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 3ada_1_C DATA FIRST_RESID 6 DATA SEQUENCE QLRRSPAAHL AAAMEAAEVA GERAVTLREV AFTTQLGLRA VPGSTGHAAL DATA SEQUENCE AAATGVGLPA AVGEVAGDVS GTAVLWLGPD EFLLAAEENP ALLDTLQGAL DATA SEQUENCE GQEPGQVLDL SANRSVLQLE GPAAALVLRK SCPADLHPRE FGVNRAITTS DATA SEQUENCE LANIPVLLWR TGEQSWRILP RASFTEHTVH WLIDAMSEFS AAEVA 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.975 176.000 -0.042 0.000 1.003 6 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 6 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 7 L N -2.527 118.680 121.223 -0.027 0.000 3.121 7 L HA -0.296 4.044 4.340 -0.000 0.000 0.404 7 L C 0.350 177.200 176.870 -0.033 0.000 0.695 7 L CA 2.150 56.968 54.840 -0.037 0.000 3.096 7 L CB -1.226 40.798 42.059 -0.058 0.000 0.683 7 L HN 0.999 nan 8.230 nan 0.000 0.743 8 R N 0.222 120.693 120.500 -0.048 0.000 2.836 8 R HA 0.832 5.172 4.340 -0.000 0.000 0.269 8 R C -0.668 175.735 176.300 0.171 0.000 1.010 8 R CA -1.009 55.104 56.100 0.022 0.000 0.930 8 R CB 2.262 32.527 30.300 -0.059 0.000 1.218 8 R HN 0.081 nan 8.270 nan 0.000 0.473 9 R N 0.943 121.612 120.500 0.282 0.000 2.514 9 R HA 0.222 4.562 4.340 -0.000 0.000 0.296 9 R C -0.976 175.475 176.300 0.250 0.000 1.012 9 R CA -0.384 55.892 56.100 0.294 0.000 0.897 9 R CB 2.038 32.421 30.300 0.137 0.000 1.184 9 R HN 0.930 nan 8.270 nan 0.000 0.440 10 S N 3.911 119.656 115.700 0.076 0.000 2.562 10 S HA 0.190 4.660 4.470 -0.000 0.000 0.281 10 S C -1.637 172.933 174.600 -0.050 0.000 1.333 10 S CA -0.931 57.110 58.200 -0.266 0.000 1.052 10 S CB 1.106 63.935 63.200 -0.618 0.000 0.884 10 S HN 0.550 nan 8.310 nan 0.000 0.506 11 P HA 0.137 nan 4.420 nan 0.000 0.230 11 P C 0.625 178.006 177.300 0.136 0.000 1.158 11 P CA 0.850 63.984 63.100 0.056 0.000 0.769 11 P CB -0.108 31.620 31.700 0.046 0.000 0.807 12 A N -0.762 122.093 122.820 0.058 0.000 2.430 12 A HA 0.557 4.877 4.320 -0.000 0.000 0.243 12 A C 2.040 179.631 177.584 0.012 0.000 1.254 12 A CA 0.509 52.555 52.037 0.016 0.000 0.914 12 A CB -0.657 18.311 19.000 -0.053 0.000 0.998 12 A HN 0.124 nan 8.150 nan 0.000 0.515 13 A N 0.852 123.730 122.820 0.097 0.000 1.940 13 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 13 A C 1.949 179.592 177.584 0.097 0.000 1.176 13 A CA 1.666 53.742 52.037 0.066 0.000 0.631 13 A CB -0.964 18.082 19.000 0.078 0.000 0.814 13 A HN 0.854 nan 8.150 nan 0.000 0.446 14 H N -0.599 118.470 119.070 -0.001 0.000 2.560 14 H HA 0.052 4.608 4.556 0.000 0.000 0.283 14 H C 1.092 176.424 175.328 0.007 0.000 1.028 14 H CA 1.358 57.410 56.048 0.007 0.000 1.221 14 H CB -0.492 29.276 29.762 0.010 0.000 1.363 14 H HN 0.465 nan 8.280 nan 0.000 0.594 15 L N 0.001 121.016 121.223 -0.346 0.000 2.808 15 L HA 0.369 4.709 4.340 -0.000 0.000 0.246 15 L C 2.470 179.261 176.870 -0.131 0.000 1.153 15 L CA 0.334 54.989 54.840 -0.309 0.000 0.956 15 L CB 0.259 42.063 42.059 -0.425 0.000 1.270 15 L HN 0.221 nan 8.230 nan 0.000 0.528 16 A N 0.724 123.497 122.820 -0.079 0.000 1.902 16 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 16 A C 2.472 180.040 177.584 -0.027 0.000 1.181 16 A CA 2.001 54.014 52.037 -0.041 0.000 0.623 16 A CB -0.325 18.666 19.000 -0.014 0.000 0.818 16 A HN 0.380 nan 8.150 nan 0.000 0.443 17 A N -0.524 122.284 122.820 -0.019 0.000 1.930 17 A HA 0.354 4.674 4.320 -0.000 0.000 0.215 17 A C 2.445 180.022 177.584 -0.012 0.000 1.176 17 A CA 1.493 53.525 52.037 -0.009 0.000 0.632 17 A CB -0.879 18.122 19.000 0.001 0.000 0.819 17 A HN 1.006 nan 8.150 nan 0.000 0.445 18 A N -0.262 122.548 122.820 -0.017 0.000 1.978 18 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 18 A C 2.216 179.793 177.584 -0.012 0.000 1.170 18 A CA 1.831 53.863 52.037 -0.009 0.000 0.636 18 A CB -0.547 18.456 19.000 0.006 0.000 0.810 18 A HN 0.541 nan 8.150 nan 0.000 0.448 19 M N -1.603 117.984 119.600 -0.023 0.000 2.236 19 M HA -0.086 4.394 4.480 -0.000 0.000 0.266 19 M C 2.185 178.479 176.300 -0.012 0.000 1.070 19 M CA 1.596 56.885 55.300 -0.018 0.000 1.137 19 M CB -0.322 32.262 32.600 -0.027 0.000 1.378 19 M HN 0.590 nan 8.290 nan 0.000 0.426 20 E N 0.788 120.981 120.200 -0.012 0.000 2.077 20 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 20 E C 1.818 178.415 176.600 -0.006 0.000 0.989 20 E CA 1.282 57.677 56.400 -0.008 0.000 0.800 20 E CB 0.076 29.772 29.700 -0.006 0.000 0.746 20 E HN 0.465 nan 8.360 nan 0.000 0.452 21 A N 0.388 123.204 122.820 -0.007 0.000 2.167 21 A HA 0.142 4.462 4.320 -0.000 0.000 0.214 21 A C 2.069 179.649 177.584 -0.007 0.000 1.151 21 A CA 0.991 53.024 52.037 -0.006 0.000 0.735 21 A CB -0.196 18.800 19.000 -0.007 0.000 0.802 21 A HN 0.334 nan 8.150 nan 0.000 0.467 22 A N -0.146 122.670 122.820 -0.007 0.000 2.206 22 A HA 0.104 4.424 4.320 -0.000 0.000 0.211 22 A C 0.955 178.540 177.584 0.002 0.000 1.158 22 A CA 0.450 52.483 52.037 -0.006 0.000 0.761 22 A CB -0.388 18.607 19.000 -0.007 0.000 0.801 22 A HN 0.645 nan 8.150 nan 0.000 0.473 23 E N 0.425 120.626 120.200 0.001 0.000 2.568 23 E HA 0.202 4.552 4.350 -0.000 0.000 0.262 23 E C -0.945 175.662 176.600 0.011 0.000 0.961 23 E CA 0.041 56.443 56.400 0.004 0.000 0.945 23 E CB 0.438 30.137 29.700 -0.000 0.000 0.924 23 E HN 0.134 nan 8.360 nan 0.000 0.467 24 V N 3.098 123.022 119.914 0.017 0.000 2.715 24 V HA 0.691 4.811 4.120 -0.000 0.000 0.310 24 V C 0.144 176.247 176.094 0.015 0.000 1.054 24 V CA -0.350 61.967 62.300 0.028 0.000 0.928 24 V CB 1.438 33.303 31.823 0.070 0.000 1.007 24 V HN 0.873 nan 8.190 nan 0.000 0.437 25 A N 2.054 124.884 122.820 0.016 0.000 2.309 25 A HA 1.042 5.362 4.320 -0.000 0.000 0.317 25 A C 0.443 178.034 177.584 0.011 0.000 1.134 25 A CA 0.003 52.045 52.037 0.008 0.000 0.866 25 A CB 1.222 20.226 19.000 0.005 0.000 1.329 25 A HN 2.269 nan 8.150 nan 0.000 0.477 26 G N -0.517 108.286 108.800 0.005 0.000 2.587 26 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.212 26 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.212 26 G C 0.328 175.229 174.900 0.002 0.000 1.327 26 G CA 0.189 45.293 45.100 0.007 0.000 0.898 26 G HN 0.762 nan 8.290 nan 0.000 0.551 27 E N 0.373 120.577 120.200 0.006 0.000 2.267 27 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 27 E C 1.938 178.532 176.600 -0.012 0.000 0.998 27 E CA 1.279 57.678 56.400 -0.001 0.000 0.830 27 E CB 0.057 29.762 29.700 0.008 0.000 0.751 27 E HN 0.495 nan 8.360 nan 0.000 0.491 28 R N 0.468 120.968 120.500 -0.000 0.000 2.700 28 R HA 0.337 4.677 4.340 -0.000 0.000 0.377 28 R C -0.086 176.186 176.300 -0.047 0.000 1.130 28 R CA -0.245 55.838 56.100 -0.029 0.000 1.055 28 R CB 1.042 31.393 30.300 0.086 0.000 1.387 28 R HN -0.053 nan 8.270 nan 0.000 0.580 29 A N 0.887 123.684 122.820 -0.039 0.000 2.483 29 A HA 0.357 4.677 4.320 -0.000 0.000 0.238 29 A C 0.005 177.548 177.584 -0.069 0.000 1.070 29 A CA 0.049 52.066 52.037 -0.033 0.000 0.770 29 A CB 0.750 19.736 19.000 -0.023 0.000 1.008 29 A HN 0.184 nan 8.150 nan 0.000 0.497 30 V N 1.760 121.646 119.914 -0.046 0.000 3.077 30 V HA 0.783 4.903 4.120 -0.000 0.000 0.299 30 V C -0.363 175.720 176.094 -0.019 0.000 1.276 30 V CA 0.359 62.627 62.300 -0.054 0.000 0.993 30 V CB 2.441 34.199 31.823 -0.107 0.000 1.076 30 V HN 1.764 nan 8.190 nan 0.000 0.434 31 T N 3.492 118.038 114.554 -0.013 0.000 2.896 31 T HA 0.842 5.192 4.350 -0.000 0.000 0.297 31 T C -1.520 173.180 174.700 0.000 0.000 1.108 31 T CA -0.733 61.363 62.100 -0.006 0.000 1.004 31 T CB 1.702 70.565 68.868 -0.008 0.000 1.159 31 T HN 1.293 nan 8.240 nan 0.000 0.499 32 L N 1.704 122.928 121.223 0.000 0.000 2.464 32 L HA 0.835 5.175 4.340 -0.000 0.000 0.266 32 L C -0.765 176.103 176.870 -0.005 0.000 0.965 32 L CA -0.530 54.312 54.840 0.004 0.000 0.833 32 L CB 1.827 43.890 42.059 0.008 0.000 1.296 32 L HN 1.134 nan 8.230 nan 0.000 0.405 33 R N 2.279 122.775 120.500 -0.007 0.000 2.764 33 R HA 0.605 4.945 4.340 -0.000 0.000 0.270 33 R C -1.254 175.034 176.300 -0.020 0.000 1.014 33 R CA -0.933 55.157 56.100 -0.016 0.000 0.904 33 R CB 1.519 31.809 30.300 -0.017 0.000 1.236 33 R HN 0.592 nan 8.270 nan 0.000 0.466 34 E N 1.300 121.481 120.200 -0.032 0.000 2.343 34 E HA 0.276 4.626 4.350 -0.000 0.000 0.269 34 E C -1.023 175.548 176.600 -0.047 0.000 1.047 34 E CA -0.790 55.584 56.400 -0.043 0.000 0.874 34 E CB 1.474 31.134 29.700 -0.067 0.000 1.033 34 E HN 0.372 nan 8.360 nan 0.000 0.409 35 V N 3.424 123.311 119.914 -0.045 0.000 2.328 35 V HA 0.539 4.659 4.120 -0.000 0.000 0.278 35 V C -0.023 176.024 176.094 -0.078 0.000 1.021 35 V CA -0.503 61.773 62.300 -0.041 0.000 0.838 35 V CB 0.657 32.470 31.823 -0.017 0.000 0.999 35 V HN 0.753 nan 8.190 nan 0.000 0.447 36 A N 3.592 126.338 122.820 -0.124 0.000 2.340 36 A HA 0.866 5.186 4.320 -0.000 0.000 0.331 36 A C -0.059 177.409 177.584 -0.192 0.000 1.140 36 A CA -0.504 51.327 52.037 -0.343 0.000 0.801 36 A CB 0.282 18.941 19.000 -0.569 0.000 1.234 36 A HN 0.932 nan 8.150 nan 0.000 0.469 37 F N -0.119 119.857 119.950 0.043 0.000 3.084 37 F HA -0.240 4.287 4.527 -0.000 0.000 0.286 37 F C 1.440 177.265 175.800 0.042 0.000 0.855 37 F CA 0.940 58.964 58.000 0.039 0.000 1.091 37 F CB -2.770 36.249 39.000 0.032 0.000 1.177 37 F HN 0.803 nan 8.300 nan 0.000 0.542 38 T N -3.265 111.385 114.554 0.161 0.000 2.766 38 T HA 0.434 4.784 4.350 -0.000 0.000 0.295 38 T C 0.613 175.391 174.700 0.129 0.000 1.024 38 T CA -0.180 62.000 62.100 0.134 0.000 1.018 38 T CB 1.389 70.325 68.868 0.113 0.000 1.002 38 T HN 0.164 nan 8.240 nan 0.000 0.532 39 T N 2.247 116.866 114.554 0.107 0.000 2.799 39 T HA 0.403 4.753 4.350 -0.000 0.000 0.286 39 T C -0.427 174.324 174.700 0.086 0.000 0.973 39 T CA -0.479 61.674 62.100 0.089 0.000 1.035 39 T CB 0.651 69.561 68.868 0.069 0.000 0.932 39 T HN 0.616 nan 8.240 nan 0.000 0.469 40 Q N 3.179 123.025 119.800 0.076 0.000 2.274 40 Q HA 0.559 4.899 4.340 -0.000 0.000 0.268 40 Q C -1.315 174.716 176.000 0.051 0.000 1.015 40 Q CA -0.619 55.225 55.803 0.068 0.000 0.775 40 Q CB 2.373 31.157 28.738 0.075 0.000 1.256 40 Q HN 0.497 nan 8.270 nan 0.000 0.442 41 L N 1.040 122.287 121.223 0.041 0.000 2.385 41 L HA 0.676 5.016 4.340 -0.000 0.000 0.273 41 L C 0.303 177.192 176.870 0.031 0.000 0.990 41 L CA -1.087 53.772 54.840 0.032 0.000 0.821 41 L CB 1.967 44.041 42.059 0.026 0.000 1.279 41 L HN 0.699 nan 8.230 nan 0.000 0.412 42 G N 3.993 112.808 108.800 0.026 0.000 2.333 42 G HA2 0.588 4.548 3.960 -0.000 0.000 0.290 42 G HA3 0.588 4.548 3.960 -0.000 0.000 0.290 42 G C -0.600 174.321 174.900 0.035 0.000 1.150 42 G CA -0.332 44.781 45.100 0.021 0.000 0.895 42 G HN 0.396 nan 8.290 nan 0.000 0.444 43 L N 3.412 124.679 121.223 0.074 0.000 2.313 43 L HA 0.612 4.952 4.340 -0.000 0.000 0.283 43 L C -0.092 176.876 176.870 0.164 0.000 1.013 43 L CA -1.089 53.828 54.840 0.128 0.000 0.816 43 L CB 1.780 43.939 42.059 0.165 0.000 1.236 43 L HN 0.286 nan 8.230 nan 0.000 0.419 44 R N 2.967 123.532 120.500 0.109 0.000 2.562 44 R HA 0.919 5.259 4.340 -0.000 0.000 0.298 44 R C -0.969 175.425 176.300 0.157 0.000 0.961 44 R CA -0.857 55.291 56.100 0.079 0.000 0.881 44 R CB 2.153 32.449 30.300 -0.006 0.000 1.159 44 R HN 0.801 nan 8.270 nan 0.000 0.450 45 A N 1.491 124.459 122.820 0.247 0.000 2.586 45 A HA 0.315 4.635 4.320 -0.000 0.000 0.298 45 A C -1.351 176.435 177.584 0.336 0.000 1.013 45 A CA -0.664 51.528 52.037 0.257 0.000 0.707 45 A CB 1.110 20.261 19.000 0.252 0.000 1.276 45 A HN 0.286 nan 8.150 nan 0.000 0.414 46 V N 2.897 122.918 119.914 0.177 0.000 2.498 46 V HA 0.374 4.494 4.120 -0.000 0.000 0.279 46 V C -2.073 173.958 176.094 -0.106 0.000 1.048 46 V CA -1.326 61.015 62.300 0.067 0.000 0.967 46 V CB 1.177 33.011 31.823 0.017 0.000 0.988 46 V HN 0.736 nan 8.190 nan 0.000 0.473 47 P HA 0.158 nan 4.420 nan 0.000 0.262 47 P C 0.940 178.053 177.300 -0.311 0.000 1.182 47 P CA 1.486 64.140 63.100 -0.744 0.000 0.761 47 P CB 0.467 31.975 31.700 -0.321 0.000 0.795 48 G N 1.667 110.324 108.800 -0.237 0.000 2.194 48 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.236 48 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.236 48 G C 0.376 175.265 174.900 -0.019 0.000 0.987 48 G CA 0.246 45.303 45.100 -0.072 0.000 0.635 48 G HN 0.784 nan 8.290 nan 0.000 0.520 49 S N -0.537 115.163 115.700 -0.000 0.000 2.707 49 S HA 0.654 5.124 4.470 -0.000 0.000 0.276 49 S C 1.553 176.193 174.600 0.066 0.000 1.179 49 S CA 0.928 59.151 58.200 0.038 0.000 0.992 49 S CB 1.612 64.843 63.200 0.052 0.000 1.030 49 S HN 1.336 nan 8.310 nan 0.000 0.554 50 T N -1.306 113.278 114.554 0.050 0.000 2.896 50 T HA 0.095 4.445 4.350 -0.000 0.000 0.263 50 T C 2.010 176.741 174.700 0.052 0.000 1.050 50 T CA 1.248 63.374 62.100 0.044 0.000 1.140 50 T CB -1.425 67.459 68.868 0.027 0.000 0.877 50 T HN 0.822 nan 8.240 nan 0.000 0.457 51 G N 1.034 109.869 108.800 0.058 0.000 2.529 51 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.219 51 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.219 51 G C 1.631 176.576 174.900 0.074 0.000 1.177 51 G CA 1.180 46.315 45.100 0.059 0.000 0.773 51 G HN 0.692 nan 8.290 nan 0.000 0.573 52 H N 1.364 120.439 119.070 0.009 0.000 2.353 52 H HA 0.003 4.559 4.556 -0.000 0.000 0.300 52 H C 2.775 178.078 175.328 -0.043 0.000 1.090 52 H CA 1.637 57.680 56.048 -0.009 0.000 1.327 52 H CB -0.234 29.542 29.762 0.024 0.000 1.383 52 H HN 0.306 nan 8.280 nan 0.000 0.508 53 A N 1.122 124.017 122.820 0.125 0.000 1.877 53 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 53 A C 2.737 180.306 177.584 -0.025 0.000 1.186 53 A CA 1.951 54.019 52.037 0.052 0.000 0.620 53 A CB -1.085 17.951 19.000 0.059 0.000 0.822 53 A HN 0.561 nan 8.150 nan 0.000 0.443 54 A N -0.344 122.465 122.820 -0.018 0.000 1.898 54 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 54 A C 2.168 179.712 177.584 -0.068 0.000 1.181 54 A CA 1.384 53.403 52.037 -0.031 0.000 0.620 54 A CB -0.600 18.392 19.000 -0.013 0.000 0.819 54 A HN 0.468 nan 8.150 nan 0.000 0.442 55 L N -0.741 120.420 121.223 -0.103 0.000 2.042 55 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 55 L C 3.062 179.818 176.870 -0.190 0.000 1.076 55 L CA 1.234 55.984 54.840 -0.150 0.000 0.749 55 L CB -0.585 41.356 42.059 -0.196 0.000 0.893 55 L HN 0.456 nan 8.230 nan 0.000 0.432 56 A N -0.281 122.392 122.820 -0.246 0.000 2.015 56 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 56 A C 2.464 179.970 177.584 -0.131 0.000 1.163 56 A CA 1.514 53.410 52.037 -0.235 0.000 0.646 56 A CB -0.466 18.395 19.000 -0.230 0.000 0.806 56 A HN 0.419 nan 8.150 nan 0.000 0.448 57 A N -0.490 122.273 122.820 -0.095 0.000 1.930 57 A HA 0.353 4.673 4.320 -0.000 0.000 0.215 57 A C 2.266 179.819 177.584 -0.052 0.000 1.176 57 A CA 1.498 53.500 52.037 -0.058 0.000 0.632 57 A CB -0.595 18.381 19.000 -0.039 0.000 0.819 57 A HN 0.972 nan 8.150 nan 0.000 0.445 58 A N -0.437 122.347 122.820 -0.060 0.000 2.218 58 A HA 0.149 4.469 4.320 -0.000 0.000 0.209 58 A C 2.133 179.689 177.584 -0.047 0.000 1.168 58 A CA 1.612 53.621 52.037 -0.046 0.000 0.804 58 A CB -0.863 18.113 19.000 -0.040 0.000 0.834 58 A HN 0.637 nan 8.150 nan 0.000 0.482 59 T N -4.510 110.004 114.554 -0.066 0.000 2.985 59 T HA 0.320 4.670 4.350 -0.000 0.000 0.266 59 T C 1.618 176.295 174.700 -0.037 0.000 1.076 59 T CA 1.374 63.439 62.100 -0.057 0.000 1.135 59 T CB -0.147 68.669 68.868 -0.087 0.000 0.890 59 T HN 1.544 nan 8.240 nan 0.000 0.480 60 G N 0.417 109.194 108.800 -0.039 0.000 2.175 60 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 60 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 60 G C 0.786 175.671 174.900 -0.025 0.000 0.982 60 G CA 0.442 45.527 45.100 -0.025 0.000 0.641 60 G HN 1.594 nan 8.290 nan 0.000 0.527 61 V N -3.212 116.679 119.914 -0.038 0.000 3.392 61 V HA 0.692 4.812 4.120 -0.000 0.000 0.294 61 V C 1.306 177.369 176.094 -0.052 0.000 1.561 61 V CA 0.883 63.164 62.300 -0.032 0.000 1.056 61 V CB 0.036 31.848 31.823 -0.018 0.000 0.882 61 V HN 2.285 nan 8.190 nan 0.000 0.440 62 G N 0.918 109.670 108.800 -0.079 0.000 2.698 62 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.225 62 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.225 62 G C -1.006 173.799 174.900 -0.159 0.000 1.345 62 G CA -0.152 44.886 45.100 -0.103 0.000 0.871 62 G HN 0.569 nan 8.290 nan 0.000 0.540 63 L N 1.480 122.583 121.223 -0.200 0.000 2.354 63 L HA 0.596 4.936 4.340 -0.000 0.000 0.269 63 L C -1.728 175.076 176.870 -0.111 0.000 1.005 63 L CA -1.974 52.680 54.840 -0.309 0.000 0.819 63 L CB 2.503 44.153 42.059 -0.682 0.000 1.311 63 L HN 0.600 nan 8.230 nan 0.000 0.423 64 P HA 0.155 nan 4.420 nan 0.000 0.278 64 P C -0.394 177.089 177.300 0.305 0.000 1.238 64 P CA -0.361 62.828 63.100 0.149 0.000 0.794 64 P CB 1.779 33.618 31.700 0.231 0.000 0.955 65 A N 1.524 124.436 122.820 0.153 0.000 2.252 65 A HA 0.575 4.895 4.320 -0.000 0.000 0.213 65 A C 0.835 178.417 177.584 -0.003 0.000 1.188 65 A CA 0.776 52.908 52.037 0.158 0.000 0.863 65 A CB -0.140 18.897 19.000 0.062 0.000 0.893 65 A HN 0.777 nan 8.150 nan 0.000 0.495 66 A N -1.827 120.738 122.820 -0.425 0.000 2.599 66 A HA 0.543 4.863 4.320 -0.000 0.000 0.290 66 A C -0.383 176.296 177.584 -1.509 0.000 1.101 66 A CA -0.181 51.338 52.037 -0.864 0.000 0.674 66 A CB 0.035 18.779 19.000 -0.426 0.000 1.277 66 A HN 0.953 nan 8.150 nan 0.000 0.419 67 V N 1.385 120.314 119.914 -1.641 0.000 2.726 67 V HA 0.330 4.450 4.120 -0.000 0.000 0.304 67 V C 1.560 177.328 176.094 -0.543 0.000 1.115 67 V CA 2.917 64.522 62.300 -1.158 0.000 1.264 67 V CB 0.327 31.769 31.823 -0.635 0.000 0.867 67 V HN 2.774 nan 8.190 nan 0.000 0.498 68 G N 3.683 112.312 108.800 -0.284 0.000 2.284 68 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.247 68 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.247 68 G C 0.340 175.147 174.900 -0.156 0.000 1.012 68 G CA 0.489 45.468 45.100 -0.202 0.000 0.618 68 G HN 0.959 nan 8.290 nan 0.000 0.521 69 E N 0.215 120.304 120.200 -0.186 0.000 2.366 69 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 69 E C -0.257 176.318 176.600 -0.042 0.000 1.051 69 E CA -0.348 55.987 56.400 -0.109 0.000 0.884 69 E CB 1.042 30.667 29.700 -0.124 0.000 1.006 69 E HN 0.195 nan 8.360 nan 0.000 0.417 70 V N 2.603 122.489 119.914 -0.046 0.000 2.604 70 V HA 0.516 4.636 4.120 -0.000 0.000 0.305 70 V C -0.248 175.824 176.094 -0.037 0.000 1.043 70 V CA -0.861 61.389 62.300 -0.084 0.000 0.888 70 V CB 1.523 33.242 31.823 -0.174 0.000 0.995 70 V HN 0.825 nan 8.190 nan 0.000 0.429 71 A N 3.300 126.096 122.820 -0.040 0.000 2.331 71 A HA 0.830 5.150 4.320 -0.000 0.000 0.283 71 A C 0.934 178.509 177.584 -0.014 0.000 1.142 71 A CA 0.606 52.626 52.037 -0.028 0.000 0.812 71 A CB 0.209 19.180 19.000 -0.049 0.000 1.074 71 A HN 2.169 nan 8.150 nan 0.000 0.497 72 G N 1.438 110.248 108.800 0.015 0.000 2.512 72 G HA2 0.034 3.994 3.960 -0.000 0.000 0.254 72 G HA3 0.034 3.994 3.960 -0.000 0.000 0.254 72 G C -0.312 174.653 174.900 0.107 0.000 1.199 72 G CA 0.639 45.769 45.100 0.049 0.000 0.941 72 G HN 2.087 nan 8.290 nan 0.000 0.569 73 D N -2.927 117.571 120.400 0.164 0.000 2.725 73 D HA 0.310 4.950 4.640 -0.000 0.000 0.292 73 D C 0.876 177.355 176.300 0.300 0.000 1.288 73 D CA 0.146 54.299 54.000 0.255 0.000 0.784 73 D CB 1.129 42.019 40.800 0.149 0.000 1.308 73 D HN 1.177 nan 8.370 nan 0.000 0.429 74 V N 1.209 121.278 119.914 0.257 0.000 2.490 74 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 74 V C 2.218 178.343 176.094 0.052 0.000 1.061 74 V CA 2.710 65.057 62.300 0.079 0.000 1.064 74 V CB -0.634 30.997 31.823 -0.321 0.000 0.670 74 V HN 0.648 nan 8.190 nan 0.000 0.461 75 S N -0.473 115.251 115.700 0.041 0.000 2.392 75 S HA -0.070 4.400 4.470 -0.000 0.000 0.232 75 S C 1.062 175.690 174.600 0.046 0.000 1.041 75 S CA 1.510 59.727 58.200 0.029 0.000 1.026 75 S CB -0.325 62.891 63.200 0.027 0.000 0.845 75 S HN 0.859 nan 8.310 nan 0.000 0.465 76 G N -0.711 108.133 108.800 0.073 0.000 3.366 76 G HA2 0.445 4.405 3.960 -0.000 0.000 0.179 76 G HA3 0.445 4.405 3.960 -0.000 0.000 0.179 76 G C -0.871 174.084 174.900 0.092 0.000 1.143 76 G CA -0.298 44.842 45.100 0.067 0.000 0.810 76 G HN 0.216 nan 8.290 nan 0.000 0.697 77 T N 0.848 115.447 114.554 0.076 0.000 2.882 77 T HA 0.657 5.007 4.350 -0.000 0.000 0.287 77 T C -0.178 174.572 174.700 0.083 0.000 0.992 77 T CA 0.403 62.547 62.100 0.074 0.000 1.076 77 T CB 1.342 70.233 68.868 0.037 0.000 0.961 77 T HN 0.951 nan 8.240 nan 0.000 0.490 78 A N 2.218 125.084 122.820 0.078 0.000 2.515 78 A HA 0.779 5.099 4.320 -0.000 0.000 0.298 78 A C -1.263 176.278 177.584 -0.073 0.000 1.059 78 A CA -0.670 51.379 52.037 0.019 0.000 0.698 78 A CB 1.579 20.624 19.000 0.076 0.000 1.289 78 A HN 0.638 nan 8.150 nan 0.000 0.404 79 V N 2.718 122.563 119.914 -0.114 0.000 2.483 79 V HA 0.418 4.538 4.120 -0.000 0.000 0.297 79 V C -0.315 175.707 176.094 -0.120 0.000 1.027 79 V CA -0.362 61.881 62.300 -0.095 0.000 0.855 79 V CB 1.326 33.107 31.823 -0.070 0.000 0.995 79 V HN 0.783 nan 8.190 nan 0.000 0.424 80 L N 3.010 124.154 121.223 -0.130 0.000 2.379 80 L HA 0.499 4.839 4.340 -0.000 0.000 0.269 80 L C -0.726 176.223 176.870 0.132 0.000 1.084 80 L CA -0.340 54.430 54.840 -0.116 0.000 0.802 80 L CB 1.587 43.529 42.059 -0.194 0.000 1.175 80 L HN 0.723 nan 8.230 nan 0.000 0.448 81 W N 2.731 124.019 121.300 -0.020 0.000 2.391 81 W HA 0.421 5.081 4.660 0.000 0.000 0.311 81 W C -0.241 176.252 176.519 -0.043 0.000 1.087 81 W CA -0.419 56.957 57.345 0.051 0.000 1.209 81 W CB 1.031 30.527 29.460 0.059 0.000 1.273 81 W HN 0.315 nan 8.180 nan 0.000 0.482 82 L N 5.240 126.216 121.223 -0.412 0.000 2.642 82 L HA 0.569 4.909 4.340 -0.000 0.000 0.233 82 L C 1.050 177.463 176.870 -0.763 0.000 1.077 82 L CA 0.669 55.282 54.840 -0.378 0.000 0.879 82 L CB -0.145 41.736 42.059 -0.296 0.000 1.151 82 L HN 0.565 nan 8.230 nan 0.000 0.495 83 G N -2.104 105.734 108.800 -1.604 0.000 2.548 83 G HA2 0.390 4.350 3.960 -0.000 0.000 0.301 83 G HA3 0.390 4.350 3.960 -0.000 0.000 0.301 83 G C -2.500 171.307 174.900 -1.821 0.000 1.349 83 G CA -0.295 43.855 45.100 -1.584 0.000 0.792 83 G HN -0.341 nan 8.290 nan 0.000 0.481 84 P HA 0.056 nan 4.420 nan 0.000 0.219 84 P C 0.529 177.661 177.300 -0.280 0.000 1.150 84 P CA 1.551 64.572 63.100 -0.132 0.000 0.814 84 P CB 0.189 31.941 31.700 0.087 0.000 0.787 85 D N -1.266 118.854 120.400 -0.467 0.000 2.593 85 D HA 0.101 4.741 4.640 -0.000 0.000 0.241 85 D C -0.189 175.605 176.300 -0.843 0.000 1.257 85 D CA -0.349 53.407 54.000 -0.407 0.000 0.828 85 D CB -0.166 40.560 40.800 -0.122 0.000 1.049 85 D HN 0.162 nan 8.370 nan 0.000 0.490 86 E N 0.214 119.498 120.200 -1.527 0.000 2.263 86 E HA 0.494 4.844 4.350 -0.000 0.000 0.268 86 E C -1.632 174.161 176.600 -1.345 0.000 0.884 86 E CA -0.673 55.032 56.400 -1.159 0.000 0.766 86 E CB 1.253 30.568 29.700 -0.642 0.000 1.196 86 E HN -0.052 nan 8.360 nan 0.000 0.416 87 F N 2.536 122.366 119.950 -0.199 0.000 2.626 87 F HA 0.547 5.074 4.527 -0.000 0.000 0.311 87 F C -0.989 174.746 175.800 -0.109 0.000 1.088 87 F CA -1.060 56.845 58.000 -0.158 0.000 0.949 87 F CB 1.434 40.366 39.000 -0.113 0.000 1.322 87 F HN 0.309 nan 8.300 nan 0.000 0.461 88 L N 2.843 124.118 121.223 0.087 0.000 2.372 88 L HA 0.569 4.909 4.340 -0.000 0.000 0.273 88 L C -1.252 175.625 176.870 0.011 0.000 0.989 88 L CA -0.511 54.346 54.840 0.030 0.000 0.841 88 L CB 1.438 43.496 42.059 -0.002 0.000 1.225 88 L HN 0.697 nan 8.230 nan 0.000 0.414 89 L N 4.979 126.214 121.223 0.020 0.000 2.380 89 L HA 0.778 5.118 4.340 -0.000 0.000 0.273 89 L C -0.319 176.567 176.870 0.026 0.000 1.138 89 L CA 0.113 54.956 54.840 0.005 0.000 0.832 89 L CB 0.977 43.040 42.059 0.006 0.000 1.124 89 L HN 0.831 nan 8.230 nan 0.000 0.454 90 A N 4.692 127.534 122.820 0.037 0.000 2.359 90 A HA 0.900 5.220 4.320 -0.000 0.000 0.303 90 A C -0.995 176.676 177.584 0.145 0.000 1.066 90 A CA 0.004 52.108 52.037 0.111 0.000 0.730 90 A CB 1.530 20.643 19.000 0.189 0.000 1.211 90 A HN 1.037 nan 8.150 nan 0.000 0.439 91 A N 1.713 124.611 122.820 0.129 0.000 2.574 91 A HA 0.710 5.030 4.320 -0.000 0.000 0.297 91 A C -0.415 177.231 177.584 0.103 0.000 1.062 91 A CA -0.556 51.549 52.037 0.113 0.000 0.686 91 A CB 0.704 19.751 19.000 0.078 0.000 1.285 91 A HN 0.930 nan 8.150 nan 0.000 0.403 92 E N 1.522 121.776 120.200 0.090 0.000 2.608 92 E HA -0.017 4.333 4.350 -0.000 0.000 0.259 92 E C -0.028 176.616 176.600 0.073 0.000 0.951 92 E CA 0.312 56.758 56.400 0.077 0.000 0.945 92 E CB 0.340 30.076 29.700 0.059 0.000 0.916 92 E HN 0.499 nan 8.360 nan 0.000 0.477 93 E N 2.841 123.091 120.200 0.083 0.000 2.975 93 E HA -0.214 4.136 4.350 -0.000 0.000 0.269 93 E C -0.419 176.211 176.600 0.052 0.000 0.905 93 E CA 1.032 57.477 56.400 0.076 0.000 0.967 93 E CB 0.229 29.977 29.700 0.080 0.000 0.925 93 E HN 0.391 nan 8.360 nan 0.000 0.507 94 N N 3.934 122.661 118.700 0.044 0.000 3.357 94 N HA 0.087 4.827 4.740 -0.000 0.000 0.206 94 N C -2.580 172.947 175.510 0.027 0.000 1.458 94 N CA -1.009 52.059 53.050 0.031 0.000 0.776 94 N CB 0.778 39.284 38.487 0.031 0.000 1.626 94 N HN 0.034 nan 8.380 nan 0.000 0.644 95 P HA 0.121 nan 4.420 nan 0.000 0.242 95 P C 0.850 178.158 177.300 0.013 0.000 1.197 95 P CA 0.305 63.415 63.100 0.017 0.000 0.765 95 P CB 0.218 31.924 31.700 0.011 0.000 0.936 96 A N -0.347 122.480 122.820 0.012 0.000 2.067 96 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 96 A C 1.942 179.531 177.584 0.008 0.000 1.156 96 A CA 0.696 52.738 52.037 0.008 0.000 0.683 96 A CB -1.038 17.966 19.000 0.007 0.000 0.808 96 A HN 0.045 nan 8.150 nan 0.000 0.455 97 L N -0.259 120.970 121.223 0.011 0.000 2.093 97 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 97 L C 2.387 179.261 176.870 0.006 0.000 1.085 97 L CA 1.261 56.106 54.840 0.008 0.000 0.755 97 L CB -1.301 40.766 42.059 0.013 0.000 0.904 97 L HN 0.454 nan 8.230 nan 0.000 0.435 98 L N -0.183 121.047 121.223 0.010 0.000 1.955 98 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 98 L C 2.421 179.294 176.870 0.005 0.000 1.072 98 L CA 2.365 57.211 54.840 0.010 0.000 0.755 98 L CB -0.501 41.565 42.059 0.013 0.000 0.888 98 L HN 0.424 nan 8.230 nan 0.000 0.432 99 D N -1.252 119.151 120.400 0.005 0.000 2.123 99 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 99 D C 1.724 178.024 176.300 -0.000 0.000 0.992 99 D CA 2.036 56.037 54.000 0.002 0.000 0.833 99 D CB 0.207 41.009 40.800 0.003 0.000 0.954 99 D HN 0.375 nan 8.370 nan 0.000 0.455 100 T N 1.126 115.679 114.554 -0.001 0.000 2.684 100 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 100 T C 2.174 176.868 174.700 -0.009 0.000 1.036 100 T CA 1.116 63.213 62.100 -0.005 0.000 1.148 100 T CB -0.263 68.602 68.868 -0.006 0.000 0.863 100 T HN 0.173 nan 8.240 nan 0.000 0.436 101 L N 0.431 121.649 121.223 -0.010 0.000 2.072 101 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 101 L C 2.938 179.803 176.870 -0.009 0.000 1.079 101 L CA 1.188 56.019 54.840 -0.015 0.000 0.752 101 L CB -0.505 41.544 42.059 -0.016 0.000 0.906 101 L HN 0.251 nan 8.230 nan 0.000 0.436 102 Q N -0.273 119.525 119.800 -0.003 0.000 2.124 102 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 102 Q C 2.300 178.299 176.000 -0.001 0.000 0.977 102 Q CA 1.408 57.212 55.803 0.000 0.000 0.850 102 Q CB -0.374 28.366 28.738 0.003 0.000 0.901 102 Q HN 0.625 nan 8.270 nan 0.000 0.429 103 G N 0.833 109.632 108.800 -0.002 0.000 2.421 103 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 103 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 103 G C 1.503 176.400 174.900 -0.004 0.000 1.171 103 G CA 0.910 46.008 45.100 -0.003 0.000 0.775 103 G HN 0.426 nan 8.290 nan 0.000 0.543 104 A N 0.222 123.037 122.820 -0.009 0.000 1.940 104 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 104 A C 2.372 179.951 177.584 -0.009 0.000 1.176 104 A CA 1.708 53.738 52.037 -0.012 0.000 0.631 104 A CB -0.419 18.568 19.000 -0.022 0.000 0.814 104 A HN 0.407 nan 8.150 nan 0.000 0.446 105 L N -1.276 119.944 121.223 -0.006 0.000 2.027 105 L HA 0.192 4.532 4.340 -0.000 0.000 0.206 105 L C 1.762 178.635 176.870 0.005 0.000 1.074 105 L CA 1.949 56.790 54.840 0.002 0.000 0.745 105 L CB -0.914 41.149 42.059 0.006 0.000 0.898 105 L HN 0.758 nan 8.230 nan 0.000 0.433 106 G N -1.224 107.578 108.800 0.003 0.000 2.556 106 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.283 106 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.283 106 G C 0.467 175.371 174.900 0.006 0.000 1.177 106 G CA 0.376 45.478 45.100 0.004 0.000 0.978 106 G HN 0.321 nan 8.290 nan 0.000 0.554 107 Q N 1.510 121.314 119.800 0.007 0.000 2.280 107 Q HA 0.220 4.560 4.340 -0.000 0.000 0.202 107 Q C 0.747 176.753 176.000 0.010 0.000 0.903 107 Q CA 0.280 56.087 55.803 0.007 0.000 0.948 107 Q CB 0.335 29.076 28.738 0.006 0.000 1.058 107 Q HN 0.631 nan 8.270 nan 0.000 0.493 108 E N 1.702 121.910 120.200 0.012 0.000 2.408 108 E HA 0.156 4.506 4.350 -0.000 0.000 0.259 108 E C -2.000 174.611 176.600 0.019 0.000 1.110 108 E CA -1.800 54.611 56.400 0.017 0.000 0.929 108 E CB -0.243 29.471 29.700 0.023 0.000 0.971 108 E HN 0.036 nan 8.360 nan 0.000 0.438 109 P HA 0.248 nan 4.420 nan 0.000 0.269 109 P C 0.114 177.432 177.300 0.030 0.000 1.217 109 P CA 0.363 63.476 63.100 0.021 0.000 0.783 109 P CB 0.493 32.206 31.700 0.021 0.000 0.898 110 G N 0.304 109.118 108.800 0.024 0.000 2.318 110 G HA2 0.120 4.080 3.960 -0.000 0.000 0.367 110 G HA3 0.120 4.080 3.960 -0.000 0.000 0.367 110 G C -1.846 173.066 174.900 0.021 0.000 1.260 110 G CA -0.719 44.400 45.100 0.031 0.000 1.055 110 G HN 0.594 nan 8.290 nan 0.000 0.484 111 Q N -1.489 118.327 119.800 0.025 0.000 2.403 111 Q HA 0.531 4.871 4.340 -0.000 0.000 0.267 111 Q C -1.575 174.439 176.000 0.022 0.000 0.991 111 Q CA -0.742 55.071 55.803 0.017 0.000 0.906 111 Q CB 2.995 31.737 28.738 0.007 0.000 1.422 111 Q HN 0.764 nan 8.270 nan 0.000 0.400 112 V N 4.260 124.184 119.914 0.016 0.000 2.443 112 V HA 0.585 4.705 4.120 -0.000 0.000 0.293 112 V C -0.779 175.323 176.094 0.014 0.000 1.021 112 V CA -0.411 61.898 62.300 0.016 0.000 0.848 112 V CB 1.471 33.300 31.823 0.010 0.000 0.998 112 V HN 0.604 nan 8.190 nan 0.000 0.424 113 L N 2.938 124.170 121.223 0.016 0.000 2.388 113 L HA 0.613 4.953 4.340 -0.000 0.000 0.264 113 L C -0.758 176.124 176.870 0.020 0.000 0.998 113 L CA -0.736 54.113 54.840 0.015 0.000 0.817 113 L CB 2.553 44.619 42.059 0.012 0.000 1.338 113 L HN 0.476 nan 8.230 nan 0.000 0.414 114 D N 2.344 122.757 120.400 0.022 0.000 2.312 114 D HA 0.295 4.935 4.640 -0.000 0.000 0.252 114 D C -0.166 176.154 176.300 0.033 0.000 1.150 114 D CA 0.230 54.247 54.000 0.029 0.000 0.870 114 D CB 1.163 41.980 40.800 0.030 0.000 1.153 114 D HN 0.374 nan 8.370 nan 0.000 0.457 115 L N 2.968 124.214 121.223 0.039 0.000 3.347 115 L HA 0.118 4.458 4.340 -0.000 0.000 0.306 115 L C 1.533 178.437 176.870 0.057 0.000 1.301 115 L CA -0.188 54.677 54.840 0.042 0.000 0.985 115 L CB 0.428 42.508 42.059 0.035 0.000 1.400 115 L HN 0.217 nan 8.230 nan 0.000 0.601 116 S N 0.812 116.551 115.700 0.065 0.000 2.474 116 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 116 S C 1.845 176.502 174.600 0.094 0.000 0.997 116 S CA 1.252 59.503 58.200 0.085 0.000 0.949 116 S CB 0.187 63.445 63.200 0.098 0.000 0.766 116 S HN 0.549 nan 8.310 nan 0.000 0.517 117 A N 0.973 123.844 122.820 0.084 0.000 2.348 117 A HA 0.244 4.564 4.320 -0.000 0.000 0.224 117 A C 1.660 179.287 177.584 0.071 0.000 1.227 117 A CA -0.188 51.901 52.037 0.085 0.000 0.885 117 A CB -0.304 18.747 19.000 0.086 0.000 0.933 117 A HN 0.480 nan 8.150 nan 0.000 0.506 118 N N -0.054 118.686 118.700 0.065 0.000 2.331 118 N HA -0.022 4.718 4.740 -0.000 0.000 0.180 118 N C 0.283 175.837 175.510 0.073 0.000 1.019 118 N CA 0.524 53.612 53.050 0.063 0.000 0.881 118 N CB 0.149 38.666 38.487 0.050 0.000 0.972 118 N HN 0.448 nan 8.380 nan 0.000 0.435 119 R N -0.195 120.348 120.500 0.072 0.000 2.808 119 R HA 0.273 4.613 4.340 -0.000 0.000 0.272 119 R C -0.499 175.843 176.300 0.071 0.000 0.995 119 R CA -0.744 55.403 56.100 0.077 0.000 0.917 119 R CB 1.960 32.303 30.300 0.072 0.000 1.217 119 R HN 0.019 nan 8.270 nan 0.000 0.471 120 S N -0.224 115.518 115.700 0.071 0.000 2.713 120 S HA 0.629 5.099 4.470 -0.000 0.000 0.277 120 S C -0.261 174.374 174.600 0.058 0.000 1.168 120 S CA -0.698 57.531 58.200 0.048 0.000 0.994 120 S CB 1.356 64.579 63.200 0.039 0.000 1.054 120 S HN 0.218 nan 8.310 nan 0.000 0.555 121 V N 1.358 121.295 119.914 0.038 0.000 2.488 121 V HA 0.397 4.517 4.120 -0.000 0.000 0.293 121 V C -0.927 175.186 176.094 0.032 0.000 1.027 121 V CA -0.498 61.835 62.300 0.056 0.000 0.862 121 V CB 0.883 32.743 31.823 0.062 0.000 1.008 121 V HN 0.756 nan 8.190 nan 0.000 0.428 122 L N 4.407 125.659 121.223 0.049 0.000 2.317 122 L HA 0.673 5.013 4.340 -0.000 0.000 0.281 122 L C -0.147 176.747 176.870 0.039 0.000 1.024 122 L CA -0.397 54.464 54.840 0.035 0.000 0.810 122 L CB 1.799 43.885 42.059 0.044 0.000 1.240 122 L HN 0.651 nan 8.230 nan 0.000 0.427 123 Q N 3.548 123.360 119.800 0.019 0.000 2.333 123 Q HA 0.538 4.878 4.340 -0.000 0.000 0.268 123 Q C -1.852 174.167 176.000 0.031 0.000 1.007 123 Q CA -0.804 55.008 55.803 0.015 0.000 0.810 123 Q CB 2.319 31.040 28.738 -0.027 0.000 1.264 123 Q HN 0.562 nan 8.270 nan 0.000 0.452 124 L N 3.268 124.535 121.223 0.072 0.000 2.341 124 L HA 0.606 4.946 4.340 -0.000 0.000 0.278 124 L C -1.321 175.616 176.870 0.112 0.000 1.005 124 L CA 0.041 54.925 54.840 0.073 0.000 0.818 124 L CB 1.931 44.027 42.059 0.062 0.000 1.259 124 L HN 0.855 nan 8.230 nan 0.000 0.418 125 E N 2.923 123.158 120.200 0.057 0.000 2.372 125 E HA 0.709 5.059 4.350 -0.000 0.000 0.279 125 E C -1.046 175.561 176.600 0.012 0.000 0.946 125 E CA -0.365 56.065 56.400 0.050 0.000 0.769 125 E CB 1.961 31.664 29.700 0.004 0.000 1.230 125 E HN 1.006 nan 8.360 nan 0.000 0.442 126 G N 2.671 111.476 108.800 0.008 0.000 2.392 126 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.677 126 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.677 126 G C -2.613 172.262 174.900 -0.041 0.000 1.334 126 G CA -0.629 44.455 45.100 -0.026 0.000 0.961 126 G HN 0.388 nan 8.290 nan 0.000 0.616 127 P HA 0.090 nan 4.420 nan 0.000 0.225 127 P C 1.400 178.620 177.300 -0.132 0.000 1.148 127 P CA 1.979 65.037 63.100 -0.070 0.000 0.779 127 P CB 0.222 31.885 31.700 -0.062 0.000 0.780 128 A N -1.055 121.633 122.820 -0.220 0.000 2.430 128 A HA 0.514 4.834 4.320 -0.000 0.000 0.243 128 A C 1.992 179.329 177.584 -0.412 0.000 1.254 128 A CA 0.528 52.296 52.037 -0.448 0.000 0.914 128 A CB -0.594 17.930 19.000 -0.794 0.000 0.998 128 A HN 0.119 nan 8.150 nan 0.000 0.515 129 A N 0.172 122.869 122.820 -0.205 0.000 1.930 129 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 129 A C 2.361 179.757 177.584 -0.313 0.000 1.175 129 A CA 1.690 53.616 52.037 -0.185 0.000 0.627 129 A CB -0.682 18.325 19.000 0.011 0.000 0.815 129 A HN 0.980 nan 8.150 nan 0.000 0.443 130 A N 0.088 122.754 122.820 -0.256 0.000 1.930 130 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 130 A C 2.048 179.504 177.584 -0.212 0.000 1.175 130 A CA 1.364 53.209 52.037 -0.321 0.000 0.627 130 A CB -0.657 18.274 19.000 -0.114 0.000 0.815 130 A HN 0.485 nan 8.150 nan 0.000 0.443 131 L N -0.569 120.535 121.223 -0.198 0.000 2.261 131 L HA -0.174 4.166 4.340 -0.000 0.000 0.216 131 L C 2.293 179.174 176.870 0.018 0.000 1.114 131 L CA 0.847 55.618 54.840 -0.115 0.000 0.777 131 L CB -0.626 41.265 42.059 -0.280 0.000 0.910 131 L HN 0.258 nan 8.230 nan 0.000 0.440 132 V N -0.326 119.539 119.914 -0.082 0.000 2.374 132 V HA -0.145 3.975 4.120 -0.000 0.000 0.241 132 V C 2.281 178.453 176.094 0.130 0.000 1.034 132 V CA 0.992 63.341 62.300 0.080 0.000 1.037 132 V CB -0.052 31.772 31.823 0.002 0.000 0.682 132 V HN 0.277 nan 8.190 nan 0.000 0.463 133 L N 0.807 122.005 121.223 -0.042 0.000 2.131 133 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 133 L C 2.636 179.502 176.870 -0.006 0.000 1.092 133 L CA 1.798 56.594 54.840 -0.073 0.000 0.759 133 L CB -0.640 41.158 42.059 -0.436 0.000 0.903 133 L HN 0.438 nan 8.230 nan 0.000 0.435 134 R N 0.341 120.837 120.500 -0.008 0.000 2.339 134 R HA -0.107 4.233 4.340 -0.000 0.000 0.199 134 R C 1.636 177.997 176.300 0.102 0.000 1.018 134 R CA 0.744 56.858 56.100 0.023 0.000 1.036 134 R CB -0.313 30.001 30.300 0.023 0.000 0.899 134 R HN 0.275 nan 8.270 nan 0.000 0.473 135 K N 0.733 121.261 120.400 0.214 0.000 2.432 135 K HA 0.009 4.329 4.320 -0.000 0.000 0.196 135 K C 0.976 177.799 176.600 0.370 0.000 1.038 135 K CA 1.227 57.702 56.287 0.312 0.000 0.986 135 K CB 0.423 33.128 32.500 0.343 0.000 0.782 135 K HN 0.414 nan 8.250 nan 0.000 0.485 136 S N -2.021 113.782 115.700 0.172 0.000 2.615 136 S HA 0.060 4.530 4.470 -0.000 0.000 0.277 136 S C 0.117 174.637 174.600 -0.133 0.000 1.068 136 S CA -0.724 57.439 58.200 -0.061 0.000 1.315 136 S CB -0.099 62.822 63.200 -0.464 0.000 1.193 136 S HN 0.182 nan 8.310 nan 0.000 0.656 137 C N 5.269 124.507 119.300 -0.104 0.000 2.415 137 C HA 0.642 5.102 4.460 -0.000 0.000 0.369 137 C C -0.983 173.993 174.990 -0.024 0.000 1.279 137 C CA -1.454 57.511 59.018 -0.089 0.000 1.886 137 C CB 0.960 28.634 27.740 -0.112 0.000 2.468 137 C HN 0.478 nan 8.230 nan 0.000 0.553 138 P HA 0.111 nan 4.420 nan 0.000 0.240 138 P C 0.373 177.703 177.300 0.050 0.000 1.190 138 P CA 0.486 63.597 63.100 0.019 0.000 0.781 138 P CB 0.040 31.746 31.700 0.010 0.000 0.931 139 A N 0.891 123.758 122.820 0.078 0.000 2.366 139 A HA 0.171 4.491 4.320 -0.000 0.000 0.249 139 A C 0.071 177.751 177.584 0.159 0.000 1.084 139 A CA -0.136 51.988 52.037 0.145 0.000 0.794 139 A CB -0.272 18.888 19.000 0.266 0.000 1.034 139 A HN -0.037 nan 8.150 nan 0.000 0.491 140 D N 0.916 121.432 120.400 0.192 0.000 2.336 140 D HA 0.328 4.968 4.640 -0.000 0.000 0.249 140 D C 0.342 176.850 176.300 0.348 0.000 1.213 140 D CA 0.100 54.223 54.000 0.205 0.000 0.870 140 D CB 0.372 41.266 40.800 0.158 0.000 1.076 140 D HN 0.363 nan 8.370 nan 0.000 0.483 141 L N 3.264 124.654 121.223 0.278 0.000 2.693 141 L HA 0.118 4.458 4.340 -0.000 0.000 0.235 141 L C 1.262 178.310 176.870 0.296 0.000 1.127 141 L CA -0.441 54.564 54.840 0.275 0.000 0.914 141 L CB -0.193 41.854 42.059 -0.019 0.000 1.193 141 L HN 0.478 nan 8.230 nan 0.000 0.502 142 H N 2.659 121.844 119.070 0.192 0.000 2.948 142 H HA -0.006 4.550 4.556 -0.000 0.000 0.351 142 H C -1.624 173.815 175.328 0.184 0.000 1.079 142 H CA -0.712 55.429 56.048 0.154 0.000 1.407 142 H CB 1.616 31.445 29.762 0.112 0.000 1.373 142 H HN -0.113 nan 8.280 nan 0.000 0.605 143 P HA -0.074 nan 4.420 nan 0.000 0.218 143 P C 1.218 178.652 177.300 0.224 0.000 1.149 143 P CA 1.386 64.531 63.100 0.075 0.000 0.817 143 P CB 0.122 31.783 31.700 -0.064 0.000 0.785 144 R N -0.455 120.319 120.500 0.456 0.000 2.241 144 R HA -0.079 4.261 4.340 -0.000 0.000 0.224 144 R C 1.576 177.990 176.300 0.190 0.000 1.101 144 R CA 0.924 57.188 56.100 0.272 0.000 0.995 144 R CB -0.154 30.262 30.300 0.193 0.000 0.870 144 R HN 0.284 nan 8.270 nan 0.000 0.463 145 E N -1.448 118.896 120.200 0.241 0.000 2.414 145 E HA 0.069 4.419 4.350 -0.000 0.000 0.208 145 E C -0.371 176.333 176.600 0.174 0.000 0.820 145 E CA 0.087 56.584 56.400 0.162 0.000 1.143 145 E CB 0.441 30.234 29.700 0.154 0.000 1.150 145 E HN 0.125 nan 8.360 nan 0.000 0.540 146 F N 2.130 122.162 119.950 0.137 0.000 2.311 146 F HA 0.504 5.031 4.527 -0.000 0.000 0.371 146 F C 0.586 176.434 175.800 0.081 0.000 1.083 146 F CA -0.719 57.366 58.000 0.140 0.000 1.113 146 F CB 0.807 39.958 39.000 0.251 0.000 1.349 146 F HN -0.138 nan 8.300 nan 0.000 0.470 147 G N 3.373 112.330 108.800 0.261 0.000 2.562 147 G HA2 0.394 4.354 3.960 -0.000 0.000 0.275 147 G HA3 0.394 4.354 3.960 -0.000 0.000 0.275 147 G C -0.694 174.301 174.900 0.158 0.000 1.196 147 G CA -0.634 44.563 45.100 0.162 0.000 0.908 147 G HN 0.384 nan 8.290 nan 0.000 0.524 148 V N 1.599 121.543 119.914 0.050 0.000 2.655 148 V HA 0.071 4.191 4.120 -0.000 0.000 0.300 148 V C 0.931 177.061 176.094 0.061 0.000 1.044 148 V CA 0.484 62.777 62.300 -0.012 0.000 1.095 148 V CB 0.829 32.623 31.823 -0.048 0.000 0.952 148 V HN 0.989 nan 8.190 nan 0.000 0.485 149 N N 3.110 121.876 118.700 0.110 0.000 2.780 149 N HA -0.158 4.582 4.740 -0.000 0.000 0.247 149 N C -0.360 175.307 175.510 0.263 0.000 1.076 149 N CA 0.632 53.843 53.050 0.268 0.000 0.688 149 N CB -0.444 38.163 38.487 0.200 0.000 0.957 149 N HN 0.741 nan 8.380 nan 0.000 0.551 150 R N -0.324 120.376 120.500 0.334 0.000 2.837 150 R HA 0.916 5.256 4.340 -0.000 0.000 0.271 150 R C -0.776 175.738 176.300 0.357 0.000 0.993 150 R CA -0.364 55.844 56.100 0.181 0.000 0.931 150 R CB 1.906 32.199 30.300 -0.012 0.000 1.206 150 R HN 0.210 nan 8.270 nan 0.000 0.474 151 A N 2.050 124.955 122.820 0.141 0.000 2.547 151 A HA 0.719 5.039 4.320 -0.000 0.000 0.297 151 A C -0.775 176.900 177.584 0.152 0.000 1.056 151 A CA -0.791 51.387 52.037 0.236 0.000 0.688 151 A CB 1.351 20.307 19.000 -0.073 0.000 1.282 151 A HN 0.733 nan 8.150 nan 0.000 0.400 152 I N -1.086 119.632 120.570 0.248 0.000 2.969 152 I HA 0.799 4.969 4.170 -0.000 0.000 0.307 152 I C 0.144 176.364 176.117 0.172 0.000 1.149 152 I CA -0.836 60.568 61.300 0.173 0.000 1.008 152 I CB 2.266 40.342 38.000 0.127 0.000 1.232 152 I HN 0.627 nan 8.210 nan 0.000 0.435 153 T N 0.517 115.149 114.554 0.129 0.000 2.919 153 T HA 0.525 4.875 4.350 -0.000 0.000 0.302 153 T C 0.010 174.760 174.700 0.083 0.000 1.031 153 T CA -0.081 62.069 62.100 0.083 0.000 1.127 153 T CB 1.440 70.339 68.868 0.051 0.000 0.952 153 T HN 0.985 nan 8.240 nan 0.000 0.540 154 T N 0.164 114.750 114.554 0.053 0.000 2.676 154 T HA 0.543 4.893 4.350 -0.000 0.000 0.299 154 T C -1.655 173.036 174.700 -0.015 0.000 1.657 154 T CA -0.293 61.831 62.100 0.040 0.000 0.985 154 T CB 0.989 69.912 68.868 0.092 0.000 1.926 154 T HN 1.044 nan 8.240 nan 0.000 0.456 155 S N 0.613 116.288 115.700 -0.042 0.000 2.569 155 S HA 0.875 5.345 4.470 -0.000 0.000 0.280 155 S C -2.056 172.451 174.600 -0.155 0.000 1.111 155 S CA -0.633 57.508 58.200 -0.099 0.000 0.887 155 S CB 1.404 64.548 63.200 -0.093 0.000 1.095 155 S HN 0.761 nan 8.310 nan 0.000 0.476 156 L N 2.878 123.964 121.223 -0.230 0.000 2.592 156 L HA 0.570 4.910 4.340 -0.000 0.000 0.258 156 L C 0.129 176.690 176.870 -0.515 0.000 0.926 156 L CA 0.374 54.980 54.840 -0.389 0.000 0.885 156 L CB 1.449 43.331 42.059 -0.294 0.000 1.380 156 L HN 1.515 nan 8.230 nan 0.000 0.415 157 A N 3.891 126.097 122.820 -1.023 0.000 2.799 157 A HA -0.245 4.075 4.320 -0.000 0.000 0.287 157 A C 0.885 178.318 177.584 -0.253 0.000 1.484 157 A CA 1.341 52.787 52.037 -0.984 0.000 0.813 157 A CB -1.858 16.793 19.000 -0.581 0.000 1.009 157 A HN 1.170 nan 8.150 nan 0.000 0.545 158 N N -3.031 115.520 118.700 -0.247 0.000 2.828 158 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 158 N C 0.073 175.511 175.510 -0.120 0.000 1.044 158 N CA 2.041 55.023 53.050 -0.114 0.000 0.851 158 N CB -2.030 36.442 38.487 -0.026 0.000 1.136 158 N HN 1.709 nan 8.380 nan 0.000 0.572 159 I N -3.679 116.794 120.570 -0.162 0.000 2.846 159 I HA 0.662 4.832 4.170 -0.000 0.000 0.307 159 I C -2.565 173.422 176.117 -0.217 0.000 1.053 159 I CA -2.447 58.716 61.300 -0.229 0.000 1.050 159 I CB 2.427 40.225 38.000 -0.337 0.000 1.239 159 I HN -0.333 nan 8.210 nan 0.000 0.439 160 P HA 0.150 nan 4.420 nan 0.000 0.267 160 P C -0.571 176.630 177.300 -0.165 0.000 1.209 160 P CA 0.065 63.060 63.100 -0.174 0.000 0.763 160 P CB 0.957 32.552 31.700 -0.175 0.000 0.816 161 V N 1.512 121.374 119.914 -0.087 0.000 3.181 161 V HA 0.571 4.691 4.120 -0.000 0.000 0.308 161 V C -0.756 175.351 176.094 0.021 0.000 1.214 161 V CA -1.294 60.984 62.300 -0.036 0.000 1.053 161 V CB 1.855 33.667 31.823 -0.018 0.000 1.069 161 V HN 0.193 nan 8.190 nan 0.000 0.441 162 L N 2.125 123.389 121.223 0.067 0.000 2.325 162 L HA 0.696 5.036 4.340 -0.000 0.000 0.279 162 L C -0.732 176.254 176.870 0.194 0.000 1.054 162 L CA -0.581 54.334 54.840 0.124 0.000 0.804 162 L CB 1.558 43.689 42.059 0.121 0.000 1.200 162 L HN 0.637 nan 8.230 nan 0.000 0.436 163 L N 2.902 124.288 121.223 0.271 0.000 2.381 163 L HA 0.589 4.929 4.340 -0.000 0.000 0.274 163 L C -1.665 175.540 176.870 0.558 0.000 0.988 163 L CA -0.103 54.954 54.840 0.362 0.000 0.824 163 L CB 1.794 44.028 42.059 0.291 0.000 1.263 163 L HN 0.572 nan 8.230 nan 0.000 0.410 164 W N 6.485 127.966 121.300 0.301 0.000 2.619 164 W HA 0.505 5.165 4.660 -0.000 0.000 0.327 164 W C -0.896 175.686 176.519 0.105 0.000 1.027 164 W CA -1.196 56.299 57.345 0.249 0.000 1.233 164 W CB 1.113 30.666 29.460 0.155 0.000 1.370 164 W HN 0.646 nan 8.180 nan 0.000 0.453 165 R N 3.732 124.359 120.500 0.212 0.000 2.242 165 R HA 0.174 4.514 4.340 -0.000 0.000 0.334 165 R C 1.153 177.226 176.300 -0.379 0.000 1.071 165 R CA 0.909 56.638 56.100 -0.618 0.000 0.922 165 R CB 0.780 30.523 30.300 -0.929 0.000 1.023 165 R HN 0.643 nan 8.270 nan 0.000 0.458 166 T N 0.000 114.181 114.554 -0.621 0.000 3.037 166 T HA 0.271 4.621 4.350 -0.000 0.000 0.251 166 T C 0.770 175.258 174.700 -0.353 0.000 1.079 166 T CA 0.288 62.047 62.100 -0.568 0.000 1.067 166 T CB 0.688 69.079 68.868 -0.795 0.000 0.948 166 T HN 0.543 nan 8.240 nan 0.000 0.496 167 G N -0.257 108.309 108.800 -0.389 0.000 2.645 167 G HA2 0.436 4.396 3.960 -0.000 0.000 0.292 167 G HA3 0.436 4.396 3.960 -0.000 0.000 0.292 167 G C 0.027 174.751 174.900 -0.292 0.000 1.415 167 G CA -0.185 44.755 45.100 -0.266 0.000 0.785 167 G HN 0.001 nan 8.290 nan 0.000 0.483 168 E N -1.182 118.908 120.200 -0.184 0.000 2.114 168 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 168 E C 0.770 177.275 176.600 -0.157 0.000 1.008 168 E CA 1.660 57.971 56.400 -0.147 0.000 0.810 168 E CB 0.168 29.816 29.700 -0.086 0.000 0.739 168 E HN 0.221 nan 8.360 nan 0.000 0.456 169 Q N 0.172 119.887 119.800 -0.142 0.000 2.632 169 Q HA 0.167 4.507 4.340 -0.000 0.000 0.352 169 Q C -1.757 174.204 176.000 -0.066 0.000 0.821 169 Q CA -0.286 55.488 55.803 -0.049 0.000 1.060 169 Q CB 1.241 30.005 28.738 0.044 0.000 1.429 169 Q HN 0.123 nan 8.270 nan 0.000 0.391 170 S N -1.137 114.381 115.700 -0.302 0.000 2.536 170 S HA 0.874 5.344 4.470 -0.000 0.000 0.298 170 S C -0.911 173.374 174.600 -0.526 0.000 1.083 170 S CA -0.729 57.331 58.200 -0.234 0.000 0.995 170 S CB 1.382 64.468 63.200 -0.191 0.000 1.058 170 S HN 0.287 nan 8.310 nan 0.000 0.488 171 W N 0.419 121.622 121.300 -0.162 0.000 3.138 171 W HA 0.594 5.254 4.660 -0.000 0.000 0.331 171 W C -0.099 176.337 176.519 -0.138 0.000 1.166 171 W CA -0.800 56.453 57.345 -0.153 0.000 1.212 171 W CB 1.712 31.101 29.460 -0.118 0.000 1.399 171 W HN 0.484 nan 8.180 nan 0.000 0.514 172 R N 2.234 122.793 120.500 0.100 0.000 2.664 172 R HA 0.812 5.152 4.340 -0.000 0.000 0.286 172 R C -0.974 175.465 176.300 0.232 0.000 0.967 172 R CA -1.094 55.078 56.100 0.121 0.000 0.933 172 R CB 1.931 32.249 30.300 0.031 0.000 1.146 172 R HN 0.438 nan 8.270 nan 0.000 0.468 173 I N 2.931 123.603 120.570 0.170 0.000 2.498 173 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 173 I C -1.141 175.053 176.117 0.128 0.000 1.032 173 I CA -0.852 60.537 61.300 0.148 0.000 1.073 173 I CB 1.916 39.973 38.000 0.094 0.000 1.251 173 I HN 0.252 nan 8.210 nan 0.000 0.426 174 L N 8.243 129.541 121.223 0.124 0.000 2.442 174 L HA 0.499 4.839 4.340 -0.000 0.000 0.261 174 L C -2.488 174.420 176.870 0.063 0.000 1.000 174 L CA -1.175 53.727 54.840 0.104 0.000 0.882 174 L CB 1.231 43.368 42.059 0.131 0.000 1.207 174 L HN 0.293 nan 8.230 nan 0.000 0.443 175 P HA 0.384 nan 4.420 nan 0.000 0.282 175 P C -0.407 176.934 177.300 0.067 0.000 1.259 175 P CA -0.852 62.262 63.100 0.023 0.000 0.826 175 P CB 0.946 32.685 31.700 0.066 0.000 1.064 176 R N 0.429 120.964 120.500 0.057 0.000 2.756 176 R HA 0.180 4.520 4.340 -0.000 0.000 0.264 176 R C 1.684 178.144 176.300 0.266 0.000 1.026 176 R CA 0.283 56.483 56.100 0.167 0.000 1.121 176 R CB -0.142 30.285 30.300 0.212 0.000 0.999 176 R HN 0.513 nan 8.270 nan 0.000 0.449 177 A N 1.521 124.447 122.820 0.177 0.000 1.877 177 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 177 A C 2.071 179.729 177.584 0.123 0.000 1.186 177 A CA 1.881 53.995 52.037 0.128 0.000 0.620 177 A CB -0.795 18.255 19.000 0.083 0.000 0.822 177 A HN 0.847 nan 8.150 nan 0.000 0.443 178 S N -1.232 114.519 115.700 0.084 0.000 2.462 178 S HA -0.111 4.359 4.470 -0.000 0.000 0.243 178 S C 1.106 175.642 174.600 -0.107 0.000 1.003 178 S CA 1.301 59.470 58.200 -0.051 0.000 0.970 178 S CB -0.696 62.399 63.200 -0.176 0.000 0.762 178 S HN 0.401 nan 8.310 nan 0.000 0.510 179 F N 1.532 121.504 119.950 0.038 0.000 2.641 179 F HA 0.301 4.828 4.527 0.000 0.000 0.302 179 F C 2.148 178.000 175.800 0.087 0.000 1.098 179 F CA -0.099 57.935 58.000 0.056 0.000 1.318 179 F CB -0.157 38.859 39.000 0.028 0.000 1.035 179 F HN 0.135 nan 8.300 nan 0.000 0.551 180 T N -0.601 114.071 114.554 0.197 0.000 2.777 180 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 180 T C 1.947 176.690 174.700 0.071 0.000 1.040 180 T CA 1.610 63.791 62.100 0.135 0.000 1.141 180 T CB -0.070 68.858 68.868 0.100 0.000 0.868 180 T HN 0.403 nan 8.240 nan 0.000 0.444 181 E N 0.344 120.570 120.200 0.045 0.000 2.046 181 E HA -0.199 4.151 4.350 -0.000 0.000 0.190 181 E C 2.083 178.573 176.600 -0.184 0.000 0.982 181 E CA 0.668 56.983 56.400 -0.143 0.000 0.800 181 E CB -0.224 29.437 29.700 -0.065 0.000 0.756 181 E HN 0.573 nan 8.360 nan 0.000 0.449 182 H N 0.075 119.140 119.070 -0.010 0.000 2.278 182 H HA -0.186 4.370 4.556 0.000 0.000 0.287 182 H C 1.761 177.195 175.328 0.176 0.000 1.107 182 H CA 2.544 58.671 56.048 0.133 0.000 1.192 182 H CB -0.205 29.671 29.762 0.190 0.000 1.346 182 H HN 0.255 nan 8.280 nan 0.000 0.478 183 T N 0.488 115.150 114.554 0.181 0.000 2.857 183 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 183 T C 2.376 177.156 174.700 0.133 0.000 1.048 183 T CA 1.038 63.234 62.100 0.160 0.000 1.139 183 T CB -0.317 68.650 68.868 0.165 0.000 0.874 183 T HN 0.138 nan 8.240 nan 0.000 0.455 184 V N 1.223 121.160 119.914 0.039 0.000 2.307 184 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 184 V C 2.489 178.617 176.094 0.056 0.000 1.045 184 V CA 1.597 63.902 62.300 0.008 0.000 1.024 184 V CB -0.648 31.112 31.823 -0.104 0.000 0.651 184 V HN 0.486 nan 8.190 nan 0.000 0.449 185 H N -1.740 117.333 119.070 0.005 0.000 2.290 185 H HA -0.241 4.315 4.556 -0.000 0.000 0.298 185 H C 1.911 177.206 175.328 -0.055 0.000 1.087 185 H CA 1.908 57.936 56.048 -0.033 0.000 1.291 185 H CB -0.639 29.102 29.762 -0.035 0.000 1.369 185 H HN 0.624 nan 8.280 nan 0.000 0.492 186 W N 1.310 122.574 121.300 -0.060 0.000 2.318 186 W HA -0.220 4.440 4.660 -0.000 0.000 0.313 186 W C 2.317 178.813 176.519 -0.037 0.000 1.221 186 W CA 1.630 58.918 57.345 -0.095 0.000 1.266 186 W CB -0.626 28.728 29.460 -0.176 0.000 1.150 186 W HN 0.093 nan 8.180 nan 0.000 0.496 187 L N -0.105 121.234 121.223 0.194 0.000 2.046 187 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 187 L C 2.424 179.232 176.870 -0.104 0.000 1.077 187 L CA 1.468 56.353 54.840 0.076 0.000 0.747 187 L CB -0.757 41.410 42.059 0.180 0.000 0.896 187 L HN 0.050 nan 8.230 nan 0.000 0.432 188 I N -0.563 119.974 120.570 -0.056 0.000 2.202 188 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 188 I C 2.383 178.415 176.117 -0.141 0.000 1.091 188 I CA 1.399 62.661 61.300 -0.063 0.000 1.368 188 I CB -0.450 37.544 38.000 -0.011 0.000 1.058 188 I HN 0.383 nan 8.210 nan 0.000 0.410 189 D N 1.395 121.671 120.400 -0.207 0.000 2.149 189 D HA -0.211 4.429 4.640 -0.000 0.000 0.198 189 D C 2.075 178.151 176.300 -0.373 0.000 0.990 189 D CA 1.605 55.435 54.000 -0.283 0.000 0.839 189 D CB 0.308 40.915 40.800 -0.322 0.000 0.948 189 D HN 0.371 nan 8.370 nan 0.000 0.460 190 A N 0.063 122.559 122.820 -0.541 0.000 2.067 190 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 190 A C 2.239 179.734 177.584 -0.150 0.000 1.156 190 A CA 0.514 52.251 52.037 -0.501 0.000 0.683 190 A CB -0.336 18.133 19.000 -0.886 0.000 0.808 190 A HN 0.252 nan 8.150 nan 0.000 0.455 191 M N 0.364 119.923 119.600 -0.070 0.000 2.419 191 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 191 M C 2.300 178.640 176.300 0.067 0.000 1.082 191 M CA 1.327 56.708 55.300 0.134 0.000 1.119 191 M CB -0.189 32.447 32.600 0.059 0.000 1.398 191 M HN 0.577 nan 8.290 nan 0.000 0.453 192 S N 0.402 116.047 115.700 -0.092 0.000 2.382 192 S HA -0.228 4.242 4.470 -0.000 0.000 0.228 192 S C 1.726 176.205 174.600 -0.201 0.000 1.027 192 S CA 1.532 59.662 58.200 -0.116 0.000 0.991 192 S CB -0.645 62.478 63.200 -0.128 0.000 0.823 192 S HN 0.617 nan 8.310 nan 0.000 0.469 193 E N 0.946 120.904 120.200 -0.403 0.000 2.147 193 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 193 E C 1.303 177.594 176.600 -0.514 0.000 1.005 193 E CA 1.615 57.672 56.400 -0.573 0.000 0.810 193 E CB -0.380 28.726 29.700 -0.990 0.000 0.736 193 E HN 0.748 nan 8.360 nan 0.000 0.460 194 F N 0.600 120.515 119.950 -0.059 0.000 2.661 194 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 194 F C 2.608 178.386 175.800 -0.038 0.000 1.137 194 F CA 0.725 58.699 58.000 -0.045 0.000 1.454 194 F CB 0.029 39.002 39.000 -0.044 0.000 1.103 194 F HN 0.074 nan 8.300 nan 0.000 0.577 195 S N 0.096 115.830 115.700 0.057 0.000 2.436 195 S HA 0.180 4.650 4.470 -0.000 0.000 0.228 195 S C 1.300 175.895 174.600 -0.008 0.000 1.014 195 S CA 0.131 58.344 58.200 0.023 0.000 0.950 195 S CB -0.640 62.563 63.200 0.005 0.000 0.784 195 S HN 0.161 nan 8.310 nan 0.000 0.504 196 A N 1.923 124.715 122.820 -0.045 0.000 2.366 196 A HA 0.713 5.033 4.320 -0.000 0.000 0.249 196 A C 0.714 178.278 177.584 -0.032 0.000 1.084 196 A CA -0.163 51.844 52.037 -0.051 0.000 0.794 196 A CB -0.386 18.564 19.000 -0.083 0.000 1.034 196 A HN 0.823 nan 8.150 nan 0.000 0.491 197 A N 0.795 123.598 122.820 -0.027 0.000 2.507 197 A HA 0.344 4.664 4.320 -0.000 0.000 0.235 197 A C 0.456 178.026 177.584 -0.023 0.000 1.070 197 A CA 0.025 52.052 52.037 -0.017 0.000 0.768 197 A CB -0.184 18.806 19.000 -0.016 0.000 1.011 197 A HN 0.836 nan 8.150 nan 0.000 0.502 198 E N -0.165 120.030 120.200 -0.008 0.000 2.392 198 E HA 0.278 4.628 4.350 -0.000 0.000 0.259 198 E C 0.343 176.933 176.600 -0.016 0.000 1.108 198 E CA -0.218 56.177 56.400 -0.009 0.000 0.916 198 E CB 0.947 30.652 29.700 0.009 0.000 0.989 198 E HN 0.641 nan 8.360 nan 0.000 0.432 199 V N 0.263 120.165 119.914 -0.020 0.000 2.924 199 V HA 0.600 4.720 4.120 -0.000 0.000 0.305 199 V C 0.035 176.122 176.094 -0.011 0.000 1.073 199 V CA 0.537 62.825 62.300 -0.020 0.000 1.098 199 V CB 0.227 32.035 31.823 -0.025 0.000 1.000 199 V HN 0.966 nan 8.190 nan 0.000 0.484 200 A N 0.000 122.813 122.820 -0.011 0.000 2.254 200 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 200 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 200 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486