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_D 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 0.000 175.523 175.510 0.021 0.000 1.280 2 N CA 0.000 53.059 53.050 0.015 0.000 0.885 2 N CB 0.000 38.493 38.487 0.010 0.000 1.341 3 K N 0.661 121.075 120.400 0.023 0.000 2.362 3 K HA -0.086 4.234 4.320 -0.000 0.000 0.200 3 K C 1.179 177.810 176.600 0.051 0.000 1.046 3 K CA 0.735 57.039 56.287 0.028 0.000 0.952 3 K CB 0.457 32.971 32.500 0.024 0.000 0.753 3 K HN 0.542 nan 8.250 nan 0.000 0.466 4 E N 0.649 120.887 120.200 0.063 0.000 2.106 4 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 4 E C 1.467 178.172 176.600 0.176 0.000 0.984 4 E CA 1.349 57.818 56.400 0.114 0.000 0.806 4 E CB 0.427 30.165 29.700 0.065 0.000 0.750 4 E HN 0.211 nan 8.360 nan 0.000 0.458 5 V N -2.593 117.376 119.914 0.093 0.000 3.398 5 V HA 0.256 4.376 4.120 -0.000 0.000 0.298 5 V C -0.307 175.777 176.094 -0.016 0.000 1.496 5 V CA -0.283 62.059 62.300 0.071 0.000 1.044 5 V CB 0.953 32.807 31.823 0.051 0.000 0.880 5 V HN -0.021 nan 8.190 nan 0.000 0.443 6 D N 0.508 120.900 120.400 -0.013 0.000 2.454 6 D HA 0.357 4.997 4.640 -0.000 0.000 0.247 6 D C 0.603 176.903 176.300 0.000 0.000 1.129 6 D CA -0.472 53.520 54.000 -0.013 0.000 0.877 6 D CB 1.643 42.453 40.800 0.016 0.000 1.082 6 D HN 0.102 nan 8.370 nan 0.000 0.537 7 L N 2.812 124.016 121.223 -0.031 0.000 2.265 7 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 7 L C 1.872 178.725 176.870 -0.028 0.000 1.117 7 L CA 1.351 56.158 54.840 -0.054 0.000 0.782 7 L CB -0.143 41.857 42.059 -0.098 0.000 0.914 7 L HN 0.313 nan 8.230 nan 0.000 0.441 8 S N -1.361 114.342 115.700 0.006 0.000 2.442 8 S HA -0.102 4.368 4.470 -0.000 0.000 0.236 8 S C 1.544 176.129 174.600 -0.026 0.000 1.007 8 S CA 1.332 59.516 58.200 -0.026 0.000 0.965 8 S CB -0.179 62.986 63.200 -0.058 0.000 0.773 8 S HN 0.513 nan 8.310 nan 0.000 0.504 9 V N -2.581 117.331 119.914 -0.003 0.000 3.477 9 V HA 0.392 4.512 4.120 -0.000 0.000 0.297 9 V C 0.615 176.705 176.094 -0.006 0.000 1.433 9 V CA -0.347 61.950 62.300 -0.005 0.000 1.052 9 V CB 0.200 32.027 31.823 0.008 0.000 0.895 9 V HN 0.220 nan 8.190 nan 0.000 0.438 10 S N 0.742 116.436 115.700 -0.010 0.000 2.655 10 S HA 0.645 5.115 4.470 -0.000 0.000 0.265 10 S C 0.097 174.690 174.600 -0.012 0.000 1.240 10 S CA 0.313 58.508 58.200 -0.008 0.000 0.986 10 S CB 1.121 64.311 63.200 -0.017 0.000 0.985 10 S HN 1.115 nan 8.310 nan 0.000 0.562 11 C N 2.152 121.449 119.300 -0.004 0.000 3.090 11 C HA 0.595 5.055 4.460 -0.000 0.000 0.305 11 C C 1.190 176.182 174.990 0.005 0.000 1.292 11 C CA -0.909 58.107 59.018 -0.003 0.000 1.482 11 C CB 0.174 27.914 27.740 -0.000 0.000 1.897 11 C HN 0.865 nan 8.230 nan 0.000 0.469 12 L N 2.789 124.014 121.223 0.004 0.000 2.042 12 L HA 0.152 4.492 4.340 -0.000 0.000 0.210 12 L C 2.333 179.218 176.870 0.025 0.000 1.076 12 L CA 2.882 57.730 54.840 0.013 0.000 0.749 12 L CB -1.040 41.025 42.059 0.010 0.000 0.893 12 L HN 1.070 nan 8.230 nan 0.000 0.432 13 G N -1.055 107.757 108.800 0.020 0.000 2.442 13 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.219 13 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.219 13 G C 1.700 176.619 174.900 0.032 0.000 1.141 13 G CA 1.365 46.478 45.100 0.022 0.000 0.763 13 G HN 0.552 nan 8.290 nan 0.000 0.554 14 K N 0.331 120.753 120.400 0.036 0.000 2.155 14 K HA 0.265 4.585 4.320 -0.000 0.000 0.203 14 K C 2.607 179.259 176.600 0.088 0.000 1.052 14 K CA 1.730 58.047 56.287 0.050 0.000 0.948 14 K CB -0.779 31.749 32.500 0.046 0.000 0.728 14 K HN 0.883 nan 8.250 nan 0.000 0.448 15 V N -0.470 119.507 119.914 0.104 0.000 3.431 15 V HA 0.084 4.204 4.120 -0.000 0.000 0.253 15 V C 2.225 178.435 176.094 0.193 0.000 1.184 15 V CA 1.190 63.609 62.300 0.197 0.000 1.104 15 V CB 0.160 32.058 31.823 0.124 0.000 0.799 15 V HN 0.597 nan 8.190 nan 0.000 0.462 16 K N 2.446 122.911 120.400 0.108 0.000 2.283 16 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 16 K C 1.730 178.380 176.600 0.083 0.000 1.048 16 K CA 1.775 58.115 56.287 0.089 0.000 0.948 16 K CB -0.264 32.267 32.500 0.051 0.000 0.742 16 K HN 0.639 nan 8.250 nan 0.000 0.458 17 E N 1.375 121.618 120.200 0.072 0.000 2.481 17 E HA 0.084 4.434 4.350 -0.000 0.000 0.198 17 E C 0.030 176.650 176.600 0.033 0.000 1.027 17 E CA -0.174 56.252 56.400 0.043 0.000 0.900 17 E CB 0.035 29.750 29.700 0.024 0.000 0.993 17 E HN 0.329 nan 8.360 nan 0.000 0.482 18 L N 1.474 122.734 121.223 0.062 0.000 2.322 18 L HA 0.407 4.746 4.340 -0.000 0.000 0.279 18 L C 0.141 176.990 176.870 -0.036 0.000 1.036 18 L CA -1.205 53.611 54.840 -0.040 0.000 0.807 18 L CB 1.299 43.271 42.059 -0.145 0.000 1.226 18 L HN -0.173 nan 8.230 nan 0.000 0.433 19 K N 2.164 122.489 120.400 -0.125 0.000 2.349 19 K HA 0.244 4.564 4.320 -0.000 0.000 0.288 19 K C -1.423 175.049 176.600 -0.215 0.000 1.058 19 K CA 0.197 56.444 56.287 -0.067 0.000 0.953 19 K CB 0.222 32.686 32.500 -0.061 0.000 0.997 19 K HN 0.204 nan 8.250 nan 0.000 0.477 20 Y N 2.809 123.188 120.300 0.133 0.000 2.360 20 Y HA 0.212 4.762 4.550 -0.000 0.000 0.337 20 Y C 0.770 176.745 175.900 0.125 0.000 1.039 20 Y CA -0.307 57.861 58.100 0.112 0.000 1.109 20 Y CB 1.909 40.428 38.460 0.099 0.000 1.201 20 Y HN 0.733 nan 8.280 nan 0.000 0.458 21 D N 1.198 121.678 120.400 0.133 0.000 2.369 21 D HA 0.105 4.745 4.640 -0.000 0.000 0.231 21 D C -0.391 175.922 176.300 0.022 0.000 0.967 21 D CA 1.091 55.131 54.000 0.067 0.000 0.905 21 D CB 0.720 41.528 40.800 0.013 0.000 1.044 21 D HN 0.178 nan 8.370 nan 0.000 0.487 22 V N 2.090 121.975 119.914 -0.050 0.000 2.789 22 V HA 0.298 4.418 4.120 -0.000 0.000 0.311 22 V C -0.492 175.443 176.094 -0.266 0.000 1.073 22 V CA -0.877 61.323 62.300 -0.168 0.000 0.921 22 V CB 3.010 34.706 31.823 -0.211 0.000 1.009 22 V HN -0.047 nan 8.190 nan 0.000 0.426 23 I N 4.937 125.317 120.570 -0.316 0.000 2.392 23 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 23 I C -0.460 175.466 176.117 -0.318 0.000 0.985 23 I CA -0.609 60.478 61.300 -0.354 0.000 1.221 23 I CB 1.605 39.387 38.000 -0.363 0.000 1.366 23 I HN 0.331 nan 8.210 nan 0.000 0.467 24 I N 6.813 127.191 120.570 -0.320 0.000 2.362 24 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 24 I C -0.348 175.675 176.117 -0.157 0.000 0.994 24 I CA -0.911 60.226 61.300 -0.273 0.000 1.158 24 I CB 1.564 39.360 38.000 -0.341 0.000 1.315 24 I HN 0.294 nan 8.210 nan 0.000 0.451 25 L N 9.768 130.937 121.223 -0.090 0.000 2.313 25 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 25 L C -2.515 174.373 176.870 0.030 0.000 1.028 25 L CA -1.781 53.036 54.840 -0.039 0.000 0.871 25 L CB 1.070 43.126 42.059 -0.005 0.000 1.242 25 L HN 0.231 nan 8.230 nan 0.000 0.434 26 P HA 0.088 nan 4.420 nan 0.000 0.271 26 P C -1.459 175.944 177.300 0.171 0.000 1.220 26 P CA 0.001 63.170 63.100 0.115 0.000 0.768 26 P CB 0.343 32.104 31.700 0.103 0.000 0.848 27 W N 4.501 125.854 121.300 0.089 0.000 2.647 27 W HA 0.550 5.210 4.660 0.000 0.000 0.328 27 W C -0.380 176.281 176.519 0.236 0.000 1.018 27 W CA -0.266 57.164 57.345 0.142 0.000 1.245 27 W CB 2.153 31.698 29.460 0.141 0.000 1.356 27 W HN 0.509 nan 8.180 nan 0.000 0.443 28 G N 2.110 111.200 108.800 0.483 0.000 3.175 28 G HA2 0.829 4.789 3.960 -0.000 0.000 0.153 28 G HA3 0.829 4.789 3.960 -0.000 0.000 0.153 28 G C -1.375 173.747 174.900 0.369 0.000 1.216 28 G CA -0.154 45.185 45.100 0.398 0.000 0.943 28 G HN 0.765 nan 8.290 nan 0.000 0.611 29 A N -1.916 121.020 122.820 0.193 0.000 2.605 29 A HA 0.653 4.973 4.320 -0.000 0.000 0.294 29 A C -0.933 176.717 177.584 0.110 0.000 1.062 29 A CA -0.386 51.729 52.037 0.130 0.000 0.682 29 A CB 1.026 19.982 19.000 -0.074 0.000 1.278 29 A HN 0.707 nan 8.150 nan 0.000 0.410 30 T N 1.724 116.348 114.554 0.116 0.000 2.832 30 T HA 0.576 4.926 4.350 -0.000 0.000 0.313 30 T C -0.536 174.232 174.700 0.113 0.000 1.035 30 T CA 0.048 62.218 62.100 0.117 0.000 0.950 30 T CB 0.086 68.989 68.868 0.059 0.000 0.984 30 T HN 0.610 nan 8.240 nan 0.000 0.486 31 E N 3.725 124.013 120.200 0.147 0.000 2.321 31 E HA 0.337 4.687 4.350 -0.000 0.000 0.281 31 E C -2.989 173.535 176.600 -0.128 0.000 0.910 31 E CA -2.518 53.831 56.400 -0.085 0.000 0.770 31 E CB 2.087 31.693 29.700 -0.157 0.000 1.225 31 E HN 0.181 nan 8.360 nan 0.000 0.417 32 P HA 0.060 nan 4.420 nan 0.000 0.265 32 P C -1.152 176.073 177.300 -0.126 0.000 1.193 32 P CA 0.229 63.049 63.100 -0.466 0.000 0.765 32 P CB 0.264 31.788 31.700 -0.294 0.000 0.823 33 H N 2.877 121.831 119.070 -0.193 0.000 2.541 33 H HA 0.248 4.804 4.556 -0.000 0.000 0.246 33 H C 0.549 175.786 175.328 -0.151 0.000 1.341 33 H CA -0.113 55.816 56.048 -0.198 0.000 1.469 33 H CB -0.151 29.431 29.762 -0.300 0.000 1.472 33 H HN 0.406 nan 8.280 nan 0.000 0.503 34 N N 0.654 119.392 118.700 0.064 0.000 2.615 34 N HA -0.270 4.470 4.740 -0.000 0.000 0.167 34 N C 0.391 175.976 175.510 0.125 0.000 0.858 34 N CA 1.311 54.447 53.050 0.143 0.000 0.890 34 N CB -0.302 38.347 38.487 0.270 0.000 0.837 34 N HN 0.477 nan 8.380 nan 0.000 0.671 35 L N 0.702 122.049 121.223 0.206 0.000 2.375 35 L HA 0.024 4.364 4.340 -0.000 0.000 0.215 35 L C 1.894 178.867 176.870 0.171 0.000 1.108 35 L CA 0.961 55.892 54.840 0.152 0.000 0.830 35 L CB -0.438 41.696 42.059 0.125 0.000 0.959 35 L HN 0.621 nan 8.230 nan 0.000 0.457 36 H N -1.487 117.599 119.070 0.026 0.000 2.729 36 H HA 0.293 4.849 4.556 -0.000 0.000 0.263 36 H C 0.724 176.068 175.328 0.026 0.000 0.961 36 H CA -0.336 55.729 56.048 0.029 0.000 1.217 36 H CB 0.137 29.914 29.762 0.026 0.000 1.447 36 H HN 0.170 nan 8.280 nan 0.000 0.496 37 L N 2.614 123.539 121.223 -0.497 0.000 2.360 37 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 37 L C -2.191 174.566 176.870 -0.188 0.000 1.057 37 L CA -2.145 52.462 54.840 -0.389 0.000 0.803 37 L CB 1.575 43.343 42.059 -0.485 0.000 1.207 37 L HN 0.006 nan 8.230 nan 0.000 0.445 38 P HA 0.022 nan 4.420 nan 0.000 0.272 38 P C -0.094 177.175 177.300 -0.052 0.000 1.223 38 P CA -0.074 62.989 63.100 -0.062 0.000 0.784 38 P CB 0.369 32.019 31.700 -0.084 0.000 0.923 39 Y N 0.605 120.889 120.300 -0.028 0.000 2.315 39 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 39 Y C 1.788 177.680 175.900 -0.013 0.000 1.154 39 Y CA 1.428 59.546 58.100 0.030 0.000 1.229 39 Y CB -0.413 38.058 38.460 0.019 0.000 0.980 39 Y HN 0.236 nan 8.280 nan 0.000 0.540 40 L N -0.807 120.448 121.223 0.054 0.000 2.685 40 L HA 0.016 4.356 4.340 -0.000 0.000 0.233 40 L C 1.706 178.522 176.870 -0.090 0.000 1.173 40 L CA 0.004 54.828 54.840 -0.027 0.000 0.961 40 L CB -0.422 41.590 42.059 -0.078 0.000 1.217 40 L HN 0.127 nan 8.230 nan 0.000 0.478 41 T N -0.176 114.254 114.554 -0.206 0.000 2.685 41 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 41 T C 1.242 175.900 174.700 -0.070 0.000 1.034 41 T CA 1.896 63.829 62.100 -0.279 0.000 1.149 41 T CB -0.109 68.302 68.868 -0.762 0.000 0.860 41 T HN 0.359 nan 8.240 nan 0.000 0.449 42 D N -0.198 120.231 120.400 0.048 0.000 2.312 42 D HA 0.037 4.677 4.640 -0.000 0.000 0.211 42 D C 1.980 178.429 176.300 0.248 0.000 0.964 42 D CA 0.313 54.484 54.000 0.285 0.000 0.877 42 D CB -0.318 40.731 40.800 0.415 0.000 0.924 42 D HN 0.437 nan 8.370 nan 0.000 0.515 43 C N -0.197 119.169 119.300 0.111 0.000 2.538 43 C HA 0.177 4.637 4.460 -0.000 0.000 0.281 43 C C 2.724 177.722 174.990 0.013 0.000 1.320 43 C CA -0.317 58.735 59.018 0.056 0.000 1.714 43 C CB -0.582 27.134 27.740 -0.041 0.000 2.095 43 C HN 0.281 nan 8.230 nan 0.000 0.497 44 I N 1.117 121.657 120.570 -0.050 0.000 2.179 44 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 44 I C 2.403 178.481 176.117 -0.064 0.000 1.088 44 I CA 1.611 62.858 61.300 -0.089 0.000 1.357 44 I CB -0.467 37.438 38.000 -0.158 0.000 1.051 44 I HN 0.324 nan 8.210 nan 0.000 0.409 45 L N 0.800 121.975 121.223 -0.079 0.000 1.994 45 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 45 L C -0.176 176.440 176.870 -0.424 0.000 1.071 45 L CA 1.473 56.156 54.840 -0.263 0.000 0.745 45 L CB -2.203 39.686 42.059 -0.283 0.000 0.892 45 L HN 0.213 nan 8.230 nan 0.000 0.431 46 P HA -0.208 nan 4.420 nan 0.000 0.220 46 P C 1.352 178.610 177.300 -0.069 0.000 1.148 46 P CA 1.582 64.614 63.100 -0.114 0.000 0.803 46 P CB -0.332 31.485 31.700 0.196 0.000 0.782 47 H N 0.934 119.926 119.070 -0.130 0.000 2.321 47 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 47 H C 1.114 176.323 175.328 -0.198 0.000 1.087 47 H CA 1.956 57.926 56.048 -0.130 0.000 1.319 47 H CB -0.266 29.425 29.762 -0.120 0.000 1.379 47 H HN -0.038 nan 8.280 nan 0.000 0.501 48 D N 0.591 120.816 120.400 -0.291 0.000 2.117 48 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 48 D C 2.585 178.542 176.300 -0.572 0.000 0.982 48 D CA 0.850 54.512 54.000 -0.563 0.000 0.828 48 D CB -0.244 39.929 40.800 -1.044 0.000 0.967 48 D HN 0.431 nan 8.370 nan 0.000 0.464 49 I N 1.035 121.321 120.570 -0.473 0.000 2.208 49 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 49 I C 2.391 178.449 176.117 -0.099 0.000 1.097 49 I CA 1.091 62.278 61.300 -0.188 0.000 1.363 49 I CB -0.262 37.629 38.000 -0.182 0.000 1.051 49 I HN -0.053 nan 8.210 nan 0.000 0.413 50 A N 0.423 123.184 122.820 -0.098 0.000 1.902 50 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 50 A C 2.427 180.007 177.584 -0.006 0.000 1.181 50 A CA 1.706 53.762 52.037 0.031 0.000 0.623 50 A CB -0.941 18.056 19.000 -0.004 0.000 0.818 50 A HN 0.249 nan 8.150 nan 0.000 0.443 51 V N 0.095 119.896 119.914 -0.189 0.000 2.343 51 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 51 V C 2.435 178.497 176.094 -0.053 0.000 1.051 51 V CA 2.243 64.446 62.300 -0.163 0.000 1.036 51 V CB -0.769 30.881 31.823 -0.288 0.000 0.654 51 V HN 0.614 nan 8.190 nan 0.000 0.451 52 E N 0.040 120.209 120.200 -0.051 0.000 2.072 52 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 52 E C 2.338 178.941 176.600 0.005 0.000 0.985 52 E CA 1.253 57.655 56.400 0.003 0.000 0.801 52 E CB -0.254 29.479 29.700 0.054 0.000 0.750 52 E HN 0.598 nan 8.360 nan 0.000 0.452 53 A N 1.412 124.229 122.820 -0.005 0.000 1.930 53 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 53 A C 2.361 179.986 177.584 0.069 0.000 1.175 53 A CA 1.530 53.521 52.037 -0.077 0.000 0.627 53 A CB -0.454 18.363 19.000 -0.305 0.000 0.815 53 A HN 0.283 nan 8.150 nan 0.000 0.443 54 A N -0.041 122.923 122.820 0.240 0.000 1.902 54 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 54 A C 1.898 179.548 177.584 0.110 0.000 1.181 54 A CA 1.671 53.854 52.037 0.243 0.000 0.623 54 A CB -0.539 18.544 19.000 0.138 0.000 0.818 54 A HN 0.623 nan 8.150 nan 0.000 0.443 55 E N -0.789 119.446 120.200 0.058 0.000 2.085 55 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 55 E C 1.945 178.560 176.600 0.025 0.000 0.994 55 E CA 1.284 57.703 56.400 0.031 0.000 0.801 55 E CB -0.254 29.457 29.700 0.018 0.000 0.743 55 E HN 0.496 nan 8.360 nan 0.000 0.453 56 L N 0.912 122.145 121.223 0.017 0.000 2.027 56 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 56 L C 2.222 179.096 176.870 0.006 0.000 1.074 56 L CA 2.025 56.864 54.840 -0.001 0.000 0.745 56 L CB -0.719 41.324 42.059 -0.027 0.000 0.898 56 L HN 0.052 nan 8.230 nan 0.000 0.433 57 A N -0.720 122.117 122.820 0.027 0.000 1.940 57 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 57 A C 2.247 179.855 177.584 0.040 0.000 1.176 57 A CA 2.148 54.216 52.037 0.051 0.000 0.631 57 A CB -0.989 18.099 19.000 0.147 0.000 0.814 57 A HN 0.506 nan 8.150 nan 0.000 0.446 58 L N 0.474 121.719 121.223 0.037 0.000 2.044 58 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 58 L C 2.765 179.636 176.870 0.002 0.000 1.075 58 L CA 2.711 57.559 54.840 0.012 0.000 0.747 58 L CB -0.666 41.397 42.059 0.006 0.000 0.903 58 L HN 0.480 nan 8.230 nan 0.000 0.435 59 S N -0.590 115.112 115.700 0.004 0.000 2.383 59 S HA -0.244 4.226 4.470 -0.000 0.000 0.227 59 S C 2.248 176.847 174.600 -0.002 0.000 1.026 59 S CA 1.193 59.393 58.200 -0.001 0.000 0.981 59 S CB -0.615 62.586 63.200 0.001 0.000 0.818 59 S HN 0.583 nan 8.310 nan 0.000 0.472 60 R N 1.232 121.732 120.500 -0.001 0.000 2.100 60 R HA 0.058 4.398 4.340 -0.000 0.000 0.220 60 R C 1.889 178.189 176.300 -0.001 0.000 1.091 60 R CA 1.508 57.606 56.100 -0.002 0.000 0.986 60 R CB -0.080 30.218 30.300 -0.005 0.000 0.888 60 R HN 0.610 nan 8.270 nan 0.000 0.444 61 S N -2.524 113.177 115.700 0.001 0.000 2.687 61 S HA 0.242 4.712 4.470 -0.000 0.000 0.247 61 S C 1.039 175.636 174.600 -0.005 0.000 1.050 61 S CA 0.168 58.369 58.200 0.001 0.000 1.063 61 S CB 1.190 64.395 63.200 0.009 0.000 1.039 61 S HN 0.504 nan 8.310 nan 0.000 0.580 62 G N 1.187 109.982 108.800 -0.008 0.000 2.155 62 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 62 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 62 G C 0.035 174.920 174.900 -0.025 0.000 0.983 62 G CA 0.219 45.307 45.100 -0.021 0.000 0.676 62 G HN 0.803 nan 8.290 nan 0.000 0.528 63 V N 1.024 120.935 119.914 -0.005 0.000 2.455 63 V HA 0.430 4.550 4.120 -0.000 0.000 0.273 63 V C 0.968 177.061 176.094 -0.003 0.000 1.045 63 V CA -0.243 62.058 62.300 0.001 0.000 0.976 63 V CB 1.369 33.214 31.823 0.037 0.000 0.993 63 V HN 0.423 nan 8.190 nan 0.000 0.475 64 R N 4.095 124.567 120.500 -0.046 0.000 2.295 64 R HA 0.592 4.932 4.340 -0.000 0.000 0.324 64 R C -0.976 175.325 176.300 0.001 0.000 0.968 64 R CA -0.301 55.749 56.100 -0.083 0.000 0.837 64 R CB 0.897 31.026 30.300 -0.285 0.000 1.133 64 R HN 0.819 nan 8.270 nan 0.000 0.450 70 P HA 0.237 nan 4.420 nan 0.000 0.271 70 P C -0.794 176.366 177.300 -0.232 0.000 1.218 70 P CA -0.322 62.709 63.100 -0.114 0.000 0.780 70 P CB 0.506 32.156 31.700 -0.083 0.000 0.901 71 V N 5.421 125.122 119.914 -0.355 0.000 2.385 71 V HA 0.192 4.312 4.120 -0.000 0.000 0.269 71 V C -1.409 174.410 176.094 -0.459 0.000 1.043 71 V CA -1.045 60.908 62.300 -0.578 0.000 0.906 71 V CB 1.118 32.149 31.823 -1.321 0.000 0.995 71 V HN 0.609 nan 8.190 nan 0.000 0.467 72 P HA 0.179 nan 4.420 nan 0.000 0.253 72 P C -0.388 176.594 177.300 -0.530 0.000 1.459 72 P CA 0.035 62.830 63.100 -0.509 0.000 0.908 72 P CB -0.117 31.221 31.700 -0.603 0.000 1.470 73 F N 0.695 120.686 119.950 0.070 0.000 2.311 73 F HA 0.543 5.070 4.527 -0.000 0.000 0.371 73 F C 1.240 177.242 175.800 0.337 0.000 1.083 73 F CA -0.899 57.202 58.000 0.168 0.000 1.113 73 F CB 1.039 40.106 39.000 0.113 0.000 1.349 73 F HN -0.147 nan 8.300 nan 0.000 0.470 74 G N 0.984 109.975 108.800 0.318 0.000 2.434 74 G HA2 0.660 4.620 3.960 -0.000 0.000 0.330 74 G HA3 0.660 4.620 3.960 -0.000 0.000 0.330 74 G C -1.120 173.672 174.900 -0.180 0.000 1.155 74 G CA -0.912 44.226 45.100 0.063 0.000 0.917 74 G HN 0.737 nan 8.290 nan 0.000 0.493 75 A N 1.285 123.994 122.820 -0.186 0.000 2.289 75 A HA 0.682 5.002 4.320 -0.000 0.000 0.298 75 A C -0.201 177.298 177.584 -0.143 0.000 1.208 75 A CA -0.529 51.461 52.037 -0.078 0.000 0.845 75 A CB 0.312 19.320 19.000 0.013 0.000 1.125 75 A HN 0.732 nan 8.150 nan 0.000 0.517 76 H N 1.275 120.634 119.070 0.483 0.000 2.812 76 H HA 0.460 5.016 4.556 -0.000 0.000 0.355 76 H C -0.608 174.701 175.328 -0.032 0.000 1.207 76 H CA -0.817 55.324 56.048 0.155 0.000 1.217 76 H CB 1.490 31.269 29.762 0.030 0.000 1.874 76 H HN 0.700 nan 8.280 nan 0.000 0.581 77 N N 0.515 119.211 118.700 -0.007 0.000 2.459 77 N HA 0.306 5.046 4.740 -0.000 0.000 0.288 77 N C -2.551 172.886 175.510 -0.122 0.000 1.186 77 N CA -1.788 51.241 53.050 -0.034 0.000 0.917 77 N CB 0.437 38.976 38.487 0.088 0.000 1.219 77 N HN 0.217 nan 8.380 nan 0.000 0.525 78 P HA 0.131 nan 4.420 nan 0.000 0.266 78 P C 0.696 177.934 177.300 -0.103 0.000 1.195 78 P CA 0.560 63.484 63.100 -0.293 0.000 0.768 78 P CB 0.446 31.707 31.700 -0.730 0.000 0.838 79 G N 1.823 110.598 108.800 -0.042 0.000 2.268 79 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.240 79 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.240 79 G C 1.062 175.988 174.900 0.044 0.000 1.010 79 G CA 0.170 45.312 45.100 0.069 0.000 0.618 79 G HN 0.546 nan 8.290 nan 0.000 0.516 80 Q N -0.474 119.280 119.800 -0.076 0.000 2.204 80 Q HA 0.182 4.522 4.340 -0.000 0.000 0.198 80 Q C 2.510 178.419 176.000 -0.151 0.000 0.946 80 Q CA 0.774 56.438 55.803 -0.231 0.000 0.859 80 Q CB 0.059 28.509 28.738 -0.481 0.000 0.946 80 Q HN 0.557 nan 8.270 nan 0.000 0.474 81 R N 1.556 122.000 120.500 -0.093 0.000 2.152 81 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 81 R C 1.910 178.190 176.300 -0.033 0.000 1.117 81 R CA 1.495 57.571 56.100 -0.039 0.000 0.981 81 R CB 0.137 30.422 30.300 -0.024 0.000 0.870 81 R HN 0.356 nan 8.270 nan 0.000 0.451 82 E N -0.053 120.126 120.200 -0.036 0.000 2.435 82 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 82 E C 0.085 176.658 176.600 -0.045 0.000 1.029 82 E CA 0.040 56.421 56.400 -0.031 0.000 0.865 82 E CB -0.006 29.686 29.700 -0.014 0.000 0.833 82 E HN 0.269 nan 8.360 nan 0.000 0.510 83 L N 3.428 124.625 121.223 -0.044 0.000 2.416 83 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 83 L C -1.918 174.903 176.870 -0.080 0.000 1.161 83 L CA -2.201 52.615 54.840 -0.040 0.000 0.845 83 L CB 0.147 42.193 42.059 -0.023 0.000 1.119 83 L HN -0.017 nan 8.230 nan 0.000 0.464 84 P HA -0.039 nan 4.420 nan 0.000 0.264 84 P C -0.262 176.823 177.300 -0.359 0.000 1.193 84 P CA 0.082 62.861 63.100 -0.535 0.000 0.763 84 P CB 0.290 31.533 31.700 -0.761 0.000 0.810 85 F N -1.052 118.918 119.950 0.033 0.000 2.914 85 F HA -0.216 4.311 4.527 -0.000 0.000 0.304 85 F C 1.075 176.917 175.800 0.070 0.000 0.712 85 F CA -0.106 57.871 58.000 -0.039 0.000 1.211 85 F CB -2.652 36.154 39.000 -0.323 0.000 1.515 85 F HN 0.340 nan 8.300 nan 0.000 0.350 86 C N 3.356 122.770 119.300 0.189 0.000 2.499 86 C HA 0.625 5.085 4.460 -0.000 0.000 0.386 86 C C 0.541 175.573 174.990 0.069 0.000 1.293 86 C CA -0.703 58.356 59.018 0.069 0.000 1.884 86 C CB -0.709 26.973 27.740 -0.098 0.000 2.509 86 C HN 0.234 nan 8.230 nan 0.000 0.566 87 I N 6.772 127.409 120.570 0.111 0.000 2.359 87 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 87 I C 0.211 176.530 176.117 0.337 0.000 1.018 87 I CA -0.161 61.265 61.300 0.209 0.000 1.173 87 I CB 0.438 38.583 38.000 0.242 0.000 1.326 87 I HN 0.762 nan 8.210 nan 0.000 0.462 88 H N 5.536 124.741 119.070 0.226 0.000 2.690 88 H HA 0.401 4.957 4.556 -0.000 0.000 0.314 88 H C -0.589 174.856 175.328 0.195 0.000 1.069 88 H CA 0.212 56.413 56.048 0.255 0.000 1.436 88 H CB 0.779 30.636 29.762 0.159 0.000 1.462 88 H HN 0.512 nan 8.280 nan 0.000 0.511 89 T N 6.555 120.855 114.554 -0.424 0.000 2.758 89 T HA 0.351 4.701 4.350 -0.000 0.000 0.285 89 T C 0.239 174.605 174.700 -0.558 0.000 0.981 89 T CA -0.879 61.025 62.100 -0.325 0.000 0.965 89 T CB 0.541 69.418 68.868 0.013 0.000 0.927 89 T HN 0.590 nan 8.240 nan 0.000 0.448 90 R N 1.454 121.759 120.500 -0.326 0.000 2.679 90 R HA 0.057 4.397 4.340 -0.000 0.000 0.268 90 R C 0.879 177.174 176.300 -0.008 0.000 1.044 90 R CA -0.265 55.778 56.100 -0.094 0.000 1.105 90 R CB 0.282 30.594 30.300 0.019 0.000 0.989 90 R HN 0.672 nan 8.270 nan 0.000 0.447 91 Y N 2.310 122.585 120.300 -0.043 0.000 2.151 91 Y HA -0.348 4.202 4.550 -0.000 0.000 0.284 91 Y C 2.131 178.022 175.900 -0.015 0.000 1.166 91 Y CA 2.347 60.420 58.100 -0.044 0.000 1.163 91 Y CB -0.153 38.282 38.460 -0.041 0.000 0.974 91 Y HN 0.782 nan 8.280 nan 0.000 0.511 92 A N -1.334 121.604 122.820 0.197 0.000 1.969 92 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 92 A C 2.212 179.828 177.584 0.054 0.000 1.169 92 A CA 2.057 54.176 52.037 0.137 0.000 0.635 92 A CB -1.129 17.933 19.000 0.104 0.000 0.810 92 A HN 0.490 nan 8.150 nan 0.000 0.445 93 T N 0.103 114.666 114.554 0.015 0.000 2.737 93 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 93 T C 2.055 176.764 174.700 0.016 0.000 1.038 93 T CA 1.622 63.709 62.100 -0.022 0.000 1.144 93 T CB -0.281 68.539 68.868 -0.081 0.000 0.866 93 T HN 0.617 nan 8.240 nan 0.000 0.434 94 Q N 0.729 120.549 119.800 0.034 0.000 2.096 94 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 94 Q C 2.489 178.575 176.000 0.143 0.000 0.982 94 Q CA 1.456 57.362 55.803 0.173 0.000 0.850 94 Q CB -0.215 28.496 28.738 -0.045 0.000 0.901 94 Q HN 0.573 nan 8.270 nan 0.000 0.422 95 Q N 0.118 119.904 119.800 -0.023 0.000 2.079 95 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 95 Q C 2.050 178.102 176.000 0.087 0.000 0.974 95 Q CA 1.149 56.967 55.803 0.025 0.000 0.840 95 Q CB -0.105 28.663 28.738 0.049 0.000 0.898 95 Q HN 0.373 nan 8.270 nan 0.000 0.430 96 A N 0.995 123.857 122.820 0.070 0.000 1.883 96 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 96 A C 1.987 179.608 177.584 0.061 0.000 1.186 96 A CA 1.518 53.588 52.037 0.055 0.000 0.624 96 A CB -0.754 18.262 19.000 0.026 0.000 0.822 96 A HN 0.478 nan 8.150 nan 0.000 0.444 97 I N -0.999 119.622 120.570 0.085 0.000 2.163 97 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 97 I C 2.409 178.604 176.117 0.129 0.000 1.085 97 I CA 1.398 62.749 61.300 0.086 0.000 1.347 97 I CB -0.325 37.731 38.000 0.094 0.000 1.044 97 I HN 0.371 nan 8.210 nan 0.000 0.408 98 L N 0.768 122.151 121.223 0.267 0.000 2.131 98 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 98 L C 2.340 179.252 176.870 0.071 0.000 1.092 98 L CA 1.809 56.783 54.840 0.224 0.000 0.759 98 L CB -0.629 41.590 42.059 0.267 0.000 0.903 98 L HN 0.206 nan 8.230 nan 0.000 0.435 99 E N -0.646 119.595 120.200 0.069 0.000 2.077 99 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 99 E C 1.683 178.280 176.600 -0.005 0.000 0.989 99 E CA 1.384 57.807 56.400 0.038 0.000 0.800 99 E CB -0.077 29.667 29.700 0.073 0.000 0.746 99 E HN 0.543 nan 8.360 nan 0.000 0.452 100 D N 0.437 120.841 120.400 0.006 0.000 2.117 100 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 100 D C 1.964 178.240 176.300 -0.040 0.000 0.982 100 D CA 0.732 54.725 54.000 -0.011 0.000 0.828 100 D CB -0.120 40.677 40.800 -0.005 0.000 0.967 100 D HN 0.164 nan 8.370 nan 0.000 0.464 101 I N 0.312 120.857 120.570 -0.042 0.000 2.179 101 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 101 I C 2.335 178.384 176.117 -0.113 0.000 1.088 101 I CA 0.678 61.944 61.300 -0.057 0.000 1.357 101 I CB -0.131 37.845 38.000 -0.039 0.000 1.051 101 I HN -0.105 nan 8.210 nan 0.000 0.409 102 V N -0.178 119.604 119.914 -0.220 0.000 2.427 102 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 102 V C 2.592 178.333 176.094 -0.590 0.000 1.051 102 V CA 2.056 64.024 62.300 -0.553 0.000 1.048 102 V CB -0.466 30.883 31.823 -0.790 0.000 0.666 102 V HN 0.471 nan 8.190 nan 0.000 0.456 103 S N -0.308 115.174 115.700 -0.364 0.000 2.359 103 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 103 S C 2.254 176.828 174.600 -0.042 0.000 1.035 103 S CA 2.244 60.344 58.200 -0.167 0.000 1.018 103 S CB -0.276 62.927 63.200 0.005 0.000 0.876 103 S HN 0.594 nan 8.310 nan 0.000 0.448 104 S N 1.364 117.046 115.700 -0.030 0.000 2.345 104 S HA 0.078 4.548 4.470 -0.000 0.000 0.220 104 S C 1.824 176.474 174.600 0.084 0.000 1.031 104 S CA 1.401 59.618 58.200 0.027 0.000 0.996 104 S CB -0.527 62.683 63.200 0.017 0.000 0.882 104 S HN 0.488 nan 8.310 nan 0.000 0.445 105 L N 0.769 122.051 121.223 0.099 0.000 2.083 105 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 105 L C 2.600 179.674 176.870 0.340 0.000 1.083 105 L CA 1.398 56.421 54.840 0.305 0.000 0.752 105 L CB -0.687 41.563 42.059 0.318 0.000 0.899 105 L HN 0.465 nan 8.230 nan 0.000 0.433 106 H N -0.039 119.075 119.070 0.074 0.000 2.357 106 H HA -0.118 4.438 4.556 -0.000 0.000 0.301 106 H C 2.254 177.633 175.328 0.084 0.000 1.082 106 H CA 1.786 57.899 56.048 0.108 0.000 1.342 106 H CB 0.262 29.968 29.762 -0.094 0.000 1.389 106 H HN 0.093 nan 8.280 nan 0.000 0.511 107 V N 1.299 121.311 119.914 0.163 0.000 2.392 107 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 107 V C 2.150 178.233 176.094 -0.019 0.000 1.059 107 V CA 2.035 64.389 62.300 0.090 0.000 1.051 107 V CB -0.448 31.428 31.823 0.089 0.000 0.658 107 V HN 0.472 nan 8.190 nan 0.000 0.455 108 Q N -0.566 119.213 119.800 -0.034 0.000 2.482 108 Q HA 0.210 4.550 4.340 -0.000 0.000 0.209 108 Q C 1.717 177.434 176.000 -0.471 0.000 0.961 108 Q CA 0.690 56.393 55.803 -0.168 0.000 0.945 108 Q CB 0.361 29.092 28.738 -0.011 0.000 1.012 108 Q HN 0.738 nan 8.270 nan 0.000 0.515 109 G N -0.093 108.483 108.800 -0.374 0.000 2.176 109 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.232 109 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.232 109 G C -0.175 174.485 174.900 -0.398 0.000 0.986 109 G CA -0.488 44.363 45.100 -0.414 0.000 0.643 109 G HN 0.229 nan 8.290 nan 0.000 0.522 110 F N 0.604 120.542 119.950 -0.020 0.000 2.429 110 F HA 0.685 5.212 4.527 -0.000 0.000 0.348 110 F C 1.606 177.357 175.800 -0.082 0.000 1.109 110 F CA -0.556 57.427 58.000 -0.028 0.000 1.232 110 F CB 0.850 39.861 39.000 0.020 0.000 1.157 110 F HN -0.131 nan 8.300 nan 0.000 0.564 111 R N 1.129 121.555 120.500 -0.124 0.000 2.549 111 R HA 0.221 4.561 4.340 -0.000 0.000 0.361 111 R C -0.687 175.184 176.300 -0.715 0.000 0.969 111 R CA -0.204 55.658 56.100 -0.396 0.000 1.158 111 R CB 0.487 30.716 30.300 -0.119 0.000 1.456 111 R HN 0.580 nan 8.270 nan 0.000 0.540 112 K N 0.951 120.963 120.400 -0.647 0.000 2.535 112 K HA 0.437 4.757 4.320 -0.000 0.000 0.250 112 K C -1.628 174.744 176.600 -0.380 0.000 0.948 112 K CA -0.673 55.338 56.287 -0.459 0.000 0.796 112 K CB 2.506 34.874 32.500 -0.219 0.000 1.216 112 K HN -0.179 nan 8.250 nan 0.000 0.432 113 L N 3.693 124.747 121.223 -0.281 0.000 2.436 113 L HA 0.559 4.899 4.340 -0.000 0.000 0.268 113 L C -2.044 174.773 176.870 -0.089 0.000 0.974 113 L CA -0.853 53.912 54.840 -0.126 0.000 0.826 113 L CB 1.779 43.893 42.059 0.091 0.000 1.291 113 L HN 0.625 nan 8.230 nan 0.000 0.406 114 L N 5.900 127.052 121.223 -0.119 0.000 2.313 114 L HA 0.635 4.975 4.340 -0.000 0.000 0.283 114 L C -1.001 175.826 176.870 -0.072 0.000 1.013 114 L CA -0.085 54.710 54.840 -0.075 0.000 0.816 114 L CB 1.241 43.271 42.059 -0.048 0.000 1.236 114 L HN 0.572 nan 8.230 nan 0.000 0.419 115 I N 5.969 126.486 120.570 -0.088 0.000 2.312 115 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 115 I C -0.686 175.392 176.117 -0.066 0.000 1.031 115 I CA -0.435 60.781 61.300 -0.140 0.000 1.293 115 I CB 1.228 38.962 38.000 -0.442 0.000 1.403 115 I HN 0.448 nan 8.210 nan 0.000 0.484 116 L N 7.024 128.269 121.223 0.036 0.000 2.283 116 L HA 0.361 4.701 4.340 -0.000 0.000 0.281 116 L C 0.139 177.146 176.870 0.228 0.000 1.033 116 L CA 0.291 55.211 54.840 0.133 0.000 0.848 116 L CB 1.179 43.336 42.059 0.164 0.000 1.226 116 L HN 0.556 nan 8.230 nan 0.000 0.429 117 S N 2.406 118.258 115.700 0.254 0.000 2.562 117 S HA 0.606 5.076 4.470 -0.000 0.000 0.275 117 S C 1.038 175.968 174.600 0.550 0.000 1.281 117 S CA 0.043 58.486 58.200 0.405 0.000 1.045 117 S CB 1.264 64.722 63.200 0.429 0.000 0.962 117 S HN 0.814 nan 8.310 nan 0.000 0.503 118 G N 1.761 110.956 108.800 0.658 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 -0.111 175.254 174.900 0.775 0.000 1.116 118 G CA -0.071 45.534 45.100 0.843 0.000 0.767 118 G HN 0.775 nan 8.290 nan 0.000 0.547 119 H N -0.640 118.755 119.070 0.542 0.000 2.823 119 H HA 0.497 5.053 4.556 -0.000 0.000 0.332 119 H C 1.251 176.786 175.328 0.345 0.000 0.980 119 H CA -0.336 55.944 56.048 0.387 0.000 1.286 119 H CB 1.431 31.379 29.762 0.310 0.000 1.541 119 H HN -0.065 nan 8.280 nan 0.000 0.521 120 G N 2.527 111.323 108.800 -0.007 0.000 2.471 120 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.219 120 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.219 120 G C 1.586 176.329 174.900 -0.262 0.000 1.125 120 G CA 0.461 45.588 45.100 0.045 0.000 0.775 120 G HN 0.736 nan 8.290 nan 0.000 0.548 121 G N 0.475 108.807 108.800 -0.780 0.000 2.470 121 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.220 121 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.220 121 G C 0.731 175.438 174.900 -0.321 0.000 1.121 121 G CA -0.137 44.657 45.100 -0.510 0.000 0.766 121 G HN 0.333 nan 8.290 nan 0.000 0.553 122 N N 1.641 120.144 118.700 -0.330 0.000 2.497 122 N HA 0.183 4.923 4.740 -0.000 0.000 0.271 122 N C -0.800 174.346 175.510 -0.607 0.000 1.142 122 N CA 0.180 52.949 53.050 -0.469 0.000 0.965 122 N CB 0.803 39.061 38.487 -0.382 0.000 1.077 122 N HN 0.083 nan 8.380 nan 0.000 0.462 123 N N 1.733 119.940 118.700 -0.821 0.000 2.430 123 N HA 0.274 5.014 4.740 -0.000 0.000 0.290 123 N C -0.464 174.626 175.510 -0.700 0.000 1.063 123 N CA -0.282 52.445 53.050 -0.538 0.000 0.883 123 N CB 1.113 39.464 38.487 -0.226 0.000 1.465 123 N HN 0.349 nan 8.380 nan 0.000 0.493 124 F N 0.869 120.743 119.950 -0.126 0.000 2.682 124 F HA 0.327 4.854 4.527 -0.000 0.000 0.308 124 F C 1.894 177.675 175.800 -0.032 0.000 1.093 124 F CA -0.176 57.734 58.000 -0.150 0.000 1.244 124 F CB 0.573 39.451 39.000 -0.203 0.000 1.052 124 F HN 0.193 nan 8.300 nan 0.000 0.573 125 K N 0.915 121.385 120.400 0.117 0.000 2.057 125 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 125 K C 1.700 178.361 176.600 0.101 0.000 1.049 125 K CA 0.873 57.213 56.287 0.089 0.000 0.931 125 K CB -0.607 31.916 32.500 0.039 0.000 0.714 125 K HN 0.295 nan 8.250 nan 0.000 0.440 129 R N 1.541 122.064 120.500 0.038 0.000 2.083 129 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 129 R C 1.297 177.594 176.300 -0.005 0.000 1.137 129 R CA 2.140 58.228 56.100 -0.020 0.000 0.951 129 R CB -0.221 30.114 30.300 0.059 0.000 0.851 129 R HN 0.338 nan 8.270 nan 0.000 0.434 130 D N 0.582 121.056 120.400 0.124 0.000 2.178 130 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 130 D C 1.909 178.310 176.300 0.169 0.000 0.974 130 D CA 0.976 55.096 54.000 0.201 0.000 0.841 130 D CB -0.054 40.853 40.800 0.178 0.000 0.953 130 D HN 0.182 nan 8.370 nan 0.000 0.478 131 L N 0.431 121.730 121.223 0.125 0.000 2.313 131 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 131 L C 2.372 179.326 176.870 0.140 0.000 1.119 131 L CA 0.503 55.443 54.840 0.165 0.000 0.809 131 L CB -0.188 41.960 42.059 0.148 0.000 0.933 131 L HN -0.050 nan 8.230 nan 0.000 0.449 132 A N -0.213 122.598 122.820 -0.014 0.000 1.969 132 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 132 A C 1.897 179.396 177.584 -0.142 0.000 1.169 132 A CA 1.403 53.369 52.037 -0.118 0.000 0.635 132 A CB -0.533 18.275 19.000 -0.320 0.000 0.810 132 A HN 0.322 nan 8.150 nan 0.000 0.445 133 F N -0.018 119.973 119.950 0.069 0.000 2.335 133 F HA 0.055 4.582 4.527 -0.000 0.000 0.296 133 F C 2.370 178.153 175.800 -0.028 0.000 1.091 133 F CA 0.967 58.982 58.000 0.024 0.000 1.399 133 F CB -0.392 38.617 39.000 0.015 0.000 1.067 133 F HN 0.280 nan 8.300 nan 0.000 0.520 134 E N -1.221 119.041 120.200 0.103 0.000 2.107 134 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 134 E C -0.166 176.185 176.600 -0.414 0.000 0.982 134 E CA 1.030 57.325 56.400 -0.175 0.000 0.809 134 E CB -0.027 29.538 29.700 -0.225 0.000 0.756 134 E HN 0.361 nan 8.360 nan 0.000 0.459 135 Y N -0.181 120.113 120.300 -0.010 0.000 2.748 135 Y HA 0.205 4.755 4.550 -0.000 0.000 0.359 135 Y C -1.927 174.026 175.900 0.089 0.000 1.030 135 Y CA -2.000 56.084 58.100 -0.026 0.000 1.169 135 Y CB 1.210 39.609 38.460 -0.101 0.000 1.127 135 Y HN 0.044 nan 8.280 nan 0.000 0.644 136 P HA -0.116 nan 4.420 nan 0.000 0.230 136 P C 0.531 177.941 177.300 0.183 0.000 1.158 136 P CA 1.318 64.509 63.100 0.151 0.000 0.769 136 P CB 0.352 32.124 31.700 0.119 0.000 0.807 137 D N -2.047 118.506 120.400 0.255 0.000 2.363 137 D HA 0.002 4.642 4.640 -0.000 0.000 0.214 137 D C -0.338 176.137 176.300 0.293 0.000 1.093 137 D CA -0.528 53.620 54.000 0.247 0.000 0.837 137 D CB -0.704 40.249 40.800 0.255 0.000 0.948 137 D HN 0.100 nan 8.370 nan 0.000 0.507 138 F N 1.525 121.590 119.950 0.192 0.000 2.347 138 F HA 0.360 4.887 4.527 -0.000 0.000 0.366 138 F C -0.700 175.155 175.800 0.092 0.000 1.107 138 F CA -1.465 56.632 58.000 0.162 0.000 1.058 138 F CB 1.217 40.337 39.000 0.200 0.000 1.236 138 F HN -0.210 nan 8.300 nan 0.000 0.456 139 L N 7.747 128.928 121.223 -0.069 0.000 2.313 139 L HA 0.478 4.818 4.340 -0.000 0.000 0.282 139 L C -0.955 175.901 176.870 -0.023 0.000 1.092 139 L CA 0.167 54.993 54.840 -0.024 0.000 0.831 139 L CB 0.097 42.115 42.059 -0.068 0.000 1.159 139 L HN 0.464 nan 8.230 nan 0.000 0.442 140 I N 5.643 126.265 120.570 0.087 0.000 2.436 140 I HA 0.653 4.823 4.170 -0.000 0.000 0.289 140 I C -0.081 176.055 176.117 0.031 0.000 1.010 140 I CA -0.588 60.763 61.300 0.083 0.000 1.098 140 I CB 1.644 39.734 38.000 0.150 0.000 1.266 140 I HN 0.765 nan 8.210 nan 0.000 0.434 141 A N 4.808 127.629 122.820 0.002 0.000 2.337 141 A HA 0.973 5.293 4.320 -0.000 0.000 0.331 141 A C -0.693 176.881 177.584 -0.017 0.000 1.137 141 A CA -0.584 51.453 52.037 -0.001 0.000 0.807 141 A CB 1.625 20.625 19.000 -0.000 0.000 1.250 141 A HN 0.812 nan 8.150 nan 0.000 0.468 142 A N 0.093 122.909 122.820 -0.007 0.000 2.414 142 A HA 0.892 5.212 4.320 -0.000 0.000 0.306 142 A C -0.346 177.243 177.584 0.009 0.000 1.054 142 A CA 0.064 52.090 52.037 -0.019 0.000 0.724 142 A CB 1.385 20.401 19.000 0.026 0.000 1.267 142 A HN 2.450 nan 8.150 nan 0.000 0.418 143 A N 2.044 124.871 122.820 0.011 0.000 2.515 143 A HA 0.728 5.048 4.320 -0.000 0.000 0.298 143 A C -1.085 176.482 177.584 -0.029 0.000 1.059 143 A CA -0.818 51.214 52.037 -0.008 0.000 0.698 143 A CB 1.130 20.135 19.000 0.008 0.000 1.289 143 A HN 0.717 nan 8.150 nan 0.000 0.404 144 N N 2.793 121.380 118.700 -0.188 0.000 2.444 144 N HA 0.102 4.842 4.740 -0.000 0.000 0.271 144 N C 1.256 176.487 175.510 -0.465 0.000 1.069 144 N CA -0.406 52.361 53.050 -0.472 0.000 0.965 144 N CB 0.917 38.742 38.487 -1.104 0.000 1.092 144 N HN 0.956 nan 8.380 nan 0.000 0.476 145 W N 4.176 125.348 121.300 -0.213 0.000 2.342 145 W HA -0.191 4.469 4.660 0.000 0.000 0.297 145 W C 0.723 177.215 176.519 -0.044 0.000 1.213 145 W CA 0.557 57.868 57.345 -0.057 0.000 1.251 145 W CB -0.769 28.748 29.460 0.095 0.000 1.136 145 W HN 0.494 nan 8.180 nan 0.000 0.526 146 F N 1.025 120.387 119.950 -0.979 0.000 2.802 146 F HA 0.285 4.811 4.527 -0.000 0.000 0.300 146 F C 1.441 177.081 175.800 -0.265 0.000 1.168 146 F CA 0.569 58.011 58.000 -0.930 0.000 1.433 146 F CB -0.924 37.345 39.000 -1.217 0.000 1.115 146 F HN -0.081 nan 8.300 nan 0.000 0.582 147 E N -0.010 119.931 120.200 -0.431 0.000 2.526 147 E HA 0.096 4.446 4.350 -0.000 0.000 0.208 147 E C 1.927 178.478 176.600 -0.081 0.000 0.997 147 E CA 0.012 56.300 56.400 -0.186 0.000 0.961 147 E CB 0.489 30.029 29.700 -0.266 0.000 1.030 147 E HN 0.329 nan 8.360 nan 0.000 0.483 148 V N 0.833 120.701 119.914 -0.076 0.000 2.427 148 V HA -0.079 4.040 4.120 -0.000 0.000 0.248 148 V C 0.865 176.957 176.094 -0.004 0.000 1.051 148 V CA 1.035 63.314 62.300 -0.035 0.000 1.048 148 V CB 0.138 31.946 31.823 -0.026 0.000 0.666 148 V HN -0.027 nan 8.190 nan 0.000 0.456 149 V N -0.538 119.391 119.914 0.025 0.000 2.638 149 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 149 V C -0.062 176.201 176.094 0.280 0.000 1.052 149 V CA -0.589 61.772 62.300 0.101 0.000 0.885 149 V CB 1.840 33.648 31.823 -0.025 0.000 0.999 149 V HN 0.252 nan 8.190 nan 0.000 0.424 150 S N 5.954 121.817 115.700 0.272 0.000 2.560 150 S HA 0.175 4.645 4.470 -0.000 0.000 0.284 150 S C -0.905 173.951 174.600 0.426 0.000 1.327 150 S CA -0.509 57.865 58.200 0.290 0.000 1.055 150 S CB 0.903 64.228 63.200 0.208 0.000 0.868 150 S HN 0.725 nan 8.310 nan 0.000 0.506 151 P HA -0.001 nan 4.420 nan 0.000 0.237 151 P C -0.036 177.431 177.300 0.280 0.000 1.178 151 P CA 0.283 63.554 63.100 0.286 0.000 0.766 151 P CB -0.044 31.801 31.700 0.241 0.000 0.876 152 K N 0.936 121.465 120.400 0.214 0.000 2.447 152 K HA 0.212 4.532 4.320 -0.000 0.000 0.281 152 K C 1.155 177.749 176.600 -0.011 0.000 1.031 152 K CA 0.979 57.326 56.287 0.100 0.000 1.019 152 K CB -0.587 31.957 32.500 0.074 0.000 0.918 152 K HN 0.172 nan 8.250 nan 0.000 0.476 153 G N 3.605 112.353 108.800 -0.088 0.000 2.225 153 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 153 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 153 G C 0.443 175.103 174.900 -0.400 0.000 0.988 153 G CA 0.546 45.501 45.100 -0.241 0.000 0.625 153 G HN 0.711 nan 8.290 nan 0.000 0.527 154 Y N -0.695 119.451 120.300 -0.257 0.000 2.389 154 Y HA 0.567 5.117 4.550 -0.000 0.000 0.292 154 Y C 1.188 176.542 175.900 -0.910 0.000 1.117 154 Y CA 0.523 58.248 58.100 -0.625 0.000 1.195 154 Y CB 0.248 38.191 38.460 -0.863 0.000 1.076 154 Y HN 0.215 nan 8.280 nan 0.000 0.548 155 F N -0.836 119.133 119.950 0.032 0.000 2.593 155 F HA 0.363 4.890 4.527 -0.000 0.000 0.320 155 F C 0.904 176.698 175.800 -0.009 0.000 1.060 155 F CA -1.413 56.582 58.000 -0.008 0.000 0.940 155 F CB 1.601 40.569 39.000 -0.053 0.000 1.268 155 F HN -0.239 nan 8.300 nan 0.000 0.475 156 E N 0.853 121.169 120.200 0.193 0.000 2.079 156 E HA 0.228 4.578 4.350 -0.000 0.000 0.191 156 E C 0.479 177.127 176.600 0.080 0.000 0.961 156 E CA 0.256 56.714 56.400 0.096 0.000 0.823 156 E CB 0.038 29.778 29.700 0.067 0.000 0.789 156 E HN 0.582 nan 8.360 nan 0.000 0.459 157 A N 1.744 124.610 122.820 0.078 0.000 2.565 157 A HA -0.129 4.191 4.320 -0.000 0.000 0.237 157 A C 0.854 178.460 177.584 0.038 0.000 1.053 157 A CA 0.386 52.446 52.037 0.039 0.000 0.755 157 A CB 0.297 19.306 19.000 0.015 0.000 0.980 157 A HN 0.232 nan 8.150 nan 0.000 0.506 158 E N 1.584 121.797 120.200 0.022 0.000 2.033 158 E HA 0.002 4.352 4.350 -0.000 0.000 0.189 158 E C -0.054 176.552 176.600 0.011 0.000 0.979 158 E CA 0.564 56.976 56.400 0.020 0.000 0.802 158 E CB -0.013 29.694 29.700 0.011 0.000 0.763 158 E HN 0.778 nan 8.360 nan 0.000 0.449 159 I N 1.509 122.076 120.570 -0.004 0.000 2.371 159 I HA 0.132 4.302 4.170 -0.000 0.000 0.290 159 I C -0.618 175.486 176.117 -0.021 0.000 1.028 159 I CA -0.069 61.222 61.300 -0.015 0.000 1.345 159 I CB 1.062 39.044 38.000 -0.030 0.000 1.407 159 I HN -0.026 nan 8.210 nan 0.000 0.501 160 D N 5.052 125.437 120.400 -0.025 0.000 2.634 160 D HA 0.145 4.785 4.640 -0.000 0.000 0.236 160 D C -0.305 175.971 176.300 -0.041 0.000 1.323 160 D CA -0.205 53.767 54.000 -0.048 0.000 0.884 160 D CB 0.631 41.380 40.800 -0.085 0.000 1.496 160 D HN 0.383 nan 8.370 nan 0.000 0.525 161 D N 0.147 120.542 120.400 -0.008 0.000 2.431 161 D HA 0.073 4.713 4.640 -0.000 0.000 0.227 161 D C -0.117 176.238 176.300 0.091 0.000 1.030 161 D CA 0.415 54.428 54.000 0.021 0.000 0.897 161 D CB 0.624 41.447 40.800 0.038 0.000 1.058 161 D HN 0.454 nan 8.370 nan 0.000 0.500 162 H N -0.810 118.256 119.070 -0.006 0.000 3.128 162 H HA 0.482 5.038 4.556 -0.000 0.000 0.336 162 H C -0.498 174.872 175.328 0.070 0.000 1.026 162 H CA -0.105 55.967 56.048 0.040 0.000 1.376 162 H CB 1.014 30.868 29.762 0.153 0.000 1.882 162 H HN -0.012 nan 8.280 nan 0.000 0.479 163 A N 2.731 125.365 122.820 -0.311 0.000 2.832 163 A HA -0.132 4.188 4.320 -0.000 0.000 0.280 163 A C 1.030 178.624 177.584 0.016 0.000 1.464 163 A CA 1.622 53.573 52.037 -0.143 0.000 0.804 163 A CB -1.932 16.914 19.000 -0.256 0.000 1.020 163 A HN 1.185 nan 8.150 nan 0.000 0.563 164 G N -1.603 107.189 108.800 -0.014 0.000 2.695 164 G HA2 0.480 4.440 3.960 -0.000 0.000 0.213 164 G HA3 0.480 4.440 3.960 -0.000 0.000 0.213 164 G C 0.614 175.483 174.900 -0.051 0.000 1.406 164 G CA 0.515 45.604 45.100 -0.018 0.000 1.049 164 G HN 0.556 nan 8.290 nan 0.000 0.573 165 E N -0.648 119.477 120.200 -0.125 0.000 2.072 165 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 165 E C 2.606 178.939 176.600 -0.444 0.000 0.985 165 E CA 1.647 57.947 56.400 -0.167 0.000 0.801 165 E CB -0.094 29.546 29.700 -0.099 0.000 0.750 165 E HN 0.436 nan 8.360 nan 0.000 0.452 166 S N 0.351 115.562 115.700 -0.815 0.000 2.355 166 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 166 S C 1.914 176.393 174.600 -0.201 0.000 1.031 166 S CA 0.998 58.494 58.200 -1.174 0.000 0.993 166 S CB -0.356 62.138 63.200 -1.178 0.000 0.859 166 S HN 0.270 nan 8.310 nan 0.000 0.453 167 E N 0.899 121.082 120.200 -0.028 0.000 2.110 167 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 167 E C 2.126 178.799 176.600 0.122 0.000 0.988 167 E CA 1.591 58.094 56.400 0.171 0.000 0.804 167 E CB -0.350 29.430 29.700 0.134 0.000 0.745 167 E HN 0.602 nan 8.360 nan 0.000 0.458 168 T N 0.341 114.939 114.554 0.074 0.000 2.777 168 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 168 T C 2.119 176.905 174.700 0.143 0.000 1.040 168 T CA 1.213 63.390 62.100 0.129 0.000 1.141 168 T CB -0.142 68.863 68.868 0.227 0.000 0.868 168 T HN 0.035 nan 8.240 nan 0.000 0.444 169 S N 0.683 116.467 115.700 0.140 0.000 2.368 169 S HA -0.018 4.452 4.470 -0.000 0.000 0.225 169 S C 1.309 176.050 174.600 0.235 0.000 1.030 169 S CA 0.386 58.717 58.200 0.218 0.000 0.999 169 S CB -0.310 63.120 63.200 0.384 0.000 0.844 169 S HN 0.254 nan 8.310 nan 0.000 0.459 174 Y N 1.116 121.249 120.300 -0.278 0.000 2.286 174 Y HA 0.238 4.788 4.550 -0.000 0.000 0.293 174 Y C 0.667 176.226 175.900 -0.569 0.000 1.124 174 Y CA 1.610 59.426 58.100 -0.473 0.000 1.178 174 Y CB 0.436 38.748 38.460 -0.248 0.000 1.010 174 Y HN 0.382 nan 8.280 nan 0.000 0.536 175 H N -0.501 118.609 119.070 0.067 0.000 2.490 175 H HA 0.191 4.747 4.556 -0.000 0.000 0.230 175 H C -1.989 173.354 175.328 0.026 0.000 1.417 175 H CA -1.361 54.705 56.048 0.030 0.000 1.449 175 H CB 1.007 30.780 29.762 0.019 0.000 1.649 175 H HN 0.128 nan 8.280 nan 0.000 0.519 176 P HA -0.186 nan 4.420 nan 0.000 0.218 176 P C 1.527 178.873 177.300 0.078 0.000 1.149 176 P CA 1.068 64.213 63.100 0.075 0.000 0.817 176 P CB 0.417 32.144 31.700 0.044 0.000 0.785 177 E N 0.872 121.120 120.200 0.080 0.000 2.333 177 E HA -0.150 4.199 4.350 -0.000 0.000 0.198 177 E C 1.593 178.229 176.600 0.061 0.000 1.007 177 E CA 0.959 57.399 56.400 0.067 0.000 0.845 177 E CB -0.937 28.802 29.700 0.065 0.000 0.766 177 E HN 0.342 nan 8.360 nan 0.000 0.507 178 L N 0.827 122.094 121.223 0.074 0.000 2.640 178 L HA 0.285 4.625 4.340 -0.000 0.000 0.230 178 L C 0.522 177.413 176.870 0.034 0.000 1.123 178 L CA -0.220 54.640 54.840 0.034 0.000 0.900 178 L CB 1.194 43.247 42.059 -0.010 0.000 1.146 178 L HN -0.064 nan 8.230 nan 0.000 0.484 179 V N 0.301 120.252 119.914 0.061 0.000 2.668 179 V HA 0.442 4.562 4.120 -0.000 0.000 0.304 179 V C -1.419 174.735 176.094 0.100 0.000 1.071 179 V CA -0.577 61.770 62.300 0.079 0.000 0.894 179 V CB 2.286 34.160 31.823 0.086 0.000 1.008 179 V HN 0.131 nan 8.190 nan 0.000 0.425 180 N N 5.601 124.371 118.700 0.117 0.000 2.558 180 N HA 0.261 5.001 4.740 -0.000 0.000 0.242 180 N C 0.637 176.217 175.510 0.117 0.000 0.979 180 N CA -0.434 52.676 53.050 0.099 0.000 0.931 180 N CB 1.723 40.255 38.487 0.076 0.000 1.122 180 N HN 0.683 nan 8.380 nan 0.000 0.508 181 L N 3.008 124.288 121.223 0.095 0.000 2.081 181 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 181 L C 1.922 178.766 176.870 -0.043 0.000 1.080 181 L CA 1.808 56.665 54.840 0.027 0.000 0.754 181 L CB -0.535 41.541 42.059 0.029 0.000 0.893 181 L HN 0.597 nan 8.230 nan 0.000 0.433 182 A N -1.115 121.703 122.820 -0.003 0.000 2.131 182 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 182 A C 2.062 179.638 177.584 -0.014 0.000 1.158 182 A CA 1.698 53.728 52.037 -0.011 0.000 0.665 182 A CB -0.581 18.423 19.000 0.007 0.000 0.795 182 A HN 0.676 nan 8.150 nan 0.000 0.460 183 E N -0.109 120.095 120.200 0.006 0.000 2.435 183 E HA 0.248 4.598 4.350 -0.000 0.000 0.195 183 E C 0.791 177.390 176.600 -0.003 0.000 1.029 183 E CA 0.068 56.485 56.400 0.028 0.000 0.865 183 E CB -0.048 29.703 29.700 0.085 0.000 0.833 183 E HN 0.611 nan 8.360 nan 0.000 0.510 184 A N 1.506 124.242 122.820 -0.139 0.000 2.462 184 A HA 0.432 4.752 4.320 -0.000 0.000 0.243 184 A C 0.709 178.217 177.584 -0.127 0.000 1.076 184 A CA 0.243 52.100 52.037 -0.300 0.000 0.773 184 A CB 0.436 18.936 19.000 -0.835 0.000 1.010 184 A HN 0.197 nan 8.150 nan 0.000 0.493 185 G N -0.032 108.737 108.800 -0.052 0.000 2.557 185 G HA2 0.402 4.362 3.960 -0.000 0.000 0.292 185 G HA3 0.402 4.362 3.960 -0.000 0.000 0.292 185 G C -0.067 174.807 174.900 -0.044 0.000 1.237 185 G CA -0.240 44.843 45.100 -0.028 0.000 0.978 185 G HN 0.606 nan 8.290 nan 0.000 0.498 186 D N -0.568 119.813 120.400 -0.031 0.000 2.347 186 D HA 0.101 4.741 4.640 -0.000 0.000 0.215 186 D C 1.949 178.232 176.300 -0.029 0.000 0.976 186 D CA 1.214 55.193 54.000 -0.035 0.000 0.884 186 D CB -0.047 40.734 40.800 -0.031 0.000 0.915 186 D HN 0.797 nan 8.370 nan 0.000 0.526 187 G N 0.484 109.273 108.800 -0.019 0.000 2.273 187 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 187 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 187 G C 0.348 175.216 174.900 -0.052 0.000 1.047 187 G CA 0.542 45.631 45.100 -0.018 0.000 0.869 187 G HN 0.632 nan 8.290 nan 0.000 0.502 188 E N -0.387 119.778 120.200 -0.059 0.000 2.392 188 E HA 0.651 5.001 4.350 -0.000 0.000 0.264 188 E C 0.702 177.229 176.600 -0.120 0.000 1.024 188 E CA 0.448 56.802 56.400 -0.077 0.000 0.903 188 E CB 0.662 30.323 29.700 -0.064 0.000 0.963 188 E HN 2.001 nan 8.360 nan 0.000 0.432 189 S N 0.859 116.475 115.700 -0.140 0.000 2.570 189 S HA 0.780 5.250 4.470 -0.000 0.000 0.286 189 S C -0.548 173.942 174.600 -0.184 0.000 1.099 189 S CA -1.018 57.061 58.200 -0.202 0.000 0.913 189 S CB 1.478 64.536 63.200 -0.238 0.000 1.085 189 S HN 0.474 nan 8.310 nan 0.000 0.480 190 K N 1.445 121.711 120.400 -0.223 0.000 2.316 190 K HA 0.630 4.950 4.320 -0.000 0.000 0.251 190 K C -2.617 173.822 176.600 -0.268 0.000 0.934 190 K CA -2.011 54.158 56.287 -0.196 0.000 0.802 190 K CB 1.829 34.234 32.500 -0.158 0.000 1.171 190 K HN 0.527 nan 8.250 nan 0.000 0.426 191 P HA 0.230 nan 4.420 nan 0.000 0.282 191 P C -0.641 176.503 177.300 -0.259 0.000 1.287 191 P CA -0.494 62.433 63.100 -0.289 0.000 0.792 191 P CB 0.446 32.062 31.700 -0.142 0.000 1.163 192 F N -0.936 118.954 119.950 -0.100 0.000 2.440 192 F HA 0.288 4.815 4.527 -0.000 0.000 0.323 192 F C 1.906 177.655 175.800 -0.086 0.000 1.192 192 F CA -0.071 57.863 58.000 -0.110 0.000 1.252 192 F CB -0.463 38.468 39.000 -0.116 0.000 1.214 192 F HN 0.349 nan 8.300 nan 0.000 0.578 193 A N 1.631 124.536 122.820 0.142 0.000 2.208 193 A HA 0.223 4.543 4.320 -0.000 0.000 0.209 193 A C 0.666 178.268 177.584 0.029 0.000 1.161 193 A CA 0.412 52.478 52.037 0.049 0.000 0.782 193 A CB -0.822 18.186 19.000 0.012 0.000 0.816 193 A HN 0.549 nan 8.150 nan 0.000 0.477 194 I N 0.209 120.799 120.570 0.033 0.000 2.337 194 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 194 I C 1.451 177.575 176.117 0.012 0.000 1.041 194 I CA -0.477 60.806 61.300 -0.028 0.000 1.199 194 I CB 1.483 39.406 38.000 -0.129 0.000 1.370 194 I HN 0.203 nan 8.210 nan 0.000 0.470 195 A N 4.034 126.863 122.820 0.014 0.000 1.917 195 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 195 A C 2.295 179.896 177.584 0.028 0.000 1.182 195 A CA 2.124 54.177 52.037 0.027 0.000 0.633 195 A CB -0.400 18.608 19.000 0.013 0.000 0.819 195 A HN 0.662 nan 8.150 nan 0.000 0.448 196 S N -0.201 115.501 115.700 0.004 0.000 2.419 196 S HA -0.075 4.395 4.470 -0.000 0.000 0.233 196 S C 1.709 176.313 174.600 0.007 0.000 1.016 196 S CA 1.350 59.552 58.200 0.003 0.000 0.974 196 S CB -0.414 62.778 63.200 -0.013 0.000 0.786 196 S HN 0.521 nan 8.310 nan 0.000 0.492 197 L N 1.481 122.692 121.223 -0.020 0.000 2.109 197 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 197 L C 2.055 179.029 176.870 0.173 0.000 1.086 197 L CA 0.742 55.567 54.840 -0.025 0.000 0.760 197 L CB -0.622 41.218 42.059 -0.365 0.000 0.910 197 L HN 0.259 nan 8.230 nan 0.000 0.437 198 N N 0.523 119.349 118.700 0.210 0.000 2.244 198 N HA -0.170 4.570 4.740 -0.000 0.000 0.183 198 N C 1.456 177.022 175.510 0.094 0.000 1.016 198 N CA 1.152 54.297 53.050 0.159 0.000 0.866 198 N CB -0.112 38.435 38.487 0.101 0.000 0.980 198 N HN 0.479 nan 8.380 nan 0.000 0.430 199 E N 0.724 120.968 120.200 0.074 0.000 2.502 199 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 199 E C -0.138 176.503 176.600 0.067 0.000 1.062 199 E CA 0.018 56.452 56.400 0.057 0.000 0.867 199 E CB 0.091 29.815 29.700 0.040 0.000 0.888 199 E HN 0.208 nan 8.360 nan 0.000 0.510 200 K N -0.674 119.778 120.400 0.088 0.000 3.230 200 K HA -0.195 4.125 4.320 -0.000 0.000 0.285 200 K C 0.797 177.450 176.600 0.088 0.000 1.196 200 K CA 0.269 56.622 56.287 0.109 0.000 0.838 200 K CB -2.020 30.552 32.500 0.120 0.000 1.262 200 K HN 0.040 nan 8.250 nan 0.000 0.492 201 V N -0.377 119.574 119.914 0.061 0.000 2.407 201 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 201 V C 1.157 177.285 176.094 0.056 0.000 1.055 201 V CA 2.090 64.418 62.300 0.046 0.000 1.049 201 V CB -0.236 31.602 31.823 0.025 0.000 0.662 201 V HN 0.591 nan 8.190 nan 0.000 0.455 202 A N -2.373 120.484 122.820 0.061 0.000 2.569 202 A HA 0.641 4.961 4.320 -0.000 0.000 0.290 202 A C -2.028 175.644 177.584 0.147 0.000 1.136 202 A CA -0.567 51.525 52.037 0.092 0.000 0.710 202 A CB 1.050 20.075 19.000 0.043 0.000 1.303 202 A HN 0.249 nan 8.150 nan 0.000 0.413 203 W N 1.293 122.589 121.300 -0.006 0.000 2.478 203 W HA 0.625 5.285 4.660 -0.000 0.000 0.318 203 W C -1.414 175.099 176.519 -0.010 0.000 1.062 203 W CA -0.191 57.164 57.345 0.017 0.000 1.210 203 W CB 1.535 31.017 29.460 0.035 0.000 1.325 203 W HN 0.522 nan 8.180 nan 0.000 0.496 204 V N 7.909 127.370 119.914 -0.755 0.000 2.876 204 V HA 0.477 4.597 4.120 -0.000 0.000 0.312 204 V C -1.884 173.453 176.094 -1.263 0.000 1.085 204 V CA -2.096 59.675 62.300 -0.881 0.000 0.945 204 V CB 2.328 33.775 31.823 -0.626 0.000 1.017 204 V HN 0.454 nan 8.190 nan 0.000 0.428 205 P HA 0.181 nan 4.420 nan 0.000 0.276 205 P C -0.471 176.923 177.300 0.157 0.000 1.230 205 P CA -0.451 62.385 63.100 -0.441 0.000 0.776 205 P CB 0.746 32.371 31.700 -0.126 0.000 0.888 206 R N 3.464 124.092 120.500 0.213 0.000 2.585 206 R HA 0.013 4.353 4.340 -0.000 0.000 0.275 206 R C -0.173 176.368 176.300 0.401 0.000 1.018 206 R CA 0.121 56.329 56.100 0.178 0.000 1.072 206 R CB -0.043 30.210 30.300 -0.078 0.000 0.953 206 R HN 0.585 nan 8.270 nan 0.000 0.419 207 H N 4.690 123.822 119.070 0.104 0.000 2.594 207 H HA -0.016 4.540 4.556 -0.000 0.000 0.304 207 H C 0.299 175.703 175.328 0.128 0.000 1.068 207 H CA -0.754 55.384 56.048 0.150 0.000 1.308 207 H CB 0.815 30.638 29.762 0.101 0.000 1.409 207 H HN 0.713 nan 8.280 nan 0.000 0.460 208 W N 3.044 124.360 121.300 0.027 0.000 2.363 208 W HA -0.172 4.488 4.660 -0.000 0.000 0.296 208 W C 1.615 178.132 176.519 -0.004 0.000 1.212 208 W CA 1.394 58.730 57.345 -0.016 0.000 1.260 208 W CB 0.115 29.547 29.460 -0.047 0.000 1.131 208 W HN 0.776 nan 8.180 nan 0.000 0.530 209 D N -0.221 120.306 120.400 0.211 0.000 2.310 209 D HA -0.157 4.483 4.640 -0.000 0.000 0.212 209 D C 1.419 177.751 176.300 0.055 0.000 0.965 209 D CA 1.069 55.138 54.000 0.115 0.000 0.879 209 D CB -0.419 40.443 40.800 0.104 0.000 0.921 209 D HN 0.168 nan 8.370 nan 0.000 0.510 210 K N -0.047 120.380 120.400 0.044 0.000 2.365 210 K HA 0.301 4.621 4.320 -0.000 0.000 0.195 210 K C 1.766 178.305 176.600 -0.101 0.000 1.079 210 K CA 0.680 56.957 56.287 -0.017 0.000 0.979 210 K CB 0.677 33.176 32.500 -0.002 0.000 0.929 210 K HN 0.174 nan 8.250 nan 0.000 0.523 211 A N 1.646 124.363 122.820 -0.172 0.000 2.169 211 A HA 0.054 4.374 4.320 -0.000 0.000 0.210 211 A C 1.027 178.403 177.584 -0.347 0.000 1.168 211 A CA 0.660 52.517 52.037 -0.301 0.000 0.813 211 A CB 0.047 18.791 19.000 -0.425 0.000 0.861 211 A HN 0.328 nan 8.150 nan 0.000 0.481 212 T N -5.120 109.239 114.554 -0.325 0.000 2.901 212 T HA 0.573 4.923 4.350 -0.000 0.000 0.293 212 T C 0.362 174.984 174.700 -0.130 0.000 1.084 212 T CA -0.008 61.918 62.100 -0.290 0.000 1.008 212 T CB 1.740 70.342 68.868 -0.443 0.000 1.170 212 T HN 0.018 nan 8.240 nan 0.000 0.509 213 V N 0.710 120.576 119.914 -0.080 0.000 2.911 213 V HA 0.155 4.275 4.120 -0.000 0.000 0.237 213 V C 1.703 177.803 176.094 0.009 0.000 1.156 213 V CA 1.010 63.293 62.300 -0.029 0.000 1.180 213 V CB -0.017 31.788 31.823 -0.030 0.000 0.932 213 V HN 1.029 nan 8.190 nan 0.000 0.483 214 D N -0.039 120.372 120.400 0.017 0.000 2.369 214 D HA 0.081 4.721 4.640 -0.000 0.000 0.211 214 D C 1.228 177.589 176.300 0.103 0.000 1.077 214 D CA 1.039 55.071 54.000 0.054 0.000 0.842 214 D CB 0.393 41.221 40.800 0.047 0.000 0.947 214 D HN 0.547 nan 8.370 nan 0.000 0.509 215 S N -2.856 112.925 115.700 0.135 0.000 2.488 215 S HA -0.126 4.344 4.470 -0.000 0.000 0.258 215 S C 0.861 175.713 174.600 0.421 0.000 1.281 215 S CA 0.552 58.951 58.200 0.331 0.000 1.334 215 S CB -2.317 61.055 63.200 0.287 0.000 1.647 215 S HN 0.826 nan 8.310 nan 0.000 0.635 216 G N 0.147 109.075 108.800 0.213 0.000 2.451 216 G HA2 0.622 4.582 3.960 -0.000 0.000 0.303 216 G HA3 0.622 4.582 3.960 -0.000 0.000 0.303 216 G C -0.623 174.326 174.900 0.082 0.000 1.166 216 G CA -0.073 45.151 45.100 0.207 0.000 0.884 216 G HN 1.114 nan 8.290 nan 0.000 0.514 217 V N 1.046 121.020 119.914 0.100 0.000 2.340 217 V HA 0.780 4.900 4.120 -0.000 0.000 0.277 217 V C 0.459 176.551 176.094 -0.004 0.000 1.017 217 V CA 0.285 62.571 62.300 -0.024 0.000 0.820 217 V CB 0.226 32.001 31.823 -0.080 0.000 1.028 217 V HN 1.665 nan 8.190 nan 0.000 0.436 218 G N 3.274 112.059 108.800 -0.025 0.000 2.764 218 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.678 218 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.678 218 G C -0.973 173.918 174.900 -0.015 0.000 1.341 218 G CA -0.975 44.111 45.100 -0.023 0.000 0.836 218 G HN 0.562 nan 8.290 nan 0.000 0.632 219 N N 2.508 121.195 118.700 -0.022 0.000 2.431 219 N HA 0.331 5.071 4.740 -0.000 0.000 0.265 219 N C -0.970 174.528 175.510 -0.020 0.000 1.184 219 N CA -1.475 51.561 53.050 -0.023 0.000 0.943 219 N CB 1.544 40.018 38.487 -0.022 0.000 1.080 219 N HN 0.279 nan 8.380 nan 0.000 0.477 220 P HA 0.095 nan 4.420 nan 0.000 0.255 220 P C 0.388 177.671 177.300 -0.028 0.000 1.248 220 P CA 0.395 63.486 63.100 -0.016 0.000 0.807 220 P CB 0.442 32.142 31.700 0.000 0.000 1.150 221 K N 0.640 121.017 120.400 -0.039 0.000 2.365 221 K HA 0.003 4.323 4.320 -0.000 0.000 0.199 221 K C 1.365 177.964 176.600 -0.002 0.000 1.045 221 K CA 0.798 57.061 56.287 -0.040 0.000 0.962 221 K CB 0.024 32.497 32.500 -0.045 0.000 0.759 221 K HN 0.232 nan 8.250 nan 0.000 0.469 222 K N 0.819 121.232 120.400 0.022 0.000 2.437 222 K HA 0.167 4.487 4.320 -0.000 0.000 0.198 222 K C 0.147 176.797 176.600 0.084 0.000 1.024 222 K CA -0.326 55.989 56.287 0.047 0.000 1.148 222 K CB 0.716 33.248 32.500 0.054 0.000 0.860 222 K HN 0.029 nan 8.250 nan 0.000 0.515 223 A N 2.034 124.903 122.820 0.081 0.000 2.498 223 A HA 0.179 4.499 4.320 -0.000 0.000 0.239 223 A C 0.524 178.177 177.584 0.115 0.000 1.068 223 A CA 0.268 52.378 52.037 0.121 0.000 0.766 223 A CB 0.092 19.157 19.000 0.107 0.000 1.003 223 A HN 0.306 nan 8.150 nan 0.000 0.497 224 T N -2.095 112.545 114.554 0.144 0.000 2.883 224 T HA 0.622 4.972 4.350 -0.000 0.000 0.301 224 T C 0.735 175.511 174.700 0.128 0.000 1.158 224 T CA -0.030 62.138 62.100 0.113 0.000 1.007 224 T CB 1.390 70.308 68.868 0.083 0.000 1.186 224 T HN 1.437 nan 8.240 nan 0.000 0.499 225 A N 0.494 123.376 122.820 0.105 0.000 1.933 225 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 225 A C 2.091 179.717 177.584 0.071 0.000 1.175 225 A CA 1.831 53.936 52.037 0.112 0.000 0.628 225 A CB -0.926 18.137 19.000 0.104 0.000 0.814 225 A HN 0.975 nan 8.150 nan 0.000 0.444 226 E N 0.006 120.234 120.200 0.048 0.000 2.107 226 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 226 E C 1.872 178.471 176.600 -0.003 0.000 0.982 226 E CA 1.122 57.525 56.400 0.005 0.000 0.809 226 E CB -0.096 29.611 29.700 0.012 0.000 0.756 226 E HN 0.632 nan 8.360 nan 0.000 0.459 227 K N -0.308 120.120 120.400 0.047 0.000 2.063 227 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 227 K C 2.118 178.784 176.600 0.110 0.000 1.048 227 K CA 1.204 57.522 56.287 0.051 0.000 0.928 227 K CB -0.275 32.308 32.500 0.138 0.000 0.713 227 K HN 0.174 nan 8.250 nan 0.000 0.442 228 G N 1.144 110.047 108.800 0.172 0.000 2.402 228 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 228 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 228 G C 1.338 176.143 174.900 -0.157 0.000 1.162 228 G CA 0.758 45.963 45.100 0.176 0.000 0.777 228 G HN 0.404 nan 8.290 nan 0.000 0.539 229 E N 0.359 120.281 120.200 -0.463 0.000 2.085 229 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 229 E C 2.445 178.830 176.600 -0.359 0.000 0.994 229 E CA 1.100 56.983 56.400 -0.862 0.000 0.801 229 E CB -0.191 29.135 29.700 -0.623 0.000 0.743 229 E HN 0.457 nan 8.360 nan 0.000 0.453 230 R N -0.720 119.694 120.500 -0.142 0.000 2.075 230 R HA -0.201 4.139 4.340 -0.000 0.000 0.232 230 R C 2.402 178.713 176.300 0.018 0.000 1.126 230 R CA 1.562 57.658 56.100 -0.007 0.000 0.963 230 R CB -0.508 29.838 30.300 0.077 0.000 0.858 230 R HN 0.271 nan 8.270 nan 0.000 0.435 231 Y N 1.316 121.491 120.300 -0.208 0.000 2.145 231 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 231 Y C 2.105 177.870 175.900 -0.225 0.000 1.145 231 Y CA 1.612 59.443 58.100 -0.449 0.000 1.148 231 Y CB -0.433 37.911 38.460 -0.194 0.000 0.981 231 Y HN 0.047 nan 8.280 nan 0.000 0.507 232 V N -0.829 118.986 119.914 -0.165 0.000 2.809 232 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 232 V C 2.243 178.252 176.094 -0.141 0.000 1.080 232 V CA 1.921 64.118 62.300 -0.172 0.000 1.102 232 V CB -0.925 30.866 31.823 -0.054 0.000 0.705 232 V HN 0.340 nan 8.190 nan 0.000 0.475 233 K N 1.980 122.303 120.400 -0.128 0.000 2.020 233 K HA -0.105 4.215 4.320 -0.000 0.000 0.212 233 K C 0.207 176.760 176.600 -0.077 0.000 1.050 233 K CA 2.267 58.507 56.287 -0.077 0.000 0.929 233 K CB -1.254 31.217 32.500 -0.049 0.000 0.714 233 K HN 0.550 nan 8.250 nan 0.000 0.443 234 P HA -0.118 nan 4.420 nan 0.000 0.221 234 P C 1.376 178.610 177.300 -0.110 0.000 1.150 234 P CA 1.252 64.308 63.100 -0.074 0.000 0.800 234 P CB -0.029 31.654 31.700 -0.029 0.000 0.787 235 I N -0.299 120.169 120.570 -0.170 0.000 2.142 235 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 235 I C 2.583 178.637 176.117 -0.105 0.000 1.078 235 I CA 1.282 62.502 61.300 -0.134 0.000 1.343 235 I CB -0.995 36.927 38.000 -0.131 0.000 1.046 235 I HN -0.203 nan 8.210 nan 0.000 0.405 236 V N 0.627 120.485 119.914 -0.094 0.000 2.332 236 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 236 V C 2.607 178.614 176.094 -0.146 0.000 1.055 236 V CA 1.991 64.229 62.300 -0.104 0.000 1.038 236 V CB -0.657 31.139 31.823 -0.044 0.000 0.651 236 V HN 0.470 nan 8.190 nan 0.000 0.450 237 E N 0.328 120.462 120.200 -0.110 0.000 2.072 237 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 237 E C 2.316 178.839 176.600 -0.128 0.000 0.985 237 E CA 1.340 57.677 56.400 -0.104 0.000 0.801 237 E CB -0.064 29.597 29.700 -0.064 0.000 0.750 237 E HN 0.557 nan 8.360 nan 0.000 0.452 238 K N 0.141 120.470 120.400 -0.119 0.000 2.057 238 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 238 K C 2.439 178.928 176.600 -0.186 0.000 1.049 238 K CA 0.902 57.119 56.287 -0.117 0.000 0.931 238 K CB -0.104 32.348 32.500 -0.081 0.000 0.714 238 K HN 0.131 nan 8.250 nan 0.000 0.440 239 L N 0.387 121.451 121.223 -0.264 0.000 2.046 239 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 239 L C 2.568 178.897 176.870 -0.903 0.000 1.077 239 L CA 1.111 55.653 54.840 -0.498 0.000 0.747 239 L CB -0.594 41.176 42.059 -0.482 0.000 0.896 239 L HN 0.199 nan 8.230 nan 0.000 0.432 240 A N 0.474 122.893 122.820 -0.669 0.000 1.892 240 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 240 A C 2.402 179.825 177.584 -0.269 0.000 1.188 240 A CA 2.069 53.805 52.037 -0.502 0.000 0.631 240 A CB -1.430 17.430 19.000 -0.233 0.000 0.822 240 A HN 0.468 nan 8.150 nan 0.000 0.447 241 G N -0.353 108.334 108.800 -0.189 0.000 2.418 241 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 241 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 241 G C 1.515 176.390 174.900 -0.041 0.000 1.158 241 G CA 1.238 46.287 45.100 -0.084 0.000 0.771 241 G HN 0.597 nan 8.290 nan 0.000 0.545 242 L N -0.297 120.882 121.223 -0.073 0.000 2.046 242 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 242 L C 2.508 179.490 176.870 0.186 0.000 1.077 242 L CA 1.616 56.474 54.840 0.031 0.000 0.747 242 L CB -0.511 41.568 42.059 0.033 0.000 0.896 242 L HN 0.138 nan 8.230 nan 0.000 0.432 243 F N 0.624 120.565 119.950 -0.014 0.000 2.102 243 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 243 F C 2.519 178.316 175.800 -0.006 0.000 1.105 243 F CA 1.387 59.378 58.000 -0.016 0.000 1.239 243 F CB -1.361 37.627 39.000 -0.019 0.000 0.991 243 F HN 0.254 nan 8.300 nan 0.000 0.474 244 E N 0.140 120.452 120.200 0.188 0.000 2.051 244 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 244 E C 0.913 177.581 176.600 0.114 0.000 0.991 244 E CA 0.955 57.421 56.400 0.110 0.000 0.799 244 E CB -0.232 29.509 29.700 0.067 0.000 0.748 244 E HN 0.462 nan 8.360 nan 0.000 0.449 248 Q N -0.075 119.719 119.800 -0.010 0.000 2.352 248 Q HA 0.229 4.569 4.340 -0.000 0.000 0.212 248 Q C -0.406 175.413 176.000 -0.301 0.000 0.888 248 Q CA 0.266 55.987 55.803 -0.137 0.000 0.934 248 Q CB 0.578 29.224 28.738 -0.155 0.000 1.093 248 Q HN 0.726 nan 8.270 nan 0.000 0.523 249 H N 0.325 119.390 119.070 -0.007 0.000 2.690 249 H HA 0.233 4.789 4.556 -0.000 0.000 0.368 249 H C -0.822 174.499 175.328 -0.012 0.000 1.150 249 H CA -0.793 55.250 56.048 -0.010 0.000 1.174 249 H CB 1.645 31.395 29.762 -0.019 0.000 1.684 249 H HN 0.027 nan 8.280 nan 0.000 0.538 250 D N 1.344 121.813 120.400 0.115 0.000 2.368 250 D HA -0.071 4.569 4.640 -0.000 0.000 0.240 250 D C 1.492 177.830 176.300 0.063 0.000 1.169 250 D CA -0.372 53.678 54.000 0.082 0.000 0.906 250 D CB 1.617 42.469 40.800 0.087 0.000 1.187 250 D HN 0.307 nan 8.370 nan 0.000 0.435 251 L N 1.212 122.451 121.223 0.027 0.000 2.042 251 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 251 L C -0.128 176.575 176.870 -0.279 0.000 1.076 251 L CA 1.817 56.596 54.840 -0.103 0.000 0.749 251 L CB -0.289 41.748 42.059 -0.036 0.000 0.893 251 L HN 0.347 nan 8.230 nan 0.000 0.432 252 Y N -0.681 119.637 120.300 0.030 0.000 2.425 252 Y HA 0.486 5.036 4.550 -0.000 0.000 0.344 252 Y C 0.129 176.051 175.900 0.037 0.000 0.969 252 Y CA -0.993 57.122 58.100 0.025 0.000 1.052 252 Y CB 1.357 39.829 38.460 0.021 0.000 1.215 252 Y HN 0.177 nan 8.280 nan 0.000 0.451 253 E N 0.000 120.308 120.200 0.179 0.000 2.725 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 253 E CA 0.000 56.477 56.400 0.128 0.000 0.976 253 E CB 0.000 29.774 29.700 0.124 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440