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 1qwi_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIHKKGQAHW ESDIKRGKGT VSTESGVLNQ QPYGFNTRFE GEKGTNPEEL DATA SEQUENCE IGAAHAACFS XALSLXLGEA GFTPTSIDTT ADVSLDKVDA GFAITKIALK DATA SEQUENCE SEVAVPGIDA STFDGIIQKA KAGCPVSQVL KAEITLDYQL KS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.012 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 3 I N 4.413 124.942 120.570 -0.069 0.000 2.474 3 I HA 0.400 4.570 4.170 0.000 0.000 0.287 3 I C -0.110 175.908 176.117 -0.164 0.000 1.048 3 I CA -0.470 60.810 61.300 -0.033 0.000 1.383 3 I CB 0.761 38.741 38.000 -0.033 0.000 1.412 3 I HN 0.669 nan 8.210 nan 0.000 0.531 4 H N 5.452 124.522 119.070 0.001 0.000 2.658 4 H HA 0.476 5.032 4.556 0.000 0.000 0.337 4 H C -0.912 174.417 175.328 0.001 0.000 1.009 4 H CA -0.811 55.237 56.048 0.001 0.000 1.231 4 H CB 1.220 30.983 29.762 0.002 0.000 1.508 4 H HN 0.277 nan 8.280 nan 0.000 0.517 5 K N 2.784 123.234 120.400 0.083 0.000 2.316 5 K HA 0.494 4.814 4.320 0.000 0.000 0.251 5 K C -0.630 176.001 176.600 0.051 0.000 0.934 5 K CA -0.798 55.521 56.287 0.054 0.000 0.802 5 K CB 2.680 35.193 32.500 0.022 0.000 1.171 5 K HN 0.549 nan 8.250 nan 0.000 0.426 6 K N 0.369 120.794 120.400 0.042 0.000 2.318 6 K HA 0.692 5.013 4.320 0.000 0.000 0.249 6 K C -0.136 176.477 176.600 0.023 0.000 0.942 6 K CA -0.989 55.320 56.287 0.036 0.000 0.808 6 K CB 2.292 34.815 32.500 0.038 0.000 1.189 6 K HN 0.749 nan 8.250 nan 0.000 0.428 7 G N 0.932 109.744 108.800 0.019 0.000 2.605 7 G HA2 0.570 4.530 3.960 0.000 0.000 0.296 7 G HA3 0.570 4.530 3.960 0.000 0.000 0.296 7 G C -1.566 173.347 174.900 0.020 0.000 1.304 7 G CA -0.520 44.587 45.100 0.012 0.000 0.941 7 G HN 0.608 nan 8.290 nan 0.000 0.475 8 Q N -1.281 118.534 119.800 0.024 0.000 2.590 8 Q HA 0.804 5.144 4.340 0.000 0.000 0.295 8 Q C -1.284 174.755 176.000 0.064 0.000 0.973 8 Q CA -1.246 54.585 55.803 0.048 0.000 0.768 8 Q CB 2.137 30.911 28.738 0.058 0.000 1.479 8 Q HN 1.417 nan 8.270 nan 0.000 0.419 9 A N 0.426 123.316 122.820 0.116 0.000 2.606 9 A HA 0.713 5.033 4.320 0.000 0.000 0.293 9 A C -2.155 175.604 177.584 0.291 0.000 1.082 9 A CA -0.496 51.660 52.037 0.198 0.000 0.685 9 A CB 1.829 20.929 19.000 0.167 0.000 1.284 9 A HN 0.851 nan 8.150 nan 0.000 0.408 10 H N 0.305 119.537 119.070 0.268 0.000 2.717 10 H HA 0.702 5.258 4.556 0.000 0.000 0.366 10 H C -1.732 173.783 175.328 0.313 0.000 1.132 10 H CA -0.519 55.664 56.048 0.225 0.000 1.180 10 H CB 1.335 31.172 29.762 0.125 0.000 1.678 10 H HN 0.796 nan 8.280 nan 0.000 0.537 11 W N 6.093 127.024 121.300 -0.615 0.000 3.138 11 W HA 0.338 4.998 4.660 0.001 0.000 0.331 11 W C -1.661 174.544 176.519 -0.524 0.000 1.166 11 W CA -0.663 56.428 57.345 -0.424 0.000 1.212 11 W CB 2.260 31.619 29.460 -0.169 0.000 1.399 11 W HN 0.875 nan 8.180 nan 0.000 0.514 12 E N 3.569 123.357 120.200 -0.686 0.000 2.340 12 E HA 0.563 4.913 4.350 0.000 0.000 0.273 12 E C -0.312 176.151 176.600 -0.229 0.000 0.891 12 E CA -0.614 55.611 56.400 -0.290 0.000 0.757 12 E CB 2.240 31.836 29.700 -0.173 0.000 1.231 12 E HN 0.440 nan 8.360 nan 0.000 0.439 13 S N 1.224 116.926 115.700 0.004 0.000 3.633 13 S HA -0.223 4.247 4.470 0.000 0.000 0.637 13 S C -0.225 174.514 174.600 0.231 0.000 2.289 13 S CA 1.087 59.322 58.200 0.059 0.000 2.476 13 S CB -1.296 61.889 63.200 -0.025 0.000 0.330 13 S HN 1.008 nan 8.310 nan 0.000 1.787 14 D N 0.278 120.782 120.400 0.172 0.000 2.325 14 D HA 0.421 5.061 4.640 0.000 0.000 0.262 14 D C 1.413 177.928 176.300 0.358 0.000 1.263 14 D CA 0.163 54.282 54.000 0.198 0.000 1.020 14 D CB -0.108 40.737 40.800 0.076 0.000 1.117 14 D HN 0.496 nan 8.370 nan 0.000 0.545 15 I N -1.018 119.667 120.570 0.192 0.000 2.480 15 I HA 0.018 4.188 4.170 0.000 0.000 0.251 15 I C 2.318 178.532 176.117 0.162 0.000 1.124 15 I CA 1.783 63.213 61.300 0.217 0.000 1.444 15 I CB -0.746 37.235 38.000 -0.032 0.000 1.098 15 I HN 0.492 nan 8.210 nan 0.000 0.428 16 K N 0.709 121.105 120.400 -0.007 0.000 2.067 16 K HA 0.193 4.513 4.320 0.000 0.000 0.203 16 K C 2.365 178.972 176.600 0.012 0.000 1.048 16 K CA 1.370 57.615 56.287 -0.071 0.000 0.954 16 K CB -1.307 nan 32.500 nan 0.000 0.737 16 K HN 0.411 nan 8.250 nan 0.000 0.444 17 R N 1.014 121.522 120.500 0.014 0.000 2.300 17 R HA 0.388 4.728 4.340 0.000 0.000 0.199 17 R C 1.545 177.824 176.300 -0.035 0.000 0.920 17 R CA 0.609 56.705 56.100 -0.006 0.000 1.046 17 R CB -0.788 nan 30.300 nan 0.000 0.984 17 R HN 0.691 nan 8.270 nan 0.000 0.493 18 G N 0.531 109.332 108.800 0.002 0.000 2.547 18 G HA2 0.512 4.472 3.960 0.000 0.000 0.291 18 G HA3 0.512 4.472 3.960 0.000 0.000 0.291 18 G C -0.221 174.363 174.900 -0.527 0.000 1.211 18 G CA -0.024 44.970 45.100 -0.177 0.000 0.950 18 G HN 0.618 nan 8.290 nan 0.000 0.504 19 K N -1.575 118.143 120.400 -1.137 0.000 2.548 19 K HA 0.773 5.093 4.320 0.000 0.000 0.282 19 K C -0.577 175.043 176.600 -1.634 0.000 1.006 19 K CA -0.988 54.551 56.287 -1.246 0.000 0.892 19 K CB 1.751 33.923 32.500 -0.546 0.000 1.499 19 K HN 0.943 nan 8.250 nan 0.000 0.433 20 G N -0.171 107.961 108.800 -1.113 0.000 2.727 20 G HA2 0.718 4.678 3.960 0.000 0.000 0.289 20 G HA3 0.718 4.678 3.960 0.000 0.000 0.289 20 G C -1.342 173.520 174.900 -0.063 0.000 1.418 20 G CA -0.563 44.209 45.100 -0.546 0.000 0.818 20 G HN 0.869 nan 8.290 nan 0.000 0.486 21 T N -3.225 111.548 114.554 0.364 0.000 2.864 21 T HA 0.749 5.099 4.350 0.000 0.000 0.299 21 T C -1.446 173.519 174.700 0.442 0.000 1.166 21 T CA -0.827 61.513 62.100 0.400 0.000 1.007 21 T CB 1.762 70.754 68.868 0.207 0.000 1.219 21 T HN 1.572 nan 8.240 nan 0.000 0.506 22 V N 0.663 120.714 119.914 0.229 0.000 2.841 22 V HA 0.859 4.980 4.120 0.000 0.000 0.310 22 V C -1.218 174.904 176.094 0.047 0.000 1.090 22 V CA -0.228 62.110 62.300 0.062 0.000 0.930 22 V CB 2.157 33.895 31.823 -0.143 0.000 1.014 22 V HN 1.326 nan 8.190 nan 0.000 0.425 23 S N 2.714 118.433 115.700 0.031 0.000 2.651 23 S HA 0.858 5.328 4.470 0.000 0.000 0.279 23 S C -0.628 173.980 174.600 0.013 0.000 1.148 23 S CA -0.389 57.825 58.200 0.025 0.000 0.837 23 S CB 2.248 65.469 63.200 0.035 0.000 1.138 23 S HN 1.181 nan 8.310 nan 0.000 0.478 24 T N -1.999 112.562 114.554 0.011 0.000 2.906 24 T HA 0.480 4.830 4.350 0.000 0.000 0.295 24 T C 0.790 175.497 174.700 0.013 0.000 1.075 24 T CA -0.804 61.302 62.100 0.009 0.000 1.005 24 T CB 1.587 70.458 68.868 0.005 0.000 1.136 24 T HN 0.761 nan 8.240 nan 0.000 0.498 25 E N 0.961 121.170 120.200 0.015 0.000 2.204 25 E HA -0.155 4.195 4.350 0.000 0.000 0.194 25 E C 1.842 178.449 176.600 0.013 0.000 0.989 25 E CA 1.483 57.893 56.400 0.015 0.000 0.824 25 E CB -0.315 29.396 29.700 0.019 0.000 0.756 25 E HN 0.658 nan 8.360 nan 0.000 0.477 26 S N -0.117 115.590 115.700 0.012 0.000 2.423 26 S HA 0.084 4.555 4.470 0.000 0.000 0.231 26 S C 1.855 176.460 174.600 0.009 0.000 1.014 26 S CA 0.847 59.053 58.200 0.010 0.000 0.965 26 S CB -0.186 63.020 63.200 0.010 0.000 0.785 26 S HN 0.687 nan 8.310 nan 0.000 0.495 27 G N 0.328 109.133 108.800 0.009 0.000 2.213 27 G HA2 -0.353 3.607 3.960 0.000 0.000 0.226 27 G HA3 -0.353 3.607 3.960 0.000 0.000 0.226 27 G C 1.008 175.913 174.900 0.008 0.000 0.992 27 G CA 0.429 45.534 45.100 0.009 0.000 0.632 27 G HN 1.407 nan 8.290 nan 0.000 0.511 28 V N -1.252 118.666 119.914 0.007 0.000 2.546 28 V HA 0.234 4.354 4.120 0.000 0.000 0.254 28 V C 1.237 177.335 176.094 0.007 0.000 1.076 28 V CA 1.923 64.227 62.300 0.007 0.000 1.087 28 V CB -0.353 31.473 31.823 0.006 0.000 0.674 28 V HN 0.491 nan 8.190 nan 0.000 0.470 29 L N 1.630 122.857 121.223 0.007 0.000 2.349 29 L HA 0.602 4.942 4.340 0.000 0.000 0.278 29 L C -0.708 176.170 176.870 0.014 0.000 0.996 29 L CA -0.277 54.569 54.840 0.009 0.000 0.825 29 L CB 1.630 43.691 42.059 0.003 0.000 1.243 29 L HN 0.287 nan 8.230 nan 0.000 0.412 30 N N 3.480 122.191 118.700 0.018 0.000 2.577 30 N HA 0.220 4.960 4.740 0.000 0.000 0.275 30 N C -0.763 174.762 175.510 0.025 0.000 1.091 30 N CA -0.345 52.716 53.050 0.019 0.000 0.843 30 N CB 0.923 39.417 38.487 0.012 0.000 1.295 30 N HN 0.536 nan 8.380 nan 0.000 0.530 31 Q N -0.116 119.707 119.800 0.038 0.000 2.453 31 Q HA -0.295 4.045 4.340 0.000 0.000 0.294 31 Q C -0.745 175.293 176.000 0.063 0.000 1.295 31 Q CA 0.647 56.481 55.803 0.051 0.000 0.853 31 Q CB -1.005 27.745 28.738 0.019 0.000 1.193 31 Q HN 0.673 nan 8.270 nan 0.000 0.461 32 Q N 1.084 120.927 119.800 0.072 0.000 2.296 32 Q HA 0.227 4.567 4.340 0.000 0.000 0.262 32 Q C -2.379 173.702 176.000 0.135 0.000 0.981 32 Q CA -1.696 54.153 55.803 0.076 0.000 0.905 32 Q CB 0.913 29.684 28.738 0.056 0.000 1.186 32 Q HN -0.004 nan 8.270 nan 0.000 0.399 33 P HA 0.061 nan 4.420 nan 0.000 0.266 33 P C -1.648 175.784 177.300 0.219 0.000 1.195 33 P CA 0.321 63.493 63.100 0.120 0.000 0.768 33 P CB 0.205 31.931 31.700 0.044 0.000 0.838 34 Y N 0.238 120.565 120.300 0.045 0.000 2.592 34 Y HA 0.789 5.339 4.550 0.000 0.000 0.334 34 Y C -0.559 175.435 175.900 0.156 0.000 1.136 34 Y CA -0.874 57.275 58.100 0.083 0.000 1.042 34 Y CB 0.820 39.338 38.460 0.095 0.000 1.325 34 Y HN 0.688 nan 8.280 nan 0.000 0.457 35 G N 1.303 110.147 108.800 0.072 0.000 2.490 35 G HA2 0.241 4.201 3.960 0.000 0.000 0.308 35 G HA3 0.241 4.201 3.960 0.000 0.000 0.308 35 G C -1.056 174.024 174.900 0.300 0.000 1.286 35 G CA -0.403 44.794 45.100 0.160 0.000 0.825 35 G HN 0.830 nan 8.290 nan 0.000 0.479 36 F N 1.957 122.073 119.950 0.277 0.000 2.126 36 F HA -0.146 4.381 4.527 0.000 0.000 0.299 36 F C 2.829 178.762 175.800 0.221 0.000 1.096 36 F CA 2.583 60.769 58.000 0.310 0.000 1.255 36 F CB -0.002 39.147 39.000 0.248 0.000 0.997 36 F HN 0.512 nan 8.300 nan 0.000 0.479 37 N N 0.051 118.882 118.700 0.219 0.000 2.036 37 N HA -0.253 4.487 4.740 0.000 0.000 0.195 37 N C 1.702 177.207 175.510 -0.008 0.000 1.037 37 N CA 2.792 55.900 53.050 0.097 0.000 0.855 37 N CB -1.806 36.748 38.487 0.112 0.000 1.033 37 N HN 0.448 nan 8.380 nan 0.000 0.423 38 T N -2.343 112.214 114.554 0.005 0.000 2.951 38 T HA 0.042 4.392 4.350 0.000 0.000 0.268 38 T C 2.069 176.696 174.700 -0.122 0.000 1.073 38 T CA 0.732 62.816 62.100 -0.027 0.000 1.134 38 T CB 0.024 68.910 68.868 0.030 0.000 0.884 38 T HN 0.264 nan 8.240 nan 0.000 0.479 39 R N -0.646 119.722 120.500 -0.219 0.000 2.090 39 R HA 0.230 4.570 4.340 0.000 0.000 0.219 39 R C 1.384 177.216 176.300 -0.781 0.000 1.100 39 R CA 0.785 56.574 56.100 -0.519 0.000 0.991 39 R CB 0.008 29.888 30.300 -0.700 0.000 0.893 39 R HN 0.450 nan 8.270 nan 0.000 0.443 40 F N 0.019 119.677 119.950 -0.486 0.000 2.694 40 F HA 0.242 4.769 4.527 -0.000 0.000 0.292 40 F C 1.438 177.002 175.800 -0.393 0.000 1.121 40 F CA 0.015 57.661 58.000 -0.591 0.000 1.352 40 F CB 0.581 38.903 39.000 -1.130 0.000 1.107 40 F HN -0.110 nan 8.300 nan 0.000 0.597 41 E N -0.008 120.091 120.200 -0.169 0.000 2.476 41 E HA 0.228 4.578 4.350 0.000 0.000 0.196 41 E C 1.705 178.291 176.600 -0.023 0.000 1.029 41 E CA 0.548 56.921 56.400 -0.045 0.000 0.896 41 E CB 0.108 29.820 29.700 0.019 0.000 1.012 41 E HN 0.336 nan 8.360 nan 0.000 0.475 42 G N 2.397 111.163 108.800 -0.055 0.000 2.155 42 G HA2 -0.354 3.606 3.960 0.000 0.000 0.257 42 G HA3 -0.354 3.606 3.960 0.000 0.000 0.257 42 G C 0.203 175.090 174.900 -0.021 0.000 0.983 42 G CA 0.722 45.800 45.100 -0.036 0.000 0.676 42 G HN 0.375 nan 8.290 nan 0.000 0.528 43 E N 0.499 120.689 120.200 -0.016 0.000 2.360 43 E HA 0.319 4.669 4.350 0.000 0.000 0.269 43 E C 0.781 177.379 176.600 -0.004 0.000 1.022 43 E CA -0.567 55.833 56.400 0.001 0.000 0.887 43 E CB 0.315 30.024 29.700 0.016 0.000 0.990 43 E HN 0.313 nan 8.360 nan 0.000 0.426 44 K N 2.651 123.051 120.400 0.001 0.000 2.472 44 K HA 0.203 4.523 4.320 0.000 0.000 0.280 44 K C -0.306 176.298 176.600 0.007 0.000 1.028 44 K CA 0.813 57.100 56.287 0.000 0.000 1.045 44 K CB 0.218 32.720 32.500 0.003 0.000 0.902 44 K HN 0.662 nan 8.250 nan 0.000 0.478 45 G N 1.473 110.277 108.800 0.006 0.000 2.321 45 G HA2 0.040 4.000 3.960 0.000 0.000 0.298 45 G HA3 0.040 4.000 3.960 0.000 0.000 0.298 45 G C -1.010 173.900 174.900 0.017 0.000 1.385 45 G CA -0.779 44.333 45.100 0.021 0.000 0.856 45 G HN 0.553 nan 8.290 nan 0.000 0.584 46 T N -0.602 113.973 114.554 0.035 0.000 2.788 46 T HA 0.619 4.969 4.350 0.000 0.000 0.287 46 T C 0.295 175.005 174.700 0.016 0.000 1.007 46 T CA 0.602 62.710 62.100 0.014 0.000 1.005 46 T CB 0.344 69.217 68.868 0.008 0.000 1.012 46 T HN 1.435 nan 8.240 nan 0.000 0.530 47 N N 0.507 119.179 118.700 -0.046 0.000 3.348 47 N HA 0.338 5.079 4.740 0.000 0.000 0.233 47 N C -2.823 172.604 175.510 -0.139 0.000 1.440 47 N CA -1.170 51.829 53.050 -0.086 0.000 0.887 47 N CB 0.687 39.111 38.487 -0.106 0.000 1.410 47 N HN 0.115 nan 8.380 nan 0.000 0.502 48 P HA -0.099 nan 4.420 nan 0.000 0.216 48 P C 0.491 177.728 177.300 -0.105 0.000 1.150 48 P CA 1.424 64.436 63.100 -0.147 0.000 0.837 48 P CB 0.207 31.823 31.700 -0.140 0.000 0.786 49 E N 0.031 120.164 120.200 -0.112 0.000 2.051 49 E HA -0.217 4.133 4.350 0.000 0.000 0.192 49 E C 1.983 178.550 176.600 -0.055 0.000 0.991 49 E CA 1.567 57.918 56.400 -0.081 0.000 0.799 49 E CB -0.927 28.715 29.700 -0.098 0.000 0.748 49 E HN 0.565 nan 8.360 nan 0.000 0.449 50 E N 0.599 120.762 120.200 -0.060 0.000 2.208 50 E HA -0.123 4.227 4.350 0.000 0.000 0.193 50 E C 1.924 178.508 176.600 -0.028 0.000 0.988 50 E CA 0.740 57.118 56.400 -0.038 0.000 0.828 50 E CB -0.362 29.317 29.700 -0.036 0.000 0.763 50 E HN 0.214 nan 8.360 nan 0.000 0.478 51 L N 0.630 121.827 121.223 -0.042 0.000 2.056 51 L HA -0.090 4.250 4.340 0.000 0.000 0.207 51 L C 2.594 179.454 176.870 -0.018 0.000 1.078 51 L CA 0.945 55.764 54.840 -0.034 0.000 0.749 51 L CB -0.340 41.684 42.059 -0.058 0.000 0.901 51 L HN 0.179 nan 8.230 nan 0.000 0.433 52 I N -0.114 120.442 120.570 -0.022 0.000 2.252 52 I HA -0.190 3.980 4.170 0.000 0.000 0.245 52 I C 2.624 178.765 176.117 0.040 0.000 1.102 52 I CA 1.341 62.638 61.300 -0.006 0.000 1.385 52 I CB -0.756 37.232 38.000 -0.020 0.000 1.064 52 I HN 0.261 nan 8.210 nan 0.000 0.414 53 G N 0.559 109.379 108.800 0.034 0.000 2.446 53 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 53 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 53 G C 1.869 176.804 174.900 0.059 0.000 1.168 53 G CA 0.861 45.994 45.100 0.054 0.000 0.771 53 G HN 0.486 nan 8.290 nan 0.000 0.551 54 A N 1.192 124.032 122.820 0.034 0.000 1.902 54 A HA 0.220 4.541 4.320 0.000 0.000 0.217 54 A C 2.838 180.457 177.584 0.058 0.000 1.181 54 A CA 2.415 54.474 52.037 0.036 0.000 0.623 54 A CB -0.863 18.147 19.000 0.018 0.000 0.818 54 A HN 0.846 nan 8.150 nan 0.000 0.443 55 A N -1.314 121.540 122.820 0.057 0.000 1.877 55 A HA -0.222 4.098 4.320 0.000 0.000 0.216 55 A C 2.080 179.742 177.584 0.128 0.000 1.186 55 A CA 1.885 53.961 52.037 0.064 0.000 0.620 55 A CB -0.995 18.023 19.000 0.031 0.000 0.822 55 A HN 0.803 nan 8.150 nan 0.000 0.443 56 H N -0.872 118.211 119.070 0.022 0.000 2.326 56 H HA -0.021 4.535 4.556 0.000 0.000 0.301 56 H C 2.406 177.783 175.328 0.082 0.000 1.081 56 H CA 0.943 57.014 56.048 0.038 0.000 1.334 56 H CB 0.015 29.780 29.762 0.005 0.000 1.385 56 H HN 0.484 nan 8.280 nan 0.000 0.504 57 A N 0.990 123.887 122.820 0.129 0.000 1.908 57 A HA -0.181 4.140 4.320 0.000 0.000 0.218 57 A C 2.540 180.213 177.584 0.148 0.000 1.181 57 A CA 1.649 53.740 52.037 0.090 0.000 0.627 57 A CB -1.075 17.954 19.000 0.049 0.000 0.818 57 A HN 0.595 nan 8.150 nan 0.000 0.445 58 A N -1.202 121.687 122.820 0.115 0.000 1.873 58 A HA -0.183 4.137 4.320 0.000 0.000 0.215 58 A C 2.433 180.073 177.584 0.093 0.000 1.186 58 A CA 1.678 53.768 52.037 0.087 0.000 0.616 58 A CB -1.414 17.622 19.000 0.060 0.000 0.823 58 A HN 0.835 nan 8.150 nan 0.000 0.442 59 C N -1.404 117.973 119.300 0.128 0.000 2.436 59 C HA -0.112 4.348 4.460 0.000 0.000 0.277 59 C C 2.457 177.525 174.990 0.130 0.000 1.241 59 C CA 1.274 60.364 59.018 0.119 0.000 1.721 59 C CB -1.546 26.279 27.740 0.141 0.000 2.043 59 C HN 0.652 nan 8.230 nan 0.000 0.472 60 F N 2.298 122.285 119.950 0.062 0.000 2.126 60 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 60 F C 1.690 177.485 175.800 -0.009 0.000 1.096 60 F CA 1.605 59.614 58.000 0.015 0.000 1.255 60 F CB -0.736 38.233 39.000 -0.051 0.000 0.997 60 F HN 0.183 nan 8.300 nan 0.000 0.479 64 L N 1.080 122.073 121.223 -0.384 0.000 2.056 64 L HA 0.023 4.364 4.340 0.000 0.000 0.207 64 L C 2.312 179.067 176.870 -0.192 0.000 1.078 64 L CA 3.121 57.729 54.840 -0.387 0.000 0.749 64 L CB -0.566 41.136 42.059 -0.594 0.000 0.901 64 L HN 0.479 nan 8.230 nan 0.000 0.433 65 S N -0.723 114.891 115.700 -0.143 0.000 2.359 65 S HA -0.129 4.341 4.470 0.000 0.000 0.224 65 S C 1.218 175.795 174.600 -0.039 0.000 1.035 65 S CA 0.764 58.928 58.200 -0.060 0.000 1.018 65 S CB -0.606 62.567 63.200 -0.046 0.000 0.876 65 S HN 0.288 nan 8.310 nan 0.000 0.448 69 G N 0.544 109.389 108.800 0.074 0.000 2.418 69 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 69 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 69 G C 1.061 175.962 174.900 0.001 0.000 1.158 69 G CA 1.160 46.280 45.100 0.034 0.000 0.771 69 G HN 0.433 nan 8.290 nan 0.000 0.545 70 E N 0.520 120.722 120.200 0.004 0.000 2.265 70 E HA -0.010 4.340 4.350 0.000 0.000 0.196 70 E C 2.547 179.134 176.600 -0.022 0.000 0.996 70 E CA 0.635 57.028 56.400 -0.012 0.000 0.832 70 E CB -0.084 29.611 29.700 -0.009 0.000 0.756 70 E HN 0.457 nan 8.360 nan 0.000 0.491 71 A N 0.250 123.076 122.820 0.010 0.000 2.275 71 A HA 0.315 4.635 4.320 0.000 0.000 0.212 71 A C 1.590 178.981 177.584 -0.323 0.000 1.201 71 A CA 0.650 52.678 52.037 -0.015 0.000 0.843 71 A CB 0.042 19.199 19.000 0.262 0.000 0.873 71 A HN 0.286 nan 8.150 nan 0.000 0.492 72 G N -1.773 106.865 108.800 -0.270 0.000 2.142 72 G HA2 -0.198 3.762 3.960 0.000 0.000 0.225 72 G HA3 -0.198 3.762 3.960 0.000 0.000 0.225 72 G C -0.272 174.322 174.900 -0.510 0.000 1.015 72 G CA 0.094 44.960 45.100 -0.390 0.000 0.716 72 G HN 0.311 nan 8.290 nan 0.000 0.508 73 F N 0.125 120.080 119.950 0.008 0.000 2.546 73 F HA 0.791 5.318 4.527 -0.000 0.000 0.320 73 F C 0.623 176.430 175.800 0.011 0.000 1.076 73 F CA -0.046 57.964 58.000 0.017 0.000 0.928 73 F CB 2.168 41.191 39.000 0.039 0.000 1.189 73 F HN 0.287 nan 8.300 nan 0.000 0.465 74 T N 3.025 117.708 114.554 0.215 0.000 2.791 74 T HA 0.589 4.939 4.350 0.000 0.000 0.288 74 T C -2.711 172.045 174.700 0.094 0.000 0.999 74 T CA -1.962 60.206 62.100 0.114 0.000 0.952 74 T CB 0.451 nan 68.868 nan 0.000 0.938 74 T HN 0.220 nan 8.240 nan 0.000 0.444 75 P HA 0.254 nan 4.420 nan 0.000 0.276 75 P C 0.573 177.887 177.300 0.023 0.000 1.235 75 P CA -0.174 62.951 63.100 0.042 0.000 0.772 75 P CB 1.291 33.017 31.700 0.042 0.000 0.871 76 T N 0.866 115.426 114.554 0.009 0.000 2.777 76 T HA -0.008 4.342 4.350 0.000 0.000 0.266 76 T C 0.955 175.658 174.700 0.005 0.000 1.040 76 T CA 1.404 63.507 62.100 0.005 0.000 1.141 76 T CB -0.156 68.709 68.868 -0.004 0.000 0.868 76 T HN 0.767 nan 8.240 nan 0.000 0.444 77 S N -0.544 115.159 115.700 0.004 0.000 2.552 77 S HA 0.664 5.134 4.470 0.000 0.000 0.272 77 S C -1.635 172.976 174.600 0.018 0.000 1.150 77 S CA -1.132 57.074 58.200 0.009 0.000 0.849 77 S CB 1.352 64.557 63.200 0.008 0.000 1.113 77 S HN 0.211 nan 8.310 nan 0.000 0.458 78 I N 1.475 122.060 120.570 0.026 0.000 2.534 78 I HA 0.456 4.627 4.170 0.000 0.000 0.288 78 I C -1.531 174.619 176.117 0.055 0.000 1.077 78 I CA -0.427 60.901 61.300 0.046 0.000 1.051 78 I CB 2.138 40.154 38.000 0.027 0.000 1.234 78 I HN 0.651 nan 8.210 nan 0.000 0.425 79 D N 5.083 125.528 120.400 0.075 0.000 2.542 79 D HA 0.382 5.022 4.640 0.000 0.000 0.252 79 D C -0.962 175.394 176.300 0.093 0.000 1.222 79 D CA -0.200 53.841 54.000 0.068 0.000 0.895 79 D CB 2.602 43.431 40.800 0.047 0.000 1.207 79 D HN 0.347 nan 8.370 nan 0.000 0.558 80 T N 1.186 115.798 114.554 0.097 0.000 2.863 80 T HA 0.524 4.874 4.350 0.000 0.000 0.285 80 T C -0.066 174.658 174.700 0.041 0.000 1.009 80 T CA -0.439 61.721 62.100 0.100 0.000 0.989 80 T CB 2.094 71.082 68.868 0.199 0.000 1.004 80 T HN 0.060 nan 8.240 nan 0.000 0.455 81 T N 2.272 116.826 114.554 0.001 0.000 2.841 81 T HA 0.697 5.047 4.350 0.000 0.000 0.283 81 T C -0.621 174.041 174.700 -0.064 0.000 1.000 81 T CA -0.602 61.487 62.100 -0.018 0.000 0.977 81 T CB 1.382 70.243 68.868 -0.012 0.000 0.979 81 T HN 0.743 nan 8.240 nan 0.000 0.446 82 A N 2.592 125.377 122.820 -0.058 0.000 2.273 82 A HA 0.575 4.895 4.320 0.000 0.000 0.315 82 A C -0.536 177.022 177.584 -0.042 0.000 1.256 82 A CA -0.659 51.326 52.037 -0.086 0.000 0.851 82 A CB 0.513 19.468 19.000 -0.074 0.000 1.172 82 A HN 0.699 nan 8.150 nan 0.000 0.508 83 D N 3.287 123.659 120.400 -0.045 0.000 2.396 83 D HA 0.372 5.012 4.640 0.000 0.000 0.225 83 D C -0.707 175.585 176.300 -0.014 0.000 1.121 83 D CA 0.047 54.031 54.000 -0.026 0.000 0.853 83 D CB 1.264 42.047 40.800 -0.027 0.000 1.043 83 D HN 0.166 nan 8.370 nan 0.000 0.500 84 V N 3.290 123.200 119.914 -0.007 0.000 2.432 84 V HA 0.256 4.376 4.120 0.000 0.000 0.275 84 V C 0.548 176.640 176.094 -0.002 0.000 1.043 84 V CA -0.606 61.695 62.300 0.002 0.000 0.925 84 V CB 1.395 33.218 31.823 -0.002 0.000 0.985 84 V HN 0.481 nan 8.190 nan 0.000 0.466 85 S N 5.531 121.237 115.700 0.010 0.000 2.438 85 S HA 0.570 5.040 4.470 0.000 0.000 0.293 85 S C -0.485 174.136 174.600 0.036 0.000 1.141 85 S CA -0.350 57.863 58.200 0.021 0.000 1.080 85 S CB 1.029 64.245 63.200 0.025 0.000 0.978 85 S HN 0.554 nan 8.310 nan 0.000 0.479 86 L N 4.533 125.786 121.223 0.050 0.000 2.318 86 L HA 0.527 4.867 4.340 0.000 0.000 0.277 86 L C -0.915 176.075 176.870 0.201 0.000 1.008 86 L CA -0.126 54.774 54.840 0.100 0.000 0.846 86 L CB 0.739 42.810 42.059 0.019 0.000 1.220 86 L HN 0.452 nan 8.230 nan 0.000 0.423 87 D N 2.836 123.361 120.400 0.207 0.000 2.217 87 D HA 0.260 4.900 4.640 0.000 0.000 0.248 87 D C -0.694 175.707 176.300 0.167 0.000 1.008 87 D CA -0.496 53.611 54.000 0.178 0.000 0.914 87 D CB 2.101 42.948 40.800 0.078 0.000 1.182 87 D HN 0.277 nan 8.370 nan 0.000 0.451 88 K N 1.216 121.602 120.400 -0.024 0.000 2.258 88 K HA 0.354 4.674 4.320 0.000 0.000 0.284 88 K C -0.644 175.801 176.600 -0.258 0.000 1.051 88 K CA -0.420 55.593 56.287 -0.458 0.000 0.923 88 K CB 0.555 32.795 32.500 -0.434 0.000 1.046 88 K HN 0.260 nan 8.250 nan 0.000 0.474 89 V N 0.066 119.814 119.914 -0.277 0.000 3.164 89 V HA 0.456 4.576 4.120 0.000 0.000 0.313 89 V C 0.476 176.478 176.094 -0.153 0.000 1.188 89 V CA -0.621 61.593 62.300 -0.144 0.000 1.058 89 V CB 1.756 33.538 31.823 -0.069 0.000 1.110 89 V HN 0.729 nan 8.190 nan 0.000 0.453 90 D N 1.150 121.494 120.400 -0.094 0.000 2.104 90 D HA -0.149 4.492 4.640 0.000 0.000 0.194 90 D C 1.987 178.241 176.300 -0.077 0.000 0.994 90 D CA 2.316 56.268 54.000 -0.080 0.000 0.830 90 D CB -0.288 40.482 40.800 -0.050 0.000 0.959 90 D HN 0.841 nan 8.370 nan 0.000 0.452 91 A N -0.202 122.584 122.820 -0.057 0.000 2.119 91 A HA 0.325 4.645 4.320 0.000 0.000 0.217 91 A C 1.564 179.126 177.584 -0.035 0.000 1.153 91 A CA 1.892 53.909 52.037 -0.035 0.000 0.692 91 A CB 0.033 19.026 19.000 -0.011 0.000 0.799 91 A HN 0.410 nan 8.150 nan 0.000 0.458 92 G N -2.297 106.450 108.800 -0.089 0.000 1.969 92 G HA2 0.279 4.239 3.960 0.000 0.000 0.055 92 G HA3 0.279 4.239 3.960 0.000 0.000 0.055 92 G C -0.582 174.139 174.900 -0.299 0.000 0.734 92 G CA -0.249 44.789 45.100 -0.103 0.000 1.109 92 G HN 0.295 nan 8.290 nan 0.000 0.348 93 F N 1.252 121.237 119.950 0.059 0.000 2.620 93 F HA 0.893 5.420 4.527 -0.000 0.000 0.320 93 F C 0.409 176.251 175.800 0.070 0.000 1.069 93 F CA -0.072 57.985 58.000 0.095 0.000 0.953 93 F CB 2.611 41.734 39.000 0.205 0.000 1.322 93 F HN 0.964 nan 8.300 nan 0.000 0.479 94 A N 1.153 124.132 122.820 0.265 0.000 2.594 94 A HA 0.684 5.004 4.320 0.000 0.000 0.296 94 A C -1.532 176.125 177.584 0.121 0.000 1.061 94 A CA -0.605 51.520 52.037 0.147 0.000 0.689 94 A CB 0.967 20.016 19.000 0.082 0.000 1.280 94 A HN 0.667 nan 8.150 nan 0.000 0.406 95 I N 2.884 123.500 120.570 0.077 0.000 2.294 95 I HA 0.145 4.315 4.170 0.000 0.000 0.295 95 I C 1.601 177.742 176.117 0.039 0.000 1.098 95 I CA 0.314 61.644 61.300 0.049 0.000 1.277 95 I CB 1.018 39.032 38.000 0.024 0.000 1.434 95 I HN 0.874 nan 8.210 nan 0.000 0.498 96 T N 2.007 116.586 114.554 0.042 0.000 3.051 96 T HA 0.123 4.473 4.350 0.000 0.000 0.255 96 T C 0.567 175.281 174.700 0.023 0.000 1.085 96 T CA 0.164 62.282 62.100 0.031 0.000 1.109 96 T CB 0.358 69.245 68.868 0.032 0.000 0.921 96 T HN 0.523 nan 8.240 nan 0.000 0.488 97 K N -0.086 120.328 120.400 0.024 0.000 2.587 97 K HA 0.594 4.914 4.320 0.000 0.000 0.276 97 K C -2.256 174.360 176.600 0.025 0.000 0.956 97 K CA -0.932 55.368 56.287 0.021 0.000 0.857 97 K CB 1.898 34.407 32.500 0.014 0.000 1.431 97 K HN 0.149 nan 8.250 nan 0.000 0.420 98 I N 2.527 123.116 120.570 0.032 0.000 2.468 98 I HA 0.390 4.560 4.170 0.000 0.000 0.285 98 I C -0.741 175.366 176.117 -0.017 0.000 1.039 98 I CA -0.948 60.374 61.300 0.036 0.000 1.074 98 I CB 1.968 40.051 38.000 0.138 0.000 1.228 98 I HN 0.706 nan 8.210 nan 0.000 0.436 99 A N 8.148 130.941 122.820 -0.044 0.000 2.253 99 A HA 0.728 5.048 4.320 0.000 0.000 0.316 99 A C -0.576 176.930 177.584 -0.129 0.000 1.327 99 A CA -0.386 51.606 52.037 -0.074 0.000 0.917 99 A CB 0.377 19.349 19.000 -0.046 0.000 1.162 99 A HN 0.697 nan 8.150 nan 0.000 0.535 100 L N 2.407 123.504 121.223 -0.209 0.000 2.312 100 L HA 0.505 4.845 4.340 0.000 0.000 0.281 100 L C 0.398 177.156 176.870 -0.186 0.000 1.070 100 L CA -0.328 54.331 54.840 -0.302 0.000 0.805 100 L CB 1.398 43.091 42.059 -0.611 0.000 1.174 100 L HN 0.741 nan 8.230 nan 0.000 0.434 101 K N 2.359 122.687 120.400 -0.119 0.000 2.463 101 K HA 0.535 4.855 4.320 0.000 0.000 0.255 101 K C -1.297 175.316 176.600 0.021 0.000 0.942 101 K CA -0.276 55.994 56.287 -0.028 0.000 0.814 101 K CB 1.909 34.398 32.500 -0.017 0.000 1.122 101 K HN 0.534 nan 8.250 nan 0.000 0.425 102 S N 3.158 118.924 115.700 0.110 0.000 2.536 102 S HA 0.378 4.848 4.470 0.000 0.000 0.287 102 S C -1.535 173.185 174.600 0.200 0.000 1.101 102 S CA -0.695 57.613 58.200 0.179 0.000 0.950 102 S CB 1.363 64.752 63.200 0.316 0.000 1.056 102 S HN 0.674 nan 8.310 nan 0.000 0.481 103 E N 2.278 122.566 120.200 0.147 0.000 2.155 103 E HA 0.558 4.909 4.350 0.000 0.000 0.264 103 E C -1.317 175.342 176.600 0.098 0.000 0.886 103 E CA -0.692 55.775 56.400 0.113 0.000 0.752 103 E CB 1.856 31.593 29.700 0.062 0.000 1.133 103 E HN 0.383 nan 8.360 nan 0.000 0.414 104 V N 1.501 121.464 119.914 0.081 0.000 2.735 104 V HA 0.707 4.827 4.120 0.000 0.000 0.310 104 V C -0.504 175.533 176.094 -0.093 0.000 1.061 104 V CA -0.956 61.357 62.300 0.022 0.000 0.913 104 V CB 1.864 33.747 31.823 0.099 0.000 1.005 104 V HN 0.731 nan 8.190 nan 0.000 0.428 105 A N 3.576 126.348 122.820 -0.080 0.000 2.291 105 A HA 0.829 5.149 4.320 0.000 0.000 0.311 105 A C -0.911 176.607 177.584 -0.110 0.000 1.224 105 A CA -0.482 51.493 52.037 -0.104 0.000 0.821 105 A CB 1.259 20.227 19.000 -0.052 0.000 1.172 105 A HN 0.821 nan 8.150 nan 0.000 0.494 106 V N 4.841 124.650 119.914 -0.176 0.000 2.443 106 V HA 0.249 4.369 4.120 0.000 0.000 0.272 106 V C -2.661 173.357 176.094 -0.125 0.000 1.002 106 V CA -1.471 60.746 62.300 -0.137 0.000 0.840 106 V CB 1.391 33.091 31.823 -0.204 0.000 1.042 106 V HN 0.747 nan 8.190 nan 0.000 0.446 107 P HA 0.159 nan 4.420 nan 0.000 0.262 107 P C 1.198 178.491 177.300 -0.010 0.000 1.182 107 P CA 1.658 64.739 63.100 -0.031 0.000 0.761 107 P CB 0.625 32.324 31.700 -0.002 0.000 0.795 108 G N 3.120 111.907 108.800 -0.022 0.000 2.196 108 G HA2 -0.324 3.636 3.960 0.000 0.000 0.268 108 G HA3 -0.324 3.636 3.960 0.000 0.000 0.268 108 G C 0.348 175.245 174.900 -0.006 0.000 0.975 108 G CA -0.033 45.070 45.100 0.006 0.000 0.648 108 G HN 0.611 nan 8.290 nan 0.000 0.538 109 I N 1.279 121.779 120.570 -0.115 0.000 2.634 109 I HA 0.345 4.516 4.170 0.000 0.000 0.284 109 I C 0.655 176.686 176.117 -0.144 0.000 1.124 109 I CA -0.357 60.781 61.300 -0.269 0.000 1.417 109 I CB 0.523 38.162 38.000 -0.602 0.000 1.396 109 I HN 0.211 nan 8.210 nan 0.000 0.571 110 D N 5.183 125.535 120.400 -0.080 0.000 2.455 110 D HA 0.131 4.771 4.640 0.000 0.000 0.241 110 D C 0.944 177.251 176.300 0.012 0.000 1.138 110 D CA 0.694 54.690 54.000 -0.006 0.000 0.877 110 D CB 1.553 42.376 40.800 0.039 0.000 1.187 110 D HN 0.623 nan 8.370 nan 0.000 0.451 111 A N 3.096 125.936 122.820 0.033 0.000 1.865 111 A HA -0.197 4.123 4.320 0.000 0.000 0.217 111 A C 2.211 179.880 177.584 0.140 0.000 1.191 111 A CA 1.970 54.057 52.037 0.085 0.000 0.623 111 A CB -1.013 18.025 19.000 0.063 0.000 0.826 111 A HN 0.585 nan 8.150 nan 0.000 0.444 112 S N -1.263 114.492 115.700 0.093 0.000 2.368 112 S HA -0.139 4.332 4.470 0.000 0.000 0.225 112 S C 2.080 176.725 174.600 0.074 0.000 1.030 112 S CA 2.152 60.403 58.200 0.085 0.000 0.999 112 S CB -0.642 62.594 63.200 0.059 0.000 0.844 112 S HN 0.630 nan 8.310 nan 0.000 0.459 113 T N 1.369 115.962 114.554 0.065 0.000 2.684 113 T HA -0.094 4.256 4.350 0.000 0.000 0.267 113 T C 1.339 176.050 174.700 0.018 0.000 1.036 113 T CA 1.624 63.752 62.100 0.048 0.000 1.148 113 T CB -0.582 68.318 68.868 0.054 0.000 0.863 113 T HN 0.532 nan 8.240 nan 0.000 0.436 114 F N 1.981 121.855 119.950 -0.126 0.000 2.134 114 F HA -0.105 4.422 4.527 0.001 0.000 0.299 114 F C 2.095 177.817 175.800 -0.129 0.000 1.097 114 F CA 1.644 59.544 58.000 -0.166 0.000 1.264 114 F CB -0.521 38.376 39.000 -0.172 0.000 1.001 114 F HN 0.157 nan 8.300 nan 0.000 0.479 115 D N -0.487 119.919 120.400 0.009 0.000 2.123 115 D HA -0.154 4.486 4.640 0.000 0.000 0.196 115 D C 2.473 178.686 176.300 -0.145 0.000 0.992 115 D CA 1.642 55.617 54.000 -0.041 0.000 0.833 115 D CB -0.681 40.224 40.800 0.175 0.000 0.954 115 D HN 0.371 nan 8.370 nan 0.000 0.455 116 G N 0.185 108.928 108.800 -0.094 0.000 2.418 116 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 116 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 116 G C 1.710 176.523 174.900 -0.144 0.000 1.158 116 G CA 0.719 45.770 45.100 -0.081 0.000 0.771 116 G HN 0.343 nan 8.290 nan 0.000 0.545 117 I N 0.309 120.742 120.570 -0.229 0.000 2.163 117 I HA -0.090 4.080 4.170 0.000 0.000 0.240 117 I C 2.572 178.474 176.117 -0.359 0.000 1.081 117 I CA 0.830 61.971 61.300 -0.266 0.000 1.353 117 I CB -0.202 37.623 38.000 -0.292 0.000 1.054 117 I HN 0.136 nan 8.210 nan 0.000 0.407 118 I N 0.508 120.703 120.570 -0.625 0.000 2.361 118 I HA -0.297 3.873 4.170 0.000 0.000 0.251 118 I C 2.550 178.547 176.117 -0.200 0.000 1.133 118 I CA 1.308 62.280 61.300 -0.546 0.000 1.413 118 I CB -0.109 37.325 38.000 -0.944 0.000 1.073 118 I HN 0.324 nan 8.210 nan 0.000 0.424 119 Q N 0.647 120.343 119.800 -0.174 0.000 2.123 119 Q HA -0.160 4.180 4.340 0.000 0.000 0.199 119 Q C 2.111 178.100 176.000 -0.018 0.000 0.966 119 Q CA 1.082 56.856 55.803 -0.047 0.000 0.845 119 Q CB -0.268 28.452 28.738 -0.030 0.000 0.907 119 Q HN 0.462 nan 8.270 nan 0.000 0.439 120 K N 0.525 120.893 120.400 -0.054 0.000 2.148 120 K HA -0.001 4.319 4.320 0.000 0.000 0.204 120 K C 1.943 178.537 176.600 -0.009 0.000 1.050 120 K CA 1.040 57.309 56.287 -0.031 0.000 0.942 120 K CB -0.165 32.305 32.500 -0.050 0.000 0.724 120 K HN 0.137 nan 8.250 nan 0.000 0.446 121 A N 1.766 124.568 122.820 -0.030 0.000 1.897 121 A HA -0.136 4.184 4.320 0.000 0.000 0.215 121 A C 2.180 179.894 177.584 0.216 0.000 1.181 121 A CA 1.295 53.327 52.037 -0.009 0.000 0.620 121 A CB -0.293 18.567 19.000 -0.234 0.000 0.821 121 A HN 0.187 nan 8.150 nan 0.000 0.443 122 K N -0.175 120.425 120.400 0.334 0.000 2.097 122 K HA -0.107 4.213 4.320 0.000 0.000 0.206 122 K C 1.913 178.611 176.600 0.165 0.000 1.049 122 K CA 1.391 57.854 56.287 0.293 0.000 0.933 122 K CB -0.224 32.335 32.500 0.099 0.000 0.717 122 K HN 0.393 nan 8.250 nan 0.000 0.442 123 A N -0.291 122.593 122.820 0.105 0.000 2.044 123 A HA 0.135 4.455 4.320 0.000 0.000 0.213 123 A C 1.988 179.611 177.584 0.065 0.000 1.169 123 A CA 0.976 53.056 52.037 0.071 0.000 0.724 123 A CB 0.042 19.066 19.000 0.040 0.000 0.840 123 A HN 0.450 nan 8.150 nan 0.000 0.463 124 G N -0.547 108.291 108.800 0.063 0.000 2.887 124 G HA2 0.199 4.159 3.960 0.000 0.000 0.211 124 G HA3 0.199 4.159 3.960 0.000 0.000 0.211 124 G C 0.793 175.720 174.900 0.046 0.000 1.152 124 G CA 0.598 45.722 45.100 0.040 0.000 0.769 124 G HN 0.767 nan 8.290 nan 0.000 0.541 125 C N -0.578 118.774 119.300 0.086 0.000 2.689 125 C HA 0.391 4.851 4.460 0.000 0.000 0.409 125 C C -0.401 174.625 174.990 0.060 0.000 1.293 125 C CA -1.514 57.552 59.018 0.080 0.000 2.136 125 C CB 2.036 29.864 27.740 0.146 0.000 2.719 125 C HN 0.139 nan 8.230 nan 0.000 0.644 126 P HA -0.151 nan 4.420 nan 0.000 0.216 126 P C 1.783 179.073 177.300 -0.017 0.000 1.157 126 P CA 1.693 64.796 63.100 0.005 0.000 0.880 126 P CB -0.088 31.612 31.700 -0.001 0.000 0.791 127 V N -0.737 119.168 119.914 -0.015 0.000 2.358 127 V HA -0.204 3.916 4.120 0.000 0.000 0.246 127 V C 2.405 178.347 176.094 -0.253 0.000 1.047 127 V CA 2.219 64.443 62.300 -0.127 0.000 1.035 127 V CB -1.400 30.354 31.823 -0.116 0.000 0.658 127 V HN 0.154 nan 8.190 nan 0.000 0.452 128 S N -0.760 114.870 115.700 -0.117 0.000 2.356 128 S HA -0.237 4.233 4.470 0.000 0.000 0.223 128 S C 2.054 176.626 174.600 -0.047 0.000 1.032 128 S CA 1.306 59.478 58.200 -0.046 0.000 1.005 128 S CB -0.334 62.974 63.200 0.181 0.000 0.867 128 S HN 0.556 nan 8.310 nan 0.000 0.449 129 Q N 0.255 120.044 119.800 -0.019 0.000 2.135 129 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 129 Q C 2.237 178.215 176.000 -0.036 0.000 0.981 129 Q CA 1.012 56.804 55.803 -0.018 0.000 0.856 129 Q CB -0.712 28.021 28.738 -0.008 0.000 0.902 129 Q HN 0.437 nan 8.270 nan 0.000 0.425 130 V N 0.421 120.300 119.914 -0.059 0.000 3.306 130 V HA 0.008 4.129 4.120 0.000 0.000 0.264 130 V C 0.788 176.842 176.094 -0.066 0.000 1.149 130 V CA 0.289 62.554 62.300 -0.058 0.000 1.143 130 V CB 0.039 31.824 31.823 -0.063 0.000 0.767 130 V HN 0.091 nan 8.190 nan 0.000 0.476 131 L N 0.397 121.567 121.223 -0.088 0.000 2.312 131 L HA 0.364 4.704 4.340 0.000 0.000 0.281 131 L C 1.061 177.906 176.870 -0.041 0.000 1.070 131 L CA -0.114 54.679 54.840 -0.079 0.000 0.805 131 L CB 1.172 43.152 42.059 -0.131 0.000 1.174 131 L HN -0.018 nan 8.230 nan 0.000 0.434 132 K N 1.957 122.341 120.400 -0.026 0.000 2.393 132 K HA 0.209 4.529 4.320 0.000 0.000 0.193 132 K C 0.667 177.265 176.600 -0.004 0.000 1.026 132 K CA -0.115 56.166 56.287 -0.011 0.000 1.064 132 K CB 0.451 32.947 32.500 -0.007 0.000 0.833 132 K HN 0.712 nan 8.250 nan 0.000 0.521 133 A N 2.140 124.958 122.820 -0.004 0.000 2.366 133 A HA 0.012 4.332 4.320 0.000 0.000 0.249 133 A C -0.101 177.491 177.584 0.014 0.000 1.084 133 A CA -0.318 51.723 52.037 0.008 0.000 0.794 133 A CB 0.174 19.181 19.000 0.012 0.000 1.034 133 A HN 0.314 nan 8.150 nan 0.000 0.491 134 E N 0.518 120.727 120.200 0.015 0.000 2.384 134 E HA 0.324 4.674 4.350 0.000 0.000 0.266 134 E C -1.089 175.525 176.600 0.022 0.000 1.012 134 E CA 0.057 56.466 56.400 0.015 0.000 0.901 134 E CB 0.231 29.938 29.700 0.010 0.000 0.967 134 E HN 0.450 nan 8.360 nan 0.000 0.435 135 I N 4.541 125.126 120.570 0.024 0.000 2.418 135 I HA 0.207 4.377 4.170 0.000 0.000 0.287 135 I C 0.063 176.174 176.117 -0.010 0.000 1.008 135 I CA -0.619 60.697 61.300 0.027 0.000 1.104 135 I CB 1.831 39.875 38.000 0.074 0.000 1.264 135 I HN 0.564 nan 8.210 nan 0.000 0.438 136 T N 3.921 118.453 114.554 -0.037 0.000 2.950 136 T HA 0.799 5.149 4.350 0.000 0.000 0.288 136 T C -0.830 173.818 174.700 -0.086 0.000 1.035 136 T CA -0.807 61.267 62.100 -0.042 0.000 1.028 136 T CB 2.298 71.148 68.868 -0.028 0.000 1.109 136 T HN 0.330 nan 8.240 nan 0.000 0.514 137 L N 0.854 122.046 121.223 -0.052 0.000 2.436 137 L HA 0.686 5.026 4.340 0.000 0.000 0.268 137 L C -1.849 175.044 176.870 0.038 0.000 0.974 137 L CA -0.327 54.480 54.840 -0.053 0.000 0.826 137 L CB 2.123 44.160 42.059 -0.036 0.000 1.291 137 L HN 0.778 nan 8.230 nan 0.000 0.406 138 D N 4.380 124.808 120.400 0.047 0.000 2.788 138 D HA 0.444 5.084 4.640 0.000 0.000 0.247 138 D C -1.546 174.840 176.300 0.142 0.000 1.236 138 D CA 0.208 54.238 54.000 0.050 0.000 0.898 138 D CB 1.958 42.753 40.800 -0.008 0.000 1.401 138 D HN 0.493 nan 8.370 nan 0.000 0.549 139 Y N -0.930 119.395 120.300 0.040 0.000 2.638 139 Y HA 0.624 5.174 4.550 0.000 0.000 0.339 139 Y C -1.341 174.599 175.900 0.066 0.000 1.084 139 Y CA -0.986 57.162 58.100 0.080 0.000 1.068 139 Y CB 1.490 40.053 38.460 0.172 0.000 1.294 139 Y HN 0.042 nan 8.280 nan 0.000 0.480 140 Q N 2.381 122.316 119.800 0.225 0.000 2.294 140 Q HA 0.437 4.777 4.340 0.000 0.000 0.264 140 Q C -1.954 174.138 176.000 0.153 0.000 0.992 140 Q CA -0.841 55.005 55.803 0.072 0.000 0.747 140 Q CB 2.896 31.644 28.738 0.017 0.000 1.262 140 Q HN 0.748 nan 8.270 nan 0.000 0.452 141 L N 2.231 123.525 121.223 0.117 0.000 2.289 141 L HA 0.429 4.769 4.340 0.000 0.000 0.285 141 L C -1.066 175.719 176.870 -0.142 0.000 1.049 141 L CA 0.047 54.818 54.840 -0.115 0.000 0.804 141 L CB 0.850 42.712 42.059 -0.330 0.000 1.195 141 L HN 0.366 nan 8.230 nan 0.000 0.428 142 K N 4.219 124.519 120.400 -0.166 0.000 2.316 142 K HA 0.565 4.885 4.320 0.000 0.000 0.267 142 K C -0.735 175.771 176.600 -0.157 0.000 1.025 142 K CA -0.339 55.876 56.287 -0.120 0.000 0.896 142 K CB 1.134 33.588 32.500 -0.078 0.000 1.124 142 K HN 0.859 nan 8.250 nan 0.000 0.451 143 S N 0.000 115.617 115.700 -0.138 0.000 2.498 143 S HA 0.000 4.470 4.470 0.000 0.000 0.327 143 S CA 0.000 58.120 58.200 -0.134 0.000 1.107 143 S CB 0.000 63.087 63.200 -0.188 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517