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 1hgj_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 L N 0.600 121.790 121.223 -0.055 0.000 2.201 2 L HA -0.104 nan 4.340 nan 0.000 0.212 2 L C 0.965 177.504 176.870 -0.552 0.000 1.105 2 L CA 2.215 56.855 54.840 -0.333 0.000 0.775 2 L CB 0.558 42.298 42.059 -0.532 0.000 0.913 2 L HN -0.131 8.418 8.230 0.038 -0.296 0.440 3 F N -4.378 115.575 119.950 0.006 0.000 2.714 3 F HA 0.088 nan 4.527 nan 0.000 0.294 3 F C 0.941 176.761 175.800 0.033 0.000 1.120 3 F CA -0.421 57.595 58.000 0.027 0.000 1.398 3 F CB 0.812 39.829 39.000 0.029 0.000 1.120 3 F HN -0.434 8.251 8.300 0.245 -0.238 0.589 4 G N -1.359 107.499 108.800 0.096 0.000 2.198 4 G HA2 -0.426 nan 3.960 nan 0.000 0.260 4 G HA3 -0.426 nan 3.960 nan 0.000 0.260 4 G C -0.686 174.170 174.900 -0.074 0.000 1.025 4 G CA 0.345 45.464 45.100 0.030 0.000 0.769 4 G HN 0.023 8.768 8.290 0.099 -0.396 0.507 5 A N 1.118 123.803 122.820 -0.224 0.000 1.864 5 A HA 0.258 nan 4.320 nan 0.000 0.213 5 A C -0.172 177.042 177.584 -0.617 0.000 1.266 5 A CA 1.016 52.533 52.037 -0.867 0.000 0.612 5 A CB 0.936 19.584 19.000 -0.586 0.000 0.940 5 A HN 0.075 8.463 8.150 -0.043 -0.264 0.463 6 I N -0.755 119.624 120.570 -0.318 0.000 2.618 6 I HA -0.401 nan 4.170 nan 0.000 0.284 6 I C -0.121 175.882 176.117 -0.190 0.000 1.146 6 I CA 1.671 62.829 61.300 -0.236 0.000 1.425 6 I CB -0.050 37.868 38.000 -0.136 0.000 1.383 6 I HN -0.446 7.925 8.210 -0.209 -0.286 0.562 7 A N 4.269 126.977 122.820 -0.186 0.000 2.799 7 A HA -0.325 nan 4.320 nan 0.000 0.287 7 A C -1.109 176.401 177.584 -0.124 0.000 1.484 7 A CA 0.952 52.908 52.037 -0.135 0.000 0.813 7 A CB -1.271 17.669 19.000 -0.101 0.000 1.009 7 A HN 0.579 8.602 8.150 -0.213 0.000 0.545 8 G N -2.194 106.499 108.800 -0.178 0.000 3.324 8 G HA2 0.230 nan 3.960 nan 0.000 0.188 8 G HA3 0.230 nan 3.960 nan 0.000 0.188 8 G C -0.337 174.486 174.900 -0.128 0.000 1.384 8 G CA -0.287 44.732 45.100 -0.134 0.000 0.841 8 G HN -0.395 7.735 8.290 -0.250 0.010 0.758 9 F N -0.361 119.519 119.950 -0.116 0.000 2.451 9 F HA 0.038 nan 4.527 nan 0.000 0.299 9 F C 0.058 175.766 175.800 -0.154 0.000 1.101 9 F CA 0.761 58.673 58.000 -0.145 0.000 1.436 9 F CB 0.522 39.395 39.000 -0.210 0.000 1.074 9 F HN 0.021 8.101 8.300 -0.205 0.097 0.553 10 I N 1.127 121.412 120.570 -0.475 0.000 2.291 10 I HA -0.072 nan 4.170 nan 0.000 0.290 10 I C 0.197 176.188 176.117 -0.209 0.000 1.050 10 I CA -0.538 60.570 61.300 -0.321 0.000 1.245 10 I CB -0.422 37.282 38.000 -0.493 0.000 1.405 10 I HN -0.248 7.489 8.210 -0.721 0.041 0.478 11 E N 9.691 129.830 120.200 -0.102 0.000 2.086 11 E HA -0.380 nan 4.350 nan 0.000 0.200 11 E C -1.221 175.328 176.600 -0.085 0.000 1.012 11 E CA 2.625 58.984 56.400 -0.069 0.000 0.812 11 E CB 0.300 29.989 29.700 -0.019 0.000 0.743 11 E HN 0.670 8.995 8.360 -0.058 0.000 0.453 12 N N -4.556 114.085 118.700 -0.099 0.000 3.046 12 N HA -0.026 nan 4.740 nan 0.000 0.243 12 N C -1.022 174.382 175.510 -0.176 0.000 1.452 12 N CA -0.604 52.381 53.050 -0.107 0.000 0.882 12 N CB 1.268 39.730 38.487 -0.042 0.000 1.425 12 N HN -0.406 7.914 8.380 -0.099 0.000 0.517 13 G N -2.188 106.505 108.800 -0.179 0.000 2.580 13 G HA2 0.142 nan 3.960 nan 0.000 0.278 13 G HA3 0.142 nan 3.960 nan 0.000 0.278 13 G C -0.799 174.060 174.900 -0.068 0.000 1.212 13 G CA -0.861 44.081 45.100 -0.263 0.000 0.939 13 G HN -0.037 8.172 8.290 -0.134 0.000 0.513 14 W N -0.548 120.715 121.300 -0.061 0.000 2.294 14 W HA 0.231 nan 4.660 nan 0.000 0.314 14 W C 1.043 177.531 176.519 -0.052 0.000 1.044 14 W CA -2.853 54.466 57.345 -0.043 0.000 1.284 14 W CB -0.766 28.679 29.460 -0.024 0.000 1.231 14 W HN 0.094 8.167 8.180 -0.178 0.000 0.419 15 E N 5.273 125.565 120.200 0.153 0.000 2.268 15 E HA -0.215 nan 4.350 nan 0.000 0.195 15 E C 1.162 177.803 176.600 0.069 0.000 0.995 15 E CA 1.988 58.427 56.400 0.065 0.000 0.836 15 E CB -0.206 29.512 29.700 0.030 0.000 0.763 15 E HN 0.592 9.044 8.360 0.153 0.000 0.491 16 G N -1.653 107.202 108.800 0.091 0.000 2.650 16 G HA2 -0.099 nan 3.960 nan 0.000 0.214 16 G HA3 -0.099 nan 3.960 nan 0.000 0.214 16 G C -1.152 173.796 174.900 0.079 0.000 1.136 16 G CA -0.560 44.571 45.100 0.051 0.000 0.789 16 G HN -0.019 8.308 8.290 0.121 0.035 0.536 17 M N 1.851 121.544 119.600 0.156 0.000 2.193 17 M HA -0.063 nan 4.480 nan 0.000 0.342 17 M C -0.610 175.758 176.300 0.113 0.000 1.413 17 M CA 0.491 55.895 55.300 0.173 0.000 1.191 17 M CB 0.200 32.983 32.600 0.303 0.000 1.633 17 M HN -0.629 7.621 8.290 0.187 0.153 0.458 18 I N 1.952 122.577 120.570 0.092 0.000 4.139 18 I HA 0.154 nan 4.170 nan 0.000 0.335 18 I C 0.164 176.334 176.117 0.089 0.000 1.327 18 I CA 0.632 61.976 61.300 0.074 0.000 1.112 18 I CB 0.279 38.310 38.000 0.051 0.000 1.058 18 I HN 0.350 8.614 8.210 0.090 0.000 0.396 19 D N -0.565 119.896 120.400 0.102 0.000 2.340 19 D HA 0.108 nan 4.640 nan 0.000 0.217 19 D C 0.311 176.683 176.300 0.120 0.000 1.081 19 D CA -0.252 53.808 54.000 0.100 0.000 0.842 19 D CB 0.270 41.124 40.800 0.091 0.000 0.934 19 D HN -0.025 8.362 8.370 0.112 0.049 0.511 20 G N -3.120 105.775 108.800 0.160 0.000 2.356 20 G HA2 -0.098 nan 3.960 nan 0.000 0.294 20 G HA3 -0.098 nan 3.960 nan 0.000 0.294 20 G C -2.258 172.804 174.900 0.270 0.000 1.423 20 G CA -0.270 44.942 45.100 0.186 0.000 0.806 20 G HN -0.472 7.862 8.290 0.161 0.053 0.527 21 W N -0.482 120.746 121.300 -0.121 0.000 2.630 21 W HA 0.125 nan 4.660 nan 0.000 0.271 21 W C -0.243 175.955 176.519 -0.535 0.000 1.244 21 W CA -0.810 56.313 57.345 -0.369 0.000 1.353 21 W CB 1.279 30.401 29.460 -0.563 0.000 1.080 21 W HN -0.116 8.191 8.180 0.211 0.000 0.594 22 Y N -6.195 114.195 120.300 0.149 0.000 2.545 22 Y HA 0.252 nan 4.550 nan 0.000 0.348 22 Y C -1.402 174.484 175.900 -0.023 0.000 1.002 22 Y CA -1.024 57.069 58.100 -0.012 0.000 1.039 22 Y CB 3.016 41.448 38.460 -0.047 0.000 1.271 22 Y HN -0.779 7.628 8.280 0.211 0.000 0.467 23 G N -1.220 107.601 108.800 0.034 0.000 2.428 23 G HA2 0.439 nan 3.960 nan 0.000 0.304 23 G HA3 0.439 nan 3.960 nan 0.000 0.304 23 G C -2.231 172.665 174.900 -0.007 0.000 1.303 23 G CA 0.590 45.716 45.100 0.043 0.000 0.825 23 G HN -0.026 8.229 8.290 -0.058 0.000 0.484 24 F N -1.451 118.742 119.950 0.405 0.000 2.561 24 F HA 0.352 nan 4.527 nan 0.000 0.321 24 F C -1.148 174.825 175.800 0.289 0.000 1.065 24 F CA -1.543 56.688 58.000 0.384 0.000 0.934 24 F CB 3.946 43.084 39.000 0.229 0.000 1.215 24 F HN 0.594 9.244 8.300 0.583 0.000 0.471 25 R N 0.825 121.579 120.500 0.423 0.000 2.574 25 R HA 0.579 nan 4.340 nan 0.000 0.288 25 R C -1.741 174.674 176.300 0.191 0.000 1.004 25 R CA -0.920 55.235 56.100 0.092 0.000 0.895 25 R CB 3.214 33.351 30.300 -0.271 0.000 1.191 25 R HN 0.292 8.895 8.270 0.554 0.000 0.444 26 H N 2.812 121.897 119.070 0.026 0.000 2.946 26 H HA 0.421 nan 4.556 nan 0.000 0.365 26 H C -2.244 173.074 175.328 -0.016 0.000 1.197 26 H CA -1.719 54.342 56.048 0.021 0.000 1.131 26 H CB 3.522 33.289 29.762 0.007 0.000 1.849 26 H HN 0.586 8.801 8.280 -0.108 0.000 0.555 27 Q N 1.319 121.087 119.800 -0.054 0.000 2.294 27 Q HA 0.281 nan 4.340 nan 0.000 0.264 27 Q C -1.743 174.268 176.000 0.019 0.000 0.992 27 Q CA -1.142 54.597 55.803 -0.106 0.000 0.747 27 Q CB 1.932 30.621 28.738 -0.081 0.000 1.262 27 Q HN 0.191 8.509 8.270 0.080 0.000 0.452 28 N N 3.584 122.322 118.700 0.063 0.000 2.966 28 N HA 0.349 nan 4.740 nan 0.000 0.314 28 N C 1.070 176.596 175.510 0.026 0.000 1.397 28 N CA -1.535 51.551 53.050 0.059 0.000 0.776 28 N CB 2.287 40.838 38.487 0.106 0.000 1.576 28 N HN 0.822 9.220 8.380 0.030 0.000 0.592 29 S N -3.141 112.572 115.700 0.020 0.000 2.595 29 S HA -0.139 nan 4.470 nan 0.000 0.235 29 S C 0.345 174.958 174.600 0.021 0.000 0.974 29 S CA 2.440 60.649 58.200 0.016 0.000 0.942 29 S CB -0.713 62.498 63.200 0.018 0.000 0.766 29 S HN 0.151 8.472 8.310 0.018 0.000 0.536 30 E N 0.406 120.627 120.200 0.034 0.000 2.434 30 E HA 0.103 nan 4.350 nan 0.000 0.207 30 E C -0.475 176.144 176.600 0.031 0.000 0.929 30 E CA -0.473 55.949 56.400 0.036 0.000 1.001 30 E CB 1.787 31.516 29.700 0.048 0.000 1.016 30 E HN -0.603 7.876 8.360 0.047 -0.091 0.502 31 G N -0.957 107.859 108.800 0.026 0.000 2.367 31 G HA2 -0.029 nan 3.960 nan 0.000 0.272 31 G HA3 -0.029 nan 3.960 nan 0.000 0.272 31 G C -2.984 171.845 174.900 -0.119 0.000 1.271 31 G CA -0.097 44.990 45.100 -0.021 0.000 0.893 31 G HN -0.385 8.014 8.290 0.041 -0.085 0.485 32 T N -2.420 112.007 114.554 -0.211 0.000 2.907 32 T HA 0.833 nan 4.350 nan 0.000 0.292 32 T C -0.620 173.804 174.700 -0.460 0.000 1.043 32 T CA -2.615 59.218 62.100 -0.444 0.000 1.003 32 T CB 2.645 71.354 68.868 -0.266 0.000 1.084 32 T HN 0.044 8.204 8.240 -0.134 0.000 0.483 33 G N -0.872 107.533 108.800 -0.659 0.000 2.649 33 G HA2 0.259 nan 3.960 nan 0.000 0.290 33 G HA3 0.259 nan 3.960 nan 0.000 0.290 33 G C -3.481 171.399 174.900 -0.033 0.000 1.426 33 G CA 0.108 45.124 45.100 -0.140 0.000 0.794 33 G HN 0.020 7.723 8.290 -0.979 0.000 0.483 34 Q N -1.285 118.538 119.800 0.038 0.000 2.389 34 Q HA 0.767 nan 4.340 nan 0.000 0.277 34 Q C -2.225 173.858 176.000 0.139 0.000 1.082 34 Q CA -1.592 54.237 55.803 0.044 0.000 0.810 34 Q CB 3.560 32.247 28.738 -0.085 0.000 1.374 34 Q HN 0.254 8.555 8.270 0.051 0.000 0.422 35 A N 3.019 125.977 122.820 0.231 0.000 2.513 35 A HA 0.377 nan 4.320 nan 0.000 0.296 35 A C -2.272 175.499 177.584 0.312 0.000 1.052 35 A CA -0.231 51.947 52.037 0.235 0.000 0.714 35 A CB 3.866 22.997 19.000 0.218 0.000 1.279 35 A HN 0.880 9.209 8.150 0.299 0.000 0.397 36 A N 2.240 125.204 122.820 0.240 0.000 2.386 36 A HA 0.244 nan 4.320 nan 0.000 0.248 36 A C -1.312 176.426 177.584 0.257 0.000 1.082 36 A CA -0.480 51.700 52.037 0.237 0.000 0.789 36 A CB 0.482 19.588 19.000 0.177 0.000 1.025 36 A HN 0.061 8.574 8.150 0.187 -0.251 0.490 37 D N 0.003 120.544 120.400 0.236 0.000 2.329 37 D HA 0.216 nan 4.640 nan 0.000 0.232 37 D C 0.352 176.748 176.300 0.159 0.000 1.088 37 D CA -0.565 53.579 54.000 0.239 0.000 0.835 37 D CB 1.386 42.297 40.800 0.186 0.000 1.078 37 D HN 0.401 8.798 8.370 0.207 0.098 0.495 38 L N 3.984 125.280 121.223 0.122 0.000 2.375 38 L HA -0.112 nan 4.340 nan 0.000 0.215 38 L C 0.942 177.832 176.870 0.033 0.000 1.108 38 L CA 2.286 57.165 54.840 0.065 0.000 0.830 38 L CB 0.082 42.170 42.059 0.048 0.000 0.959 38 L HN 0.508 8.819 8.230 0.134 0.000 0.457 39 K N -0.640 119.786 120.400 0.044 0.000 2.062 39 K HA -0.332 nan 4.320 nan 0.000 0.205 39 K C 2.054 178.648 176.600 -0.009 0.000 1.051 39 K CA 3.809 60.104 56.287 0.012 0.000 0.941 39 K CB -0.239 32.272 32.500 0.019 0.000 0.719 39 K HN -0.370 8.012 8.250 0.074 -0.088 0.440 40 S N -1.557 114.144 115.700 0.002 0.000 2.406 40 S HA -0.190 nan 4.470 nan 0.000 0.228 40 S C 2.056 176.702 174.600 0.076 0.000 1.020 40 S CA 3.796 61.967 58.200 -0.049 0.000 0.965 40 S CB -0.099 62.989 63.200 -0.185 0.000 0.798 40 S HN 0.057 8.729 8.310 0.032 -0.342 0.488 41 T N 5.782 120.414 114.554 0.131 0.000 2.746 41 T HA -0.282 nan 4.350 nan 0.000 0.267 41 T C 2.033 176.569 174.700 -0.273 0.000 1.039 41 T CA 4.918 66.986 62.100 -0.053 0.000 1.142 41 T CB -0.717 68.099 68.868 -0.087 0.000 0.866 41 T HN -0.561 7.767 8.240 0.146 0.000 0.444 42 Q N 1.359 121.064 119.800 -0.158 0.000 2.119 42 Q HA -0.255 nan 4.340 nan 0.000 0.201 42 Q C 1.652 177.564 176.000 -0.147 0.000 0.972 42 Q CA 2.530 58.234 55.803 -0.165 0.000 0.847 42 Q CB -0.749 27.934 28.738 -0.093 0.000 0.903 42 Q HN -0.053 8.167 8.270 -0.085 0.000 0.433 43 A N -0.524 122.236 122.820 -0.101 0.000 1.865 43 A HA -0.357 nan 4.320 nan 0.000 0.217 43 A C 1.891 179.423 177.584 -0.086 0.000 1.191 43 A CA 3.099 55.088 52.037 -0.081 0.000 0.623 43 A CB -1.009 17.947 19.000 -0.073 0.000 0.826 43 A HN 0.087 8.189 8.150 -0.080 0.000 0.444 44 A N -1.525 121.246 122.820 -0.080 0.000 1.877 44 A HA -0.322 nan 4.320 nan 0.000 0.216 44 A C 2.030 179.491 177.584 -0.205 0.000 1.186 44 A CA 3.007 55.018 52.037 -0.044 0.000 0.620 44 A CB -0.684 18.410 19.000 0.158 0.000 0.822 44 A HN -0.141 7.979 8.150 -0.051 0.000 0.443 45 I N -1.604 118.685 120.570 -0.469 0.000 2.179 45 I HA -0.638 nan 4.170 nan 0.000 0.242 45 I C 1.767 177.787 176.117 -0.162 0.000 1.088 45 I CA 4.416 65.468 61.300 -0.414 0.000 1.357 45 I CB -0.299 37.395 38.000 -0.511 0.000 1.051 45 I HN 0.141 8.035 8.210 -0.528 0.000 0.409 46 D N -0.256 120.067 120.400 -0.128 0.000 2.123 46 D HA -0.331 nan 4.640 nan 0.000 0.196 46 D C 2.862 179.146 176.300 -0.027 0.000 0.992 46 D CA 3.825 57.787 54.000 -0.063 0.000 0.833 46 D CB -0.675 40.093 40.800 -0.054 0.000 0.954 46 D HN 0.243 8.518 8.370 -0.158 0.000 0.455 47 Q N -0.185 119.603 119.800 -0.020 0.000 2.050 47 Q HA -0.306 nan 4.340 nan 0.000 0.202 47 Q C 2.781 178.805 176.000 0.039 0.000 0.980 47 Q CA 3.190 59.003 55.803 0.018 0.000 0.840 47 Q CB 0.139 28.890 28.738 0.021 0.000 0.898 47 Q HN -0.555 7.690 8.270 -0.042 0.000 0.424 48 I N -0.081 120.513 120.570 0.040 0.000 2.394 48 I HA -0.556 nan 4.170 nan 0.000 0.251 48 I C 1.804 177.954 176.117 0.055 0.000 1.136 48 I CA 3.795 65.137 61.300 0.071 0.000 1.425 48 I CB -0.338 37.739 38.000 0.128 0.000 1.079 48 I HN -0.188 8.034 8.210 0.020 0.000 0.425 49 N N 0.110 118.827 118.700 0.030 0.000 2.270 49 N HA -0.249 nan 4.740 nan 0.000 0.181 49 N C 2.378 177.903 175.510 0.026 0.000 1.016 49 N CA 3.768 56.833 53.050 0.025 0.000 0.870 49 N CB -0.322 38.169 38.487 0.007 0.000 0.979 49 N HN 0.260 8.569 8.380 0.009 0.077 0.431 50 G N 0.387 109.203 108.800 0.026 0.000 2.421 50 G HA2 -0.337 nan 3.960 nan 0.000 0.216 50 G HA3 -0.337 nan 3.960 nan 0.000 0.216 50 G C 0.550 175.473 174.900 0.039 0.000 1.171 50 G CA 1.861 46.979 45.100 0.029 0.000 0.775 50 G HN 0.323 8.528 8.290 0.023 0.098 0.543 51 K N 2.181 122.614 120.400 0.055 0.000 2.026 51 K HA -0.289 nan 4.320 nan 0.000 0.208 51 K C 1.847 178.477 176.600 0.051 0.000 1.048 51 K CA 2.867 59.194 56.287 0.066 0.000 0.929 51 K CB 0.058 32.616 32.500 0.097 0.000 0.713 51 K HN -0.414 7.871 8.250 0.059 0.000 0.439 52 L N -0.697 120.554 121.223 0.047 0.000 2.017 52 L HA -0.352 nan 4.340 nan 0.000 0.208 52 L C 1.900 178.787 176.870 0.028 0.000 1.073 52 L CA 2.695 57.558 54.840 0.038 0.000 0.745 52 L CB -0.560 41.522 42.059 0.038 0.000 0.894 52 L HN 0.041 8.227 8.230 0.050 0.074 0.432 53 N N -1.815 116.900 118.700 0.025 0.000 2.309 53 N HA -0.314 nan 4.740 nan 0.000 0.182 53 N C 2.593 178.114 175.510 0.018 0.000 1.018 53 N CA 2.820 55.881 53.050 0.019 0.000 0.876 53 N CB -0.473 38.024 38.487 0.016 0.000 0.972 53 N HN 0.060 8.456 8.380 0.027 0.000 0.434 54 R N 0.485 120.999 120.500 0.023 0.000 2.075 54 R HA -0.161 nan 4.340 nan 0.000 0.232 54 R C 2.904 179.218 176.300 0.023 0.000 1.126 54 R CA 2.641 58.755 56.100 0.023 0.000 0.963 54 R CB -0.246 30.070 30.300 0.027 0.000 0.858 54 R HN -0.599 7.665 8.270 0.027 0.022 0.435 55 V N 0.741 120.670 119.914 0.025 0.000 2.515 55 V HA -0.252 nan 4.120 nan 0.000 0.250 55 V C 1.479 177.581 176.094 0.013 0.000 1.058 55 V CA 3.426 65.740 62.300 0.024 0.000 1.064 55 V CB -0.221 31.618 31.823 0.027 0.000 0.675 55 V HN -0.573 7.635 8.190 0.029 0.000 0.461 56 I N -4.048 116.528 120.570 0.010 0.000 3.793 56 I HA 0.015 nan 4.170 nan 0.000 0.315 56 I C -0.515 175.600 176.117 -0.003 0.000 1.275 56 I CA 0.048 61.349 61.300 0.001 0.000 1.214 56 I CB 0.204 38.206 38.000 0.003 0.000 1.018 56 I HN -0.552 7.551 8.210 0.014 0.115 0.439 57 E N 1.954 122.156 120.200 0.003 0.000 2.417 57 E HA -0.193 nan 4.350 nan 0.000 0.261 57 E C -0.447 176.150 176.600 -0.006 0.000 1.000 57 E CA 0.443 56.844 56.400 0.002 0.000 0.919 57 E CB 0.151 29.856 29.700 0.010 0.000 0.955 57 E HN -0.771 7.412 8.360 0.008 0.182 0.455 58 K N 6.184 126.578 120.400 -0.010 0.000 4.789 58 K HA -0.232 nan 4.320 nan 0.000 0.520 58 K C -0.221 176.355 176.600 -0.041 0.000 1.309 58 K CA 0.636 56.911 56.287 -0.020 0.000 1.141 58 K CB -0.428 32.065 32.500 -0.012 0.000 1.885 58 K HN 0.238 8.485 8.250 -0.006 0.000 0.283 59 T N 0.946 115.467 114.554 -0.054 0.000 2.799 59 T HA 0.101 nan 4.350 nan 0.000 0.296 59 T C 0.030 174.676 174.700 -0.090 0.000 0.947 59 T CA -0.707 61.341 62.100 -0.087 0.000 1.141 59 T CB 0.341 69.156 68.868 -0.088 0.000 0.891 59 T HN 0.186 8.400 8.240 -0.044 0.000 0.533 60 N N 4.812 123.446 118.700 -0.111 0.000 2.467 60 N HA -0.050 nan 4.740 nan 0.000 0.262 60 N C -1.182 174.235 175.510 -0.155 0.000 1.234 60 N CA -0.960 52.028 53.050 -0.104 0.000 0.952 60 N CB 1.670 40.104 38.487 -0.089 0.000 1.158 60 N HN 0.326 8.623 8.380 -0.139 0.000 0.463 61 E N -1.727 118.362 120.200 -0.184 0.000 2.207 61 E HA 0.183 nan 4.350 nan 0.000 0.270 61 E C -1.153 175.141 176.600 -0.510 0.000 0.927 61 E CA -0.606 55.589 56.400 -0.340 0.000 0.799 61 E CB 1.406 30.902 29.700 -0.340 0.000 1.172 61 E HN 0.149 8.425 8.360 -0.140 0.000 0.404 62 K N 1.944 121.945 120.400 -0.666 0.000 2.464 62 K HA 0.356 nan 4.320 nan 0.000 0.253 62 K C -1.256 174.903 176.600 -0.735 0.000 0.933 62 K CA -0.552 55.404 56.287 -0.552 0.000 0.801 62 K CB 1.382 33.728 32.500 -0.257 0.000 1.271 62 K HN 0.270 8.134 8.250 -0.643 0.000 0.430 63 F N 0.345 120.309 119.950 0.024 0.000 2.283 63 F HA 0.189 nan 4.527 nan 0.000 0.190 63 F C 0.080 175.935 175.800 0.091 0.000 1.255 63 F CA 0.225 58.252 58.000 0.046 0.000 1.215 63 F CB -0.197 38.831 39.000 0.046 0.000 1.703 63 F HN 0.341 8.590 8.300 -0.085 0.000 0.386 64 H N 0.787 119.989 119.070 0.221 0.000 2.929 64 H HA 0.079 nan 4.556 nan 0.000 0.317 64 H C -1.066 174.304 175.328 0.070 0.000 1.031 64 H CA 1.620 57.732 56.048 0.108 0.000 1.466 64 H CB 0.450 30.262 29.762 0.084 0.000 1.482 64 H HN 0.019 8.573 8.280 0.457 0.000 0.561 65 Q N 6.978 126.649 119.800 -0.215 0.000 3.106 65 Q HA 0.144 nan 4.340 nan 0.000 0.219 65 Q C -1.550 174.298 176.000 -0.253 0.000 1.139 65 Q CA -0.959 54.746 55.803 -0.163 0.000 0.458 65 Q CB 1.278 29.964 28.738 -0.087 0.000 5.120 65 Q HN 0.453 8.526 8.270 -0.329 0.000 0.295 66 I N -2.662 117.823 120.570 -0.143 0.000 2.910 66 I HA 0.222 nan 4.170 nan 0.000 0.310 66 I C -1.014 175.043 176.117 -0.099 0.000 1.043 66 I CA -2.264 58.976 61.300 -0.101 0.000 1.053 66 I CB 2.006 40.004 38.000 -0.004 0.000 1.242 66 I HN -0.095 8.054 8.210 -0.101 0.000 0.452 67 E N 2.212 122.364 120.200 -0.080 0.000 2.373 67 E HA 0.001 nan 4.350 nan 0.000 0.267 67 E C -0.161 176.267 176.600 -0.288 0.000 1.032 67 E CA 0.460 56.739 56.400 -0.201 0.000 0.889 67 E CB 0.598 30.146 29.700 -0.252 0.000 0.984 67 E HN 0.351 8.699 8.360 -0.020 0.000 0.425 68 K N 0.782 120.959 120.400 -0.371 0.000 2.447 68 K HA 0.245 nan 4.320 nan 0.000 0.205 68 K C -0.789 175.586 176.600 -0.375 0.000 1.059 68 K CA -0.150 55.980 56.287 -0.262 0.000 1.065 68 K CB 0.632 33.066 32.500 -0.110 0.000 0.885 68 K HN 0.253 8.299 8.250 -0.339 0.000 0.545 69 E N -0.311 119.470 120.200 -0.697 0.000 2.321 69 E HA 0.145 nan 4.350 nan 0.000 0.278 69 E C -1.731 174.433 176.600 -0.725 0.000 0.902 69 E CA 0.005 56.126 56.400 -0.464 0.000 0.758 69 E CB 2.530 32.102 29.700 -0.214 0.000 1.213 69 E HN -0.360 7.460 8.360 -0.901 0.000 0.426 70 F N 1.375 121.331 119.950 0.011 0.000 2.576 70 F HA 0.354 nan 4.527 nan 0.000 0.313 70 F C 0.427 176.234 175.800 0.011 0.000 1.078 70 F CA -0.503 57.504 58.000 0.011 0.000 0.921 70 F CB 1.466 40.473 39.000 0.012 0.000 1.232 70 F HN -0.225 8.122 8.300 0.079 0.000 0.459 71 S N -0.588 115.210 115.700 0.164 0.000 2.512 71 S HA 0.075 nan 4.470 nan 0.000 0.216 71 S C -0.595 174.060 174.600 0.090 0.000 1.006 71 S CA 0.195 58.455 58.200 0.100 0.000 0.915 71 S CB 0.404 63.640 63.200 0.060 0.000 0.824 71 S HN 0.273 8.678 8.310 0.160 0.000 0.497 72 E N 1.216 121.479 120.200 0.104 0.000 2.299 72 E HA 0.118 nan 4.350 nan 0.000 0.260 72 E C -1.570 175.057 176.600 0.046 0.000 0.944 72 E CA -1.352 55.086 56.400 0.063 0.000 0.815 72 E CB 1.987 31.720 29.700 0.054 0.000 1.252 72 E HN -0.647 7.804 8.360 0.150 0.000 0.418 73 V N 0.583 120.506 119.914 0.016 0.000 2.407 73 V HA 0.073 nan 4.120 nan 0.000 0.278 73 V C -0.763 175.314 176.094 -0.029 0.000 1.037 73 V CA 0.120 62.412 62.300 -0.013 0.000 0.900 73 V CB 0.421 32.239 31.823 -0.009 0.000 0.983 73 V HN 0.335 8.535 8.190 0.017 0.000 0.459 74 E N 4.789 124.949 120.200 -0.066 0.000 2.474 74 E HA 0.071 nan 4.350 nan 0.000 0.215 74 E C -0.065 176.493 176.600 -0.069 0.000 0.867 74 E CA -0.502 55.861 56.400 -0.062 0.000 1.135 74 E CB 1.277 30.933 29.700 -0.074 0.000 1.147 74 E HN 0.604 8.903 8.360 -0.103 0.000 0.534 75 G N -0.429 108.317 108.800 -0.089 0.000 2.513 75 G HA2 -0.400 nan 3.960 nan 0.000 0.227 75 G HA3 -0.400 nan 3.960 nan 0.000 0.227 75 G C -0.247 174.601 174.900 -0.088 0.000 1.176 75 G CA -0.423 44.632 45.100 -0.075 0.000 0.967 75 G HN -0.490 7.733 8.290 -0.112 0.000 0.587 76 R N 2.599 123.059 120.500 -0.068 0.000 2.112 76 R HA -0.347 nan 4.340 nan 0.000 0.242 76 R C 1.598 177.856 176.300 -0.070 0.000 1.137 76 R CA 2.943 59.004 56.100 -0.065 0.000 0.944 76 R CB -0.097 30.174 30.300 -0.048 0.000 0.857 76 R HN 0.363 8.600 8.270 -0.056 0.000 0.435 77 I N -2.309 118.222 120.570 -0.067 0.000 2.315 77 I HA -0.302 nan 4.170 nan 0.000 0.248 77 I C 1.000 177.052 176.117 -0.109 0.000 1.117 77 I CA 2.148 63.413 61.300 -0.060 0.000 1.404 77 I CB -0.013 37.966 38.000 -0.036 0.000 1.071 77 I HN -0.153 8.021 8.210 -0.060 0.000 0.419 78 Q N -0.078 119.602 119.800 -0.199 0.000 2.167 78 Q HA -0.385 nan 4.340 nan 0.000 0.202 78 Q C 2.148 177.962 176.000 -0.311 0.000 0.970 78 Q CA 3.457 59.008 55.803 -0.421 0.000 0.855 78 Q CB -0.427 27.964 28.738 -0.579 0.000 0.911 78 Q HN -0.367 7.800 8.270 -0.171 0.000 0.438 79 D N 0.741 121.037 120.400 -0.174 0.000 2.117 79 D HA -0.296 nan 4.640 nan 0.000 0.197 79 D C 2.359 178.646 176.300 -0.023 0.000 0.987 79 D CA 3.505 57.447 54.000 -0.096 0.000 0.829 79 D CB -0.378 40.370 40.800 -0.087 0.000 0.961 79 D HN -0.081 8.194 8.370 -0.158 0.000 0.460 80 L N -0.075 121.136 121.223 -0.021 0.000 2.027 80 L HA -0.288 nan 4.340 nan 0.000 0.206 80 L C 1.325 178.251 176.870 0.093 0.000 1.074 80 L CA 3.187 58.057 54.840 0.050 0.000 0.745 80 L CB -0.100 41.971 42.059 0.021 0.000 0.898 80 L HN -0.572 7.625 8.230 -0.056 0.000 0.433 81 E N -0.977 119.253 120.200 0.050 0.000 2.097 81 E HA -0.502 nan 4.350 nan 0.000 0.196 81 E C 2.627 179.327 176.600 0.168 0.000 1.000 81 E CA 3.676 60.149 56.400 0.122 0.000 0.804 81 E CB -0.383 29.429 29.700 0.187 0.000 0.740 81 E HN -0.102 8.253 8.360 -0.009 0.000 0.454 82 K N -0.988 119.489 120.400 0.128 0.000 2.025 82 K HA -0.305 nan 4.320 nan 0.000 0.207 82 K C 2.254 178.948 176.600 0.156 0.000 1.049 82 K CA 3.214 59.599 56.287 0.163 0.000 0.933 82 K CB 0.021 32.589 32.500 0.112 0.000 0.714 82 K HN -0.183 8.074 8.250 0.013 0.000 0.438 83 Y N 0.856 121.171 120.300 0.024 0.000 2.181 83 Y HA -0.443 nan 4.550 nan 0.000 0.288 83 Y C 1.944 177.860 175.900 0.028 0.000 1.146 83 Y CA 3.651 61.762 58.100 0.019 0.000 1.164 83 Y CB 0.064 38.526 38.460 0.003 0.000 0.982 83 Y HN -0.042 8.213 8.280 0.241 0.170 0.515 84 V N -0.985 118.986 119.914 0.096 0.000 2.287 84 V HA -0.582 nan 4.120 nan 0.000 0.248 84 V C 2.044 178.126 176.094 -0.020 0.000 1.053 84 V CA 4.753 67.064 62.300 0.018 0.000 1.027 84 V CB -0.979 30.886 31.823 0.070 0.000 0.646 84 V HN 0.453 8.750 8.190 0.178 0.000 0.447 85 E N -1.225 118.989 120.200 0.024 0.000 2.107 85 E HA -0.338 nan 4.350 nan 0.000 0.191 85 E C 1.609 178.207 176.600 -0.004 0.000 0.982 85 E CA 2.823 59.239 56.400 0.026 0.000 0.809 85 E CB -0.321 29.413 29.700 0.055 0.000 0.756 85 E HN -0.626 7.772 8.360 0.063 0.000 0.459 86 D N -1.794 118.587 120.400 -0.032 0.000 2.178 86 D HA -0.199 nan 4.640 nan 0.000 0.202 86 D C 1.998 178.227 176.300 -0.118 0.000 0.974 86 D CA 3.316 57.285 54.000 -0.051 0.000 0.841 86 D CB 0.304 41.082 40.800 -0.037 0.000 0.953 86 D HN 0.034 8.396 8.370 -0.015 0.000 0.478 87 T N -1.842 112.567 114.554 -0.243 0.000 2.985 87 T HA -0.182 nan 4.350 nan 0.000 0.266 87 T C 1.818 176.448 174.700 -0.116 0.000 1.076 87 T CA 3.414 65.365 62.100 -0.250 0.000 1.135 87 T CB -0.415 68.200 68.868 -0.423 0.000 0.890 87 T HN 0.029 8.089 8.240 -0.301 0.000 0.480 88 K N 2.595 122.966 120.400 -0.049 0.000 2.002 88 K HA -0.312 nan 4.320 nan 0.000 0.209 88 K C 1.815 178.495 176.600 0.133 0.000 1.048 88 K CA 3.430 59.749 56.287 0.054 0.000 0.930 88 K CB -0.121 32.442 32.500 0.106 0.000 0.714 88 K HN -0.379 7.768 8.250 -0.065 0.064 0.438 89 I N -0.325 120.309 120.570 0.107 0.000 2.127 89 I HA -0.614 nan 4.170 nan 0.000 0.241 89 I C 2.169 178.350 176.117 0.106 0.000 1.075 89 I CA 4.124 65.501 61.300 0.128 0.000 1.334 89 I CB -0.326 37.716 38.000 0.071 0.000 1.040 89 I HN 0.293 8.540 8.210 0.062 0.000 0.405 90 D N -0.008 120.415 120.400 0.038 0.000 2.149 90 D HA -0.271 nan 4.640 nan 0.000 0.198 90 D C 2.741 179.061 176.300 0.033 0.000 0.990 90 D CA 3.522 57.541 54.000 0.030 0.000 0.839 90 D CB -0.539 40.252 40.800 -0.014 0.000 0.948 90 D HN -0.419 7.954 8.370 0.005 0.000 0.460 91 L N -0.339 120.862 121.223 -0.037 0.000 2.027 91 L HA -0.361 nan 4.340 nan 0.000 0.206 91 L C 2.011 178.783 176.870 -0.164 0.000 1.074 91 L CA 3.189 57.948 54.840 -0.134 0.000 0.745 91 L CB -0.218 41.689 42.059 -0.254 0.000 0.898 91 L HN -0.518 7.675 8.230 -0.044 0.010 0.433 92 W N -1.537 119.785 121.300 0.037 0.000 2.374 92 W HA -0.433 nan 4.660 nan 0.000 0.288 92 W C 2.144 178.685 176.519 0.036 0.000 1.218 92 W CA 3.914 61.278 57.345 0.032 0.000 1.245 92 W CB -0.173 29.291 29.460 0.007 0.000 1.126 92 W HN 0.293 8.507 8.180 0.056 0.000 0.545 93 S N -0.107 115.730 115.700 0.227 0.000 2.387 93 S HA -0.337 nan 4.470 nan 0.000 0.226 93 S C 1.428 176.092 174.600 0.107 0.000 1.026 93 S CA 4.064 62.353 58.200 0.148 0.000 0.972 93 S CB -0.510 62.755 63.200 0.110 0.000 0.814 93 S HN 0.223 8.551 8.310 0.198 0.101 0.477 94 Y N 3.240 123.541 120.300 0.001 0.000 2.145 94 Y HA -0.486 nan 4.550 nan 0.000 0.286 94 Y C 0.991 176.878 175.900 -0.021 0.000 1.145 94 Y CA 3.808 61.893 58.100 -0.025 0.000 1.148 94 Y CB 0.063 38.484 38.460 -0.064 0.000 0.981 94 Y HN 0.134 8.537 8.280 0.206 0.000 0.507 95 N N -0.682 118.023 118.700 0.008 0.000 2.069 95 N HA -0.485 nan 4.740 nan 0.000 0.191 95 N C 2.298 177.783 175.510 -0.041 0.000 1.031 95 N CA 3.067 56.087 53.050 -0.050 0.000 0.852 95 N CB -0.793 37.673 38.487 -0.035 0.000 1.018 95 N HN -0.124 8.327 8.380 0.118 0.000 0.423 96 A N -0.259 122.595 122.820 0.057 0.000 1.902 96 A HA -0.279 nan 4.320 nan 0.000 0.217 96 A C 2.128 179.687 177.584 -0.042 0.000 1.181 96 A CA 3.228 55.291 52.037 0.044 0.000 0.623 96 A CB -0.764 18.285 19.000 0.083 0.000 0.818 96 A HN -0.040 8.188 8.150 0.130 0.000 0.443 97 E N -0.945 119.198 120.200 -0.094 0.000 2.051 97 E HA -0.279 nan 4.350 nan 0.000 0.192 97 E C 2.133 178.626 176.600 -0.179 0.000 0.991 97 E CA 2.450 58.775 56.400 -0.124 0.000 0.799 97 E CB -0.151 29.468 29.700 -0.135 0.000 0.748 97 E HN -0.487 7.823 8.360 -0.083 0.000 0.449 98 L N -0.488 120.542 121.223 -0.322 0.000 2.093 98 L HA -0.214 nan 4.340 nan 0.000 0.208 98 L C 1.616 178.401 176.870 -0.141 0.000 1.085 98 L CA 3.010 57.676 54.840 -0.290 0.000 0.755 98 L CB -0.258 41.535 42.059 -0.444 0.000 0.904 98 L HN -0.156 7.802 8.230 -0.454 0.000 0.435 99 L N -0.643 120.519 121.223 -0.102 0.000 1.994 99 L HA -0.340 nan 4.340 nan 0.000 0.208 99 L C 1.558 178.416 176.870 -0.021 0.000 1.071 99 L CA 3.692 58.510 54.840 -0.037 0.000 0.745 99 L CB -0.546 41.513 42.059 0.001 0.000 0.892 99 L HN -0.050 8.106 8.230 -0.123 0.000 0.431 100 V N -4.312 115.589 119.914 -0.021 0.000 2.515 100 V HA -0.392 nan 4.120 nan 0.000 0.250 100 V C 1.479 177.567 176.094 -0.009 0.000 1.058 100 V CA 3.258 65.555 62.300 -0.007 0.000 1.064 100 V CB -1.583 30.235 31.823 -0.007 0.000 0.675 100 V HN -0.188 7.983 8.190 -0.032 0.000 0.461 101 A N 0.938 123.740 122.820 -0.030 0.000 1.883 101 A HA -0.365 nan 4.320 nan 0.000 0.217 101 A C 1.807 179.389 177.584 -0.003 0.000 1.186 101 A CA 3.294 55.318 52.037 -0.023 0.000 0.624 101 A CB -0.767 18.207 19.000 -0.044 0.000 0.822 101 A HN -0.397 7.723 8.150 -0.051 0.000 0.444 102 L N -2.115 119.104 121.223 -0.007 0.000 1.994 102 L HA -0.509 nan 4.340 nan 0.000 0.208 102 L C 2.483 179.385 176.870 0.053 0.000 1.071 102 L CA 3.276 58.124 54.840 0.013 0.000 0.745 102 L CB -0.588 41.467 42.059 -0.006 0.000 0.892 102 L HN 0.055 8.269 8.230 -0.026 0.000 0.431 103 E N -1.136 119.094 120.200 0.049 0.000 2.065 103 E HA -0.468 nan 4.350 nan 0.000 0.201 103 E C 2.882 179.545 176.600 0.106 0.000 1.016 103 E CA 3.210 59.664 56.400 0.091 0.000 0.818 103 E CB -0.643 29.094 29.700 0.062 0.000 0.749 103 E HN 0.029 8.403 8.360 0.024 0.000 0.453 104 N N -0.766 117.969 118.700 0.058 0.000 2.188 104 N HA -0.259 nan 4.740 nan 0.000 0.184 104 N C 2.400 177.936 175.510 0.044 0.000 1.018 104 N CA 2.674 55.748 53.050 0.039 0.000 0.858 104 N CB -0.418 38.078 38.487 0.015 0.000 0.989 104 N HN 0.162 8.566 8.380 0.040 0.000 0.426 105 Q N 0.569 120.402 119.800 0.055 0.000 2.061 105 Q HA -0.335 nan 4.340 nan 0.000 0.204 105 Q C 2.004 178.064 176.000 0.100 0.000 0.984 105 Q CA 3.203 59.042 55.803 0.060 0.000 0.846 105 Q CB -0.172 28.599 28.738 0.055 0.000 0.902 105 Q HN -0.110 8.190 8.270 0.050 0.000 0.421 106 H N -1.040 118.050 119.070 0.032 0.000 2.357 106 H HA -0.257 nan 4.556 nan 0.000 0.301 106 H C 2.040 177.404 175.328 0.060 0.000 1.082 106 H CA 3.920 59.998 56.048 0.049 0.000 1.342 106 H CB 0.641 30.428 29.762 0.042 0.000 1.389 106 H HN 0.102 8.508 8.280 0.209 0.000 0.511 107 T N 2.497 117.011 114.554 -0.068 0.000 2.788 107 T HA -0.313 nan 4.350 nan 0.000 0.268 107 T C 2.225 176.887 174.700 -0.063 0.000 1.044 107 T CA 5.494 67.532 62.100 -0.103 0.000 1.139 107 T CB -0.602 68.264 68.868 -0.004 0.000 0.867 107 T HN 0.101 8.305 8.240 0.061 0.073 0.454 108 I N 1.277 121.833 120.570 -0.024 0.000 2.252 108 I HA -0.578 nan 4.170 nan 0.000 0.245 108 I C 1.152 177.280 176.117 0.019 0.000 1.102 108 I CA 4.522 65.817 61.300 -0.009 0.000 1.385 108 I CB -0.294 37.702 38.000 -0.006 0.000 1.064 108 I HN -0.125 8.081 8.210 -0.006 0.000 0.414 109 D N 0.132 120.556 120.400 0.040 0.000 2.149 109 D HA -0.195 nan 4.640 nan 0.000 0.201 109 D C 2.503 178.867 176.300 0.106 0.000 0.972 109 D CA 3.350 57.436 54.000 0.144 0.000 0.835 109 D CB -0.217 40.704 40.800 0.202 0.000 0.966 109 D HN -0.502 7.888 8.370 0.034 0.000 0.476 110 L N -0.552 120.625 121.223 -0.077 0.000 1.989 110 L HA -0.397 nan 4.340 nan 0.000 0.211 110 L C 1.507 178.345 176.870 -0.053 0.000 1.071 110 L CA 3.627 58.386 54.840 -0.135 0.000 0.749 110 L CB 0.034 41.903 42.059 -0.317 0.000 0.890 110 L HN 0.433 8.555 8.230 -0.178 0.000 0.431 111 T N -3.324 111.246 114.554 0.026 0.000 2.867 111 T HA -0.357 nan 4.350 nan 0.000 0.268 111 T C 1.913 176.678 174.700 0.108 0.000 1.057 111 T CA 4.045 66.237 62.100 0.154 0.000 1.136 111 T CB -1.049 67.921 68.868 0.169 0.000 0.874 111 T HN -0.120 8.120 8.240 0.000 0.000 0.466 112 D N 2.169 122.599 120.400 0.050 0.000 2.097 112 D HA -0.250 nan 4.640 nan 0.000 0.195 112 D C 1.655 177.906 176.300 -0.082 0.000 0.989 112 D CA 2.990 57.019 54.000 0.048 0.000 0.827 112 D CB -0.170 40.731 40.800 0.169 0.000 0.966 112 D HN -0.242 8.088 8.370 0.056 0.073 0.456 113 S N -0.147 115.377 115.700 -0.293 0.000 2.359 113 S HA -0.383 nan 4.470 nan 0.000 0.222 113 S C 2.238 176.576 174.600 -0.436 0.000 1.038 113 S CA 3.783 61.516 58.200 -0.778 0.000 1.051 113 S CB -0.048 62.688 63.200 -0.773 0.000 0.944 113 S HN 0.063 8.191 8.310 -0.125 0.107 0.433 114 E N 0.468 120.482 120.200 -0.309 0.000 2.118 114 E HA -0.379 nan 4.350 nan 0.000 0.195 114 E C 2.373 178.637 176.600 -0.560 0.000 0.992 114 E CA 2.526 58.685 56.400 -0.402 0.000 0.804 114 E CB -0.534 28.901 29.700 -0.441 0.000 0.741 114 E HN -0.214 8.015 8.360 -0.220 0.000 0.458 115 M N 0.097 119.421 119.600 -0.458 0.000 2.065 115 M HA -0.386 nan 4.480 nan 0.000 0.259 115 M C 1.707 177.931 176.300 -0.126 0.000 1.069 115 M CA 3.040 58.159 55.300 -0.301 0.000 1.110 115 M CB -0.123 32.441 32.600 -0.060 0.000 1.328 115 M HN -0.159 7.976 8.290 -0.259 0.000 0.405 116 N N -1.359 117.292 118.700 -0.082 0.000 2.188 116 N HA -0.348 nan 4.740 nan 0.000 0.184 116 N C 1.961 177.526 175.510 0.092 0.000 1.018 116 N CA 3.575 56.683 53.050 0.098 0.000 0.858 116 N CB 0.092 38.634 38.487 0.092 0.000 0.989 116 N HN -0.173 8.119 8.380 -0.147 0.000 0.426 117 K N 0.165 120.520 120.400 -0.074 0.000 2.057 117 K HA -0.364 nan 4.320 nan 0.000 0.206 117 K C 2.327 178.920 176.600 -0.011 0.000 1.050 117 K CA 3.342 59.597 56.287 -0.054 0.000 0.935 117 K CB -0.160 32.260 32.500 -0.132 0.000 0.715 117 K HN 0.055 8.090 8.250 -0.185 0.104 0.439 118 L N -0.056 121.130 121.223 -0.062 0.000 2.046 118 L HA -0.335 nan 4.340 nan 0.000 0.208 118 L C 1.395 178.321 176.870 0.094 0.000 1.077 118 L CA 2.937 57.758 54.840 -0.031 0.000 0.747 118 L CB -0.557 41.419 42.059 -0.139 0.000 0.896 118 L HN -0.158 7.975 8.230 -0.161 0.000 0.432 119 F N 0.237 120.223 119.950 0.059 0.000 2.046 119 F HA -0.517 nan 4.527 nan 0.000 0.297 119 F C 1.401 177.329 175.800 0.213 0.000 1.123 119 F CA 4.189 62.308 58.000 0.198 0.000 1.199 119 F CB 0.056 39.210 39.000 0.256 0.000 0.972 119 F HN -0.136 8.331 8.300 0.278 0.000 0.474 120 E N -1.757 118.596 120.200 0.254 0.000 2.118 120 E HA -0.465 nan 4.350 nan 0.000 0.195 120 E C 2.515 179.118 176.600 0.005 0.000 0.992 120 E CA 3.345 59.824 56.400 0.132 0.000 0.804 120 E CB -0.728 29.062 29.700 0.150 0.000 0.741 120 E HN 0.017 8.598 8.360 0.369 0.000 0.458 121 K N -0.048 120.353 120.400 0.001 0.000 2.025 121 K HA -0.274 nan 4.320 nan 0.000 0.207 121 K C 2.443 178.995 176.600 -0.080 0.000 1.049 121 K CA 3.404 59.677 56.287 -0.024 0.000 0.933 121 K CB -0.073 32.428 32.500 0.001 0.000 0.714 121 K HN -0.012 8.240 8.250 0.034 0.019 0.438 122 T N 2.151 116.644 114.554 -0.102 0.000 2.746 122 T HA -0.274 nan 4.350 nan 0.000 0.267 122 T C 1.912 176.305 174.700 -0.512 0.000 1.039 122 T CA 4.477 66.440 62.100 -0.229 0.000 1.142 122 T CB -0.758 68.062 68.868 -0.079 0.000 0.866 122 T HN -0.277 7.935 8.240 -0.046 0.000 0.444 123 R N 1.384 121.591 120.500 -0.488 0.000 2.082 123 R HA -0.444 nan 4.340 nan 0.000 0.234 123 R C 1.944 178.082 176.300 -0.270 0.000 1.136 123 R CA 3.598 59.429 56.100 -0.447 0.000 0.935 123 R CB -0.086 30.143 30.300 -0.117 0.000 0.842 123 R HN 0.001 8.062 8.270 -0.349 0.000 0.430 124 R N -3.098 117.309 120.500 -0.154 0.000 2.117 124 R HA -0.402 nan 4.340 nan 0.000 0.243 124 R C 1.514 177.746 176.300 -0.113 0.000 1.143 124 R CA 2.993 59.033 56.100 -0.100 0.000 0.968 124 R CB -0.295 29.970 30.300 -0.059 0.000 0.863 124 R HN -0.311 7.880 8.270 -0.132 0.000 0.444 125 Q N -2.485 117.232 119.800 -0.138 0.000 2.083 125 Q HA -0.200 nan 4.340 nan 0.000 0.198 125 Q C 1.528 177.497 176.000 -0.053 0.000 0.969 125 Q CA 2.378 58.134 55.803 -0.078 0.000 0.838 125 Q CB 0.249 28.927 28.738 -0.100 0.000 0.900 125 Q HN -0.746 7.296 8.270 -0.179 0.120 0.436 126 L N -3.730 117.342 121.223 -0.252 0.000 2.456 126 L HA -0.213 nan 4.340 nan 0.000 0.224 126 L C 0.764 177.636 176.870 0.004 0.000 1.148 126 L CA 1.090 55.791 54.840 -0.231 0.000 0.825 126 L CB -0.154 41.614 42.059 -0.485 0.000 0.937 126 L HN -0.509 7.501 8.230 -0.367 0.000 0.450 127 R N -2.944 117.520 120.500 -0.060 0.000 3.682 127 R HA -0.550 nan 4.340 nan 0.000 0.519 127 R C 1.351 177.668 176.300 0.028 0.000 0.241 127 R CA 2.494 58.559 56.100 -0.058 0.000 1.619 127 R CB -1.462 28.710 30.300 -0.213 0.000 0.923 127 R HN -0.641 7.409 8.270 -0.119 0.149 0.598 128 E N 0.386 120.642 120.200 0.093 0.000 2.463 128 E HA 0.029 nan 4.350 nan 0.000 0.191 128 E C 0.841 177.503 176.600 0.103 0.000 1.083 128 E CA 0.503 56.965 56.400 0.104 0.000 0.872 128 E CB -0.496 29.286 29.700 0.136 0.000 0.966 128 E HN 0.427 8.863 8.360 0.126 0.000 0.491 129 N N -1.243 117.555 118.700 0.163 0.000 2.236 129 N HA 0.095 nan 4.740 nan 0.000 0.196 129 N C -1.675 173.970 175.510 0.224 0.000 1.114 129 N CA -0.015 53.172 53.050 0.228 0.000 0.859 129 N CB 0.993 39.719 38.487 0.399 0.000 0.982 129 N HN -0.095 8.290 8.380 0.161 0.092 0.493 130 A N -2.286 120.630 122.820 0.160 0.000 2.556 130 A HA 0.584 nan 4.320 nan 0.000 0.294 130 A C -2.058 175.686 177.584 0.267 0.000 1.091 130 A CA -0.995 51.165 52.037 0.205 0.000 0.704 130 A CB 2.721 21.729 19.000 0.013 0.000 1.300 130 A HN -0.894 7.269 8.150 0.109 0.053 0.406 131 E N -0.523 119.899 120.200 0.371 0.000 2.256 131 E HA 0.253 nan 4.350 nan 0.000 0.267 131 E C -1.285 175.496 176.600 0.301 0.000 0.892 131 E CA -1.599 54.996 56.400 0.325 0.000 0.775 131 E CB 3.854 33.771 29.700 0.361 0.000 1.207 131 E HN 0.253 8.819 8.360 0.343 0.000 0.420 132 E N 4.949 125.289 120.200 0.233 0.000 2.180 132 E HA 0.004 nan 4.350 nan 0.000 0.283 132 E C -0.029 176.590 176.600 0.031 0.000 1.061 132 E CA -0.029 56.422 56.400 0.086 0.000 0.861 132 E CB 0.230 29.982 29.700 0.086 0.000 1.056 132 E HN 0.535 9.023 8.360 0.213 0.000 0.407 133 M N 6.230 125.821 119.600 -0.015 0.000 2.619 133 M HA -0.130 nan 4.480 nan 0.000 0.251 133 M C 0.687 176.972 176.300 -0.025 0.000 1.106 133 M CA 1.227 56.526 55.300 -0.002 0.000 1.086 133 M CB 0.369 32.968 32.600 -0.000 0.000 1.465 133 M HN 0.796 9.047 8.290 -0.064 0.000 0.506 134 G N -2.185 106.570 108.800 -0.075 0.000 2.199 134 G HA2 -0.417 nan 3.960 nan 0.000 0.254 134 G HA3 -0.417 nan 3.960 nan 0.000 0.254 134 G C -0.346 174.505 174.900 -0.081 0.000 0.982 134 G CA 0.448 45.478 45.100 -0.115 0.000 0.632 134 G HN 0.364 8.610 8.290 -0.098 -0.015 0.529 135 N N 0.319 119.007 118.700 -0.021 0.000 2.328 135 N HA 0.069 nan 4.740 nan 0.000 0.247 135 N C 0.758 176.329 175.510 0.102 0.000 1.165 135 N CA -2.226 50.857 53.050 0.056 0.000 0.873 135 N CB -0.447 38.065 38.487 0.043 0.000 1.125 135 N HN -0.338 7.952 8.380 -0.029 0.073 0.513 136 G N -1.010 107.832 108.800 0.070 0.000 2.159 136 G HA2 -0.387 nan 3.960 nan 0.000 0.256 136 G HA3 -0.387 nan 3.960 nan 0.000 0.256 136 G C -0.446 174.553 174.900 0.166 0.000 0.977 136 G CA 0.775 45.969 45.100 0.156 0.000 0.652 136 G HN -0.383 7.781 8.290 -0.089 0.073 0.531 137 C N 0.968 120.287 119.300 0.032 0.000 2.382 137 C HA 0.331 nan 4.460 nan 0.000 0.327 137 C C -1.073 173.828 174.990 -0.148 0.000 1.250 137 C CA -0.703 58.329 59.018 0.024 0.000 1.707 137 C CB 0.719 28.504 27.740 0.074 0.000 2.272 137 C HN -0.370 8.035 8.230 0.012 -0.168 0.506 138 F N 1.641 121.664 119.950 0.122 0.000 2.399 138 F HA 0.327 nan 4.527 nan 0.000 0.334 138 F C -0.917 174.864 175.800 -0.033 0.000 1.097 138 F CA -0.722 57.300 58.000 0.037 0.000 1.076 138 F CB 1.656 40.637 39.000 -0.031 0.000 1.162 138 F HN 0.278 8.727 8.300 0.250 0.000 0.495 139 K N 3.892 124.344 120.400 0.086 0.000 2.263 139 K HA 0.260 nan 4.320 nan 0.000 0.282 139 K C -1.293 175.158 176.600 -0.248 0.000 1.089 139 K CA -1.239 54.958 56.287 -0.150 0.000 0.907 139 K CB 0.361 32.696 32.500 -0.276 0.000 1.148 139 K HN 0.812 9.148 8.250 0.143 0.000 0.470 140 I N 7.641 128.059 120.570 -0.253 0.000 2.322 140 I HA 0.015 nan 4.170 nan 0.000 0.292 140 I C 0.417 176.330 176.117 -0.340 0.000 1.060 140 I CA -0.174 60.960 61.300 -0.277 0.000 1.309 140 I CB 0.069 37.841 38.000 -0.380 0.000 1.415 140 I HN 0.532 8.613 8.210 -0.215 0.000 0.492 141 Y N 9.801 130.031 120.300 -0.117 0.000 3.007 141 Y HA -0.175 nan 4.550 nan 0.000 0.390 141 Y C -1.865 174.051 175.900 0.026 0.000 1.065 141 Y CA -0.173 57.896 58.100 -0.052 0.000 1.845 141 Y CB -2.073 36.364 38.460 -0.038 0.000 1.828 141 Y HN 0.185 8.601 8.280 0.226 0.000 0.458 142 H N -6.639 112.472 119.070 0.068 0.000 3.014 142 H HA 0.225 nan 4.556 nan 0.000 0.337 142 H C -1.930 173.407 175.328 0.016 0.000 1.320 142 H CA -2.170 53.918 56.048 0.067 0.000 1.128 142 H CB 2.226 32.044 29.762 0.092 0.000 1.862 142 H HN -0.607 7.433 8.280 -0.276 0.075 0.536 143 K N 0.805 121.348 120.400 0.239 0.000 2.402 143 K HA -0.108 nan 4.320 nan 0.000 0.285 143 K C -0.951 175.761 176.600 0.185 0.000 1.054 143 K CA 0.314 56.690 56.287 0.147 0.000 1.001 143 K CB -0.001 32.586 32.500 0.146 0.000 0.946 143 K HN 0.022 8.896 8.250 0.292 -0.450 0.473 144 c N 6.974 125.584 118.600 0.017 0.000 2.534 144 c HA 0.253 nan 4.570 nan 0.000 0.309 144 c C -1.178 172.914 174.090 0.004 0.000 1.072 144 c CA -2.010 54.315 56.329 -0.006 0.000 1.441 144 c CB 0.356 42.737 42.510 -0.215 0.000 1.906 144 c HN 0.381 8.590 8.230 -0.035 0.000 0.429 145 D N 6.156 126.585 120.400 0.048 0.000 2.380 145 D HA -0.072 nan 4.640 nan 0.000 0.254 145 D C 0.838 177.133 176.300 -0.009 0.000 1.288 145 D CA -0.710 53.309 54.000 0.032 0.000 1.008 145 D CB 0.857 41.687 40.800 0.049 0.000 1.099 145 D HN -0.091 8.334 8.370 0.092 0.000 0.537 146 N N -0.895 117.799 118.700 -0.009 0.000 2.289 146 N HA -0.311 nan 4.740 nan 0.000 0.184 146 N C 2.066 177.538 175.510 -0.063 0.000 1.016 146 N CA 2.909 55.923 53.050 -0.060 0.000 0.872 146 N CB -0.278 38.207 38.487 -0.004 0.000 0.973 146 N HN 0.032 8.737 8.380 0.017 -0.315 0.433 147 A N 0.121 122.933 122.820 -0.013 0.000 1.970 147 A HA -0.061 nan 4.320 nan 0.000 0.216 147 A C 1.807 179.400 177.584 0.015 0.000 1.170 147 A CA 2.769 54.805 52.037 -0.001 0.000 0.645 147 A CB -0.792 18.221 19.000 0.022 0.000 0.816 147 A HN -0.178 8.163 8.150 0.007 -0.187 0.447 148 c N -0.292 118.332 118.600 0.041 0.000 2.432 148 c HA -0.282 nan 4.570 nan 0.000 0.277 148 c C 1.695 175.779 174.090 -0.011 0.000 1.249 148 c CA 3.388 59.769 56.329 0.086 0.000 1.725 148 c CB -1.356 41.214 42.510 0.101 0.000 2.028 148 c HN -0.466 7.980 8.230 0.043 -0.190 0.477 149 I N -0.048 120.442 120.570 -0.134 0.000 2.208 149 I HA -0.485 nan 4.170 nan 0.000 0.245 149 I C 2.292 178.259 176.117 -0.250 0.000 1.097 149 I CA 2.709 63.847 61.300 -0.270 0.000 1.363 149 I CB -1.568 36.132 38.000 -0.500 0.000 1.051 149 I HN 0.260 8.393 8.210 -0.128 0.000 0.413 150 E N -0.216 119.882 120.200 -0.170 0.000 2.077 150 E HA -0.323 nan 4.350 nan 0.000 0.193 150 E C 2.640 179.185 176.600 -0.092 0.000 0.989 150 E CA 3.021 59.343 56.400 -0.130 0.000 0.800 150 E CB -0.478 29.178 29.700 -0.072 0.000 0.746 150 E HN 0.045 8.250 8.360 -0.142 0.069 0.452 151 S N -0.129 115.555 115.700 -0.027 0.000 2.402 151 S HA -0.239 nan 4.470 nan 0.000 0.229 151 S C 2.364 176.977 174.600 0.022 0.000 1.021 151 S CA 3.792 62.011 58.200 0.032 0.000 0.974 151 S CB -0.544 62.725 63.200 0.115 0.000 0.800 151 S HN -0.050 8.175 8.310 -0.009 0.080 0.484 152 I N 2.638 123.171 120.570 -0.061 0.000 2.179 152 I HA -0.435 nan 4.170 nan 0.000 0.242 152 I C 2.411 178.370 176.117 -0.263 0.000 1.088 152 I CA 3.565 64.742 61.300 -0.204 0.000 1.357 152 I CB -0.344 37.416 38.000 -0.401 0.000 1.051 152 I HN -0.288 7.882 8.210 -0.067 0.000 0.409 153 R N -1.088 119.174 120.500 -0.398 0.000 2.070 153 R HA -0.341 nan 4.340 nan 0.000 0.233 153 R C 1.508 177.723 176.300 -0.141 0.000 1.137 153 R CA 3.309 59.125 56.100 -0.474 0.000 0.945 153 R CB 0.060 30.051 30.300 -0.515 0.000 0.845 153 R HN -0.209 7.837 8.270 -0.374 0.000 0.430 154 N N -4.084 114.566 118.700 -0.084 0.000 2.449 154 N HA -0.074 nan 4.740 nan 0.000 0.191 154 N C 0.315 175.827 175.510 0.003 0.000 1.161 154 N CA -0.330 52.710 53.050 -0.017 0.000 0.863 154 N CB -0.149 38.332 38.487 -0.010 0.000 0.980 154 N HN -0.150 8.168 8.380 -0.104 0.000 0.458 155 G N -2.795 106.003 108.800 -0.002 0.000 2.147 155 G HA2 -0.328 nan 3.960 nan 0.000 0.244 155 G HA3 -0.328 nan 3.960 nan 0.000 0.244 155 G C 0.109 175.036 174.900 0.046 0.000 1.005 155 G CA 0.420 45.533 45.100 0.023 0.000 0.713 155 G HN -0.467 7.622 8.290 -0.034 0.180 0.515 156 T N -4.831 109.758 114.554 0.058 0.000 3.129 156 T HA 0.099 nan 4.350 nan 0.000 0.267 156 T C -0.287 174.479 174.700 0.110 0.000 1.018 156 T CA -1.579 60.559 62.100 0.064 0.000 0.903 156 T CB 0.594 69.483 68.868 0.036 0.000 1.067 156 T HN -0.247 8.174 8.240 0.047 -0.153 0.549 157 Y N 3.359 123.665 120.300 0.011 0.000 2.620 157 Y HA -0.181 nan 4.550 nan 0.000 0.330 157 Y C -1.121 174.833 175.900 0.090 0.000 1.186 157 Y CA 0.513 58.644 58.100 0.050 0.000 1.467 157 Y CB 0.917 39.384 38.460 0.013 0.000 1.262 157 Y HN -0.739 7.615 8.280 0.222 0.059 0.550 158 D N 7.677 127.892 120.400 -0.307 0.000 2.373 158 D HA 0.076 nan 4.640 nan 0.000 0.227 158 D C 0.053 176.079 176.300 -0.455 0.000 1.091 158 D CA -1.653 52.193 54.000 -0.256 0.000 0.840 158 D CB 0.889 41.554 40.800 -0.225 0.000 1.060 158 D HN 0.043 8.219 8.370 -0.323 0.000 0.502 159 H N 3.215 122.144 119.070 -0.235 0.000 2.423 159 H HA -0.189 nan 4.556 nan 0.000 0.297 159 H C 1.798 177.095 175.328 -0.052 0.000 1.075 159 H CA 2.345 58.359 56.048 -0.056 0.000 1.342 159 H CB 0.141 29.999 29.762 0.159 0.000 1.395 159 H HN 0.424 8.840 8.280 0.226 0.000 0.530 160 D N 0.295 120.139 120.400 -0.926 0.000 2.144 160 D HA -0.243 nan 4.640 nan 0.000 0.199 160 D C 2.760 178.814 176.300 -0.410 0.000 0.984 160 D CA 3.556 57.150 54.000 -0.676 0.000 0.834 160 D CB -0.155 40.347 40.800 -0.497 0.000 0.955 160 D HN -0.073 8.061 8.370 -0.798 -0.242 0.465 161 V N -1.514 118.121 119.914 -0.465 0.000 2.453 161 V HA -0.248 nan 4.120 nan 0.000 0.252 161 V C 1.134 176.808 176.094 -0.701 0.000 1.068 161 V CA 2.719 64.642 62.300 -0.628 0.000 1.070 161 V CB -0.282 31.002 31.823 -0.899 0.000 0.664 161 V HN -0.388 7.678 8.190 -0.455 -0.148 0.461 162 Y N -7.541 112.540 120.300 -0.365 0.000 2.557 162 Y HA 0.307 nan 4.550 nan 0.000 0.247 162 Y C 0.244 176.032 175.900 -0.188 0.000 1.164 162 Y CA -1.703 56.175 58.100 -0.370 0.000 1.218 162 Y CB -0.075 37.872 38.460 -0.856 0.000 1.210 162 Y HN -0.560 7.446 8.280 -0.227 0.138 0.529 163 R N 2.220 122.707 120.500 -0.022 0.000 2.083 163 R HA -0.457 nan 4.340 nan 0.000 0.237 163 R C 1.236 177.564 176.300 0.046 0.000 1.137 163 R CA 4.654 60.777 56.100 0.039 0.000 0.951 163 R CB -0.353 29.938 30.300 -0.014 0.000 0.851 163 R HN -0.301 7.764 8.270 -0.131 0.126 0.434 164 D N -2.564 117.842 120.400 0.010 0.000 2.144 164 D HA -0.253 nan 4.640 nan 0.000 0.200 164 D C 1.991 178.318 176.300 0.046 0.000 0.978 164 D CA 3.945 57.960 54.000 0.026 0.000 0.833 164 D CB -0.609 40.193 40.800 0.002 0.000 0.961 164 D HN 0.206 8.558 8.370 -0.030 0.000 0.470 165 E N 1.058 121.289 120.200 0.052 0.000 2.031 165 E HA -0.302 nan 4.350 nan 0.000 0.193 165 E C 1.635 178.310 176.600 0.124 0.000 0.994 165 E CA 2.826 59.280 56.400 0.090 0.000 0.800 165 E CB -0.011 29.760 29.700 0.118 0.000 0.752 165 E HN -0.252 8.125 8.360 0.028 0.000 0.447 166 A N -0.320 122.596 122.820 0.159 0.000 1.877 166 A HA -0.229 nan 4.320 nan 0.000 0.216 166 A C 2.310 179.912 177.584 0.030 0.000 1.186 166 A CA 3.197 55.339 52.037 0.174 0.000 0.620 166 A CB -0.618 18.530 19.000 0.247 0.000 0.822 166 A HN 0.121 8.364 8.150 0.155 0.000 0.443 167 L N -2.482 118.756 121.223 0.024 0.000 2.131 167 L HA -0.508 nan 4.340 nan 0.000 0.210 167 L C 2.191 179.069 176.870 0.013 0.000 1.092 167 L CA 2.981 57.815 54.840 -0.010 0.000 0.759 167 L CB -0.673 41.448 42.059 0.103 0.000 0.903 167 L HN 0.406 8.570 8.230 0.066 0.106 0.435 168 N N -0.576 118.151 118.700 0.044 0.000 2.039 168 N HA -0.368 nan 4.740 nan 0.000 0.193 168 N C 2.077 177.605 175.510 0.031 0.000 1.044 168 N CA 3.606 56.689 53.050 0.055 0.000 0.847 168 N CB -0.088 38.433 38.487 0.057 0.000 1.030 168 N HN -0.082 8.331 8.380 0.055 0.000 0.422 169 N N -1.169 117.551 118.700 0.033 0.000 2.149 169 N HA -0.350 nan 4.740 nan 0.000 0.188 169 N C 1.212 176.692 175.510 -0.050 0.000 1.019 169 N CA 2.995 56.078 53.050 0.056 0.000 0.857 169 N CB 0.132 38.712 38.487 0.154 0.000 0.997 169 N HN -0.332 8.080 8.380 0.053 0.000 0.426 170 R N -1.973 118.347 120.500 -0.300 0.000 2.080 170 R HA -0.108 nan 4.340 nan 0.000 0.222 170 R C 0.801 176.768 176.300 -0.555 0.000 1.107 170 R CA 2.441 58.063 56.100 -0.796 0.000 0.980 170 R CB 0.730 30.299 30.300 -1.218 0.000 0.879 170 R HN -0.251 7.849 8.270 -0.237 0.028 0.439 171 F N -2.962 116.909 119.950 -0.131 0.000 2.403 171 F HA 0.070 nan 4.527 nan 0.000 0.263 171 F C 1.531 177.310 175.800 -0.036 0.000 1.020 171 F CA 0.876 58.829 58.000 -0.077 0.000 1.091 171 F CB 0.095 39.063 39.000 -0.054 0.000 1.141 171 F HN -0.415 7.782 8.300 -0.171 0.000 0.633 172 Q N -1.402 118.517 119.800 0.198 0.000 1.992 172 Q HA -0.444 nan 4.340 nan 0.000 0.216 172 Q C 2.237 178.287 176.000 0.083 0.000 1.047 172 Q CA 2.799 58.669 55.803 0.112 0.000 0.899 172 Q CB 0.004 28.792 28.738 0.083 0.000 1.021 172 Q HN -0.334 8.067 8.270 0.218 0.000 0.421 173 I N -3.618 116.993 120.570 0.069 0.000 4.809 173 I HA -0.464 nan 4.170 nan 0.000 0.047 173 I C 0.670 176.817 176.117 0.050 0.000 0.632 173 I CA 2.588 63.923 61.300 0.059 0.000 0.472 173 I CB -0.844 37.194 38.000 0.063 0.000 0.481 173 I HN -0.078 8.172 8.210 0.066 0.000 0.157 174 K N -1.596 118.833 120.400 0.049 0.000 2.929 174 K HA 0.220 nan 4.320 nan 0.000 0.155 174 K C -0.296 176.325 176.600 0.035 0.000 1.096 174 K CA -0.113 56.197 56.287 0.038 0.000 1.123 174 K CB 1.025 33.546 32.500 0.034 0.000 0.757 174 K HN 0.211 8.496 8.250 0.057 0.000 0.405 175 G N 0.000 108.824 108.800 0.040 0.000 5.446 175 G HA2 0.000 nan 3.960 nan 0.000 0.244 175 G HA3 0.000 nan 3.960 nan 0.000 0.244 175 G CA 0.000 45.119 45.100 0.032 0.000 0.502 175 G HN 0.000 8.320 8.290 0.050 0.000 0.925