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 3hmg_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 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 L N -0.608 120.609 121.223 -0.009 0.000 2.265 2 L HA 0.063 4.404 4.340 0.001 0.000 0.215 2 L C 2.222 178.824 176.870 -0.447 0.000 1.117 2 L CA 1.349 56.031 54.840 -0.262 0.000 0.782 2 L CB -0.296 41.493 42.059 -0.450 0.000 0.914 2 L HN 0.414 nan 8.230 nan 0.000 0.441 3 F N -0.953 118.997 119.950 -0.000 0.000 2.717 3 F HA 0.260 4.788 4.527 0.001 0.000 0.295 3 F C 1.808 177.632 175.800 0.041 0.000 1.117 3 F CA 0.550 58.564 58.000 0.023 0.000 1.361 3 F CB 0.015 39.027 39.000 0.021 0.000 1.112 3 F HN 0.084 nan 8.300 nan 0.000 0.594 4 G N 0.366 109.240 108.800 0.123 0.000 2.147 4 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 4 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 4 G C 0.963 175.859 174.900 -0.007 0.000 1.005 4 G CA 0.404 45.545 45.100 0.068 0.000 0.713 4 G HN 0.583 nan 8.290 nan 0.000 0.515 5 A N -0.390 122.329 122.820 -0.168 0.000 1.922 5 A HA 0.661 4.982 4.320 0.001 0.000 0.216 5 A C 1.263 178.510 177.584 -0.562 0.000 1.370 5 A CA 0.815 52.399 52.037 -0.755 0.000 0.627 5 A CB -0.020 18.649 19.000 -0.551 0.000 1.060 5 A HN 0.742 nan 8.150 nan 0.000 0.487 6 I N 0.241 120.629 120.570 -0.303 0.000 2.618 6 I HA 0.214 4.385 4.170 0.001 0.000 0.284 6 I C 1.319 177.329 176.117 -0.180 0.000 1.146 6 I CA 0.682 61.847 61.300 -0.225 0.000 1.425 6 I CB 0.741 38.663 38.000 -0.130 0.000 1.383 6 I HN 0.652 nan 8.210 nan 0.000 0.562 7 A N 4.311 127.024 122.820 -0.178 0.000 2.798 7 A HA -0.183 4.138 4.320 0.001 0.000 0.282 7 A C 0.865 178.381 177.584 -0.114 0.000 1.464 7 A CA 1.188 53.148 52.037 -0.128 0.000 0.844 7 A CB -2.092 16.852 19.000 -0.094 0.000 1.006 7 A HN 1.067 nan 8.150 nan 0.000 0.577 8 G N -1.287 107.415 108.800 -0.164 0.000 3.088 8 G HA2 0.490 4.450 3.960 0.001 0.000 0.197 8 G HA3 0.490 4.450 3.960 0.001 0.000 0.197 8 G C 0.632 175.476 174.900 -0.094 0.000 1.611 8 G CA 0.237 45.272 45.100 -0.108 0.000 0.771 8 G HN 1.122 nan 8.290 nan 0.000 0.789 9 F N 0.535 120.414 119.950 -0.118 0.000 2.699 9 F HA 0.464 4.991 4.527 0.001 0.000 0.298 9 F C 0.599 176.305 175.800 -0.157 0.000 1.154 9 F CA -0.314 57.598 58.000 -0.147 0.000 1.457 9 F CB -0.230 38.643 39.000 -0.212 0.000 1.106 9 F HN -0.149 nan 8.300 nan 0.000 0.585 10 I N 1.516 121.844 120.570 -0.405 0.000 2.330 10 I HA 0.133 4.304 4.170 0.001 0.000 0.286 10 I C 0.836 176.835 176.117 -0.196 0.000 1.025 10 I CA -0.376 60.740 61.300 -0.305 0.000 1.197 10 I CB 1.313 39.014 38.000 -0.499 0.000 1.358 10 I HN 0.023 nan 8.210 nan 0.000 0.467 11 E N 4.370 124.514 120.200 -0.095 0.000 2.130 11 E HA -0.189 4.161 4.350 0.001 0.000 0.196 11 E C 0.277 176.828 176.600 -0.082 0.000 0.998 11 E CA 1.333 57.694 56.400 -0.064 0.000 0.806 11 E CB 0.121 29.812 29.700 -0.015 0.000 0.738 11 E HN 0.745 nan 8.360 nan 0.000 0.459 12 N N -2.028 116.609 118.700 -0.105 0.000 3.308 12 N HA 0.232 4.973 4.740 0.001 0.000 0.276 12 N C -0.485 174.904 175.510 -0.201 0.000 1.533 12 N CA -0.430 52.551 53.050 -0.114 0.000 0.878 12 N CB 0.684 39.146 38.487 -0.041 0.000 1.566 12 N HN 0.002 nan 8.380 nan 0.000 0.546 13 G N -1.214 107.476 108.800 -0.183 0.000 2.488 13 G HA2 0.531 4.492 3.960 0.001 0.000 0.318 13 G HA3 0.531 4.492 3.960 0.001 0.000 0.318 13 G C -1.287 173.558 174.900 -0.092 0.000 1.188 13 G CA -0.557 44.380 45.100 -0.271 0.000 0.944 13 G HN 0.389 nan 8.290 nan 0.000 0.495 14 W N 0.511 121.776 121.300 -0.057 0.000 2.329 14 W HA 0.415 5.076 4.660 0.001 0.000 0.312 14 W C 0.728 177.217 176.519 -0.050 0.000 1.054 14 W CA -1.023 56.297 57.345 -0.041 0.000 1.245 14 W CB 0.912 30.359 29.460 -0.022 0.000 1.255 14 W HN 0.787 nan 8.180 nan 0.000 0.436 15 E N 1.463 121.759 120.200 0.159 0.000 2.347 15 E HA -0.067 4.284 4.350 0.001 0.000 0.196 15 E C 2.083 178.725 176.600 0.071 0.000 1.008 15 E CA 0.799 57.240 56.400 0.069 0.000 0.852 15 E CB 0.179 29.900 29.700 0.034 0.000 0.783 15 E HN 0.649 nan 8.360 nan 0.000 0.505 16 G N 1.255 110.111 108.800 0.094 0.000 2.509 16 G HA2 -0.175 3.786 3.960 0.001 0.000 0.218 16 G HA3 -0.175 3.786 3.960 0.001 0.000 0.218 16 G C 0.814 175.758 174.900 0.073 0.000 1.124 16 G CA -0.159 44.971 45.100 0.049 0.000 0.776 16 G HN 0.146 nan 8.290 nan 0.000 0.547 17 M N 1.999 121.689 119.600 0.149 0.000 2.383 17 M HA 0.297 4.778 4.480 0.001 0.000 0.337 17 M C 0.715 177.077 176.300 0.104 0.000 1.422 17 M CA -0.460 54.936 55.300 0.161 0.000 1.333 17 M CB 0.419 33.187 32.600 0.280 0.000 1.488 17 M HN 0.111 nan 8.290 nan 0.000 0.454 18 I N 1.063 121.681 120.570 0.080 0.000 3.883 18 I HA 0.151 4.322 4.170 0.001 0.000 0.326 18 I C 0.763 176.928 176.117 0.080 0.000 1.283 18 I CA 0.287 61.626 61.300 0.064 0.000 1.161 18 I CB -0.533 37.493 38.000 0.044 0.000 1.012 18 I HN 0.562 nan 8.210 nan 0.000 0.421 19 D N 0.127 120.586 120.400 0.098 0.000 2.462 19 D HA 0.478 5.118 4.640 0.001 0.000 0.221 19 D C 0.685 177.059 176.300 0.123 0.000 1.173 19 D CA 0.059 54.119 54.000 0.100 0.000 0.831 19 D CB 0.512 41.364 40.800 0.088 0.000 1.001 19 D HN 0.347 nan 8.370 nan 0.000 0.499 20 G N -0.543 108.355 108.800 0.164 0.000 2.316 20 G HA2 0.193 4.154 3.960 0.001 0.000 0.296 20 G HA3 0.193 4.154 3.960 0.001 0.000 0.296 20 G C -1.148 173.918 174.900 0.277 0.000 1.399 20 G CA -0.850 44.367 45.100 0.195 0.000 0.833 20 G HN -0.046 nan 8.290 nan 0.000 0.565 21 W N -0.489 120.719 121.300 -0.153 0.000 2.704 21 W HA 0.406 5.067 4.660 0.001 0.000 0.266 21 W C 0.215 176.359 176.519 -0.626 0.000 1.266 21 W CA -0.138 56.953 57.345 -0.424 0.000 1.377 21 W CB -0.233 28.859 29.460 -0.614 0.000 1.082 21 W HN 0.389 nan 8.180 nan 0.000 0.608 22 Y N -0.645 119.742 120.300 0.144 0.000 2.536 22 Y HA 0.749 5.299 4.550 0.001 0.000 0.347 22 Y C 0.752 176.637 175.900 -0.026 0.000 1.000 22 Y CA -0.996 57.094 58.100 -0.016 0.000 1.051 22 Y CB 1.747 40.172 38.460 -0.058 0.000 1.259 22 Y HN -0.163 nan 8.280 nan 0.000 0.468 23 G N 0.375 109.199 108.800 0.041 0.000 2.342 23 G HA2 0.535 4.496 3.960 0.001 0.000 0.297 23 G HA3 0.535 4.496 3.960 0.001 0.000 0.297 23 G C -2.368 172.565 174.900 0.054 0.000 1.313 23 G CA -0.955 44.180 45.100 0.059 0.000 0.830 23 G HN 0.268 nan 8.290 nan 0.000 0.506 24 F N -0.097 120.091 119.950 0.396 0.000 2.546 24 F HA 0.802 5.329 4.527 0.001 0.000 0.320 24 F C 0.626 176.597 175.800 0.285 0.000 1.076 24 F CA -0.784 57.444 58.000 0.381 0.000 0.928 24 F CB 2.462 41.607 39.000 0.242 0.000 1.189 24 F HN 0.136 nan 8.300 nan 0.000 0.465 25 R N 1.797 122.554 120.500 0.428 0.000 2.621 25 R HA 0.437 4.777 4.340 0.001 0.000 0.292 25 R C -1.171 175.251 176.300 0.203 0.000 0.969 25 R CA -0.889 55.261 56.100 0.084 0.000 0.887 25 R CB 2.085 32.194 30.300 -0.318 0.000 1.180 25 R HN 0.851 nan 8.270 nan 0.000 0.450 26 H N 0.806 119.892 119.070 0.028 0.000 2.928 26 H HA 0.393 4.949 4.556 0.001 0.000 0.371 26 H C -1.589 173.729 175.328 -0.016 0.000 1.186 26 H CA -1.001 55.059 56.048 0.020 0.000 1.134 26 H CB 2.447 32.212 29.762 0.005 0.000 1.824 26 H HN 0.462 nan 8.280 nan 0.000 0.554 27 Q N 2.116 121.958 119.800 0.070 0.000 2.340 27 Q HA 0.433 4.774 4.340 0.001 0.000 0.268 27 Q C -1.460 174.601 176.000 0.103 0.000 1.031 27 Q CA -0.484 55.322 55.803 0.006 0.000 0.804 27 Q CB 1.860 30.589 28.738 -0.014 0.000 1.286 27 Q HN 0.980 nan 8.270 nan 0.000 0.448 28 N N -0.402 118.360 118.700 0.104 0.000 3.277 28 N HA 0.304 5.045 4.740 0.001 0.000 0.278 28 N C -0.161 175.375 175.510 0.043 0.000 1.544 28 N CA -0.339 52.758 53.050 0.079 0.000 0.869 28 N CB 0.547 39.112 38.487 0.130 0.000 1.584 28 N HN 0.443 nan 8.380 nan 0.000 0.564 29 S N -0.381 115.336 115.700 0.029 0.000 2.387 29 S HA -0.213 4.258 4.470 0.001 0.000 0.230 29 S C 0.940 175.556 174.600 0.027 0.000 1.035 29 S CA 1.305 59.520 58.200 0.024 0.000 1.014 29 S CB -0.683 62.534 63.200 0.029 0.000 0.836 29 S HN 0.648 nan 8.310 nan 0.000 0.466 30 E N 1.420 121.645 120.200 0.041 0.000 2.481 30 E HA 0.378 4.729 4.350 0.001 0.000 0.195 30 E C 1.152 177.768 176.600 0.026 0.000 1.047 30 E CA 0.303 56.726 56.400 0.038 0.000 0.867 30 E CB 0.116 29.846 29.700 0.051 0.000 0.858 30 E HN 0.651 nan 8.360 nan 0.000 0.513 31 G N 1.052 109.862 108.800 0.017 0.000 2.278 31 G HA2 -0.101 3.859 3.960 0.001 0.000 0.265 31 G HA3 -0.101 3.859 3.960 0.001 0.000 0.265 31 G C -0.677 174.173 174.900 -0.083 0.000 1.329 31 G CA -0.424 44.660 45.100 -0.026 0.000 1.017 31 G HN 0.093 nan 8.290 nan 0.000 0.472 32 T N -1.486 112.976 114.554 -0.153 0.000 2.918 32 T HA 0.858 5.209 4.350 0.001 0.000 0.286 32 T C 0.292 174.749 174.700 -0.404 0.000 1.026 32 T CA 0.249 62.176 62.100 -0.289 0.000 1.031 32 T CB 1.963 70.712 68.868 -0.199 0.000 1.046 32 T HN 2.125 nan 8.240 nan 0.000 0.479 33 G N 0.148 108.519 108.800 -0.714 0.000 2.690 33 G HA2 0.613 4.573 3.960 0.001 0.000 0.291 33 G HA3 0.613 4.573 3.960 0.001 0.000 0.291 33 G C -1.977 172.777 174.900 -0.244 0.000 1.403 33 G CA -0.838 43.992 45.100 -0.450 0.000 0.864 33 G HN 0.880 nan 8.290 nan 0.000 0.480 34 Q N -0.729 119.027 119.800 -0.074 0.000 2.423 34 Q HA 0.728 5.068 4.340 0.001 0.000 0.278 34 Q C -1.402 174.665 176.000 0.112 0.000 1.097 34 Q CA -1.016 54.783 55.803 -0.005 0.000 0.809 34 Q CB 2.492 31.159 28.738 -0.118 0.000 1.391 34 Q HN 1.222 nan 8.270 nan 0.000 0.428 35 A N 1.325 124.276 122.820 0.218 0.000 2.513 35 A HA 0.741 5.061 4.320 0.001 0.000 0.296 35 A C -1.387 176.383 177.584 0.310 0.000 1.052 35 A CA -0.121 52.056 52.037 0.233 0.000 0.714 35 A CB 1.292 20.429 19.000 0.229 0.000 1.279 35 A HN 0.797 nan 8.150 nan 0.000 0.397 36 A N 1.483 124.446 122.820 0.237 0.000 2.407 36 A HA 0.521 4.842 4.320 0.001 0.000 0.248 36 A C 0.059 177.793 177.584 0.249 0.000 1.082 36 A CA -0.029 52.147 52.037 0.232 0.000 0.785 36 A CB 0.197 19.300 19.000 0.172 0.000 1.020 36 A HN 0.779 nan 8.150 nan 0.000 0.489 37 D N 2.250 122.786 120.400 0.227 0.000 2.280 37 D HA 0.226 4.867 4.640 0.001 0.000 0.243 37 D C 0.351 176.742 176.300 0.152 0.000 1.129 37 D CA -0.491 53.642 54.000 0.222 0.000 0.848 37 D CB 0.861 41.743 40.800 0.137 0.000 1.107 37 D HN 0.242 nan 8.370 nan 0.000 0.471 38 L N 4.320 125.614 121.223 0.119 0.000 2.307 38 L HA 0.028 4.369 4.340 0.001 0.000 0.211 38 L C 2.248 179.137 176.870 0.033 0.000 1.099 38 L CA 0.905 55.783 54.840 0.062 0.000 0.816 38 L CB -0.746 41.341 42.059 0.046 0.000 0.952 38 L HN 0.435 nan 8.230 nan 0.000 0.455 39 K N 0.041 120.467 120.400 0.044 0.000 2.057 39 K HA -0.097 4.224 4.320 0.001 0.000 0.206 39 K C 2.218 178.815 176.600 -0.006 0.000 1.050 39 K CA 1.608 57.903 56.287 0.013 0.000 0.935 39 K CB -0.022 32.489 32.500 0.019 0.000 0.715 39 K HN 0.373 nan 8.250 nan 0.000 0.439 40 S N 0.346 116.052 115.700 0.010 0.000 2.395 40 S HA -0.077 4.394 4.470 0.001 0.000 0.225 40 S C 2.084 176.744 174.600 0.100 0.000 1.027 40 S CA 1.264 59.448 58.200 -0.026 0.000 0.965 40 S CB -0.455 62.654 63.200 -0.152 0.000 0.812 40 S HN 0.098 nan 8.310 nan 0.000 0.482 41 T N 1.911 116.546 114.554 0.135 0.000 2.746 41 T HA -0.108 4.242 4.350 0.001 0.000 0.267 41 T C 1.946 176.472 174.700 -0.290 0.000 1.039 41 T CA 1.814 63.868 62.100 -0.077 0.000 1.142 41 T CB -0.476 68.315 68.868 -0.127 0.000 0.866 41 T HN 0.395 nan 8.240 nan 0.000 0.444 42 Q N 1.021 120.720 119.800 -0.168 0.000 2.119 42 Q HA 0.114 4.454 4.340 0.001 0.000 0.201 42 Q C 2.330 178.237 176.000 -0.155 0.000 0.972 42 Q CA 1.601 57.299 55.803 -0.174 0.000 0.847 42 Q CB -0.747 27.934 28.738 -0.095 0.000 0.903 42 Q HN 0.518 nan 8.270 nan 0.000 0.433 43 A N 0.108 122.866 122.820 -0.104 0.000 1.883 43 A HA -0.113 4.207 4.320 0.001 0.000 0.217 43 A C 2.247 179.779 177.584 -0.085 0.000 1.186 43 A CA 2.048 54.037 52.037 -0.080 0.000 0.624 43 A CB -1.112 17.847 19.000 -0.068 0.000 0.822 43 A HN 0.471 nan 8.150 nan 0.000 0.444 44 A N -0.349 122.418 122.820 -0.088 0.000 1.897 44 A HA 0.007 4.328 4.320 0.001 0.000 0.215 44 A C 2.127 179.586 177.584 -0.208 0.000 1.181 44 A CA 1.381 53.391 52.037 -0.045 0.000 0.620 44 A CB -0.535 18.566 19.000 0.169 0.000 0.821 44 A HN 0.487 nan 8.150 nan 0.000 0.443 45 I N -0.110 120.169 120.570 -0.484 0.000 2.252 45 I HA -0.218 3.953 4.170 0.001 0.000 0.245 45 I C 1.805 177.829 176.117 -0.156 0.000 1.102 45 I CA 1.376 62.424 61.300 -0.420 0.000 1.385 45 I CB -0.445 37.238 38.000 -0.528 0.000 1.064 45 I HN 0.234 nan 8.210 nan 0.000 0.414 46 D N 0.631 120.956 120.400 -0.126 0.000 2.117 46 D HA -0.201 4.440 4.640 0.001 0.000 0.197 46 D C 2.259 178.546 176.300 -0.021 0.000 0.987 46 D CA 1.292 55.256 54.000 -0.060 0.000 0.829 46 D CB -0.253 40.515 40.800 -0.052 0.000 0.961 46 D HN 0.436 nan 8.370 nan 0.000 0.460 47 Q N -0.099 119.694 119.800 -0.012 0.000 2.079 47 Q HA -0.021 4.320 4.340 0.001 0.000 0.200 47 Q C 2.453 178.486 176.000 0.055 0.000 0.974 47 Q CA 0.601 56.422 55.803 0.030 0.000 0.840 47 Q CB 0.078 28.840 28.738 0.041 0.000 0.898 47 Q HN 0.323 nan 8.270 nan 0.000 0.430 48 I N 0.970 121.574 120.570 0.057 0.000 2.315 48 I HA -0.280 3.891 4.170 0.001 0.000 0.248 48 I C 1.520 177.678 176.117 0.068 0.000 1.117 48 I CA 1.169 62.523 61.300 0.090 0.000 1.404 48 I CB -0.210 37.880 38.000 0.150 0.000 1.071 48 I HN 0.271 nan 8.210 nan 0.000 0.419 49 N N 0.366 119.090 118.700 0.040 0.000 2.188 49 N HA -0.108 4.633 4.740 0.001 0.000 0.184 49 N C 2.007 177.535 175.510 0.030 0.000 1.018 49 N CA 0.931 54.000 53.050 0.032 0.000 0.858 49 N CB -0.267 38.228 38.487 0.013 0.000 0.989 49 N HN 0.372 nan 8.380 nan 0.000 0.426 50 G N 2.516 111.333 108.800 0.028 0.000 2.491 50 G HA2 -0.351 3.610 3.960 0.001 0.000 0.218 50 G HA3 -0.351 3.610 3.960 0.001 0.000 0.218 50 G C 1.417 176.339 174.900 0.035 0.000 1.180 50 G CA 1.373 46.490 45.100 0.028 0.000 0.774 50 G HN 0.441 nan 8.290 nan 0.000 0.562 51 K N -0.193 120.237 120.400 0.051 0.000 2.155 51 K HA 0.155 4.476 4.320 0.001 0.000 0.203 51 K C 2.341 178.966 176.600 0.043 0.000 1.052 51 K CA 1.007 57.325 56.287 0.051 0.000 0.948 51 K CB -0.394 32.153 32.500 0.079 0.000 0.728 51 K HN 0.246 nan 8.250 nan 0.000 0.448 52 L N 2.420 123.670 121.223 0.045 0.000 2.083 52 L HA -0.107 4.234 4.340 0.001 0.000 0.209 52 L C 1.390 178.276 176.870 0.026 0.000 1.083 52 L CA 1.715 56.577 54.840 0.037 0.000 0.752 52 L CB -0.683 41.401 42.059 0.041 0.000 0.899 52 L HN 0.225 nan 8.230 nan 0.000 0.433 53 N N -0.413 118.301 118.700 0.024 0.000 2.270 53 N HA -0.145 4.595 4.740 0.001 0.000 0.181 53 N C 1.983 177.502 175.510 0.016 0.000 1.016 53 N CA 0.948 54.008 53.050 0.017 0.000 0.870 53 N CB -0.273 38.223 38.487 0.015 0.000 0.979 53 N HN 0.269 nan 8.380 nan 0.000 0.431 54 R N 0.632 121.143 120.500 0.018 0.000 2.115 54 R HA 0.067 4.407 4.340 0.001 0.000 0.230 54 R C 1.726 178.037 176.300 0.019 0.000 1.111 54 R CA 0.606 56.716 56.100 0.017 0.000 0.976 54 R CB -0.181 30.129 30.300 0.017 0.000 0.870 54 R HN -0.028 nan 8.270 nan 0.000 0.445 55 V N 0.006 119.933 119.914 0.021 0.000 2.488 55 V HA -0.102 4.019 4.120 0.001 0.000 0.246 55 V C 1.684 177.786 176.094 0.013 0.000 1.046 55 V CA 1.190 63.503 62.300 0.021 0.000 1.053 55 V CB -0.247 31.590 31.823 0.024 0.000 0.679 55 V HN 0.224 nan 8.190 nan 0.000 0.458 56 I N -0.112 120.464 120.570 0.010 0.000 3.550 56 I HA 0.017 4.187 4.170 0.001 0.000 0.295 56 I C 1.222 177.338 176.117 -0.002 0.000 1.291 56 I CA 0.523 61.825 61.300 0.002 0.000 1.298 56 I CB -0.416 37.587 38.000 0.005 0.000 1.026 56 I HN 0.340 nan 8.210 nan 0.000 0.491 57 E N 0.487 120.688 120.200 0.002 0.000 2.435 57 E HA -0.055 4.296 4.350 0.001 0.000 0.256 57 E C 0.509 177.104 176.600 -0.008 0.000 1.245 57 E CA -0.550 55.850 56.400 0.001 0.000 0.989 57 E CB 0.406 30.111 29.700 0.008 0.000 0.983 57 E HN -0.152 nan 8.360 nan 0.000 0.480 58 K N 1.643 122.038 120.400 -0.008 0.000 2.434 58 K HA -0.102 4.218 4.320 0.001 0.000 0.266 58 K C -0.843 175.735 176.600 -0.036 0.000 1.096 58 K CA 0.476 56.753 56.287 -0.017 0.000 1.182 58 K CB -0.594 31.900 32.500 -0.009 0.000 0.813 58 K HN 0.416 nan 8.250 nan 0.000 0.490 59 T N 2.772 117.296 114.554 -0.050 0.000 2.901 59 T HA 0.199 4.550 4.350 0.001 0.000 0.301 59 T C 0.206 174.854 174.700 -0.086 0.000 1.012 59 T CA -0.987 61.064 62.100 -0.081 0.000 1.135 59 T CB 0.346 69.163 68.868 -0.085 0.000 0.936 59 T HN 0.595 nan 8.240 nan 0.000 0.539 60 N N 1.878 120.509 118.700 -0.115 0.000 2.518 60 N HA 0.222 4.963 4.740 0.001 0.000 0.283 60 N C -0.390 175.019 175.510 -0.169 0.000 1.119 60 N CA -0.978 52.002 53.050 -0.116 0.000 0.983 60 N CB 0.808 39.229 38.487 -0.110 0.000 1.139 60 N HN 0.897 nan 8.380 nan 0.000 0.465 61 E N 0.541 120.619 120.200 -0.204 0.000 2.179 61 E HA 0.474 4.825 4.350 0.001 0.000 0.275 61 E C -0.844 175.445 176.600 -0.519 0.000 0.945 61 E CA -0.979 55.198 56.400 -0.371 0.000 0.792 61 E CB 1.582 31.042 29.700 -0.399 0.000 1.125 61 E HN 0.325 nan 8.360 nan 0.000 0.397 62 K N 2.566 122.602 120.400 -0.607 0.000 2.375 62 K HA 0.431 4.752 4.320 0.001 0.000 0.249 62 K C -0.927 175.295 176.600 -0.631 0.000 0.942 62 K CA -0.697 55.298 56.287 -0.486 0.000 0.806 62 K CB 1.379 33.740 32.500 -0.232 0.000 1.227 62 K HN 0.490 nan 8.250 nan 0.000 0.430 63 F N -0.187 119.773 119.950 0.017 0.000 2.071 63 F HA 0.187 4.714 4.527 0.000 0.000 0.206 63 F C 0.645 176.486 175.800 0.068 0.000 1.258 63 F CA -0.189 57.834 58.000 0.038 0.000 1.283 63 F CB -0.612 38.415 39.000 0.045 0.000 1.834 63 F HN 0.518 nan 8.300 nan 0.000 0.216 64 H N 1.301 120.498 119.070 0.213 0.000 2.955 64 H HA 0.276 4.833 4.556 0.001 0.000 0.290 64 H C -0.178 175.194 175.328 0.072 0.000 1.047 64 H CA 0.327 56.437 56.048 0.104 0.000 1.484 64 H CB 0.359 30.168 29.762 0.079 0.000 1.501 64 H HN 0.309 nan 8.280 nan 0.000 0.521 65 Q N 3.471 123.122 119.800 -0.248 0.000 3.087 65 Q HA 0.420 4.760 4.340 0.001 0.000 0.202 65 Q C -0.117 175.731 176.000 -0.252 0.000 1.163 65 Q CA -0.775 54.922 55.803 -0.177 0.000 0.389 65 Q CB 0.872 29.551 28.738 -0.098 0.000 5.541 65 Q HN 0.731 nan 8.270 nan 0.000 0.301 66 I N -1.877 118.610 120.570 -0.138 0.000 2.982 66 I HA 0.484 4.655 4.170 0.001 0.000 0.312 66 I C -0.448 175.611 176.117 -0.097 0.000 1.041 66 I CA -1.123 60.123 61.300 -0.089 0.000 1.053 66 I CB 1.445 39.450 38.000 0.009 0.000 1.248 66 I HN 0.174 nan 8.210 nan 0.000 0.471 67 E N 2.702 122.859 120.200 -0.071 0.000 2.313 67 E HA 0.203 4.554 4.350 0.001 0.000 0.276 67 E C -0.382 176.064 176.600 -0.256 0.000 1.031 67 E CA -0.309 55.975 56.400 -0.193 0.000 0.857 67 E CB 1.244 30.786 29.700 -0.264 0.000 1.040 67 E HN 0.497 nan 8.360 nan 0.000 0.408 68 K N 1.568 121.786 120.400 -0.304 0.000 2.374 68 K HA 0.259 4.580 4.320 0.001 0.000 0.202 68 K C -0.057 176.346 176.600 -0.329 0.000 1.040 68 K CA 0.088 56.254 56.287 -0.202 0.000 1.085 68 K CB 1.155 33.602 32.500 -0.088 0.000 0.873 68 K HN 0.434 nan 8.250 nan 0.000 0.539 69 E N 0.054 119.871 120.200 -0.640 0.000 2.314 69 E HA 0.505 4.856 4.350 0.001 0.000 0.272 69 E C -1.433 174.694 176.600 -0.788 0.000 0.884 69 E CA -0.604 55.512 56.400 -0.473 0.000 0.753 69 E CB 1.721 31.289 29.700 -0.220 0.000 1.213 69 E HN -0.159 nan 8.360 nan 0.000 0.432 70 F N 0.254 120.209 119.950 0.009 0.000 2.576 70 F HA 0.263 4.791 4.527 0.002 0.000 0.313 70 F C 0.976 176.782 175.800 0.010 0.000 1.078 70 F CA -0.639 57.367 58.000 0.010 0.000 0.921 70 F CB 2.145 41.152 39.000 0.012 0.000 1.232 70 F HN 0.435 nan 8.300 nan 0.000 0.459 71 S N -1.479 114.322 115.700 0.169 0.000 2.540 71 S HA 0.275 4.746 4.470 0.001 0.000 0.222 71 S C 0.107 174.763 174.600 0.094 0.000 1.008 71 S CA -0.170 58.090 58.200 0.100 0.000 0.939 71 S CB 0.398 63.633 63.200 0.058 0.000 0.865 71 S HN 0.550 nan 8.310 nan 0.000 0.499 72 E N 0.852 121.120 120.200 0.114 0.000 2.410 72 E HA 0.563 4.913 4.350 0.001 0.000 0.269 72 E C -1.538 175.093 176.600 0.051 0.000 0.937 72 E CA -0.826 55.615 56.400 0.070 0.000 0.793 72 E CB 2.613 32.347 29.700 0.057 0.000 1.314 72 E HN 0.009 nan 8.360 nan 0.000 0.447 73 V N 2.553 122.478 119.914 0.019 0.000 2.383 73 V HA 0.237 4.358 4.120 0.001 0.000 0.275 73 V C 0.750 176.829 176.094 -0.025 0.000 1.036 73 V CA 0.175 62.469 62.300 -0.011 0.000 0.889 73 V CB 1.275 33.093 31.823 -0.008 0.000 0.985 73 V HN 0.631 nan 8.190 nan 0.000 0.459 74 E N 3.178 123.341 120.200 -0.061 0.000 2.441 74 E HA 0.397 4.748 4.350 0.001 0.000 0.212 74 E C 1.141 177.702 176.600 -0.065 0.000 0.840 74 E CA 0.541 56.907 56.400 -0.056 0.000 1.143 74 E CB 1.185 30.843 29.700 -0.069 0.000 1.153 74 E HN 0.966 nan 8.360 nan 0.000 0.539 75 G N 2.088 110.837 108.800 -0.085 0.000 2.578 75 G HA2 -0.376 3.585 3.960 0.001 0.000 0.232 75 G HA3 -0.376 3.585 3.960 0.001 0.000 0.232 75 G C 0.613 175.462 174.900 -0.086 0.000 1.176 75 G CA 0.201 45.258 45.100 -0.073 0.000 0.968 75 G HN 0.183 nan 8.290 nan 0.000 0.583 76 R N 0.184 120.645 120.500 -0.066 0.000 2.080 76 R HA -0.037 4.304 4.340 0.001 0.000 0.236 76 R C 2.817 179.076 176.300 -0.069 0.000 1.137 76 R CA 2.553 58.614 56.100 -0.064 0.000 0.943 76 R CB -0.475 29.797 30.300 -0.047 0.000 0.846 76 R HN 0.704 nan 8.270 nan 0.000 0.431 77 I N 0.724 121.256 120.570 -0.062 0.000 2.493 77 I HA -0.212 3.959 4.170 0.001 0.000 0.254 77 I C 2.353 178.412 176.117 -0.097 0.000 1.160 77 I CA 1.431 62.699 61.300 -0.052 0.000 1.445 77 I CB -0.119 37.866 38.000 -0.026 0.000 1.086 77 I HN 0.333 nan 8.210 nan 0.000 0.433 78 Q N 0.018 119.709 119.800 -0.183 0.000 2.187 78 Q HA -0.188 4.152 4.340 0.001 0.000 0.199 78 Q C 1.568 177.385 176.000 -0.304 0.000 0.957 78 Q CA 1.419 56.987 55.803 -0.391 0.000 0.857 78 Q CB 0.023 28.433 28.738 -0.547 0.000 0.929 78 Q HN 0.481 nan 8.270 nan 0.000 0.453 79 D N 0.647 120.941 120.400 -0.178 0.000 2.149 79 D HA -0.169 4.472 4.640 0.001 0.000 0.198 79 D C 1.791 178.069 176.300 -0.035 0.000 0.990 79 D CA 0.712 54.650 54.000 -0.104 0.000 0.839 79 D CB -0.063 40.682 40.800 -0.092 0.000 0.948 79 D HN 0.213 nan 8.370 nan 0.000 0.460 80 L N 1.204 122.409 121.223 -0.030 0.000 2.027 80 L HA -0.091 4.250 4.340 0.001 0.000 0.206 80 L C 1.924 178.848 176.870 0.091 0.000 1.074 80 L CA 1.687 56.552 54.840 0.040 0.000 0.745 80 L CB -0.509 41.560 42.059 0.018 0.000 0.898 80 L HN -0.050 nan 8.230 nan 0.000 0.433 81 E N -0.473 119.756 120.200 0.048 0.000 2.085 81 E HA -0.290 4.061 4.350 0.001 0.000 0.194 81 E C 2.155 178.848 176.600 0.155 0.000 0.994 81 E CA 1.702 58.172 56.400 0.118 0.000 0.801 81 E CB -0.104 29.702 29.700 0.177 0.000 0.743 81 E HN 0.441 nan 8.360 nan 0.000 0.453 82 K N -0.038 120.429 120.400 0.111 0.000 2.026 82 K HA -0.185 4.135 4.320 0.001 0.000 0.208 82 K C 2.017 178.709 176.600 0.154 0.000 1.048 82 K CA 1.348 57.723 56.287 0.147 0.000 0.929 82 K CB -0.287 32.267 32.500 0.089 0.000 0.713 82 K HN 0.173 nan 8.250 nan 0.000 0.439 83 Y N 0.673 120.984 120.300 0.020 0.000 2.224 83 Y HA -0.266 4.285 4.550 0.001 0.000 0.289 83 Y C 1.949 177.866 175.900 0.027 0.000 1.146 83 Y CA 0.989 59.100 58.100 0.017 0.000 1.182 83 Y CB 0.105 38.566 38.460 0.002 0.000 0.983 83 Y HN -0.196 nan 8.280 nan 0.000 0.524 84 V N 0.102 120.078 119.914 0.104 0.000 2.343 84 V HA -0.273 3.848 4.120 0.001 0.000 0.247 84 V C 2.162 178.249 176.094 -0.010 0.000 1.051 84 V CA 2.262 64.579 62.300 0.028 0.000 1.036 84 V CB -0.520 31.350 31.823 0.077 0.000 0.654 84 V HN 0.344 nan 8.190 nan 0.000 0.451 85 E N 0.305 120.522 120.200 0.028 0.000 2.112 85 E HA -0.192 4.159 4.350 0.001 0.000 0.190 85 E C 1.791 178.392 176.600 0.002 0.000 0.979 85 E CA 1.326 57.743 56.400 0.029 0.000 0.814 85 E CB -0.284 29.449 29.700 0.055 0.000 0.762 85 E HN 0.654 nan 8.360 nan 0.000 0.460 86 D N -1.130 119.255 120.400 -0.025 0.000 2.144 86 D HA -0.130 4.511 4.640 0.001 0.000 0.200 86 D C 1.836 178.069 176.300 -0.112 0.000 0.978 86 D CA 2.072 56.045 54.000 -0.046 0.000 0.833 86 D CB -0.213 40.566 40.800 -0.035 0.000 0.961 86 D HN 0.325 nan 8.370 nan 0.000 0.470 87 T N -2.108 112.308 114.554 -0.231 0.000 2.951 87 T HA -0.104 4.246 4.350 0.001 0.000 0.268 87 T C 1.889 176.527 174.700 -0.103 0.000 1.073 87 T CA 1.015 62.973 62.100 -0.237 0.000 1.134 87 T CB -0.301 68.321 68.868 -0.410 0.000 0.884 87 T HN 0.115 nan 8.240 nan 0.000 0.479 88 K N 0.996 121.376 120.400 -0.034 0.000 2.026 88 K HA -0.010 4.311 4.320 0.001 0.000 0.208 88 K C 2.252 178.946 176.600 0.157 0.000 1.048 88 K CA 1.377 57.708 56.287 0.073 0.000 0.929 88 K CB -0.368 32.201 32.500 0.116 0.000 0.713 88 K HN 0.431 nan 8.250 nan 0.000 0.439 89 I N 1.476 122.111 120.570 0.109 0.000 2.202 89 I HA -0.263 3.908 4.170 0.001 0.000 0.242 89 I C 1.677 177.860 176.117 0.110 0.000 1.091 89 I CA 1.259 62.637 61.300 0.131 0.000 1.368 89 I CB -0.284 37.759 38.000 0.070 0.000 1.058 89 I HN 0.195 nan 8.210 nan 0.000 0.410 90 D N 0.750 121.175 120.400 0.041 0.000 2.178 90 D HA -0.113 4.528 4.640 0.001 0.000 0.202 90 D C 2.312 178.632 176.300 0.033 0.000 0.974 90 D CA 1.101 55.121 54.000 0.033 0.000 0.841 90 D CB -0.173 40.621 40.800 -0.011 0.000 0.953 90 D HN 0.293 nan 8.370 nan 0.000 0.478 91 L N -1.107 120.098 121.223 -0.029 0.000 2.056 91 L HA -0.093 4.248 4.340 0.001 0.000 0.207 91 L C 2.183 178.955 176.870 -0.164 0.000 1.078 91 L CA 0.884 55.647 54.840 -0.129 0.000 0.749 91 L CB -0.212 41.707 42.059 -0.233 0.000 0.901 91 L HN 0.119 nan 8.230 nan 0.000 0.433 92 W N -0.700 120.622 121.300 0.037 0.000 2.467 92 W HA -0.111 4.550 4.660 0.002 0.000 0.275 92 W C 2.723 179.266 176.519 0.040 0.000 1.239 92 W CA 0.768 58.134 57.345 0.035 0.000 1.266 92 W CB -0.017 29.448 29.460 0.008 0.000 1.112 92 W HN 0.000 nan 8.180 nan 0.000 0.576 93 S N -0.902 114.936 115.700 0.231 0.000 2.387 93 S HA -0.225 4.245 4.470 0.001 0.000 0.226 93 S C 1.405 176.078 174.600 0.121 0.000 1.026 93 S CA 1.118 59.412 58.200 0.156 0.000 0.972 93 S CB -0.697 62.572 63.200 0.115 0.000 0.814 93 S HN 0.417 nan 8.310 nan 0.000 0.477 94 Y N 3.207 123.509 120.300 0.003 0.000 2.145 94 Y HA -0.151 4.400 4.550 0.001 0.000 0.286 94 Y C 2.115 178.001 175.900 -0.022 0.000 1.145 94 Y CA 1.522 59.608 58.100 -0.023 0.000 1.148 94 Y CB -0.489 37.936 38.460 -0.058 0.000 0.981 94 Y HN 0.148 nan 8.280 nan 0.000 0.507 95 N N 0.670 119.402 118.700 0.054 0.000 2.061 95 N HA -0.235 4.505 4.740 0.001 0.000 0.193 95 N C 1.937 177.432 175.510 -0.024 0.000 1.030 95 N CA 1.713 54.741 53.050 -0.037 0.000 0.856 95 N CB -0.712 37.726 38.487 -0.082 0.000 1.023 95 N HN 0.574 nan 8.380 nan 0.000 0.424 96 A N 0.621 123.478 122.820 0.062 0.000 1.930 96 A HA -0.117 4.204 4.320 0.001 0.000 0.217 96 A C 2.202 179.763 177.584 -0.038 0.000 1.175 96 A CA 1.534 53.599 52.037 0.046 0.000 0.627 96 A CB -0.441 18.608 19.000 0.081 0.000 0.815 96 A HN 0.289 nan 8.150 nan 0.000 0.443 97 E N -0.254 119.893 120.200 -0.088 0.000 2.072 97 E HA -0.157 4.194 4.350 0.001 0.000 0.191 97 E C 1.761 178.250 176.600 -0.186 0.000 0.985 97 E CA 1.271 57.598 56.400 -0.121 0.000 0.801 97 E CB -0.323 29.304 29.700 -0.122 0.000 0.750 97 E HN 0.432 nan 8.360 nan 0.000 0.452 98 L N -0.122 120.904 121.223 -0.329 0.000 2.156 98 L HA 0.025 4.365 4.340 0.001 0.000 0.208 98 L C 2.067 178.849 176.870 -0.147 0.000 1.095 98 L CA 1.196 55.858 54.840 -0.297 0.000 0.770 98 L CB -0.549 41.241 42.059 -0.449 0.000 0.914 98 L HN 0.318 nan 8.230 nan 0.000 0.439 99 L N -0.586 120.573 121.223 -0.106 0.000 1.994 99 L HA -0.134 4.207 4.340 0.001 0.000 0.208 99 L C 2.582 179.437 176.870 -0.026 0.000 1.071 99 L CA 2.311 57.125 54.840 -0.043 0.000 0.745 99 L CB -0.796 41.259 42.059 -0.007 0.000 0.892 99 L HN 0.303 nan 8.230 nan 0.000 0.431 100 V N -2.236 117.663 119.914 -0.025 0.000 2.667 100 V HA -0.043 4.078 4.120 0.001 0.000 0.252 100 V C 2.416 178.503 176.094 -0.013 0.000 1.065 100 V CA 1.336 63.630 62.300 -0.010 0.000 1.083 100 V CB -1.508 30.310 31.823 -0.008 0.000 0.692 100 V HN 0.446 nan 8.190 nan 0.000 0.468 101 A N 0.936 123.737 122.820 -0.032 0.000 1.877 101 A HA -0.041 4.280 4.320 0.001 0.000 0.216 101 A C 2.242 179.823 177.584 -0.006 0.000 1.186 101 A CA 2.198 54.219 52.037 -0.025 0.000 0.620 101 A CB -0.700 18.272 19.000 -0.047 0.000 0.822 101 A HN 0.577 nan 8.150 nan 0.000 0.443 102 L N -0.699 120.517 121.223 -0.012 0.000 1.976 102 L HA -0.198 4.143 4.340 0.001 0.000 0.209 102 L C 2.792 179.690 176.870 0.047 0.000 1.071 102 L CA 1.523 56.369 54.840 0.010 0.000 0.746 102 L CB -0.686 41.367 42.059 -0.011 0.000 0.890 102 L HN 0.381 nan 8.230 nan 0.000 0.432 103 E N 0.292 120.516 120.200 0.040 0.000 2.070 103 E HA -0.232 4.118 4.350 0.001 0.000 0.197 103 E C 1.963 178.623 176.600 0.101 0.000 1.004 103 E CA 1.401 57.848 56.400 0.078 0.000 0.805 103 E CB -0.481 29.249 29.700 0.050 0.000 0.744 103 E HN 0.483 nan 8.360 nan 0.000 0.451 104 N N 0.783 119.516 118.700 0.055 0.000 2.166 104 N HA -0.168 4.573 4.740 0.001 0.000 0.186 104 N C 1.867 177.402 175.510 0.042 0.000 1.019 104 N CA 1.052 54.125 53.050 0.039 0.000 0.856 104 N CB -0.381 38.114 38.487 0.015 0.000 0.993 104 N HN 0.164 nan 8.380 nan 0.000 0.426 105 Q N 0.348 120.180 119.800 0.053 0.000 2.050 105 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 105 Q C 2.042 178.093 176.000 0.084 0.000 0.980 105 Q CA 1.505 57.340 55.803 0.055 0.000 0.840 105 Q CB -0.496 28.274 28.738 0.054 0.000 0.898 105 Q HN 0.557 nan 8.270 nan 0.000 0.424 106 H N -1.269 117.820 119.070 0.031 0.000 2.423 106 H HA -0.058 4.499 4.556 0.001 0.000 0.297 106 H C 1.228 176.589 175.328 0.055 0.000 1.075 106 H CA 1.708 57.784 56.048 0.047 0.000 1.342 106 H CB 0.353 30.139 29.762 0.040 0.000 1.395 106 H HN 0.330 nan 8.280 nan 0.000 0.530 107 T N 1.030 115.569 114.554 -0.024 0.000 2.857 107 T HA -0.028 4.322 4.350 0.001 0.000 0.266 107 T C 2.280 176.949 174.700 -0.052 0.000 1.048 107 T CA 1.010 63.075 62.100 -0.057 0.000 1.139 107 T CB -0.059 68.828 68.868 0.031 0.000 0.874 107 T HN 0.277 nan 8.240 nan 0.000 0.455 108 I N 1.372 121.927 120.570 -0.024 0.000 2.286 108 I HA -0.159 4.012 4.170 0.001 0.000 0.248 108 I C 2.084 178.199 176.117 -0.002 0.000 1.115 108 I CA 1.130 62.420 61.300 -0.016 0.000 1.392 108 I CB -0.252 37.741 38.000 -0.011 0.000 1.065 108 I HN 0.139 nan 8.210 nan 0.000 0.418 109 D N 0.527 120.927 120.400 0.001 0.000 2.234 109 D HA -0.100 4.540 4.640 0.001 0.000 0.205 109 D C 2.137 178.444 176.300 0.013 0.000 0.962 109 D CA 0.779 54.828 54.000 0.082 0.000 0.855 109 D CB -0.103 40.787 40.800 0.150 0.000 0.951 109 D HN 0.325 nan 8.370 nan 0.000 0.500 110 L N 1.169 122.303 121.223 -0.149 0.000 1.994 110 L HA -0.177 4.164 4.340 0.001 0.000 0.208 110 L C 2.378 179.197 176.870 -0.084 0.000 1.071 110 L CA 1.978 56.706 54.840 -0.186 0.000 0.745 110 L CB -0.640 41.230 42.059 -0.316 0.000 0.892 110 L HN 0.072 nan 8.230 nan 0.000 0.431 111 T N -3.986 110.574 114.554 0.010 0.000 2.867 111 T HA -0.209 4.142 4.350 0.001 0.000 0.268 111 T C 1.671 176.420 174.700 0.081 0.000 1.057 111 T CA 1.116 63.302 62.100 0.142 0.000 1.136 111 T CB -0.528 68.442 68.868 0.171 0.000 0.874 111 T HN 0.400 nan 8.240 nan 0.000 0.466 112 D N 1.419 121.826 120.400 0.013 0.000 2.117 112 D HA -0.111 4.529 4.640 0.001 0.000 0.197 112 D C 2.383 178.596 176.300 -0.146 0.000 0.987 112 D CA 1.476 55.479 54.000 0.005 0.000 0.829 112 D CB -0.545 40.334 40.800 0.132 0.000 0.961 112 D HN 0.445 nan 8.370 nan 0.000 0.460 113 S N -0.287 115.187 115.700 -0.378 0.000 2.356 113 S HA -0.155 4.315 4.470 0.001 0.000 0.223 113 S C 1.753 176.076 174.600 -0.461 0.000 1.032 113 S CA 1.180 58.889 58.200 -0.819 0.000 1.005 113 S CB -0.227 62.442 63.200 -0.884 0.000 0.867 113 S HN 0.180 nan 8.310 nan 0.000 0.449 114 E N 0.650 120.651 120.200 -0.331 0.000 2.110 114 E HA -0.124 4.227 4.350 0.001 0.000 0.193 114 E C 1.934 178.183 176.600 -0.585 0.000 0.988 114 E CA 1.040 57.188 56.400 -0.419 0.000 0.804 114 E CB -0.503 28.929 29.700 -0.447 0.000 0.745 114 E HN 0.574 nan 8.360 nan 0.000 0.458 115 M N 1.509 120.823 119.600 -0.477 0.000 2.086 115 M HA -0.175 4.306 4.480 0.001 0.000 0.261 115 M C 1.779 177.989 176.300 -0.150 0.000 1.067 115 M CA 1.685 56.787 55.300 -0.330 0.000 1.116 115 M CB -0.471 32.059 32.600 -0.115 0.000 1.348 115 M HN -0.032 nan 8.290 nan 0.000 0.407 116 N N -0.249 118.387 118.700 -0.106 0.000 2.120 116 N HA -0.153 4.588 4.740 0.001 0.000 0.188 116 N C 1.439 176.998 175.510 0.082 0.000 1.024 116 N CA 1.676 54.770 53.050 0.073 0.000 0.852 116 N CB -0.047 38.476 38.487 0.061 0.000 1.003 116 N HN 0.438 nan 8.380 nan 0.000 0.424 117 K N 0.151 120.506 120.400 -0.075 0.000 2.097 117 K HA -0.110 4.211 4.320 0.001 0.000 0.206 117 K C 2.000 178.591 176.600 -0.015 0.000 1.049 117 K CA 0.790 57.046 56.287 -0.051 0.000 0.933 117 K CB -0.278 32.147 32.500 -0.125 0.000 0.717 117 K HN 0.265 nan 8.250 nan 0.000 0.442 118 L N 0.343 121.524 121.223 -0.070 0.000 2.046 118 L HA -0.185 4.156 4.340 0.001 0.000 0.208 118 L C 2.339 179.256 176.870 0.077 0.000 1.077 118 L CA 1.221 56.034 54.840 -0.045 0.000 0.747 118 L CB -0.201 41.766 42.059 -0.152 0.000 0.896 118 L HN 0.115 nan 8.230 nan 0.000 0.432 119 F N 0.808 120.790 119.950 0.053 0.000 2.102 119 F HA -0.247 4.281 4.527 0.001 0.000 0.298 119 F C 2.586 178.525 175.800 0.231 0.000 1.105 119 F CA 1.680 59.802 58.000 0.203 0.000 1.239 119 F CB -0.102 39.060 39.000 0.271 0.000 0.991 119 F HN 0.053 nan 8.300 nan 0.000 0.474 120 E N 0.595 120.963 120.200 0.281 0.000 2.110 120 E HA -0.254 4.097 4.350 0.001 0.000 0.193 120 E C 2.185 178.803 176.600 0.030 0.000 0.988 120 E CA 1.251 57.752 56.400 0.168 0.000 0.804 120 E CB -0.408 29.395 29.700 0.172 0.000 0.745 120 E HN 0.496 nan 8.360 nan 0.000 0.458 121 K N 0.420 120.830 120.400 0.016 0.000 2.057 121 K HA -0.085 4.235 4.320 0.001 0.000 0.206 121 K C 2.068 178.628 176.600 -0.067 0.000 1.050 121 K CA 1.578 57.856 56.287 -0.014 0.000 0.935 121 K CB -0.051 32.450 32.500 0.003 0.000 0.715 121 K HN -0.074 nan 8.250 nan 0.000 0.439 122 T N 1.061 115.561 114.554 -0.090 0.000 2.746 122 T HA -0.133 4.217 4.350 0.001 0.000 0.267 122 T C 1.802 176.216 174.700 -0.476 0.000 1.039 122 T CA 1.362 63.337 62.100 -0.209 0.000 1.142 122 T CB -0.194 68.630 68.868 -0.073 0.000 0.866 122 T HN 0.349 nan 8.240 nan 0.000 0.444 123 R N 0.919 121.154 120.500 -0.442 0.000 2.080 123 R HA -0.090 4.251 4.340 0.001 0.000 0.236 123 R C 2.503 178.645 176.300 -0.263 0.000 1.137 123 R CA 1.576 57.424 56.100 -0.421 0.000 0.943 123 R CB -0.139 30.137 30.300 -0.040 0.000 0.846 123 R HN 0.268 nan 8.270 nan 0.000 0.431 124 R N 0.063 120.476 120.500 -0.146 0.000 2.120 124 R HA -0.173 4.168 4.340 0.001 0.000 0.234 124 R C 2.481 178.714 176.300 -0.110 0.000 1.123 124 R CA 1.890 57.932 56.100 -0.096 0.000 0.975 124 R CB -0.187 30.082 30.300 -0.051 0.000 0.866 124 R HN 0.446 nan 8.270 nan 0.000 0.446 125 Q N 0.658 120.378 119.800 -0.134 0.000 2.083 125 Q HA -0.088 4.253 4.340 0.001 0.000 0.198 125 Q C 1.715 177.666 176.000 -0.082 0.000 0.969 125 Q CA 1.093 56.849 55.803 -0.078 0.000 0.838 125 Q CB 0.094 28.772 28.738 -0.100 0.000 0.900 125 Q HN 0.346 nan 8.270 nan 0.000 0.436 126 L N 0.269 121.325 121.223 -0.277 0.000 2.551 126 L HA -0.080 4.261 4.340 0.001 0.000 0.228 126 L C 1.317 178.170 176.870 -0.030 0.000 1.153 126 L CA 0.049 54.733 54.840 -0.261 0.000 0.851 126 L CB -0.321 41.441 42.059 -0.495 0.000 0.959 126 L HN 0.254 nan 8.230 nan 0.000 0.451 127 R N 0.423 120.879 120.500 -0.074 0.000 3.641 127 R HA -0.286 4.054 4.340 0.001 0.000 0.527 127 R C 0.996 177.294 176.300 -0.002 0.000 0.241 127 R CA 2.133 58.181 56.100 -0.087 0.000 1.639 127 R CB -1.012 29.126 30.300 -0.271 0.000 0.890 127 R HN 0.225 nan 8.270 nan 0.000 0.608 128 E N 1.571 121.808 120.200 0.062 0.000 2.403 128 E HA 0.079 4.430 4.350 0.001 0.000 0.188 128 E C 0.568 177.201 176.600 0.057 0.000 1.056 128 E CA 0.100 56.536 56.400 0.060 0.000 0.892 128 E CB -0.103 29.647 29.700 0.084 0.000 1.049 128 E HN 0.307 nan 8.360 nan 0.000 0.465 129 N N 0.350 119.124 118.700 0.124 0.000 2.254 129 N HA 0.118 4.859 4.740 0.001 0.000 0.190 129 N C 0.120 175.739 175.510 0.182 0.000 1.107 129 N CA 0.149 53.314 53.050 0.192 0.000 0.869 129 N CB 1.014 39.720 38.487 0.366 0.000 0.983 129 N HN 0.034 nan 8.380 nan 0.000 0.487 130 A N -0.022 122.872 122.820 0.122 0.000 2.515 130 A HA 0.710 5.030 4.320 0.001 0.000 0.296 130 A C -1.043 176.689 177.584 0.246 0.000 1.094 130 A CA -0.575 51.584 52.037 0.204 0.000 0.718 130 A CB 1.935 20.965 19.000 0.050 0.000 1.307 130 A HN 0.023 nan 8.150 nan 0.000 0.408 131 E N 0.236 120.650 120.200 0.357 0.000 2.288 131 E HA 0.341 4.692 4.350 0.001 0.000 0.268 131 E C -1.141 175.635 176.600 0.293 0.000 0.885 131 E CA -0.643 55.934 56.400 0.295 0.000 0.767 131 E CB 2.333 32.203 29.700 0.283 0.000 1.220 131 E HN 0.665 nan 8.360 nan 0.000 0.427 132 E N 2.732 123.058 120.200 0.211 0.000 2.180 132 E HA 0.058 4.409 4.350 0.001 0.000 0.283 132 E C 0.171 176.787 176.600 0.026 0.000 1.061 132 E CA -0.030 56.403 56.400 0.054 0.000 0.861 132 E CB 0.588 30.316 29.700 0.048 0.000 1.056 132 E HN 0.483 nan 8.360 nan 0.000 0.407 133 M N 2.704 122.304 119.600 -0.000 0.000 2.659 133 M HA 0.089 4.570 4.480 0.001 0.000 0.243 133 M C 1.236 177.529 176.300 -0.012 0.000 1.111 133 M CA 0.913 56.223 55.300 0.016 0.000 1.070 133 M CB 0.372 32.988 32.600 0.026 0.000 1.525 133 M HN 0.849 nan 8.290 nan 0.000 0.517 134 G N 1.741 110.505 108.800 -0.060 0.000 2.143 134 G HA2 -0.271 3.690 3.960 0.001 0.000 0.248 134 G HA3 -0.271 3.690 3.960 0.001 0.000 0.248 134 G C 0.030 174.897 174.900 -0.055 0.000 0.991 134 G CA 0.512 45.550 45.100 -0.104 0.000 0.689 134 G HN 0.653 nan 8.290 nan 0.000 0.522 135 N N -1.086 117.614 118.700 -0.001 0.000 2.387 135 N HA 0.438 5.179 4.740 0.001 0.000 0.259 135 N C 1.305 176.884 175.510 0.116 0.000 1.369 135 N CA 0.474 53.567 53.050 0.072 0.000 0.867 135 N CB 0.112 38.630 38.487 0.053 0.000 1.341 135 N HN 1.494 nan 8.380 nan 0.000 0.495 136 G N -0.363 108.517 108.800 0.133 0.000 2.199 136 G HA2 -0.268 3.692 3.960 0.001 0.000 0.254 136 G HA3 -0.268 3.692 3.960 0.001 0.000 0.254 136 G C -0.182 174.861 174.900 0.238 0.000 0.982 136 G CA 0.271 45.503 45.100 0.219 0.000 0.632 136 G HN 0.494 nan 8.290 nan 0.000 0.529 137 C N 1.101 120.456 119.300 0.092 0.000 2.303 137 C HA 0.728 5.189 4.460 0.001 0.000 0.326 137 C C 0.288 175.232 174.990 -0.078 0.000 1.285 137 C CA -1.039 58.024 59.018 0.076 0.000 1.675 137 C CB -0.240 27.563 27.740 0.106 0.000 2.289 137 C HN 0.285 nan 8.230 nan 0.000 0.512 138 F N 2.158 122.193 119.950 0.142 0.000 2.394 138 F HA 0.367 4.894 4.527 0.001 0.000 0.340 138 F C 0.663 176.467 175.800 0.007 0.000 1.105 138 F CA -0.321 57.714 58.000 0.059 0.000 1.124 138 F CB 0.860 39.848 39.000 -0.020 0.000 1.145 138 F HN 0.456 nan 8.300 nan 0.000 0.505 139 K N 4.904 125.404 120.400 0.166 0.000 2.262 139 K HA 0.449 4.769 4.320 0.001 0.000 0.282 139 K C -0.843 175.708 176.600 -0.081 0.000 1.066 139 K CA -0.274 55.997 56.287 -0.027 0.000 0.901 139 K CB 0.367 32.797 32.500 -0.117 0.000 1.089 139 K HN 0.618 nan 8.250 nan 0.000 0.476 140 I N 5.239 125.702 120.570 -0.178 0.000 2.371 140 I HA 0.058 4.229 4.170 0.001 0.000 0.290 140 I C -0.192 175.720 176.117 -0.343 0.000 1.028 140 I CA -0.601 60.557 61.300 -0.237 0.000 1.345 140 I CB 0.654 38.434 38.000 -0.367 0.000 1.407 140 I HN 0.696 nan 8.210 nan 0.000 0.501 141 Y N 5.428 125.633 120.300 -0.159 0.000 2.775 141 Y HA 0.103 4.654 4.550 0.001 0.000 0.349 141 Y C 0.210 176.108 175.900 -0.004 0.000 1.094 141 Y CA -0.357 57.698 58.100 -0.076 0.000 1.467 141 Y CB -0.760 37.670 38.460 -0.050 0.000 1.272 141 Y HN 0.628 nan 8.280 nan 0.000 0.515 142 H N -2.911 116.186 119.070 0.046 0.000 3.042 142 H HA 0.305 4.862 4.556 0.001 0.000 0.346 142 H C -1.104 174.224 175.328 0.000 0.000 1.294 142 H CA -1.931 54.149 56.048 0.053 0.000 1.141 142 H CB 0.693 30.510 29.762 0.092 0.000 1.872 142 H HN -0.082 nan 8.280 nan 0.000 0.541 143 K N 1.493 122.030 120.400 0.229 0.000 2.419 143 K HA 0.268 4.588 4.320 0.001 0.000 0.282 143 K C -1.091 175.626 176.600 0.194 0.000 1.056 143 K CA -0.138 56.232 56.287 0.138 0.000 1.035 143 K CB -0.060 32.520 32.500 0.134 0.000 0.921 143 K HN 0.632 nan 8.250 nan 0.000 0.472 144 c N 7.203 125.810 118.600 0.013 0.000 2.335 144 c HA 0.275 4.846 4.570 0.001 0.000 0.318 144 c C -0.331 173.758 174.090 -0.002 0.000 1.150 144 c CA -0.914 55.408 56.329 -0.011 0.000 1.466 144 c CB -0.706 41.681 42.510 -0.205 0.000 2.024 144 c HN 1.026 nan 8.230 nan 0.000 0.429 145 D N 3.635 124.062 120.400 0.046 0.000 2.414 145 D HA 0.102 4.743 4.640 0.001 0.000 0.259 145 D C 0.918 177.222 176.300 0.006 0.000 1.269 145 D CA -0.310 53.712 54.000 0.037 0.000 1.028 145 D CB 0.498 41.330 40.800 0.055 0.000 1.093 145 D HN 0.365 nan 8.370 nan 0.000 0.545 146 N N -0.788 117.925 118.700 0.021 0.000 2.289 146 N HA -0.071 4.669 4.740 0.001 0.000 0.184 146 N C 1.506 176.998 175.510 -0.030 0.000 1.016 146 N CA 1.334 54.383 53.050 -0.002 0.000 0.872 146 N CB -0.498 38.019 38.487 0.050 0.000 0.973 146 N HN 0.591 nan 8.380 nan 0.000 0.433 147 A N 0.115 122.937 122.820 0.003 0.000 1.929 147 A HA -0.097 4.224 4.320 0.001 0.000 0.216 147 A C 2.628 180.222 177.584 0.017 0.000 1.176 147 A CA 1.043 53.086 52.037 0.010 0.000 0.628 147 A CB -1.099 17.919 19.000 0.029 0.000 0.816 147 A HN 0.457 nan 8.150 nan 0.000 0.444 148 c N 0.050 118.676 118.600 0.043 0.000 2.413 148 c HA -0.129 4.441 4.570 0.001 0.000 0.277 148 c C 2.477 176.552 174.090 -0.024 0.000 1.228 148 c CA 1.288 57.664 56.329 0.079 0.000 1.731 148 c CB -1.149 41.410 42.510 0.080 0.000 2.042 148 c HN 0.567 nan 8.230 nan 0.000 0.468 149 I N 1.224 121.697 120.570 -0.162 0.000 2.264 149 I HA -0.128 4.043 4.170 0.001 0.000 0.248 149 I C 2.512 178.466 176.117 -0.271 0.000 1.111 149 I CA 1.951 63.052 61.300 -0.331 0.000 1.382 149 I CB -1.728 35.873 38.000 -0.665 0.000 1.060 149 I HN 0.487 nan 8.210 nan 0.000 0.418 150 E N 1.540 121.642 120.200 -0.163 0.000 2.204 150 E HA -0.152 4.199 4.350 0.001 0.000 0.194 150 E C 2.218 178.770 176.600 -0.079 0.000 0.989 150 E CA 1.589 57.920 56.400 -0.114 0.000 0.824 150 E CB -0.141 29.528 29.700 -0.052 0.000 0.756 150 E HN 0.524 nan 8.360 nan 0.000 0.477 151 S N -0.384 115.300 115.700 -0.027 0.000 2.406 151 S HA -0.048 4.422 4.470 0.001 0.000 0.228 151 S C 2.144 176.758 174.600 0.023 0.000 1.020 151 S CA 0.823 59.042 58.200 0.032 0.000 0.965 151 S CB -0.497 62.768 63.200 0.109 0.000 0.798 151 S HN 0.309 nan 8.310 nan 0.000 0.488 152 I N 1.942 122.480 120.570 -0.055 0.000 2.142 152 I HA -0.171 4.000 4.170 0.001 0.000 0.240 152 I C 3.087 179.060 176.117 -0.240 0.000 1.078 152 I CA 1.360 62.548 61.300 -0.188 0.000 1.343 152 I CB -0.305 37.462 38.000 -0.390 0.000 1.046 152 I HN 0.256 nan 8.210 nan 0.000 0.405 153 R N 1.195 121.471 120.500 -0.374 0.000 2.073 153 R HA -0.163 4.177 4.340 0.001 0.000 0.234 153 R C 1.823 178.059 176.300 -0.106 0.000 1.134 153 R CA 1.838 57.684 56.100 -0.424 0.000 0.952 153 R CB -0.723 29.277 30.300 -0.501 0.000 0.850 153 R HN 0.514 nan 8.270 nan 0.000 0.433 154 N N -0.140 118.522 118.700 -0.063 0.000 2.461 154 N HA 0.002 4.742 4.740 0.001 0.000 0.188 154 N C 0.823 176.341 175.510 0.013 0.000 1.134 154 N CA 0.959 54.008 53.050 -0.002 0.000 0.878 154 N CB 0.400 38.888 38.487 0.002 0.000 0.972 154 N HN 0.326 nan 8.380 nan 0.000 0.456 155 G N -0.897 107.908 108.800 0.008 0.000 2.137 155 G HA2 -0.276 3.685 3.960 0.001 0.000 0.237 155 G HA3 -0.276 3.685 3.960 0.001 0.000 0.237 155 G C 0.553 175.483 174.900 0.049 0.000 1.002 155 G CA 0.640 45.757 45.100 0.029 0.000 0.702 155 G HN 0.729 nan 8.290 nan 0.000 0.515 156 T N -2.937 111.653 114.554 0.060 0.000 3.129 156 T HA 0.394 4.744 4.350 0.001 0.000 0.267 156 T C 0.763 175.528 174.700 0.109 0.000 1.018 156 T CA 0.080 62.219 62.100 0.066 0.000 0.903 156 T CB 0.201 69.091 68.868 0.037 0.000 1.067 156 T HN 0.877 nan 8.240 nan 0.000 0.549 157 Y N 3.102 123.407 120.300 0.008 0.000 2.721 157 Y HA 0.278 4.829 4.550 0.001 0.000 0.329 157 Y C -0.041 175.907 175.900 0.080 0.000 1.211 157 Y CA -0.566 57.561 58.100 0.044 0.000 1.512 157 Y CB 0.247 38.712 38.460 0.008 0.000 1.249 157 Y HN 0.126 nan 8.280 nan 0.000 0.549 158 D N 4.742 124.970 120.400 -0.288 0.000 2.359 158 D HA 0.072 4.713 4.640 0.001 0.000 0.230 158 D C 0.708 176.742 176.300 -0.444 0.000 1.118 158 D CA -0.336 53.517 54.000 -0.244 0.000 0.844 158 D CB 0.322 40.990 40.800 -0.220 0.000 1.059 158 D HN 0.807 nan 8.370 nan 0.000 0.493 159 H N 1.831 120.783 119.070 -0.197 0.000 2.457 159 H HA 0.002 4.559 4.556 0.001 0.000 0.294 159 H C 0.913 176.216 175.328 -0.041 0.000 1.064 159 H CA 1.002 57.026 56.048 -0.040 0.000 1.330 159 H CB 0.268 30.142 29.762 0.188 0.000 1.395 159 H HN 0.292 nan 8.280 nan 0.000 0.541 160 D N 0.881 120.675 120.400 -1.010 0.000 2.144 160 D HA -0.132 4.509 4.640 0.001 0.000 0.199 160 D C 2.313 178.365 176.300 -0.413 0.000 0.984 160 D CA 1.331 54.910 54.000 -0.701 0.000 0.834 160 D CB 0.035 40.543 40.800 -0.487 0.000 0.955 160 D HN 0.337 nan 8.370 nan 0.000 0.465 161 V N 0.359 119.997 119.914 -0.460 0.000 2.317 161 V HA -0.275 3.846 4.120 0.001 0.000 0.251 161 V C 1.557 177.282 176.094 -0.615 0.000 1.065 161 V CA 1.758 63.699 62.300 -0.600 0.000 1.049 161 V CB -0.597 30.673 31.823 -0.922 0.000 0.651 161 V HN 0.321 nan 8.190 nan 0.000 0.450 162 Y N -1.670 118.410 120.300 -0.366 0.000 2.531 162 Y HA 0.316 4.867 4.550 0.001 0.000 0.249 162 Y C 2.095 177.887 175.900 -0.179 0.000 1.168 162 Y CA -0.207 57.673 58.100 -0.367 0.000 1.226 162 Y CB -0.210 37.725 38.460 -0.875 0.000 1.177 162 Y HN 0.015 nan 8.280 nan 0.000 0.527 163 R N 1.309 121.809 120.500 -0.000 0.000 2.094 163 R HA -0.193 4.148 4.340 0.001 0.000 0.239 163 R C 1.257 177.589 176.300 0.055 0.000 1.137 163 R CA 2.477 58.614 56.100 0.061 0.000 0.943 163 R CB -0.187 30.127 30.300 0.022 0.000 0.850 163 R HN 0.244 nan 8.270 nan 0.000 0.433 164 D N 0.056 120.464 120.400 0.015 0.000 2.123 164 D HA -0.206 4.434 4.640 0.001 0.000 0.196 164 D C 1.715 178.042 176.300 0.046 0.000 0.992 164 D CA 1.338 55.353 54.000 0.025 0.000 0.833 164 D CB -0.195 40.605 40.800 0.001 0.000 0.954 164 D HN 0.489 nan 8.370 nan 0.000 0.455 165 E N 0.680 120.914 120.200 0.056 0.000 2.017 165 E HA -0.175 4.176 4.350 0.001 0.000 0.193 165 E C 2.070 178.747 176.600 0.128 0.000 0.997 165 E CA 1.160 57.617 56.400 0.094 0.000 0.804 165 E CB -0.007 29.767 29.700 0.124 0.000 0.757 165 E HN 0.137 nan 8.360 nan 0.000 0.448 166 A N 0.966 123.891 122.820 0.174 0.000 1.883 166 A HA -0.192 4.129 4.320 0.001 0.000 0.217 166 A C 2.158 179.756 177.584 0.024 0.000 1.186 166 A CA 1.367 53.521 52.037 0.194 0.000 0.624 166 A CB -0.790 18.376 19.000 0.276 0.000 0.822 166 A HN 0.364 nan 8.150 nan 0.000 0.444 167 L N 1.007 122.227 121.223 -0.005 0.000 2.012 167 L HA -0.206 4.134 4.340 0.001 0.000 0.210 167 L C 2.323 179.159 176.870 -0.057 0.000 1.073 167 L CA 2.293 57.082 54.840 -0.085 0.000 0.748 167 L CB -1.013 41.067 42.059 0.035 0.000 0.891 167 L HN 0.649 nan 8.230 nan 0.000 0.431 168 N N -0.345 118.370 118.700 0.025 0.000 2.084 168 N HA -0.267 4.473 4.740 0.001 0.000 0.190 168 N C 1.739 177.273 175.510 0.040 0.000 1.030 168 N CA 1.831 54.912 53.050 0.052 0.000 0.849 168 N CB -0.203 38.319 38.487 0.058 0.000 1.012 168 N HN 0.474 nan 8.380 nan 0.000 0.423 169 N N 0.105 118.833 118.700 0.046 0.000 2.364 169 N HA -0.122 4.619 4.740 0.001 0.000 0.183 169 N C 1.972 177.508 175.510 0.043 0.000 1.022 169 N CA 0.657 53.762 53.050 0.092 0.000 0.883 169 N CB 0.081 38.663 38.487 0.159 0.000 0.965 169 N HN 0.270 nan 8.380 nan 0.000 0.438 170 R N -0.984 119.381 120.500 -0.225 0.000 2.075 170 R HA 0.094 4.435 4.340 0.001 0.000 0.220 170 R C 0.113 176.158 176.300 -0.425 0.000 1.118 170 R CA 0.824 56.515 56.100 -0.682 0.000 0.986 170 R CB 0.067 29.657 30.300 -1.183 0.000 0.884 170 R HN 0.083 nan 8.270 nan 0.000 0.439 171 F N 2.368 122.265 119.950 -0.089 0.000 2.898 171 F HA 0.270 4.798 4.527 0.001 0.000 0.290 171 F C 0.255 176.048 175.800 -0.011 0.000 1.195 171 F CA -0.619 57.351 58.000 -0.049 0.000 1.387 171 F CB -0.375 38.600 39.000 -0.041 0.000 0.976 171 F HN 0.101 nan 8.300 nan 0.000 0.510 172 Q N 1.771 121.656 119.800 0.142 0.000 2.337 172 Q HA 0.196 4.536 4.340 0.001 0.000 0.270 172 Q C -0.728 175.333 176.000 0.102 0.000 1.002 172 Q CA 0.414 56.281 55.803 0.106 0.000 0.888 172 Q CB 0.902 29.692 28.738 0.087 0.000 1.222 172 Q HN 0.419 nan 8.270 nan 0.000 0.400 173 I N 4.267 124.884 120.570 0.078 0.000 2.382 173 I HA 0.349 4.520 4.170 0.001 0.000 0.286 173 I C -0.681 175.466 176.117 0.050 0.000 1.002 173 I CA -0.514 60.824 61.300 0.062 0.000 1.135 173 I CB 1.470 39.498 38.000 0.046 0.000 1.288 173 I HN 0.585 nan 8.210 nan 0.000 0.448 174 K N 4.719 125.148 120.400 0.049 0.000 2.594 174 K HA 0.600 4.920 4.320 0.001 0.000 0.262 174 K C -1.480 175.145 176.600 0.041 0.000 0.954 174 K CA -0.364 55.948 56.287 0.041 0.000 0.917 174 K CB 1.198 33.722 32.500 0.042 0.000 1.343 174 K HN 0.633 nan 8.250 nan 0.000 0.428 175 G N 0.000 108.820 108.800 0.034 0.000 5.446 175 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 175 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 175 G CA 0.000 45.119 45.100 0.032 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925