159 32.500 0.019 0.000 0.952 18 K HN 0.406 nan 8.250 nan 0.000 0.541 19 L N 0.679 121.928 121.223 0.043 0.000 2.376 19 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 19 L C -1.548 175.362 176.870 0.067 0.000 0.987 19 L CA -0.696 54.185 54.840 0.068 0.000 0.828 19 L CB 1.808 43.908 42.059 0.068 0.000 1.249 19 L HN 0.030 nan 8.230 nan 0.000 0.409 20 A N 5.299 128.165 122.820 0.075 0.000 2.271 20 A HA 0.771 5.091 4.320 -0.000 0.000 0.317 20 A C -1.091 176.481 177.584 -0.021 0.000 1.245 20 A CA -0.502 51.551 52.037 0.026 0.000 0.857 20 A CB 0.958 19.973 19.000 0.026 0.000 1.175 20 A HN 0.551 nan 8.150 nan 0.000 0.512 21 V N 2.533 122.353 119.914 -0.156 0.000 2.459 21 V HA 0.574 4.694 4.120 -0.000 0.000 0.295 21 V C -0.856 174.815 176.094 -0.704 0.000 1.029 21 V CA -0.361 61.829 62.300 -0.183 0.000 0.874 21 V CB 1.036 32.893 31.823 0.056 0.000 0.985 21 V HN 0.719 nan 8.190 nan 0.000 0.438 22 F N 1.725 121.510 119.950 -0.276 0.000 2.495 22 F HA 0.501 5.028 4.527 -0.000 0.000 0.327 22 F C 0.314 175.917 175.800 -0.328 0.000 1.103 22 F CA -0.691 57.081 58.000 -0.380 0.000 0.949 22 F CB 1.601 40.499 39.000 -0.170 0.000 1.142 22 F HN 0.555 nan 8.300 nan 0.000 0.457 23 D N 1.057 121.338 120.400 -0.199 0.000 2.358 23 D HA 0.270 4.910 4.640 -0.000 0.000 0.244 23 D C 0.517 176.869 176.300 0.086 0.000 1.163 23 D CA -0.159 53.849 54.000 0.014 0.000 0.945 23 D CB 1.440 42.276 40.800 0.060 0.000 1.152 23 D HN 0.218 nan 8.370 nan 0.000 0.451 24 V N 0.642 120.620 119.914 0.108 0.000 2.423 24 V HA 0.033 4.153 4.120 -0.000 0.000 0.233 24 V C 0.419 176.572 176.094 0.098 0.000 1.067 24 V CA 0.793 63.167 62.300 0.123 0.000 1.073 24 V CB -0.437 31.472 31.823 0.144 0.000 0.715 24 V HN 0.597 nan 8.190 nan 0.000 0.485 25 D N 0.799 121.245 120.400 0.077 0.000 2.371 25 D HA 0.377 5.017 4.640 -0.000 0.000 0.256 25 D C 1.057 177.383 176.300 0.043 0.000 1.193 25 D CA 1.283 55.311 54.000 0.046 0.000 0.881 25 D CB 1.104 41.929 40.800 0.041 0.000 1.143 25 D HN 0.580 nan 8.370 nan 0.000 0.473 26 G N 1.328 110.146 108.800 0.029 0.000 2.195 26 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 26 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 26 G C 0.822 175.741 174.900 0.032 0.000 0.984 26 G CA 0.261 45.377 45.100 0.027 0.000 0.633 26 G HN 0.477 nan 8.290 nan 0.000 0.525 27 V N 0.220 120.159 119.914 0.042 0.000 2.950 27 V HA 0.323 4.443 4.120 -0.000 0.000 0.231 27 V C 2.410 178.542 176.094 0.063 0.000 1.205 27 V CA 1.226 63.551 62.300 0.041 0.000 1.239 27 V CB -0.172 31.667 31.823 0.026 0.000 1.050 27 V HN 0.225 nan 8.190 nan 0.000 0.498 28 L N 1.052 122.328 121.223 0.088 0.000 2.418 28 L HA 0.118 4.458 4.340 -0.000 0.000 0.218 28 L C 1.183 178.149 176.870 0.160 0.000 1.125 28 L CA 1.127 56.047 54.840 0.132 0.000 0.835 28 L CB -0.447 41.719 42.059 0.179 0.000 0.953 28 L HN 0.589 nan 8.230 nan 0.000 0.454 29 T N -4.899 109.692 114.554 0.061 0.000 2.888 29 T HA 0.214 4.564 4.350 -0.000 0.000 0.288 29 T C 0.325 175.022 174.700 -0.005 0.000 1.063 29 T CA -0.454 61.627 62.100 -0.031 0.000 1.010 29 T CB 1.866 70.660 68.868 -0.123 0.000 1.214 29 T HN 0.094 nan 8.240 nan 0.000 0.533 30 D N -1.111 119.281 120.400 -0.013 0.000 2.349 30 D HA 0.233 4.873 4.640 -0.000 0.000 0.224 30 D C 1.588 177.885 176.300 -0.004 0.000 1.029 30 D CA 0.633 54.634 54.000 0.001 0.000 0.879 30 D CB -0.635 40.168 40.800 0.005 0.000 0.906 30 D HN 1.319 nan 8.370 nan 0.000 0.528 31 G N 0.111 108.905 108.800 -0.010 0.000 2.176 31 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.232 31 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.232 31 G C 0.260 175.143 174.900 -0.028 0.000 0.986 31 G CA -0.265 44.831 45.100 -0.008 0.000 0.643 31 G HN 0.400 nan 8.290 nan 0.000 0.522 32 R N 0.069 120.538 120.500 -0.051 0.000 2.438 32 R HA 0.499 4.838 4.340 -0.000 0.000 0.287 32 R C 0.108 176.341 176.300 -0.112 0.000 1.077 32 R CA -0.056 55.969 56.100 -0.125 0.000 1.034 32 R CB 0.525 30.684 30.300 -0.235 0.000 0.993 32 R HN 0.290 nan 8.270 nan 0.000 0.459 33 L N 4.552 125.685 121.223 -0.151 0.000 2.280 33 L HA 0.370 4.710 4.340 -0.000 0.000 0.287 33 L C -0.689 175.973 176.870 -0.345 0.000 1.023 33 L CA -0.673 54.035 54.840 -0.220 0.000 0.819 33 L CB 0.604 42.601 42.059 -0.103 0.000 1.212 33 L HN 0.461 nan 8.230 nan 0.000 0.420 34 Y N 2.917 122.954 120.300 -0.439 0.000 2.326 34 Y HA 0.465 5.015 4.550 -0.000 0.000 0.337 34 Y C -0.320 175.280 175.900 -0.500 0.000 1.023 34 Y CA -0.322 57.592 58.100 -0.310 0.000 1.143 34 Y CB 1.048 39.385 38.460 -0.206 0.000 1.183 34 Y HN 0.323 nan 8.280 nan 0.000 0.485 35 F N 3.241 123.250 119.950 0.099 0.000 2.507 35 F HA 0.517 5.044 4.527 -0.000 0.000 0.325 35 F C -0.038 175.794 175.800 0.054 0.000 1.116 35 F CA -1.025 57.011 58.000 0.061 0.000 0.930 35 F CB 1.358 40.374 39.000 0.027 0.000 1.146 35 F HN 0.321 nan 8.300 nan 0.000 0.447 36 M N 1.682 121.420 119.600 0.229 0.000 2.371 36 M HA 0.282 4.762 4.480 -0.000 0.000 0.301 36 M C 1.251 177.625 176.300 0.124 0.000 1.173 36 M CA -0.393 54.991 55.300 0.139 0.000 1.020 36 M CB 0.935 33.590 32.600 0.091 0.000 1.490 36 M HN 0.671 nan 8.290 nan 0.000 0.485 37 E N 0.930 121.177 120.200 0.078 0.000 2.118 37 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 37 E C 0.870 177.498 176.600 0.047 0.000 0.992 37 E CA 1.652 58.084 56.400 0.053 0.000 0.804 37 E CB -0.072 29.650 29.700 0.036 0.000 0.741 37 E HN 0.699 nan 8.360 nan 0.000 0.458 38 D N -1.302 119.129 120.400 0.053 0.000 2.349 38 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 38 D C 1.210 177.546 176.300 0.059 0.000 1.029 38 D CA 0.781 54.808 54.000 0.045 0.000 0.879 38 D CB 0.267 41.091 40.800 0.039 0.000 0.906 38 D HN 0.237 nan 8.370 nan 0.000 0.528 39 G N 0.001 108.856 108.800 0.091 0.000 2.217 39 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 39 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 39 G C 0.461 175.486 174.900 0.209 0.000 0.990 39 G CA 0.329 45.503 45.100 0.124 0.000 0.627 39 G HN 0.836 nan 8.290 nan 0.000 0.522 40 S N -0.010 115.780 115.700 0.151 0.000 2.593 40 S HA 0.644 5.114 4.470 -0.000 0.000 0.269 40 S C -0.030 174.644 174.600 0.123 0.000 1.334 40 S CA 0.007 58.280 58.200 0.122 0.000 1.015 40 S CB 2.046 65.285 63.200 0.066 0.000 0.912 40 S HN 0.492 nan 8.310 nan 0.000 0.541 41 E N 0.320 120.541 120.200 0.034 0.000 2.235 41 E HA 0.609 4.959 4.350 -0.000 0.000 0.265 41 E C -0.861 175.671 176.600 -0.114 0.000 0.940 41 E CA -0.728 55.601 56.400 -0.117 0.000 0.819 41 E CB 1.655 31.240 29.700 -0.192 0.000 1.206 41 E HN 0.590 nan 8.360 nan 0.000 0.409 42 I N 1.442 121.912 120.570 -0.167 0.000 2.569 42 I HA 0.393 4.563 4.170 -0.000 0.000 0.296 42 I C -0.403 175.552 176.117 -0.268 0.000 1.028 42 I CA -0.662 60.507 61.300 -0.219 0.000 1.082 42 I CB 1.872 39.688 38.000 -0.306 0.000 1.264 42 I HN 0.216 nan 8.210 nan 0.000 0.429 43 K N 2.809 123.020 120.400 -0.314 0.000 2.426 43 K HA 0.664 4.984 4.320 -0.000 0.000 0.251 43 K C -1.035 175.209 176.600 -0.593 0.000 0.941 43 K CA -0.539 55.503 56.287 -0.408 0.000 0.808 43 K CB 2.147 34.415 32.500 -0.388 0.000 1.265 43 K HN 0.733 nan 8.250 nan 0.000 0.432 44 T N -0.189 113.986 114.554 -0.631 0.000 2.829 44 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 44 T C -0.485 173.797 174.700 -0.696 0.000 0.999 44 T CA -0.629 61.157 62.100 -0.524 0.000 0.983 44 T CB 0.417 69.124 68.868 -0.269 0.000 0.968 44 T HN 0.249 nan 8.240 nan 0.000 0.446 45 F N 1.077 120.991 119.950 -0.060 0.000 2.671 45 F HA 0.626 5.153 4.527 -0.000 0.000 0.373 45 F C 0.618 176.391 175.800 -0.046 0.000 1.122 45 F CA -1.369 56.599 58.000 -0.053 0.000 1.082 45 F CB 1.340 40.301 39.000 -0.066 0.000 1.399 45 F HN 0.660 nan 8.300 nan 0.000 0.509 46 N N -0.747 118.058 118.700 0.175 0.000 2.249 46 N HA 0.136 4.876 4.740 -0.000 0.000 0.296 46 N C 0.279 175.816 175.510 0.045 0.000 1.051 46 N CA 0.008 53.103 53.050 0.075 0.000 0.815 46 N CB 2.165 40.684 38.487 0.054 0.000 1.487 46 N HN 0.746 nan 8.380 nan 0.000 0.475 47 T N 1.080 115.648 114.554 0.023 0.000 2.915 47 T HA -0.036 4.314 4.350 -0.000 0.000 0.269 47 T C 2.047 176.743 174.700 -0.006 0.000 1.071 47 T CA 0.709 62.810 62.100 0.003 0.000 1.132 47 T CB -0.158 68.707 68.868 -0.005 0.000 0.878 47 T HN 0.488 nan 8.240 nan 0.000 0.479 48 L N 0.932 122.156 121.223 0.001 0.000 2.083 48 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 48 L C 2.637 179.512 176.870 0.007 0.000 1.083 48 L CA 1.485 56.327 54.840 0.003 0.000 0.752 48 L CB -0.640 41.427 42.059 0.013 0.000 0.899 48 L HN 0.184 nan 8.230 nan 0.000 0.433 49 D N 0.189 120.593 120.400 0.007 0.000 2.117 49 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 49 D C 2.143 178.412 176.300 -0.051 0.000 0.982 49 D CA 1.484 55.478 54.000 -0.010 0.000 0.828 49 D CB -0.416 40.373 40.800 -0.018 0.000 0.967 49 D HN 0.310 nan 8.370 nan 0.000 0.464 50 G N 0.637 109.404 108.800 -0.056 0.000 2.459 50 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.217 50 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.217 50 G C 1.601 176.475 174.900 -0.043 0.000 1.183 50 G CA 1.191 46.246 45.100 -0.075 0.000 0.776 50 G HN 0.249 nan 8.290 nan 0.000 0.552 51 Q N 0.726 120.514 119.800 -0.021 0.000 2.077 51 Q HA -0.023 4.317 4.340 -0.000 0.000 0.206 51 Q C 2.556 178.567 176.000 0.019 0.000 0.989 51 Q CA 2.496 58.299 55.803 -0.001 0.000 0.853 51 Q CB -1.125 27.603 28.738 -0.017 0.000 0.907 51 Q HN 0.327 nan 8.270 nan 0.000 0.418 52 G N 0.114 108.927 108.800 0.022 0.000 2.418 52 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 52 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 52 G C 1.475 176.408 174.900 0.054 0.000 1.158 52 G CA 0.940 46.070 45.100 0.051 0.000 0.771 52 G HN 0.428 nan 8.290 nan 0.000 0.545 53 I N 0.394 120.972 120.570 0.012 0.000 2.252 53 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 53 I C 2.764 178.893 176.117 0.019 0.000 1.102 53 I CA 1.123 62.425 61.300 0.004 0.000 1.385 53 I CB -0.048 37.866 38.000 -0.143 0.000 1.064 53 I HN 0.109 nan 8.210 nan 0.000 0.414 54 K N 0.213 120.615 120.400 0.004 0.000 2.097 54 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 54 K C 2.129 178.751 176.600 0.037 0.000 1.050 54 K CA 1.343 57.639 56.287 0.016 0.000 0.938 54 K CB -0.167 32.341 32.500 0.013 0.000 0.718 54 K HN 0.326 nan 8.250 nan 0.000 0.442 55 M N 0.489 120.119 119.600 0.050 0.000 2.175 55 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 55 M C 2.248 178.570 176.300 0.037 0.000 1.063 55 M CA 1.062 56.395 55.300 0.053 0.000 1.119 55 M CB -0.250 32.389 32.600 0.066 0.000 1.377 55 M HN 0.090 nan 8.290 nan 0.000 0.415 56 L N 0.842 122.093 121.223 0.046 0.000 2.017 56 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 56 L C 2.095 178.993 176.870 0.046 0.000 1.073 56 L CA 1.843 56.711 54.840 0.046 0.000 0.745 56 L CB -0.486 41.626 42.059 0.087 0.000 0.894 56 L HN 0.199 nan 8.230 nan 0.000 0.432 57 I N -0.356 120.247 120.570 0.055 0.000 2.208 57 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 57 I C 2.573 178.709 176.117 0.030 0.000 1.097 57 I CA 1.288 62.617 61.300 0.048 0.000 1.363 57 I CB -0.595 37.428 38.000 0.039 0.000 1.051 57 I HN 0.378 nan 8.210 nan 0.000 0.413 58 A N 0.345 123.179 122.820 0.025 0.000 1.978 58 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 58 A C 2.405 179.996 177.584 0.010 0.000 1.170 58 A CA 2.144 54.190 52.037 0.016 0.000 0.636 58 A CB -0.805 18.204 19.000 0.017 0.000 0.810 58 A HN 0.542 nan 8.150 nan 0.000 0.448 59 S N -1.937 113.769 115.700 0.010 0.000 2.561 59 S HA 0.334 4.804 4.470 -0.000 0.000 0.225 59 S C 1.392 175.995 174.600 0.005 0.000 0.977 59 S CA 1.239 59.440 58.200 0.001 0.000 0.926 59 S CB -0.259 62.937 63.200 -0.007 0.000 0.769 59 S HN 1.943 nan 8.310 nan 0.000 0.533 60 G N -0.294 108.515 108.800 0.014 0.000 2.184 60 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.206 60 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.206 60 G C -0.068 174.848 174.900 0.027 0.000 0.995 60 G CA -0.142 44.969 45.100 0.018 0.000 0.651 60 G HN 0.631 nan 8.290 nan 0.000 0.511 61 V N 1.594 121.526 119.914 0.030 0.000 2.498 61 V HA 0.639 4.758 4.120 -0.000 0.000 0.279 61 V C 1.022 177.159 176.094 0.071 0.000 1.048 61 V CA 0.521 62.845 62.300 0.040 0.000 0.967 61 V CB 1.476 33.314 31.823 0.025 0.000 0.988 61 V HN 0.368 nan 8.190 nan 0.000 0.473 62 T N 3.752 118.360 114.554 0.090 0.000 2.918 62 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 62 T C 0.002 174.807 174.700 0.175 0.000 1.001 62 T CA -0.148 62.033 62.100 0.134 0.000 1.041 62 T CB 1.050 70.017 68.868 0.166 0.000 1.028 62 T HN 0.995 nan 8.240 nan 0.000 0.511 63 T N 0.237 114.924 114.554 0.222 0.000 2.907 63 T HA 0.855 5.205 4.350 -0.000 0.000 0.292 63 T C -0.779 174.107 174.700 0.310 0.000 1.043 63 T CA -0.830 61.434 62.100 0.274 0.000 1.003 63 T CB 1.687 70.740 68.868 0.308 0.000 1.084 63 T HN 0.883 nan 8.240 nan 0.000 0.483 64 A N 1.585 124.599 122.820 0.323 0.000 2.556 64 A HA 0.857 5.177 4.320 -0.000 0.000 0.294 64 A C -1.347 176.425 177.584 0.313 0.000 1.091 64 A CA -1.038 51.197 52.037 0.329 0.000 0.704 64 A CB 1.345 20.558 19.000 0.355 0.000 1.300 64 A HN 0.923 nan 8.150 nan 0.000 0.406 65 I N 0.946 121.683 120.570 0.279 0.000 2.545 65 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 65 I C -1.127 175.171 176.117 0.302 0.000 1.040 65 I CA -0.382 61.062 61.300 0.240 0.000 1.068 65 I CB 1.982 40.074 38.000 0.154 0.000 1.251 65 I HN 0.484 nan 8.210 nan 0.000 0.424 66 I N 4.714 125.444 120.570 0.266 0.000 2.439 66 I HA 0.362 4.532 4.170 -0.000 0.000 0.285 66 I C -0.427 175.823 176.117 0.221 0.000 1.021 66 I CA -0.260 61.214 61.300 0.289 0.000 1.091 66 I CB 1.924 40.095 38.000 0.285 0.000 1.242 66 I HN 0.446 nan 8.210 nan 0.000 0.439 67 S N 3.106 118.924 115.700 0.197 0.000 2.536 67 S HA 0.594 5.064 4.470 -0.000 0.000 0.287 67 S C 0.744 175.424 174.600 0.133 0.000 1.101 67 S CA -0.312 57.980 58.200 0.153 0.000 0.950 67 S CB 1.833 65.114 63.200 0.135 0.000 1.056 67 S HN 0.798 nan 8.310 nan 0.000 0.481 68 G N 2.728 111.594 108.800 0.110 0.000 2.712 68 G HA2 0.142 4.102 3.960 -0.000 0.000 0.212 68 G HA3 0.142 4.102 3.960 -0.000 0.000 0.212 68 G C 0.635 175.586 174.900 0.086 0.000 1.142 68 G CA 0.132 45.286 45.100 0.091 0.000 0.789 68 G HN 0.603 nan 8.290 nan 0.000 0.535 69 R N -0.775 119.780 120.500 0.092 0.000 2.606 69 R HA 0.707 5.047 4.340 -0.000 0.000 0.249 69 R C -0.488 175.865 176.300 0.089 0.000 1.127 69 R CA -0.613 55.541 56.100 0.089 0.000 1.133 69 R CB 0.871 31.225 30.300 0.091 0.000 1.243 69 R HN 0.027 nan 8.270 nan 0.000 0.558 70 K N 0.374 120.824 120.400 0.084 0.000 2.588 70 K HA 0.264 4.584 4.320 -0.000 0.000 0.250 70 K C -1.897 174.745 176.600 0.070 0.000 0.972 70 K CA -0.316 56.016 56.287 0.076 0.000 0.821 70 K CB 2.131 34.673 32.500 0.070 0.000 1.249 70 K HN 0.559 nan 8.250 nan 0.000 0.442 71 T N 1.607 116.200 114.554 0.065 0.000 2.932 71 T HA 0.475 4.825 4.350 -0.000 0.000 0.318 71 T C 0.482 175.211 174.700 0.049 0.000 1.265 71 T CA 0.162 62.296 62.100 0.057 0.000 1.036 71 T CB 1.547 70.449 68.868 0.056 0.000 1.209 71 T HN 0.585 nan 8.240 nan 0.000 0.484 72 A N 3.441 126.284 122.820 0.039 0.000 2.070 72 A HA 0.104 4.424 4.320 -0.000 0.000 0.220 72 A C 2.064 179.669 177.584 0.035 0.000 1.159 72 A CA 1.359 53.412 52.037 0.028 0.000 0.656 72 A CB -0.826 18.187 19.000 0.021 0.000 0.800 72 A HN 0.859 nan 8.150 nan 0.000 0.453 73 I N -0.729 119.875 120.570 0.056 0.000 2.226 73 I HA -0.217 3.952 4.170 -0.000 0.000 0.245 73 I C 2.274 178.468 176.117 0.128 0.000 1.100 73 I CA 1.145 62.502 61.300 0.096 0.000 1.374 73 I CB -0.345 37.719 38.000 0.107 0.000 1.057 73 I HN 0.157 nan 8.210 nan 0.000 0.413 74 V N 0.554 120.543 119.914 0.124 0.000 2.379 74 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 74 V C 2.467 178.555 176.094 -0.009 0.000 1.044 74 V CA 1.880 64.236 62.300 0.093 0.000 1.036 74 V CB -0.574 31.315 31.823 0.110 0.000 0.664 74 V HN 0.459 nan 8.190 nan 0.000 0.453 75 E N 0.428 120.627 120.200 -0.001 0.000 2.049 75 E HA -0.321 4.029 4.350 -0.000 0.000 0.198 75 E C 2.449 179.017 176.600 -0.054 0.000 1.007 75 E CA 2.039 58.422 56.400 -0.030 0.000 0.809 75 E CB -0.160 29.530 29.700 -0.016 0.000 0.749 75 E HN 0.468 nan 8.360 nan 0.000 0.450 76 R N 0.137 120.613 120.500 -0.041 0.000 2.073 76 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 76 R C 2.527 178.762 176.300 -0.109 0.000 1.134 76 R CA 1.749 57.816 56.100 -0.056 0.000 0.952 76 R CB -0.172 30.111 30.300 -0.028 0.000 0.850 76 R HN -0.026 nan 8.270 nan 0.000 0.433 77 R N 0.646 121.047 120.500 -0.166 0.000 2.081 77 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 77 R C 1.980 178.100 176.300 -0.300 0.000 1.131 77 R CA 1.938 57.832 56.100 -0.343 0.000 0.960 77 R CB -0.752 29.075 30.300 -0.788 0.000 0.856 77 R HN 0.340 nan 8.270 nan 0.000 0.436 78 A N 1.052 123.734 122.820 -0.230 0.000 1.865 78 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 78 A C 2.023 179.524 177.584 -0.138 0.000 1.191 78 A CA 1.981 53.915 52.037 -0.171 0.000 0.623 78 A CB -0.537 18.392 19.000 -0.117 0.000 0.826 78 A HN 0.408 nan 8.150 nan 0.000 0.444 79 K N 0.191 120.521 120.400 -0.117 0.000 2.057 79 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 79 K C 2.341 178.885 176.600 -0.093 0.000 1.049 79 K CA 1.631 57.860 56.287 -0.097 0.000 0.931 79 K CB -0.330 32.123 32.500 -0.080 0.000 0.714 79 K HN 0.675 nan 8.250 nan 0.000 0.440 80 S N 0.973 116.611 115.700 -0.104 0.000 2.474 80 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 80 S C 1.824 176.366 174.600 -0.097 0.000 0.997 80 S CA 0.682 58.827 58.200 -0.092 0.000 0.949 80 S CB -0.253 62.891 63.200 -0.093 0.000 0.766 80 S HN 0.210 nan 8.310 nan 0.000 0.517 81 L N 0.506 121.656 121.223 -0.122 0.000 2.529 81 L HA 0.321 4.661 4.340 -0.000 0.000 0.223 81 L C 1.840 178.662 176.870 -0.080 0.000 1.113 81 L CA 0.426 55.197 54.840 -0.114 0.000 0.861 81 L CB -0.410 41.551 42.059 -0.164 0.000 1.012 81 L HN 0.596 nan 8.230 nan 0.000 0.461 82 G N 0.974 109.728 108.800 -0.076 0.000 2.143 82 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.249 82 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.249 82 G C 0.275 175.141 174.900 -0.056 0.000 0.981 82 G CA -0.332 44.733 45.100 -0.059 0.000 0.665 82 G HN 0.259 nan 8.290 nan 0.000 0.528 83 I N 0.980 121.509 120.570 -0.067 0.000 2.587 83 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 83 I C 1.573 177.641 176.117 -0.081 0.000 1.134 83 I CA 0.217 61.492 61.300 -0.041 0.000 1.410 83 I CB 0.723 38.696 38.000 -0.044 0.000 1.392 83 I HN 0.228 nan 8.210 nan 0.000 0.545 84 E N 4.950 125.093 120.200 -0.095 0.000 2.230 84 E HA -0.006 4.343 4.350 -0.000 0.000 0.192 84 E C -0.096 176.142 176.600 -0.602 0.000 0.987 84 E CA 0.748 56.944 56.400 -0.340 0.000 0.841 84 E CB 0.315 29.783 29.700 -0.386 0.000 0.783 84 E HN 0.552 nan 8.360 nan 0.000 0.481 85 H N -0.105 118.956 119.070 -0.015 0.000 2.744 85 H HA 0.321 4.877 4.556 -0.000 0.000 0.339 85 H C -1.118 174.116 175.328 -0.158 0.000 1.004 85 H CA -0.751 55.239 56.048 -0.097 0.000 1.257 85 H CB 1.765 31.575 29.762 0.079 0.000 1.552 85 H HN -0.049 nan 8.280 nan 0.000 0.522 86 L N 4.186 125.211 121.223 -0.331 0.000 2.376 86 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 86 L C -1.821 174.747 176.870 -0.503 0.000 0.987 86 L CA -0.549 54.143 54.840 -0.248 0.000 0.828 86 L CB 0.730 42.702 42.059 -0.145 0.000 1.249 86 L HN 0.326 nan 8.230 nan 0.000 0.409 87 F N 3.718 123.725 119.950 0.095 0.000 2.460 87 F HA 0.619 5.146 4.527 -0.000 0.000 0.341 87 F C 0.246 176.094 175.800 0.079 0.000 1.130 87 F CA -0.393 57.658 58.000 0.085 0.000 0.962 87 F CB 1.746 40.802 39.000 0.093 0.000 1.171 87 F HN 0.437 nan 8.300 nan 0.000 0.436 88 Q N 0.601 120.520 119.800 0.198 0.000 2.416 88 Q HA 0.567 4.907 4.340 -0.000 0.000 0.279 88 Q C 0.600 176.680 176.000 0.133 0.000 1.101 88 Q CA -0.753 55.136 55.803 0.144 0.000 0.830 88 Q CB 2.220 31.014 28.738 0.094 0.000 1.402 88 Q HN 0.934 nan 8.270 nan 0.000 0.445 89 G N 1.585 110.450 108.800 0.109 0.000 2.283 89 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 89 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 89 G C -0.356 174.599 174.900 0.092 0.000 1.029 89 G CA 0.211 45.366 45.100 0.092 0.000 0.840 89 G HN 0.233 nan 8.290 nan 0.000 0.505 90 R N 0.108 120.671 120.500 0.105 0.000 2.371 90 R HA 0.328 4.668 4.340 -0.000 0.000 0.312 90 R C 1.016 177.358 176.300 0.070 0.000 0.980 90 R CA -0.410 55.743 56.100 0.088 0.000 0.867 90 R CB 1.290 31.654 30.300 0.106 0.000 1.163 90 R HN 0.507 nan 8.270 nan 0.000 0.492 91 E N 0.912 121.142 120.200 0.050 0.000 2.340 91 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 91 E C -0.358 176.255 176.600 0.021 0.000 0.996 91 E CA 0.447 56.871 56.400 0.040 0.000 0.869 91 E CB 0.088 29.808 29.700 0.033 0.000 0.835 91 E HN 0.399 nan 8.360 nan 0.000 0.493 92 D N 2.162 122.570 120.400 0.012 0.000 2.517 92 D HA 0.119 4.759 4.640 -0.000 0.000 0.220 92 D C 0.485 176.773 176.300 -0.020 0.000 1.158 92 D CA -0.319 53.677 54.000 -0.007 0.000 0.992 92 D CB 0.912 41.707 40.800 -0.008 0.000 1.058 92 D HN -0.026 nan 8.370 nan 0.000 0.516 93 K N 0.326 120.713 120.400 -0.022 0.000 2.148 93 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 93 K C 1.581 178.143 176.600 -0.063 0.000 1.050 93 K CA 0.225 56.496 56.287 -0.027 0.000 0.942 93 K CB 0.027 32.520 32.500 -0.012 0.000 0.724 93 K HN 0.193 nan 8.250 nan 0.000 0.446 94 L N 1.212 122.392 121.223 -0.072 0.000 2.046 94 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 94 L C 2.070 178.920 176.870 -0.034 0.000 1.077 94 L CA 1.398 56.202 54.840 -0.059 0.000 0.747 94 L CB -0.333 41.689 42.059 -0.061 0.000 0.896 94 L HN -0.130 nan 8.230 nan 0.000 0.432 95 V N -1.386 118.503 119.914 -0.042 0.000 2.295 95 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 95 V C 2.502 178.536 176.094 -0.099 0.000 1.049 95 V CA 1.691 63.962 62.300 -0.048 0.000 1.024 95 V CB -0.561 31.240 31.823 -0.037 0.000 0.648 95 V HN 0.305 nan 8.190 nan 0.000 0.447 96 V N -0.251 119.576 119.914 -0.145 0.000 2.287 96 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 96 V C 2.394 178.288 176.094 -0.334 0.000 1.053 96 V CA 2.311 64.419 62.300 -0.320 0.000 1.027 96 V CB -0.634 30.980 31.823 -0.350 0.000 0.646 96 V HN 0.529 nan 8.190 nan 0.000 0.447 97 L N 0.303 121.428 121.223 -0.163 0.000 2.046 97 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 97 L C 2.068 178.908 176.870 -0.049 0.000 1.077 97 L CA 2.110 56.905 54.840 -0.074 0.000 0.747 97 L CB -0.898 41.175 42.059 0.023 0.000 0.896 97 L HN 0.295 nan 8.230 nan 0.000 0.432 98 D N -0.353 120.030 120.400 -0.029 0.000 2.144 98 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 98 D C 2.175 178.431 176.300 -0.074 0.000 0.984 98 D CA 1.126 55.104 54.000 -0.036 0.000 0.834 98 D CB -0.045 40.749 40.800 -0.011 0.000 0.955 98 D HN 0.354 nan 8.370 nan 0.000 0.465 99 K N -0.118 120.225 120.400 -0.095 0.000 2.097 99 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 99 K C 1.988 178.545 176.600 -0.072 0.000 1.049 99 K CA 0.453 56.690 56.287 -0.083 0.000 0.933 99 K CB -0.086 32.349 32.500 -0.108 0.000 0.717 99 K HN 0.025 nan 8.250 nan 0.000 0.442 100 L N 1.185 122.338 121.223 -0.117 0.000 2.072 100 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 100 L C 1.760 178.591 176.870 -0.066 0.000 1.079 100 L CA 1.466 56.263 54.840 -0.072 0.000 0.752 100 L CB -0.294 41.713 42.059 -0.086 0.000 0.906 100 L HN 0.141 nan 8.230 nan 0.000 0.436 101 L N -0.551 120.631 121.223 -0.067 0.000 2.131 101 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 101 L C 2.653 179.480 176.870 -0.072 0.000 1.092 101 L CA 1.050 55.846 54.840 -0.074 0.000 0.759 101 L CB -1.176 40.816 42.059 -0.112 0.000 0.903 101 L HN 0.394 nan 8.230 nan 0.000 0.435 102 A N 0.210 122.991 122.820 -0.065 0.000 1.858 102 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 102 A C 2.288 179.857 177.584 -0.025 0.000 1.190 102 A CA 1.745 53.754 52.037 -0.047 0.000 0.617 102 A CB -0.589 18.387 19.000 -0.039 0.000 0.827 102 A HN 0.446 nan 8.150 nan 0.000 0.443 103 E N -0.501 119.691 120.200 -0.013 0.000 2.209 103 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 103 E C 1.549 178.147 176.600 -0.002 0.000 0.993 103 E CA 1.058 57.463 56.400 0.009 0.000 0.819 103 E CB -0.107 29.617 29.700 0.040 0.000 0.745 103 E HN 0.642 nan 8.360 nan 0.000 0.477 104 L N -0.395 120.811 121.223 -0.028 0.000 2.609 104 L HA 0.121 4.461 4.340 -0.000 0.000 0.230 104 L C 0.265 177.124 176.870 -0.019 0.000 1.087 104 L CA 0.062 54.887 54.840 -0.025 0.000 0.874 104 L CB 0.307 42.334 42.059 -0.053 0.000 1.114 104 L HN 0.042 nan 8.230 nan 0.000 0.488 105 Q N 0.943 120.726 119.800 -0.029 0.000 2.464 105 Q HA -0.166 4.174 4.340 -0.000 0.000 0.304 105 Q C -0.844 175.135 176.000 -0.035 0.000 1.401 105 Q CA 0.411 56.195 55.803 -0.033 0.000 0.806 105 Q CB -1.904 26.822 28.738 -0.019 0.000 1.134 105 Q HN 0.427 nan 8.270 nan 0.000 0.411 106 L N -0.995 120.199 121.223 -0.048 0.000 2.301 106 L HA 0.888 5.228 4.340 -0.000 0.000 0.264 106 L C 0.881 177.703 176.870 -0.081 0.000 1.016 106 L CA -0.914 53.901 54.840 -0.043 0.000 0.821 106 L CB 1.640 43.688 42.059 -0.020 0.000 1.346 106 L HN 0.154 nan 8.230 nan 0.000 0.429 107 G N -1.358 107.402 108.800 -0.066 0.000 2.491 107 G HA2 0.340 4.300 3.960 -0.000 0.000 0.327 107 G HA3 0.340 4.300 3.960 -0.000 0.000 0.327 107 G C -0.125 174.757 174.900 -0.030 0.000 1.189 107 G CA -0.189 44.844 45.100 -0.110 0.000 0.956 107 G HN 0.463 nan 8.290 nan 0.000 0.491 108 Y N 0.417 120.717 120.300 0.000 0.000 2.151 108 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 108 Y C 2.967 178.876 175.900 0.016 0.000 1.166 108 Y CA 1.744 59.849 58.100 0.008 0.000 1.163 108 Y CB -0.051 38.412 38.460 0.006 0.000 0.974 108 Y HN 0.661 nan 8.280 nan 0.000 0.511 109 E N 0.656 120.960 120.200 0.172 0.000 2.401 109 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 109 E C 0.987 177.625 176.600 0.063 0.000 1.023 109 E CA 1.278 57.733 56.400 0.092 0.000 0.859 109 E CB -0.449 29.283 29.700 0.053 0.000 0.780 109 E HN 0.604 nan 8.360 nan 0.000 0.523 110 Q N 0.521 120.361 119.800 0.066 0.000 2.360 110 Q HA 0.178 4.518 4.340 -0.000 0.000 0.202 110 Q C -0.260 175.776 176.000 0.059 0.000 0.915 110 Q CA -0.073 55.756 55.803 0.043 0.000 0.943 110 Q CB 1.161 29.914 28.738 0.025 0.000 1.064 110 Q HN 0.056 nan 8.270 nan 0.000 0.511 111 V N 0.762 120.735 119.914 0.098 0.000 2.459 111 V HA 0.633 4.753 4.120 -0.000 0.000 0.295 111 V C -0.250 175.923 176.094 0.132 0.000 1.029 111 V CA -0.906 61.466 62.300 0.120 0.000 0.874 111 V CB 1.456 33.380 31.823 0.168 0.000 0.985 111 V HN 0.112 nan 8.190 nan 0.000 0.438 112 A N 4.237 127.133 122.820 0.128 0.000 2.312 112 A HA 0.845 5.165 4.320 -0.000 0.000 0.328 112 A C -1.380 176.395 177.584 0.318 0.000 1.158 112 A CA -0.523 51.636 52.037 0.203 0.000 0.821 112 A CB 0.997 20.029 19.000 0.053 0.000 1.170 112 A HN 0.909 nan 8.150 nan 0.000 0.490 113 Y N 1.332 121.755 120.300 0.206 0.000 2.433 113 Y HA 0.538 5.088 4.550 -0.000 0.000 0.337 113 Y C -1.491 174.259 175.900 -0.249 0.000 1.026 113 Y CA -0.832 57.255 58.100 -0.021 0.000 1.037 113 Y CB 1.835 40.277 38.460 -0.030 0.000 1.245 113 Y HN 0.648 nan 8.280 nan 0.000 0.443 114 L N 6.101 126.792 121.223 -0.887 0.000 2.298 114 L HA 0.871 5.211 4.340 -0.000 0.000 0.284 114 L C -0.302 176.313 176.870 -0.424 0.000 1.013 114 L CA 0.047 54.405 54.840 -0.804 0.000 0.824 114 L CB 0.925 42.143 42.059 -1.402 0.000 1.221 114 L HN 0.754 nan 8.230 nan 0.000 0.418 115 G N 2.542 111.325 108.800 -0.029 0.000 2.818 115 G HA2 0.501 4.461 3.960 -0.000 0.000 0.286 115 G HA3 0.501 4.461 3.960 -0.000 0.000 0.286 115 G C -0.548 174.389 174.900 0.062 0.000 1.364 115 G CA 0.135 45.318 45.100 0.139 0.000 0.938 115 G HN 0.594 nan 8.290 nan 0.000 0.490 116 D N -1.786 118.661 120.400 0.078 0.000 2.490 116 D HA 0.147 4.787 4.640 -0.000 0.000 0.246 116 D C -0.623 175.714 176.300 0.061 0.000 1.196 116 D CA 0.121 54.153 54.000 0.055 0.000 0.812 116 D CB 1.197 42.023 40.800 0.043 0.000 1.191 116 D HN 0.247 nan 8.370 nan 0.000 0.531 117 D N -0.399 120.043 120.400 0.071 0.000 2.643 117 D HA 0.298 4.938 4.640 -0.000 0.000 0.283 117 D C 1.483 177.818 176.300 0.059 0.000 1.242 117 D CA -0.638 53.401 54.000 0.064 0.000 0.863 117 D CB 1.515 42.348 40.800 0.055 0.000 1.382 117 D HN -0.160 nan 8.370 nan 0.000 0.444 118 L N 0.668 121.924 121.223 0.055 0.000 2.021 118 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 118 L C -0.760 176.120 176.870 0.016 0.000 1.074 118 L CA 1.568 56.436 54.840 0.045 0.000 0.760 118 L CB -1.401 40.678 42.059 0.033 0.000 0.889 118 L HN 0.390 nan 8.230 nan 0.000 0.433 119 P HA -0.147 nan 4.420 nan 0.000 0.223 119 P C 0.691 177.983 177.300 -0.014 0.000 1.144 119 P CA 1.272 64.376 63.100 0.007 0.000 0.783 119 P CB -0.056 31.663 31.700 0.031 0.000 0.771 120 D N -1.565 118.835 120.400 -0.001 0.000 2.333 120 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 120 D C 1.737 177.929 176.300 -0.181 0.000 0.984 120 D CA 0.304 54.270 54.000 -0.057 0.000 0.873 120 D CB -0.219 40.656 40.800 0.125 0.000 0.935 120 D HN 0.098 nan 8.370 nan 0.000 0.521 121 L N 1.559 122.719 121.223 -0.105 0.000 2.056 121 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 121 L C -0.971 175.792 176.870 -0.178 0.000 1.078 121 L CA 1.864 56.631 54.840 -0.121 0.000 0.749 121 L CB -1.332 40.691 42.059 -0.059 0.000 0.901 121 L HN -0.100 nan 8.230 nan 0.000 0.433 122 P HA -0.124 nan 4.420 nan 0.000 0.218 122 P C 2.067 179.215 177.300 -0.253 0.000 1.148 122 P CA 1.208 64.201 63.100 -0.177 0.000 0.822 122 P CB 0.053 31.672 31.700 -0.135 0.000 0.784 123 V N -0.637 119.075 119.914 -0.337 0.000 2.346 123 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 123 V C 2.345 178.189 176.094 -0.417 0.000 1.037 123 V CA 1.321 63.355 62.300 -0.443 0.000 1.029 123 V CB -0.965 30.431 31.823 -0.712 0.000 0.663 123 V HN 0.024 nan 8.190 nan 0.000 0.454 124 I N -0.206 120.115 120.570 -0.414 0.000 2.194 124 I HA -0.271 3.899 4.170 -0.000 0.000 0.246 124 I C 2.729 178.693 176.117 -0.255 0.000 1.093 124 I CA 1.489 62.631 61.300 -0.263 0.000 1.355 124 I CB -0.383 37.502 38.000 -0.191 0.000 1.046 124 I HN 0.245 nan 8.210 nan 0.000 0.413 125 R N 0.430 120.782 120.500 -0.247 0.000 2.152 125 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 125 R C 2.215 178.414 176.300 -0.169 0.000 1.117 125 R CA 1.133 57.110 56.100 -0.205 0.000 0.981 125 R CB -0.428 29.769 30.300 -0.171 0.000 0.870 125 R HN 0.462 nan 8.270 nan 0.000 0.451 126 R N 0.341 120.683 120.500 -0.263 0.000 2.175 126 R HA 0.061 4.401 4.340 -0.000 0.000 0.202 126 R C 1.128 177.241 176.300 -0.312 0.000 1.018 126 R CA 0.233 56.090 56.100 -0.403 0.000 1.029 126 R CB 0.142 29.959 30.300 -0.806 0.000 0.959 126 R HN 0.048 nan 8.270 nan 0.000 0.480 127 V N -1.926 117.891 119.914 -0.161 0.000 3.441 127 V HA 0.306 4.426 4.120 -0.000 0.000 0.300 127 V C 1.375 177.551 176.094 0.138 0.000 1.091 127 V CA 0.111 62.429 62.300 0.030 0.000 1.099 127 V CB 0.843 32.722 31.823 0.093 0.000 1.138 127 V HN 0.236 nan 8.190 nan 0.000 0.471 128 G N 0.453 109.328 108.800 0.126 0.000 2.403 128 G HA2 0.022 3.982 3.960 -0.000 0.000 0.216 128 G HA3 0.022 3.982 3.960 -0.000 0.000 0.216 128 G C 0.454 175.379 174.900 0.042 0.000 1.154 128 G CA 1.002 46.138 45.100 0.059 0.000 0.784 128 G HN 0.820 nan 8.290 nan 0.000 0.538 129 L N 1.391 122.706 121.223 0.153 0.000 2.462 129 L HA 0.685 5.024 4.340 -0.000 0.000 0.255 129 L C 0.094 177.178 176.870 0.356 0.000 1.076 129 L CA -0.766 54.210 54.840 0.225 0.000 0.920 129 L CB 1.044 43.164 42.059 0.102 0.000 1.214 129 L HN -0.028 nan 8.230 nan 0.000 0.472 130 G N 5.475 114.565 108.800 0.483 0.000 2.356 130 G HA2 0.548 4.508 3.960 -0.000 0.000 0.312 130 G HA3 0.548 4.508 3.960 -0.000 0.000 0.312 130 G C -0.404 174.569 174.900 0.121 0.000 1.096 130 G CA -0.523 44.680 45.100 0.172 0.000 0.950 130 G HN 0.398 nan 8.290 nan 0.000 0.428 131 M N 1.389 121.086 119.600 0.162 0.000 2.664 131 M HA 0.664 5.144 4.480 -0.000 0.000 0.314 131 M C -0.023 176.292 176.300 0.024 0.000 1.200 131 M CA -0.877 54.487 55.300 0.107 0.000 0.916 131 M CB 2.200 34.921 32.600 0.202 0.000 1.717 131 M HN 0.486 nan 8.290 nan 0.000 0.470 132 A N 1.559 124.391 122.820 0.021 0.000 2.337 132 A HA 0.779 5.099 4.320 -0.000 0.000 0.331 132 A C -0.107 177.481 177.584 0.008 0.000 1.137 132 A CA -0.737 51.306 52.037 0.009 0.000 0.807 132 A CB 0.983 19.992 19.000 0.015 0.000 1.250 132 A HN 0.750 nan 8.150 nan 0.000 0.468 133 V N -0.642 119.273 119.914 0.001 0.000 3.133 133 V HA 0.571 4.691 4.120 -0.000 0.000 0.305 133 V C 1.420 177.529 176.094 0.025 0.000 1.084 133 V CA 0.202 62.510 62.300 0.013 0.000 1.089 133 V CB 0.459 32.288 31.823 0.009 0.000 1.073 133 V HN 1.416 nan 8.190 nan 0.000 0.477 134 A N 1.993 124.831 122.820 0.029 0.000 2.019 134 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 134 A C 1.704 179.303 177.584 0.026 0.000 1.164 134 A CA 1.697 53.751 52.037 0.028 0.000 0.644 134 A CB -0.925 18.092 19.000 0.029 0.000 0.805 134 A HN 1.067 nan 8.150 nan 0.000 0.449 135 N N 0.180 118.895 118.700 0.025 0.000 2.322 135 N HA 0.251 4.991 4.740 -0.000 0.000 0.194 135 N C 0.543 176.070 175.510 0.028 0.000 1.126 135 N CA 0.637 53.701 53.050 0.024 0.000 0.845 135 N CB -0.287 38.212 38.487 0.020 0.000 0.976 135 N HN 0.359 nan 8.380 nan 0.000 0.475 136 A N 0.894 123.733 122.820 0.032 0.000 2.406 136 A HA 0.536 4.856 4.320 -0.000 0.000 0.243 136 A C 0.656 178.269 177.584 0.048 0.000 1.082 136 A CA -0.151 51.910 52.037 0.040 0.000 0.786 136 A CB -0.023 19.000 19.000 0.039 0.000 1.029 136 A HN 0.433 nan 8.150 nan 0.000 0.495 137 A N 1.076 123.933 122.820 0.061 0.000 2.540 137 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 137 A C 1.637 179.283 177.584 0.103 0.000 1.061 137 A CA 0.646 52.730 52.037 0.078 0.000 0.758 137 A CB -0.195 18.860 19.000 0.091 0.000 0.991 137 A HN 1.634 nan 8.150 nan 0.000 0.502 138 S N 1.583 117.347 115.700 0.105 0.000 2.387 138 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 138 S C 1.595 176.298 174.600 0.171 0.000 1.035 138 S CA 2.171 60.438 58.200 0.112 0.000 1.014 138 S CB -0.536 62.724 63.200 0.100 0.000 0.836 138 S HN 0.771 nan 8.310 nan 0.000 0.466 139 F N 1.675 121.659 119.950 0.058 0.000 2.171 139 F HA -0.016 4.511 4.527 -0.000 0.000 0.300 139 F C 2.170 178.073 175.800 0.173 0.000 1.090 139 F CA 1.196 59.269 58.000 0.121 0.000 1.293 139 F CB -0.514 38.531 39.000 0.075 0.000 1.013 139 F HN 0.069 nan 8.300 nan 0.000 0.486 140 V N 0.484 120.506 119.914 0.179 0.000 2.358 140 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 140 V C 2.429 178.532 176.094 0.014 0.000 1.047 140 V CA 1.939 64.280 62.300 0.069 0.000 1.035 140 V CB -0.588 31.279 31.823 0.074 0.000 0.658 140 V HN 0.233 nan 8.190 nan 0.000 0.452 141 R N 0.075 120.587 120.500 0.021 0.000 2.081 141 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 141 R C 2.266 178.527 176.300 -0.064 0.000 1.131 141 R CA 1.752 57.846 56.100 -0.009 0.000 0.960 141 R CB -0.367 29.938 30.300 0.007 0.000 0.856 141 R HN 0.600 nan 8.270 nan 0.000 0.436 142 E N -0.342 119.794 120.200 -0.107 0.000 2.153 142 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 142 E C 1.288 177.635 176.600 -0.422 0.000 0.988 142 E CA 1.195 57.438 56.400 -0.260 0.000 0.811 142 E CB -0.019 29.482 29.700 -0.331 0.000 0.746 142 E HN 0.549 nan 8.360 nan 0.000 0.466 143 H N -0.778 118.136 119.070 -0.261 0.000 2.551 143 H HA 0.304 4.860 4.556 -0.000 0.000 0.271 143 H C 0.144 175.326 175.328 -0.243 0.000 0.984 143 H CA 0.127 56.011 56.048 -0.274 0.000 1.164 143 H CB 0.571 30.105 29.762 -0.380 0.000 1.437 143 H HN 0.048 nan 8.280 nan 0.000 0.550 144 A N -0.364 122.380 122.820 -0.126 0.000 2.287 144 A HA 0.158 4.478 4.320 -0.000 0.000 0.273 144 A C 0.308 177.796 177.584 -0.159 0.000 1.091 144 A CA -0.399 51.526 52.037 -0.186 0.000 0.817 144 A CB 0.346 19.297 19.000 -0.081 0.000 1.069 144 A HN 0.569 nan 8.150 nan 0.000 0.492 145 H N -0.019 119.057 119.070 0.010 0.000 2.495 145 H HA 0.277 4.833 4.556 -0.000 0.000 0.287 145 H C 1.072 176.409 175.328 0.015 0.000 1.033 145 H CA 0.819 56.872 56.048 0.008 0.000 1.307 145 H CB 0.309 30.083 29.762 0.020 0.000 1.401 145 H HN 0.784 nan 8.280 nan 0.000 0.555 146 G N -0.388 108.482 108.800 0.117 0.000 2.646 146 G HA2 0.517 4.477 3.960 -0.000 0.000 0.291 146 G HA3 0.517 4.477 3.960 -0.000 0.000 0.291 146 G C -1.720 173.222 174.900 0.070 0.000 1.445 146 G CA -0.797 44.358 45.100 0.092 0.000 0.814 146 G HN 0.066 nan 8.290 nan 0.000 0.495 147 I N 1.478 122.084 120.570 0.061 0.000 2.478 147 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 147 I C 0.682 176.836 176.117 0.063 0.000 1.042 147 I CA -0.831 60.499 61.300 0.051 0.000 1.067 147 I CB 2.396 40.415 38.000 0.030 0.000 1.233 147 I HN 0.663 nan 8.210 nan 0.000 0.431 148 T N 1.290 115.887 114.554 0.072 0.000 2.900 148 T HA 0.126 4.476 4.350 -0.000 0.000 0.307 148 T C 0.993 175.728 174.700 0.058 0.000 1.065 148 T CA -0.360 61.789 62.100 0.081 0.000 1.105 148 T CB 1.468 70.392 68.868 0.093 0.000 0.979 148 T HN 0.728 nan 8.240 nan 0.000 0.544 149 R N 1.762 122.297 120.500 0.057 0.000 2.073 149 R HA 0.206 4.546 4.340 -0.000 0.000 0.229 149 R C 1.068 177.394 176.300 0.042 0.000 1.120 149 R CA 1.125 57.251 56.100 0.044 0.000 0.967 149 R CB -0.867 29.457 30.300 0.041 0.000 0.862 149 R HN 0.890 nan 8.270 nan 0.000 0.436 150 A N 0.969 123.819 122.820 0.050 0.000 2.351 150 A HA 0.257 4.577 4.320 -0.000 0.000 0.257 150 A C -0.661 176.948 177.584 0.042 0.000 1.087 150 A CA -0.436 51.628 52.037 0.045 0.000 0.798 150 A CB 0.366 19.398 19.000 0.052 0.000 1.033 150 A HN 0.495 nan 8.150 nan 0.000 0.488 151 Q N 0.342 120.163 119.800 0.035 0.000 2.227 151 Q HA 0.435 4.775 4.340 -0.000 0.000 0.245 151 Q C 0.668 176.688 176.000 0.033 0.000 0.926 151 Q CA -0.220 55.602 55.803 0.031 0.000 0.895 151 Q CB 1.078 29.830 28.738 0.024 0.000 1.230 151 Q HN 0.933 nan 8.270 nan 0.000 0.450 152 G N -0.110 108.708 108.800 0.030 0.000 2.257 152 G HA2 0.190 4.150 3.960 -0.000 0.000 0.235 152 G HA3 0.190 4.150 3.960 -0.000 0.000 0.235 152 G C 0.953 175.871 174.900 0.030 0.000 1.225 152 G CA 0.321 45.440 45.100 0.032 0.000 0.878 152 G HN 0.897 nan 8.290 nan 0.000 0.505 153 G N 1.366 110.189 108.800 0.038 0.000 2.189 153 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.267 153 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.267 153 G C 0.509 175.427 174.900 0.030 0.000 0.975 153 G CA 0.817 45.936 45.100 0.033 0.000 0.644 153 G HN 0.817 nan 8.290 nan 0.000 0.537 154 E N -1.102 119.118 120.200 0.033 0.000 3.029 154 E HA 0.449 4.799 4.350 -0.000 0.000 0.196 154 E C 1.257 177.878 176.600 0.035 0.000 0.973 154 E CA 0.246 56.664 56.400 0.029 0.000 1.242 154 E CB 0.566 30.280 29.700 0.024 0.000 1.056 154 E HN 1.271 nan 8.360 nan 0.000 0.469 155 G N 0.863 109.690 108.800 0.044 0.000 2.168 155 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.197 155 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.197 155 G C 1.044 175.989 174.900 0.076 0.000 0.997 155 G CA 0.111 45.243 45.100 0.054 0.000 0.658 155 G HN 0.381 nan 8.290 nan 0.000 0.513 156 A N 0.598 123.463 122.820 0.075 0.000 1.877 156 A HA 0.379 4.699 4.320 -0.000 0.000 0.216 156 A C 2.851 180.529 177.584 0.156 0.000 1.186 156 A CA 2.884 54.979 52.037 0.096 0.000 0.620 156 A CB -0.939 18.099 19.000 0.062 0.000 0.822 156 A HN 1.805 nan 8.150 nan 0.000 0.443 157 A N -0.014 122.898 122.820 0.154 0.000 1.883 157 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 157 A C 2.184 179.951 177.584 0.304 0.000 1.186 157 A CA 2.414 54.616 52.037 0.275 0.000 0.624 157 A CB -0.505 18.555 19.000 0.100 0.000 0.822 157 A HN 0.513 nan 8.150 nan 0.000 0.444 158 R N 0.345 120.946 120.500 0.168 0.000 2.083 158 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 158 R C 2.059 178.453 176.300 0.157 0.000 1.137 158 R CA 2.302 58.484 56.100 0.138 0.000 0.951 158 R CB -0.748 29.602 30.300 0.083 0.000 0.851 158 R HN 0.694 nan 8.270 nan 0.000 0.434 159 E N -1.070 119.225 120.200 0.158 0.000 2.058 159 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 159 E C 1.757 178.475 176.600 0.198 0.000 0.997 159 E CA 1.508 57.997 56.400 0.149 0.000 0.801 159 E CB -0.344 29.436 29.700 0.133 0.000 0.746 159 E HN 0.420 nan 8.360 nan 0.000 0.450 160 F N 0.974 120.977 119.950 0.088 0.000 2.095 160 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 160 F C 2.283 178.134 175.800 0.084 0.000 1.104 160 F CA 1.584 59.633 58.000 0.081 0.000 1.232 160 F CB -0.564 38.497 39.000 0.102 0.000 0.987 160 F HN 0.168 nan 8.300 nan 0.000 0.475 161 C N 0.867 120.292 119.300 0.207 0.000 2.413 161 C HA -0.182 4.278 4.460 -0.000 0.000 0.276 161 C C 2.704 177.683 174.990 -0.019 0.000 1.236 161 C CA 1.469 60.528 59.018 0.068 0.000 1.735 161 C CB -1.211 26.631 27.740 0.171 0.000 2.031 161 C HN 0.530 nan 8.230 nan 0.000 0.474 162 E N 0.293 120.508 120.200 0.025 0.000 2.106 162 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 162 E C 2.008 178.589 176.600 -0.032 0.000 0.984 162 E CA 0.836 57.235 56.400 -0.001 0.000 0.806 162 E CB -0.343 29.379 29.700 0.036 0.000 0.750 162 E HN 0.523 nan 8.360 nan 0.000 0.458 163 L N 1.399 122.602 121.223 -0.033 0.000 2.013 163 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 163 L C 2.095 178.901 176.870 -0.107 0.000 1.073 163 L CA 1.622 56.428 54.840 -0.056 0.000 0.753 163 L CB -0.278 41.749 42.059 -0.054 0.000 0.890 163 L HN 0.084 nan 8.230 nan 0.000 0.432 164 I N -1.314 119.146 120.570 -0.184 0.000 2.202 164 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 164 I C 2.379 178.429 176.117 -0.111 0.000 1.091 164 I CA 1.270 62.458 61.300 -0.187 0.000 1.368 164 I CB -0.295 37.540 38.000 -0.274 0.000 1.058 164 I HN 0.260 nan 8.210 nan 0.000 0.410 165 L N -0.165 121.003 121.223 -0.092 0.000 2.046 165 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 165 L C 2.753 179.582 176.870 -0.069 0.000 1.077 165 L CA 1.615 56.411 54.840 -0.073 0.000 0.747 165 L CB -0.583 41.431 42.059 -0.075 0.000 0.896 165 L HN 0.254 nan 8.230 nan 0.000 0.432 166 S N -0.351 115.310 115.700 -0.065 0.000 2.383 166 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 166 S C 2.091 176.667 174.600 -0.041 0.000 1.026 166 S CA 1.115 59.285 58.200 -0.049 0.000 0.981 166 S CB -0.093 63.088 63.200 -0.031 0.000 0.818 166 S HN 0.417 nan 8.310 nan 0.000 0.472 167 A N 0.575 123.366 122.820 -0.048 0.000 2.015 167 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 167 A C 1.988 179.548 177.584 -0.039 0.000 1.163 167 A CA 1.127 53.138 52.037 -0.043 0.000 0.646 167 A CB -0.407 18.561 19.000 -0.054 0.000 0.806 167 A HN 0.722 nan 8.150 nan 0.000 0.448 168 Q N -1.354 118.420 119.800 -0.044 0.000 2.280 168 Q HA 0.265 4.605 4.340 -0.000 0.000 0.201 168 Q C 0.902 176.884 176.000 -0.031 0.000 0.890 168 Q CA 0.223 56.004 55.803 -0.037 0.000 0.947 168 Q CB 0.224 28.938 28.738 -0.040 0.000 1.081 168 Q HN 0.800 nan 8.270 nan 0.000 0.502 169 G N 1.915 110.697 108.800 -0.031 0.000 2.179 169 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 169 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 169 G C 0.473 175.355 174.900 -0.031 0.000 1.010 169 G CA 0.511 45.595 45.100 -0.027 0.000 0.736 169 G HN 0.332 nan 8.290 nan 0.000 0.513 170 N N -0.846 117.828 118.700 -0.043 0.000 2.220 170 N HA 0.152 4.892 4.740 -0.000 0.000 0.195 170 N C 1.959 177.423 175.510 -0.076 0.000 1.123 170 N CA 0.456 53.477 53.050 -0.047 0.000 0.874 170 N CB 0.192 38.654 38.487 -0.040 0.000 0.995 170 N HN 0.417 nan 8.380 nan 0.000 0.498 171 L N 1.836 122.997 121.223 -0.105 0.000 2.109 171 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 171 L C 2.222 178.939 176.870 -0.256 0.000 1.086 171 L CA 1.694 56.408 54.840 -0.210 0.000 0.760 171 L CB -0.361 41.575 42.059 -0.205 0.000 0.910 171 L HN 0.123 nan 8.230 nan 0.000 0.437 172 E N -0.407 119.731 120.200 -0.103 0.000 2.085 172 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 172 E C 2.014 178.619 176.600 0.007 0.000 0.994 172 E CA 1.293 57.686 56.400 -0.011 0.000 0.801 172 E CB -0.156 29.555 29.700 0.018 0.000 0.743 172 E HN 0.602 nan 8.360 nan 0.000 0.453 173 A N 1.011 123.820 122.820 -0.020 0.000 1.929 173 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 173 A C 2.382 179.965 177.584 -0.003 0.000 1.176 173 A CA 1.436 53.469 52.037 -0.007 0.000 0.628 173 A CB -0.626 18.365 19.000 -0.016 0.000 0.816 173 A HN 0.419 nan 8.150 nan 0.000 0.444 174 A N -0.607 122.193 122.820 -0.033 0.000 1.908 174 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 174 A C 1.937 179.608 177.584 0.144 0.000 1.181 174 A CA 1.810 53.850 52.037 0.006 0.000 0.627 174 A CB -0.956 18.007 19.000 -0.062 0.000 0.818 174 A HN 0.765 nan 8.150 nan 0.000 0.445 175 H N -1.254 117.886 119.070 0.116 0.000 2.436 175 H HA -0.007 4.549 4.556 -0.000 0.000 0.294 175 H C 2.473 177.878 175.328 0.129 0.000 1.048 175 H CA 0.720 56.870 56.048 0.170 0.000 1.353 175 H CB 0.190 30.013 29.762 0.103 0.000 1.414 175 H HN 0.493 nan 8.280 nan 0.000 0.536 176 S N 0.232 116.032 115.700 0.168 0.000 2.400 176 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 176 S C 2.367 176.965 174.600 -0.002 0.000 1.025 176 S CA 0.872 59.117 58.200 0.076 0.000 0.993 176 S CB -0.215 63.009 63.200 0.039 0.000 0.808 176 S HN 0.163 nan 8.310 nan 0.000 0.478 177 V N 0.317 120.170 119.914 -0.102 0.000 2.380 177 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 177 V C 1.548 177.431 176.094 -0.353 0.000 1.063 177 V CA 1.708 63.826 62.300 -0.303 0.000 1.055 177 V CB -0.802 30.688 31.823 -0.555 0.000 0.657 177 V HN 0.590 nan 8.190 nan 0.000 0.455 178 Y N -1.619 118.704 120.300 0.038 0.000 2.457 178 Y HA 0.314 4.864 4.550 -0.000 0.000 0.263 178 Y C 1.749 177.649 175.900 -0.000 0.000 1.164 178 Y CA 0.157 58.266 58.100 0.015 0.000 1.274 178 Y CB -0.029 38.439 38.460 0.015 0.000 1.097 178 Y HN 0.142 nan 8.280 nan 0.000 0.523 179 L N -0.676 120.610 121.223 0.106 0.000 2.556 179 L HA 0.137 4.477 4.340 -0.000 0.000 0.226 179 L C 0.604 177.494 176.870 0.032 0.000 1.089 179 L CA 0.158 55.035 54.840 0.061 0.000 0.864 179 L CB 0.128 42.223 42.059 0.059 0.000 1.067 179 L HN 0.086 nan 8.230 nan 0.000 0.477 180 E N 0.292 120.502 120.200 0.017 0.000 2.418 180 E HA 0.108 4.458 4.350 -0.000 0.000 0.261 180 E C 0.574 177.189 176.600 0.024 0.000 1.070 180 E CA 0.162 56.569 56.400 0.012 0.000 0.931 180 E CB 0.817 30.512 29.700 -0.009 0.000 0.954 180 E HN 0.199 nan 8.360 nan 0.000 0.439 181 G N 0.954 109.783 108.800 0.049 0.000 2.468 181 G HA2 0.132 4.092 3.960 -0.000 0.000 0.264 181 G HA3 0.132 4.092 3.960 -0.000 0.000 0.264 181 G C -0.346 174.659 174.900 0.176 0.000 1.460 181 G CA -0.044 45.118 45.100 0.104 0.000 1.060 181 G HN 0.711 nan 8.290 nan 0.000 0.543 182 H N 0.000 119.069 119.070 -0.002 0.000 2.539 182 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 182 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 182 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 182 H HN 0.000 nan 8.280 nan 0.000 0.496