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 3gk3_1_A DATA FIRST_RESID 3 DATA SEQUENCE AKRVAFVTGG MGGLGAAISR RLHDAGMAVA VSHSERNDHV STWLMHERDA DATA SEQUENCE GRDFKAYAVD VADFESCERC AEKVLADFGK VDVLINNAGI TRDATFMKMT DATA SEQUENCE KGDWDAVMRT DLDAMFNVTK QFIAGMVERR FGRIVNIGSV NGSRGAFGQA DATA SEQUENCE NYASAKAGIH GFTKTLALET AKRGITVNTV SPGYLATAMV EAXXXXXXXA DATA SEQUENCE KILPQIPVGR LGRPDEVAAL IAFLCSDDAG FVTGADLAIN GGMHMS 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.572 177.584 -0.020 0.000 1.274 3 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 3 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 4 K N 0.933 121.333 120.400 -0.000 0.000 2.295 4 K HA 0.357 4.670 4.320 -0.013 0.000 0.270 4 K C 0.190 176.797 176.600 0.010 0.000 1.011 4 K CA -0.341 55.948 56.287 0.003 0.000 0.953 4 K CB 0.548 33.064 32.500 0.028 0.000 0.956 4 K HN 0.656 nan 8.250 nan 0.000 0.477 5 R N 1.787 122.283 120.500 -0.006 0.000 2.390 5 R HA 0.192 4.524 4.340 -0.013 0.000 0.291 5 R C -0.835 175.491 176.300 0.043 0.000 1.070 5 R CA -0.499 55.603 56.100 0.003 0.000 1.014 5 R CB 1.083 31.369 30.300 -0.023 0.000 1.007 5 R HN 0.287 nan 8.270 nan 0.000 0.466 6 V N 3.099 123.037 119.914 0.040 0.000 2.398 6 V HA 0.504 4.616 4.120 -0.013 0.000 0.286 6 V C -0.038 176.022 176.094 -0.058 0.000 1.026 6 V CA -0.626 61.671 62.300 -0.005 0.000 0.868 6 V CB 1.462 33.272 31.823 -0.020 0.000 0.982 6 V HN 0.893 nan 8.190 nan 0.000 0.443 7 A N 4.886 127.663 122.820 -0.072 0.000 2.337 7 A HA 0.883 5.196 4.320 -0.013 0.000 0.329 7 A C -1.237 176.289 177.584 -0.096 0.000 1.146 7 A CA -0.446 51.553 52.037 -0.064 0.000 0.800 7 A CB 1.212 20.213 19.000 0.002 0.000 1.220 7 A HN 0.782 nan 8.150 nan 0.000 0.472 8 F N 2.761 122.515 119.950 -0.327 0.000 2.507 8 F HA 0.602 5.121 4.527 -0.014 0.000 0.328 8 F C -1.185 174.459 175.800 -0.259 0.000 1.136 8 F CA -0.920 56.856 58.000 -0.373 0.000 0.930 8 F CB 1.832 40.447 39.000 -0.642 0.000 1.166 8 F HN 0.295 nan 8.300 nan 0.000 0.436 9 V N 5.251 124.782 119.914 -0.639 0.000 2.378 9 V HA 0.346 4.459 4.120 -0.013 0.000 0.288 9 V C 0.049 175.700 176.094 -0.739 0.000 1.016 9 V CA -0.598 61.377 62.300 -0.541 0.000 0.840 9 V CB 1.495 33.151 31.823 -0.277 0.000 0.994 9 V HN 0.876 nan 8.190 nan 0.000 0.431 10 T N 1.089 115.216 114.554 -0.712 0.000 2.910 10 T HA 0.520 4.862 4.350 -0.013 0.000 0.293 10 T C 1.146 175.652 174.700 -0.324 0.000 1.015 10 T CA 0.437 62.209 62.100 -0.546 0.000 1.094 10 T CB 1.331 69.966 68.868 -0.387 0.000 0.968 10 T HN 1.881 nan 8.240 nan 0.000 0.521 11 G N 1.552 110.201 108.800 -0.252 0.000 2.225 11 G HA2 -0.186 3.767 3.960 -0.013 0.000 0.267 11 G HA3 -0.186 3.767 3.960 -0.013 0.000 0.267 11 G C 0.927 175.670 174.900 -0.262 0.000 1.024 11 G CA 0.162 45.138 45.100 -0.207 0.000 0.784 11 G HN 1.534 nan 8.290 nan 0.000 0.507 12 G N -0.744 107.860 108.800 -0.327 0.000 2.843 12 G HA2 0.232 4.184 3.960 -0.013 0.000 0.205 12 G HA3 0.232 4.184 3.960 -0.013 0.000 0.205 12 G C 1.166 175.719 174.900 -0.578 0.000 1.160 12 G CA 1.034 45.903 45.100 -0.385 0.000 0.819 12 G HN 0.614 nan 8.290 nan 0.000 0.516 13 M N -0.076 119.163 119.600 -0.602 0.000 2.289 13 M HA 0.237 4.710 4.480 -0.013 0.000 0.335 13 M C 1.333 177.407 176.300 -0.378 0.000 0.961 13 M CA -0.285 54.492 55.300 -0.871 0.000 1.018 13 M CB 1.518 33.388 32.600 -1.217 0.000 1.678 13 M HN 0.105 nan 8.290 nan 0.000 0.589 14 G N -0.219 108.445 108.800 -0.226 0.000 2.634 14 G HA2 0.404 4.357 3.960 -0.013 0.000 0.255 14 G HA3 0.404 4.357 3.960 -0.013 0.000 0.255 14 G C 0.929 175.815 174.900 -0.022 0.000 1.205 14 G CA 0.038 45.082 45.100 -0.094 0.000 0.884 14 G HN 0.343 nan 8.290 nan 0.000 0.549 15 G N 0.043 108.852 108.800 0.015 0.000 2.681 15 G HA2 -0.296 3.657 3.960 -0.013 0.000 0.220 15 G HA3 -0.296 3.657 3.960 -0.013 0.000 0.220 15 G C 1.675 176.594 174.900 0.032 0.000 1.210 15 G CA 1.501 46.625 45.100 0.040 0.000 0.783 15 G HN 0.573 nan 8.290 nan 0.000 0.609 16 L N 1.545 122.777 121.223 0.014 0.000 2.044 16 L HA 0.227 4.559 4.340 -0.013 0.000 0.205 16 L C 2.926 179.790 176.870 -0.010 0.000 1.075 16 L CA 2.427 57.274 54.840 0.012 0.000 0.747 16 L CB -1.219 40.847 42.059 0.012 0.000 0.903 16 L HN 0.221 nan 8.230 nan 0.000 0.435 17 G N -0.631 108.139 108.800 -0.050 0.000 2.514 17 G HA2 -0.357 3.595 3.960 -0.013 0.000 0.217 17 G HA3 -0.357 3.595 3.960 -0.013 0.000 0.217 17 G C 1.617 176.467 174.900 -0.083 0.000 1.198 17 G CA 1.255 46.294 45.100 -0.102 0.000 0.780 17 G HN 0.659 nan 8.290 nan 0.000 0.565 18 A N 1.155 123.949 122.820 -0.044 0.000 1.908 18 A HA 0.177 4.490 4.320 -0.013 0.000 0.218 18 A C 2.867 180.521 177.584 0.117 0.000 1.181 18 A CA 2.584 54.676 52.037 0.092 0.000 0.627 18 A CB -0.944 18.231 19.000 0.292 0.000 0.818 18 A HN 1.014 nan 8.150 nan 0.000 0.445 19 A N -0.129 122.744 122.820 0.089 0.000 1.917 19 A HA -0.158 4.155 4.320 -0.013 0.000 0.219 19 A C 2.125 179.761 177.584 0.088 0.000 1.182 19 A CA 1.737 53.828 52.037 0.090 0.000 0.633 19 A CB -0.646 18.395 19.000 0.068 0.000 0.819 19 A HN 0.534 nan 8.150 nan 0.000 0.448 20 I N -0.295 120.308 120.570 0.054 0.000 2.202 20 I HA -0.216 3.946 4.170 -0.013 0.000 0.242 20 I C 2.691 178.858 176.117 0.083 0.000 1.091 20 I CA 1.479 62.809 61.300 0.049 0.000 1.368 20 I CB -0.317 37.683 38.000 0.000 0.000 1.058 20 I HN 0.231 nan 8.210 nan 0.000 0.410 21 S N 0.548 116.282 115.700 0.056 0.000 2.370 21 S HA -0.178 4.285 4.470 -0.013 0.000 0.226 21 S C 2.045 176.857 174.600 0.353 0.000 1.033 21 S CA 1.257 59.524 58.200 0.112 0.000 1.011 21 S CB -0.349 62.748 63.200 -0.172 0.000 0.852 21 S HN 0.370 nan 8.310 nan 0.000 0.457 22 R N 0.815 121.505 120.500 0.316 0.000 2.073 22 R HA 0.076 4.409 4.340 -0.013 0.000 0.234 22 R C 2.577 179.047 176.300 0.284 0.000 1.134 22 R CA 0.887 57.203 56.100 0.361 0.000 0.952 22 R CB -0.194 30.253 30.300 0.245 0.000 0.850 22 R HN 0.179 nan 8.270 nan 0.000 0.433 23 R N 0.807 121.428 120.500 0.201 0.000 2.096 23 R HA -0.074 4.258 4.340 -0.013 0.000 0.235 23 R C 2.268 178.667 176.300 0.165 0.000 1.127 23 R CA 1.196 57.392 56.100 0.159 0.000 0.968 23 R CB -0.475 29.897 30.300 0.120 0.000 0.861 23 R HN 0.296 nan 8.270 nan 0.000 0.440 24 L N -1.223 120.111 121.223 0.186 0.000 2.072 24 L HA -0.139 4.193 4.340 -0.013 0.000 0.205 24 L C 2.503 179.487 176.870 0.189 0.000 1.079 24 L CA 1.256 56.194 54.840 0.163 0.000 0.752 24 L CB -0.575 41.571 42.059 0.145 0.000 0.906 24 L HN 0.251 nan 8.230 nan 0.000 0.436 25 H N 0.522 119.699 119.070 0.178 0.000 2.290 25 H HA -0.211 4.338 4.556 -0.013 0.000 0.298 25 H C 1.618 176.993 175.328 0.079 0.000 1.087 25 H CA 2.145 58.276 56.048 0.137 0.000 1.291 25 H CB 0.063 29.915 29.762 0.150 0.000 1.369 25 H HN 0.200 nan 8.280 nan 0.000 0.492 26 D N -0.041 120.474 120.400 0.193 0.000 2.351 26 D HA -0.054 4.578 4.640 -0.013 0.000 0.216 26 D C 1.678 177.994 176.300 0.028 0.000 0.968 26 D CA 0.984 55.040 54.000 0.094 0.000 0.899 26 D CB -0.274 40.611 40.800 0.142 0.000 0.907 26 D HN 0.602 nan 8.370 nan 0.000 0.514 27 A N -0.598 122.244 122.820 0.036 0.000 2.195 27 A HA 0.471 4.783 4.320 -0.013 0.000 0.210 27 A C 1.766 179.344 177.584 -0.011 0.000 1.165 27 A CA 0.943 52.996 52.037 0.027 0.000 0.806 27 A CB 0.303 19.335 19.000 0.055 0.000 0.847 27 A HN 0.238 nan 8.150 nan 0.000 0.482 28 G N -1.773 106.993 108.800 -0.058 0.000 2.198 28 G HA2 -0.123 3.830 3.960 -0.013 0.000 0.156 28 G HA3 -0.123 3.830 3.960 -0.013 0.000 0.156 28 G C 0.061 174.925 174.900 -0.060 0.000 1.012 28 G CA -0.069 44.980 45.100 -0.086 0.000 0.692 28 G HN 0.243 nan 8.290 nan 0.000 0.492 29 M N 1.479 121.067 119.600 -0.020 0.000 2.216 29 M HA 0.591 5.064 4.480 -0.013 0.000 0.356 29 M C 0.859 177.211 176.300 0.087 0.000 1.205 29 M CA -0.125 55.199 55.300 0.040 0.000 1.122 29 M CB 1.496 34.139 32.600 0.072 0.000 1.571 29 M HN 0.385 nan 8.290 nan 0.000 0.464 30 A N 3.455 126.359 122.820 0.140 0.000 2.488 30 A HA 0.468 4.780 4.320 -0.013 0.000 0.249 30 A C -0.348 177.390 177.584 0.257 0.000 1.083 30 A CA -0.350 51.856 52.037 0.282 0.000 0.768 30 A CB 0.077 19.321 19.000 0.408 0.000 1.017 30 A HN 0.654 nan 8.150 nan 0.000 0.496 31 V N 2.152 122.296 119.914 0.385 0.000 2.483 31 V HA 0.643 4.755 4.120 -0.013 0.000 0.297 31 V C 0.415 176.721 176.094 0.353 0.000 1.027 31 V CA -0.165 62.327 62.300 0.321 0.000 0.855 31 V CB 1.303 33.443 31.823 0.528 0.000 0.995 31 V HN 1.226 nan 8.190 nan 0.000 0.424 32 A N 4.506 127.357 122.820 0.052 0.000 2.320 32 A HA 0.988 5.301 4.320 -0.013 0.000 0.334 32 A C -0.493 177.257 177.584 0.275 0.000 1.147 32 A CA -0.584 51.608 52.037 0.258 0.000 0.820 32 A CB 1.864 20.849 19.000 -0.024 0.000 1.218 32 A HN 1.533 nan 8.150 nan 0.000 0.482 33 V N -0.382 119.743 119.914 0.352 0.000 2.876 33 V HA 0.906 5.019 4.120 -0.013 0.000 0.312 33 V C -0.188 176.029 176.094 0.204 0.000 1.085 33 V CA -0.075 62.260 62.300 0.057 0.000 0.945 33 V CB 1.254 32.979 31.823 -0.162 0.000 1.017 33 V HN 1.482 nan 8.190 nan 0.000 0.428 34 S N 2.330 118.002 115.700 -0.046 0.000 2.607 34 S HA 0.976 5.439 4.470 -0.013 0.000 0.303 34 S C -0.672 173.900 174.600 -0.047 0.000 1.086 34 S CA -0.039 58.188 58.200 0.045 0.000 0.995 34 S CB 1.640 64.799 63.200 -0.067 0.000 1.084 34 S HN 2.075 nan 8.310 nan 0.000 0.507 35 H N -1.315 117.721 119.070 -0.057 0.000 2.967 35 H HA 0.656 5.204 4.556 -0.012 0.000 0.318 35 H C -0.862 174.419 175.328 -0.078 0.000 1.375 35 H CA -0.357 55.609 56.048 -0.137 0.000 1.132 35 H CB 0.886 30.519 29.762 -0.216 0.000 1.848 35 H HN 0.650 nan 8.280 nan 0.000 0.524 36 S N -1.177 114.544 115.700 0.034 0.000 2.558 36 S HA 0.599 5.062 4.470 -0.013 0.000 0.238 36 S C -0.258 174.430 174.600 0.145 0.000 1.183 36 S CA 0.007 58.241 58.200 0.056 0.000 1.185 36 S CB -0.449 62.742 63.200 -0.014 0.000 1.003 36 S HN 1.033 nan 8.310 nan 0.000 0.478 37 E N 0.637 121.009 120.200 0.286 0.000 2.222 37 E HA 0.790 5.132 4.350 -0.013 0.000 0.267 37 E C 0.091 176.698 176.600 0.012 0.000 0.963 37 E CA -0.749 55.653 56.400 0.003 0.000 0.837 37 E CB 0.402 29.919 29.700 -0.306 0.000 1.183 37 E HN 1.015 nan 8.360 nan 0.000 0.403 38 R N 0.728 121.241 120.500 0.023 0.000 2.643 38 R HA 0.196 4.529 4.340 -0.013 0.000 0.270 38 R C 1.007 177.314 176.300 0.010 0.000 1.061 38 R CA 0.424 56.548 56.100 0.039 0.000 1.107 38 R CB -0.657 29.674 30.300 0.052 0.000 0.999 38 R HN 0.823 nan 8.270 nan 0.000 0.460 39 N N 0.772 119.484 118.700 0.020 0.000 2.132 39 N HA -0.212 4.520 4.740 -0.013 0.000 0.191 39 N C 1.039 176.561 175.510 0.021 0.000 1.015 39 N CA 2.222 55.276 53.050 0.007 0.000 0.864 39 N CB 0.150 38.651 38.487 0.024 0.000 1.006 39 N HN 0.806 nan 8.380 nan 0.000 0.430 40 D N -0.758 119.667 120.400 0.041 0.000 2.120 40 D HA -0.247 4.386 4.640 -0.013 0.000 0.191 40 D C 1.707 178.065 176.300 0.096 0.000 0.994 40 D CA 1.351 55.382 54.000 0.052 0.000 0.838 40 D CB -0.637 40.194 40.800 0.050 0.000 0.976 40 D HN 0.445 nan 8.370 nan 0.000 0.447 41 H N 1.335 120.399 119.070 -0.010 0.000 2.319 41 H HA -0.111 4.437 4.556 -0.012 0.000 0.297 41 H C 2.228 177.561 175.328 0.008 0.000 1.097 41 H CA 1.214 57.265 56.048 0.004 0.000 1.285 41 H CB -0.468 29.284 29.762 -0.018 0.000 1.368 41 H HN -0.049 nan 8.280 nan 0.000 0.495 42 V N 0.554 120.513 119.914 0.075 0.000 2.295 42 V HA -0.244 3.868 4.120 -0.013 0.000 0.246 42 V C 2.967 179.132 176.094 0.118 0.000 1.049 42 V CA 2.164 64.434 62.300 -0.050 0.000 1.024 42 V CB -1.024 30.605 31.823 -0.323 0.000 0.648 42 V HN 0.632 nan 8.190 nan 0.000 0.447 43 S N -0.035 115.708 115.700 0.072 0.000 2.383 43 S HA -0.215 4.247 4.470 -0.013 0.000 0.227 43 S C 1.955 176.586 174.600 0.051 0.000 1.026 43 S CA 2.064 60.300 58.200 0.059 0.000 0.981 43 S CB -0.671 62.543 63.200 0.023 0.000 0.818 43 S HN 0.618 nan 8.310 nan 0.000 0.472 44 T N 0.242 114.827 114.554 0.053 0.000 2.746 44 T HA -0.089 4.253 4.350 -0.013 0.000 0.267 44 T C 1.149 175.838 174.700 -0.018 0.000 1.039 44 T CA 1.337 63.405 62.100 -0.053 0.000 1.142 44 T CB -0.590 68.263 68.868 -0.024 0.000 0.866 44 T HN 0.714 nan 8.240 nan 0.000 0.444 45 W N 1.607 122.940 121.300 0.054 0.000 2.355 45 W HA -0.091 4.563 4.660 -0.011 0.000 0.309 45 W C 1.676 178.255 176.519 0.099 0.000 1.206 45 W CA 0.486 57.909 57.345 0.131 0.000 1.284 45 W CB -0.527 29.026 29.460 0.154 0.000 1.145 45 W HN 0.021 nan 8.180 nan 0.000 0.502 46 L N 0.700 122.107 121.223 0.307 0.000 2.129 46 L HA -0.273 4.060 4.340 -0.013 0.000 0.212 46 L C 2.938 179.779 176.870 -0.048 0.000 1.087 46 L CA 2.942 57.883 54.840 0.167 0.000 0.757 46 L CB -1.986 40.198 42.059 0.207 0.000 0.896 46 L HN 0.326 nan 8.230 nan 0.000 0.434 47 M N -1.856 117.674 119.600 -0.116 0.000 2.098 47 M HA -0.155 4.318 4.480 -0.013 0.000 0.262 47 M C 2.407 178.599 176.300 -0.181 0.000 1.072 47 M CA 2.035 57.231 55.300 -0.173 0.000 1.133 47 M CB -1.927 30.524 32.600 -0.247 0.000 1.344 47 M HN 0.407 nan 8.290 nan 0.000 0.414 48 H N 0.232 119.222 119.070 -0.133 0.000 2.390 48 H HA -0.147 4.401 4.556 -0.013 0.000 0.298 48 H C 2.193 177.384 175.328 -0.228 0.000 1.106 48 H CA 1.404 57.351 56.048 -0.169 0.000 1.297 48 H CB 0.158 29.811 29.762 -0.183 0.000 1.375 48 H HN 0.605 nan 8.280 nan 0.000 0.509 49 E N 0.315 120.377 120.200 -0.230 0.000 2.106 49 E HA -0.131 4.211 4.350 -0.013 0.000 0.192 49 E C 2.722 179.197 176.600 -0.208 0.000 0.984 49 E CA 1.159 57.398 56.400 -0.268 0.000 0.806 49 E CB -0.188 29.314 29.700 -0.330 0.000 0.750 49 E HN 0.635 nan 8.360 nan 0.000 0.458 50 R N 1.436 121.838 120.500 -0.163 0.000 2.148 50 R HA -0.069 4.263 4.340 -0.013 0.000 0.223 50 R C 1.681 177.925 176.300 -0.094 0.000 1.088 50 R CA 1.452 57.471 56.100 -0.134 0.000 0.985 50 R CB -0.979 29.265 30.300 -0.094 0.000 0.880 50 R HN 0.057 nan 8.270 nan 0.000 0.451 51 D N 0.202 120.560 120.400 -0.069 0.000 2.310 51 D HA 0.023 4.655 4.640 -0.013 0.000 0.212 51 D C 1.651 177.925 176.300 -0.042 0.000 0.965 51 D CA 1.450 55.429 54.000 -0.035 0.000 0.879 51 D CB 0.168 40.974 40.800 0.011 0.000 0.921 51 D HN 0.535 nan 8.370 nan 0.000 0.510 52 A N -0.711 122.067 122.820 -0.070 0.000 2.348 52 A HA 0.484 4.797 4.320 -0.013 0.000 0.224 52 A C 1.550 179.092 177.584 -0.070 0.000 1.227 52 A CA 0.744 52.742 52.037 -0.064 0.000 0.885 52 A CB 0.285 19.241 19.000 -0.073 0.000 0.933 52 A HN 0.167 nan 8.150 nan 0.000 0.506 53 G N -0.347 108.398 108.800 -0.091 0.000 2.140 53 G HA2 -0.185 3.767 3.960 -0.013 0.000 0.211 53 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.211 53 G C -0.081 174.744 174.900 -0.124 0.000 1.013 53 G CA -0.042 45.016 45.100 -0.071 0.000 0.705 53 G HN 0.536 nan 8.290 nan 0.000 0.508 54 R N 0.070 120.379 120.500 -0.318 0.000 2.476 54 R HA 0.430 4.762 4.340 -0.013 0.000 0.305 54 R C -1.497 174.390 176.300 -0.689 0.000 0.965 54 R CA -0.858 54.782 56.100 -0.766 0.000 0.867 54 R CB 1.504 31.128 30.300 -1.127 0.000 1.176 54 R HN 0.195 nan 8.270 nan 0.000 0.447 55 D N 2.972 123.069 120.400 -0.505 0.000 2.380 55 D HA 0.224 4.856 4.640 -0.013 0.000 0.230 55 D C -0.942 175.174 176.300 -0.306 0.000 1.154 55 D CA -0.119 53.711 54.000 -0.284 0.000 0.859 55 D CB 0.404 41.163 40.800 -0.068 0.000 1.045 55 D HN 0.148 nan 8.370 nan 0.000 0.495 56 F N 2.023 122.048 119.950 0.126 0.000 2.483 56 F HA 0.482 5.002 4.527 -0.012 0.000 0.329 56 F C 0.752 176.720 175.800 0.279 0.000 1.064 56 F CA -0.932 57.228 58.000 0.268 0.000 0.986 56 F CB 1.298 40.524 39.000 0.377 0.000 1.218 56 F HN -0.023 nan 8.300 nan 0.000 0.484 57 K N 1.348 122.110 120.400 0.604 0.000 2.182 57 K HA 0.812 5.124 4.320 -0.013 0.000 0.262 57 K C -0.824 176.014 176.600 0.396 0.000 0.957 57 K CA -0.856 55.685 56.287 0.423 0.000 0.842 57 K CB 1.990 34.780 32.500 0.484 0.000 1.099 57 K HN 0.697 nan 8.250 nan 0.000 0.438 58 A N 2.692 125.565 122.820 0.089 0.000 2.330 58 A HA 0.750 5.063 4.320 -0.013 0.000 0.329 58 A C -1.519 175.961 177.584 -0.175 0.000 1.135 58 A CA -0.598 51.529 52.037 0.149 0.000 0.817 58 A CB 0.602 19.697 19.000 0.157 0.000 1.269 58 A HN 0.683 nan 8.150 nan 0.000 0.469 59 Y N -0.323 120.140 120.300 0.271 0.000 2.441 59 Y HA 0.536 5.079 4.550 -0.013 0.000 0.334 59 Y C 0.434 176.185 175.900 -0.247 0.000 1.061 59 Y CA -0.360 57.806 58.100 0.110 0.000 1.032 59 Y CB 2.000 40.544 38.460 0.140 0.000 1.266 59 Y HN 0.933 nan 8.280 nan 0.000 0.441 60 A N 2.224 124.921 122.820 -0.205 0.000 2.425 60 A HA 0.694 5.007 4.320 -0.013 0.000 0.249 60 A C -0.684 176.813 177.584 -0.146 0.000 1.084 60 A CA -0.288 51.481 52.037 -0.446 0.000 0.781 60 A CB 0.772 19.655 19.000 -0.195 0.000 1.019 60 A HN 0.693 nan 8.150 nan 0.000 0.490 61 V N 1.511 121.328 119.914 -0.161 0.000 3.167 61 V HA 0.461 4.574 4.120 -0.013 0.000 0.293 61 V C -1.999 174.060 176.094 -0.058 0.000 1.379 61 V CA -0.650 61.618 62.300 -0.054 0.000 1.019 61 V CB 2.432 34.269 31.823 0.024 0.000 1.115 61 V HN 1.029 nan 8.190 nan 0.000 0.442 62 D N 3.315 123.697 120.400 -0.031 0.000 2.472 62 D HA 0.296 4.928 4.640 -0.013 0.000 0.234 62 D C 1.019 177.311 176.300 -0.013 0.000 1.088 62 D CA 0.262 54.249 54.000 -0.021 0.000 0.882 62 D CB 1.637 42.432 40.800 -0.009 0.000 1.037 62 D HN 0.568 nan 8.370 nan 0.000 0.520 63 V N 2.540 122.445 119.914 -0.016 0.000 2.688 63 V HA -0.103 4.010 4.120 -0.013 0.000 0.256 63 V C 1.756 177.851 176.094 0.002 0.000 1.084 63 V CA 1.743 64.037 62.300 -0.010 0.000 1.103 63 V CB -1.001 30.808 31.823 -0.023 0.000 0.688 63 V HN 0.479 nan 8.190 nan 0.000 0.480 64 A N 0.112 122.935 122.820 0.004 0.000 2.235 64 A HA 0.148 4.460 4.320 -0.013 0.000 0.208 64 A C 0.810 178.424 177.584 0.049 0.000 1.172 64 A CA 0.902 52.951 52.037 0.020 0.000 0.786 64 A CB -0.675 18.329 19.000 0.008 0.000 0.804 64 A HN 0.741 nan 8.150 nan 0.000 0.479 65 D N -2.109 118.321 120.400 0.050 0.000 2.542 65 D HA 0.423 5.055 4.640 -0.013 0.000 0.252 65 D C 0.346 176.699 176.300 0.089 0.000 1.222 65 D CA -0.660 53.386 54.000 0.076 0.000 0.895 65 D CB 0.447 41.273 40.800 0.043 0.000 1.207 65 D HN 0.061 nan 8.370 nan 0.000 0.558 66 F N 3.023 122.997 119.950 0.039 0.000 2.095 66 F HA -0.131 4.389 4.527 -0.012 0.000 0.298 66 F C 1.745 177.548 175.800 0.005 0.000 1.104 66 F CA 1.643 59.669 58.000 0.044 0.000 1.232 66 F CB 0.304 39.363 39.000 0.099 0.000 0.987 66 F HN 0.425 nan 8.300 nan 0.000 0.475 67 E N -0.217 120.090 120.200 0.178 0.000 2.077 67 E HA -0.193 4.150 4.350 -0.013 0.000 0.193 67 E C 2.455 179.030 176.600 -0.041 0.000 0.989 67 E CA 1.322 57.769 56.400 0.078 0.000 0.800 67 E CB -0.838 28.923 29.700 0.102 0.000 0.746 67 E HN 0.328 nan 8.360 nan 0.000 0.452 68 S N -0.570 115.113 115.700 -0.028 0.000 2.374 68 S HA -0.217 4.245 4.470 -0.013 0.000 0.227 68 S C 2.048 176.589 174.600 -0.098 0.000 1.037 68 S CA 1.502 59.675 58.200 -0.044 0.000 1.024 68 S CB -0.560 62.627 63.200 -0.021 0.000 0.861 68 S HN 0.456 nan 8.310 nan 0.000 0.456 69 C N 0.970 120.170 119.300 -0.168 0.000 2.435 69 C HA 0.068 4.521 4.460 -0.013 0.000 0.279 69 C C 2.603 177.396 174.990 -0.329 0.000 1.321 69 C CA 0.910 59.793 59.018 -0.225 0.000 1.752 69 C CB -1.410 26.145 27.740 -0.309 0.000 1.959 69 C HN 0.776 nan 8.230 nan 0.000 0.500 70 E N 0.594 120.564 120.200 -0.383 0.000 2.106 70 E HA -0.156 4.186 4.350 -0.013 0.000 0.192 70 E C 2.408 178.877 176.600 -0.218 0.000 0.984 70 E CA 0.984 57.173 56.400 -0.352 0.000 0.806 70 E CB -0.023 29.515 29.700 -0.269 0.000 0.750 70 E HN 0.529 nan 8.360 nan 0.000 0.458 71 R N -0.194 120.221 120.500 -0.141 0.000 2.075 71 R HA -0.102 4.230 4.340 -0.013 0.000 0.232 71 R C 2.736 178.990 176.300 -0.078 0.000 1.126 71 R CA 1.249 57.302 56.100 -0.079 0.000 0.963 71 R CB -0.710 29.567 30.300 -0.038 0.000 0.858 71 R HN 0.358 nan 8.270 nan 0.000 0.435 72 C N 0.506 119.752 119.300 -0.091 0.000 2.440 72 C HA 0.032 4.484 4.460 -0.013 0.000 0.278 72 C C 2.816 177.692 174.990 -0.189 0.000 1.295 72 C CA 0.933 59.912 59.018 -0.065 0.000 1.738 72 C CB -0.817 26.914 27.740 -0.015 0.000 1.987 72 C HN 0.527 nan 8.230 nan 0.000 0.492 73 A N 0.394 123.054 122.820 -0.266 0.000 1.929 73 A HA -0.076 4.236 4.320 -0.013 0.000 0.216 73 A C 2.040 179.474 177.584 -0.250 0.000 1.176 73 A CA 1.575 53.393 52.037 -0.366 0.000 0.628 73 A CB -0.661 17.892 19.000 -0.744 0.000 0.816 73 A HN 0.783 nan 8.150 nan 0.000 0.444 74 E N 0.242 120.332 120.200 -0.184 0.000 2.085 74 E HA -0.233 4.109 4.350 -0.013 0.000 0.194 74 E C 1.986 178.561 176.600 -0.041 0.000 0.994 74 E CA 1.537 57.878 56.400 -0.099 0.000 0.801 74 E CB -0.207 29.455 29.700 -0.064 0.000 0.743 74 E HN 0.599 nan 8.360 nan 0.000 0.453 75 K N 0.546 120.936 120.400 -0.018 0.000 2.026 75 K HA -0.125 4.187 4.320 -0.013 0.000 0.208 75 K C 2.241 178.887 176.600 0.077 0.000 1.048 75 K CA 1.180 57.530 56.287 0.105 0.000 0.929 75 K CB -0.191 32.465 32.500 0.260 0.000 0.713 75 K HN -0.041 nan 8.250 nan 0.000 0.439 76 V N 1.774 121.532 119.914 -0.260 0.000 2.332 76 V HA -0.247 3.866 4.120 -0.013 0.000 0.248 76 V C 2.193 178.310 176.094 0.039 0.000 1.055 76 V CA 1.662 63.720 62.300 -0.403 0.000 1.038 76 V CB -0.340 31.016 31.823 -0.778 0.000 0.651 76 V HN 0.290 nan 8.190 nan 0.000 0.450 77 L N -0.458 120.766 121.223 0.001 0.000 2.109 77 L HA -0.065 4.268 4.340 -0.013 0.000 0.207 77 L C 2.694 179.615 176.870 0.086 0.000 1.086 77 L CA 1.262 56.138 54.840 0.061 0.000 0.760 77 L CB -0.704 41.363 42.059 0.013 0.000 0.910 77 L HN 0.353 nan 8.230 nan 0.000 0.437 78 A N 0.051 122.912 122.820 0.068 0.000 1.908 78 A HA -0.249 4.063 4.320 -0.013 0.000 0.218 78 A C 1.848 179.482 177.584 0.083 0.000 1.181 78 A CA 2.189 54.266 52.037 0.066 0.000 0.627 78 A CB -0.506 18.530 19.000 0.059 0.000 0.818 78 A HN 0.338 nan 8.150 nan 0.000 0.445 79 D N -1.144 119.340 120.400 0.139 0.000 2.085 79 D HA -0.038 4.594 4.640 -0.013 0.000 0.199 79 D C 1.255 177.555 176.300 0.001 0.000 0.981 79 D CA 1.291 55.330 54.000 0.065 0.000 0.834 79 D CB -0.313 40.574 40.800 0.146 0.000 0.992 79 D HN 0.471 nan 8.370 nan 0.000 0.457 80 F N -0.937 119.046 119.950 0.056 0.000 2.749 80 F HA 0.313 4.833 4.527 -0.012 0.000 0.300 80 F C 2.048 177.866 175.800 0.031 0.000 1.103 80 F CA 0.429 58.459 58.000 0.050 0.000 1.342 80 F CB 0.469 39.498 39.000 0.048 0.000 1.098 80 F HN 0.091 nan 8.300 nan 0.000 0.586 81 G N 0.832 109.745 108.800 0.189 0.000 2.396 81 G HA2 -0.331 3.621 3.960 -0.013 0.000 0.242 81 G HA3 -0.331 3.621 3.960 -0.013 0.000 0.242 81 G C 0.464 175.426 174.900 0.104 0.000 1.069 81 G CA 0.758 45.926 45.100 0.114 0.000 0.633 81 G HN 0.514 nan 8.290 nan 0.000 0.517 82 K N -2.007 118.467 120.400 0.123 0.000 2.617 82 K HA 0.727 5.039 4.320 -0.013 0.000 0.293 82 K C -1.654 174.974 176.600 0.047 0.000 1.034 82 K CA -0.915 55.425 56.287 0.088 0.000 0.884 82 K CB 1.877 34.425 32.500 0.079 0.000 1.541 82 K HN 0.463 nan 8.250 nan 0.000 0.409 83 V N 1.996 121.933 119.914 0.038 0.000 2.419 83 V HA 0.149 4.262 4.120 -0.013 0.000 0.287 83 V C -0.383 175.716 176.094 0.008 0.000 1.017 83 V CA -0.527 61.734 62.300 -0.064 0.000 0.844 83 V CB 1.278 32.932 31.823 -0.281 0.000 1.011 83 V HN 0.868 nan 8.190 nan 0.000 0.429 84 D N 2.654 123.080 120.400 0.043 0.000 2.271 84 D HA 0.064 4.696 4.640 -0.013 0.000 0.206 84 D C 0.313 176.691 176.300 0.130 0.000 0.967 84 D CA 1.149 55.246 54.000 0.162 0.000 0.867 84 D CB 1.396 42.332 40.800 0.225 0.000 0.960 84 D HN 0.336 nan 8.370 nan 0.000 0.509 85 V N 1.919 121.853 119.914 0.034 0.000 2.569 85 V HA 0.273 4.386 4.120 -0.013 0.000 0.301 85 V C -0.952 175.100 176.094 -0.070 0.000 1.044 85 V CA -0.874 61.428 62.300 0.003 0.000 0.874 85 V CB 2.591 34.435 31.823 0.035 0.000 1.002 85 V HN -0.053 nan 8.190 nan 0.000 0.424 86 L N 6.724 127.903 121.223 -0.073 0.000 2.356 86 L HA 0.706 5.039 4.340 -0.013 0.000 0.277 86 L C -1.016 175.803 176.870 -0.084 0.000 0.996 86 L CA -0.088 54.690 54.840 -0.104 0.000 0.822 86 L CB 1.572 43.589 42.059 -0.070 0.000 1.256 86 L HN 0.454 nan 8.230 nan 0.000 0.413 87 I N 4.490 124.976 120.570 -0.140 0.000 2.405 87 I HA 0.287 4.450 4.170 -0.013 0.000 0.280 87 I C -0.271 175.754 176.117 -0.154 0.000 1.027 87 I CA -0.305 60.923 61.300 -0.119 0.000 1.161 87 I CB 0.777 38.705 38.000 -0.121 0.000 1.300 87 I HN 0.672 nan 8.210 nan 0.000 0.463 88 N N 4.528 123.174 118.700 -0.091 0.000 2.508 88 N HA 0.048 4.780 4.740 -0.013 0.000 0.253 88 N C 1.051 176.505 175.510 -0.093 0.000 1.145 88 N CA -0.051 52.941 53.050 -0.096 0.000 0.973 88 N CB 0.366 38.821 38.487 -0.054 0.000 1.305 88 N HN 0.503 nan 8.380 nan 0.000 0.506 89 N N 1.916 120.540 118.700 -0.127 0.000 2.463 89 N HA 0.112 4.845 4.740 -0.013 0.000 0.183 89 N C 0.175 175.633 175.510 -0.087 0.000 1.064 89 N CA -0.143 52.848 53.050 -0.098 0.000 0.879 89 N CB 0.319 38.736 38.487 -0.117 0.000 1.148 89 N HN 0.419 nan 8.380 nan 0.000 0.451 90 A N -0.319 122.432 122.820 -0.115 0.000 2.586 90 A HA 0.480 4.792 4.320 -0.013 0.000 0.231 90 A C 0.668 178.224 177.584 -0.047 0.000 1.055 90 A CA 0.836 52.819 52.037 -0.090 0.000 0.756 90 A CB -0.617 18.322 19.000 -0.103 0.000 0.988 90 A HN 0.545 nan 8.150 nan 0.000 0.509 91 G N -0.153 108.633 108.800 -0.024 0.000 2.387 91 G HA2 0.580 4.532 3.960 -0.013 0.000 0.294 91 G HA3 0.580 4.532 3.960 -0.013 0.000 0.294 91 G C -0.862 174.056 174.900 0.030 0.000 1.509 91 G CA -0.127 44.986 45.100 0.022 0.000 0.806 91 G HN 1.730 nan 8.290 nan 0.000 0.546 92 I N -2.563 118.044 120.570 0.061 0.000 3.352 92 I HA 0.957 5.119 4.170 -0.013 0.000 0.316 92 I C -0.374 175.746 176.117 0.004 0.000 1.214 92 I CA -1.116 60.192 61.300 0.014 0.000 0.934 92 I CB 2.128 40.124 38.000 -0.005 0.000 1.310 92 I HN 0.855 nan 8.210 nan 0.000 0.475 93 T N -0.389 114.113 114.554 -0.086 0.000 2.903 93 T HA 0.657 4.999 4.350 -0.013 0.000 0.299 93 T C -0.592 174.069 174.700 -0.065 0.000 1.093 93 T CA -0.896 61.118 62.100 -0.142 0.000 1.002 93 T CB 2.196 70.870 68.868 -0.322 0.000 1.127 93 T HN 0.746 nan 8.240 nan 0.000 0.488 94 R N 2.080 122.559 120.500 -0.035 0.000 2.687 94 R HA 0.248 4.580 4.340 -0.013 0.000 0.264 94 R C -1.445 174.864 176.300 0.015 0.000 1.715 94 R CA -0.601 55.495 56.100 -0.007 0.000 1.633 94 R CB 0.583 30.889 30.300 0.010 0.000 1.353 94 R HN 0.708 nan 8.270 nan 0.000 0.653 95 D N 1.719 122.120 120.400 0.002 0.000 2.443 95 D HA 0.384 5.016 4.640 -0.013 0.000 0.239 95 D C 0.179 176.512 176.300 0.054 0.000 1.136 95 D CA 0.617 54.637 54.000 0.034 0.000 0.879 95 D CB 1.224 42.039 40.800 0.025 0.000 1.195 95 D HN 0.490 nan 8.370 nan 0.000 0.443 96 A N 0.954 123.820 122.820 0.077 0.000 2.605 96 A HA 0.550 4.862 4.320 -0.013 0.000 0.294 96 A C -0.044 177.584 177.584 0.074 0.000 1.062 96 A CA -0.880 51.202 52.037 0.074 0.000 0.682 96 A CB 0.739 19.769 19.000 0.050 0.000 1.278 96 A HN 0.492 nan 8.150 nan 0.000 0.410 97 T N -0.872 113.723 114.554 0.068 0.000 2.937 97 T HA 0.239 4.582 4.350 -0.013 0.000 0.316 97 T C 0.922 175.649 174.700 0.046 0.000 1.079 97 T CA 0.715 62.816 62.100 0.001 0.000 1.131 97 T CB -0.018 68.873 68.868 0.038 0.000 1.000 97 T HN 1.076 nan 8.240 nan 0.000 0.549 98 F N 2.161 122.055 119.950 -0.093 0.000 2.126 98 F HA -0.082 4.431 4.527 -0.024 0.000 0.299 98 F C 2.392 178.173 175.800 -0.032 0.000 1.096 98 F CA 1.953 59.927 58.000 -0.044 0.000 1.255 98 F CB -0.528 38.434 39.000 -0.064 0.000 0.997 98 F HN 0.623 nan 8.300 nan 0.000 0.479 99 M N 0.558 120.190 119.600 0.053 0.000 2.106 99 M HA -0.266 4.207 4.480 -0.013 0.000 0.259 99 M C 1.938 178.182 176.300 -0.094 0.000 1.068 99 M CA 2.028 57.314 55.300 -0.024 0.000 1.100 99 M CB -0.379 32.242 32.600 0.035 0.000 1.351 99 M HN 0.036 nan 8.290 nan 0.000 0.404 100 K N -1.232 119.136 120.400 -0.054 0.000 2.262 100 K HA 0.101 4.413 4.320 -0.013 0.000 0.200 100 K C 0.738 177.299 176.600 -0.066 0.000 1.049 100 K CA -0.052 56.208 56.287 -0.044 0.000 0.979 100 K CB -0.091 32.411 32.500 0.003 0.000 0.773 100 K HN 0.340 nan 8.250 nan 0.000 0.474 101 M N 2.665 122.217 119.600 -0.081 0.000 2.245 101 M HA -0.072 4.401 4.480 -0.013 0.000 0.335 101 M C 0.127 176.374 176.300 -0.089 0.000 1.155 101 M CA 0.655 55.923 55.300 -0.053 0.000 1.055 101 M CB 0.518 33.107 32.600 -0.019 0.000 1.670 101 M HN 0.137 nan 8.290 nan 0.000 0.447 102 T N 2.013 116.554 114.554 -0.023 0.000 2.927 102 T HA 0.533 4.875 4.350 -0.013 0.000 0.281 102 T C 1.131 175.845 174.700 0.024 0.000 0.998 102 T CA -0.281 61.805 62.100 -0.023 0.000 1.019 102 T CB 1.439 70.306 68.868 -0.001 0.000 1.061 102 T HN 0.793 nan 8.240 nan 0.000 0.518 103 K N 0.716 121.122 120.400 0.009 0.000 2.103 103 K HA 0.036 4.348 4.320 -0.013 0.000 0.207 103 K C 2.499 179.180 176.600 0.135 0.000 1.048 103 K CA 2.096 58.420 56.287 0.062 0.000 0.930 103 K CB -1.775 30.735 32.500 0.017 0.000 0.716 103 K HN 0.881 nan 8.250 nan 0.000 0.444 104 G N 1.174 110.022 108.800 0.081 0.000 2.402 104 G HA2 -0.261 3.692 3.960 -0.013 0.000 0.216 104 G HA3 -0.261 3.692 3.960 -0.013 0.000 0.216 104 G C 1.501 176.452 174.900 0.084 0.000 1.162 104 G CA 0.975 46.120 45.100 0.074 0.000 0.777 104 G HN 0.556 nan 8.290 nan 0.000 0.539 105 D N -0.278 120.173 120.400 0.085 0.000 2.126 105 D HA -0.152 4.481 4.640 -0.013 0.000 0.190 105 D C 1.859 178.229 176.300 0.118 0.000 1.001 105 D CA 0.859 54.910 54.000 0.086 0.000 0.841 105 D CB -0.425 40.426 40.800 0.085 0.000 0.949 105 D HN 0.486 nan 8.370 nan 0.000 0.446 106 W N 1.829 123.130 121.300 0.002 0.000 2.354 106 W HA -0.181 4.474 4.660 -0.008 0.000 0.315 106 W C 1.386 177.917 176.519 0.021 0.000 1.206 106 W CA 1.346 58.702 57.345 0.018 0.000 1.290 106 W CB -0.155 29.310 29.460 0.008 0.000 1.152 106 W HN -0.065 nan 8.180 nan 0.000 0.489 107 D N 0.300 120.804 120.400 0.172 0.000 2.144 107 D HA -0.101 4.531 4.640 -0.013 0.000 0.200 107 D C 2.343 178.628 176.300 -0.025 0.000 0.978 107 D CA 1.879 55.927 54.000 0.080 0.000 0.833 107 D CB -0.769 40.111 40.800 0.132 0.000 0.961 107 D HN 0.158 nan 8.370 nan 0.000 0.470 108 A N 0.598 123.414 122.820 -0.008 0.000 1.902 108 A HA -0.131 4.181 4.320 -0.013 0.000 0.217 108 A C 2.523 180.072 177.584 -0.057 0.000 1.181 108 A CA 1.231 53.256 52.037 -0.019 0.000 0.623 108 A CB -0.739 18.261 19.000 -0.001 0.000 0.818 108 A HN 0.138 nan 8.150 nan 0.000 0.443 109 V N -0.066 119.790 119.914 -0.095 0.000 2.295 109 V HA -0.276 3.836 4.120 -0.013 0.000 0.246 109 V C 2.710 178.689 176.094 -0.192 0.000 1.049 109 V CA 2.030 64.259 62.300 -0.117 0.000 1.024 109 V CB -0.673 31.078 31.823 -0.121 0.000 0.648 109 V HN 0.486 nan 8.190 nan 0.000 0.447 110 M N -0.258 119.142 119.600 -0.333 0.000 2.086 110 M HA -0.096 4.377 4.480 -0.013 0.000 0.261 110 M C 2.288 178.497 176.300 -0.151 0.000 1.067 110 M CA 1.671 56.787 55.300 -0.308 0.000 1.116 110 M CB -1.351 31.007 32.600 -0.404 0.000 1.348 110 M HN 0.274 nan 8.290 nan 0.000 0.407 111 R N -0.537 119.904 120.500 -0.098 0.000 2.148 111 R HA -0.022 4.310 4.340 -0.013 0.000 0.227 111 R C 2.023 178.301 176.300 -0.037 0.000 1.103 111 R CA 1.469 57.543 56.100 -0.043 0.000 0.983 111 R CB -1.451 28.842 30.300 -0.012 0.000 0.874 111 R HN 0.433 nan 8.270 nan 0.000 0.451 112 T N 0.880 115.404 114.554 -0.050 0.000 2.837 112 T HA -0.007 4.335 4.350 -0.013 0.000 0.248 112 T C 1.125 175.794 174.700 -0.052 0.000 1.033 112 T CA 0.978 63.056 62.100 -0.038 0.000 1.150 112 T CB -0.106 68.745 68.868 -0.028 0.000 0.865 112 T HN 0.095 nan 8.240 nan 0.000 0.425 113 D N 0.831 121.191 120.400 -0.068 0.000 2.137 113 D HA 0.057 4.690 4.640 -0.013 0.000 0.202 113 D C 1.855 178.085 176.300 -0.116 0.000 0.970 113 D CA 0.454 54.406 54.000 -0.080 0.000 0.837 113 D CB -0.184 40.567 40.800 -0.080 0.000 0.981 113 D HN 0.110 nan 8.370 nan 0.000 0.475 114 L N 0.642 121.789 121.223 -0.128 0.000 2.200 114 L HA 0.081 4.413 4.340 -0.013 0.000 0.200 114 L C 1.010 177.803 176.870 -0.128 0.000 1.072 114 L CA 1.475 56.233 54.840 -0.137 0.000 0.787 114 L CB -0.490 41.491 42.059 -0.130 0.000 0.957 114 L HN -0.242 nan 8.230 nan 0.000 0.459 115 D N 0.454 120.806 120.400 -0.080 0.000 2.221 115 D HA -0.156 4.476 4.640 -0.013 0.000 0.204 115 D C 2.210 178.508 176.300 -0.004 0.000 0.982 115 D CA 1.272 55.258 54.000 -0.024 0.000 0.857 115 D CB -0.162 40.643 40.800 0.009 0.000 0.934 115 D HN 0.463 nan 8.370 nan 0.000 0.475 116 A N 0.985 123.774 122.820 -0.052 0.000 1.948 116 A HA -0.236 4.077 4.320 -0.013 0.000 0.220 116 A C 2.112 179.623 177.584 -0.122 0.000 1.177 116 A CA 1.427 53.429 52.037 -0.057 0.000 0.636 116 A CB -0.428 18.530 19.000 -0.071 0.000 0.815 116 A HN 0.096 nan 8.150 nan 0.000 0.449 117 M N -1.822 117.612 119.600 -0.276 0.000 2.089 117 M HA -0.181 4.291 4.480 -0.013 0.000 0.257 117 M C 2.117 178.151 176.300 -0.444 0.000 1.071 117 M CA 1.711 56.627 55.300 -0.641 0.000 1.096 117 M CB -1.518 30.279 32.600 -1.338 0.000 1.330 117 M HN 0.576 nan 8.290 nan 0.000 0.403 118 F N 1.351 121.111 119.950 -0.316 0.000 2.094 118 F HA -0.100 4.427 4.527 0.000 0.000 0.291 118 F C 2.123 177.966 175.800 0.072 0.000 1.109 118 F CA 1.323 59.303 58.000 -0.032 0.000 1.221 118 F CB -0.408 38.612 39.000 0.033 0.000 1.014 118 F HN 0.159 nan 8.300 nan 0.000 0.473 119 N N 0.578 119.414 118.700 0.228 0.000 2.061 119 N HA -0.183 4.550 4.740 -0.013 0.000 0.193 119 N C 1.925 177.325 175.510 -0.183 0.000 1.030 119 N CA 2.016 55.121 53.050 0.092 0.000 0.856 119 N CB -0.826 37.728 38.487 0.112 0.000 1.023 119 N HN 0.263 nan 8.380 nan 0.000 0.424 120 V N 0.433 120.303 119.914 -0.073 0.000 2.331 120 V HA -0.092 4.020 4.120 -0.013 0.000 0.242 120 V C 2.141 178.261 176.094 0.044 0.000 1.034 120 V CA 1.731 64.039 62.300 0.013 0.000 1.027 120 V CB -1.014 30.889 31.823 0.133 0.000 0.667 120 V HN 0.291 nan 8.190 nan 0.000 0.457 121 T N -0.289 114.298 114.554 0.054 0.000 2.833 121 T HA -0.166 4.176 4.350 -0.013 0.000 0.269 121 T C 1.963 176.656 174.700 -0.012 0.000 1.054 121 T CA 0.967 63.142 62.100 0.125 0.000 1.135 121 T CB -0.245 68.753 68.868 0.217 0.000 0.869 121 T HN 0.218 nan 8.240 nan 0.000 0.466 122 K N 1.292 121.579 120.400 -0.188 0.000 2.160 122 K HA -0.097 4.215 4.320 -0.013 0.000 0.206 122 K C 2.341 178.771 176.600 -0.283 0.000 1.047 122 K CA 1.120 57.244 56.287 -0.272 0.000 0.930 122 K CB -0.248 31.993 32.500 -0.431 0.000 0.720 122 K HN 0.460 nan 8.250 nan 0.000 0.450 123 Q N -1.059 118.468 119.800 -0.455 0.000 2.311 123 Q HA -0.015 4.318 4.340 -0.013 0.000 0.203 123 Q C 1.579 177.083 176.000 -0.826 0.000 0.954 123 Q CA 0.979 56.338 55.803 -0.740 0.000 0.885 123 Q CB 0.027 28.116 28.738 -1.081 0.000 0.963 123 Q HN 0.369 nan 8.270 nan 0.000 0.471 124 F N -1.291 118.597 119.950 -0.104 0.000 2.752 124 F HA 0.165 4.684 4.527 -0.013 0.000 0.310 124 F C 1.741 177.515 175.800 -0.044 0.000 1.097 124 F CA -0.631 57.325 58.000 -0.075 0.000 1.238 124 F CB -0.135 38.831 39.000 -0.058 0.000 1.061 124 F HN -0.079 nan 8.300 nan 0.000 0.591 125 I N 1.458 122.077 120.570 0.083 0.000 2.208 125 I HA -0.266 3.896 4.170 -0.013 0.000 0.245 125 I C 2.415 178.547 176.117 0.026 0.000 1.097 125 I CA 1.593 62.924 61.300 0.051 0.000 1.363 125 I CB -0.583 37.433 38.000 0.027 0.000 1.051 125 I HN 0.063 nan 8.210 nan 0.000 0.413 126 A N 0.064 122.886 122.820 0.003 0.000 1.933 126 A HA -0.076 4.237 4.320 -0.013 0.000 0.218 126 A C 2.429 180.025 177.584 0.019 0.000 1.175 126 A CA 1.643 53.681 52.037 0.001 0.000 0.628 126 A CB -1.683 17.307 19.000 -0.016 0.000 0.814 126 A HN 0.511 nan 8.150 nan 0.000 0.444 127 G N -0.542 108.280 108.800 0.037 0.000 2.433 127 G HA2 -0.234 3.719 3.960 -0.013 0.000 0.216 127 G HA3 -0.234 3.719 3.960 -0.013 0.000 0.216 127 G C 1.644 176.582 174.900 0.063 0.000 1.186 127 G CA 1.216 46.349 45.100 0.055 0.000 0.779 127 G HN 0.460 nan 8.290 nan 0.000 0.543 128 M N -0.071 119.569 119.600 0.067 0.000 2.149 128 M HA -0.077 4.395 4.480 -0.013 0.000 0.261 128 M C 2.656 178.980 176.300 0.039 0.000 1.064 128 M CA 0.929 56.264 55.300 0.057 0.000 1.102 128 M CB -0.298 32.316 32.600 0.023 0.000 1.369 128 M HN 0.118 nan 8.290 nan 0.000 0.408 129 V N 0.440 120.368 119.914 0.024 0.000 2.358 129 V HA -0.225 3.888 4.120 -0.013 0.000 0.246 129 V C 2.870 178.979 176.094 0.024 0.000 1.047 129 V CA 2.441 64.749 62.300 0.013 0.000 1.035 129 V CB -1.257 30.568 31.823 0.004 0.000 0.658 129 V HN 0.641 nan 8.190 nan 0.000 0.452 130 E N -0.028 120.190 120.200 0.029 0.000 2.106 130 E HA -0.215 4.127 4.350 -0.013 0.000 0.192 130 E C 2.177 178.800 176.600 0.040 0.000 0.984 130 E CA 1.300 57.717 56.400 0.029 0.000 0.806 130 E CB -0.488 29.227 29.700 0.025 0.000 0.750 130 E HN 0.642 nan 8.360 nan 0.000 0.458 131 R N -1.847 118.687 120.500 0.056 0.000 2.275 131 R HA 0.196 4.528 4.340 -0.013 0.000 0.199 131 R C 1.603 177.961 176.300 0.096 0.000 0.989 131 R CA 0.728 56.873 56.100 0.074 0.000 1.016 131 R CB -0.052 30.305 30.300 0.095 0.000 0.918 131 R HN 0.410 nan 8.270 nan 0.000 0.473 132 R N 0.549 121.099 120.500 0.084 0.000 3.336 132 R HA -0.219 4.113 4.340 -0.013 0.000 0.260 132 R C -0.677 175.724 176.300 0.168 0.000 1.032 132 R CA 1.581 57.733 56.100 0.087 0.000 0.693 132 R CB -3.172 27.170 30.300 0.070 0.000 1.134 132 R HN 0.407 nan 8.270 nan 0.000 0.433 133 F N -1.546 118.405 119.950 0.002 0.000 2.652 133 F HA 0.573 5.093 4.527 -0.012 0.000 0.320 133 F C 0.221 176.021 175.800 -0.001 0.000 1.115 133 F CA 0.098 58.098 58.000 -0.001 0.000 1.053 133 F CB 1.360 40.359 39.000 -0.001 0.000 1.297 133 F HN 0.773 nan 8.300 nan 0.000 0.471 134 G N 4.518 112.746 108.800 -0.952 0.000 2.646 134 G HA2 0.672 4.624 3.960 -0.013 0.000 0.291 134 G HA3 0.672 4.624 3.960 -0.013 0.000 0.291 134 G C -2.324 172.170 174.900 -0.677 0.000 1.445 134 G CA -1.102 43.644 45.100 -0.590 0.000 0.814 134 G HN 0.538 nan 8.290 nan 0.000 0.495 135 R N 0.264 120.572 120.500 -0.320 0.000 2.538 135 R HA 0.492 4.824 4.340 -0.013 0.000 0.292 135 R C -1.195 175.045 176.300 -0.099 0.000 1.008 135 R CA -0.643 55.332 56.100 -0.208 0.000 0.896 135 R CB 2.026 32.247 30.300 -0.131 0.000 1.187 135 R HN 0.510 nan 8.270 nan 0.000 0.440 136 I N 2.731 123.258 120.570 -0.072 0.000 2.418 136 I HA 0.382 4.544 4.170 -0.013 0.000 0.287 136 I C -0.341 175.775 176.117 -0.002 0.000 1.008 136 I CA -1.136 60.154 61.300 -0.016 0.000 1.104 136 I CB 2.306 40.320 38.000 0.023 0.000 1.264 136 I HN 0.079 nan 8.210 nan 0.000 0.438 137 V N 5.642 125.557 119.914 0.002 0.000 2.409 137 V HA 0.335 4.447 4.120 -0.013 0.000 0.291 137 V C -0.274 175.833 176.094 0.021 0.000 1.020 137 V CA -0.669 61.639 62.300 0.013 0.000 0.848 137 V CB 1.680 33.504 31.823 0.001 0.000 0.990 137 V HN 0.707 nan 8.190 nan 0.000 0.430 138 N N 4.314 123.043 118.700 0.049 0.000 2.424 138 N HA 0.546 5.278 4.740 -0.013 0.000 0.271 138 N C -0.948 174.574 175.510 0.021 0.000 0.985 138 N CA -0.706 52.373 53.050 0.048 0.000 0.921 138 N CB 1.903 40.462 38.487 0.119 0.000 1.149 138 N HN 0.487 nan 8.380 nan 0.000 0.492 139 I N 2.380 122.944 120.570 -0.009 0.000 2.322 139 I HA 0.185 4.347 4.170 -0.013 0.000 0.292 139 I C 1.269 177.367 176.117 -0.032 0.000 1.060 139 I CA 0.320 61.611 61.300 -0.015 0.000 1.309 139 I CB 0.505 38.496 38.000 -0.016 0.000 1.415 139 I HN 0.601 nan 8.210 nan 0.000 0.492 140 G N 3.631 112.408 108.800 -0.038 0.000 2.783 140 G HA2 0.574 4.527 3.960 -0.013 0.000 0.182 140 G HA3 0.574 4.527 3.960 -0.013 0.000 0.182 140 G C -0.634 174.217 174.900 -0.081 0.000 1.516 140 G CA -0.199 44.854 45.100 -0.079 0.000 1.079 140 G HN 0.545 nan 8.290 nan 0.000 0.573 141 S N -2.802 112.837 115.700 -0.101 0.000 2.548 141 S HA 0.193 4.656 4.470 -0.013 0.000 0.278 141 S C 0.619 175.163 174.600 -0.092 0.000 1.150 141 S CA 0.083 58.249 58.200 -0.056 0.000 0.907 141 S CB 1.426 64.617 63.200 -0.015 0.000 1.108 141 S HN 1.013 nan 8.310 nan 0.000 0.459 142 V N 4.423 124.279 119.914 -0.098 0.000 2.428 142 V HA -0.206 3.907 4.120 -0.013 0.000 0.255 142 V C 1.818 177.817 176.094 -0.157 0.000 1.080 142 V CA 2.778 64.989 62.300 -0.149 0.000 1.083 142 V CB -0.705 31.009 31.823 -0.181 0.000 0.665 142 V HN 0.870 nan 8.190 nan 0.000 0.461 143 N N 0.483 119.140 118.700 -0.071 0.000 2.396 143 N HA -0.043 4.690 4.740 -0.013 0.000 0.180 143 N C 1.715 177.188 175.510 -0.063 0.000 1.028 143 N CA 1.222 54.266 53.050 -0.010 0.000 0.893 143 N CB -0.670 37.917 38.487 0.167 0.000 0.967 143 N HN 0.606 nan 8.380 nan 0.000 0.440 144 G N 0.200 108.927 108.800 -0.121 0.000 2.446 144 G HA2 -0.218 3.734 3.960 -0.013 0.000 0.217 144 G HA3 -0.218 3.734 3.960 -0.013 0.000 0.217 144 G C 1.719 176.527 174.900 -0.154 0.000 1.168 144 G CA 1.017 46.032 45.100 -0.141 0.000 0.771 144 G HN 0.307 nan 8.290 nan 0.000 0.551 145 S N 0.668 116.225 115.700 -0.238 0.000 2.355 145 S HA -0.082 4.380 4.470 -0.013 0.000 0.222 145 S C 2.208 176.545 174.600 -0.438 0.000 1.031 145 S CA 1.457 59.425 58.200 -0.386 0.000 0.993 145 S CB -0.159 62.654 63.200 -0.646 0.000 0.859 145 S HN 0.702 nan 8.310 nan 0.000 0.453 146 R N 1.240 121.507 120.500 -0.389 0.000 2.362 146 R HA 0.450 4.782 4.340 -0.013 0.000 0.227 146 R C 0.864 177.134 176.300 -0.049 0.000 0.905 146 R CA 0.335 56.320 56.100 -0.190 0.000 1.067 146 R CB -0.371 29.872 30.300 -0.094 0.000 1.078 146 R HN 0.238 nan 8.270 nan 0.000 0.516 147 G N 0.539 109.312 108.800 -0.045 0.000 2.797 147 G HA2 0.065 4.018 3.960 -0.013 0.000 0.686 147 G HA3 0.065 4.018 3.960 -0.013 0.000 0.686 147 G C -0.582 174.354 174.900 0.061 0.000 1.452 147 G CA -0.378 44.730 45.100 0.013 0.000 0.986 147 G HN 0.616 nan 8.290 nan 0.000 0.595 148 A N 1.757 124.638 122.820 0.103 0.000 2.398 148 A HA 0.752 5.064 4.320 -0.013 0.000 0.301 148 A C -0.243 177.457 177.584 0.192 0.000 1.041 148 A CA -0.343 51.794 52.037 0.167 0.000 0.711 148 A CB 1.189 20.306 19.000 0.195 0.000 1.240 148 A HN 1.932 nan 8.150 nan 0.000 0.420 149 F N 2.392 122.392 119.950 0.083 0.000 2.642 149 F HA 0.319 4.841 4.527 -0.008 0.000 0.371 149 F C 1.573 177.425 175.800 0.087 0.000 1.120 149 F CA 2.277 60.325 58.000 0.079 0.000 1.331 149 F CB 0.656 39.695 39.000 0.066 0.000 1.044 149 F HN 1.404 nan 8.300 nan 0.000 0.594 150 G N 3.671 112.463 108.800 -0.014 0.000 2.220 150 G HA2 -0.338 3.614 3.960 -0.013 0.000 0.269 150 G HA3 -0.338 3.614 3.960 -0.013 0.000 0.269 150 G C 0.334 175.299 174.900 0.110 0.000 0.977 150 G CA 0.533 45.704 45.100 0.119 0.000 0.634 150 G HN 0.672 nan 8.290 nan 0.000 0.539 151 Q N -0.372 119.499 119.800 0.119 0.000 2.462 151 Q HA 0.675 5.008 4.340 -0.013 0.000 0.395 151 Q C 1.724 177.821 176.000 0.163 0.000 0.911 151 Q CA 0.199 56.094 55.803 0.153 0.000 1.112 151 Q CB 1.039 29.898 28.738 0.202 0.000 1.350 151 Q HN 0.521 nan 8.270 nan 0.000 0.407 152 A N 1.738 124.669 122.820 0.184 0.000 1.933 152 A HA -0.260 4.052 4.320 -0.013 0.000 0.218 152 A C 1.910 179.654 177.584 0.266 0.000 1.175 152 A CA 2.076 54.262 52.037 0.248 0.000 0.628 152 A CB -0.310 18.926 19.000 0.394 0.000 0.814 152 A HN 0.595 nan 8.150 nan 0.000 0.444 153 N N -0.922 117.896 118.700 0.196 0.000 2.039 153 N HA -0.227 4.505 4.740 -0.013 0.000 0.193 153 N C 1.665 177.079 175.510 -0.159 0.000 1.044 153 N CA 2.024 54.950 53.050 -0.206 0.000 0.847 153 N CB -1.021 37.349 38.487 -0.196 0.000 1.030 153 N HN 0.535 nan 8.380 nan 0.000 0.422 154 Y N 0.951 121.182 120.300 -0.116 0.000 2.200 154 Y HA 0.112 4.654 4.550 -0.014 0.000 0.290 154 Y C 2.581 178.439 175.900 -0.069 0.000 1.137 154 Y CA 1.548 59.592 58.100 -0.095 0.000 1.163 154 Y CB -0.630 37.807 38.460 -0.038 0.000 0.988 154 Y HN 0.186 nan 8.280 nan 0.000 0.518 155 A N -0.630 122.199 122.820 0.014 0.000 1.908 155 A HA -0.214 4.098 4.320 -0.013 0.000 0.218 155 A C 2.407 179.928 177.584 -0.104 0.000 1.181 155 A CA 2.235 54.239 52.037 -0.055 0.000 0.627 155 A CB -1.160 17.856 19.000 0.027 0.000 0.818 155 A HN 0.501 nan 8.150 nan 0.000 0.445 156 S N -0.156 115.497 115.700 -0.080 0.000 2.355 156 S HA 0.009 4.472 4.470 -0.013 0.000 0.222 156 S C 2.356 176.876 174.600 -0.133 0.000 1.031 156 S CA 1.130 59.290 58.200 -0.065 0.000 0.993 156 S CB -0.577 62.620 63.200 -0.006 0.000 0.859 156 S HN 0.820 nan 8.310 nan 0.000 0.453 157 A N 2.553 125.236 122.820 -0.229 0.000 1.859 157 A HA -0.184 4.128 4.320 -0.013 0.000 0.217 157 A C 2.096 179.542 177.584 -0.229 0.000 1.198 157 A CA 1.519 53.413 52.037 -0.238 0.000 0.629 157 A CB -0.503 18.328 19.000 -0.281 0.000 0.830 157 A HN 0.259 nan 8.150 nan 0.000 0.446 158 K N -0.161 120.035 120.400 -0.341 0.000 2.057 158 K HA -0.052 4.261 4.320 -0.013 0.000 0.207 158 K C 2.258 178.767 176.600 -0.151 0.000 1.049 158 K CA 1.383 57.485 56.287 -0.308 0.000 0.931 158 K CB -0.951 31.258 32.500 -0.485 0.000 0.714 158 K HN 0.482 nan 8.250 nan 0.000 0.440 159 A N 1.091 123.840 122.820 -0.118 0.000 1.902 159 A HA -0.075 4.237 4.320 -0.013 0.000 0.217 159 A C 2.517 180.103 177.584 0.004 0.000 1.181 159 A CA 2.057 54.069 52.037 -0.042 0.000 0.623 159 A CB -1.163 17.819 19.000 -0.031 0.000 0.818 159 A HN 0.377 nan 8.150 nan 0.000 0.443 160 G N 0.043 108.832 108.800 -0.020 0.000 2.442 160 G HA2 -0.231 3.722 3.960 -0.013 0.000 0.219 160 G HA3 -0.231 3.722 3.960 -0.013 0.000 0.219 160 G C 1.474 176.404 174.900 0.050 0.000 1.141 160 G CA 1.161 46.267 45.100 0.011 0.000 0.763 160 G HN 0.501 nan 8.290 nan 0.000 0.554 161 I N -0.269 120.316 120.570 0.026 0.000 2.361 161 I HA -0.159 4.004 4.170 -0.013 0.000 0.251 161 I C 2.446 178.675 176.117 0.188 0.000 1.133 161 I CA 1.068 62.415 61.300 0.078 0.000 1.413 161 I CB -0.179 37.828 38.000 0.011 0.000 1.073 161 I HN 0.163 nan 8.210 nan 0.000 0.424 162 H N 0.796 119.889 119.070 0.038 0.000 2.428 162 H HA -0.011 4.537 4.556 -0.013 0.000 0.296 162 H C 2.162 177.518 175.328 0.048 0.000 1.062 162 H CA 1.181 57.252 56.048 0.038 0.000 1.350 162 H CB -0.395 29.370 29.762 0.005 0.000 1.403 162 H HN 0.224 nan 8.280 nan 0.000 0.533 163 G N -0.302 108.511 108.800 0.023 0.000 2.446 163 G HA2 -0.320 3.633 3.960 -0.013 0.000 0.217 163 G HA3 -0.320 3.633 3.960 -0.013 0.000 0.217 163 G C 1.705 176.601 174.900 -0.006 0.000 1.168 163 G CA 0.821 45.907 45.100 -0.023 0.000 0.771 163 G HN 0.484 nan 8.290 nan 0.000 0.551 164 F N 1.846 121.764 119.950 -0.054 0.000 2.134 164 F HA -0.053 4.465 4.527 -0.014 0.000 0.299 164 F C 2.883 178.649 175.800 -0.057 0.000 1.097 164 F CA 2.055 60.036 58.000 -0.030 0.000 1.264 164 F CB -0.488 38.516 39.000 0.007 0.000 1.001 164 F HN 0.103 nan 8.300 nan 0.000 0.479 165 T N 0.791 115.348 114.554 0.004 0.000 2.652 165 T HA -0.223 4.120 4.350 -0.013 0.000 0.267 165 T C 1.939 176.486 174.700 -0.255 0.000 1.039 165 T CA 2.009 64.052 62.100 -0.096 0.000 1.153 165 T CB -0.236 68.667 68.868 0.059 0.000 0.863 165 T HN 0.244 nan 8.240 nan 0.000 0.428 166 K N 0.375 120.565 120.400 -0.351 0.000 2.026 166 K HA -0.084 4.228 4.320 -0.013 0.000 0.208 166 K C 2.624 179.081 176.600 -0.237 0.000 1.048 166 K CA 1.607 57.709 56.287 -0.309 0.000 0.929 166 K CB -0.449 31.837 32.500 -0.356 0.000 0.713 166 K HN 0.244 nan 8.250 nan 0.000 0.439 167 T N 1.877 116.284 114.554 -0.245 0.000 2.674 167 T HA -0.140 4.202 4.350 -0.013 0.000 0.265 167 T C 1.745 176.284 174.700 -0.270 0.000 1.039 167 T CA 1.117 63.084 62.100 -0.222 0.000 1.150 167 T CB -0.225 68.522 68.868 -0.202 0.000 0.864 167 T HN 0.048 nan 8.240 nan 0.000 0.427 168 L N 1.004 121.972 121.223 -0.426 0.000 2.201 168 L HA 0.185 4.517 4.340 -0.013 0.000 0.212 168 L C 2.527 179.249 176.870 -0.247 0.000 1.105 168 L CA 1.269 55.873 54.840 -0.394 0.000 0.775 168 L CB -0.923 40.752 42.059 -0.640 0.000 0.913 168 L HN 0.224 nan 8.230 nan 0.000 0.440 169 A N -0.522 122.164 122.820 -0.224 0.000 1.877 169 A HA -0.189 4.123 4.320 -0.013 0.000 0.216 169 A C 2.236 179.735 177.584 -0.141 0.000 1.186 169 A CA 1.935 53.875 52.037 -0.160 0.000 0.620 169 A CB -0.852 18.062 19.000 -0.144 0.000 0.822 169 A HN 0.433 nan 8.150 nan 0.000 0.443 170 L N -0.636 120.502 121.223 -0.143 0.000 2.013 170 L HA -0.255 4.077 4.340 -0.013 0.000 0.212 170 L C 2.590 179.400 176.870 -0.099 0.000 1.073 170 L CA 1.970 56.742 54.840 -0.113 0.000 0.753 170 L CB -0.604 41.392 42.059 -0.105 0.000 0.890 170 L HN 0.488 nan 8.230 nan 0.000 0.432 171 E N -0.991 119.142 120.200 -0.112 0.000 2.285 171 E HA -0.131 4.212 4.350 -0.013 0.000 0.194 171 E C 1.810 178.365 176.600 -0.075 0.000 0.997 171 E CA 1.514 57.863 56.400 -0.086 0.000 0.845 171 E CB 0.065 29.713 29.700 -0.087 0.000 0.782 171 E HN 0.594 nan 8.360 nan 0.000 0.491 172 T N -2.804 111.696 114.554 -0.090 0.000 3.054 172 T HA 0.361 4.703 4.350 -0.013 0.000 0.255 172 T C 1.820 176.475 174.700 -0.075 0.000 1.035 172 T CA 0.274 62.328 62.100 -0.077 0.000 0.941 172 T CB 0.563 69.377 68.868 -0.090 0.000 1.026 172 T HN 0.072 nan 8.240 nan 0.000 0.533 173 A N 1.757 124.530 122.820 -0.080 0.000 2.076 173 A HA 0.128 4.441 4.320 -0.013 0.000 0.220 173 A C 2.502 180.056 177.584 -0.050 0.000 1.160 173 A CA 1.861 53.852 52.037 -0.077 0.000 0.653 173 A CB -1.046 17.902 19.000 -0.086 0.000 0.801 173 A HN 0.713 nan 8.150 nan 0.000 0.455 174 K N -0.741 119.636 120.400 -0.038 0.000 2.400 174 K HA 0.129 4.442 4.320 -0.013 0.000 0.194 174 K C 1.473 178.066 176.600 -0.011 0.000 1.033 174 K CA 0.555 56.831 56.287 -0.018 0.000 1.021 174 K CB -0.157 32.335 32.500 -0.014 0.000 0.808 174 K HN 0.327 nan 8.250 nan 0.000 0.505 175 R N -0.227 120.260 120.500 -0.023 0.000 2.515 175 R HA 0.197 4.529 4.340 -0.013 0.000 0.294 175 R C 0.802 177.090 176.300 -0.020 0.000 1.021 175 R CA 0.054 56.146 56.100 -0.013 0.000 1.081 175 R CB -0.517 29.773 30.300 -0.016 0.000 1.263 175 R HN 0.609 nan 8.270 nan 0.000 0.557 176 G N 1.316 110.099 108.800 -0.028 0.000 2.160 176 G HA2 -0.277 3.676 3.960 -0.013 0.000 0.251 176 G HA3 -0.277 3.676 3.960 -0.013 0.000 0.251 176 G C 0.100 174.895 174.900 -0.175 0.000 1.008 176 G CA 0.112 45.188 45.100 -0.040 0.000 0.724 176 G HN 0.339 nan 8.290 nan 0.000 0.514 177 I N 1.155 121.622 120.570 -0.172 0.000 2.441 177 I HA 0.548 4.710 4.170 -0.013 0.000 0.295 177 I C 0.735 176.738 176.117 -0.189 0.000 0.994 177 I CA -0.455 60.701 61.300 -0.240 0.000 1.144 177 I CB 2.145 40.044 38.000 -0.167 0.000 1.314 177 I HN 0.236 nan 8.210 nan 0.000 0.445 178 T N 2.790 117.219 114.554 -0.208 0.000 2.925 178 T HA 0.779 5.121 4.350 -0.013 0.000 0.285 178 T C -0.567 174.062 174.700 -0.117 0.000 1.021 178 T CA -0.720 61.293 62.100 -0.144 0.000 1.042 178 T CB 1.859 70.650 68.868 -0.129 0.000 1.037 178 T HN 0.236 nan 8.240 nan 0.000 0.481 179 V N 3.082 122.942 119.914 -0.090 0.000 2.577 179 V HA 0.598 4.710 4.120 -0.013 0.000 0.303 179 V C -0.783 175.300 176.094 -0.019 0.000 1.042 179 V CA -0.914 61.352 62.300 -0.057 0.000 0.872 179 V CB 1.595 33.366 31.823 -0.087 0.000 0.998 179 V HN 0.977 nan 8.190 nan 0.000 0.423 180 N N 1.536 120.249 118.700 0.022 0.000 2.357 180 N HA 0.550 5.282 4.740 -0.013 0.000 0.284 180 N C -0.912 174.654 175.510 0.093 0.000 1.236 180 N CA -0.568 52.521 53.050 0.064 0.000 0.774 180 N CB 2.611 41.122 38.487 0.041 0.000 1.534 180 N HN 0.576 nan 8.380 nan 0.000 0.478 181 T N 0.452 115.078 114.554 0.120 0.000 2.829 181 T HA 0.443 4.785 4.350 -0.013 0.000 0.282 181 T C -0.005 174.699 174.700 0.006 0.000 0.990 181 T CA -0.446 61.699 62.100 0.074 0.000 1.028 181 T CB 1.444 70.352 68.868 0.068 0.000 0.951 181 T HN 0.086 nan 8.240 nan 0.000 0.460 182 V N 2.933 122.849 119.914 0.003 0.000 2.417 182 V HA 0.419 4.531 4.120 -0.013 0.000 0.291 182 V C -0.019 176.062 176.094 -0.022 0.000 1.024 182 V CA -0.624 61.673 62.300 -0.004 0.000 0.861 182 V CB 1.866 33.698 31.823 0.015 0.000 0.985 182 V HN 0.971 nan 8.190 nan 0.000 0.436 183 S N 7.194 122.871 115.700 -0.037 0.000 2.426 183 S HA 0.434 4.897 4.470 -0.013 0.000 0.236 183 S C -2.599 171.980 174.600 -0.035 0.000 1.368 183 S CA -0.978 57.192 58.200 -0.051 0.000 1.154 183 S CB 0.947 64.094 63.200 -0.088 0.000 1.037 183 S HN 0.596 nan 8.310 nan 0.000 0.481 184 P HA 0.376 nan 4.420 nan 0.000 0.282 184 P C 0.574 177.851 177.300 -0.038 0.000 1.249 184 P CA -0.231 62.863 63.100 -0.010 0.000 0.806 184 P CB 0.730 32.441 31.700 0.018 0.000 0.984 185 G N 0.903 109.667 108.800 -0.059 0.000 2.504 185 G HA2 0.216 4.169 3.960 -0.013 0.000 0.257 185 G HA3 0.216 4.169 3.960 -0.013 0.000 0.257 185 G C -0.781 174.081 174.900 -0.064 0.000 1.451 185 G CA -0.328 44.674 45.100 -0.163 0.000 1.059 185 G HN 0.311 nan 8.290 nan 0.000 0.550 186 Y N -0.201 120.118 120.300 0.031 0.000 2.526 186 Y HA 0.367 4.909 4.550 -0.014 0.000 0.330 186 Y C 0.830 176.742 175.900 0.020 0.000 1.156 186 Y CA -0.200 57.914 58.100 0.024 0.000 1.419 186 Y CB 0.281 38.752 38.460 0.019 0.000 1.250 186 Y HN 0.040 nan 8.280 nan 0.000 0.540 187 L N 2.244 123.584 121.223 0.195 0.000 2.319 187 L HA 0.683 5.015 4.340 -0.013 0.000 0.267 187 L C 0.088 177.000 176.870 0.071 0.000 1.011 187 L CA -1.573 53.331 54.840 0.106 0.000 0.818 187 L CB 1.711 43.820 42.059 0.084 0.000 1.316 187 L HN 0.635 nan 8.230 nan 0.000 0.432 188 A N 1.379 124.231 122.820 0.053 0.000 2.797 188 A HA 0.450 4.762 4.320 -0.013 0.000 0.296 188 A C 0.203 177.806 177.584 0.032 0.000 1.580 188 A CA -0.194 51.864 52.037 0.035 0.000 1.277 188 A CB -0.965 18.053 19.000 0.031 0.000 1.101 188 A HN 0.653 nan 8.150 nan 0.000 0.562 189 T N -1.349 113.221 114.554 0.026 0.000 2.863 189 T HA 0.606 4.948 4.350 -0.013 0.000 0.285 189 T C 1.142 175.851 174.700 0.015 0.000 1.009 189 T CA -0.116 61.999 62.100 0.025 0.000 0.989 189 T CB 1.774 70.656 68.868 0.024 0.000 1.004 189 T HN 0.856 nan 8.240 nan 0.000 0.455 190 A N 2.408 125.240 122.820 0.020 0.000 1.958 190 A HA 0.006 4.318 4.320 -0.013 0.000 0.221 190 A C 2.832 180.418 177.584 0.003 0.000 1.178 190 A CA 3.508 55.553 52.037 0.013 0.000 0.642 190 A CB -1.639 17.374 19.000 0.022 0.000 0.816 190 A HN 1.432 nan 8.150 nan 0.000 0.453 191 M N -1.149 118.452 119.600 0.002 0.000 2.471 191 M HA -0.210 4.262 4.480 -0.013 0.000 0.260 191 M C 2.383 178.667 176.300 -0.027 0.000 1.065 191 M CA 2.967 58.259 55.300 -0.013 0.000 1.075 191 M CB -2.098 30.493 32.600 -0.016 0.000 1.258 191 M HN 0.409 nan 8.290 nan 0.000 0.457 192 V N 0.761 120.657 119.914 -0.030 0.000 2.667 192 V HA -0.051 4.062 4.120 -0.013 0.000 0.252 192 V C 2.788 178.857 176.094 -0.040 0.000 1.065 192 V CA 2.014 64.282 62.300 -0.052 0.000 1.083 192 V CB -1.826 29.959 31.823 -0.063 0.000 0.692 192 V HN 0.909 nan 8.190 nan 0.000 0.468 193 E N 0.521 120.708 120.200 -0.021 0.000 2.472 193 E HA 0.189 4.531 4.350 -0.013 0.000 0.200 193 E C 1.256 177.844 176.600 -0.019 0.000 1.046 193 E CA 0.799 57.190 56.400 -0.016 0.000 0.871 193 E CB -0.494 29.203 29.700 -0.006 0.000 0.806 193 E HN 0.796 nan 8.360 nan 0.000 0.533 203 K N -0.223 120.163 120.400 -0.024 0.000 2.350 203 K HA 0.559 4.871 4.320 -0.013 0.000 0.196 203 K C 1.616 178.220 176.600 0.007 0.000 1.084 203 K CA 1.267 57.541 56.287 -0.020 0.000 0.967 203 K CB -0.294 32.180 32.500 -0.043 0.000 0.950 203 K HN 0.369 nan 8.250 nan 0.000 0.512 204 I N 1.243 121.810 120.570 -0.005 0.000 2.260 204 I HA 0.095 4.257 4.170 -0.013 0.000 0.237 204 I C 2.406 178.581 176.117 0.097 0.000 1.075 204 I CA 0.583 61.907 61.300 0.040 0.000 1.376 204 I CB -1.176 36.789 38.000 -0.059 0.000 1.107 204 I HN 0.122 nan 8.210 nan 0.000 0.420 205 L N 0.772 122.029 121.223 0.057 0.000 2.131 205 L HA -0.117 4.216 4.340 -0.013 0.000 0.210 205 L C -0.382 176.521 176.870 0.055 0.000 1.092 205 L CA 1.261 56.138 54.840 0.062 0.000 0.759 205 L CB -1.833 40.249 42.059 0.037 0.000 0.903 205 L HN 0.186 nan 8.230 nan 0.000 0.435 206 P HA -0.174 nan 4.420 nan 0.000 0.225 206 P C 1.282 178.610 177.300 0.047 0.000 1.148 206 P CA 1.117 64.239 63.100 0.036 0.000 0.779 206 P CB -0.008 31.707 31.700 0.026 0.000 0.780 207 Q N -0.917 118.926 119.800 0.071 0.000 2.297 207 Q HA 0.028 4.361 4.340 -0.013 0.000 0.204 207 Q C 0.553 176.590 176.000 0.062 0.000 0.962 207 Q CA 0.543 56.392 55.803 0.078 0.000 0.879 207 Q CB -0.077 28.738 28.738 0.128 0.000 0.947 207 Q HN 0.337 nan 8.270 nan 0.000 0.462 208 I N 1.445 122.054 120.570 0.066 0.000 2.312 208 I HA 0.126 4.288 4.170 -0.013 0.000 0.290 208 I C -1.915 174.223 176.117 0.034 0.000 1.008 208 I CA -2.213 59.118 61.300 0.051 0.000 1.226 208 I CB 1.458 39.499 38.000 0.069 0.000 1.371 208 I HN -0.185 nan 8.210 nan 0.000 0.468 209 P HA -0.152 nan 4.420 nan 0.000 0.217 209 P C 1.601 178.910 177.300 0.015 0.000 1.150 209 P CA 0.972 64.081 63.100 0.015 0.000 0.832 209 P CB 0.117 31.821 31.700 0.007 0.000 0.787 210 V N -4.264 115.660 119.914 0.017 0.000 3.305 210 V HA 0.231 4.344 4.120 -0.013 0.000 0.269 210 V C 1.569 177.675 176.094 0.020 0.000 1.157 210 V CA 0.844 63.154 62.300 0.016 0.000 1.157 210 V CB -1.767 30.066 31.823 0.016 0.000 0.772 210 V HN 0.308 nan 8.190 nan 0.000 0.498 211 G N 1.396 110.212 108.800 0.026 0.000 2.160 211 G HA2 -0.298 3.655 3.960 -0.013 0.000 0.251 211 G HA3 -0.298 3.655 3.960 -0.013 0.000 0.251 211 G C 0.159 175.077 174.900 0.029 0.000 1.008 211 G CA 0.627 45.744 45.100 0.027 0.000 0.724 211 G HN 1.103 nan 8.290 nan 0.000 0.514 212 R N -1.715 118.806 120.500 0.036 0.000 2.781 212 R HA 0.802 5.134 4.340 -0.013 0.000 0.269 212 R C -0.314 176.018 176.300 0.053 0.000 1.025 212 R CA -1.336 54.786 56.100 0.038 0.000 0.914 212 R CB 0.910 31.227 30.300 0.028 0.000 1.236 212 R HN 0.097 nan 8.270 nan 0.000 0.465 213 L N 1.183 122.440 121.223 0.055 0.000 2.417 213 L HA 0.444 4.777 4.340 -0.013 0.000 0.268 213 L C 0.993 177.898 176.870 0.059 0.000 1.158 213 L CA -0.330 54.553 54.840 0.073 0.000 0.819 213 L CB 0.960 43.056 42.059 0.062 0.000 1.112 213 L HN 0.914 nan 8.230 nan 0.000 0.458 214 G N 1.936 110.775 108.800 0.065 0.000 2.569 214 G HA2 0.299 4.252 3.960 -0.013 0.000 0.249 214 G HA3 0.299 4.252 3.960 -0.013 0.000 0.249 214 G C -0.287 174.641 174.900 0.047 0.000 1.216 214 G CA -0.590 44.539 45.100 0.049 0.000 0.845 214 G HN 0.569 nan 8.290 nan 0.000 0.568 215 R N 1.519 122.043 120.500 0.040 0.000 2.404 215 R HA 0.195 4.527 4.340 -0.013 0.000 0.291 215 R C -1.555 174.771 176.300 0.043 0.000 1.025 215 R CA -1.525 54.599 56.100 0.039 0.000 0.991 215 R CB 1.690 32.011 30.300 0.035 0.000 1.053 215 R HN 0.268 nan 8.270 nan 0.000 0.479 216 P HA -0.175 nan 4.420 nan 0.000 0.216 216 P C 0.542 177.871 177.300 0.048 0.000 1.150 216 P CA 1.201 64.329 63.100 0.046 0.000 0.837 216 P CB 0.212 31.941 31.700 0.048 0.000 0.786 217 D N -0.556 119.874 120.400 0.051 0.000 2.271 217 D HA -0.192 4.441 4.640 -0.013 0.000 0.207 217 D C 1.723 178.053 176.300 0.050 0.000 0.983 217 D CA 1.166 55.199 54.000 0.054 0.000 0.878 217 D CB -0.164 40.667 40.800 0.051 0.000 0.920 217 D HN 0.238 nan 8.370 nan 0.000 0.479 218 E N -0.821 119.405 120.200 0.044 0.000 2.033 218 E HA -0.086 4.257 4.350 -0.013 0.000 0.189 218 E C 2.351 178.977 176.600 0.043 0.000 0.979 218 E CA 0.751 57.174 56.400 0.039 0.000 0.802 218 E CB 0.140 29.859 29.700 0.032 0.000 0.763 218 E HN 0.128 nan 8.360 nan 0.000 0.449 219 V N 1.737 121.676 119.914 0.041 0.000 2.324 219 V HA -0.331 3.782 4.120 -0.013 0.000 0.250 219 V C 2.358 178.482 176.094 0.050 0.000 1.060 219 V CA 2.039 64.364 62.300 0.041 0.000 1.042 219 V CB -0.843 31.001 31.823 0.036 0.000 0.650 219 V HN 0.327 nan 8.190 nan 0.000 0.450 220 A N -0.215 122.637 122.820 0.053 0.000 1.930 220 A HA -0.018 4.294 4.320 -0.013 0.000 0.217 220 A C 2.437 180.067 177.584 0.077 0.000 1.175 220 A CA 1.864 53.938 52.037 0.062 0.000 0.627 220 A CB -0.708 18.333 19.000 0.067 0.000 0.815 220 A HN 0.584 nan 8.150 nan 0.000 0.443 221 A N -0.098 122.767 122.820 0.075 0.000 1.883 221 A HA -0.095 4.217 4.320 -0.013 0.000 0.217 221 A C 2.131 179.784 177.584 0.115 0.000 1.186 221 A CA 1.828 53.917 52.037 0.087 0.000 0.624 221 A CB -0.735 18.304 19.000 0.065 0.000 0.822 221 A HN 0.778 nan 8.150 nan 0.000 0.444 222 L N 0.007 121.289 121.223 0.098 0.000 2.013 222 L HA -0.164 4.168 4.340 -0.013 0.000 0.212 222 L C 2.222 179.190 176.870 0.164 0.000 1.073 222 L CA 2.071 56.988 54.840 0.129 0.000 0.753 222 L CB -0.505 41.605 42.059 0.085 0.000 0.890 222 L HN 0.438 nan 8.230 nan 0.000 0.432 223 I N -0.479 120.156 120.570 0.108 0.000 2.394 223 I HA -0.238 3.924 4.170 -0.013 0.000 0.251 223 I C 2.544 178.711 176.117 0.084 0.000 1.136 223 I CA 1.000 62.349 61.300 0.082 0.000 1.425 223 I CB -0.587 37.443 38.000 0.050 0.000 1.079 223 I HN 0.380 nan 8.210 nan 0.000 0.425 224 A N 0.668 123.552 122.820 0.107 0.000 1.898 224 A HA -0.244 4.068 4.320 -0.013 0.000 0.216 224 A C 2.215 179.872 177.584 0.123 0.000 1.181 224 A CA 1.335 53.436 52.037 0.105 0.000 0.620 224 A CB -0.894 18.176 19.000 0.116 0.000 0.819 224 A HN 0.445 nan 8.150 nan 0.000 0.442 225 F N 0.787 120.763 119.950 0.043 0.000 2.102 225 F HA -0.152 4.368 4.527 -0.013 0.000 0.298 225 F C 1.898 177.728 175.800 0.049 0.000 1.105 225 F CA 1.754 59.781 58.000 0.044 0.000 1.239 225 F CB -0.359 38.664 39.000 0.038 0.000 0.991 225 F HN 0.140 nan 8.300 nan 0.000 0.474 226 L N -0.646 120.519 121.223 -0.096 0.000 2.083 226 L HA -0.281 4.051 4.340 -0.013 0.000 0.209 226 L C 2.412 179.178 176.870 -0.173 0.000 1.083 226 L CA 1.282 56.019 54.840 -0.172 0.000 0.752 226 L CB -1.063 40.998 42.059 0.003 0.000 0.899 226 L HN 0.242 nan 8.230 nan 0.000 0.433 227 C N -0.431 118.819 119.300 -0.082 0.000 2.491 227 C HA 0.007 4.459 4.460 -0.013 0.000 0.277 227 C C 1.955 176.943 174.990 -0.004 0.000 1.455 227 C CA -0.054 58.947 59.018 -0.028 0.000 1.758 227 C CB -1.513 26.238 27.740 0.019 0.000 1.745 227 C HN 0.574 nan 8.230 nan 0.000 0.558 228 S N 0.914 116.548 115.700 -0.110 0.000 2.655 228 S HA 0.179 4.641 4.470 -0.013 0.000 0.265 228 S C 0.436 175.003 174.600 -0.055 0.000 1.240 228 S CA -0.109 58.046 58.200 -0.075 0.000 0.986 228 S CB 0.545 63.674 63.200 -0.119 0.000 0.985 228 S HN 0.304 nan 8.310 nan 0.000 0.562 229 D N 0.098 120.495 120.400 -0.005 0.000 2.363 229 D HA 0.081 4.713 4.640 -0.013 0.000 0.226 229 D C 0.270 176.566 176.300 -0.005 0.000 1.020 229 D CA 0.530 54.552 54.000 0.036 0.000 0.892 229 D CB -0.180 40.638 40.800 0.029 0.000 0.900 229 D HN 0.521 nan 8.370 nan 0.000 0.531 230 D N -0.246 120.106 120.400 -0.079 0.000 2.339 230 D HA 0.103 4.736 4.640 -0.013 0.000 0.217 230 D C 1.017 177.245 176.300 -0.121 0.000 1.050 230 D CA 0.142 54.125 54.000 -0.029 0.000 0.856 230 D CB 0.498 41.380 40.800 0.136 0.000 0.922 230 D HN 0.071 nan 8.370 nan 0.000 0.518 231 A N 0.259 122.899 122.820 -0.301 0.000 2.630 231 A HA 0.439 4.751 4.320 -0.013 0.000 0.290 231 A C 1.791 179.332 177.584 -0.071 0.000 1.267 231 A CA -0.111 51.754 52.037 -0.287 0.000 0.950 231 A CB 0.037 18.632 19.000 -0.675 0.000 1.144 231 A HN 0.121 nan 8.150 nan 0.000 0.527 232 G N -1.750 107.054 108.800 0.006 0.000 2.776 232 G HA2 0.051 4.003 3.960 -0.013 0.000 0.209 232 G HA3 0.051 4.003 3.960 -0.013 0.000 0.209 232 G C 0.636 175.618 174.900 0.136 0.000 1.145 232 G CA 0.660 45.787 45.100 0.045 0.000 0.791 232 G HN 0.473 nan 8.290 nan 0.000 0.530 233 F N 0.631 120.577 119.950 -0.008 0.000 2.682 233 F HA 0.386 4.906 4.527 -0.011 0.000 0.308 233 F C 0.318 176.128 175.800 0.016 0.000 1.093 233 F CA -0.667 57.338 58.000 0.008 0.000 1.244 233 F CB 1.037 40.052 39.000 0.026 0.000 1.052 233 F HN -0.138 nan 8.300 nan 0.000 0.573 234 V N 1.039 120.995 119.914 0.071 0.000 2.348 234 V HA 0.478 4.590 4.120 -0.013 0.000 0.270 234 V C 0.079 176.145 176.094 -0.047 0.000 1.037 234 V CA -0.055 62.256 62.300 0.019 0.000 0.872 234 V CB 0.878 32.752 31.823 0.087 0.000 1.002 234 V HN 0.168 nan 8.190 nan 0.000 0.464 235 T N 2.949 117.450 114.554 -0.089 0.000 2.942 235 T HA 0.567 4.909 4.350 -0.013 0.000 0.327 235 T C 0.544 175.198 174.700 -0.076 0.000 1.360 235 T CA 0.609 62.657 62.100 -0.087 0.000 1.055 235 T CB 1.400 70.194 68.868 -0.124 0.000 1.261 235 T HN 1.455 nan 8.240 nan 0.000 0.485 236 G N 1.549 110.318 108.800 -0.051 0.000 2.155 236 G HA2 0.037 3.989 3.960 -0.013 0.000 0.257 236 G HA3 0.037 3.989 3.960 -0.013 0.000 0.257 236 G C 0.319 175.262 174.900 0.071 0.000 0.983 236 G CA 0.405 45.475 45.100 -0.050 0.000 0.676 236 G HN 1.284 nan 8.290 nan 0.000 0.528 237 A N -0.567 122.321 122.820 0.113 0.000 2.282 237 A HA 0.695 5.007 4.320 -0.013 0.000 0.319 237 A C -0.182 177.496 177.584 0.156 0.000 1.121 237 A CA 0.241 52.363 52.037 0.142 0.000 0.836 237 A CB 1.087 20.124 19.000 0.061 0.000 1.146 237 A HN 0.498 nan 8.150 nan 0.000 0.494 238 D N 0.899 121.278 120.400 -0.035 0.000 2.441 238 D HA 0.486 5.118 4.640 -0.013 0.000 0.231 238 D C -1.281 174.959 176.300 -0.101 0.000 1.073 238 D CA -0.177 53.677 54.000 -0.243 0.000 0.850 238 D CB 0.426 40.849 40.800 -0.627 0.000 1.062 238 D HN 0.218 nan 8.370 nan 0.000 0.524 239 L N 3.115 124.311 121.223 -0.046 0.000 2.261 239 L HA 0.603 4.935 4.340 -0.013 0.000 0.289 239 L C 0.563 177.421 176.870 -0.020 0.000 1.059 239 L CA -0.508 54.327 54.840 -0.009 0.000 0.816 239 L CB 1.214 43.291 42.059 0.031 0.000 1.191 239 L HN 0.440 nan 8.230 nan 0.000 0.431 240 A N 4.835 127.646 122.820 -0.016 0.000 2.309 240 A HA 0.758 5.070 4.320 -0.013 0.000 0.298 240 A C -0.270 177.313 177.584 -0.002 0.000 1.165 240 A CA -0.317 51.713 52.037 -0.012 0.000 0.821 240 A CB 0.565 19.568 19.000 0.004 0.000 1.102 240 A HN 0.765 nan 8.150 nan 0.000 0.500 241 I N 2.973 123.541 120.570 -0.004 0.000 2.719 241 I HA 0.315 4.478 4.170 -0.013 0.000 0.275 241 I C -0.386 175.728 176.117 -0.004 0.000 1.228 241 I CA -0.322 60.980 61.300 0.002 0.000 1.035 241 I CB 0.686 38.693 38.000 0.011 0.000 1.286 241 I HN 0.679 nan 8.210 nan 0.000 0.531 242 N N 3.765 122.461 118.700 -0.006 0.000 2.240 242 N HA 0.278 5.011 4.740 -0.013 0.000 0.240 242 N C 0.876 176.380 175.510 -0.011 0.000 1.277 242 N CA 0.137 53.174 53.050 -0.021 0.000 0.873 242 N CB 1.005 39.472 38.487 -0.034 0.000 1.222 242 N HN 0.567 nan 8.380 nan 0.000 0.507 243 G N -0.380 108.421 108.800 0.002 0.000 2.166 243 G HA2 -0.081 3.872 3.960 -0.013 0.000 0.260 243 G HA3 -0.081 3.872 3.960 -0.013 0.000 0.260 243 G C 0.986 175.889 174.900 0.006 0.000 0.986 243 G CA 0.669 45.775 45.100 0.009 0.000 0.683 243 G HN 1.508 nan 8.290 nan 0.000 0.527 244 G N -1.198 107.603 108.800 0.001 0.000 2.175 244 G HA2 -0.292 3.661 3.960 -0.013 0.000 0.244 244 G HA3 -0.292 3.661 3.960 -0.013 0.000 0.244 244 G C 1.101 176.003 174.900 0.003 0.000 0.982 244 G CA 1.249 46.347 45.100 -0.002 0.000 0.641 244 G HN 1.220 nan 8.290 nan 0.000 0.527 245 M N -0.170 119.434 119.600 0.008 0.000 2.267 245 M HA -0.002 4.470 4.480 -0.013 0.000 0.263 245 M C 0.913 177.254 176.300 0.068 0.000 1.063 245 M CA 1.741 57.050 55.300 0.014 0.000 1.090 245 M CB -0.017 32.558 32.600 -0.042 0.000 1.392 245 M HN 0.452 nan 8.290 nan 0.000 0.422 246 H N -0.546 118.498 119.070 -0.044 0.000 2.954 246 H HA 0.461 5.010 4.556 -0.011 0.000 0.361 246 H C -1.711 173.599 175.328 -0.031 0.000 1.122 246 H CA -0.595 55.431 56.048 -0.036 0.000 1.217 246 H CB 1.363 31.098 29.762 -0.045 0.000 1.776 246 H HN 0.133 nan 8.280 nan 0.000 0.533 247 M N 1.641 120.921 119.600 -0.533 0.000 2.664 247 M HA 0.226 4.698 4.480 -0.013 0.000 0.279 247 M C 0.661 176.655 176.300 -0.509 0.000 1.275 247 M CA -0.786 54.309 55.300 -0.342 0.000 0.829 247 M CB 2.264 34.753 32.600 -0.185 0.000 1.727 247 M HN 0.632 nan 8.290 nan 0.000 0.459 248 S N 0.000 115.562 115.700 -0.231 0.000 2.498 248 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 248 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 248 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 248 S HN 0.000 nan 8.310 nan 0.000 0.517