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 3lub_1_G DATA FIRST_RESID 2 DATA SEQUENCE NKEVDLSVSC LGKVKELKYD VIILPWGATE PHNLHLPYLT DCILPHDIAV DATA SEQUENCE EAAELALSRS GVRCXVXPPV PFGAHNPGQR ELPFCIHTRY ATQQAILEDI DATA SEQUENCE VSSLHVQGFR KLLILSGHGG NNFKGXIRDL AFEYPDFLIA AANWFEVVSP DATA SEQUENCE KGYFEAEIDD HAGESETSVX XHYHPELVNL AEAGDGESKP FAIASLNEKV DATA SEQUENCE AWVPRHWDKA TVDSGVGNPK KATAEKGERY VKPIVEKLAG LFEEXAQHDL DATA SEQUENCE YE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.527 175.510 0.028 0.000 1.280 2 N CA 0.000 53.063 53.050 0.022 0.000 0.885 2 N CB 0.000 38.497 38.487 0.016 0.000 1.341 3 K N 0.616 121.033 120.400 0.029 0.000 2.362 3 K HA -0.093 4.227 4.320 -0.000 0.000 0.200 3 K C 1.159 177.793 176.600 0.057 0.000 1.046 3 K CA 0.726 57.033 56.287 0.033 0.000 0.952 3 K CB 0.465 32.981 32.500 0.027 0.000 0.753 3 K HN 0.537 nan 8.250 nan 0.000 0.466 4 E N 0.739 120.978 120.200 0.066 0.000 2.152 4 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 4 E C 1.379 178.083 176.600 0.174 0.000 0.983 4 E CA 1.160 57.628 56.400 0.113 0.000 0.818 4 E CB 0.453 30.188 29.700 0.059 0.000 0.758 4 E HN 0.201 nan 8.360 nan 0.000 0.467 5 V N -2.552 117.419 119.914 0.095 0.000 3.398 5 V HA 0.274 4.394 4.120 -0.000 0.000 0.298 5 V C -0.371 175.724 176.094 0.001 0.000 1.496 5 V CA -0.365 61.982 62.300 0.078 0.000 1.044 5 V CB 0.981 32.833 31.823 0.048 0.000 0.880 5 V HN -0.027 nan 8.190 nan 0.000 0.443 6 D N 0.537 120.941 120.400 0.007 0.000 2.420 6 D HA 0.349 4.989 4.640 -0.000 0.000 0.255 6 D C 0.616 176.929 176.300 0.021 0.000 1.185 6 D CA -0.447 53.564 54.000 0.018 0.000 0.904 6 D CB 1.649 42.478 40.800 0.048 0.000 1.102 6 D HN 0.123 nan 8.370 nan 0.000 0.534 7 L N 2.759 123.974 121.223 -0.012 0.000 2.191 7 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 7 L C 1.887 178.743 176.870 -0.024 0.000 1.103 7 L CA 1.459 56.273 54.840 -0.044 0.000 0.769 7 L CB -0.201 41.807 42.059 -0.085 0.000 0.908 7 L HN 0.295 nan 8.230 nan 0.000 0.438 8 S N -1.195 114.506 115.700 0.002 0.000 2.440 8 S HA -0.144 4.326 4.470 -0.000 0.000 0.240 8 S C 1.553 176.137 174.600 -0.026 0.000 1.014 8 S CA 1.477 59.657 58.200 -0.033 0.000 0.980 8 S CB -0.332 62.822 63.200 -0.077 0.000 0.775 8 S HN 0.540 nan 8.310 nan 0.000 0.499 9 V N -2.693 117.221 119.914 0.000 0.000 3.432 9 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 9 V C 0.545 176.639 176.094 -0.001 0.000 1.464 9 V CA -0.330 61.969 62.300 -0.002 0.000 1.046 9 V CB 0.275 32.105 31.823 0.011 0.000 0.887 9 V HN 0.221 nan 8.190 nan 0.000 0.441 10 S N 0.721 116.418 115.700 -0.004 0.000 2.645 10 S HA 0.654 5.124 4.470 -0.000 0.000 0.266 10 S C 0.145 174.740 174.600 -0.008 0.000 1.258 10 S CA 0.321 58.520 58.200 -0.002 0.000 0.990 10 S CB 1.098 64.295 63.200 -0.005 0.000 0.967 10 S HN 1.102 nan 8.310 nan 0.000 0.556 11 C N 2.026 121.325 119.300 -0.000 0.000 3.171 11 C HA 0.611 5.071 4.460 -0.000 0.000 0.308 11 C C 1.227 176.220 174.990 0.005 0.000 1.334 11 C CA -0.899 58.118 59.018 -0.002 0.000 1.473 11 C CB 0.158 27.899 27.740 0.001 0.000 1.866 11 C HN 0.847 nan 8.230 nan 0.000 0.465 12 L N 2.560 123.785 121.223 0.004 0.000 2.046 12 L HA 0.172 4.512 4.340 -0.000 0.000 0.208 12 L C 2.321 179.205 176.870 0.024 0.000 1.077 12 L CA 2.813 57.660 54.840 0.011 0.000 0.747 12 L CB -1.104 40.960 42.059 0.008 0.000 0.896 12 L HN 1.055 nan 8.230 nan 0.000 0.432 13 G N -0.950 107.861 108.800 0.019 0.000 2.462 13 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 13 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 13 G C 1.681 176.601 174.900 0.033 0.000 1.121 13 G CA 1.006 46.120 45.100 0.023 0.000 0.758 13 G HN 0.408 nan 8.290 nan 0.000 0.559 14 K N 0.545 120.968 120.400 0.038 0.000 2.186 14 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 14 K C 2.296 178.950 176.600 0.090 0.000 1.052 14 K CA 1.311 57.629 56.287 0.052 0.000 0.965 14 K CB -0.103 32.425 32.500 0.046 0.000 0.746 14 K HN 0.308 nan 8.250 nan 0.000 0.457 15 V N -1.202 118.774 119.914 0.103 0.000 3.565 15 V HA 0.128 4.248 4.120 -0.000 0.000 0.260 15 V C 1.780 177.989 176.094 0.192 0.000 1.231 15 V CA 0.781 63.197 62.300 0.193 0.000 1.100 15 V CB -0.233 31.650 31.823 0.100 0.000 0.807 15 V HN 0.316 nan 8.190 nan 0.000 0.454 16 K N 0.604 121.069 120.400 0.107 0.000 2.148 16 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 16 K C 1.428 178.080 176.600 0.087 0.000 1.050 16 K CA 1.712 58.052 56.287 0.088 0.000 0.942 16 K CB -0.195 32.335 32.500 0.050 0.000 0.724 16 K HN 0.425 nan 8.250 nan 0.000 0.446 17 E N 0.886 121.130 120.200 0.074 0.000 2.444 17 E HA 0.209 4.559 4.350 -0.000 0.000 0.191 17 E C -0.008 176.619 176.600 0.045 0.000 1.041 17 E CA 0.029 56.459 56.400 0.050 0.000 0.883 17 E CB 0.243 29.960 29.700 0.028 0.000 1.024 17 E HN 0.346 nan 8.360 nan 0.000 0.470 18 L N 0.683 121.954 121.223 0.080 0.000 2.344 18 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 18 L C 0.479 177.361 176.870 0.020 0.000 1.035 18 L CA -0.729 54.106 54.840 -0.008 0.000 0.807 18 L CB 1.598 43.599 42.059 -0.097 0.000 1.237 18 L HN -0.248 nan 8.230 nan 0.000 0.442 19 K N 1.726 122.068 120.400 -0.096 0.000 2.201 19 K HA 0.362 4.682 4.320 -0.000 0.000 0.278 19 K C -1.702 174.801 176.600 -0.161 0.000 1.027 19 K CA -0.392 55.882 56.287 -0.021 0.000 0.909 19 K CB 0.759 33.242 32.500 -0.027 0.000 1.062 19 K HN 0.338 nan 8.250 nan 0.000 0.465 20 Y N 2.400 122.767 120.300 0.111 0.000 2.364 20 Y HA 0.151 4.701 4.550 -0.000 0.000 0.340 20 Y C 0.699 176.630 175.900 0.051 0.000 0.975 20 Y CA -0.508 57.617 58.100 0.041 0.000 1.089 20 Y CB 1.921 40.354 38.460 -0.045 0.000 1.192 20 Y HN 0.698 nan 8.280 nan 0.000 0.454 21 D N 1.340 121.785 120.400 0.076 0.000 2.259 21 D HA 0.090 4.730 4.640 -0.000 0.000 0.216 21 D C -0.268 176.016 176.300 -0.026 0.000 0.961 21 D CA 1.117 55.136 54.000 0.031 0.000 0.878 21 D CB 0.719 41.516 40.800 -0.005 0.000 1.009 21 D HN 0.174 nan 8.370 nan 0.000 0.490 22 V N 1.878 121.732 119.914 -0.101 0.000 2.876 22 V HA 0.312 4.432 4.120 -0.000 0.000 0.312 22 V C -0.507 175.404 176.094 -0.304 0.000 1.085 22 V CA -0.875 61.302 62.300 -0.205 0.000 0.945 22 V CB 3.099 34.785 31.823 -0.228 0.000 1.017 22 V HN -0.056 nan 8.190 nan 0.000 0.428 23 I N 4.789 125.156 120.570 -0.339 0.000 2.412 23 I HA 0.504 4.674 4.170 -0.000 0.000 0.296 23 I C -0.545 175.389 176.117 -0.305 0.000 0.987 23 I CA -0.534 60.552 61.300 -0.357 0.000 1.180 23 I CB 1.765 39.553 38.000 -0.353 0.000 1.340 23 I HN 0.349 nan 8.210 nan 0.000 0.455 24 I N 6.600 126.988 120.570 -0.303 0.000 2.404 24 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 24 I C -0.401 175.635 176.117 -0.135 0.000 0.992 24 I CA -0.946 60.206 61.300 -0.247 0.000 1.149 24 I CB 1.766 39.579 38.000 -0.311 0.000 1.315 24 I HN 0.299 nan 8.210 nan 0.000 0.446 25 L N 9.236 130.418 121.223 -0.069 0.000 2.324 25 L HA 0.604 4.944 4.340 -0.000 0.000 0.274 25 L C -2.571 174.328 176.870 0.048 0.000 1.012 25 L CA -1.713 53.115 54.840 -0.019 0.000 0.859 25 L CB 1.349 43.414 42.059 0.011 0.000 1.224 25 L HN 0.241 nan 8.230 nan 0.000 0.429 26 P HA 0.131 nan 4.420 nan 0.000 0.276 26 P C -1.488 175.919 177.300 0.179 0.000 1.230 26 P CA -0.080 63.098 63.100 0.130 0.000 0.776 26 P CB 0.435 32.204 31.700 0.115 0.000 0.888 27 W N 4.146 125.504 121.300 0.096 0.000 2.687 27 W HA 0.527 5.187 4.660 -0.000 0.000 0.328 27 W C -0.387 176.275 176.519 0.239 0.000 1.012 27 W CA -0.270 57.163 57.345 0.148 0.000 1.262 27 W CB 2.152 31.703 29.460 0.151 0.000 1.331 27 W HN 0.530 nan 8.180 nan 0.000 0.433 28 G N 2.207 111.292 108.800 0.475 0.000 3.310 28 G HA2 0.819 4.779 3.960 -0.000 0.000 0.176 28 G HA3 0.819 4.779 3.960 -0.000 0.000 0.176 28 G C -1.114 174.009 174.900 0.371 0.000 1.307 28 G CA 0.056 45.398 45.100 0.403 0.000 0.935 28 G HN 0.828 nan 8.290 nan 0.000 0.628 29 A N -2.412 120.523 122.820 0.193 0.000 2.567 29 A HA 0.636 4.956 4.320 -0.000 0.000 0.291 29 A C -1.106 176.544 177.584 0.109 0.000 1.048 29 A CA -0.319 51.792 52.037 0.123 0.000 0.661 29 A CB 0.802 19.752 19.000 -0.085 0.000 1.288 29 A HN 0.770 nan 8.150 nan 0.000 0.424 30 T N 1.538 116.165 114.554 0.123 0.000 2.893 30 T HA 0.619 4.969 4.350 -0.000 0.000 0.324 30 T C -0.735 174.039 174.700 0.124 0.000 1.082 30 T CA -0.035 62.132 62.100 0.112 0.000 0.983 30 T CB 0.364 69.245 68.868 0.021 0.000 1.005 30 T HN 0.608 nan 8.240 nan 0.000 0.475 31 E N 3.637 123.960 120.200 0.205 0.000 2.311 31 E HA 0.337 4.687 4.350 -0.000 0.000 0.281 31 E C -2.962 173.647 176.600 0.015 0.000 0.905 31 E CA -2.452 53.955 56.400 0.012 0.000 0.778 31 E CB 2.133 31.819 29.700 -0.024 0.000 1.240 31 E HN 0.193 nan 8.360 nan 0.000 0.410 32 P HA 0.045 nan 4.420 nan 0.000 0.266 32 P C -1.108 176.176 177.300 -0.027 0.000 1.195 32 P CA 0.267 63.144 63.100 -0.372 0.000 0.768 32 P CB 0.279 31.847 31.700 -0.221 0.000 0.838 33 H N 2.411 121.361 119.070 -0.199 0.000 2.569 33 H HA 0.242 4.798 4.556 -0.000 0.000 0.247 33 H C 0.477 175.700 175.328 -0.174 0.000 1.346 33 H CA -0.154 55.758 56.048 -0.228 0.000 1.502 33 H CB -0.108 29.475 29.762 -0.298 0.000 1.512 33 H HN 0.395 nan 8.280 nan 0.000 0.502 34 N N 0.617 119.344 118.700 0.046 0.000 2.615 34 N HA -0.270 4.470 4.740 -0.000 0.000 0.167 34 N C 0.403 175.988 175.510 0.125 0.000 0.858 34 N CA 1.436 54.570 53.050 0.140 0.000 0.890 34 N CB -0.292 38.370 38.487 0.290 0.000 0.837 34 N HN 0.486 nan 8.380 nan 0.000 0.671 35 L N 0.740 122.087 121.223 0.206 0.000 2.446 35 L HA 0.040 4.380 4.340 -0.000 0.000 0.219 35 L C 1.813 178.785 176.870 0.169 0.000 1.116 35 L CA 0.838 55.766 54.840 0.146 0.000 0.844 35 L CB -0.431 41.696 42.059 0.113 0.000 0.970 35 L HN 0.613 nan 8.230 nan 0.000 0.457 36 H N -1.471 117.607 119.070 0.012 0.000 2.729 36 H HA 0.301 4.857 4.556 -0.000 0.000 0.263 36 H C 0.677 176.012 175.328 0.013 0.000 0.961 36 H CA -0.348 55.711 56.048 0.017 0.000 1.217 36 H CB 0.179 29.953 29.762 0.019 0.000 1.447 36 H HN 0.176 nan 8.280 nan 0.000 0.496 37 L N 2.683 123.639 121.223 -0.446 0.000 2.343 37 L HA 0.394 4.734 4.340 -0.000 0.000 0.275 37 L C -2.204 174.539 176.870 -0.212 0.000 1.056 37 L CA -2.170 52.437 54.840 -0.388 0.000 0.804 37 L CB 1.670 43.428 42.059 -0.503 0.000 1.203 37 L HN -0.017 nan 8.230 nan 0.000 0.440 38 P HA -0.014 nan 4.420 nan 0.000 0.267 38 P C -0.058 177.180 177.300 -0.104 0.000 1.200 38 P CA 0.034 63.079 63.100 -0.091 0.000 0.772 38 P CB 0.339 31.980 31.700 -0.099 0.000 0.855 39 Y N 0.837 121.107 120.300 -0.051 0.000 2.241 39 Y HA -0.140 4.410 4.550 -0.000 0.000 0.286 39 Y C 1.844 177.720 175.900 -0.040 0.000 1.166 39 Y CA 1.427 59.530 58.100 0.005 0.000 1.203 39 Y CB -0.437 38.031 38.460 0.013 0.000 0.977 39 Y HN 0.256 nan 8.280 nan 0.000 0.529 40 L N -0.696 120.555 121.223 0.047 0.000 2.685 40 L HA 0.002 4.342 4.340 -0.000 0.000 0.233 40 L C 1.720 178.535 176.870 -0.092 0.000 1.173 40 L CA -0.012 54.810 54.840 -0.030 0.000 0.961 40 L CB -0.437 41.575 42.059 -0.077 0.000 1.217 40 L HN 0.159 nan 8.230 nan 0.000 0.478 41 T N -0.055 114.371 114.554 -0.213 0.000 2.653 41 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 41 T C 1.231 175.901 174.700 -0.051 0.000 1.037 41 T CA 2.072 64.008 62.100 -0.273 0.000 1.159 41 T CB -0.132 68.275 68.868 -0.768 0.000 0.859 41 T HN 0.381 nan 8.240 nan 0.000 0.449 42 D N -0.192 120.255 120.400 0.078 0.000 2.312 42 D HA 0.025 4.665 4.640 -0.000 0.000 0.211 42 D C 2.032 178.480 176.300 0.246 0.000 0.964 42 D CA 0.361 54.541 54.000 0.300 0.000 0.877 42 D CB -0.369 40.694 40.800 0.438 0.000 0.924 42 D HN 0.461 nan 8.370 nan 0.000 0.515 43 C N -0.119 119.247 119.300 0.109 0.000 2.538 43 C HA 0.163 4.623 4.460 -0.000 0.000 0.281 43 C C 2.747 177.743 174.990 0.011 0.000 1.320 43 C CA -0.338 58.711 59.018 0.052 0.000 1.714 43 C CB -0.640 27.074 27.740 -0.043 0.000 2.095 43 C HN 0.280 nan 8.230 nan 0.000 0.497 44 I N 1.110 121.648 120.570 -0.052 0.000 2.163 44 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 44 I C 2.430 178.496 176.117 -0.085 0.000 1.085 44 I CA 1.632 62.875 61.300 -0.095 0.000 1.347 44 I CB -0.409 37.491 38.000 -0.166 0.000 1.044 44 I HN 0.329 nan 8.210 nan 0.000 0.408 45 L N 0.666 121.825 121.223 -0.107 0.000 2.005 45 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 45 L C -0.214 176.405 176.870 -0.419 0.000 1.072 45 L CA 1.346 56.004 54.840 -0.303 0.000 0.744 45 L CB -2.111 39.742 42.059 -0.343 0.000 0.895 45 L HN 0.208 nan 8.230 nan 0.000 0.433 46 P HA -0.199 nan 4.420 nan 0.000 0.221 46 P C 1.349 178.623 177.300 -0.043 0.000 1.150 46 P CA 1.544 64.599 63.100 -0.076 0.000 0.800 46 P CB -0.318 31.509 31.700 0.213 0.000 0.787 47 H N 0.855 119.856 119.070 -0.115 0.000 2.321 47 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 47 H C 1.157 176.376 175.328 -0.182 0.000 1.087 47 H CA 1.839 57.816 56.048 -0.118 0.000 1.319 47 H CB -0.218 29.476 29.762 -0.114 0.000 1.379 47 H HN -0.046 nan 8.280 nan 0.000 0.501 48 D N 0.527 120.752 120.400 -0.292 0.000 2.117 48 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 48 D C 2.575 178.555 176.300 -0.534 0.000 0.982 48 D CA 0.785 54.456 54.000 -0.548 0.000 0.828 48 D CB -0.205 39.988 40.800 -1.012 0.000 0.967 48 D HN 0.439 nan 8.370 nan 0.000 0.464 49 I N 1.115 121.425 120.570 -0.432 0.000 2.179 49 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 49 I C 2.436 178.507 176.117 -0.076 0.000 1.088 49 I CA 1.155 62.358 61.300 -0.162 0.000 1.357 49 I CB -0.219 37.694 38.000 -0.146 0.000 1.051 49 I HN -0.069 nan 8.210 nan 0.000 0.409 50 A N 0.279 123.053 122.820 -0.077 0.000 1.902 50 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 50 A C 2.437 180.027 177.584 0.010 0.000 1.181 50 A CA 1.696 53.763 52.037 0.049 0.000 0.623 50 A CB -0.945 18.070 19.000 0.025 0.000 0.818 50 A HN 0.245 nan 8.150 nan 0.000 0.443 51 V N 0.094 119.903 119.914 -0.176 0.000 2.295 51 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 51 V C 2.457 178.527 176.094 -0.041 0.000 1.049 51 V CA 2.231 64.438 62.300 -0.157 0.000 1.024 51 V CB -0.790 30.851 31.823 -0.304 0.000 0.648 51 V HN 0.611 nan 8.190 nan 0.000 0.447 52 E N 0.140 120.321 120.200 -0.032 0.000 2.058 52 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 52 E C 2.344 178.962 176.600 0.030 0.000 0.997 52 E CA 1.524 57.939 56.400 0.025 0.000 0.801 52 E CB -0.324 29.420 29.700 0.074 0.000 0.746 52 E HN 0.594 nan 8.360 nan 0.000 0.450 53 A N 1.304 124.142 122.820 0.030 0.000 1.933 53 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 53 A C 2.350 180.013 177.584 0.133 0.000 1.175 53 A CA 1.791 53.817 52.037 -0.020 0.000 0.628 53 A CB -0.512 18.361 19.000 -0.212 0.000 0.814 53 A HN 0.308 nan 8.150 nan 0.000 0.444 54 A N -0.319 122.669 122.820 0.281 0.000 1.898 54 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 54 A C 1.905 179.558 177.584 0.115 0.000 1.181 54 A CA 1.549 53.736 52.037 0.251 0.000 0.620 54 A CB -0.479 18.594 19.000 0.121 0.000 0.819 54 A HN 0.621 nan 8.150 nan 0.000 0.442 55 E N -0.744 119.496 120.200 0.067 0.000 2.077 55 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 55 E C 1.939 178.557 176.600 0.031 0.000 0.989 55 E CA 1.280 57.702 56.400 0.036 0.000 0.800 55 E CB -0.242 29.473 29.700 0.024 0.000 0.746 55 E HN 0.484 nan 8.360 nan 0.000 0.452 56 L N 0.925 122.164 121.223 0.027 0.000 2.017 56 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 56 L C 2.220 179.099 176.870 0.014 0.000 1.073 56 L CA 2.060 56.906 54.840 0.009 0.000 0.745 56 L CB -0.756 41.295 42.059 -0.015 0.000 0.894 56 L HN 0.049 nan 8.230 nan 0.000 0.432 57 A N -0.728 122.115 122.820 0.039 0.000 1.908 57 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 57 A C 2.246 179.855 177.584 0.042 0.000 1.181 57 A CA 2.098 54.170 52.037 0.058 0.000 0.627 57 A CB -1.029 18.066 19.000 0.158 0.000 0.818 57 A HN 0.488 nan 8.150 nan 0.000 0.445 58 L N 0.750 121.996 121.223 0.037 0.000 2.027 58 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 58 L C 2.809 179.678 176.870 -0.001 0.000 1.074 58 L CA 2.870 57.714 54.840 0.008 0.000 0.745 58 L CB -0.797 41.260 42.059 -0.002 0.000 0.898 58 L HN 0.510 nan 8.230 nan 0.000 0.433 59 S N -0.088 115.614 115.700 0.003 0.000 2.368 59 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 59 S C 2.138 176.736 174.600 -0.002 0.000 1.029 59 S CA 1.169 59.369 58.200 -0.001 0.000 0.988 59 S CB -0.668 62.534 63.200 0.002 0.000 0.838 59 S HN 0.680 nan 8.310 nan 0.000 0.462 60 R N 1.374 121.874 120.500 0.000 0.000 2.140 60 R HA 0.147 4.487 4.340 -0.000 0.000 0.213 60 R C 1.885 178.184 176.300 -0.002 0.000 1.059 60 R CA 1.353 57.452 56.100 -0.002 0.000 1.000 60 R CB -0.230 30.068 30.300 -0.004 0.000 0.910 60 R HN 0.558 nan 8.270 nan 0.000 0.455 61 S N -1.993 113.708 115.700 0.001 0.000 2.687 61 S HA 0.274 4.744 4.470 -0.000 0.000 0.247 61 S C 1.236 175.833 174.600 -0.006 0.000 1.050 61 S CA 0.150 58.350 58.200 0.001 0.000 1.063 61 S CB 1.020 64.226 63.200 0.010 0.000 1.039 61 S HN 0.564 nan 8.310 nan 0.000 0.580 62 G N 1.176 109.970 108.800 -0.010 0.000 2.184 62 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 62 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 62 G C 0.081 174.963 174.900 -0.031 0.000 0.975 62 G CA 0.187 45.273 45.100 -0.023 0.000 0.642 62 G HN 0.836 nan 8.290 nan 0.000 0.536 63 V N 1.451 121.358 119.914 -0.011 0.000 2.470 63 V HA 0.389 4.509 4.120 -0.000 0.000 0.276 63 V C 0.999 177.081 176.094 -0.020 0.000 1.040 63 V CA 0.035 62.331 62.300 -0.007 0.000 1.008 63 V CB 1.270 33.112 31.823 0.033 0.000 0.990 63 V HN 0.449 nan 8.190 nan 0.000 0.477 64 R N 4.248 124.704 120.500 -0.073 0.000 2.295 64 R HA 0.584 4.924 4.340 -0.000 0.000 0.324 64 R C -0.982 175.283 176.300 -0.057 0.000 0.968 64 R CA -0.341 55.684 56.100 -0.125 0.000 0.837 64 R CB 1.023 31.127 30.300 -0.326 0.000 1.133 64 R HN 0.806 nan 8.270 nan 0.000 0.450 70 P HA 0.225 nan 4.420 nan 0.000 0.271 70 P C -0.706 176.461 177.300 -0.221 0.000 1.216 70 P CA -0.280 62.752 63.100 -0.114 0.000 0.776 70 P CB 0.474 32.119 31.700 -0.092 0.000 0.881 71 V N 6.118 125.829 119.914 -0.339 0.000 2.408 71 V HA 0.170 4.290 4.120 -0.000 0.000 0.267 71 V C -1.276 174.572 176.094 -0.410 0.000 1.047 71 V CA -1.014 60.959 62.300 -0.544 0.000 0.937 71 V CB 1.016 32.053 31.823 -1.310 0.000 0.999 71 V HN 0.610 nan 8.190 nan 0.000 0.472 72 P HA 0.155 nan 4.420 nan 0.000 0.255 72 P C -0.405 176.592 177.300 -0.505 0.000 1.427 72 P CA 0.083 62.892 63.100 -0.484 0.000 0.863 72 P CB -0.116 31.212 31.700 -0.620 0.000 1.444 73 F N 0.534 120.525 119.950 0.068 0.000 2.366 73 F HA 0.568 5.095 4.527 -0.000 0.000 0.366 73 F C 1.167 177.157 175.800 0.317 0.000 1.096 73 F CA -0.738 57.357 58.000 0.157 0.000 1.060 73 F CB 1.326 40.389 39.000 0.105 0.000 1.282 73 F HN -0.145 nan 8.300 nan 0.000 0.450 74 G N 0.893 109.871 108.800 0.295 0.000 2.509 74 G HA2 0.714 4.674 3.960 -0.000 0.000 0.328 74 G HA3 0.714 4.674 3.960 -0.000 0.000 0.328 74 G C -1.350 173.435 174.900 -0.191 0.000 1.194 74 G CA -1.025 44.104 45.100 0.049 0.000 0.967 74 G HN 0.731 nan 8.290 nan 0.000 0.488 75 A N 0.628 123.329 122.820 -0.199 0.000 2.274 75 A HA 0.704 5.024 4.320 -0.000 0.000 0.309 75 A C -0.327 177.185 177.584 -0.119 0.000 1.226 75 A CA -0.563 51.438 52.037 -0.061 0.000 0.853 75 A CB 0.372 19.390 19.000 0.031 0.000 1.146 75 A HN 0.697 nan 8.150 nan 0.000 0.518 76 H N 1.309 120.652 119.070 0.456 0.000 2.754 76 H HA 0.445 5.001 4.556 -0.000 0.000 0.352 76 H C -0.549 174.774 175.328 -0.009 0.000 1.213 76 H CA -0.739 55.398 56.048 0.148 0.000 1.244 76 H CB 1.551 31.328 29.762 0.026 0.000 1.843 76 H HN 0.716 nan 8.280 nan 0.000 0.587 77 N N 0.560 119.270 118.700 0.017 0.000 2.485 77 N HA 0.295 5.035 4.740 -0.000 0.000 0.280 77 N C -2.517 172.942 175.510 -0.085 0.000 1.205 77 N CA -1.679 51.376 53.050 0.008 0.000 0.959 77 N CB 0.132 38.724 38.487 0.175 0.000 1.206 77 N HN 0.236 nan 8.380 nan 0.000 0.545 78 P HA 0.128 nan 4.420 nan 0.000 0.268 78 P C 0.719 177.952 177.300 -0.113 0.000 1.205 78 P CA 0.543 63.480 63.100 -0.272 0.000 0.771 78 P CB 0.433 31.700 31.700 -0.721 0.000 0.858 79 G N 1.697 110.459 108.800 -0.063 0.000 2.253 79 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.251 79 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.251 79 G C 1.100 176.020 174.900 0.033 0.000 0.998 79 G CA 0.291 45.416 45.100 0.042 0.000 0.621 79 G HN 0.548 nan 8.290 nan 0.000 0.524 80 Q N -0.522 119.238 119.800 -0.067 0.000 2.163 80 Q HA 0.156 4.496 4.340 -0.000 0.000 0.198 80 Q C 2.559 178.469 176.000 -0.150 0.000 0.954 80 Q CA 0.835 56.511 55.803 -0.212 0.000 0.851 80 Q CB -0.018 28.451 28.738 -0.449 0.000 0.928 80 Q HN 0.565 nan 8.270 nan 0.000 0.459 81 R N 1.452 121.895 120.500 -0.096 0.000 2.152 81 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 81 R C 1.916 178.193 176.300 -0.038 0.000 1.117 81 R CA 1.495 57.568 56.100 -0.044 0.000 0.981 81 R CB 0.087 30.376 30.300 -0.018 0.000 0.870 81 R HN 0.345 nan 8.270 nan 0.000 0.451 82 E N 0.174 120.349 120.200 -0.041 0.000 2.435 82 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 82 E C 0.023 176.593 176.600 -0.051 0.000 1.029 82 E CA 0.023 56.401 56.400 -0.037 0.000 0.865 82 E CB -0.002 29.686 29.700 -0.020 0.000 0.833 82 E HN 0.285 nan 8.360 nan 0.000 0.510 83 L N 3.351 124.544 121.223 -0.050 0.000 2.416 83 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 83 L C -1.948 174.868 176.870 -0.089 0.000 1.161 83 L CA -2.173 52.639 54.840 -0.046 0.000 0.845 83 L CB 0.123 42.167 42.059 -0.024 0.000 1.119 83 L HN -0.028 nan 8.230 nan 0.000 0.464 84 P HA -0.030 nan 4.420 nan 0.000 0.264 84 P C -0.246 176.805 177.300 -0.414 0.000 1.193 84 P CA 0.098 62.885 63.100 -0.523 0.000 0.763 84 P CB 0.273 31.540 31.700 -0.721 0.000 0.810 85 F N -0.997 118.957 119.950 0.007 0.000 2.794 85 F HA -0.218 4.309 4.527 -0.000 0.000 0.335 85 F C 1.112 176.920 175.800 0.013 0.000 0.653 85 F CA -0.224 57.724 58.000 -0.087 0.000 1.266 85 F CB -2.662 36.101 39.000 -0.394 0.000 1.666 85 F HN 0.328 nan 8.300 nan 0.000 0.314 86 C N 3.570 122.962 119.300 0.153 0.000 2.566 86 C HA 0.541 5.001 4.460 -0.000 0.000 0.393 86 C C 0.691 175.706 174.990 0.041 0.000 1.309 86 C CA -0.671 58.369 59.018 0.038 0.000 1.801 86 C CB -0.925 26.747 27.740 -0.112 0.000 2.493 86 C HN 0.221 nan 8.230 nan 0.000 0.575 87 I N 6.983 127.600 120.570 0.078 0.000 2.337 87 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 87 I C 0.360 176.660 176.117 0.306 0.000 1.041 87 I CA -0.090 61.319 61.300 0.182 0.000 1.199 87 I CB 0.139 38.269 38.000 0.216 0.000 1.370 87 I HN 0.753 nan 8.210 nan 0.000 0.470 88 H N 5.599 124.796 119.070 0.212 0.000 2.722 88 H HA 0.354 4.910 4.556 -0.000 0.000 0.328 88 H C -0.557 174.891 175.328 0.200 0.000 1.067 88 H CA 0.294 56.497 56.048 0.258 0.000 1.447 88 H CB 0.735 30.594 29.762 0.162 0.000 1.469 88 H HN 0.510 nan 8.280 nan 0.000 0.544 89 T N 6.513 120.806 114.554 -0.434 0.000 2.779 89 T HA 0.367 4.717 4.350 -0.000 0.000 0.280 89 T C 0.216 174.591 174.700 -0.542 0.000 0.987 89 T CA -0.892 61.023 62.100 -0.310 0.000 0.966 89 T CB 0.679 69.560 68.868 0.022 0.000 0.933 89 T HN 0.588 nan 8.240 nan 0.000 0.442 90 R N 1.317 121.633 120.500 -0.307 0.000 2.694 90 R HA 0.109 4.449 4.340 -0.000 0.000 0.268 90 R C 0.861 177.154 176.300 -0.011 0.000 1.061 90 R CA -0.362 55.681 56.100 -0.094 0.000 1.133 90 R CB 0.325 30.637 30.300 0.020 0.000 1.020 90 R HN 0.668 nan 8.270 nan 0.000 0.475 91 Y N 2.207 122.486 120.300 -0.036 0.000 2.151 91 Y HA -0.338 4.212 4.550 -0.000 0.000 0.284 91 Y C 2.121 178.015 175.900 -0.010 0.000 1.166 91 Y CA 2.352 60.429 58.100 -0.037 0.000 1.163 91 Y CB -0.202 38.237 38.460 -0.034 0.000 0.974 91 Y HN 0.776 nan 8.280 nan 0.000 0.511 92 A N -1.319 121.623 122.820 0.203 0.000 1.969 92 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 92 A C 2.214 179.830 177.584 0.052 0.000 1.169 92 A CA 2.060 54.180 52.037 0.139 0.000 0.635 92 A CB -1.153 17.913 19.000 0.109 0.000 0.810 92 A HN 0.500 nan 8.150 nan 0.000 0.445 93 T N 0.078 114.639 114.554 0.013 0.000 2.737 93 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 93 T C 2.066 176.771 174.700 0.009 0.000 1.038 93 T CA 1.681 63.765 62.100 -0.027 0.000 1.144 93 T CB -0.278 68.539 68.868 -0.085 0.000 0.866 93 T HN 0.619 nan 8.240 nan 0.000 0.434 94 Q N 0.625 120.441 119.800 0.028 0.000 2.096 94 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 94 Q C 2.483 178.563 176.000 0.133 0.000 0.982 94 Q CA 1.513 57.416 55.803 0.167 0.000 0.850 94 Q CB -0.213 28.493 28.738 -0.053 0.000 0.901 94 Q HN 0.575 nan 8.270 nan 0.000 0.422 95 Q N 0.309 120.090 119.800 -0.031 0.000 2.084 95 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 95 Q C 2.013 178.064 176.000 0.085 0.000 0.978 95 Q CA 1.452 57.270 55.803 0.025 0.000 0.844 95 Q CB -0.176 28.597 28.738 0.060 0.000 0.898 95 Q HN 0.378 nan 8.270 nan 0.000 0.426 96 A N 0.694 123.554 122.820 0.067 0.000 1.883 96 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 96 A C 2.017 179.635 177.584 0.056 0.000 1.186 96 A CA 1.672 53.739 52.037 0.050 0.000 0.624 96 A CB -0.802 18.209 19.000 0.018 0.000 0.822 96 A HN 0.512 nan 8.150 nan 0.000 0.444 97 I N -1.083 119.536 120.570 0.082 0.000 2.179 97 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 97 I C 2.422 178.617 176.117 0.130 0.000 1.088 97 I CA 1.243 62.591 61.300 0.079 0.000 1.357 97 I CB -0.324 37.720 38.000 0.074 0.000 1.051 97 I HN 0.359 nan 8.210 nan 0.000 0.409 98 L N 0.932 122.318 121.223 0.271 0.000 2.012 98 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 98 L C 2.383 179.300 176.870 0.079 0.000 1.073 98 L CA 1.903 56.887 54.840 0.240 0.000 0.748 98 L CB -0.728 41.487 42.059 0.260 0.000 0.891 98 L HN 0.217 nan 8.230 nan 0.000 0.431 99 E N -0.647 119.594 120.200 0.068 0.000 2.070 99 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 99 E C 1.805 178.402 176.600 -0.004 0.000 1.004 99 E CA 1.545 57.967 56.400 0.036 0.000 0.805 99 E CB -0.150 29.591 29.700 0.069 0.000 0.744 99 E HN 0.540 nan 8.360 nan 0.000 0.451 100 D N 0.295 120.700 120.400 0.008 0.000 2.144 100 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 100 D C 1.949 178.228 176.300 -0.036 0.000 0.978 100 D CA 0.754 54.749 54.000 -0.009 0.000 0.833 100 D CB -0.130 40.666 40.800 -0.006 0.000 0.961 100 D HN 0.180 nan 8.370 nan 0.000 0.470 101 I N 0.215 120.763 120.570 -0.037 0.000 2.142 101 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 101 I C 2.405 178.460 176.117 -0.103 0.000 1.078 101 I CA 0.658 61.930 61.300 -0.047 0.000 1.343 101 I CB -0.199 37.787 38.000 -0.023 0.000 1.046 101 I HN -0.111 nan 8.210 nan 0.000 0.405 102 V N -0.092 119.692 119.914 -0.216 0.000 2.343 102 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 102 V C 2.612 178.341 176.094 -0.608 0.000 1.051 102 V CA 2.241 64.195 62.300 -0.576 0.000 1.036 102 V CB -0.636 30.706 31.823 -0.801 0.000 0.654 102 V HN 0.473 nan 8.190 nan 0.000 0.451 103 S N -0.548 114.932 115.700 -0.367 0.000 2.359 103 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 103 S C 2.273 176.842 174.600 -0.050 0.000 1.035 103 S CA 2.256 60.358 58.200 -0.163 0.000 1.018 103 S CB -0.323 62.886 63.200 0.015 0.000 0.876 103 S HN 0.601 nan 8.310 nan 0.000 0.448 104 S N 1.246 116.926 115.700 -0.033 0.000 2.348 104 S HA 0.043 4.513 4.470 -0.000 0.000 0.221 104 S C 1.825 176.468 174.600 0.071 0.000 1.033 104 S CA 1.436 59.649 58.200 0.022 0.000 1.010 104 S CB -0.536 62.673 63.200 0.016 0.000 0.891 104 S HN 0.477 nan 8.310 nan 0.000 0.442 105 L N 0.731 122.014 121.223 0.100 0.000 2.079 105 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 105 L C 2.598 179.658 176.870 0.318 0.000 1.081 105 L CA 1.486 56.507 54.840 0.301 0.000 0.752 105 L CB -0.706 41.573 42.059 0.367 0.000 0.896 105 L HN 0.477 nan 8.230 nan 0.000 0.433 106 H N -0.056 119.075 119.070 0.101 0.000 2.321 106 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 106 H C 2.257 177.626 175.328 0.069 0.000 1.087 106 H CA 2.006 58.124 56.048 0.117 0.000 1.319 106 H CB 0.209 29.907 29.762 -0.105 0.000 1.379 106 H HN 0.097 nan 8.280 nan 0.000 0.501 107 V N 1.252 121.256 119.914 0.151 0.000 2.469 107 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 107 V C 2.306 178.366 176.094 -0.058 0.000 1.064 107 V CA 1.977 64.316 62.300 0.066 0.000 1.066 107 V CB -0.480 31.387 31.823 0.074 0.000 0.667 107 V HN 0.451 nan 8.190 nan 0.000 0.461 108 Q N -0.511 119.237 119.800 -0.087 0.000 2.488 108 Q HA 0.135 4.475 4.340 -0.000 0.000 0.211 108 Q C 1.735 177.429 176.000 -0.511 0.000 0.967 108 Q CA 0.824 56.482 55.803 -0.242 0.000 0.926 108 Q CB 0.222 28.854 28.738 -0.177 0.000 0.992 108 Q HN 0.754 nan 8.270 nan 0.000 0.506 109 G N -0.612 107.932 108.800 -0.425 0.000 2.179 109 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 109 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 109 G C -0.248 174.404 174.900 -0.414 0.000 0.990 109 G CA -0.532 44.310 45.100 -0.430 0.000 0.646 109 G HN 0.186 nan 8.290 nan 0.000 0.517 110 F N 0.449 120.387 119.950 -0.019 0.000 2.389 110 F HA 0.755 5.282 4.527 -0.000 0.000 0.337 110 F C 1.510 177.251 175.800 -0.099 0.000 1.112 110 F CA -0.884 57.094 58.000 -0.037 0.000 1.192 110 F CB 1.009 40.009 39.000 0.001 0.000 1.185 110 F HN -0.142 nan 8.300 nan 0.000 0.552 111 R N 1.028 121.457 120.500 -0.118 0.000 2.549 111 R HA 0.220 4.560 4.340 -0.000 0.000 0.399 111 R C -0.779 175.104 176.300 -0.695 0.000 0.964 111 R CA -0.243 55.602 56.100 -0.425 0.000 1.173 111 R CB 0.512 30.739 30.300 -0.120 0.000 1.535 111 R HN 0.587 nan 8.270 nan 0.000 0.551 112 K N 0.944 120.964 120.400 -0.634 0.000 2.581 112 K HA 0.421 4.741 4.320 -0.000 0.000 0.249 112 K C -1.684 174.699 176.600 -0.361 0.000 0.966 112 K CA -0.631 55.394 56.287 -0.438 0.000 0.811 112 K CB 2.410 34.782 32.500 -0.213 0.000 1.223 112 K HN -0.168 nan 8.250 nan 0.000 0.438 113 L N 3.822 124.884 121.223 -0.267 0.000 2.436 113 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 113 L C -2.052 174.774 176.870 -0.074 0.000 0.974 113 L CA -0.839 53.933 54.840 -0.114 0.000 0.826 113 L CB 1.763 43.883 42.059 0.102 0.000 1.291 113 L HN 0.622 nan 8.230 nan 0.000 0.406 114 L N 5.905 127.070 121.223 -0.097 0.000 2.305 114 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 114 L C -1.005 175.832 176.870 -0.054 0.000 1.013 114 L CA -0.106 54.702 54.840 -0.054 0.000 0.819 114 L CB 1.295 43.343 42.059 -0.017 0.000 1.227 114 L HN 0.573 nan 8.230 nan 0.000 0.417 115 I N 5.948 126.471 120.570 -0.078 0.000 2.337 115 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 115 I C -0.649 175.434 176.117 -0.057 0.000 1.046 115 I CA -0.360 60.860 61.300 -0.133 0.000 1.324 115 I CB 1.141 38.871 38.000 -0.451 0.000 1.409 115 I HN 0.445 nan 8.210 nan 0.000 0.494 116 L N 6.973 128.222 121.223 0.044 0.000 2.283 116 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 116 L C 0.119 177.122 176.870 0.222 0.000 1.033 116 L CA 0.303 55.222 54.840 0.132 0.000 0.848 116 L CB 1.181 43.340 42.059 0.167 0.000 1.226 116 L HN 0.550 nan 8.230 nan 0.000 0.429 117 S N 2.388 118.232 115.700 0.239 0.000 2.562 117 S HA 0.598 5.068 4.470 -0.000 0.000 0.275 117 S C 1.042 175.949 174.600 0.512 0.000 1.281 117 S CA 0.045 58.477 58.200 0.385 0.000 1.045 117 S CB 1.224 64.665 63.200 0.403 0.000 0.962 117 S HN 0.817 nan 8.310 nan 0.000 0.503 118 G N 1.854 111.038 108.800 0.640 0.000 3.159 118 G HA2 0.163 4.123 3.960 -0.000 0.000 0.232 118 G HA3 0.163 4.123 3.960 -0.000 0.000 0.232 118 G C -0.111 175.273 174.900 0.807 0.000 1.116 118 G CA -0.074 45.531 45.100 0.842 0.000 0.767 118 G HN 0.769 nan 8.290 nan 0.000 0.547 119 H N -0.689 118.713 119.070 0.553 0.000 2.727 119 H HA 0.502 5.058 4.556 -0.000 0.000 0.330 119 H C 1.289 176.831 175.328 0.356 0.000 0.986 119 H CA -0.236 56.054 56.048 0.403 0.000 1.251 119 H CB 1.522 31.468 29.762 0.306 0.000 1.493 119 H HN -0.065 nan 8.280 nan 0.000 0.515 120 G N 2.564 111.348 108.800 -0.026 0.000 2.443 120 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 120 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 120 G C 1.601 176.366 174.900 -0.224 0.000 1.131 120 G CA 0.475 45.609 45.100 0.057 0.000 0.775 120 G HN 0.741 nan 8.290 nan 0.000 0.547 121 G N 0.408 108.784 108.800 -0.707 0.000 2.470 121 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.220 121 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.220 121 G C 0.735 175.494 174.900 -0.235 0.000 1.121 121 G CA -0.114 44.727 45.100 -0.431 0.000 0.766 121 G HN 0.333 nan 8.290 nan 0.000 0.553 122 N N 1.482 120.040 118.700 -0.237 0.000 2.514 122 N HA 0.210 4.949 4.740 -0.000 0.000 0.277 122 N C -0.826 174.329 175.510 -0.591 0.000 1.126 122 N CA 0.119 52.907 53.050 -0.437 0.000 0.978 122 N CB 0.905 39.151 38.487 -0.401 0.000 1.106 122 N HN 0.051 nan 8.380 nan 0.000 0.461 123 N N 1.476 119.677 118.700 -0.832 0.000 2.430 123 N HA 0.286 5.026 4.740 -0.000 0.000 0.290 123 N C -0.519 174.561 175.510 -0.716 0.000 1.063 123 N CA -0.283 52.440 53.050 -0.545 0.000 0.883 123 N CB 1.154 39.510 38.487 -0.218 0.000 1.465 123 N HN 0.347 nan 8.380 nan 0.000 0.493 124 F N 0.880 120.757 119.950 -0.121 0.000 2.706 124 F HA 0.330 4.857 4.527 -0.000 0.000 0.313 124 F C 1.884 177.666 175.800 -0.030 0.000 1.096 124 F CA -0.163 57.748 58.000 -0.148 0.000 1.219 124 F CB 0.587 39.465 39.000 -0.203 0.000 1.051 124 F HN 0.203 nan 8.300 nan 0.000 0.568 125 K N 0.868 121.342 120.400 0.122 0.000 2.057 125 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 125 K C 1.689 178.355 176.600 0.110 0.000 1.049 125 K CA 0.901 57.245 56.287 0.095 0.000 0.931 125 K CB -0.630 31.896 32.500 0.043 0.000 0.714 125 K HN 0.291 nan 8.250 nan 0.000 0.440 129 R N 1.599 122.128 120.500 0.047 0.000 2.083 129 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 129 R C 1.372 177.683 176.300 0.018 0.000 1.137 129 R CA 2.195 58.290 56.100 -0.009 0.000 0.951 129 R CB -0.231 30.110 30.300 0.068 0.000 0.851 129 R HN 0.356 nan 8.270 nan 0.000 0.434 130 D N 0.671 121.159 120.400 0.147 0.000 2.117 130 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 130 D C 1.949 178.362 176.300 0.188 0.000 0.987 130 D CA 1.098 55.235 54.000 0.228 0.000 0.829 130 D CB -0.161 40.751 40.800 0.187 0.000 0.961 130 D HN 0.172 nan 8.370 nan 0.000 0.460 131 L N 0.577 121.883 121.223 0.138 0.000 2.291 131 L HA -0.035 4.305 4.340 -0.000 0.000 0.214 131 L C 2.377 179.331 176.870 0.140 0.000 1.120 131 L CA 0.605 55.546 54.840 0.168 0.000 0.799 131 L CB -0.250 41.897 42.059 0.146 0.000 0.925 131 L HN -0.046 nan 8.230 nan 0.000 0.446 132 A N -0.401 122.418 122.820 -0.001 0.000 2.019 132 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 132 A C 1.884 179.370 177.584 -0.163 0.000 1.164 132 A CA 1.435 53.400 52.037 -0.120 0.000 0.644 132 A CB -0.512 18.302 19.000 -0.309 0.000 0.805 132 A HN 0.337 nan 8.150 nan 0.000 0.449 133 F N -0.186 119.803 119.950 0.064 0.000 2.317 133 F HA 0.086 4.613 4.527 -0.000 0.000 0.293 133 F C 2.327 178.106 175.800 -0.035 0.000 1.085 133 F CA 0.960 58.972 58.000 0.020 0.000 1.390 133 F CB -0.435 38.572 39.000 0.012 0.000 1.077 133 F HN 0.265 nan 8.300 nan 0.000 0.517 134 E N -1.052 119.208 120.200 0.101 0.000 2.072 134 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 134 E C -0.148 176.191 176.600 -0.434 0.000 0.985 134 E CA 1.138 57.428 56.400 -0.183 0.000 0.801 134 E CB -0.103 29.457 29.700 -0.234 0.000 0.750 134 E HN 0.369 nan 8.360 nan 0.000 0.452 135 Y N 0.036 120.324 120.300 -0.021 0.000 2.658 135 Y HA 0.196 4.746 4.550 -0.000 0.000 0.362 135 Y C -1.861 174.087 175.900 0.080 0.000 1.017 135 Y CA -2.081 55.994 58.100 -0.042 0.000 1.134 135 Y CB 1.143 39.522 38.460 -0.135 0.000 1.144 135 Y HN 0.038 nan 8.280 nan 0.000 0.655 136 P HA -0.144 nan 4.420 nan 0.000 0.225 136 P C 0.521 177.932 177.300 0.185 0.000 1.148 136 P CA 1.394 64.582 63.100 0.146 0.000 0.779 136 P CB 0.356 32.124 31.700 0.113 0.000 0.780 137 D N -1.897 118.660 120.400 0.261 0.000 2.340 137 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 137 D C -0.378 176.106 176.300 0.306 0.000 1.081 137 D CA -0.562 53.593 54.000 0.259 0.000 0.842 137 D CB -0.780 40.178 40.800 0.263 0.000 0.934 137 D HN 0.105 nan 8.370 nan 0.000 0.511 138 F N 1.140 121.202 119.950 0.187 0.000 2.445 138 F HA 0.385 4.912 4.527 -0.000 0.000 0.348 138 F C -1.007 174.848 175.800 0.092 0.000 1.125 138 F CA -1.479 56.617 58.000 0.160 0.000 0.983 138 F CB 1.425 40.537 39.000 0.187 0.000 1.198 138 F HN -0.203 nan 8.300 nan 0.000 0.436 139 L N 7.659 128.839 121.223 -0.072 0.000 2.281 139 L HA 0.539 4.879 4.340 -0.000 0.000 0.285 139 L C -0.991 175.870 176.870 -0.016 0.000 1.074 139 L CA -0.014 54.815 54.840 -0.018 0.000 0.817 139 L CB 0.335 42.355 42.059 -0.065 0.000 1.168 139 L HN 0.466 nan 8.230 nan 0.000 0.434 140 I N 5.604 126.231 120.570 0.094 0.000 2.418 140 I HA 0.620 4.790 4.170 -0.000 0.000 0.287 140 I C -0.093 176.046 176.117 0.036 0.000 1.008 140 I CA -0.591 60.764 61.300 0.092 0.000 1.104 140 I CB 1.636 39.730 38.000 0.158 0.000 1.264 140 I HN 0.743 nan 8.210 nan 0.000 0.438 141 A N 4.873 127.698 122.820 0.007 0.000 2.311 141 A HA 0.966 5.286 4.320 -0.000 0.000 0.334 141 A C -0.544 177.030 177.584 -0.016 0.000 1.139 141 A CA -0.534 51.504 52.037 0.001 0.000 0.830 141 A CB 1.532 20.534 19.000 0.003 0.000 1.234 141 A HN 0.808 nan 8.150 nan 0.000 0.483 142 A N -0.021 122.794 122.820 -0.009 0.000 2.386 142 A HA 0.906 5.226 4.320 -0.000 0.000 0.311 142 A C -0.332 177.252 177.584 0.000 0.000 1.068 142 A CA 0.024 52.048 52.037 -0.023 0.000 0.743 142 A CB 1.439 20.452 19.000 0.021 0.000 1.258 142 A HN 2.476 nan 8.150 nan 0.000 0.429 143 A N 1.859 124.678 122.820 -0.002 0.000 2.549 143 A HA 0.703 5.023 4.320 -0.000 0.000 0.297 143 A C -1.147 176.397 177.584 -0.067 0.000 1.061 143 A CA -0.815 51.204 52.037 -0.030 0.000 0.690 143 A CB 1.107 20.099 19.000 -0.014 0.000 1.287 143 A HN 0.721 nan 8.150 nan 0.000 0.402 144 N N 2.773 121.329 118.700 -0.241 0.000 2.444 144 N HA 0.104 4.844 4.740 -0.000 0.000 0.271 144 N C 1.254 176.440 175.510 -0.539 0.000 1.069 144 N CA -0.367 52.343 53.050 -0.567 0.000 0.965 144 N CB 0.902 38.605 38.487 -1.306 0.000 1.092 144 N HN 0.954 nan 8.380 nan 0.000 0.476 145 W N 3.912 125.056 121.300 -0.261 0.000 2.350 145 W HA -0.177 4.483 4.660 -0.000 0.000 0.289 145 W C 0.649 177.140 176.519 -0.046 0.000 1.215 145 W CA 0.506 57.809 57.345 -0.070 0.000 1.236 145 W CB -0.783 28.732 29.460 0.091 0.000 1.130 145 W HN 0.491 nan 8.180 nan 0.000 0.541 146 F N 0.748 120.133 119.950 -0.941 0.000 2.811 146 F HA 0.328 4.855 4.527 -0.000 0.000 0.301 146 F C 1.527 177.149 175.800 -0.297 0.000 1.151 146 F CA 0.363 57.804 58.000 -0.933 0.000 1.412 146 F CB -0.942 37.305 39.000 -1.255 0.000 1.113 146 F HN -0.103 nan 8.300 nan 0.000 0.579 147 E N 0.222 120.170 120.200 -0.419 0.000 2.489 147 E HA 0.073 4.423 4.350 -0.000 0.000 0.204 147 E C 2.019 178.560 176.600 -0.097 0.000 1.006 147 E CA 0.026 56.316 56.400 -0.184 0.000 0.936 147 E CB 0.392 29.936 29.700 -0.260 0.000 1.002 147 E HN 0.312 nan 8.360 nan 0.000 0.488 148 V N 0.851 120.705 119.914 -0.099 0.000 2.343 148 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 148 V C 0.953 177.022 176.094 -0.042 0.000 1.051 148 V CA 1.100 63.363 62.300 -0.063 0.000 1.036 148 V CB 0.026 31.817 31.823 -0.053 0.000 0.654 148 V HN -0.015 nan 8.190 nan 0.000 0.451 149 V N -0.388 119.499 119.914 -0.045 0.000 2.588 149 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 149 V C -0.023 176.175 176.094 0.172 0.000 1.042 149 V CA -0.558 61.745 62.300 0.004 0.000 0.877 149 V CB 1.797 33.526 31.823 -0.156 0.000 0.996 149 V HN 0.306 nan 8.190 nan 0.000 0.425 150 S N 6.232 122.061 115.700 0.215 0.000 2.560 150 S HA 0.177 4.647 4.470 -0.000 0.000 0.284 150 S C -0.899 173.964 174.600 0.438 0.000 1.327 150 S CA -0.522 57.843 58.200 0.275 0.000 1.055 150 S CB 0.928 64.252 63.200 0.206 0.000 0.868 150 S HN 0.707 nan 8.310 nan 0.000 0.506 151 P HA -0.008 nan 4.420 nan 0.000 0.233 151 P C 0.049 177.563 177.300 0.357 0.000 1.167 151 P CA 0.402 63.716 63.100 0.358 0.000 0.770 151 P CB -0.001 31.848 31.700 0.249 0.000 0.837 152 K N 0.623 121.185 120.400 0.270 0.000 2.451 152 K HA 0.227 4.547 4.320 -0.000 0.000 0.280 152 K C 1.175 177.824 176.600 0.081 0.000 1.020 152 K CA 0.982 57.362 56.287 0.155 0.000 1.008 152 K CB -0.443 32.122 32.500 0.108 0.000 0.917 152 K HN 0.177 nan 8.250 nan 0.000 0.478 153 G N 3.328 112.107 108.800 -0.035 0.000 2.234 153 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 153 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 153 G C 0.438 175.104 174.900 -0.389 0.000 0.987 153 G CA 0.581 45.554 45.100 -0.213 0.000 0.625 153 G HN 0.716 nan 8.290 nan 0.000 0.532 154 Y N -0.886 119.271 120.300 -0.239 0.000 2.524 154 Y HA 0.588 5.138 4.550 -0.000 0.000 0.270 154 Y C 0.932 176.228 175.900 -1.005 0.000 1.094 154 Y CA 0.178 57.892 58.100 -0.643 0.000 1.276 154 Y CB 0.480 38.447 38.460 -0.822 0.000 1.130 154 Y HN 0.196 nan 8.280 nan 0.000 0.536 155 F N -0.755 119.224 119.950 0.048 0.000 2.599 155 F HA 0.352 4.879 4.527 -0.000 0.000 0.311 155 F C 0.790 176.589 175.800 -0.001 0.000 1.076 155 F CA -1.401 56.601 58.000 0.002 0.000 0.937 155 F CB 1.587 40.560 39.000 -0.044 0.000 1.282 155 F HN -0.229 nan 8.300 nan 0.000 0.460 156 E N 1.103 121.407 120.200 0.173 0.000 2.042 156 E HA 0.154 4.504 4.350 -0.000 0.000 0.189 156 E C 0.610 177.257 176.600 0.079 0.000 0.974 156 E CA 0.500 56.953 56.400 0.089 0.000 0.806 156 E CB -0.012 29.725 29.700 0.062 0.000 0.769 156 E HN 0.570 nan 8.360 nan 0.000 0.451 157 A N 1.808 124.676 122.820 0.081 0.000 2.546 157 A HA -0.096 4.224 4.320 -0.000 0.000 0.243 157 A C 0.738 178.346 177.584 0.040 0.000 1.063 157 A CA 0.279 52.341 52.037 0.043 0.000 0.757 157 A CB 0.221 19.235 19.000 0.024 0.000 0.991 157 A HN 0.189 nan 8.150 nan 0.000 0.503 158 E N 1.624 121.838 120.200 0.023 0.000 2.086 158 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 158 E C -0.173 176.432 176.600 0.010 0.000 0.975 158 E CA 0.497 56.910 56.400 0.022 0.000 0.813 158 E CB 0.033 29.742 29.700 0.016 0.000 0.768 158 E HN 0.778 nan 8.360 nan 0.000 0.457 159 I N 1.842 122.408 120.570 -0.006 0.000 2.371 159 I HA 0.062 4.232 4.170 -0.000 0.000 0.290 159 I C -0.319 175.783 176.117 -0.026 0.000 1.028 159 I CA 0.075 61.363 61.300 -0.020 0.000 1.345 159 I CB 0.812 38.790 38.000 -0.036 0.000 1.407 159 I HN -0.109 nan 8.210 nan 0.000 0.501 160 D N 5.128 125.509 120.400 -0.031 0.000 2.934 160 D HA 0.118 4.758 4.640 -0.000 0.000 0.249 160 D C -0.153 176.113 176.300 -0.058 0.000 1.293 160 D CA -0.163 53.804 54.000 -0.054 0.000 0.812 160 D CB 0.507 41.258 40.800 -0.082 0.000 1.439 160 D HN 0.390 nan 8.370 nan 0.000 0.555 161 D N -0.262 120.121 120.400 -0.028 0.000 2.394 161 D HA 0.044 4.684 4.640 -0.000 0.000 0.226 161 D C 0.033 176.369 176.300 0.060 0.000 0.990 161 D CA 0.543 54.540 54.000 -0.005 0.000 0.902 161 D CB 0.615 41.420 40.800 0.008 0.000 1.038 161 D HN 0.420 nan 8.370 nan 0.000 0.499 162 H N -0.958 118.097 119.070 -0.025 0.000 3.179 162 H HA 0.487 5.043 4.556 -0.000 0.000 0.331 162 H C -0.556 174.801 175.328 0.050 0.000 1.013 162 H CA -0.144 55.918 56.048 0.023 0.000 1.430 162 H CB 0.953 30.810 29.762 0.157 0.000 1.895 162 H HN 0.003 nan 8.280 nan 0.000 0.468 163 A N 2.779 125.424 122.820 -0.291 0.000 2.872 163 A HA -0.120 4.200 4.320 -0.000 0.000 0.273 163 A C 1.065 178.657 177.584 0.014 0.000 1.442 163 A CA 1.516 53.466 52.037 -0.145 0.000 0.801 163 A CB -1.936 16.891 19.000 -0.288 0.000 1.031 163 A HN 1.197 nan 8.150 nan 0.000 0.582 164 G N -1.456 107.336 108.800 -0.013 0.000 2.714 164 G HA2 0.456 4.416 3.960 -0.000 0.000 0.197 164 G HA3 0.456 4.416 3.960 -0.000 0.000 0.197 164 G C 0.641 175.524 174.900 -0.029 0.000 1.449 164 G CA 0.552 45.643 45.100 -0.015 0.000 1.065 164 G HN 0.564 nan 8.290 nan 0.000 0.575 165 E N -0.664 119.478 120.200 -0.098 0.000 2.072 165 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 165 E C 2.670 179.055 176.600 -0.358 0.000 0.985 165 E CA 1.525 57.852 56.400 -0.122 0.000 0.801 165 E CB -0.068 29.599 29.700 -0.055 0.000 0.750 165 E HN 0.443 nan 8.360 nan 0.000 0.452 166 S N 0.442 115.710 115.700 -0.719 0.000 2.345 166 S HA -0.152 4.318 4.470 -0.000 0.000 0.220 166 S C 1.933 176.399 174.600 -0.224 0.000 1.031 166 S CA 1.019 58.556 58.200 -1.105 0.000 0.996 166 S CB -0.415 62.124 63.200 -1.100 0.000 0.882 166 S HN 0.259 nan 8.310 nan 0.000 0.445 167 E N 0.951 121.137 120.200 -0.024 0.000 2.077 167 E HA -0.104 4.245 4.350 -0.000 0.000 0.193 167 E C 2.198 178.868 176.600 0.117 0.000 0.989 167 E CA 1.617 58.124 56.400 0.178 0.000 0.800 167 E CB -0.402 29.396 29.700 0.164 0.000 0.746 167 E HN 0.592 nan 8.360 nan 0.000 0.452 168 T N 0.394 114.991 114.554 0.071 0.000 2.684 168 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 168 T C 2.107 176.888 174.700 0.135 0.000 1.036 168 T CA 1.447 63.618 62.100 0.119 0.000 1.148 168 T CB -0.190 68.799 68.868 0.202 0.000 0.863 168 T HN 0.047 nan 8.240 nan 0.000 0.436 169 S N 0.527 116.306 115.700 0.132 0.000 2.368 169 S HA 0.017 4.487 4.470 -0.000 0.000 0.224 169 S C 1.299 176.036 174.600 0.229 0.000 1.029 169 S CA 0.241 58.566 58.200 0.208 0.000 0.988 169 S CB -0.264 63.149 63.200 0.354 0.000 0.838 169 S HN 0.259 nan 8.310 nan 0.000 0.462 174 Y N 1.238 121.385 120.300 -0.254 0.000 2.263 174 Y HA 0.170 4.720 4.550 -0.000 0.000 0.292 174 Y C 0.728 176.261 175.900 -0.612 0.000 1.130 174 Y CA 1.757 59.594 58.100 -0.437 0.000 1.179 174 Y CB 0.321 38.672 38.460 -0.183 0.000 0.998 174 Y HN 0.395 nan 8.280 nan 0.000 0.532 175 H N -0.718 118.401 119.070 0.081 0.000 2.490 175 H HA 0.192 4.748 4.556 -0.000 0.000 0.230 175 H C -1.993 173.353 175.328 0.030 0.000 1.417 175 H CA -1.419 54.652 56.048 0.039 0.000 1.449 175 H CB 0.966 30.746 29.762 0.029 0.000 1.649 175 H HN 0.135 nan 8.280 nan 0.000 0.519 176 P HA -0.196 nan 4.420 nan 0.000 0.218 176 P C 1.566 178.912 177.300 0.075 0.000 1.148 176 P CA 1.148 64.290 63.100 0.070 0.000 0.822 176 P CB 0.413 32.137 31.700 0.039 0.000 0.784 177 E N 0.671 120.917 120.200 0.078 0.000 2.333 177 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 177 E C 1.709 178.347 176.600 0.063 0.000 1.007 177 E CA 0.917 57.356 56.400 0.065 0.000 0.845 177 E CB -1.056 28.681 29.700 0.061 0.000 0.766 177 E HN 0.335 nan 8.360 nan 0.000 0.507 178 L N 0.864 122.133 121.223 0.077 0.000 2.607 178 L HA 0.240 4.580 4.340 -0.000 0.000 0.228 178 L C 0.673 177.566 176.870 0.037 0.000 1.123 178 L CA -0.160 54.705 54.840 0.040 0.000 0.890 178 L CB 1.089 43.150 42.059 0.004 0.000 1.103 178 L HN -0.044 nan 8.230 nan 0.000 0.468 179 V N -0.124 119.827 119.914 0.062 0.000 2.638 179 V HA 0.449 4.569 4.120 -0.000 0.000 0.306 179 V C -1.375 174.776 176.094 0.096 0.000 1.052 179 V CA -0.578 61.769 62.300 0.078 0.000 0.885 179 V CB 2.163 34.036 31.823 0.084 0.000 0.999 179 V HN 0.212 nan 8.190 nan 0.000 0.424 180 N N 5.126 123.892 118.700 0.109 0.000 2.558 180 N HA 0.277 5.017 4.740 -0.000 0.000 0.242 180 N C 0.410 175.984 175.510 0.105 0.000 0.979 180 N CA -0.560 52.545 53.050 0.092 0.000 0.931 180 N CB 1.504 40.032 38.487 0.068 0.000 1.122 180 N HN 0.692 nan 8.380 nan 0.000 0.508 181 L N 4.126 125.402 121.223 0.088 0.000 2.187 181 L HA 0.065 4.405 4.340 -0.000 0.000 0.213 181 L C 1.874 178.718 176.870 -0.044 0.000 1.100 181 L CA 1.883 56.744 54.840 0.034 0.000 0.765 181 L CB -0.679 41.401 42.059 0.036 0.000 0.904 181 L HN 0.685 nan 8.230 nan 0.000 0.437 182 A N -0.952 121.865 122.820 -0.005 0.000 2.070 182 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 182 A C 2.078 179.650 177.584 -0.019 0.000 1.159 182 A CA 1.632 53.661 52.037 -0.014 0.000 0.656 182 A CB -0.519 18.484 19.000 0.005 0.000 0.800 182 A HN 0.636 nan 8.150 nan 0.000 0.453 183 E N -0.005 120.196 120.200 0.002 0.000 2.481 183 E HA 0.242 4.592 4.350 -0.000 0.000 0.195 183 E C 0.808 177.397 176.600 -0.019 0.000 1.047 183 E CA 0.085 56.496 56.400 0.019 0.000 0.867 183 E CB -0.087 29.655 29.700 0.071 0.000 0.858 183 E HN 0.613 nan 8.360 nan 0.000 0.513 184 A N 1.421 124.144 122.820 -0.162 0.000 2.462 184 A HA 0.431 4.751 4.320 -0.000 0.000 0.243 184 A C 0.750 178.249 177.584 -0.142 0.000 1.076 184 A CA 0.245 52.088 52.037 -0.324 0.000 0.773 184 A CB 0.390 18.882 19.000 -0.846 0.000 1.010 184 A HN 0.206 nan 8.150 nan 0.000 0.493 185 G N -0.024 108.735 108.800 -0.068 0.000 2.588 185 G HA2 0.383 4.343 3.960 -0.000 0.000 0.281 185 G HA3 0.383 4.343 3.960 -0.000 0.000 0.281 185 G C 0.013 174.879 174.900 -0.057 0.000 1.236 185 G CA -0.220 44.855 45.100 -0.041 0.000 0.969 185 G HN 0.619 nan 8.290 nan 0.000 0.504 186 D N -0.444 119.932 120.400 -0.040 0.000 2.348 186 D HA 0.072 4.712 4.640 -0.000 0.000 0.216 186 D C 2.008 178.288 176.300 -0.034 0.000 0.970 186 D CA 1.260 55.236 54.000 -0.041 0.000 0.889 186 D CB -0.175 40.605 40.800 -0.034 0.000 0.912 186 D HN 0.779 nan 8.370 nan 0.000 0.524 187 G N 0.474 109.261 108.800 -0.022 0.000 2.323 187 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.292 187 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.292 187 G C 0.350 175.220 174.900 -0.052 0.000 1.040 187 G CA 0.613 45.700 45.100 -0.021 0.000 0.942 187 G HN 0.631 nan 8.290 nan 0.000 0.506 188 E N -0.421 119.745 120.200 -0.056 0.000 2.373 188 E HA 0.674 5.024 4.350 -0.000 0.000 0.267 188 E C 0.651 177.185 176.600 -0.110 0.000 1.032 188 E CA 0.335 56.691 56.400 -0.073 0.000 0.889 188 E CB 0.716 30.380 29.700 -0.060 0.000 0.984 188 E HN 1.917 nan 8.360 nan 0.000 0.425 189 S N 0.921 116.541 115.700 -0.134 0.000 2.570 189 S HA 0.743 5.213 4.470 -0.000 0.000 0.286 189 S C -0.532 173.959 174.600 -0.181 0.000 1.099 189 S CA -1.056 57.028 58.200 -0.193 0.000 0.913 189 S CB 1.458 64.512 63.200 -0.243 0.000 1.085 189 S HN 0.465 nan 8.310 nan 0.000 0.480 190 K N 1.610 121.881 120.400 -0.214 0.000 2.207 190 K HA 0.611 4.931 4.320 -0.000 0.000 0.255 190 K C -2.503 173.927 176.600 -0.283 0.000 0.941 190 K CA -2.007 54.162 56.287 -0.197 0.000 0.825 190 K CB 1.502 33.908 32.500 -0.157 0.000 1.119 190 K HN 0.529 nan 8.250 nan 0.000 0.430 191 P HA 0.250 nan 4.420 nan 0.000 0.279 191 P C -0.646 176.468 177.300 -0.310 0.000 1.276 191 P CA -0.514 62.387 63.100 -0.332 0.000 0.801 191 P CB 0.464 32.061 31.700 -0.173 0.000 1.127 192 F N -0.811 119.078 119.950 -0.102 0.000 2.440 192 F HA 0.303 4.830 4.527 -0.000 0.000 0.323 192 F C 1.908 177.655 175.800 -0.087 0.000 1.192 192 F CA -0.094 57.838 58.000 -0.112 0.000 1.252 192 F CB -0.432 38.495 39.000 -0.122 0.000 1.214 192 F HN 0.353 nan 8.300 nan 0.000 0.578 193 A N 1.452 124.349 122.820 0.127 0.000 2.218 193 A HA 0.241 4.561 4.320 -0.000 0.000 0.209 193 A C 0.666 178.270 177.584 0.033 0.000 1.168 193 A CA 0.339 52.403 52.037 0.044 0.000 0.804 193 A CB -0.794 18.214 19.000 0.013 0.000 0.834 193 A HN 0.549 nan 8.150 nan 0.000 0.482 194 I N 0.322 120.919 120.570 0.044 0.000 2.307 194 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 194 I C 1.478 177.607 176.117 0.021 0.000 1.054 194 I CA -0.471 60.823 61.300 -0.010 0.000 1.218 194 I CB 1.408 39.350 38.000 -0.097 0.000 1.398 194 I HN 0.206 nan 8.210 nan 0.000 0.475 195 A N 4.201 127.032 122.820 0.018 0.000 1.908 195 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 195 A C 2.322 179.923 177.584 0.028 0.000 1.181 195 A CA 2.107 54.160 52.037 0.028 0.000 0.627 195 A CB -0.403 18.606 19.000 0.014 0.000 0.818 195 A HN 0.676 nan 8.150 nan 0.000 0.445 196 S N -0.172 115.531 115.700 0.005 0.000 2.400 196 S HA -0.110 4.360 4.470 -0.000 0.000 0.232 196 S C 1.724 176.326 174.600 0.003 0.000 1.025 196 S CA 1.496 59.697 58.200 0.002 0.000 0.993 196 S CB -0.442 62.750 63.200 -0.014 0.000 0.808 196 S HN 0.534 nan 8.310 nan 0.000 0.478 197 L N 1.424 122.633 121.223 -0.024 0.000 2.109 197 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 197 L C 2.071 179.031 176.870 0.150 0.000 1.086 197 L CA 0.702 55.516 54.840 -0.043 0.000 0.760 197 L CB -0.671 41.164 42.059 -0.373 0.000 0.910 197 L HN 0.256 nan 8.230 nan 0.000 0.437 198 N N 0.684 119.502 118.700 0.196 0.000 2.166 198 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 198 N C 1.538 177.105 175.510 0.095 0.000 1.019 198 N CA 1.251 54.395 53.050 0.158 0.000 0.856 198 N CB -0.138 38.407 38.487 0.097 0.000 0.993 198 N HN 0.481 nan 8.380 nan 0.000 0.426 199 E N 0.737 120.979 120.200 0.071 0.000 2.482 199 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 199 E C -0.139 176.499 176.600 0.064 0.000 1.047 199 E CA 0.091 56.524 56.400 0.054 0.000 0.869 199 E CB 0.051 29.773 29.700 0.037 0.000 0.836 199 E HN 0.230 nan 8.360 nan 0.000 0.520 200 K N -0.779 119.670 120.400 0.082 0.000 3.192 200 K HA -0.190 4.130 4.320 -0.000 0.000 0.278 200 K C 0.725 177.372 176.600 0.079 0.000 1.164 200 K CA 0.224 56.571 56.287 0.101 0.000 0.816 200 K CB -1.992 30.578 32.500 0.116 0.000 1.256 200 K HN 0.014 nan 8.250 nan 0.000 0.497 201 V N -0.414 119.532 119.914 0.053 0.000 2.407 201 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 201 V C 1.148 177.270 176.094 0.048 0.000 1.055 201 V CA 2.073 64.397 62.300 0.039 0.000 1.049 201 V CB -0.238 31.597 31.823 0.020 0.000 0.662 201 V HN 0.597 nan 8.190 nan 0.000 0.455 202 A N -2.349 120.501 122.820 0.050 0.000 2.527 202 A HA 0.638 4.958 4.320 -0.000 0.000 0.293 202 A C -1.968 175.690 177.584 0.123 0.000 1.117 202 A CA -0.550 51.532 52.037 0.074 0.000 0.723 202 A CB 1.112 20.125 19.000 0.021 0.000 1.313 202 A HN 0.262 nan 8.150 nan 0.000 0.411 203 W N 1.425 122.707 121.300 -0.030 0.000 2.520 203 W HA 0.639 5.299 4.660 -0.000 0.000 0.323 203 W C -1.463 175.027 176.519 -0.048 0.000 1.062 203 W CA -0.235 57.102 57.345 -0.014 0.000 1.215 203 W CB 1.599 31.069 29.460 0.017 0.000 1.340 203 W HN 0.532 nan 8.180 nan 0.000 0.516 204 V N 7.672 127.047 119.914 -0.898 0.000 2.841 204 V HA 0.451 4.571 4.120 -0.000 0.000 0.310 204 V C -1.913 173.369 176.094 -1.354 0.000 1.090 204 V CA -2.023 59.659 62.300 -1.030 0.000 0.930 204 V CB 2.314 33.700 31.823 -0.728 0.000 1.014 204 V HN 0.468 nan 8.190 nan 0.000 0.425 205 P HA 0.191 nan 4.420 nan 0.000 0.275 205 P C -0.526 176.858 177.300 0.141 0.000 1.227 205 P CA -0.471 62.370 63.100 -0.432 0.000 0.781 205 P CB 0.771 32.410 31.700 -0.101 0.000 0.906 206 R N 2.911 123.551 120.500 0.233 0.000 2.570 206 R HA 0.037 4.377 4.340 -0.000 0.000 0.277 206 R C -0.046 176.496 176.300 0.403 0.000 1.039 206 R CA 0.004 56.232 56.100 0.213 0.000 1.065 206 R CB -0.072 30.189 30.300 -0.067 0.000 0.964 206 R HN 0.582 nan 8.270 nan 0.000 0.428 207 H N 4.954 124.094 119.070 0.117 0.000 2.705 207 H HA -0.032 4.523 4.556 -0.000 0.000 0.291 207 H C 0.301 175.704 175.328 0.125 0.000 1.085 207 H CA -0.622 55.514 56.048 0.146 0.000 1.357 207 H CB 0.745 30.563 29.762 0.094 0.000 1.419 207 H HN 0.697 nan 8.280 nan 0.000 0.462 208 W N 3.194 124.516 121.300 0.035 0.000 2.388 208 W HA -0.172 4.488 4.660 -0.000 0.000 0.294 208 W C 1.734 178.257 176.519 0.006 0.000 1.212 208 W CA 1.369 58.714 57.345 -0.001 0.000 1.271 208 W CB 0.113 29.557 29.460 -0.026 0.000 1.126 208 W HN 0.774 nan 8.180 nan 0.000 0.535 209 D N 0.179 120.710 120.400 0.219 0.000 2.149 209 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 209 D C 1.488 177.828 176.300 0.068 0.000 0.990 209 D CA 1.355 55.428 54.000 0.122 0.000 0.839 209 D CB -0.667 40.194 40.800 0.102 0.000 0.948 209 D HN 0.155 nan 8.370 nan 0.000 0.460 210 K N 0.122 120.565 120.400 0.070 0.000 2.284 210 K HA 0.266 4.586 4.320 -0.000 0.000 0.198 210 K C 1.962 178.520 176.600 -0.069 0.000 1.048 210 K CA 0.760 57.053 56.287 0.011 0.000 0.987 210 K CB 0.431 32.948 32.500 0.027 0.000 0.800 210 K HN 0.228 nan 8.250 nan 0.000 0.486 211 A N 0.826 123.571 122.820 -0.125 0.000 2.115 211 A HA 0.052 4.372 4.320 -0.000 0.000 0.211 211 A C 1.121 178.538 177.584 -0.279 0.000 1.169 211 A CA 0.704 52.589 52.037 -0.254 0.000 0.787 211 A CB 0.347 19.111 19.000 -0.394 0.000 0.858 211 A HN 0.204 nan 8.150 nan 0.000 0.474 212 T N -2.577 111.831 114.554 -0.244 0.000 2.883 212 T HA 0.471 4.821 4.350 -0.000 0.000 0.296 212 T C 0.521 175.174 174.700 -0.078 0.000 1.117 212 T CA 0.093 62.070 62.100 -0.206 0.000 1.006 212 T CB 1.685 70.353 68.868 -0.334 0.000 1.191 212 T HN 0.006 nan 8.240 nan 0.000 0.508 213 V N 1.467 121.353 119.914 -0.046 0.000 2.690 213 V HA 0.182 4.302 4.120 -0.000 0.000 0.240 213 V C 1.511 177.620 176.094 0.025 0.000 1.078 213 V CA 1.197 63.492 62.300 -0.009 0.000 1.102 213 V CB -0.152 31.661 31.823 -0.016 0.000 0.800 213 V HN 0.953 nan 8.190 nan 0.000 0.479 214 D N -0.438 119.983 120.400 0.035 0.000 2.433 214 D HA 0.127 4.767 4.640 -0.000 0.000 0.211 214 D C 1.139 177.506 176.300 0.111 0.000 1.114 214 D CA 0.918 54.956 54.000 0.062 0.000 0.837 214 D CB 0.466 41.295 40.800 0.048 0.000 0.984 214 D HN 0.530 nan 8.370 nan 0.000 0.505 215 S N -2.546 113.248 115.700 0.156 0.000 2.488 215 S HA -0.132 4.338 4.470 -0.000 0.000 0.258 215 S C 0.924 175.775 174.600 0.418 0.000 1.281 215 S CA 0.490 58.895 58.200 0.341 0.000 1.334 215 S CB -2.340 61.035 63.200 0.292 0.000 1.647 215 S HN 0.844 nan 8.310 nan 0.000 0.635 216 G N 0.212 109.134 108.800 0.203 0.000 2.507 216 G HA2 0.587 4.547 3.960 -0.000 0.000 0.271 216 G HA3 0.587 4.547 3.960 -0.000 0.000 0.271 216 G C -0.526 174.415 174.900 0.068 0.000 1.189 216 G CA 0.037 45.231 45.100 0.157 0.000 0.859 216 G HN 1.132 nan 8.290 nan 0.000 0.542 217 V N 1.284 121.240 119.914 0.069 0.000 2.380 217 V HA 0.757 4.877 4.120 -0.000 0.000 0.272 217 V C 0.473 176.552 176.094 -0.025 0.000 1.011 217 V CA 0.353 62.626 62.300 -0.045 0.000 0.826 217 V CB 0.186 31.942 31.823 -0.113 0.000 1.040 217 V HN 1.685 nan 8.190 nan 0.000 0.441 218 G N 3.177 111.955 108.800 -0.038 0.000 2.627 218 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.680 218 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.680 218 G C -1.007 173.881 174.900 -0.020 0.000 1.341 218 G CA -0.930 44.151 45.100 -0.031 0.000 0.835 218 G HN 0.564 nan 8.290 nan 0.000 0.643 219 N N 2.303 120.989 118.700 -0.024 0.000 2.420 219 N HA 0.378 5.118 4.740 -0.000 0.000 0.262 219 N C -1.005 174.493 175.510 -0.019 0.000 1.144 219 N CA -1.629 51.407 53.050 -0.025 0.000 0.952 219 N CB 1.629 40.101 38.487 -0.025 0.000 1.081 219 N HN 0.263 nan 8.380 nan 0.000 0.480 220 P HA 0.097 nan 4.420 nan 0.000 0.255 220 P C 0.384 177.672 177.300 -0.021 0.000 1.248 220 P CA 0.450 63.545 63.100 -0.008 0.000 0.807 220 P CB 0.455 32.163 31.700 0.014 0.000 1.150 221 K N 0.614 120.991 120.400 -0.039 0.000 2.365 221 K HA -0.005 4.315 4.320 -0.000 0.000 0.199 221 K C 1.463 178.065 176.600 0.002 0.000 1.045 221 K CA 0.805 57.070 56.287 -0.037 0.000 0.962 221 K CB -0.027 32.445 32.500 -0.046 0.000 0.759 221 K HN 0.197 nan 8.250 nan 0.000 0.469 222 K N 0.713 121.128 120.400 0.025 0.000 2.437 222 K HA 0.169 4.489 4.320 -0.000 0.000 0.198 222 K C 0.080 176.730 176.600 0.084 0.000 1.024 222 K CA -0.243 56.074 56.287 0.049 0.000 1.148 222 K CB 0.728 33.259 32.500 0.052 0.000 0.860 222 K HN 0.028 nan 8.250 nan 0.000 0.515 223 A N 2.157 125.029 122.820 0.086 0.000 2.477 223 A HA 0.188 4.508 4.320 -0.000 0.000 0.246 223 A C 0.526 178.180 177.584 0.116 0.000 1.078 223 A CA 0.147 52.260 52.037 0.126 0.000 0.770 223 A CB 0.101 19.170 19.000 0.115 0.000 1.011 223 A HN 0.295 nan 8.150 nan 0.000 0.494 224 T N -1.707 112.932 114.554 0.141 0.000 2.896 224 T HA 0.633 4.983 4.350 -0.000 0.000 0.297 224 T C 0.889 175.666 174.700 0.128 0.000 1.108 224 T CA -0.046 62.121 62.100 0.112 0.000 1.004 224 T CB 1.479 70.396 68.868 0.083 0.000 1.159 224 T HN 1.334 nan 8.240 nan 0.000 0.499 225 A N 0.480 123.364 122.820 0.106 0.000 1.940 225 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 225 A C 2.149 179.782 177.584 0.081 0.000 1.176 225 A CA 2.021 54.129 52.037 0.117 0.000 0.631 225 A CB -1.106 17.957 19.000 0.104 0.000 0.814 225 A HN 1.011 nan 8.150 nan 0.000 0.446 226 E N -0.051 120.182 120.200 0.056 0.000 2.051 226 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 226 E C 1.966 178.569 176.600 0.005 0.000 0.991 226 E CA 1.409 57.818 56.400 0.015 0.000 0.799 226 E CB -0.118 29.592 29.700 0.017 0.000 0.748 226 E HN 0.619 nan 8.360 nan 0.000 0.449 227 K N -0.422 120.009 120.400 0.052 0.000 2.063 227 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 227 K C 2.151 178.834 176.600 0.138 0.000 1.048 227 K CA 1.174 57.496 56.287 0.058 0.000 0.928 227 K CB -0.305 32.278 32.500 0.138 0.000 0.713 227 K HN 0.213 nan 8.250 nan 0.000 0.442 228 G N 1.258 110.175 108.800 0.196 0.000 2.402 228 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 228 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 228 G C 1.348 176.186 174.900 -0.104 0.000 1.162 228 G CA 0.740 45.965 45.100 0.207 0.000 0.777 228 G HN 0.408 nan 8.290 nan 0.000 0.539 229 E N 0.197 120.129 120.200 -0.446 0.000 2.077 229 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 229 E C 2.462 178.876 176.600 -0.311 0.000 0.989 229 E CA 0.976 56.862 56.400 -0.857 0.000 0.800 229 E CB -0.140 29.144 29.700 -0.692 0.000 0.746 229 E HN 0.434 nan 8.360 nan 0.000 0.452 230 R N -0.838 119.600 120.500 -0.105 0.000 2.075 230 R HA -0.188 4.152 4.340 -0.000 0.000 0.232 230 R C 2.370 178.729 176.300 0.099 0.000 1.126 230 R CA 1.541 57.663 56.100 0.037 0.000 0.963 230 R CB -0.428 29.933 30.300 0.101 0.000 0.858 230 R HN 0.260 nan 8.270 nan 0.000 0.435 231 Y N 0.970 121.213 120.300 -0.095 0.000 2.145 231 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 231 Y C 2.065 177.881 175.900 -0.141 0.000 1.145 231 Y CA 1.663 59.579 58.100 -0.307 0.000 1.148 231 Y CB -0.466 37.982 38.460 -0.019 0.000 0.981 231 Y HN 0.030 nan 8.280 nan 0.000 0.507 232 V N -0.657 119.230 119.914 -0.047 0.000 2.759 232 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 232 V C 2.262 178.303 176.094 -0.088 0.000 1.080 232 V CA 2.044 64.296 62.300 -0.079 0.000 1.101 232 V CB -0.918 30.930 31.823 0.042 0.000 0.698 232 V HN 0.382 nan 8.190 nan 0.000 0.477 233 K N 1.736 122.084 120.400 -0.086 0.000 2.001 233 K HA -0.138 4.182 4.320 -0.000 0.000 0.214 233 K C 0.224 176.787 176.600 -0.061 0.000 1.050 233 K CA 2.356 58.611 56.287 -0.052 0.000 0.934 233 K CB -1.300 31.182 32.500 -0.030 0.000 0.718 233 K HN 0.554 nan 8.250 nan 0.000 0.443 234 P HA -0.132 nan 4.420 nan 0.000 0.219 234 P C 1.472 178.702 177.300 -0.117 0.000 1.150 234 P CA 1.317 64.370 63.100 -0.079 0.000 0.814 234 P CB -0.085 31.585 31.700 -0.050 0.000 0.787 235 I N -0.414 120.053 120.570 -0.172 0.000 2.127 235 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 235 I C 2.584 178.643 176.117 -0.097 0.000 1.075 235 I CA 1.312 62.533 61.300 -0.133 0.000 1.334 235 I CB -0.960 36.972 38.000 -0.114 0.000 1.040 235 I HN -0.191 nan 8.210 nan 0.000 0.405 236 V N 0.619 120.485 119.914 -0.079 0.000 2.287 236 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 236 V C 2.621 178.634 176.094 -0.135 0.000 1.053 236 V CA 2.021 64.270 62.300 -0.086 0.000 1.027 236 V CB -0.678 31.130 31.823 -0.024 0.000 0.646 236 V HN 0.472 nan 8.190 nan 0.000 0.447 237 E N 0.511 120.650 120.200 -0.101 0.000 2.058 237 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 237 E C 2.312 178.833 176.600 -0.132 0.000 0.997 237 E CA 1.598 57.938 56.400 -0.100 0.000 0.801 237 E CB -0.131 29.531 29.700 -0.062 0.000 0.746 237 E HN 0.554 nan 8.360 nan 0.000 0.450 238 K N 0.074 120.398 120.400 -0.126 0.000 2.097 238 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 238 K C 2.440 178.917 176.600 -0.204 0.000 1.049 238 K CA 0.922 57.131 56.287 -0.129 0.000 0.933 238 K CB -0.107 32.334 32.500 -0.097 0.000 0.717 238 K HN 0.175 nan 8.250 nan 0.000 0.442 239 L N 0.228 121.279 121.223 -0.286 0.000 2.109 239 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 239 L C 2.544 178.838 176.870 -0.960 0.000 1.086 239 L CA 0.853 55.375 54.840 -0.530 0.000 0.760 239 L CB -0.493 41.278 42.059 -0.480 0.000 0.910 239 L HN 0.181 nan 8.230 nan 0.000 0.437 240 A N 0.391 122.808 122.820 -0.671 0.000 1.908 240 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 240 A C 2.387 179.813 177.584 -0.265 0.000 1.181 240 A CA 1.850 53.591 52.037 -0.493 0.000 0.627 240 A CB -1.283 17.586 19.000 -0.217 0.000 0.818 240 A HN 0.445 nan 8.150 nan 0.000 0.445 241 G N -0.180 108.503 108.800 -0.194 0.000 2.418 241 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 241 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 241 G C 1.509 176.372 174.900 -0.062 0.000 1.158 241 G CA 1.224 46.268 45.100 -0.094 0.000 0.771 241 G HN 0.556 nan 8.290 nan 0.000 0.545 242 L N -0.156 121.003 121.223 -0.106 0.000 2.012 242 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 242 L C 2.530 179.488 176.870 0.146 0.000 1.073 242 L CA 1.692 56.527 54.840 -0.009 0.000 0.748 242 L CB -0.579 41.469 42.059 -0.019 0.000 0.891 242 L HN 0.152 nan 8.230 nan 0.000 0.431 243 F N 0.546 120.485 119.950 -0.018 0.000 2.126 243 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 243 F C 2.515 178.309 175.800 -0.011 0.000 1.096 243 F CA 1.372 59.360 58.000 -0.020 0.000 1.255 243 F CB -1.374 37.613 39.000 -0.023 0.000 0.997 243 F HN 0.254 nan 8.300 nan 0.000 0.479 244 E N 0.168 120.475 120.200 0.178 0.000 2.038 244 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 244 E C 0.949 177.614 176.600 0.108 0.000 1.000 244 E CA 1.059 57.522 56.400 0.104 0.000 0.803 244 E CB -0.238 29.498 29.700 0.061 0.000 0.750 244 E HN 0.455 nan 8.360 nan 0.000 0.448 248 Q N -0.099 119.709 119.800 0.013 0.000 2.352 248 Q HA 0.246 4.586 4.340 -0.000 0.000 0.212 248 Q C -0.328 175.506 176.000 -0.278 0.000 0.888 248 Q CA 0.254 55.992 55.803 -0.109 0.000 0.934 248 Q CB 0.527 29.196 28.738 -0.115 0.000 1.093 248 Q HN 0.733 nan 8.270 nan 0.000 0.523 249 H N -0.181 118.884 119.070 -0.008 0.000 2.797 249 H HA 0.251 4.807 4.556 -0.000 0.000 0.372 249 H C -0.916 174.405 175.328 -0.011 0.000 1.168 249 H CA -0.793 55.249 56.048 -0.010 0.000 1.163 249 H CB 1.707 31.456 29.762 -0.020 0.000 1.778 249 H HN 0.027 nan 8.280 nan 0.000 0.551 250 D N 1.196 121.675 120.400 0.132 0.000 2.344 250 D HA -0.033 4.607 4.640 -0.000 0.000 0.244 250 D C 1.477 177.817 176.300 0.065 0.000 1.134 250 D CA -0.449 53.604 54.000 0.088 0.000 0.930 250 D CB 1.962 42.815 40.800 0.088 0.000 1.175 250 D HN 0.285 nan 8.370 nan 0.000 0.437 251 L N 1.541 122.782 121.223 0.031 0.000 2.013 251 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 251 L C -0.097 176.615 176.870 -0.263 0.000 1.073 251 L CA 1.906 56.692 54.840 -0.091 0.000 0.753 251 L CB -0.292 41.756 42.059 -0.020 0.000 0.890 251 L HN 0.364 nan 8.230 nan 0.000 0.432 252 Y N -0.978 119.338 120.300 0.027 0.000 2.462 252 Y HA 0.584 5.134 4.550 -0.000 0.000 0.346 252 Y C 0.175 176.097 175.900 0.037 0.000 0.976 252 Y CA -0.968 57.146 58.100 0.023 0.000 1.044 252 Y CB 1.558 40.030 38.460 0.019 0.000 1.230 252 Y HN 0.041 nan 8.280 nan 0.000 0.455 253 E N 0.000 120.311 120.200 0.185 0.000 2.725 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 253 E CA 0.000 56.480 56.400 0.132 0.000 0.976 253 E CB 0.000 29.774 29.700 0.123 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440