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 3eym_1_D 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 FQ 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 -0.001 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 L N -0.518 120.690 121.223 -0.024 0.000 2.351 2 L HA -0.017 4.322 4.340 -0.001 0.000 0.220 2 L C 1.923 178.573 176.870 -0.368 0.000 1.127 2 L CA 1.339 56.034 54.840 -0.241 0.000 0.786 2 L CB -0.296 41.495 42.059 -0.447 0.000 0.914 2 L HN 0.464 nan 8.230 nan 0.000 0.443 3 F N -1.248 118.705 119.950 0.005 0.000 2.704 3 F HA 0.298 4.824 4.527 -0.001 0.000 0.304 3 F C 1.782 177.622 175.800 0.068 0.000 1.094 3 F CA 0.472 58.492 58.000 0.033 0.000 1.275 3 F CB 0.465 39.483 39.000 0.029 0.000 1.073 3 F HN 0.059 nan 8.300 nan 0.000 0.586 4 G N 0.374 109.262 108.800 0.147 0.000 2.159 4 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.256 4 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.256 4 G C 1.001 175.844 174.900 -0.096 0.000 0.977 4 G CA 0.437 45.601 45.100 0.107 0.000 0.652 4 G HN 0.548 nan 8.290 nan 0.000 0.531 5 A N -0.522 122.104 122.820 -0.324 0.000 1.919 5 A HA 0.687 5.006 4.320 -0.001 0.000 0.211 5 A C 1.105 178.299 177.584 -0.651 0.000 1.310 5 A CA 0.839 52.284 52.037 -0.986 0.000 0.651 5 A CB 0.192 18.813 19.000 -0.632 0.000 0.996 5 A HN 0.654 nan 8.150 nan 0.000 0.479 6 I N 0.143 120.513 120.570 -0.333 0.000 2.371 6 I HA 0.371 4.541 4.170 -0.001 0.000 0.290 6 I C 1.067 177.064 176.117 -0.201 0.000 1.028 6 I CA 0.391 61.539 61.300 -0.254 0.000 1.345 6 I CB 1.163 39.067 38.000 -0.160 0.000 1.407 6 I HN 0.577 nan 8.210 nan 0.000 0.501 7 A N 4.384 127.085 122.820 -0.200 0.000 2.832 7 A HA -0.149 4.170 4.320 -0.001 0.000 0.280 7 A C 0.732 178.234 177.584 -0.135 0.000 1.464 7 A CA 1.043 52.994 52.037 -0.144 0.000 0.804 7 A CB -2.064 16.872 19.000 -0.106 0.000 1.020 7 A HN 1.018 nan 8.150 nan 0.000 0.563 8 G N -1.312 107.368 108.800 -0.200 0.000 3.359 8 G HA2 0.532 4.492 3.960 -0.001 0.000 0.187 8 G HA3 0.532 4.492 3.960 -0.001 0.000 0.187 8 G C 0.610 175.423 174.900 -0.144 0.000 1.294 8 G CA 0.184 45.189 45.100 -0.158 0.000 0.769 8 G HN 1.122 nan 8.290 nan 0.000 0.733 9 F N 0.421 120.297 119.950 -0.123 0.000 2.546 9 F HA 0.410 4.936 4.527 -0.001 0.000 0.298 9 F C 0.757 176.458 175.800 -0.165 0.000 1.120 9 F CA -0.142 57.768 58.000 -0.150 0.000 1.456 9 F CB -0.345 38.534 39.000 -0.201 0.000 1.088 9 F HN -0.144 nan 8.300 nan 0.000 0.572 10 I N 1.647 121.944 120.570 -0.455 0.000 2.306 10 I HA 0.115 4.284 4.170 -0.001 0.000 0.288 10 I C 1.234 177.212 176.117 -0.230 0.000 1.036 10 I CA -0.365 60.733 61.300 -0.337 0.000 1.221 10 I CB 1.238 38.931 38.000 -0.513 0.000 1.385 10 I HN -0.026 nan 8.210 nan 0.000 0.472 11 E N 5.260 125.387 120.200 -0.122 0.000 2.114 11 E HA -0.228 4.122 4.350 -0.001 0.000 0.199 11 E C -0.122 176.417 176.600 -0.102 0.000 1.008 11 E CA 1.792 58.143 56.400 -0.081 0.000 0.810 11 E CB 0.147 29.830 29.700 -0.029 0.000 0.739 11 E HN 0.883 nan 8.360 nan 0.000 0.456 12 N N -3.292 115.330 118.700 -0.130 0.000 3.185 12 N HA 0.359 5.099 4.740 -0.001 0.000 0.238 12 N C -0.411 174.956 175.510 -0.239 0.000 1.451 12 N CA -0.402 52.565 53.050 -0.139 0.000 0.888 12 N CB 0.617 39.071 38.487 -0.056 0.000 1.413 12 N HN 0.029 nan 8.380 nan 0.000 0.511 13 G N -1.533 107.142 108.800 -0.209 0.000 2.562 13 G HA2 0.422 4.381 3.960 -0.001 0.000 0.275 13 G HA3 0.422 4.381 3.960 -0.001 0.000 0.275 13 G C -1.240 173.644 174.900 -0.027 0.000 1.196 13 G CA -0.520 44.423 45.100 -0.262 0.000 0.908 13 G HN 0.420 nan 8.290 nan 0.000 0.524 14 W N 0.597 121.846 121.300 -0.084 0.000 2.338 14 W HA 0.406 5.066 4.660 -0.001 0.000 0.315 14 W C 0.812 177.289 176.519 -0.070 0.000 1.005 14 W CA -1.324 55.983 57.345 -0.064 0.000 1.380 14 W CB 1.006 30.437 29.460 -0.048 0.000 1.235 14 W HN 0.852 nan 8.180 nan 0.000 0.409 15 E N 1.363 121.649 120.200 0.144 0.000 2.265 15 E HA -0.104 4.246 4.350 -0.001 0.000 0.196 15 E C 2.041 178.669 176.600 0.047 0.000 0.996 15 E CA 1.280 57.713 56.400 0.054 0.000 0.832 15 E CB 0.136 29.850 29.700 0.024 0.000 0.756 15 E HN 0.587 nan 8.360 nan 0.000 0.491 16 G N 0.269 109.103 108.800 0.056 0.000 3.088 16 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.212 16 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.212 16 G C 0.459 175.375 174.900 0.027 0.000 1.173 16 G CA -0.395 44.709 45.100 0.007 0.000 0.779 16 G HN 0.151 nan 8.290 nan 0.000 0.540 17 M N 1.954 121.612 119.600 0.097 0.000 2.289 17 M HA 0.403 4.882 4.480 -0.001 0.000 0.354 17 M C 0.683 177.035 176.300 0.087 0.000 1.210 17 M CA -0.555 54.817 55.300 0.120 0.000 1.174 17 M CB 0.385 33.132 32.600 0.245 0.000 1.297 17 M HN 0.190 nan 8.290 nan 0.000 0.423 18 I N 0.518 121.127 120.570 0.065 0.000 3.928 18 I HA 0.256 4.425 4.170 -0.001 0.000 0.335 18 I C 0.192 176.354 176.117 0.075 0.000 1.325 18 I CA -0.113 61.221 61.300 0.056 0.000 1.107 18 I CB -0.075 37.946 38.000 0.035 0.000 1.014 18 I HN 0.491 nan 8.210 nan 0.000 0.400 19 D N 0.161 120.618 120.400 0.096 0.000 2.540 19 D HA 0.385 5.024 4.640 -0.001 0.000 0.229 19 D C 0.517 176.893 176.300 0.127 0.000 1.250 19 D CA -0.071 53.989 54.000 0.099 0.000 0.817 19 D CB 0.735 41.584 40.800 0.081 0.000 1.060 19 D HN 0.351 nan 8.370 nan 0.000 0.508 20 G N -0.601 108.302 108.800 0.171 0.000 2.451 20 G HA2 0.284 4.243 3.960 -0.001 0.000 0.292 20 G HA3 0.284 4.243 3.960 -0.001 0.000 0.292 20 G C -1.149 173.935 174.900 0.307 0.000 1.427 20 G CA -0.828 44.400 45.100 0.214 0.000 0.792 20 G HN -0.060 nan 8.290 nan 0.000 0.498 21 W N -0.494 120.727 121.300 -0.132 0.000 2.704 21 W HA 0.398 5.058 4.660 -0.001 0.000 0.266 21 W C 0.111 176.209 176.519 -0.703 0.000 1.266 21 W CA -0.096 56.989 57.345 -0.434 0.000 1.377 21 W CB -0.207 28.928 29.460 -0.542 0.000 1.082 21 W HN 0.385 nan 8.180 nan 0.000 0.608 22 Y N -0.944 119.459 120.300 0.172 0.000 2.581 22 Y HA 0.750 5.300 4.550 -0.001 0.000 0.345 22 Y C 0.750 176.651 175.900 0.001 0.000 1.036 22 Y CA -0.843 57.266 58.100 0.015 0.000 1.042 22 Y CB 1.609 40.044 38.460 -0.041 0.000 1.289 22 Y HN -0.165 nan 8.280 nan 0.000 0.471 23 G N 0.219 109.051 108.800 0.053 0.000 2.356 23 G HA2 0.485 4.445 3.960 -0.001 0.000 0.281 23 G HA3 0.485 4.445 3.960 -0.001 0.000 0.281 23 G C -2.350 172.422 174.900 -0.212 0.000 1.246 23 G CA -0.956 44.080 45.100 -0.107 0.000 0.889 23 G HN 0.293 nan 8.290 nan 0.000 0.486 24 F N 0.195 120.389 119.950 0.407 0.000 2.551 24 F HA 0.816 5.342 4.527 -0.001 0.000 0.316 24 F C 0.473 176.415 175.800 0.236 0.000 1.089 24 F CA -0.830 57.396 58.000 0.377 0.000 0.915 24 F CB 2.374 41.532 39.000 0.263 0.000 1.186 24 F HN 0.224 nan 8.300 nan 0.000 0.456 25 R N 0.714 121.439 120.500 0.376 0.000 2.670 25 R HA 0.654 4.994 4.340 -0.001 0.000 0.289 25 R C -1.343 175.068 176.300 0.184 0.000 0.965 25 R CA -1.111 55.019 56.100 0.049 0.000 0.899 25 R CB 2.350 32.480 30.300 -0.283 0.000 1.173 25 R HN 0.943 nan 8.270 nan 0.000 0.456 26 H N -1.006 118.090 119.070 0.044 0.000 2.990 26 H HA 0.417 4.972 4.556 -0.001 0.000 0.343 26 H C -1.494 173.829 175.328 -0.008 0.000 1.270 26 H CA -1.013 55.055 56.048 0.033 0.000 1.118 26 H CB 1.853 31.625 29.762 0.017 0.000 1.861 26 H HN 0.431 nan 8.280 nan 0.000 0.544 27 Q N 1.926 121.819 119.800 0.155 0.000 2.275 27 Q HA 0.313 4.652 4.340 -0.001 0.000 0.258 27 Q C -1.641 174.413 176.000 0.091 0.000 0.960 27 Q CA -0.840 55.018 55.803 0.091 0.000 0.801 27 Q CB 1.474 30.212 28.738 -0.001 0.000 1.302 27 Q HN 0.926 nan 8.270 nan 0.000 0.433 28 N N 0.494 119.262 118.700 0.114 0.000 3.091 28 N HA 0.292 5.031 4.740 -0.001 0.000 0.329 28 N C 0.454 175.981 175.510 0.029 0.000 1.430 28 N CA -0.105 52.969 53.050 0.039 0.000 0.755 28 N CB 0.314 38.811 38.487 0.018 0.000 1.626 28 N HN 0.432 nan 8.380 nan 0.000 0.614 29 S N -1.207 114.502 115.700 0.016 0.000 2.442 29 S HA -0.105 4.364 4.470 -0.001 0.000 0.236 29 S C 0.829 175.442 174.600 0.020 0.000 1.007 29 S CA 0.868 59.077 58.200 0.015 0.000 0.965 29 S CB -0.624 62.585 63.200 0.016 0.000 0.773 29 S HN 0.680 nan 8.310 nan 0.000 0.504 30 E N 1.323 121.542 120.200 0.031 0.000 2.502 30 E HA 0.388 4.738 4.350 -0.001 0.000 0.194 30 E C 1.107 177.729 176.600 0.035 0.000 1.062 30 E CA 0.122 56.543 56.400 0.034 0.000 0.867 30 E CB 0.070 29.795 29.700 0.041 0.000 0.888 30 E HN 0.662 nan 8.360 nan 0.000 0.510 31 G N 0.927 109.747 108.800 0.033 0.000 2.342 31 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.220 31 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.220 31 G C -0.181 174.711 174.900 -0.013 0.000 1.243 31 G CA -0.481 44.622 45.100 0.006 0.000 1.083 31 G HN 0.164 nan 8.290 nan 0.000 0.500 32 T N -1.818 112.683 114.554 -0.088 0.000 2.952 32 T HA 0.937 5.286 4.350 -0.001 0.000 0.286 32 T C 0.424 174.901 174.700 -0.372 0.000 1.024 32 T CA 0.498 62.458 62.100 -0.234 0.000 1.029 32 T CB 1.921 70.674 68.868 -0.191 0.000 1.094 32 T HN 2.410 nan 8.240 nan 0.000 0.515 33 G N -0.315 108.039 108.800 -0.744 0.000 2.623 33 G HA2 0.575 4.534 3.960 -0.001 0.000 0.290 33 G HA3 0.575 4.534 3.960 -0.001 0.000 0.290 33 G C -2.087 172.580 174.900 -0.388 0.000 1.437 33 G CA -0.922 43.838 45.100 -0.567 0.000 0.798 33 G HN 0.941 nan 8.290 nan 0.000 0.488 34 Q N -0.773 118.964 119.800 -0.105 0.000 2.340 34 Q HA 0.722 5.061 4.340 -0.001 0.000 0.276 34 Q C -1.413 174.657 176.000 0.117 0.000 1.048 34 Q CA -0.781 55.012 55.803 -0.017 0.000 0.832 34 Q CB 2.303 30.976 28.738 -0.108 0.000 1.373 34 Q HN 1.610 nan 8.270 nan 0.000 0.409 35 A N 1.823 124.780 122.820 0.229 0.000 2.540 35 A HA 0.816 5.136 4.320 -0.001 0.000 0.297 35 A C -1.301 176.484 177.584 0.334 0.000 1.056 35 A CA -0.139 52.051 52.037 0.254 0.000 0.700 35 A CB 1.398 20.543 19.000 0.241 0.000 1.280 35 A HN 0.921 nan 8.150 nan 0.000 0.398 36 A N 1.078 124.048 122.820 0.250 0.000 2.407 36 A HA 0.538 4.857 4.320 -0.001 0.000 0.248 36 A C -0.084 177.666 177.584 0.277 0.000 1.082 36 A CA 0.278 52.459 52.037 0.239 0.000 0.785 36 A CB 0.086 19.193 19.000 0.178 0.000 1.020 36 A HN 0.907 nan 8.150 nan 0.000 0.489 37 D N 1.686 122.234 120.400 0.248 0.000 2.317 37 D HA 0.392 5.032 4.640 -0.001 0.000 0.234 37 D C 0.751 177.157 176.300 0.176 0.000 1.112 37 D CA -0.275 53.877 54.000 0.254 0.000 0.840 37 D CB 0.437 41.359 40.800 0.204 0.000 1.078 37 D HN 0.359 nan 8.370 nan 0.000 0.486 38 L N 3.462 124.768 121.223 0.137 0.000 2.131 38 L HA 0.008 4.347 4.340 -0.001 0.000 0.206 38 L C 2.398 179.297 176.870 0.048 0.000 1.087 38 L CA 0.465 55.352 54.840 0.079 0.000 0.767 38 L CB -0.248 41.846 42.059 0.058 0.000 0.917 38 L HN 0.486 nan 8.230 nan 0.000 0.441 39 K N 0.286 120.719 120.400 0.055 0.000 2.026 39 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 39 K C 2.416 179.018 176.600 0.003 0.000 1.048 39 K CA 1.867 58.168 56.287 0.024 0.000 0.929 39 K CB 0.020 32.538 32.500 0.030 0.000 0.713 39 K HN 0.362 nan 8.250 nan 0.000 0.439 40 S N -0.337 115.370 115.700 0.013 0.000 2.371 40 S HA -0.099 4.371 4.470 -0.001 0.000 0.224 40 S C 2.044 176.698 174.600 0.089 0.000 1.029 40 S CA 1.595 59.769 58.200 -0.044 0.000 0.978 40 S CB -0.662 62.416 63.200 -0.202 0.000 0.833 40 S HN 0.194 nan 8.310 nan 0.000 0.466 41 T N 1.940 116.620 114.554 0.210 0.000 2.665 41 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 41 T C 1.973 176.566 174.700 -0.178 0.000 1.035 41 T CA 1.988 64.146 62.100 0.097 0.000 1.151 41 T CB -0.565 68.305 68.868 0.003 0.000 0.862 41 T HN 0.398 nan 8.240 nan 0.000 0.438 42 Q N 0.760 120.490 119.800 -0.118 0.000 2.119 42 Q HA 0.105 4.444 4.340 -0.001 0.000 0.201 42 Q C 2.314 178.238 176.000 -0.128 0.000 0.972 42 Q CA 1.582 57.297 55.803 -0.147 0.000 0.847 42 Q CB -0.760 27.928 28.738 -0.082 0.000 0.903 42 Q HN 0.541 nan 8.270 nan 0.000 0.433 43 A N 0.229 123.002 122.820 -0.077 0.000 1.858 43 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 43 A C 2.285 179.833 177.584 -0.060 0.000 1.190 43 A CA 2.160 54.161 52.037 -0.061 0.000 0.617 43 A CB -1.312 17.655 19.000 -0.056 0.000 0.827 43 A HN 0.467 nan 8.150 nan 0.000 0.443 44 A N -0.195 122.608 122.820 -0.028 0.000 1.883 44 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 44 A C 2.156 179.656 177.584 -0.140 0.000 1.186 44 A CA 1.738 53.788 52.037 0.022 0.000 0.624 44 A CB -0.685 18.491 19.000 0.293 0.000 0.822 44 A HN 0.523 nan 8.150 nan 0.000 0.444 45 I N -0.440 119.886 120.570 -0.407 0.000 2.315 45 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 45 I C 1.843 177.853 176.117 -0.179 0.000 1.117 45 I CA 1.396 62.428 61.300 -0.446 0.000 1.404 45 I CB -0.401 37.235 38.000 -0.607 0.000 1.071 45 I HN 0.251 nan 8.210 nan 0.000 0.419 46 D N 0.472 120.792 120.400 -0.133 0.000 2.117 46 D HA -0.168 4.472 4.640 -0.001 0.000 0.198 46 D C 2.267 178.550 176.300 -0.028 0.000 0.982 46 D CA 1.172 55.130 54.000 -0.069 0.000 0.828 46 D CB -0.158 40.608 40.800 -0.056 0.000 0.967 46 D HN 0.407 nan 8.370 nan 0.000 0.464 47 Q N 0.081 119.872 119.800 -0.015 0.000 2.046 47 Q HA -0.059 4.280 4.340 -0.001 0.000 0.200 47 Q C 2.498 178.525 176.000 0.044 0.000 0.975 47 Q CA 0.755 56.572 55.803 0.025 0.000 0.836 47 Q CB -0.004 28.753 28.738 0.033 0.000 0.896 47 Q HN 0.314 nan 8.270 nan 0.000 0.428 48 I N 1.327 121.923 120.570 0.044 0.000 2.208 48 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 48 I C 1.835 177.984 176.117 0.053 0.000 1.097 48 I CA 0.850 62.194 61.300 0.072 0.000 1.363 48 I CB -0.373 37.704 38.000 0.128 0.000 1.051 48 I HN 0.260 nan 8.210 nan 0.000 0.413 49 N N 1.121 119.834 118.700 0.021 0.000 2.166 49 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 49 N C 1.915 177.439 175.510 0.023 0.000 1.019 49 N CA 1.581 54.641 53.050 0.017 0.000 0.856 49 N CB -0.712 37.772 38.487 -0.005 0.000 0.993 49 N HN 0.444 nan 8.380 nan 0.000 0.426 50 G N 1.646 110.460 108.800 0.024 0.000 2.459 50 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 50 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 50 G C 1.632 176.556 174.900 0.040 0.000 1.183 50 G CA 0.787 45.904 45.100 0.029 0.000 0.776 50 G HN 0.290 nan 8.290 nan 0.000 0.552 51 K N -0.573 119.862 120.400 0.058 0.000 2.034 51 K HA -0.129 4.191 4.320 -0.001 0.000 0.214 51 K C 2.456 179.086 176.600 0.050 0.000 1.051 51 K CA 1.504 57.831 56.287 0.067 0.000 0.931 51 K CB -0.401 32.154 32.500 0.092 0.000 0.715 51 K HN 0.266 nan 8.250 nan 0.000 0.446 52 L N 1.864 123.116 121.223 0.047 0.000 2.046 52 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 52 L C 1.453 178.339 176.870 0.027 0.000 1.077 52 L CA 1.776 56.639 54.840 0.037 0.000 0.747 52 L CB -0.457 41.625 42.059 0.038 0.000 0.896 52 L HN 0.178 nan 8.230 nan 0.000 0.432 53 N N -0.471 118.243 118.700 0.024 0.000 2.459 53 N HA -0.150 4.590 4.740 -0.001 0.000 0.181 53 N C 1.883 177.404 175.510 0.017 0.000 1.046 53 N CA 0.786 53.846 53.050 0.017 0.000 0.904 53 N CB -0.194 38.302 38.487 0.014 0.000 0.964 53 N HN 0.370 nan 8.380 nan 0.000 0.444 54 R N -0.014 120.500 120.500 0.022 0.000 2.189 54 R HA 0.175 4.514 4.340 -0.001 0.000 0.203 54 R C 1.592 177.906 176.300 0.023 0.000 1.012 54 R CA 0.336 56.450 56.100 0.022 0.000 1.015 54 R CB 0.214 30.530 30.300 0.026 0.000 0.938 54 R HN -0.088 nan 8.270 nan 0.000 0.472 55 V N 0.082 120.011 119.914 0.024 0.000 2.599 55 V HA 0.007 4.126 4.120 -0.001 0.000 0.245 55 V C 1.699 177.799 176.094 0.011 0.000 1.046 55 V CA 1.135 63.449 62.300 0.023 0.000 1.065 55 V CB 0.003 31.843 31.823 0.027 0.000 0.703 55 V HN 0.264 nan 8.190 nan 0.000 0.464 56 I N -0.115 120.460 120.570 0.009 0.000 3.793 56 I HA 0.088 4.257 4.170 -0.001 0.000 0.315 56 I C 1.024 177.138 176.117 -0.005 0.000 1.275 56 I CA 0.318 61.617 61.300 -0.000 0.000 1.214 56 I CB 0.217 38.219 38.000 0.003 0.000 1.018 56 I HN 0.320 nan 8.210 nan 0.000 0.439 57 E N 1.669 121.868 120.200 -0.001 0.000 2.283 57 E HA 0.183 4.533 4.350 -0.001 0.000 0.271 57 E C -0.101 176.493 176.600 -0.010 0.000 1.031 57 E CA -0.492 55.906 56.400 -0.003 0.000 0.868 57 E CB 0.627 30.330 29.700 0.005 0.000 1.094 57 E HN -0.011 nan 8.360 nan 0.000 0.401 58 K N 1.441 121.833 120.400 -0.013 0.000 3.200 58 K HA -0.119 4.201 4.320 -0.001 0.000 0.272 58 K C -0.817 175.759 176.600 -0.040 0.000 1.150 58 K CA 0.638 56.914 56.287 -0.018 0.000 0.801 58 K CB -2.192 30.304 32.500 -0.006 0.000 1.269 58 K HN 0.837 nan 8.250 nan 0.000 0.500 59 T N 0.371 114.893 114.554 -0.054 0.000 2.822 59 T HA 0.049 4.398 4.350 -0.001 0.000 0.288 59 T C 0.443 175.091 174.700 -0.087 0.000 0.991 59 T CA -0.152 61.897 62.100 -0.085 0.000 1.176 59 T CB 0.231 69.047 68.868 -0.086 0.000 0.951 59 T HN 0.354 nan 8.240 nan 0.000 0.526 60 N N 2.190 120.824 118.700 -0.110 0.000 2.503 60 N HA 0.221 4.960 4.740 -0.001 0.000 0.267 60 N C -0.356 175.057 175.510 -0.161 0.000 1.214 60 N CA -0.983 52.003 53.050 -0.107 0.000 0.959 60 N CB 0.520 38.952 38.487 -0.092 0.000 1.142 60 N HN 0.882 nan 8.380 nan 0.000 0.455 61 E N -0.240 119.845 120.200 -0.192 0.000 2.183 61 E HA 0.523 4.873 4.350 -0.001 0.000 0.271 61 E C -1.123 175.169 176.600 -0.513 0.000 0.919 61 E CA -1.035 55.147 56.400 -0.363 0.000 0.781 61 E CB 1.387 30.850 29.700 -0.395 0.000 1.140 61 E HN 0.355 nan 8.360 nan 0.000 0.402 62 K N 2.374 122.420 120.400 -0.589 0.000 2.316 62 K HA 0.431 4.751 4.320 -0.001 0.000 0.251 62 K C -1.211 175.022 176.600 -0.613 0.000 0.934 62 K CA -0.449 55.552 56.287 -0.477 0.000 0.802 62 K CB 1.114 33.478 32.500 -0.226 0.000 1.171 62 K HN 0.443 nan 8.250 nan 0.000 0.426 63 F N -0.355 119.607 119.950 0.020 0.000 2.243 63 F HA 0.254 4.781 4.527 -0.001 0.000 0.205 63 F C 0.444 176.292 175.800 0.079 0.000 1.141 63 F CA -0.091 57.936 58.000 0.044 0.000 1.193 63 F CB -0.601 38.428 39.000 0.049 0.000 1.576 63 F HN 0.426 nan 8.300 nan 0.000 0.484 64 H N 1.298 120.502 119.070 0.223 0.000 2.899 64 H HA 0.306 4.862 4.556 -0.001 0.000 0.303 64 H C -0.390 174.982 175.328 0.073 0.000 1.042 64 H CA 0.204 56.317 56.048 0.108 0.000 1.479 64 H CB 0.220 30.030 29.762 0.081 0.000 1.493 64 H HN 0.303 nan 8.280 nan 0.000 0.534 65 Q N 3.211 122.822 119.800 -0.315 0.000 3.274 65 Q HA 0.444 4.784 4.340 -0.001 0.000 0.240 65 Q C -0.065 175.745 176.000 -0.316 0.000 1.075 65 Q CA -1.050 54.620 55.803 -0.221 0.000 0.702 65 Q CB 1.175 29.845 28.738 -0.114 0.000 3.188 65 Q HN 0.720 nan 8.270 nan 0.000 0.369 66 I N -1.415 119.062 120.570 -0.156 0.000 2.783 66 I HA 0.443 4.612 4.170 -0.001 0.000 0.312 66 I C -0.186 175.864 176.117 -0.112 0.000 0.988 66 I CA -1.060 60.178 61.300 -0.104 0.000 1.182 66 I CB 1.010 39.011 38.000 0.001 0.000 1.368 66 I HN 0.251 nan 8.210 nan 0.000 0.511 67 E N 2.753 122.894 120.200 -0.098 0.000 2.383 67 E HA 0.188 4.538 4.350 -0.001 0.000 0.264 67 E C -0.377 176.073 176.600 -0.250 0.000 1.050 67 E CA 0.014 56.284 56.400 -0.218 0.000 0.896 67 E CB 1.202 30.714 29.700 -0.313 0.000 0.982 67 E HN 0.582 nan 8.360 nan 0.000 0.424 68 K N 0.934 121.132 120.400 -0.338 0.000 2.477 68 K HA 0.201 4.520 4.320 -0.001 0.000 0.208 68 K C -0.148 176.322 176.600 -0.217 0.000 1.117 68 K CA 0.078 56.266 56.287 -0.165 0.000 1.039 68 K CB 1.101 33.564 32.500 -0.062 0.000 0.937 68 K HN 0.379 nan 8.250 nan 0.000 0.570 69 E N 0.159 120.022 120.200 -0.561 0.000 2.340 69 E HA 0.461 4.811 4.350 -0.001 0.000 0.273 69 E C -1.455 174.703 176.600 -0.737 0.000 0.891 69 E CA -0.747 55.437 56.400 -0.360 0.000 0.757 69 E CB 1.958 31.557 29.700 -0.170 0.000 1.231 69 E HN -0.139 nan 8.360 nan 0.000 0.439 70 F N 0.458 120.415 119.950 0.012 0.000 2.569 70 F HA 0.145 4.672 4.527 -0.001 0.000 0.312 70 F C 1.187 176.994 175.800 0.012 0.000 1.109 70 F CA -0.682 57.326 58.000 0.013 0.000 0.919 70 F CB 2.001 41.009 39.000 0.014 0.000 1.211 70 F HN 0.489 nan 8.300 nan 0.000 0.446 71 S N 0.756 116.553 115.700 0.162 0.000 2.436 71 S HA 0.047 4.516 4.470 -0.001 0.000 0.228 71 S C 0.132 174.792 174.600 0.100 0.000 1.014 71 S CA 0.668 58.926 58.200 0.097 0.000 0.950 71 S CB -0.453 62.783 63.200 0.060 0.000 0.784 71 S HN 0.752 nan 8.310 nan 0.000 0.504 72 E N -0.144 120.131 120.200 0.124 0.000 2.383 72 E HA 0.592 4.942 4.350 -0.001 0.000 0.275 72 E C -1.435 175.201 176.600 0.060 0.000 0.918 72 E CA -1.223 55.224 56.400 0.078 0.000 0.764 72 E CB 1.689 31.424 29.700 0.058 0.000 1.252 72 E HN -0.065 nan 8.360 nan 0.000 0.449 73 V N 2.076 122.005 119.914 0.025 0.000 2.585 73 V HA -0.027 4.092 4.120 -0.001 0.000 0.296 73 V C 0.452 176.533 176.094 -0.023 0.000 1.035 73 V CA 0.853 63.146 62.300 -0.011 0.000 1.084 73 V CB 0.539 32.356 31.823 -0.010 0.000 0.953 73 V HN 0.842 nan 8.190 nan 0.000 0.483 74 E N 3.098 123.261 120.200 -0.062 0.000 2.535 74 E HA 0.398 4.748 4.350 -0.001 0.000 0.216 74 E C 1.016 177.577 176.600 -0.064 0.000 0.845 74 E CA 0.462 56.831 56.400 -0.053 0.000 1.306 74 E CB 1.117 30.787 29.700 -0.051 0.000 1.291 74 E HN 0.953 nan 8.360 nan 0.000 0.635 75 G N 2.245 110.992 108.800 -0.089 0.000 2.578 75 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.232 75 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.232 75 G C 0.575 175.422 174.900 -0.088 0.000 1.176 75 G CA 0.151 45.205 45.100 -0.077 0.000 0.968 75 G HN 0.145 nan 8.290 nan 0.000 0.583 76 R N 0.125 120.586 120.500 -0.065 0.000 2.115 76 R HA -0.156 4.184 4.340 -0.001 0.000 0.239 76 R C 2.825 179.085 176.300 -0.067 0.000 1.133 76 R CA 2.662 58.725 56.100 -0.062 0.000 0.935 76 R CB -0.521 29.752 30.300 -0.045 0.000 0.853 76 R HN 0.560 nan 8.270 nan 0.000 0.433 77 I N 0.872 121.406 120.570 -0.058 0.000 2.127 77 I HA -0.294 3.875 4.170 -0.001 0.000 0.241 77 I C 2.576 178.635 176.117 -0.096 0.000 1.075 77 I CA 1.545 62.816 61.300 -0.048 0.000 1.334 77 I CB -1.662 36.327 38.000 -0.019 0.000 1.040 77 I HN 0.458 nan 8.210 nan 0.000 0.405 78 Q N 0.742 120.427 119.800 -0.192 0.000 2.124 78 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 78 Q C 1.792 177.610 176.000 -0.304 0.000 0.977 78 Q CA 1.683 57.233 55.803 -0.421 0.000 0.850 78 Q CB 0.089 28.446 28.738 -0.634 0.000 0.901 78 Q HN 0.453 nan 8.270 nan 0.000 0.429 79 D N 0.474 120.768 120.400 -0.176 0.000 2.104 79 D HA -0.190 4.450 4.640 -0.001 0.000 0.194 79 D C 1.864 178.148 176.300 -0.027 0.000 0.994 79 D CA 0.873 54.815 54.000 -0.097 0.000 0.830 79 D CB -0.257 40.491 40.800 -0.087 0.000 0.959 79 D HN 0.224 nan 8.370 nan 0.000 0.452 80 L N 1.309 122.517 121.223 -0.025 0.000 2.046 80 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 80 L C 2.003 178.926 176.870 0.089 0.000 1.077 80 L CA 1.729 56.593 54.840 0.041 0.000 0.747 80 L CB -0.472 41.596 42.059 0.016 0.000 0.896 80 L HN -0.021 nan 8.230 nan 0.000 0.432 81 E N -0.745 119.483 120.200 0.047 0.000 2.077 81 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 81 E C 2.148 178.830 176.600 0.138 0.000 0.989 81 E CA 1.473 57.940 56.400 0.111 0.000 0.800 81 E CB -0.048 29.759 29.700 0.178 0.000 0.746 81 E HN 0.469 nan 8.360 nan 0.000 0.452 82 K N -0.207 120.247 120.400 0.090 0.000 2.057 82 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 82 K C 2.022 178.699 176.600 0.127 0.000 1.050 82 K CA 1.076 57.435 56.287 0.119 0.000 0.935 82 K CB -0.210 32.329 32.500 0.065 0.000 0.715 82 K HN 0.156 nan 8.250 nan 0.000 0.439 83 Y N 1.216 121.522 120.300 0.010 0.000 2.181 83 Y HA -0.278 4.272 4.550 -0.001 0.000 0.288 83 Y C 2.020 177.933 175.900 0.022 0.000 1.146 83 Y CA 1.111 59.217 58.100 0.010 0.000 1.164 83 Y CB -0.085 38.373 38.460 -0.005 0.000 0.982 83 Y HN -0.231 nan 8.280 nan 0.000 0.515 84 V N 0.376 120.360 119.914 0.116 0.000 2.255 84 V HA -0.324 3.795 4.120 -0.001 0.000 0.247 84 V C 2.280 178.371 176.094 -0.005 0.000 1.051 84 V CA 2.353 64.677 62.300 0.041 0.000 1.018 84 V CB -0.672 31.200 31.823 0.081 0.000 0.641 84 V HN 0.377 nan 8.190 nan 0.000 0.445 85 E N 0.265 120.485 120.200 0.033 0.000 2.077 85 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 85 E C 1.827 178.429 176.600 0.002 0.000 0.989 85 E CA 1.682 58.102 56.400 0.034 0.000 0.800 85 E CB -0.414 29.324 29.700 0.064 0.000 0.746 85 E HN 0.655 nan 8.360 nan 0.000 0.452 86 D N -1.305 119.076 120.400 -0.031 0.000 2.117 86 D HA -0.124 4.516 4.640 -0.001 0.000 0.197 86 D C 1.669 177.895 176.300 -0.124 0.000 0.987 86 D CA 1.850 55.813 54.000 -0.061 0.000 0.829 86 D CB -0.237 40.527 40.800 -0.059 0.000 0.961 86 D HN 0.187 nan 8.370 nan 0.000 0.460 87 T N -0.074 114.337 114.554 -0.238 0.000 2.684 87 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 87 T C 1.814 176.451 174.700 -0.105 0.000 1.036 87 T CA 1.536 63.488 62.100 -0.246 0.000 1.148 87 T CB -0.314 68.340 68.868 -0.357 0.000 0.863 87 T HN 0.211 nan 8.240 nan 0.000 0.436 88 K N 0.796 121.176 120.400 -0.033 0.000 2.044 88 K HA -0.112 4.208 4.320 -0.001 0.000 0.210 88 K C 2.257 178.948 176.600 0.153 0.000 1.049 88 K CA 1.511 57.844 56.287 0.076 0.000 0.927 88 K CB -0.383 32.196 32.500 0.132 0.000 0.713 88 K HN 0.329 nan 8.250 nan 0.000 0.443 89 I N 1.337 121.974 120.570 0.111 0.000 2.179 89 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 89 I C 1.893 178.078 176.117 0.114 0.000 1.088 89 I CA 1.382 62.761 61.300 0.133 0.000 1.357 89 I CB -0.467 37.577 38.000 0.074 0.000 1.051 89 I HN 0.238 nan 8.210 nan 0.000 0.409 90 D N 0.965 121.389 120.400 0.040 0.000 2.149 90 D HA -0.141 4.499 4.640 -0.001 0.000 0.198 90 D C 2.331 178.653 176.300 0.037 0.000 0.990 90 D CA 1.278 55.296 54.000 0.029 0.000 0.839 90 D CB -0.245 40.542 40.800 -0.021 0.000 0.948 90 D HN 0.297 nan 8.370 nan 0.000 0.460 91 L N -1.080 120.127 121.223 -0.027 0.000 2.027 91 L HA -0.101 4.239 4.340 -0.001 0.000 0.206 91 L C 2.414 179.219 176.870 -0.109 0.000 1.074 91 L CA 0.926 55.697 54.840 -0.115 0.000 0.745 91 L CB -0.386 41.523 42.059 -0.251 0.000 0.898 91 L HN 0.115 nan 8.230 nan 0.000 0.433 92 W N -0.020 121.304 121.300 0.039 0.000 2.342 92 W HA -0.199 4.460 4.660 -0.001 0.000 0.297 92 W C 2.833 179.375 176.519 0.038 0.000 1.213 92 W CA 1.291 58.657 57.345 0.034 0.000 1.251 92 W CB -0.294 29.171 29.460 0.009 0.000 1.136 92 W HN 0.040 nan 8.180 nan 0.000 0.526 93 S N -0.927 114.923 115.700 0.250 0.000 2.383 93 S HA -0.268 4.202 4.470 -0.001 0.000 0.227 93 S C 1.403 176.076 174.600 0.121 0.000 1.026 93 S CA 1.386 59.681 58.200 0.159 0.000 0.981 93 S CB -0.935 62.335 63.200 0.116 0.000 0.818 93 S HN 0.406 nan 8.310 nan 0.000 0.472 94 Y N 3.442 123.751 120.300 0.015 0.000 2.114 94 Y HA -0.198 4.352 4.550 -0.001 0.000 0.284 94 Y C 2.057 177.951 175.900 -0.010 0.000 1.143 94 Y CA 1.641 59.732 58.100 -0.014 0.000 1.135 94 Y CB -0.608 37.821 38.460 -0.051 0.000 0.980 94 Y HN 0.130 nan 8.280 nan 0.000 0.499 95 N N 0.730 119.469 118.700 0.066 0.000 2.060 95 N HA -0.275 4.465 4.740 -0.001 0.000 0.195 95 N C 1.983 177.490 175.510 -0.005 0.000 1.028 95 N CA 1.871 54.922 53.050 0.001 0.000 0.861 95 N CB -0.984 37.515 38.487 0.021 0.000 1.029 95 N HN 0.572 nan 8.380 nan 0.000 0.428 96 A N 0.778 123.644 122.820 0.077 0.000 1.877 96 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 96 A C 2.258 179.823 177.584 -0.031 0.000 1.186 96 A CA 1.813 53.885 52.037 0.058 0.000 0.620 96 A CB -0.676 18.379 19.000 0.091 0.000 0.822 96 A HN 0.310 nan 8.150 nan 0.000 0.443 97 E N -0.343 119.806 120.200 -0.084 0.000 2.058 97 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 97 E C 1.803 178.295 176.600 -0.180 0.000 0.997 97 E CA 1.468 57.793 56.400 -0.124 0.000 0.801 97 E CB -0.370 29.243 29.700 -0.146 0.000 0.746 97 E HN 0.446 nan 8.360 nan 0.000 0.450 98 L N -0.230 120.805 121.223 -0.314 0.000 2.109 98 L HA -0.022 4.317 4.340 -0.001 0.000 0.207 98 L C 2.162 178.951 176.870 -0.137 0.000 1.086 98 L CA 1.259 55.922 54.840 -0.296 0.000 0.760 98 L CB -0.605 41.164 42.059 -0.483 0.000 0.910 98 L HN 0.315 nan 8.230 nan 0.000 0.437 99 L N -0.564 120.604 121.223 -0.092 0.000 1.989 99 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 99 L C 2.622 179.483 176.870 -0.016 0.000 1.071 99 L CA 2.408 57.231 54.840 -0.028 0.000 0.749 99 L CB -0.918 41.147 42.059 0.011 0.000 0.890 99 L HN 0.337 nan 8.230 nan 0.000 0.431 100 V N -2.274 117.627 119.914 -0.020 0.000 2.407 100 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 100 V C 2.520 178.608 176.094 -0.009 0.000 1.055 100 V CA 1.531 63.826 62.300 -0.008 0.000 1.049 100 V CB -1.937 29.881 31.823 -0.008 0.000 0.662 100 V HN 0.470 nan 8.190 nan 0.000 0.455 101 A N 1.075 123.877 122.820 -0.031 0.000 1.865 101 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 101 A C 2.274 179.857 177.584 -0.001 0.000 1.191 101 A CA 2.372 54.395 52.037 -0.024 0.000 0.623 101 A CB -0.757 18.215 19.000 -0.047 0.000 0.826 101 A HN 0.596 nan 8.150 nan 0.000 0.444 102 L N -0.871 120.350 121.223 -0.004 0.000 2.027 102 L HA -0.167 4.173 4.340 -0.001 0.000 0.206 102 L C 2.751 179.658 176.870 0.061 0.000 1.074 102 L CA 1.334 56.185 54.840 0.019 0.000 0.745 102 L CB -0.709 41.349 42.059 -0.001 0.000 0.898 102 L HN 0.353 nan 8.230 nan 0.000 0.433 103 E N 0.471 120.703 120.200 0.054 0.000 2.049 103 E HA -0.215 4.135 4.350 -0.001 0.000 0.198 103 E C 1.988 178.651 176.600 0.104 0.000 1.007 103 E CA 1.409 57.864 56.400 0.092 0.000 0.809 103 E CB -0.428 29.310 29.700 0.062 0.000 0.749 103 E HN 0.491 nan 8.360 nan 0.000 0.450 104 N N 0.799 119.533 118.700 0.058 0.000 2.106 104 N HA -0.155 4.584 4.740 -0.001 0.000 0.188 104 N C 1.891 177.426 175.510 0.042 0.000 1.029 104 N CA 0.987 54.060 53.050 0.039 0.000 0.848 104 N CB -0.523 37.973 38.487 0.015 0.000 1.007 104 N HN 0.128 nan 8.380 nan 0.000 0.423 105 Q N 0.467 120.297 119.800 0.050 0.000 2.077 105 Q HA -0.194 4.146 4.340 -0.001 0.000 0.206 105 Q C 2.079 178.135 176.000 0.094 0.000 0.989 105 Q CA 1.618 57.455 55.803 0.056 0.000 0.853 105 Q CB -0.435 28.335 28.738 0.055 0.000 0.907 105 Q HN 0.584 nan 8.270 nan 0.000 0.418 106 H N -1.387 117.702 119.070 0.032 0.000 2.321 106 H HA -0.095 4.460 4.556 -0.001 0.000 0.300 106 H C 1.574 176.937 175.328 0.058 0.000 1.087 106 H CA 1.814 57.891 56.048 0.048 0.000 1.319 106 H CB 0.138 29.925 29.762 0.042 0.000 1.379 106 H HN 0.330 nan 8.280 nan 0.000 0.501 107 T N 1.661 116.181 114.554 -0.057 0.000 2.665 107 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 107 T C 2.256 176.914 174.700 -0.070 0.000 1.035 107 T CA 1.613 63.660 62.100 -0.087 0.000 1.151 107 T CB -0.266 68.607 68.868 0.009 0.000 0.862 107 T HN 0.315 nan 8.240 nan 0.000 0.438 108 I N 1.038 121.588 120.570 -0.033 0.000 2.226 108 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 108 I C 2.315 178.430 176.117 -0.003 0.000 1.100 108 I CA 1.239 62.526 61.300 -0.021 0.000 1.374 108 I CB -0.389 37.603 38.000 -0.013 0.000 1.057 108 I HN 0.154 nan 8.210 nan 0.000 0.413 109 D N 0.902 121.306 120.400 0.006 0.000 2.144 109 D HA -0.132 4.508 4.640 -0.001 0.000 0.200 109 D C 2.137 178.467 176.300 0.049 0.000 0.978 109 D CA 1.296 55.349 54.000 0.089 0.000 0.833 109 D CB -0.190 40.696 40.800 0.144 0.000 0.961 109 D HN 0.357 nan 8.370 nan 0.000 0.470 110 L N -0.265 120.886 121.223 -0.121 0.000 2.156 110 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 110 L C 2.202 179.028 176.870 -0.073 0.000 1.095 110 L CA 1.815 56.568 54.840 -0.145 0.000 0.770 110 L CB -1.656 40.245 42.059 -0.263 0.000 0.914 110 L HN -0.076 nan 8.230 nan 0.000 0.439 111 T N -3.421 111.132 114.554 -0.001 0.000 2.821 111 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 111 T C 1.693 176.439 174.700 0.076 0.000 1.046 111 T CA 1.159 63.330 62.100 0.118 0.000 1.139 111 T CB -0.754 68.197 68.868 0.137 0.000 0.871 111 T HN 0.430 nan 8.240 nan 0.000 0.454 112 D N 1.537 121.947 120.400 0.017 0.000 2.104 112 D HA -0.139 4.501 4.640 -0.001 0.000 0.194 112 D C 2.401 178.617 176.300 -0.141 0.000 0.994 112 D CA 1.653 55.653 54.000 0.000 0.000 0.830 112 D CB -0.695 40.162 40.800 0.095 0.000 0.959 112 D HN 0.419 nan 8.370 nan 0.000 0.452 113 S N -0.485 115.016 115.700 -0.331 0.000 2.365 113 S HA -0.200 4.269 4.470 -0.001 0.000 0.225 113 S C 1.823 176.138 174.600 -0.474 0.000 1.039 113 S CA 1.419 59.116 58.200 -0.839 0.000 1.033 113 S CB -0.348 62.355 63.200 -0.828 0.000 0.887 113 S HN 0.230 nan 8.310 nan 0.000 0.447 114 E N 0.548 120.566 120.200 -0.304 0.000 2.106 114 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 114 E C 1.978 178.271 176.600 -0.512 0.000 0.984 114 E CA 1.207 57.391 56.400 -0.360 0.000 0.806 114 E CB -0.513 29.002 29.700 -0.308 0.000 0.750 114 E HN 0.628 nan 8.360 nan 0.000 0.458 115 M N 1.518 120.877 119.600 -0.401 0.000 2.080 115 M HA -0.202 4.277 4.480 -0.001 0.000 0.260 115 M C 1.731 177.946 176.300 -0.143 0.000 1.068 115 M CA 1.809 56.937 55.300 -0.286 0.000 1.109 115 M CB -0.405 32.167 32.600 -0.045 0.000 1.342 115 M HN -0.025 nan 8.290 nan 0.000 0.405 116 N N -0.479 118.154 118.700 -0.112 0.000 2.188 116 N HA -0.137 4.602 4.740 -0.001 0.000 0.184 116 N C 1.536 177.084 175.510 0.062 0.000 1.018 116 N CA 1.453 54.535 53.050 0.054 0.000 0.858 116 N CB -0.020 38.492 38.487 0.043 0.000 0.989 116 N HN 0.384 nan 8.380 nan 0.000 0.426 117 K N -0.253 120.091 120.400 -0.093 0.000 2.063 117 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 117 K C 1.774 178.370 176.600 -0.007 0.000 1.048 117 K CA 1.136 57.386 56.287 -0.062 0.000 0.928 117 K CB -0.297 32.122 32.500 -0.135 0.000 0.713 117 K HN 0.164 nan 8.250 nan 0.000 0.442 118 L N 0.108 121.299 121.223 -0.054 0.000 2.056 118 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 118 L C 1.918 178.862 176.870 0.124 0.000 1.078 118 L CA 1.473 56.302 54.840 -0.019 0.000 0.749 118 L CB -0.495 41.476 42.059 -0.147 0.000 0.901 118 L HN 0.122 nan 8.230 nan 0.000 0.433 119 F N 0.380 120.372 119.950 0.071 0.000 2.095 119 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 119 F C 2.389 178.332 175.800 0.237 0.000 1.104 119 F CA 1.878 60.008 58.000 0.216 0.000 1.232 119 F CB -0.090 39.059 39.000 0.250 0.000 0.987 119 F HN 0.157 nan 8.300 nan 0.000 0.475 120 E N 0.372 120.733 120.200 0.268 0.000 2.106 120 E HA -0.225 4.125 4.350 -0.001 0.000 0.192 120 E C 2.193 178.806 176.600 0.022 0.000 0.984 120 E CA 0.932 57.420 56.400 0.147 0.000 0.806 120 E CB -0.474 29.323 29.700 0.161 0.000 0.750 120 E HN 0.453 nan 8.360 nan 0.000 0.458 121 K N 0.416 120.829 120.400 0.022 0.000 2.063 121 K HA -0.133 4.187 4.320 -0.001 0.000 0.208 121 K C 2.073 178.634 176.600 -0.065 0.000 1.048 121 K CA 1.749 58.032 56.287 -0.007 0.000 0.928 121 K CB 0.037 32.546 32.500 0.015 0.000 0.713 121 K HN 0.021 nan 8.250 nan 0.000 0.442 122 T N 0.142 114.635 114.554 -0.102 0.000 2.770 122 T HA -0.077 4.273 4.350 -0.001 0.000 0.263 122 T C 1.774 176.163 174.700 -0.518 0.000 1.039 122 T CA 0.854 62.804 62.100 -0.249 0.000 1.142 122 T CB -0.150 68.639 68.868 -0.132 0.000 0.868 122 T HN 0.279 nan 8.240 nan 0.000 0.435 123 R N 0.913 121.114 120.500 -0.498 0.000 2.103 123 R HA -0.087 4.252 4.340 -0.001 0.000 0.242 123 R C 2.564 178.712 176.300 -0.255 0.000 1.142 123 R CA 1.442 57.279 56.100 -0.437 0.000 0.960 123 R CB -0.095 30.152 30.300 -0.089 0.000 0.858 123 R HN 0.274 nan 8.270 nan 0.000 0.439 124 R N -0.010 120.394 120.500 -0.159 0.000 2.073 124 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 124 R C 2.521 178.756 176.300 -0.109 0.000 1.134 124 R CA 1.809 57.849 56.100 -0.099 0.000 0.952 124 R CB -0.123 30.145 30.300 -0.052 0.000 0.850 124 R HN 0.377 nan 8.270 nan 0.000 0.433 125 Q N 0.230 119.957 119.800 -0.121 0.000 2.077 125 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 125 Q C 2.081 178.061 176.000 -0.032 0.000 0.989 125 Q CA 1.422 57.192 55.803 -0.054 0.000 0.853 125 Q CB -0.128 28.551 28.738 -0.099 0.000 0.907 125 Q HN 0.388 nan 8.270 nan 0.000 0.418 126 L N -0.150 120.931 121.223 -0.237 0.000 2.465 126 L HA -0.090 4.249 4.340 -0.001 0.000 0.224 126 L C 1.212 178.085 176.870 0.004 0.000 1.145 126 L CA 0.158 54.877 54.840 -0.202 0.000 0.834 126 L CB -0.263 41.524 42.059 -0.452 0.000 0.944 126 L HN 0.231 nan 8.230 nan 0.000 0.451 127 R N 0.205 120.660 120.500 -0.074 0.000 3.707 127 R HA -0.336 4.003 4.340 -0.001 0.000 0.504 127 R C 1.245 177.550 176.300 0.009 0.000 0.241 127 R CA 2.209 58.255 56.100 -0.091 0.000 1.576 127 R CB -1.022 29.103 30.300 -0.291 0.000 0.924 127 R HN 0.138 nan 8.270 nan 0.000 0.597 128 E N 1.045 121.286 120.200 0.068 0.000 2.463 128 E HA 0.117 4.467 4.350 -0.001 0.000 0.193 128 E C 0.681 177.350 176.600 0.115 0.000 1.041 128 E CA 0.144 56.606 56.400 0.104 0.000 0.879 128 E CB -0.008 29.773 29.700 0.136 0.000 0.997 128 E HN 0.272 nan 8.360 nan 0.000 0.478 129 N N -0.040 118.766 118.700 0.176 0.000 2.353 129 N HA 0.138 4.878 4.740 -0.001 0.000 0.185 129 N C -0.314 175.341 175.510 0.241 0.000 1.098 129 N CA 0.413 53.617 53.050 0.257 0.000 0.872 129 N CB 0.823 39.570 38.487 0.434 0.000 0.970 129 N HN 0.085 nan 8.380 nan 0.000 0.467 130 A N -0.070 122.852 122.820 0.170 0.000 2.515 130 A HA 0.671 4.991 4.320 -0.001 0.000 0.296 130 A C -0.965 176.784 177.584 0.274 0.000 1.094 130 A CA -0.628 51.539 52.037 0.217 0.000 0.718 130 A CB 1.962 20.980 19.000 0.031 0.000 1.307 130 A HN 0.026 nan 8.150 nan 0.000 0.408 131 E N 0.370 120.795 120.200 0.376 0.000 2.256 131 E HA 0.359 4.709 4.350 -0.001 0.000 0.267 131 E C -1.103 175.683 176.600 0.310 0.000 0.892 131 E CA -0.637 55.958 56.400 0.325 0.000 0.775 131 E CB 2.482 32.391 29.700 0.348 0.000 1.207 131 E HN 0.701 nan 8.360 nan 0.000 0.420 132 E N 3.075 123.417 120.200 0.237 0.000 2.229 132 E HA 0.085 4.435 4.350 -0.001 0.000 0.283 132 E C 0.278 176.903 176.600 0.043 0.000 1.030 132 E CA -0.089 56.365 56.400 0.090 0.000 0.836 132 E CB 0.685 30.447 29.700 0.102 0.000 1.068 132 E HN 0.524 nan 8.360 nan 0.000 0.401 133 M N 3.253 122.852 119.600 -0.002 0.000 2.561 133 M HA 0.161 4.641 4.480 -0.001 0.000 0.238 133 M C 1.252 177.543 176.300 -0.016 0.000 1.131 133 M CA 0.721 56.026 55.300 0.008 0.000 1.046 133 M CB 0.291 32.899 32.600 0.013 0.000 1.532 133 M HN 0.901 nan 8.290 nan 0.000 0.497 134 G N 2.114 110.878 108.800 -0.060 0.000 2.159 134 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.256 134 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.256 134 G C 0.180 175.054 174.900 -0.043 0.000 0.977 134 G CA 0.614 45.655 45.100 -0.099 0.000 0.652 134 G HN 0.648 nan 8.290 nan 0.000 0.531 135 N N -0.355 118.344 118.700 -0.001 0.000 2.235 135 N HA 0.450 5.189 4.740 -0.001 0.000 0.231 135 N C 1.420 176.976 175.510 0.076 0.000 1.177 135 N CA 0.528 53.610 53.050 0.053 0.000 0.874 135 N CB 0.267 38.779 38.487 0.043 0.000 1.097 135 N HN 1.528 nan 8.380 nan 0.000 0.518 136 G N -0.665 108.173 108.800 0.063 0.000 2.176 136 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.232 136 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.232 136 G C -0.290 174.704 174.900 0.156 0.000 0.986 136 G CA 0.059 45.231 45.100 0.120 0.000 0.643 136 G HN 0.445 nan 8.290 nan 0.000 0.522 137 C N 1.057 120.377 119.300 0.033 0.000 2.355 137 C HA 0.770 5.230 4.460 -0.001 0.000 0.332 137 C C 0.232 175.127 174.990 -0.158 0.000 1.255 137 C CA -1.021 58.012 59.018 0.026 0.000 1.792 137 C CB 0.005 27.796 27.740 0.086 0.000 2.300 137 C HN 0.289 nan 8.230 nan 0.000 0.515 138 F N 1.827 121.859 119.950 0.137 0.000 2.385 138 F HA 0.390 4.917 4.527 -0.001 0.000 0.336 138 F C 0.645 176.435 175.800 -0.017 0.000 1.100 138 F CA -0.468 57.561 58.000 0.048 0.000 1.116 138 F CB 0.838 39.823 39.000 -0.025 0.000 1.166 138 F HN 0.442 nan 8.300 nan 0.000 0.511 139 K N 4.512 124.983 120.400 0.119 0.000 2.267 139 K HA 0.435 4.754 4.320 -0.001 0.000 0.282 139 K C -0.835 175.678 176.600 -0.144 0.000 1.078 139 K CA -0.253 55.972 56.287 -0.103 0.000 0.903 139 K CB 0.259 32.599 32.500 -0.268 0.000 1.111 139 K HN 0.642 nan 8.250 nan 0.000 0.475 140 I N 5.023 125.477 120.570 -0.194 0.000 2.371 140 I HA 0.034 4.204 4.170 -0.001 0.000 0.290 140 I C -0.066 175.861 176.117 -0.317 0.000 1.028 140 I CA -0.427 60.725 61.300 -0.246 0.000 1.345 140 I CB 0.635 38.404 38.000 -0.386 0.000 1.407 140 I HN 0.695 nan 8.210 nan 0.000 0.501 141 Y N 5.204 125.422 120.300 -0.137 0.000 2.645 141 Y HA 0.114 4.664 4.550 -0.001 0.000 0.307 141 Y C 0.259 176.182 175.900 0.038 0.000 1.151 141 Y CA -0.418 57.653 58.100 -0.049 0.000 1.291 141 Y CB -0.499 37.943 38.460 -0.030 0.000 1.135 141 Y HN 0.638 nan 8.280 nan 0.000 0.523 142 H N -3.178 115.934 119.070 0.070 0.000 2.977 142 H HA 0.382 4.938 4.556 -0.001 0.000 0.350 142 H C -0.962 174.365 175.328 -0.001 0.000 1.238 142 H CA -1.823 54.261 56.048 0.060 0.000 1.124 142 H CB 0.764 30.589 29.762 0.105 0.000 1.866 142 H HN -0.153 nan 8.280 nan 0.000 0.550 143 K N 1.008 121.522 120.400 0.191 0.000 2.436 143 K HA 0.256 4.576 4.320 -0.001 0.000 0.282 143 K C -1.186 175.502 176.600 0.147 0.000 1.044 143 K CA -0.147 56.206 56.287 0.111 0.000 1.028 143 K CB 0.053 32.627 32.500 0.123 0.000 0.919 143 K HN 0.639 nan 8.250 nan 0.000 0.474 144 c N 6.807 125.396 118.600 -0.018 0.000 2.534 144 c HA 0.266 4.836 4.570 -0.001 0.000 0.309 144 c C -0.515 173.546 174.090 -0.048 0.000 1.072 144 c CA -0.919 55.370 56.329 -0.067 0.000 1.441 144 c CB -0.813 41.529 42.510 -0.280 0.000 1.906 144 c HN 1.026 nan 8.230 nan 0.000 0.429 145 D N 3.398 123.803 120.400 0.008 0.000 2.398 145 D HA 0.136 4.775 4.640 -0.001 0.000 0.264 145 D C 0.986 177.259 176.300 -0.044 0.000 1.263 145 D CA -0.287 53.712 54.000 -0.001 0.000 1.037 145 D CB 0.559 41.377 40.800 0.031 0.000 1.101 145 D HN 0.334 nan 8.370 nan 0.000 0.551 146 N N -0.811 117.870 118.700 -0.032 0.000 2.289 146 N HA -0.094 4.646 4.740 -0.001 0.000 0.184 146 N C 1.553 177.026 175.510 -0.062 0.000 1.016 146 N CA 1.443 54.455 53.050 -0.063 0.000 0.872 146 N CB -0.584 37.898 38.487 -0.008 0.000 0.973 146 N HN 0.580 nan 8.380 nan 0.000 0.433 147 A N -0.029 122.780 122.820 -0.018 0.000 1.930 147 A HA -0.085 4.235 4.320 -0.001 0.000 0.215 147 A C 2.612 180.202 177.584 0.009 0.000 1.176 147 A CA 1.040 53.076 52.037 -0.001 0.000 0.632 147 A CB -1.062 17.952 19.000 0.023 0.000 0.819 147 A HN 0.465 nan 8.150 nan 0.000 0.445 148 c N -0.146 118.468 118.600 0.024 0.000 2.436 148 c HA -0.089 4.480 4.570 -0.001 0.000 0.277 148 c C 2.470 176.539 174.090 -0.035 0.000 1.241 148 c CA 1.158 57.520 56.329 0.056 0.000 1.721 148 c CB -1.138 41.392 42.510 0.034 0.000 2.043 148 c HN 0.556 nan 8.230 nan 0.000 0.472 149 I N 1.043 121.516 120.570 -0.162 0.000 2.118 149 I HA -0.145 4.024 4.170 -0.001 0.000 0.241 149 I C 2.699 178.660 176.117 -0.260 0.000 1.070 149 I CA 1.721 62.840 61.300 -0.302 0.000 1.327 149 I CB -1.696 35.971 38.000 -0.556 0.000 1.034 149 I HN 0.459 nan 8.210 nan 0.000 0.405 150 E N 1.004 121.096 120.200 -0.179 0.000 2.160 150 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 150 E C 2.346 178.889 176.600 -0.095 0.000 0.991 150 E CA 1.684 58.007 56.400 -0.128 0.000 0.810 150 E CB -0.011 29.651 29.700 -0.063 0.000 0.742 150 E HN 0.611 nan 8.360 nan 0.000 0.466 151 S N -0.150 115.525 115.700 -0.041 0.000 2.383 151 S HA -0.090 4.380 4.470 -0.001 0.000 0.227 151 S C 2.226 176.835 174.600 0.014 0.000 1.026 151 S CA 0.836 59.052 58.200 0.027 0.000 0.981 151 S CB -0.503 62.763 63.200 0.111 0.000 0.818 151 S HN 0.204 nan 8.310 nan 0.000 0.472 152 I N 2.012 122.538 120.570 -0.074 0.000 2.179 152 I HA -0.166 4.003 4.170 -0.001 0.000 0.242 152 I C 3.072 179.027 176.117 -0.270 0.000 1.088 152 I CA 1.334 62.503 61.300 -0.219 0.000 1.357 152 I CB -0.336 37.408 38.000 -0.427 0.000 1.051 152 I HN 0.234 nan 8.210 nan 0.000 0.409 153 R N 1.260 121.522 120.500 -0.396 0.000 2.103 153 R HA -0.184 4.156 4.340 -0.001 0.000 0.242 153 R C 1.300 177.528 176.300 -0.119 0.000 1.142 153 R CA 1.772 57.600 56.100 -0.453 0.000 0.960 153 R CB -0.729 29.315 30.300 -0.426 0.000 0.858 153 R HN 0.531 nan 8.270 nan 0.000 0.439 154 N N -0.546 118.114 118.700 -0.067 0.000 2.279 154 N HA 0.051 4.791 4.740 -0.001 0.000 0.226 154 N C 0.498 176.016 175.510 0.014 0.000 1.126 154 N CA 0.559 53.609 53.050 -0.001 0.000 0.846 154 N CB 0.715 39.205 38.487 0.006 0.000 1.050 154 N HN 0.265 nan 8.380 nan 0.000 0.502 155 G N 0.151 108.957 108.800 0.010 0.000 2.221 155 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.265 155 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.265 155 G C 0.465 175.396 174.900 0.052 0.000 1.041 155 G CA 0.839 45.959 45.100 0.032 0.000 0.807 155 G HN 0.726 nan 8.290 nan 0.000 0.502 156 T N -3.453 111.142 114.554 0.067 0.000 3.145 156 T HA 0.385 4.735 4.350 -0.001 0.000 0.281 156 T C 0.630 175.397 174.700 0.111 0.000 1.003 156 T CA 0.040 62.181 62.100 0.069 0.000 0.901 156 T CB 0.228 69.120 68.868 0.039 0.000 1.112 156 T HN 0.834 nan 8.240 nan 0.000 0.535 157 Y N 2.789 123.095 120.300 0.010 0.000 2.620 157 Y HA 0.323 4.873 4.550 -0.001 0.000 0.330 157 Y C -0.113 175.838 175.900 0.086 0.000 1.186 157 Y CA -0.352 57.775 58.100 0.046 0.000 1.467 157 Y CB 0.463 38.929 38.460 0.011 0.000 1.262 157 Y HN 0.078 nan 8.280 nan 0.000 0.550 158 D N 5.058 125.229 120.400 -0.381 0.000 2.467 158 D HA 0.047 4.686 4.640 -0.001 0.000 0.220 158 D C 0.785 176.765 176.300 -0.535 0.000 1.103 158 D CA -0.310 53.494 54.000 -0.327 0.000 0.886 158 D CB 0.079 40.726 40.800 -0.255 0.000 1.025 158 D HN 0.906 nan 8.370 nan 0.000 0.514 159 H N 1.590 120.452 119.070 -0.348 0.000 2.489 159 H HA -0.065 4.491 4.556 -0.001 0.000 0.293 159 H C 0.893 176.159 175.328 -0.104 0.000 1.066 159 H CA 1.166 57.134 56.048 -0.133 0.000 1.305 159 H CB 0.378 30.226 29.762 0.142 0.000 1.386 159 H HN 0.217 nan 8.280 nan 0.000 0.551 160 D N 0.763 120.683 120.400 -0.800 0.000 2.117 160 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 160 D C 2.353 178.402 176.300 -0.419 0.000 0.982 160 D CA 1.397 55.022 54.000 -0.625 0.000 0.828 160 D CB 0.027 40.520 40.800 -0.512 0.000 0.967 160 D HN 0.368 nan 8.370 nan 0.000 0.464 161 V N 0.351 119.961 119.914 -0.507 0.000 2.317 161 V HA -0.265 3.854 4.120 -0.001 0.000 0.251 161 V C 1.631 177.284 176.094 -0.735 0.000 1.065 161 V CA 1.660 63.548 62.300 -0.687 0.000 1.049 161 V CB -0.690 30.538 31.823 -0.992 0.000 0.651 161 V HN 0.279 nan 8.190 nan 0.000 0.450 162 Y N -1.480 118.606 120.300 -0.356 0.000 2.481 162 Y HA 0.314 4.863 4.550 -0.001 0.000 0.247 162 Y C 2.200 177.983 175.900 -0.196 0.000 1.151 162 Y CA -0.291 57.576 58.100 -0.388 0.000 1.238 162 Y CB -0.256 37.624 38.460 -0.966 0.000 1.179 162 Y HN -0.004 nan 8.280 nan 0.000 0.524 163 R N 1.102 121.592 120.500 -0.017 0.000 2.083 163 R HA -0.186 4.153 4.340 -0.001 0.000 0.237 163 R C 1.134 177.467 176.300 0.054 0.000 1.137 163 R CA 2.363 58.496 56.100 0.056 0.000 0.951 163 R CB -0.107 30.209 30.300 0.027 0.000 0.851 163 R HN 0.246 nan 8.270 nan 0.000 0.434 164 D N 0.026 120.432 120.400 0.011 0.000 2.097 164 D HA -0.194 4.446 4.640 -0.001 0.000 0.195 164 D C 1.712 178.039 176.300 0.045 0.000 0.989 164 D CA 1.244 55.259 54.000 0.024 0.000 0.827 164 D CB -0.297 40.502 40.800 -0.002 0.000 0.966 164 D HN 0.420 nan 8.370 nan 0.000 0.456 165 E N 0.515 120.745 120.200 0.050 0.000 2.058 165 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 165 E C 1.948 178.621 176.600 0.121 0.000 0.997 165 E CA 1.281 57.734 56.400 0.089 0.000 0.801 165 E CB 0.009 29.780 29.700 0.118 0.000 0.746 165 E HN 0.172 nan 8.360 nan 0.000 0.450 166 A N 1.042 123.953 122.820 0.151 0.000 1.855 166 A HA -0.124 4.195 4.320 -0.001 0.000 0.215 166 A C 2.262 179.843 177.584 -0.006 0.000 1.191 166 A CA 1.153 53.293 52.037 0.171 0.000 0.613 166 A CB -0.746 18.422 19.000 0.279 0.000 0.829 166 A HN 0.304 nan 8.150 nan 0.000 0.442 167 L N -0.176 121.043 121.223 -0.006 0.000 2.013 167 L HA -0.270 4.069 4.340 -0.001 0.000 0.212 167 L C 2.585 179.420 176.870 -0.059 0.000 1.073 167 L CA 1.821 56.627 54.840 -0.057 0.000 0.753 167 L CB -0.726 41.408 42.059 0.125 0.000 0.890 167 L HN 0.559 nan 8.230 nan 0.000 0.432 168 N N 0.407 119.120 118.700 0.021 0.000 2.043 168 N HA -0.222 4.517 4.740 -0.001 0.000 0.193 168 N C 1.613 177.124 175.510 0.002 0.000 1.037 168 N CA 1.763 54.836 53.050 0.039 0.000 0.851 168 N CB -0.163 38.355 38.487 0.053 0.000 1.027 168 N HN 0.204 nan 8.380 nan 0.000 0.422 169 N N 0.123 118.822 118.700 -0.002 0.000 2.223 169 N HA -0.116 4.624 4.740 -0.001 0.000 0.185 169 N C 1.726 177.159 175.510 -0.128 0.000 1.016 169 N CA 0.618 53.686 53.050 0.029 0.000 0.863 169 N CB -0.270 38.319 38.487 0.170 0.000 0.983 169 N HN 0.371 nan 8.380 nan 0.000 0.429 170 R N -0.864 119.353 120.500 -0.472 0.000 2.090 170 R HA 0.015 4.355 4.340 -0.001 0.000 0.228 170 R C 1.079 176.914 176.300 -0.776 0.000 1.110 170 R CA 1.247 56.725 56.100 -1.038 0.000 0.973 170 R CB 0.095 29.512 30.300 -1.472 0.000 0.869 170 R HN 0.093 nan 8.270 nan 0.000 0.440 171 F N -0.728 119.158 119.950 -0.107 0.000 2.539 171 F HA 0.270 4.796 4.527 -0.001 0.000 0.277 171 F C 0.959 176.747 175.800 -0.019 0.000 0.925 171 F CA -0.390 57.577 58.000 -0.056 0.000 1.193 171 F CB -1.022 37.951 39.000 -0.044 0.000 1.128 171 F HN -0.177 nan 8.300 nan 0.000 0.740 172 Q N 0.000 119.904 119.800 0.173 0.000 2.315 172 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 172 Q CA 0.000 55.864 55.803 0.102 0.000 1.022 172 Q CB 0.000 28.787 28.738 0.081 0.000 1.108 172 Q HN 0.000 nan 8.270 nan 0.000 0.481