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 2bu1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 S N -0.408 115.343 115.700 0.085 0.000 2.679 2 S HA 0.323 4.793 4.470 0.000 0.000 0.326 2 S C -0.628 174.055 174.600 0.139 0.000 0.851 2 S CA 0.237 58.507 58.200 0.117 0.000 0.787 2 S CB 0.083 63.356 63.200 0.122 0.000 1.027 2 S HN 1.933 nan 8.310 nan 0.000 0.496 3 N N 3.210 122.004 118.700 0.157 0.000 2.336 3 N HA 0.127 4.867 4.740 0.000 0.000 0.189 3 N C -0.030 175.666 175.510 0.311 0.000 1.113 3 N CA -0.131 53.025 53.050 0.176 0.000 0.858 3 N CB -0.078 38.482 38.487 0.122 0.000 0.970 3 N HN 0.404 nan 8.380 nan 0.000 0.471 4 F N 3.322 123.332 119.950 0.100 0.000 2.661 4 F HA 0.321 4.848 4.527 0.000 0.000 0.356 4 F C 0.210 176.084 175.800 0.124 0.000 1.244 4 F CA -1.098 56.941 58.000 0.066 0.000 1.290 4 F CB -1.125 37.790 39.000 -0.141 0.000 1.677 4 F HN 0.017 nan 8.300 nan 0.000 0.649 5 T N 0.801 115.652 114.554 0.496 0.000 2.910 5 T HA 0.516 4.866 4.350 0.000 0.000 0.287 5 T C -0.331 174.678 174.700 0.515 0.000 1.050 5 T CA -1.021 61.273 62.100 0.324 0.000 1.011 5 T CB 1.888 70.896 68.868 0.232 0.000 1.195 5 T HN 0.477 nan 8.240 nan 0.000 0.540 6 Q N 0.502 120.486 119.800 0.307 0.000 2.368 6 Q HA 0.616 4.956 4.340 0.000 0.000 0.237 6 Q C -0.904 175.279 176.000 0.305 0.000 0.987 6 Q CA -0.893 55.079 55.803 0.282 0.000 0.896 6 Q CB 0.533 29.328 28.738 0.095 0.000 1.241 6 Q HN 0.787 nan 8.270 nan 0.000 0.485 7 F N -2.726 117.235 119.950 0.018 0.000 2.713 7 F HA 0.569 5.096 4.527 -0.000 0.000 0.311 7 F C -1.684 174.066 175.800 -0.084 0.000 1.141 7 F CA -1.570 56.400 58.000 -0.050 0.000 0.939 7 F CB 0.840 39.779 39.000 -0.102 0.000 1.325 7 F HN 0.272 nan 8.300 nan 0.000 0.453 8 V N 3.443 123.407 119.914 0.084 0.000 2.389 8 V HA 0.095 4.215 4.120 0.000 0.000 0.264 8 V C 0.735 176.828 176.094 -0.001 0.000 1.049 8 V CA -0.101 62.170 62.300 -0.048 0.000 0.932 8 V CB 0.608 32.427 31.823 -0.007 0.000 1.011 8 V HN 0.880 nan 8.190 nan 0.000 0.475 9 L N 6.749 127.839 121.223 -0.222 0.000 2.068 9 L HA 0.180 4.520 4.340 0.000 0.000 0.204 9 L C 0.781 177.600 176.870 -0.085 0.000 1.076 9 L CA 1.824 56.589 54.840 -0.126 0.000 0.753 9 L CB 0.423 42.302 42.059 -0.300 0.000 0.910 9 L HN 0.430 nan 8.230 nan 0.000 0.439 10 V N 1.330 121.144 119.914 -0.167 0.000 2.350 10 V HA 0.290 4.410 4.120 0.000 0.000 0.285 10 V C -0.912 175.128 176.094 -0.091 0.000 1.014 10 V CA -0.905 61.325 62.300 -0.117 0.000 0.831 10 V CB 1.116 32.841 31.823 -0.163 0.000 1.000 10 V HN 0.110 nan 8.190 nan 0.000 0.433 11 D N 4.286 124.657 120.400 -0.047 0.000 2.441 11 D HA 0.156 4.796 4.640 0.000 0.000 0.221 11 D C 0.246 176.529 176.300 -0.029 0.000 1.156 11 D CA -0.104 53.875 54.000 -0.035 0.000 0.896 11 D CB 0.637 41.425 40.800 -0.019 0.000 1.028 11 D HN 0.422 nan 8.370 nan 0.000 0.509 12 N N 2.391 121.070 118.700 -0.035 0.000 2.376 12 N HA 0.194 4.934 4.740 0.000 0.000 0.249 12 N C 0.411 175.909 175.510 -0.020 0.000 1.140 12 N CA -0.060 52.976 53.050 -0.024 0.000 0.870 12 N CB 0.640 39.111 38.487 -0.027 0.000 1.124 12 N HN 0.640 nan 8.380 nan 0.000 0.505 13 G N 0.471 109.260 108.800 -0.019 0.000 2.387 13 G HA2 -0.188 3.772 3.960 0.000 0.000 0.270 13 G HA3 -0.188 3.772 3.960 0.000 0.000 0.270 13 G C 1.170 176.060 174.900 -0.017 0.000 0.957 13 G CA 0.527 45.618 45.100 -0.015 0.000 1.352 13 G HN 0.579 nan 8.290 nan 0.000 0.457 14 G N 0.684 109.472 108.800 -0.020 0.000 2.391 14 G HA2 -0.086 3.874 3.960 0.000 0.000 0.261 14 G HA3 -0.086 3.874 3.960 0.000 0.000 0.261 14 G C 0.984 175.871 174.900 -0.022 0.000 0.985 14 G CA 1.954 47.042 45.100 -0.020 0.000 0.638 14 G HN 2.660 nan 8.290 nan 0.000 0.562 15 T N -3.701 110.840 114.554 -0.022 0.000 2.977 15 T HA 0.660 5.010 4.350 0.000 0.000 0.346 15 T C 0.860 175.545 174.700 -0.024 0.000 1.140 15 T CA 0.576 62.663 62.100 -0.021 0.000 1.040 15 T CB 1.152 70.011 68.868 -0.015 0.000 1.046 15 T HN 2.072 nan 8.240 nan 0.000 0.494 16 G N 2.309 111.090 108.800 -0.032 0.000 2.143 16 G HA2 -0.153 3.807 3.960 0.000 0.000 0.175 16 G HA3 -0.153 3.807 3.960 0.000 0.000 0.175 16 G C -0.376 174.490 174.900 -0.056 0.000 1.004 16 G CA -0.593 44.486 45.100 -0.036 0.000 0.671 16 G HN 0.744 nan 8.290 nan 0.000 0.512 17 D N -0.050 120.312 120.400 -0.064 0.000 2.423 17 D HA 0.393 5.033 4.640 0.000 0.000 0.238 17 D C 0.572 176.788 176.300 -0.141 0.000 1.142 17 D CA 0.261 54.206 54.000 -0.091 0.000 0.884 17 D CB 1.653 42.408 40.800 -0.075 0.000 1.199 17 D HN 0.118 nan 8.370 nan 0.000 0.438 18 V N 2.837 122.621 119.914 -0.215 0.000 2.294 18 V HA 0.244 4.364 4.120 0.000 0.000 0.272 18 V C 0.523 176.419 176.094 -0.331 0.000 1.027 18 V CA -0.564 61.528 62.300 -0.347 0.000 0.823 18 V CB 0.848 32.269 31.823 -0.671 0.000 1.030 18 V HN 0.668 nan 8.190 nan 0.000 0.457 19 T N 2.372 116.772 114.554 -0.257 0.000 2.928 19 T HA 0.751 5.101 4.350 0.000 0.000 0.284 19 T C -0.562 173.961 174.700 -0.294 0.000 1.008 19 T CA -0.725 61.220 62.100 -0.257 0.000 1.057 19 T CB 2.094 70.869 68.868 -0.155 0.000 1.018 19 T HN 0.273 nan 8.240 nan 0.000 0.493 20 V N 1.133 120.808 119.914 -0.397 0.000 2.709 20 V HA 0.782 4.902 4.120 0.000 0.000 0.308 20 V C -0.319 175.701 176.094 -0.124 0.000 1.062 20 V CA -0.653 61.459 62.300 -0.313 0.000 0.901 20 V CB 1.601 33.105 31.823 -0.532 0.000 1.003 20 V HN 1.409 nan 8.190 nan 0.000 0.425 21 A N 6.922 129.773 122.820 0.051 0.000 2.380 21 A HA 0.979 5.299 4.320 0.000 0.000 0.315 21 A C -2.939 174.679 177.584 0.056 0.000 1.101 21 A CA -2.075 50.027 52.037 0.108 0.000 0.771 21 A CB 1.804 20.798 19.000 -0.009 0.000 1.287 21 A HN 0.626 nan 8.150 nan 0.000 0.436 22 P HA 0.032 nan 4.420 nan 0.000 0.262 22 P C 0.547 177.579 177.300 -0.445 0.000 1.182 22 P CA 0.867 63.492 63.100 -0.792 0.000 0.761 22 P CB 0.775 31.710 31.700 -1.275 0.000 0.795 23 S N 0.740 116.239 115.700 -0.336 0.000 2.684 23 S HA 0.251 4.721 4.470 0.000 0.000 0.268 23 S C 0.248 174.803 174.600 -0.076 0.000 1.075 23 S CA -0.183 57.928 58.200 -0.147 0.000 1.184 23 S CB -0.004 63.168 63.200 -0.045 0.000 1.129 23 S HN 0.460 nan 8.310 nan 0.000 0.630 24 N N -0.554 118.121 118.700 -0.042 0.000 3.340 24 N HA 0.356 5.096 4.740 0.000 0.000 0.234 24 N C -2.080 173.558 175.510 0.213 0.000 1.196 24 N CA -0.488 52.608 53.050 0.077 0.000 0.958 24 N CB 0.971 39.502 38.487 0.074 0.000 1.608 24 N HN 0.023 nan 8.380 nan 0.000 0.515 25 F N 1.020 121.018 119.950 0.080 0.000 2.859 25 F HA 0.552 5.079 4.527 0.000 0.000 0.324 25 F C 0.188 176.000 175.800 0.019 0.000 1.158 25 F CA -0.311 57.727 58.000 0.063 0.000 1.147 25 F CB -0.162 38.911 39.000 0.122 0.000 1.137 25 F HN 0.585 nan 8.300 nan 0.000 0.516 26 A N 1.027 123.972 122.820 0.208 0.000 2.498 26 A HA 0.252 4.572 4.320 0.000 0.000 0.239 26 A C 1.040 178.665 177.584 0.069 0.000 1.068 26 A CA 0.593 52.682 52.037 0.086 0.000 0.766 26 A CB -0.124 18.916 19.000 0.067 0.000 1.003 26 A HN 0.501 nan 8.150 nan 0.000 0.497 27 N N 0.469 119.171 118.700 0.003 0.000 2.708 27 N HA -0.235 4.505 4.740 0.000 0.000 0.251 27 N C 0.907 176.415 175.510 -0.003 0.000 1.123 27 N CA 2.105 55.152 53.050 -0.005 0.000 0.739 27 N CB -1.473 37.026 38.487 0.021 0.000 1.113 27 N HN 2.128 nan 8.380 nan 0.000 0.561 28 G N -1.818 106.953 108.800 -0.049 0.000 2.148 28 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 28 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 28 G C -0.033 174.999 174.900 0.219 0.000 0.981 28 G CA 0.425 45.513 45.100 -0.020 0.000 0.670 28 G HN 0.476 nan 8.290 nan 0.000 0.528 29 V N 1.123 121.192 119.914 0.259 0.000 2.328 29 V HA 0.731 4.851 4.120 0.000 0.000 0.278 29 V C 0.786 176.991 176.094 0.185 0.000 1.021 29 V CA -0.454 61.970 62.300 0.206 0.000 0.838 29 V CB 1.176 33.081 31.823 0.137 0.000 0.999 29 V HN 1.011 nan 8.190 nan 0.000 0.447 30 A N 4.532 127.298 122.820 -0.089 0.000 2.409 30 A HA 0.557 4.877 4.320 0.000 0.000 0.262 30 A C 0.084 177.536 177.584 -0.220 0.000 1.113 30 A CA -0.094 51.549 52.037 -0.657 0.000 0.790 30 A CB 0.352 18.531 19.000 -1.368 0.000 1.046 30 A HN 0.856 nan 8.150 nan 0.000 0.496 31 E N 2.242 122.364 120.200 -0.130 0.000 2.288 31 E HA 0.518 4.868 4.350 0.000 0.000 0.268 31 E C -1.617 175.012 176.600 0.048 0.000 0.885 31 E CA -0.585 55.872 56.400 0.094 0.000 0.767 31 E CB 1.282 31.046 29.700 0.107 0.000 1.220 31 E HN 0.752 nan 8.360 nan 0.000 0.427 32 W N 4.819 126.211 121.300 0.154 0.000 3.022 32 W HA 0.507 5.167 4.660 -0.000 0.000 0.335 32 W C -0.448 176.089 176.519 0.030 0.000 1.133 32 W CA -0.696 56.701 57.345 0.087 0.000 1.219 32 W CB 1.722 31.244 29.460 0.102 0.000 1.409 32 W HN 0.491 nan 8.180 nan 0.000 0.507 33 I N -0.219 120.471 120.570 0.200 0.000 2.994 33 I HA 0.598 4.768 4.170 0.000 0.000 0.306 33 I C 0.036 176.188 176.117 0.057 0.000 1.195 33 I CA -0.836 60.536 61.300 0.119 0.000 1.001 33 I CB 1.976 40.028 38.000 0.086 0.000 1.244 33 I HN 0.210 nan 8.210 nan 0.000 0.437 34 S N 2.160 117.892 115.700 0.054 0.000 2.645 34 S HA 0.351 4.821 4.470 0.000 0.000 0.266 34 S C 0.251 174.858 174.600 0.012 0.000 1.258 34 S CA -0.686 57.517 58.200 0.004 0.000 0.990 34 S CB 1.212 64.423 63.200 0.018 0.000 0.967 34 S HN 0.642 nan 8.310 nan 0.000 0.556 35 S N 2.751 118.444 115.700 -0.011 0.000 3.829 35 S HA 0.269 4.739 4.470 0.000 0.000 0.250 35 S C -0.175 174.427 174.600 0.003 0.000 1.263 35 S CA -0.473 57.722 58.200 -0.009 0.000 0.955 35 S CB -1.423 61.765 63.200 -0.021 0.000 1.611 35 S HN 0.577 nan 8.310 nan 0.000 0.483 36 N N 0.429 119.137 118.700 0.012 0.000 2.972 36 N HA 0.301 5.041 4.740 0.000 0.000 0.262 36 N C -0.638 174.875 175.510 0.006 0.000 1.478 36 N CA -0.586 52.471 53.050 0.011 0.000 0.841 36 N CB 1.663 40.165 38.487 0.026 0.000 1.512 36 N HN 0.455 nan 8.380 nan 0.000 0.548 37 S N -0.196 115.503 115.700 -0.002 0.000 2.584 37 S HA 0.178 4.648 4.470 0.000 0.000 0.270 37 S C 1.142 175.742 174.600 -0.000 0.000 1.346 37 S CA -0.165 58.033 58.200 -0.003 0.000 1.018 37 S CB 1.466 64.661 63.200 -0.009 0.000 0.899 37 S HN 0.578 nan 8.310 nan 0.000 0.542 38 R N 1.151 121.653 120.500 0.004 0.000 2.193 38 R HA -0.063 4.277 4.340 0.000 0.000 0.229 38 R C 2.303 178.604 176.300 0.002 0.000 1.110 38 R CA 1.536 57.642 56.100 0.010 0.000 0.988 38 R CB -0.666 29.643 30.300 0.015 0.000 0.871 38 R HN 0.881 nan 8.270 nan 0.000 0.458 39 S N -1.231 114.464 115.700 -0.008 0.000 2.496 39 S HA -0.032 4.438 4.470 0.000 0.000 0.224 39 S C 1.289 175.862 174.600 -0.045 0.000 0.996 39 S CA 0.337 58.526 58.200 -0.018 0.000 0.927 39 S CB 0.192 63.383 63.200 -0.016 0.000 0.774 39 S HN 0.398 nan 8.310 nan 0.000 0.524 40 Q N 0.396 120.167 119.800 -0.048 0.000 2.149 40 Q HA 0.490 4.830 4.340 0.000 0.000 0.221 40 Q C 0.179 176.132 176.000 -0.079 0.000 0.807 40 Q CA -0.113 55.640 55.803 -0.083 0.000 1.000 40 Q CB 1.059 29.756 28.738 -0.068 0.000 1.157 40 Q HN 0.615 nan 8.270 nan 0.000 0.487 41 A N 0.441 123.240 122.820 -0.034 0.000 2.371 41 A HA 0.363 4.683 4.320 0.000 0.000 0.257 41 A C -0.877 176.708 177.584 0.002 0.000 1.089 41 A CA -0.218 51.833 52.037 0.023 0.000 0.794 41 A CB 0.178 19.206 19.000 0.047 0.000 1.029 41 A HN 0.174 nan 8.150 nan 0.000 0.488 42 Y N 0.562 120.833 120.300 -0.048 0.000 2.326 42 Y HA 0.447 4.997 4.550 0.000 0.000 0.333 42 Y C 0.726 176.620 175.900 -0.011 0.000 1.240 42 Y CA 0.856 58.926 58.100 -0.050 0.000 1.365 42 Y CB 0.974 39.393 38.460 -0.068 0.000 1.289 42 Y HN 0.687 nan 8.280 nan 0.000 0.548 43 K N 1.213 121.708 120.400 0.159 0.000 2.501 43 K HA 0.729 5.049 4.320 0.000 0.000 0.252 43 K C -2.269 174.440 176.600 0.182 0.000 0.934 43 K CA -0.601 55.781 56.287 0.159 0.000 0.797 43 K CB 1.625 34.198 32.500 0.122 0.000 1.270 43 K HN 0.449 nan 8.250 nan 0.000 0.431 44 V N 2.630 122.696 119.914 0.253 0.000 2.638 44 V HA 0.519 4.639 4.120 0.000 0.000 0.306 44 V C -0.620 175.732 176.094 0.431 0.000 1.052 44 V CA -0.660 61.808 62.300 0.280 0.000 0.885 44 V CB 1.857 33.803 31.823 0.204 0.000 0.999 44 V HN 0.993 nan 8.190 nan 0.000 0.424 45 T N 0.476 115.231 114.554 0.336 0.000 2.906 45 T HA 0.761 5.111 4.350 0.000 0.000 0.295 45 T C -0.898 173.984 174.700 0.303 0.000 1.061 45 T CA -0.773 61.530 62.100 0.338 0.000 1.000 45 T CB 1.808 70.807 68.868 0.219 0.000 1.103 45 T HN 0.908 nan 8.240 nan 0.000 0.486 46 C N 2.600 122.075 119.300 0.290 0.000 2.891 46 C HA 0.894 5.354 4.460 0.000 0.000 0.342 46 C C -0.820 174.263 174.990 0.153 0.000 1.126 46 C CA 0.146 59.306 59.018 0.236 0.000 1.322 46 C CB 0.604 28.533 27.740 0.315 0.000 1.763 46 C HN 1.468 nan 8.230 nan 0.000 0.491 47 S N 3.986 119.767 115.700 0.136 0.000 2.556 47 S HA 0.898 5.368 4.470 0.000 0.000 0.271 47 S C -1.480 173.123 174.600 0.005 0.000 1.135 47 S CA -0.576 57.674 58.200 0.083 0.000 0.858 47 S CB 1.478 64.724 63.200 0.075 0.000 1.114 47 S HN 1.176 nan 8.310 nan 0.000 0.468 48 V N 1.682 121.544 119.914 -0.087 0.000 2.789 48 V HA 0.830 4.950 4.120 0.000 0.000 0.311 48 V C -0.216 175.769 176.094 -0.183 0.000 1.073 48 V CA -0.791 61.337 62.300 -0.286 0.000 0.921 48 V CB 1.679 33.215 31.823 -0.477 0.000 1.009 48 V HN 1.159 nan 8.190 nan 0.000 0.426 49 R N 2.820 123.208 120.500 -0.186 0.000 2.698 49 R HA 0.576 4.916 4.340 0.000 0.000 0.275 49 R C -1.164 175.067 176.300 -0.115 0.000 1.001 49 R CA -0.792 55.238 56.100 -0.115 0.000 0.896 49 R CB 2.146 32.405 30.300 -0.068 0.000 1.218 49 R HN 0.680 nan 8.270 nan 0.000 0.462 50 Q N 1.946 121.692 119.800 -0.089 0.000 2.553 50 Q HA 0.111 4.451 4.340 0.000 0.000 0.221 50 Q C 0.308 176.276 176.000 -0.054 0.000 1.219 50 Q CA 0.028 55.785 55.803 -0.078 0.000 0.955 50 Q CB 0.816 29.511 28.738 -0.071 0.000 1.399 50 Q HN 0.764 nan 8.270 nan 0.000 0.551 51 S N 0.941 116.613 115.700 -0.046 0.000 2.507 51 S HA -0.014 4.456 4.470 0.000 0.000 0.235 51 S C 0.747 175.337 174.600 -0.018 0.000 0.988 51 S CA 0.520 58.704 58.200 -0.027 0.000 0.944 51 S CB 0.081 63.271 63.200 -0.016 0.000 0.762 51 S HN 0.460 nan 8.310 nan 0.000 0.526 52 S N -1.560 114.127 115.700 -0.023 0.000 2.672 52 S HA 0.701 5.171 4.470 0.000 0.000 0.271 52 S C 0.717 175.303 174.600 -0.023 0.000 1.171 52 S CA -0.124 58.068 58.200 -0.014 0.000 0.817 52 S CB 0.561 63.760 63.200 -0.001 0.000 1.150 52 S HN 0.442 nan 8.310 nan 0.000 0.478 53 A N 0.564 123.376 122.820 -0.014 0.000 1.933 53 A HA 0.065 4.385 4.320 0.000 0.000 0.218 53 A C 1.586 179.142 177.584 -0.045 0.000 1.175 53 A CA 1.550 53.574 52.037 -0.020 0.000 0.628 53 A CB -0.628 18.372 19.000 0.001 0.000 0.814 53 A HN 0.770 nan 8.150 nan 0.000 0.444 54 Q N -0.791 118.990 119.800 -0.032 0.000 2.157 54 Q HA 0.274 4.614 4.340 0.000 0.000 0.229 54 Q C -0.893 175.059 176.000 -0.079 0.000 0.827 54 Q CA -0.186 55.570 55.803 -0.078 0.000 1.055 54 Q CB 0.473 29.235 28.738 0.040 0.000 1.157 54 Q HN 0.691 nan 8.270 nan 0.000 0.482 55 N N 0.122 118.789 118.700 -0.054 0.000 2.357 55 N HA 0.532 5.272 4.740 0.000 0.000 0.284 55 N C -1.247 174.235 175.510 -0.047 0.000 1.236 55 N CA -0.766 52.265 53.050 -0.032 0.000 0.774 55 N CB 1.912 40.400 38.487 0.002 0.000 1.534 55 N HN -0.123 nan 8.380 nan 0.000 0.478 56 R N 0.967 121.447 120.500 -0.033 0.000 2.686 56 R HA 0.420 4.760 4.340 0.000 0.000 0.283 56 R C -1.248 175.033 176.300 -0.032 0.000 0.978 56 R CA -0.764 55.296 56.100 -0.067 0.000 0.897 56 R CB 2.339 32.586 30.300 -0.088 0.000 1.192 56 R HN 0.389 nan 8.270 nan 0.000 0.457 57 K N 2.572 122.923 120.400 -0.082 0.000 2.471 57 K HA 0.318 4.638 4.320 0.000 0.000 0.252 57 K C -1.590 174.974 176.600 -0.061 0.000 0.938 57 K CA -0.572 55.711 56.287 -0.007 0.000 0.796 57 K CB 1.087 33.592 32.500 0.007 0.000 1.161 57 K HN 0.433 nan 8.250 nan 0.000 0.425 58 Y N 1.452 121.761 120.300 0.013 0.000 2.320 58 Y HA 0.270 4.820 4.550 0.000 0.000 0.334 58 Y C 0.126 176.041 175.900 0.026 0.000 1.055 58 Y CA -0.226 57.886 58.100 0.020 0.000 1.143 58 Y CB 2.210 40.678 38.460 0.013 0.000 1.193 58 Y HN 0.400 nan 8.280 nan 0.000 0.477 59 T N 5.699 120.354 114.554 0.169 0.000 2.791 59 T HA 0.601 4.951 4.350 0.000 0.000 0.288 59 T C -0.479 174.305 174.700 0.141 0.000 0.999 59 T CA -0.481 61.695 62.100 0.125 0.000 0.952 59 T CB 0.150 69.070 68.868 0.086 0.000 0.938 59 T HN 0.365 nan 8.240 nan 0.000 0.444 60 I N 2.912 123.557 120.570 0.125 0.000 2.509 60 I HA 0.565 4.735 4.170 0.000 0.000 0.293 60 I C -0.149 176.037 176.117 0.114 0.000 1.020 60 I CA -0.880 60.492 61.300 0.121 0.000 1.088 60 I CB 2.195 40.245 38.000 0.084 0.000 1.267 60 I HN 0.303 nan 8.210 nan 0.000 0.430 61 K N 5.030 125.511 120.400 0.135 0.000 2.427 61 K HA 0.788 5.108 4.320 0.000 0.000 0.252 61 K C -1.943 174.747 176.600 0.150 0.000 0.931 61 K CA -0.549 55.824 56.287 0.143 0.000 0.793 61 K CB 2.508 35.101 32.500 0.156 0.000 1.211 61 K HN 0.402 nan 8.250 nan 0.000 0.426 62 V N 2.952 122.951 119.914 0.141 0.000 2.638 62 V HA 0.364 4.484 4.120 0.000 0.000 0.306 62 V C -1.080 175.070 176.094 0.093 0.000 1.052 62 V CA -0.813 61.561 62.300 0.123 0.000 0.885 62 V CB 1.894 33.779 31.823 0.104 0.000 0.999 62 V HN 0.820 nan 8.190 nan 0.000 0.424 63 E N 2.828 123.057 120.200 0.048 0.000 2.165 63 E HA 0.571 4.921 4.350 0.000 0.000 0.266 63 E C -1.444 175.057 176.600 -0.167 0.000 0.889 63 E CA -0.519 55.813 56.400 -0.114 0.000 0.756 63 E CB 2.501 32.140 29.700 -0.101 0.000 1.131 63 E HN 0.438 nan 8.360 nan 0.000 0.411 64 V N 5.953 125.719 119.914 -0.248 0.000 2.334 64 V HA 0.342 4.462 4.120 0.000 0.000 0.281 64 V C -2.067 173.748 176.094 -0.465 0.000 1.016 64 V CA -1.625 60.464 62.300 -0.353 0.000 0.832 64 V CB 1.161 32.927 31.823 -0.095 0.000 0.999 64 V HN 0.563 nan 8.190 nan 0.000 0.439 65 P HA 0.422 nan 4.420 nan 0.000 0.285 65 P C -1.267 175.637 177.300 -0.661 0.000 1.269 65 P CA -0.987 61.764 63.100 -0.582 0.000 0.844 65 P CB 1.998 33.401 31.700 -0.494 0.000 1.094 66 K N 2.429 122.325 120.400 -0.839 0.000 2.354 66 K HA 0.286 4.606 4.320 0.000 0.000 0.257 66 K C -0.308 175.946 176.600 -0.576 0.000 1.062 66 K CA -0.826 54.902 56.287 -0.932 0.000 0.971 66 K CB -0.664 30.694 32.500 -1.904 0.000 1.305 66 K HN 0.329 nan 8.250 nan 0.000 0.449 67 V N 1.565 121.260 119.914 -0.366 0.000 2.843 67 V HA 0.783 4.903 4.120 0.000 0.000 0.305 67 V C 0.084 176.066 176.094 -0.186 0.000 1.065 67 V CA -0.027 62.132 62.300 -0.234 0.000 1.116 67 V CB 0.612 32.345 31.823 -0.151 0.000 0.968 67 V HN 0.806 nan 8.190 nan 0.000 0.487 68 A N 2.981 125.720 122.820 -0.135 0.000 2.601 68 A HA 0.757 5.077 4.320 0.000 0.000 0.291 68 A C -0.380 177.168 177.584 -0.061 0.000 1.075 68 A CA -0.492 51.489 52.037 -0.092 0.000 0.671 68 A CB 1.468 20.412 19.000 -0.093 0.000 1.277 68 A HN 0.978 nan 8.150 nan 0.000 0.417 69 T N 1.705 116.235 114.554 -0.041 0.000 2.772 69 T HA 0.546 4.896 4.350 0.000 0.000 0.288 69 T C -0.389 174.299 174.700 -0.019 0.000 0.994 69 T CA -0.107 61.977 62.100 -0.028 0.000 0.951 69 T CB 0.960 69.815 68.868 -0.022 0.000 0.933 69 T HN 0.634 nan 8.240 nan 0.000 0.447 70 Q N 2.287 122.078 119.800 -0.016 0.000 2.312 70 Q HA 0.427 4.767 4.340 0.000 0.000 0.263 70 Q C -0.943 175.054 176.000 -0.004 0.000 0.995 70 Q CA -0.644 55.154 55.803 -0.007 0.000 0.853 70 Q CB 1.173 29.908 28.738 -0.005 0.000 1.300 70 Q HN 0.481 nan 8.270 nan 0.000 0.448 71 T N 3.315 117.868 114.554 -0.001 0.000 2.747 71 T HA 0.315 4.665 4.350 0.000 0.000 0.301 71 T C -0.695 174.007 174.700 0.003 0.000 0.952 71 T CA -0.316 61.784 62.100 0.000 0.000 0.983 71 T CB 0.375 69.243 68.868 0.001 0.000 0.930 71 T HN 0.336 nan 8.240 nan 0.000 0.494 72 V N 3.018 122.934 119.914 0.002 0.000 2.357 72 V HA 0.601 4.721 4.120 0.000 0.000 0.284 72 V C 1.141 177.237 176.094 0.003 0.000 1.018 72 V CA -0.502 61.800 62.300 0.004 0.000 0.841 72 V CB 0.938 32.763 31.823 0.004 0.000 0.991 72 V HN 1.096 nan 8.190 nan 0.000 0.437 73 G N 3.818 112.620 108.800 0.004 0.000 2.249 73 G HA2 0.030 3.990 3.960 0.000 0.000 0.273 73 G HA3 0.030 3.990 3.960 0.000 0.000 0.273 73 G C 1.150 176.052 174.900 0.003 0.000 1.036 73 G CA 0.691 45.793 45.100 0.003 0.000 0.824 73 G HN 2.240 nan 8.290 nan 0.000 0.504 74 G N -3.392 105.410 108.800 0.002 0.000 2.199 74 G HA2 -0.024 3.936 3.960 0.000 0.000 0.254 74 G HA3 -0.024 3.936 3.960 0.000 0.000 0.254 74 G C 0.387 175.288 174.900 0.001 0.000 0.982 74 G CA 0.615 45.716 45.100 0.002 0.000 0.632 74 G HN 1.728 nan 8.290 nan 0.000 0.529 75 V N 0.876 120.790 119.914 0.000 0.000 2.581 75 V HA 0.531 4.651 4.120 0.000 0.000 0.303 75 V C 0.199 176.292 176.094 -0.002 0.000 1.041 75 V CA -1.051 61.248 62.300 -0.001 0.000 0.907 75 V CB 1.889 33.712 31.823 -0.001 0.000 0.994 75 V HN 0.321 nan 8.190 nan 0.000 0.442 76 E N 4.120 124.319 120.200 -0.003 0.000 2.194 76 E HA 0.504 4.854 4.350 0.000 0.000 0.284 76 E C -1.219 175.377 176.600 -0.007 0.000 1.035 76 E CA -0.224 56.173 56.400 -0.005 0.000 0.836 76 E CB 1.304 31.000 29.700 -0.006 0.000 1.070 76 E HN 0.438 nan 8.360 nan 0.000 0.401 77 L N 5.162 126.380 121.223 -0.008 0.000 2.362 77 L HA 0.441 4.781 4.340 0.000 0.000 0.271 77 L C -2.228 174.633 176.870 -0.016 0.000 1.002 77 L CA -2.422 52.412 54.840 -0.010 0.000 0.818 77 L CB 1.991 44.046 42.059 -0.007 0.000 1.298 77 L HN 0.332 nan 8.230 nan 0.000 0.420 78 P HA 0.194 nan 4.420 nan 0.000 0.282 78 P C -0.827 176.454 177.300 -0.032 0.000 1.274 78 P CA 0.017 63.100 63.100 -0.027 0.000 0.770 78 P CB 2.262 33.948 31.700 -0.024 0.000 0.867 79 V N 2.913 122.800 119.914 -0.044 0.000 3.105 79 V HA 0.820 4.940 4.120 0.000 0.000 0.311 79 V C -1.295 174.748 176.094 -0.085 0.000 1.287 79 V CA -1.123 61.148 62.300 -0.049 0.000 1.066 79 V CB 2.348 34.152 31.823 -0.031 0.000 1.105 79 V HN 0.605 nan 8.190 nan 0.000 0.462 80 A N 0.766 123.532 122.820 -0.091 0.000 2.291 80 A HA 0.784 5.104 4.320 0.000 0.000 0.311 80 A C 0.780 178.281 177.584 -0.138 0.000 1.224 80 A CA 0.222 52.164 52.037 -0.159 0.000 0.821 80 A CB 1.198 20.101 19.000 -0.162 0.000 1.172 80 A HN 1.700 nan 8.150 nan 0.000 0.494 81 A N 3.197 125.886 122.820 -0.219 0.000 1.917 81 A HA 0.162 4.482 4.320 0.000 0.000 0.219 81 A C 0.871 178.477 177.584 0.037 0.000 1.182 81 A CA 1.807 53.771 52.037 -0.122 0.000 0.633 81 A CB -0.395 18.480 19.000 -0.208 0.000 0.819 81 A HN 1.526 nan 8.150 nan 0.000 0.448 82 W N -3.878 117.400 121.300 -0.037 0.000 2.982 82 W HA 0.707 5.367 4.660 0.000 0.000 0.344 82 W C -1.225 175.240 176.519 -0.090 0.000 1.215 82 W CA -1.165 56.162 57.345 -0.030 0.000 1.182 82 W CB 0.392 29.847 29.460 -0.009 0.000 1.437 82 W HN -0.064 nan 8.180 nan 0.000 0.570 83 R N 1.048 121.745 120.500 0.328 0.000 2.744 83 R HA 0.545 4.885 4.340 0.000 0.000 0.279 83 R C -0.809 175.491 176.300 -0.001 0.000 0.977 83 R CA -0.780 55.303 56.100 -0.028 0.000 0.906 83 R CB 2.594 32.652 30.300 -0.404 0.000 1.197 83 R HN 0.424 nan 8.270 nan 0.000 0.463 84 S N 1.515 117.150 115.700 -0.109 0.000 2.475 84 S HA 0.577 5.047 4.470 0.000 0.000 0.298 84 S C -1.417 173.017 174.600 -0.277 0.000 1.119 84 S CA -0.465 57.724 58.200 -0.018 0.000 1.085 84 S CB 0.499 63.780 63.200 0.134 0.000 1.028 84 S HN 0.400 nan 8.310 nan 0.000 0.489 85 Y N 2.943 123.293 120.300 0.083 0.000 2.409 85 Y HA 0.637 5.187 4.550 0.000 0.000 0.343 85 Y C -0.383 175.552 175.900 0.059 0.000 0.973 85 Y CA -1.071 57.070 58.100 0.068 0.000 1.064 85 Y CB 1.553 40.048 38.460 0.059 0.000 1.207 85 Y HN 0.554 nan 8.280 nan 0.000 0.452 86 L N 3.876 125.219 121.223 0.200 0.000 2.319 86 L HA 0.598 4.938 4.340 0.000 0.000 0.281 86 L C -1.591 175.359 176.870 0.132 0.000 1.005 86 L CA -0.625 54.297 54.840 0.136 0.000 0.828 86 L CB 0.960 43.078 42.059 0.098 0.000 1.227 86 L HN 0.652 nan 8.230 nan 0.000 0.415 87 N N 6.355 125.120 118.700 0.108 0.000 2.407 87 N HA 0.763 5.503 4.740 0.000 0.000 0.277 87 N C -0.958 174.594 175.510 0.069 0.000 0.995 87 N CA -0.530 52.575 53.050 0.090 0.000 0.903 87 N CB 1.648 40.179 38.487 0.075 0.000 1.218 87 N HN 0.709 nan 8.380 nan 0.000 0.487 88 M N -0.647 118.995 119.600 0.068 0.000 2.457 88 M HA 0.603 5.083 4.480 0.000 0.000 0.300 88 M C -1.562 174.778 176.300 0.066 0.000 1.141 88 M CA -0.621 54.713 55.300 0.056 0.000 0.901 88 M CB 2.462 35.087 32.600 0.042 0.000 1.687 88 M HN 0.199 nan 8.290 nan 0.000 0.449 89 E N 2.911 123.147 120.200 0.060 0.000 2.234 89 E HA 0.608 4.958 4.350 0.000 0.000 0.266 89 E C -1.874 174.770 176.600 0.073 0.000 0.877 89 E CA -0.981 55.463 56.400 0.074 0.000 0.758 89 E CB 3.248 32.984 29.700 0.060 0.000 1.170 89 E HN 0.682 nan 8.360 nan 0.000 0.415 90 L N 2.090 123.378 121.223 0.108 0.000 2.343 90 L HA 0.390 4.730 4.340 0.000 0.000 0.278 90 L C -1.012 175.943 176.870 0.141 0.000 0.996 90 L CA -0.076 54.824 54.840 0.100 0.000 0.831 90 L CB 1.865 43.962 42.059 0.062 0.000 1.232 90 L HN 0.366 nan 8.230 nan 0.000 0.413 91 T N 6.823 121.433 114.554 0.094 0.000 2.743 91 T HA 0.618 4.968 4.350 0.000 0.000 0.292 91 T C -0.107 174.643 174.700 0.084 0.000 0.972 91 T CA -0.003 62.148 62.100 0.085 0.000 0.967 91 T CB 0.338 69.240 68.868 0.057 0.000 0.926 91 T HN 0.426 nan 8.240 nan 0.000 0.459 92 I N 6.096 126.725 120.570 0.098 0.000 2.436 92 I HA 0.365 4.535 4.170 0.000 0.000 0.289 92 I C -2.145 174.007 176.117 0.058 0.000 1.010 92 I CA -2.850 58.502 61.300 0.086 0.000 1.098 92 I CB 2.475 40.547 38.000 0.119 0.000 1.266 92 I HN 0.326 nan 8.210 nan 0.000 0.434 93 P HA 0.112 nan 4.420 nan 0.000 0.271 93 P C 0.947 178.215 177.300 -0.054 0.000 1.218 93 P CA -0.151 62.981 63.100 0.054 0.000 0.780 93 P CB 0.942 32.760 31.700 0.196 0.000 0.901 94 I N -2.194 118.212 120.570 -0.273 0.000 2.850 94 I HA -0.169 4.001 4.170 0.000 0.000 0.266 94 I C 0.985 176.859 176.117 -0.406 0.000 1.257 94 I CA 1.337 62.408 61.300 -0.382 0.000 1.465 94 I CB -0.988 36.701 38.000 -0.519 0.000 1.091 94 I HN -0.002 nan 8.210 nan 0.000 0.467 95 F N 2.292 122.252 119.950 0.017 0.000 2.811 95 F HA 0.399 4.926 4.527 -0.000 0.000 0.301 95 F C 1.764 177.574 175.800 0.015 0.000 1.151 95 F CA -0.144 57.864 58.000 0.014 0.000 1.412 95 F CB -0.616 38.391 39.000 0.011 0.000 1.113 95 F HN 0.014 nan 8.300 nan 0.000 0.579 96 A N 1.057 123.954 122.820 0.129 0.000 2.454 96 A HA 0.416 4.736 4.320 0.000 0.000 0.260 96 A C 0.813 178.435 177.584 0.063 0.000 1.106 96 A CA -0.092 52.000 52.037 0.092 0.000 0.780 96 A CB -0.321 18.720 19.000 0.069 0.000 1.044 96 A HN 0.301 nan 8.150 nan 0.000 0.498 97 T N 0.754 115.343 114.554 0.058 0.000 2.770 97 T HA 0.156 4.506 4.350 0.000 0.000 0.281 97 T C 1.023 175.741 174.700 0.030 0.000 0.981 97 T CA -0.096 62.029 62.100 0.042 0.000 0.955 97 T CB 0.272 69.163 68.868 0.038 0.000 1.060 97 T HN 0.480 nan 8.240 nan 0.000 0.531 98 N N 0.625 119.339 118.700 0.023 0.000 2.166 98 N HA -0.092 4.648 4.740 0.000 0.000 0.186 98 N C 2.208 177.724 175.510 0.010 0.000 1.019 98 N CA 1.612 54.672 53.050 0.017 0.000 0.856 98 N CB -0.654 37.841 38.487 0.014 0.000 0.993 98 N HN 0.798 nan 8.380 nan 0.000 0.426 99 S N -0.189 115.518 115.700 0.012 0.000 2.428 99 S HA -0.027 4.443 4.470 0.000 0.000 0.230 99 S C 1.362 175.966 174.600 0.007 0.000 1.014 99 S CA 0.747 58.951 58.200 0.007 0.000 0.957 99 S CB -0.069 63.136 63.200 0.008 0.000 0.784 99 S HN 0.099 nan 8.310 nan 0.000 0.499 100 D N 1.235 121.644 120.400 0.016 0.000 2.144 100 D HA 0.006 4.646 4.640 0.000 0.000 0.200 100 D C 1.924 178.229 176.300 0.009 0.000 0.978 100 D CA 0.973 54.984 54.000 0.018 0.000 0.833 100 D CB -0.551 40.270 40.800 0.034 0.000 0.961 100 D HN 0.453 nan 8.370 nan 0.000 0.470 101 C N 0.791 120.095 119.300 0.007 0.000 2.450 101 C HA -0.024 4.436 4.460 0.000 0.000 0.279 101 C C 2.526 177.499 174.990 -0.028 0.000 1.335 101 C CA 0.181 59.194 59.018 -0.009 0.000 1.749 101 C CB -0.653 27.085 27.740 -0.003 0.000 1.963 101 C HN 0.391 nan 8.230 nan 0.000 0.501 102 E N 0.335 120.523 120.200 -0.021 0.000 2.153 102 E HA -0.190 4.160 4.350 0.000 0.000 0.194 102 E C 1.931 178.514 176.600 -0.028 0.000 0.988 102 E CA 0.776 57.160 56.400 -0.028 0.000 0.811 102 E CB -0.143 29.546 29.700 -0.019 0.000 0.746 102 E HN 0.426 nan 8.360 nan 0.000 0.466 103 L N 0.737 121.949 121.223 -0.019 0.000 2.093 103 L HA -0.147 4.193 4.340 0.000 0.000 0.208 103 L C 1.980 178.837 176.870 -0.023 0.000 1.085 103 L CA 1.431 56.261 54.840 -0.016 0.000 0.755 103 L CB -0.188 41.867 42.059 -0.007 0.000 0.904 103 L HN 0.153 nan 8.230 nan 0.000 0.435 104 I N -2.145 118.409 120.570 -0.027 0.000 2.252 104 I HA -0.262 3.908 4.170 0.000 0.000 0.245 104 I C 2.304 178.389 176.117 -0.053 0.000 1.102 104 I CA 0.815 62.093 61.300 -0.036 0.000 1.385 104 I CB -0.368 37.607 38.000 -0.041 0.000 1.064 104 I HN 0.008 nan 8.210 nan 0.000 0.414 105 V N 1.089 120.964 119.914 -0.065 0.000 2.295 105 V HA -0.296 3.824 4.120 0.000 0.000 0.246 105 V C 2.440 178.499 176.094 -0.059 0.000 1.049 105 V CA 1.886 64.140 62.300 -0.078 0.000 1.024 105 V CB -0.671 31.101 31.823 -0.086 0.000 0.648 105 V HN 0.387 nan 8.190 nan 0.000 0.447 106 K N 0.141 120.513 120.400 -0.045 0.000 2.103 106 K HA -0.147 4.173 4.320 0.000 0.000 0.207 106 K C 2.284 178.864 176.600 -0.032 0.000 1.048 106 K CA 1.467 57.732 56.287 -0.036 0.000 0.930 106 K CB -0.421 32.062 32.500 -0.028 0.000 0.716 106 K HN 0.488 nan 8.250 nan 0.000 0.444 107 A N 1.225 124.027 122.820 -0.030 0.000 1.933 107 A HA -0.155 4.165 4.320 0.000 0.000 0.218 107 A C 2.101 179.669 177.584 -0.028 0.000 1.175 107 A CA 1.456 53.478 52.037 -0.025 0.000 0.628 107 A CB -0.417 18.571 19.000 -0.021 0.000 0.814 107 A HN 0.188 nan 8.150 nan 0.000 0.444 108 M N -1.069 118.509 119.600 -0.037 0.000 2.229 108 M HA -0.181 4.299 4.480 0.000 0.000 0.264 108 M C 2.359 178.637 176.300 -0.037 0.000 1.063 108 M CA 1.417 56.694 55.300 -0.038 0.000 1.114 108 M CB -0.385 32.182 32.600 -0.054 0.000 1.387 108 M HN 0.505 nan 8.290 nan 0.000 0.420 109 Q N -0.193 119.582 119.800 -0.041 0.000 2.123 109 Q HA -0.059 4.281 4.340 0.000 0.000 0.199 109 Q C 2.242 178.226 176.000 -0.027 0.000 0.966 109 Q CA 1.368 57.148 55.803 -0.037 0.000 0.845 109 Q CB -0.331 28.382 28.738 -0.041 0.000 0.907 109 Q HN 0.652 nan 8.270 nan 0.000 0.439 110 G N 1.074 109.859 108.800 -0.025 0.000 2.422 110 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 110 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 110 G C 1.400 176.290 174.900 -0.018 0.000 1.140 110 G CA 0.412 45.500 45.100 -0.020 0.000 0.775 110 G HN 0.233 nan 8.290 nan 0.000 0.545 111 L N 0.136 121.348 121.223 -0.018 0.000 2.079 111 L HA 0.087 4.427 4.340 0.000 0.000 0.210 111 L C 2.200 179.063 176.870 -0.012 0.000 1.081 111 L CA 1.536 56.367 54.840 -0.015 0.000 0.752 111 L CB -0.101 41.950 42.059 -0.014 0.000 0.896 111 L HN 0.195 nan 8.230 nan 0.000 0.433 112 L N -0.964 120.251 121.223 -0.014 0.000 2.667 112 L HA 0.131 4.471 4.340 0.000 0.000 0.232 112 L C 0.863 177.727 176.870 -0.010 0.000 1.138 112 L CA -0.244 54.591 54.840 -0.010 0.000 0.921 112 L CB -0.364 41.689 42.059 -0.009 0.000 1.180 112 L HN 0.077 nan 8.230 nan 0.000 0.487 113 K N 1.446 121.838 120.400 -0.013 0.000 2.436 113 K HA -0.009 4.311 4.320 0.000 0.000 0.275 113 K C -0.263 176.331 176.600 -0.010 0.000 0.999 113 K CA -0.386 55.894 56.287 -0.012 0.000 0.980 113 K CB 0.565 33.056 32.500 -0.014 0.000 0.919 113 K HN -0.040 nan 8.250 nan 0.000 0.484 114 D N 2.171 122.566 120.400 -0.008 0.000 2.525 114 D HA 0.008 4.648 4.640 0.000 0.000 0.235 114 D C 1.132 177.427 176.300 -0.009 0.000 1.137 114 D CA 1.755 55.751 54.000 -0.006 0.000 0.868 114 D CB 0.860 41.657 40.800 -0.004 0.000 1.180 114 D HN 0.852 nan 8.370 nan 0.000 0.465 115 G N 2.427 111.221 108.800 -0.010 0.000 2.268 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.240 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.240 115 G C 0.597 175.486 174.900 -0.019 0.000 1.010 115 G CA -0.210 44.882 45.100 -0.014 0.000 0.618 115 G HN 0.517 nan 8.290 nan 0.000 0.516 116 N N 1.635 120.324 118.700 -0.018 0.000 2.424 116 N HA 0.423 5.163 4.740 0.000 0.000 0.257 116 N C -0.996 174.498 175.510 -0.028 0.000 1.250 116 N CA -1.183 51.854 53.050 -0.023 0.000 0.946 116 N CB 0.773 39.249 38.487 -0.019 0.000 1.175 116 N HN 0.031 nan 8.380 nan 0.000 0.477 117 P HA -0.157 nan 4.420 nan 0.000 0.214 117 P C 1.379 178.659 177.300 -0.033 0.000 1.172 117 P CA 1.411 64.483 63.100 -0.046 0.000 0.925 117 P CB 0.201 31.872 31.700 -0.048 0.000 0.793 118 I N -0.254 120.304 120.570 -0.020 0.000 2.127 118 I HA -0.169 4.001 4.170 0.000 0.000 0.241 118 I C -0.420 175.696 176.117 -0.002 0.000 1.075 118 I CA 1.964 63.259 61.300 -0.008 0.000 1.334 118 I CB -2.080 35.917 38.000 -0.003 0.000 1.040 118 I HN 0.100 nan 8.210 nan 0.000 0.405 119 P HA -0.084 nan 4.420 nan 0.000 0.220 119 P C 1.579 178.882 177.300 0.005 0.000 1.148 119 P CA 1.393 64.496 63.100 0.004 0.000 0.803 119 P CB 0.009 31.710 31.700 0.002 0.000 0.782 120 S N 0.290 115.987 115.700 -0.005 0.000 2.368 120 S HA -0.033 4.437 4.470 0.000 0.000 0.224 120 S C 2.223 176.826 174.600 0.004 0.000 1.029 120 S CA 1.232 59.428 58.200 -0.005 0.000 0.988 120 S CB -0.844 62.342 63.200 -0.023 0.000 0.838 120 S HN 0.192 nan 8.310 nan 0.000 0.462 121 A N 1.707 124.529 122.820 0.003 0.000 1.873 121 A HA -0.014 4.306 4.320 0.000 0.000 0.215 121 A C 2.064 179.668 177.584 0.034 0.000 1.186 121 A CA 1.139 53.191 52.037 0.025 0.000 0.616 121 A CB -0.762 18.253 19.000 0.023 0.000 0.823 121 A HN 0.455 nan 8.150 nan 0.000 0.442 122 I N -0.002 120.583 120.570 0.026 0.000 2.127 122 I HA -0.312 3.858 4.170 0.000 0.000 0.241 122 I C 2.892 179.027 176.117 0.030 0.000 1.075 122 I CA 1.277 62.593 61.300 0.028 0.000 1.334 122 I CB -0.393 37.623 38.000 0.027 0.000 1.040 122 I HN 0.343 nan 8.210 nan 0.000 0.405 123 A N 0.383 123.220 122.820 0.029 0.000 2.125 123 A HA 0.018 4.338 4.320 0.000 0.000 0.219 123 A C 2.133 179.736 177.584 0.032 0.000 1.156 123 A CA 1.688 53.743 52.037 0.031 0.000 0.671 123 A CB -0.527 18.489 19.000 0.026 0.000 0.794 123 A HN 0.474 nan 8.150 nan 0.000 0.459 124 A N -1.299 121.541 122.820 0.034 0.000 2.465 124 A HA 0.337 4.657 4.320 0.000 0.000 0.255 124 A C 0.614 178.222 177.584 0.040 0.000 1.274 124 A CA 0.030 52.090 52.037 0.040 0.000 0.920 124 A CB -0.272 18.758 19.000 0.050 0.000 1.033 124 A HN 0.386 nan 8.150 nan 0.000 0.516 125 N N 0.479 119.199 118.700 0.032 0.000 2.725 125 N HA -0.155 4.585 4.740 0.000 0.000 0.251 125 N C -0.029 175.501 175.510 0.033 0.000 1.031 125 N CA 1.279 54.342 53.050 0.022 0.000 0.720 125 N CB -1.099 37.394 38.487 0.009 0.000 0.930 125 N HN 0.800 nan 8.380 nan 0.000 0.543 126 S N -2.057 113.678 115.700 0.058 0.000 2.661 126 S HA 0.850 5.320 4.470 0.000 0.000 0.285 126 S C 0.483 175.147 174.600 0.108 0.000 1.138 126 S CA 0.107 58.363 58.200 0.094 0.000 0.855 126 S CB 2.326 65.627 63.200 0.169 0.000 1.136 126 S HN 0.253 nan 8.310 nan 0.000 0.484 127 G N 0.347 109.239 108.800 0.152 0.000 2.583 127 G HA2 0.571 4.531 3.960 0.000 0.000 0.280 127 G HA3 0.571 4.531 3.960 0.000 0.000 0.280 127 G C -0.733 174.295 174.900 0.213 0.000 1.376 127 G CA -0.790 44.398 45.100 0.145 0.000 1.043 127 G HN 0.652 nan 8.290 nan 0.000 0.538 128 I N 0.811 121.472 120.570 0.152 0.000 2.353 128 I HA 0.455 4.625 4.170 0.000 0.000 0.293 128 I C -0.444 175.775 176.117 0.169 0.000 0.992 128 I CA -0.383 60.960 61.300 0.072 0.000 1.268 128 I CB 0.440 38.452 38.000 0.020 0.000 1.387 128 I HN 0.657 nan 8.210 nan 0.000 0.478 129 Y N 0.000 120.300 120.300 0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758