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 3h2a_1_B DATA FIRST_RESID -16 DATA SEQUENCE SHHHHHHSSG LVPRXXXMKW DYDLRCGEYT LNLNEKTLIM GILNVTPXXX DATA SEQUENCE XXGGSYNEVD AAVRHAKEMR DEGAHIIDIG GESTXXXXXX VSVEEEIKRV DATA SEQUENCE VPMIQAVSKE VKLPISIDTY KAEVAKQAIE AGAHIINDIW GAKAEPKIAE DATA SEQUENCE VAAHYDVPII LMHNRDNMNY RNLMADMIAD LYDSIKIAKD AGVRDENIIL DATA SEQUENCE DPGIGFAKTP EQNLEAMRNL EQLNVLGYPV LLGTSRKSFI GHVLDLPVEE DATA SEQUENCE RLEGTGATVC LGIEKGCEFV RVHDVKEMSR MAKMMDAMIG K 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 -16 S HA 0.000 nan 4.470 nan 0.000 0.327 -16 S C 0.000 174.621 174.600 0.034 0.000 1.055 -16 S CA 0.000 58.216 58.200 0.026 0.000 1.107 -16 S CB 0.000 63.214 63.200 0.024 0.000 0.593 -15 H N -0.306 118.789 119.070 0.041 0.000 2.885 -15 H HA 0.825 5.381 4.556 -0.000 0.000 0.263 -15 H C 0.420 175.808 175.328 0.100 0.000 1.564 -15 H CA 0.359 56.446 56.048 0.065 0.000 1.632 -15 H CB -0.370 29.427 29.762 0.058 0.000 1.650 -15 H HN 1.199 nan 8.280 nan 0.000 0.928 -14 H N 0.381 119.452 119.070 0.000 0.000 3.073 -14 H HA -0.042 4.514 4.556 -0.000 0.000 0.340 -14 H C 1.815 177.132 175.328 -0.020 0.000 1.054 -14 H CA 1.233 57.285 56.048 0.008 0.000 1.372 -14 H CB 0.245 29.989 29.762 -0.031 0.000 1.314 -14 H HN 0.841 nan 8.280 nan 0.000 0.603 -13 H N 2.303 121.084 119.070 -0.482 0.000 2.502 -13 H HA -0.072 4.484 4.556 -0.000 0.000 0.283 -13 H C 1.879 176.911 175.328 -0.494 0.000 1.015 -13 H CA 1.603 57.399 56.048 -0.420 0.000 1.298 -13 H CB -0.855 28.742 29.762 -0.275 0.000 1.411 -13 H HN 0.859 nan 8.280 nan 0.000 0.556 -12 H N -0.066 118.329 119.070 -1.125 0.000 2.436 -12 H HA 0.080 4.636 4.556 -0.000 0.000 0.294 -12 H C 1.289 176.440 175.328 -0.295 0.000 1.048 -12 H CA 1.056 56.728 56.048 -0.626 0.000 1.353 -12 H CB -1.493 27.967 29.762 -0.504 0.000 1.414 -12 H HN 0.975 nan 8.280 nan 0.000 0.536 -11 H N -0.560 118.367 119.070 -0.238 0.000 2.502 -11 H HA 0.490 5.046 4.556 -0.000 0.000 0.327 -11 H C 0.398 175.619 175.328 -0.179 0.000 1.099 -11 H CA -0.111 55.880 56.048 -0.095 0.000 1.323 -11 H CB 0.184 29.952 29.762 0.010 0.000 1.450 -11 H HN 0.734 nan 8.280 nan 0.000 0.502 -10 H N 1.418 120.470 119.070 -0.031 0.000 2.654 -10 H HA 0.121 4.677 4.556 -0.000 0.000 0.264 -10 H C 0.546 175.876 175.328 0.004 0.000 0.954 -10 H CA 1.160 57.198 56.048 -0.016 0.000 1.199 -10 H CB 0.685 30.433 29.762 -0.024 0.000 1.446 -10 H HN 0.728 nan 8.280 nan 0.000 0.516 -9 S N -0.382 115.366 115.700 0.079 0.000 2.685 -9 S HA 0.297 4.767 4.470 -0.000 0.000 0.282 -9 S C 0.690 175.333 174.600 0.073 0.000 1.159 -9 S CA -0.152 58.101 58.200 0.088 0.000 0.833 -9 S CB 2.153 65.390 63.200 0.061 0.000 1.151 -9 S HN 0.103 nan 8.310 nan 0.000 0.485 -8 S N -0.547 115.225 115.700 0.119 0.000 2.666 -8 S HA 0.599 5.069 4.470 -0.000 0.000 0.239 -8 S C 1.252 175.922 174.600 0.116 0.000 1.031 -8 S CA 0.786 59.038 58.200 0.087 0.000 1.015 -8 S CB -0.520 62.716 63.200 0.059 0.000 0.981 -8 S HN 2.397 nan 8.310 nan 0.000 0.547 -7 G N 1.786 110.748 108.800 0.269 0.000 2.662 -7 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.236 -7 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.236 -7 G C -0.664 174.348 174.900 0.186 0.000 1.212 -7 G CA -0.258 45.090 45.100 0.415 0.000 0.968 -7 G HN 0.711 nan 8.290 nan 0.000 0.576 -6 L N 1.057 122.114 121.223 -0.276 0.000 2.265 -6 L HA 0.665 5.005 4.340 -0.000 0.000 0.288 -6 L C -0.136 176.560 176.870 -0.289 0.000 1.058 -6 L CA -0.772 53.699 54.840 -0.615 0.000 0.809 -6 L CB 1.247 42.681 42.059 -1.041 0.000 1.179 -6 L HN 0.496 nan 8.230 nan 0.000 0.429 -5 V N 6.324 126.112 119.914 -0.210 0.000 2.604 -5 V HA 0.435 4.555 4.120 -0.000 0.000 0.305 -5 V C -2.072 173.959 176.094 -0.105 0.000 1.043 -5 V CA -1.827 60.408 62.300 -0.108 0.000 0.888 -5 V CB 1.913 33.714 31.823 -0.037 0.000 0.995 -5 V HN 0.664 nan 8.190 nan 0.000 0.429 -4 P HA 0.309 nan 4.420 nan 0.000 0.267 -4 P C 0.303 177.575 177.300 -0.047 0.000 1.195 -4 P CA 1.182 64.244 63.100 -0.062 0.000 0.773 -4 P CB 0.210 31.883 31.700 -0.046 0.000 0.837 2 K N 0.987 121.288 120.400 -0.165 0.000 2.316 2 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 2 K C -1.676 174.808 176.600 -0.194 0.000 0.934 2 K CA -0.511 55.703 56.287 -0.121 0.000 0.802 2 K CB 1.950 34.426 32.500 -0.041 0.000 1.171 2 K HN 0.534 nan 8.250 nan 0.000 0.426 3 W N 2.697 123.944 121.300 -0.089 0.000 2.190 3 W HA 0.008 4.668 4.660 -0.000 0.000 0.330 3 W C 1.209 177.681 176.519 -0.079 0.000 1.299 3 W CA 0.035 57.303 57.345 -0.128 0.000 1.215 3 W CB 0.523 29.800 29.460 -0.304 0.000 1.147 3 W HN 0.613 nan 8.180 nan 0.000 0.563 4 D N 1.670 122.238 120.400 0.281 0.000 2.368 4 D HA 0.010 4.650 4.640 -0.000 0.000 0.218 4 D C -0.521 175.978 176.300 0.332 0.000 1.112 4 D CA -0.127 54.018 54.000 0.240 0.000 0.834 4 D CB -0.623 40.294 40.800 0.195 0.000 0.953 4 D HN 0.417 nan 8.370 nan 0.000 0.505 5 Y N -1.142 119.270 120.300 0.186 0.000 2.597 5 Y HA 0.584 5.134 4.550 -0.000 0.000 0.340 5 Y C -1.329 174.624 175.900 0.089 0.000 1.097 5 Y CA -1.571 56.602 58.100 0.121 0.000 1.037 5 Y CB 0.744 39.274 38.460 0.116 0.000 1.305 5 Y HN -0.225 nan 8.280 nan 0.000 0.463 6 D N 1.087 121.518 120.400 0.053 0.000 2.384 6 D HA 0.335 4.975 4.640 -0.000 0.000 0.250 6 D C -1.035 175.315 176.300 0.083 0.000 1.029 6 D CA -0.821 53.140 54.000 -0.065 0.000 0.990 6 D CB 1.262 42.037 40.800 -0.042 0.000 1.175 6 D HN 0.703 nan 8.370 nan 0.000 0.532 7 L N 0.846 122.078 121.223 0.015 0.000 2.315 7 L HA 0.229 4.569 4.340 -0.000 0.000 0.283 7 L C -0.269 176.658 176.870 0.095 0.000 1.089 7 L CA -0.313 54.588 54.840 0.102 0.000 0.833 7 L CB 0.208 42.325 42.059 0.097 0.000 1.170 7 L HN 0.305 nan 8.230 nan 0.000 0.442 8 R N 4.074 124.640 120.500 0.110 0.000 2.229 8 R HA 0.268 4.608 4.340 -0.000 0.000 0.328 8 R C -0.658 175.696 176.300 0.089 0.000 1.009 8 R CA -0.310 55.840 56.100 0.083 0.000 0.864 8 R CB 0.902 31.243 30.300 0.069 0.000 1.085 8 R HN 0.588 nan 8.270 nan 0.000 0.453 9 C N 2.696 122.051 119.300 0.092 0.000 3.401 9 C HA 0.391 4.851 4.460 -0.000 0.000 0.204 9 C C 1.318 176.385 174.990 0.130 0.000 1.522 9 C CA -0.269 58.825 59.018 0.127 0.000 1.409 9 C CB -0.431 27.374 27.740 0.108 0.000 1.967 9 C HN 1.091 nan 8.230 nan 0.000 0.496 10 G N 2.727 111.591 108.800 0.108 0.000 2.574 10 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.301 10 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.301 10 G C 0.820 175.679 174.900 -0.067 0.000 1.166 10 G CA 1.005 46.146 45.100 0.068 0.000 0.971 10 G HN 0.538 nan 8.290 nan 0.000 0.542 11 E N -0.119 119.941 120.200 -0.233 0.000 2.153 11 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 11 E C 0.727 177.041 176.600 -0.477 0.000 0.988 11 E CA 1.292 57.420 56.400 -0.453 0.000 0.811 11 E CB -0.065 29.169 29.700 -0.776 0.000 0.746 11 E HN 0.572 nan 8.360 nan 0.000 0.466 12 Y N -0.033 120.210 120.300 -0.095 0.000 2.376 12 Y HA 0.407 4.957 4.550 -0.000 0.000 0.325 12 Y C 0.395 176.259 175.900 -0.061 0.000 1.199 12 Y CA -0.815 57.226 58.100 -0.098 0.000 1.206 12 Y CB 1.663 40.020 38.460 -0.173 0.000 1.229 12 Y HN -0.305 nan 8.280 nan 0.000 0.480 13 T N 3.414 118.037 114.554 0.115 0.000 2.879 13 T HA 0.552 4.902 4.350 -0.000 0.000 0.290 13 T C -1.420 173.301 174.700 0.035 0.000 0.993 13 T CA -0.703 61.433 62.100 0.061 0.000 0.975 13 T CB 0.219 69.107 68.868 0.035 0.000 0.981 13 T HN 0.581 nan 8.240 nan 0.000 0.439 14 L N 5.693 126.925 121.223 0.016 0.000 2.265 14 L HA 0.483 4.823 4.340 -0.000 0.000 0.289 14 L C 0.721 177.531 176.870 -0.099 0.000 1.033 14 L CA -0.959 53.856 54.840 -0.042 0.000 0.814 14 L CB 1.095 43.151 42.059 -0.005 0.000 1.203 14 L HN 0.631 nan 8.230 nan 0.000 0.423 15 N N 3.727 122.350 118.700 -0.129 0.000 2.488 15 N HA 0.166 4.906 4.740 -0.000 0.000 0.274 15 N C 0.382 175.757 175.510 -0.226 0.000 1.111 15 N CA -0.177 52.786 53.050 -0.145 0.000 0.974 15 N CB 1.511 39.937 38.487 -0.102 0.000 1.089 15 N HN 0.606 nan 8.380 nan 0.000 0.465 16 L N 2.873 123.948 121.223 -0.248 0.000 2.607 16 L HA 0.169 4.508 4.340 -0.000 0.000 0.228 16 L C 1.215 178.034 176.870 -0.085 0.000 1.123 16 L CA 0.008 54.652 54.840 -0.327 0.000 0.890 16 L CB -0.045 41.609 42.059 -0.675 0.000 1.103 16 L HN 0.508 nan 8.230 nan 0.000 0.468 17 N N -0.058 118.619 118.700 -0.038 0.000 2.516 17 N HA -0.053 4.687 4.740 -0.000 0.000 0.197 17 N C 1.571 177.063 175.510 -0.031 0.000 1.064 17 N CA 0.617 53.681 53.050 0.023 0.000 0.866 17 N CB 0.303 38.816 38.487 0.043 0.000 1.255 17 N HN 0.428 nan 8.380 nan 0.000 0.447 18 E N 1.738 121.899 120.200 -0.065 0.000 2.085 18 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 18 E C 0.178 176.730 176.600 -0.080 0.000 0.994 18 E CA 1.045 57.404 56.400 -0.069 0.000 0.801 18 E CB -0.122 29.529 29.700 -0.082 0.000 0.743 18 E HN 0.346 nan 8.360 nan 0.000 0.453 19 K N -0.928 119.397 120.400 -0.125 0.000 2.642 19 K HA 0.285 4.605 4.320 -0.000 0.000 0.290 19 K C -1.299 175.199 176.600 -0.170 0.000 1.006 19 K CA -0.802 55.413 56.287 -0.120 0.000 0.869 19 K CB 1.061 33.496 32.500 -0.109 0.000 1.499 19 K HN -0.219 nan 8.250 nan 0.000 0.403 20 T N 2.128 116.615 114.554 -0.112 0.000 2.867 20 T HA 0.148 4.498 4.350 -0.000 0.000 0.297 20 T C 0.104 174.727 174.700 -0.129 0.000 0.989 20 T CA -0.140 61.887 62.100 -0.121 0.000 1.159 20 T CB -0.164 68.684 68.868 -0.034 0.000 0.928 20 T HN 0.269 nan 8.240 nan 0.000 0.538 21 L N 4.651 125.730 121.223 -0.241 0.000 2.276 21 L HA 0.385 4.725 4.340 -0.000 0.000 0.286 21 L C 0.181 177.155 176.870 0.173 0.000 1.061 21 L CA -0.849 53.916 54.840 -0.126 0.000 0.807 21 L CB 0.609 42.444 42.059 -0.374 0.000 1.177 21 L HN 0.424 nan 8.230 nan 0.000 0.429 22 I N 4.526 125.336 120.570 0.399 0.000 2.325 22 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 22 I C 0.092 176.282 176.117 0.122 0.000 1.019 22 I CA -0.186 61.215 61.300 0.169 0.000 1.302 22 I CB 1.265 39.282 38.000 0.028 0.000 1.401 22 I HN 0.725 nan 8.210 nan 0.000 0.485 23 M N 6.092 125.752 119.600 0.101 0.000 2.055 23 M HA 0.492 4.972 4.480 -0.000 0.000 0.347 23 M C 0.163 176.449 176.300 -0.024 0.000 1.123 23 M CA -0.382 54.945 55.300 0.044 0.000 1.035 23 M CB 0.750 33.380 32.600 0.050 0.000 1.484 23 M HN 0.695 nan 8.290 nan 0.000 0.428 24 G N 5.782 114.543 108.800 -0.065 0.000 2.380 24 G HA2 0.443 4.403 3.960 -0.000 0.000 0.262 24 G HA3 0.443 4.403 3.960 -0.000 0.000 0.262 24 G C -0.357 174.475 174.900 -0.114 0.000 1.243 24 G CA -0.678 44.359 45.100 -0.104 0.000 0.865 24 G HN 0.846 nan 8.290 nan 0.000 0.513 25 I N 2.514 123.008 120.570 -0.128 0.000 2.363 25 I HA 0.060 4.230 4.170 -0.000 0.000 0.292 25 I C 0.251 176.366 176.117 -0.002 0.000 1.075 25 I CA -0.587 60.643 61.300 -0.117 0.000 1.333 25 I CB 1.023 38.841 38.000 -0.305 0.000 1.415 25 I HN 0.213 nan 8.210 nan 0.000 0.502 26 L N 7.926 129.152 121.223 0.006 0.000 2.455 26 L HA 0.131 4.471 4.340 -0.000 0.000 0.272 26 L C 0.353 177.349 176.870 0.209 0.000 1.174 26 L CA 0.318 55.226 54.840 0.113 0.000 0.869 26 L CB -0.010 42.075 42.059 0.044 0.000 1.130 26 L HN 0.474 nan 8.230 nan 0.000 0.474 27 N N 3.895 122.812 118.700 0.362 0.000 2.429 27 N HA 0.065 4.805 4.740 -0.000 0.000 0.271 27 N C -0.996 174.556 175.510 0.070 0.000 1.272 27 N CA 0.091 53.209 53.050 0.113 0.000 0.921 27 N CB 0.584 39.004 38.487 -0.113 0.000 1.128 27 N HN 0.330 nan 8.380 nan 0.000 0.481 28 V N 2.832 122.777 119.914 0.051 0.000 2.304 28 V HA 0.252 4.372 4.120 -0.000 0.000 0.278 28 V C 0.047 176.152 176.094 0.018 0.000 1.018 28 V CA -0.566 61.752 62.300 0.030 0.000 0.814 28 V CB 1.114 32.955 31.823 0.030 0.000 1.021 28 V HN 0.510 nan 8.190 nan 0.000 0.440 29 T N 5.699 120.254 114.554 0.003 0.000 3.250 29 T HA 0.495 4.845 4.350 -0.000 0.000 0.391 29 T C -1.839 172.859 174.700 -0.003 0.000 1.502 29 T CA -0.713 61.385 62.100 -0.003 0.000 1.320 29 T CB 0.887 69.745 68.868 -0.017 0.000 1.102 29 T HN 0.569 nan 8.240 nan 0.000 0.610 37 G N -0.861 107.942 108.800 0.005 0.000 2.175 37 G HA2 0.033 3.993 3.960 -0.000 0.000 0.244 37 G HA3 0.033 3.993 3.960 -0.000 0.000 0.244 37 G C 0.916 175.833 174.900 0.028 0.000 0.982 37 G CA 1.019 46.126 45.100 0.012 0.000 0.641 37 G HN 2.290 nan 8.290 nan 0.000 0.527 38 S N -0.806 114.912 115.700 0.030 0.000 2.589 38 S HA 0.435 4.905 4.470 -0.000 0.000 0.265 38 S C 1.074 175.719 174.600 0.076 0.000 1.342 38 S CA 0.424 58.660 58.200 0.059 0.000 1.005 38 S CB 1.094 64.324 63.200 0.050 0.000 0.909 38 S HN 1.006 nan 8.310 nan 0.000 0.555 39 Y N 2.076 122.378 120.300 0.003 0.000 2.224 39 Y HA -0.129 4.421 4.550 -0.000 0.000 0.289 39 Y C 2.111 178.015 175.900 0.005 0.000 1.146 39 Y CA 2.139 60.241 58.100 0.004 0.000 1.182 39 Y CB -0.527 37.935 38.460 0.004 0.000 0.983 39 Y HN 0.704 nan 8.280 nan 0.000 0.524 40 N N 0.576 119.265 118.700 -0.018 0.000 2.142 40 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 40 N C 1.746 177.171 175.510 -0.141 0.000 1.023 40 N CA 1.857 54.848 53.050 -0.099 0.000 0.852 40 N CB -0.358 38.140 38.487 0.018 0.000 0.998 40 N HN 0.738 nan 8.380 nan 0.000 0.424 41 E N 0.660 120.809 120.200 -0.085 0.000 2.076 41 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 41 E C 1.912 178.457 176.600 -0.092 0.000 0.979 41 E CA 0.856 57.214 56.400 -0.070 0.000 0.807 41 E CB -0.350 29.330 29.700 -0.033 0.000 0.761 41 E HN -0.000 nan 8.360 nan 0.000 0.454 42 V N 2.029 121.879 119.914 -0.108 0.000 2.667 42 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 42 V C 2.052 178.048 176.094 -0.163 0.000 1.065 42 V CA 2.082 64.322 62.300 -0.101 0.000 1.083 42 V CB -0.607 31.178 31.823 -0.063 0.000 0.692 42 V HN 0.303 nan 8.190 nan 0.000 0.468 43 D N 0.633 120.836 120.400 -0.327 0.000 2.123 43 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 43 D C 2.160 178.333 176.300 -0.212 0.000 0.976 43 D CA 1.303 55.065 54.000 -0.398 0.000 0.831 43 D CB -0.124 40.130 40.800 -0.911 0.000 0.974 43 D HN 0.313 nan 8.370 nan 0.000 0.469 44 A N 0.548 123.263 122.820 -0.176 0.000 1.940 44 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 44 A C 2.360 179.927 177.584 -0.029 0.000 1.176 44 A CA 2.225 54.209 52.037 -0.088 0.000 0.631 44 A CB -1.105 17.848 19.000 -0.079 0.000 0.814 44 A HN 0.365 nan 8.150 nan 0.000 0.446 45 A N -0.673 122.130 122.820 -0.029 0.000 1.873 45 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 45 A C 2.225 179.825 177.584 0.027 0.000 1.186 45 A CA 1.678 53.730 52.037 0.024 0.000 0.616 45 A CB -0.954 18.047 19.000 0.002 0.000 0.823 45 A HN 0.397 nan 8.150 nan 0.000 0.442 46 V N 0.183 120.088 119.914 -0.015 0.000 2.332 46 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 46 V C 2.654 178.750 176.094 0.003 0.000 1.055 46 V CA 2.308 64.600 62.300 -0.013 0.000 1.038 46 V CB -0.865 30.942 31.823 -0.027 0.000 0.651 46 V HN 0.516 nan 8.190 nan 0.000 0.450 47 R N -1.036 119.467 120.500 0.005 0.000 2.083 47 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 47 R C 2.389 178.735 176.300 0.077 0.000 1.137 47 R CA 1.968 58.083 56.100 0.025 0.000 0.951 47 R CB -0.611 29.695 30.300 0.010 0.000 0.851 47 R HN 0.673 nan 8.270 nan 0.000 0.434 48 H N -0.013 119.039 119.070 -0.030 0.000 2.321 48 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 48 H C 1.997 177.311 175.328 -0.023 0.000 1.087 48 H CA 1.267 57.302 56.048 -0.022 0.000 1.319 48 H CB 0.128 29.879 29.762 -0.018 0.000 1.379 48 H HN 0.297 nan 8.280 nan 0.000 0.501 49 A N 1.231 124.015 122.820 -0.061 0.000 1.883 49 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 49 A C 2.343 179.866 177.584 -0.101 0.000 1.186 49 A CA 1.873 53.833 52.037 -0.129 0.000 0.624 49 A CB -0.446 18.513 19.000 -0.068 0.000 0.822 49 A HN 0.424 nan 8.150 nan 0.000 0.444 50 K N -0.776 119.595 120.400 -0.047 0.000 2.057 50 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 50 K C 2.195 178.772 176.600 -0.038 0.000 1.049 50 K CA 1.546 57.812 56.287 -0.034 0.000 0.931 50 K CB -0.133 32.362 32.500 -0.009 0.000 0.714 50 K HN 0.725 nan 8.250 nan 0.000 0.440 51 E N 0.791 120.977 120.200 -0.023 0.000 2.072 51 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 51 E C 2.008 178.574 176.600 -0.056 0.000 0.985 51 E CA 1.056 57.450 56.400 -0.010 0.000 0.801 51 E CB 0.055 29.789 29.700 0.057 0.000 0.750 51 E HN 0.246 nan 8.360 nan 0.000 0.452 52 M N 0.377 119.898 119.600 -0.130 0.000 2.117 52 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 52 M C 2.623 178.838 176.300 -0.141 0.000 1.065 52 M CA 1.247 56.448 55.300 -0.165 0.000 1.114 52 M CB -0.364 32.072 32.600 -0.273 0.000 1.361 52 M HN 0.061 nan 8.290 nan 0.000 0.408 53 R N 1.111 121.534 120.500 -0.128 0.000 2.094 53 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 53 R C 1.194 177.437 176.300 -0.096 0.000 1.137 53 R CA 2.301 58.332 56.100 -0.115 0.000 0.943 53 R CB -0.693 29.555 30.300 -0.088 0.000 0.850 53 R HN 0.337 nan 8.270 nan 0.000 0.433 54 D N 0.404 120.764 120.400 -0.067 0.000 2.263 54 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 54 D C 1.247 177.516 176.300 -0.053 0.000 0.971 54 D CA 1.019 54.990 54.000 -0.048 0.000 0.867 54 D CB -0.042 40.741 40.800 -0.028 0.000 0.929 54 D HN 0.526 nan 8.370 nan 0.000 0.492 55 E N -0.914 119.245 120.200 -0.068 0.000 2.472 55 E HA 0.259 4.609 4.350 -0.000 0.000 0.196 55 E C 0.951 177.496 176.600 -0.091 0.000 1.033 55 E CA 0.250 56.613 56.400 -0.062 0.000 0.886 55 E CB 0.784 30.457 29.700 -0.045 0.000 0.944 55 E HN 0.233 nan 8.360 nan 0.000 0.492 56 G N 1.059 109.771 108.800 -0.146 0.000 2.151 56 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.140 56 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.140 56 G C 0.169 174.802 174.900 -0.445 0.000 1.020 56 G CA -0.246 44.715 45.100 -0.233 0.000 0.688 56 G HN 0.346 nan 8.290 nan 0.000 0.500 57 A N -0.281 122.334 122.820 -0.342 0.000 2.440 57 A HA 0.683 5.003 4.320 -0.000 0.000 0.251 57 A C 0.733 178.057 177.584 -0.433 0.000 1.089 57 A CA 0.871 52.705 52.037 -0.339 0.000 0.779 57 A CB 0.234 19.115 19.000 -0.197 0.000 1.022 57 A HN 0.597 nan 8.150 nan 0.000 0.492 58 H N 1.069 120.103 119.070 -0.060 0.000 2.729 58 H HA 0.382 4.938 4.556 -0.000 0.000 0.263 58 H C -0.384 174.887 175.328 -0.094 0.000 0.961 58 H CA 0.343 56.345 56.048 -0.076 0.000 1.217 58 H CB 0.399 30.129 29.762 -0.054 0.000 1.447 58 H HN 0.548 nan 8.280 nan 0.000 0.496 59 I N 1.463 122.047 120.570 0.023 0.000 2.647 59 I HA 0.221 4.391 4.170 -0.000 0.000 0.295 59 I C -1.028 175.056 176.117 -0.055 0.000 1.078 59 I CA -1.019 60.269 61.300 -0.020 0.000 1.048 59 I CB 3.036 41.059 38.000 0.039 0.000 1.239 59 I HN -0.049 nan 8.210 nan 0.000 0.421 60 I N 3.257 123.785 120.570 -0.069 0.000 2.321 60 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 60 I C -0.455 175.635 176.117 -0.046 0.000 0.998 60 I CA -0.165 61.091 61.300 -0.072 0.000 1.227 60 I CB 0.906 38.859 38.000 -0.078 0.000 1.368 60 I HN 0.565 nan 8.210 nan 0.000 0.466 61 D N 7.266 127.635 120.400 -0.052 0.000 2.274 61 D HA 0.454 5.094 4.640 -0.000 0.000 0.239 61 D C -0.477 175.805 176.300 -0.031 0.000 1.104 61 D CA -0.211 53.764 54.000 -0.041 0.000 0.840 61 D CB 0.870 41.640 40.800 -0.049 0.000 1.100 61 D HN 0.332 nan 8.370 nan 0.000 0.477 62 I N 3.533 124.089 120.570 -0.023 0.000 2.354 62 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 62 I C 0.743 176.854 176.117 -0.011 0.000 1.007 62 I CA -0.935 60.357 61.300 -0.014 0.000 1.167 62 I CB 1.829 39.819 38.000 -0.018 0.000 1.320 62 I HN 0.396 nan 8.210 nan 0.000 0.458 63 G N 3.599 112.401 108.800 0.004 0.000 2.319 63 G HA2 0.394 4.354 3.960 -0.000 0.000 0.308 63 G HA3 0.394 4.354 3.960 -0.000 0.000 0.308 63 G C 0.901 175.807 174.900 0.010 0.000 1.117 63 G CA -0.346 44.762 45.100 0.012 0.000 0.903 63 G HN 0.811 nan 8.290 nan 0.000 0.436 64 G N 1.888 110.685 108.800 -0.005 0.000 2.418 64 G HA2 0.105 4.065 3.960 -0.000 0.000 0.217 64 G HA3 0.105 4.065 3.960 -0.000 0.000 0.217 64 G C 0.619 175.522 174.900 0.005 0.000 1.158 64 G CA 1.032 46.122 45.100 -0.016 0.000 0.771 64 G HN 0.778 nan 8.290 nan 0.000 0.545 65 E N -1.665 118.555 120.200 0.033 0.000 2.356 65 E HA 0.667 5.017 4.350 -0.000 0.000 0.275 65 E C -0.629 176.026 176.600 0.091 0.000 0.904 65 E CA -0.576 55.861 56.400 0.062 0.000 0.757 65 E CB 1.118 30.867 29.700 0.081 0.000 1.232 65 E HN 0.066 nan 8.360 nan 0.000 0.442 66 S N 1.373 117.125 115.700 0.087 0.000 2.531 66 S HA 0.529 4.999 4.470 -0.000 0.000 0.279 66 S C 0.498 175.168 174.600 0.116 0.000 1.305 66 S CA 0.408 58.664 58.200 0.092 0.000 1.058 66 S CB -0.026 63.215 63.200 0.069 0.000 0.899 66 S HN 0.749 nan 8.310 nan 0.000 0.493 75 S N 3.767 119.466 115.700 -0.003 0.000 2.671 75 S HA 0.566 5.036 4.470 -0.000 0.000 0.272 75 S C 1.251 175.835 174.600 -0.027 0.000 1.174 75 S CA -0.008 58.186 58.200 -0.010 0.000 1.004 75 S CB 1.607 64.802 63.200 -0.008 0.000 1.077 75 S HN 0.555 nan 8.310 nan 0.000 0.553 76 V N 1.235 121.128 119.914 -0.035 0.000 2.332 76 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 76 V C 2.666 178.735 176.094 -0.042 0.000 1.055 76 V CA 2.378 64.647 62.300 -0.051 0.000 1.038 76 V CB -1.401 30.393 31.823 -0.049 0.000 0.651 76 V HN 0.810 nan 8.190 nan 0.000 0.450 77 E N 0.092 120.275 120.200 -0.029 0.000 2.077 77 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 77 E C 2.303 178.889 176.600 -0.022 0.000 0.989 77 E CA 1.216 57.602 56.400 -0.024 0.000 0.800 77 E CB -0.279 29.411 29.700 -0.017 0.000 0.746 77 E HN 0.670 nan 8.360 nan 0.000 0.452 78 E N 0.538 120.726 120.200 -0.019 0.000 2.051 78 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 78 E C 2.101 178.688 176.600 -0.021 0.000 0.991 78 E CA 1.043 57.434 56.400 -0.015 0.000 0.799 78 E CB -0.273 29.421 29.700 -0.010 0.000 0.748 78 E HN 0.423 nan 8.360 nan 0.000 0.449 79 E N 1.007 121.189 120.200 -0.030 0.000 2.110 79 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 79 E C 2.255 178.830 176.600 -0.042 0.000 0.988 79 E CA 0.658 57.034 56.400 -0.039 0.000 0.804 79 E CB -0.068 29.595 29.700 -0.062 0.000 0.745 79 E HN 0.199 nan 8.360 nan 0.000 0.458 80 I N 0.947 121.492 120.570 -0.043 0.000 2.127 80 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 80 I C 2.474 178.572 176.117 -0.031 0.000 1.075 80 I CA 1.440 62.715 61.300 -0.041 0.000 1.334 80 I CB -0.211 37.765 38.000 -0.040 0.000 1.040 80 I HN 0.058 nan 8.210 nan 0.000 0.405 81 K N 0.450 120.836 120.400 -0.024 0.000 2.074 81 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 81 K C 2.518 179.110 176.600 -0.014 0.000 1.048 81 K CA 2.043 58.320 56.287 -0.016 0.000 0.926 81 K CB -0.390 32.104 32.500 -0.011 0.000 0.713 81 K HN 0.379 nan 8.250 nan 0.000 0.444 82 R N 0.731 121.221 120.500 -0.016 0.000 2.161 82 R HA 0.050 4.390 4.340 -0.000 0.000 0.213 82 R C 2.088 178.378 176.300 -0.017 0.000 1.055 82 R CA 1.258 57.350 56.100 -0.013 0.000 0.996 82 R CB -0.930 29.364 30.300 -0.010 0.000 0.901 82 R HN 0.125 nan 8.270 nan 0.000 0.456 83 V N -0.520 119.380 119.914 -0.024 0.000 2.949 83 V HA 0.016 4.136 4.120 -0.000 0.000 0.245 83 V C 2.270 178.344 176.094 -0.033 0.000 1.086 83 V CA 0.955 63.238 62.300 -0.028 0.000 1.097 83 V CB 0.597 32.399 31.823 -0.036 0.000 0.762 83 V HN 0.327 nan 8.190 nan 0.000 0.470 84 V N 1.369 121.262 119.914 -0.034 0.000 2.295 84 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 84 V C -0.032 176.045 176.094 -0.028 0.000 1.049 84 V CA 2.755 65.033 62.300 -0.037 0.000 1.024 84 V CB -1.615 30.185 31.823 -0.038 0.000 0.648 84 V HN 0.503 nan 8.190 nan 0.000 0.447 85 P HA -0.147 nan 4.420 nan 0.000 0.216 85 P C 1.973 179.265 177.300 -0.013 0.000 1.150 85 P CA 1.480 64.573 63.100 -0.010 0.000 0.837 85 P CB -0.128 31.570 31.700 -0.004 0.000 0.786 86 M N -1.530 118.060 119.600 -0.017 0.000 2.080 86 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 86 M C 2.181 178.471 176.300 -0.017 0.000 1.068 86 M CA 1.835 57.125 55.300 -0.017 0.000 1.109 86 M CB -1.338 31.253 32.600 -0.016 0.000 1.342 86 M HN -0.014 nan 8.290 nan 0.000 0.405 87 I N 0.021 120.576 120.570 -0.025 0.000 2.252 87 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 87 I C 2.596 178.699 176.117 -0.023 0.000 1.102 87 I CA 1.210 62.491 61.300 -0.032 0.000 1.385 87 I CB -0.469 37.497 38.000 -0.057 0.000 1.064 87 I HN 0.363 nan 8.210 nan 0.000 0.414 88 Q N 0.537 120.324 119.800 -0.022 0.000 2.096 88 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 88 Q C 2.405 178.408 176.000 0.004 0.000 0.982 88 Q CA 1.972 57.769 55.803 -0.011 0.000 0.850 88 Q CB -0.250 28.482 28.738 -0.010 0.000 0.901 88 Q HN 0.621 nan 8.270 nan 0.000 0.422 89 A N -0.231 122.591 122.820 0.003 0.000 1.878 89 A HA -0.063 4.257 4.320 -0.000 0.000 0.213 89 A C 2.262 179.854 177.584 0.013 0.000 1.192 89 A CA 0.831 52.874 52.037 0.010 0.000 0.619 89 A CB -0.460 18.541 19.000 0.003 0.000 0.837 89 A HN 0.194 nan 8.150 nan 0.000 0.446 90 V N 1.279 121.197 119.914 0.007 0.000 2.343 90 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 90 V C 3.045 179.160 176.094 0.034 0.000 1.051 90 V CA 2.406 64.712 62.300 0.010 0.000 1.036 90 V CB -0.981 30.840 31.823 -0.003 0.000 0.654 90 V HN 0.808 nan 8.190 nan 0.000 0.451 91 S N 0.056 115.785 115.700 0.048 0.000 2.356 91 S HA -0.288 4.182 4.470 -0.000 0.000 0.223 91 S C 2.072 176.734 174.600 0.102 0.000 1.032 91 S CA 1.744 60.005 58.200 0.102 0.000 1.005 91 S CB -0.504 62.743 63.200 0.078 0.000 0.867 91 S HN 0.560 nan 8.310 nan 0.000 0.449 92 K N 0.967 121.404 120.400 0.063 0.000 2.152 92 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 92 K C 1.849 178.482 176.600 0.056 0.000 1.048 92 K CA 1.715 58.036 56.287 0.056 0.000 0.933 92 K CB -0.096 32.427 32.500 0.038 0.000 0.721 92 K HN 0.623 nan 8.250 nan 0.000 0.447 93 E N -0.729 119.499 120.200 0.047 0.000 2.434 93 E HA 0.068 4.418 4.350 -0.000 0.000 0.207 93 E C -0.601 176.019 176.600 0.032 0.000 0.929 93 E CA -0.080 56.342 56.400 0.037 0.000 1.001 93 E CB 1.346 31.062 29.700 0.027 0.000 1.016 93 E HN -0.079 nan 8.360 nan 0.000 0.502 94 V N 2.460 122.392 119.914 0.031 0.000 2.487 94 V HA 0.211 4.331 4.120 -0.000 0.000 0.298 94 V C -0.247 175.861 176.094 0.024 0.000 1.028 94 V CA -0.887 61.419 62.300 0.010 0.000 0.860 94 V CB 1.775 33.585 31.823 -0.022 0.000 0.991 94 V HN -0.025 nan 8.190 nan 0.000 0.427 95 K N 6.186 126.602 120.400 0.026 0.000 2.222 95 K HA 0.579 4.899 4.320 -0.000 0.000 0.243 95 K C -0.946 175.545 176.600 -0.182 0.000 1.160 95 K CA 0.144 56.480 56.287 0.081 0.000 1.090 95 K CB 0.266 32.866 32.500 0.167 0.000 1.694 95 K HN 0.522 nan 8.250 nan 0.000 0.361 96 L N 1.518 122.453 121.223 -0.480 0.000 2.469 96 L HA 0.437 4.777 4.340 -0.000 0.000 0.256 96 L C -2.576 173.713 176.870 -0.968 0.000 1.006 96 L CA -2.400 51.992 54.840 -0.747 0.000 0.832 96 L CB 2.822 44.687 42.059 -0.325 0.000 1.421 96 L HN 0.114 nan 8.230 nan 0.000 0.410 97 P HA 0.293 nan 4.420 nan 0.000 0.271 97 P C -1.064 176.217 177.300 -0.031 0.000 1.218 97 P CA 0.080 62.882 63.100 -0.496 0.000 0.780 97 P CB 0.608 32.125 31.700 -0.306 0.000 0.901 98 I N 1.274 122.049 120.570 0.342 0.000 2.441 98 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 98 I C 0.156 176.333 176.117 0.100 0.000 0.994 98 I CA -0.445 60.942 61.300 0.145 0.000 1.144 98 I CB 1.645 39.702 38.000 0.095 0.000 1.314 98 I HN 0.278 nan 8.210 nan 0.000 0.445 99 S N 6.104 121.817 115.700 0.022 0.000 2.451 99 S HA 0.538 5.008 4.470 -0.000 0.000 0.301 99 S C -0.490 174.095 174.600 -0.027 0.000 1.116 99 S CA -0.741 57.454 58.200 -0.008 0.000 1.093 99 S CB 1.843 65.020 63.200 -0.038 0.000 1.017 99 S HN 0.474 nan 8.310 nan 0.000 0.482 100 I N 2.452 122.999 120.570 -0.038 0.000 2.363 100 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 100 I C -0.129 175.965 176.117 -0.040 0.000 1.075 100 I CA -0.483 60.789 61.300 -0.046 0.000 1.333 100 I CB 0.183 38.145 38.000 -0.063 0.000 1.415 100 I HN 0.738 nan 8.210 nan 0.000 0.502 101 D N 5.822 126.203 120.400 -0.032 0.000 2.551 101 D HA 0.133 4.773 4.640 -0.000 0.000 0.223 101 D C -0.348 175.943 176.300 -0.015 0.000 1.144 101 D CA 0.212 54.200 54.000 -0.020 0.000 1.025 101 D CB -0.092 40.702 40.800 -0.009 0.000 1.085 101 D HN 0.574 nan 8.370 nan 0.000 0.506 102 T N 1.438 115.979 114.554 -0.022 0.000 2.901 102 T HA 0.345 4.695 4.350 -0.000 0.000 0.293 102 T C 0.258 174.980 174.700 0.037 0.000 1.084 102 T CA -0.707 61.360 62.100 -0.055 0.000 1.008 102 T CB 0.677 69.474 68.868 -0.117 0.000 1.170 102 T HN 0.256 nan 8.240 nan 0.000 0.509 103 Y N 0.359 120.695 120.300 0.060 0.000 2.444 103 Y HA 0.578 5.128 4.550 -0.000 0.000 0.249 103 Y C 0.435 176.363 175.900 0.047 0.000 1.134 103 Y CA -0.692 57.462 58.100 0.091 0.000 1.261 103 Y CB -0.077 38.526 38.460 0.238 0.000 1.143 103 Y HN 0.236 nan 8.280 nan 0.000 0.523 104 K N 0.901 121.203 120.400 -0.163 0.000 2.143 104 K HA 0.610 4.930 4.320 -0.000 0.000 0.272 104 K C 0.791 177.364 176.600 -0.045 0.000 1.001 104 K CA 0.100 56.320 56.287 -0.113 0.000 0.915 104 K CB 1.792 34.145 32.500 -0.245 0.000 1.047 104 K HN 0.182 nan 8.250 nan 0.000 0.458 105 A N 2.068 124.882 122.820 -0.010 0.000 1.855 105 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 105 A C 2.096 179.675 177.584 -0.009 0.000 1.191 105 A CA 1.611 53.651 52.037 0.004 0.000 0.613 105 A CB -0.375 18.633 19.000 0.013 0.000 0.829 105 A HN 0.859 nan 8.150 nan 0.000 0.442 106 E N -0.063 120.123 120.200 -0.024 0.000 2.072 106 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 106 E C 1.849 178.422 176.600 -0.045 0.000 0.985 106 E CA 1.426 57.810 56.400 -0.027 0.000 0.801 106 E CB -0.385 29.297 29.700 -0.030 0.000 0.750 106 E HN 0.253 nan 8.360 nan 0.000 0.452 107 V N 0.867 120.742 119.914 -0.066 0.000 2.332 107 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 107 V C 2.363 178.410 176.094 -0.079 0.000 1.055 107 V CA 1.952 64.204 62.300 -0.081 0.000 1.038 107 V CB -1.061 30.694 31.823 -0.113 0.000 0.651 107 V HN 0.433 nan 8.190 nan 0.000 0.450 108 A N -0.156 122.624 122.820 -0.067 0.000 1.898 108 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 108 A C 2.342 179.865 177.584 -0.101 0.000 1.181 108 A CA 2.009 54.006 52.037 -0.066 0.000 0.620 108 A CB -0.441 18.542 19.000 -0.027 0.000 0.819 108 A HN 0.550 nan 8.150 nan 0.000 0.442 109 K N -0.710 119.651 120.400 -0.064 0.000 2.002 109 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 109 K C 2.277 178.770 176.600 -0.178 0.000 1.048 109 K CA 1.911 58.142 56.287 -0.093 0.000 0.930 109 K CB -0.239 32.293 32.500 0.053 0.000 0.714 109 K HN 0.400 nan 8.250 nan 0.000 0.438 110 Q N 0.009 119.747 119.800 -0.104 0.000 2.096 110 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 110 Q C 1.875 177.800 176.000 -0.126 0.000 0.982 110 Q CA 2.124 57.869 55.803 -0.096 0.000 0.850 110 Q CB -0.266 28.433 28.738 -0.066 0.000 0.901 110 Q HN 0.495 nan 8.270 nan 0.000 0.422 111 A N -0.266 122.475 122.820 -0.132 0.000 1.972 111 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 111 A C 1.984 179.453 177.584 -0.191 0.000 1.169 111 A CA 1.220 53.176 52.037 -0.136 0.000 0.635 111 A CB -0.556 18.376 19.000 -0.113 0.000 0.810 111 A HN 0.438 nan 8.150 nan 0.000 0.446 112 I N -0.575 119.828 120.570 -0.279 0.000 2.286 112 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 112 I C 2.260 178.166 176.117 -0.353 0.000 1.104 112 I CA 0.890 61.960 61.300 -0.383 0.000 1.397 112 I CB -0.247 37.371 38.000 -0.637 0.000 1.072 112 I HN 0.247 nan 8.210 nan 0.000 0.417 113 E N 1.023 121.028 120.200 -0.325 0.000 2.153 113 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 113 E C 2.261 178.789 176.600 -0.119 0.000 0.988 113 E CA 1.334 57.629 56.400 -0.175 0.000 0.811 113 E CB -0.180 29.455 29.700 -0.107 0.000 0.746 113 E HN 0.491 nan 8.360 nan 0.000 0.466 114 A N -0.115 122.629 122.820 -0.127 0.000 2.066 114 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 114 A C 1.770 179.292 177.584 -0.104 0.000 1.157 114 A CA 1.558 53.539 52.037 -0.093 0.000 0.670 114 A CB 0.041 18.991 19.000 -0.083 0.000 0.804 114 A HN 0.328 nan 8.150 nan 0.000 0.453 115 G N -2.897 105.805 108.800 -0.162 0.000 2.234 115 G HA2 0.295 4.255 3.960 -0.000 0.000 0.153 115 G HA3 0.295 4.255 3.960 -0.000 0.000 0.153 115 G C 0.249 174.905 174.900 -0.407 0.000 1.013 115 G CA 0.033 45.003 45.100 -0.217 0.000 0.712 115 G HN 1.270 nan 8.290 nan 0.000 0.491 116 A N -0.286 122.340 122.820 -0.324 0.000 2.407 116 A HA 0.695 5.015 4.320 -0.000 0.000 0.248 116 A C 0.727 178.086 177.584 -0.376 0.000 1.082 116 A CA 0.845 52.700 52.037 -0.303 0.000 0.785 116 A CB 0.315 19.221 19.000 -0.157 0.000 1.020 116 A HN 0.532 nan 8.150 nan 0.000 0.489 117 H N 0.579 119.653 119.070 0.006 0.000 2.681 117 H HA 0.404 4.960 4.556 -0.000 0.000 0.268 117 H C -0.316 175.022 175.328 0.018 0.000 0.967 117 H CA 0.349 56.419 56.048 0.036 0.000 1.233 117 H CB 0.425 30.244 29.762 0.095 0.000 1.445 117 H HN 0.502 nan 8.280 nan 0.000 0.494 118 I N 1.260 121.887 120.570 0.095 0.000 2.647 118 I HA 0.275 4.445 4.170 -0.000 0.000 0.295 118 I C -0.935 175.176 176.117 -0.010 0.000 1.078 118 I CA -0.825 60.496 61.300 0.034 0.000 1.048 118 I CB 3.118 41.123 38.000 0.008 0.000 1.239 118 I HN -0.046 nan 8.210 nan 0.000 0.421 119 I N 4.295 124.853 120.570 -0.021 0.000 2.336 119 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 119 I C -0.298 175.789 176.117 -0.050 0.000 0.991 119 I CA -0.361 60.922 61.300 -0.029 0.000 1.227 119 I CB 1.224 39.219 38.000 -0.009 0.000 1.366 119 I HN 0.479 nan 8.210 nan 0.000 0.466 120 N N 4.956 123.626 118.700 -0.050 0.000 2.621 120 N HA 0.160 4.900 4.740 -0.000 0.000 0.237 120 N C -1.284 174.199 175.510 -0.045 0.000 0.997 120 N CA -0.379 52.629 53.050 -0.069 0.000 0.918 120 N CB 0.601 39.044 38.487 -0.074 0.000 1.122 120 N HN 0.415 nan 8.380 nan 0.000 0.510 121 D N 3.041 123.413 120.400 -0.047 0.000 2.392 121 D HA 0.138 4.778 4.640 -0.000 0.000 0.228 121 D C 1.428 177.684 176.300 -0.074 0.000 1.074 121 D CA -0.597 53.405 54.000 0.003 0.000 0.838 121 D CB 0.690 41.514 40.800 0.040 0.000 1.067 121 D HN 0.609 nan 8.370 nan 0.000 0.511 122 I N -0.100 120.401 120.570 -0.115 0.000 3.334 122 I HA 0.179 4.349 4.170 -0.000 0.000 0.282 122 I C 0.536 176.282 176.117 -0.618 0.000 1.313 122 I CA 0.155 61.183 61.300 -0.453 0.000 1.396 122 I CB -0.087 37.547 38.000 -0.610 0.000 1.054 122 I HN 0.244 nan 8.210 nan 0.000 0.495 123 W N 1.595 122.784 121.300 -0.186 0.000 2.870 123 W HA 0.456 5.116 4.660 -0.000 0.000 0.358 123 W C 1.565 178.005 176.519 -0.133 0.000 1.043 123 W CA 0.145 57.371 57.345 -0.198 0.000 1.692 123 W CB 0.823 30.142 29.460 -0.234 0.000 1.100 123 W HN 0.223 nan 8.180 nan 0.000 0.557 124 G N 1.659 110.496 108.800 0.062 0.000 2.338 124 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.296 124 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.296 124 G C 0.907 175.840 174.900 0.055 0.000 1.040 124 G CA 0.275 45.389 45.100 0.024 0.000 1.004 124 G HN 1.195 nan 8.290 nan 0.000 0.509 125 A N -2.014 120.854 122.820 0.080 0.000 2.899 125 A HA -0.249 4.071 4.320 -0.000 0.000 0.257 125 A C 1.681 179.298 177.584 0.055 0.000 1.335 125 A CA 2.527 54.603 52.037 0.064 0.000 0.924 125 A CB -1.739 17.282 19.000 0.035 0.000 1.105 125 A HN 1.003 nan 8.150 nan 0.000 0.765 126 K N -1.174 119.272 120.400 0.076 0.000 2.308 126 K HA 0.416 4.736 4.320 -0.000 0.000 0.197 126 K C 2.317 178.871 176.600 -0.078 0.000 1.049 126 K CA 0.772 57.073 56.287 0.025 0.000 0.991 126 K CB -0.010 32.531 32.500 0.068 0.000 0.836 126 K HN 0.682 nan 8.250 nan 0.000 0.500 127 A N 1.677 124.431 122.820 -0.110 0.000 1.854 127 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 127 A C 0.526 178.052 177.584 -0.096 0.000 1.192 127 A CA 1.098 52.960 52.037 -0.292 0.000 0.611 127 A CB 0.094 18.826 19.000 -0.448 0.000 0.832 127 A HN 0.157 nan 8.150 nan 0.000 0.442 128 E N -0.992 119.219 120.200 0.019 0.000 2.460 128 E HA 0.235 4.585 4.350 -0.000 0.000 0.249 128 E C -2.336 174.284 176.600 0.033 0.000 0.962 128 E CA -1.810 54.608 56.400 0.030 0.000 0.787 128 E CB 1.839 31.578 29.700 0.065 0.000 1.341 128 E HN 0.128 nan 8.360 nan 0.000 0.407 129 P HA -0.199 nan 4.420 nan 0.000 0.218 129 P C 1.195 178.508 177.300 0.021 0.000 1.148 129 P CA 0.858 63.968 63.100 0.017 0.000 0.822 129 P CB 0.323 32.027 31.700 0.007 0.000 0.784 130 K N -0.420 119.990 120.400 0.017 0.000 2.228 130 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 130 K C 1.998 178.616 176.600 0.030 0.000 1.045 130 K CA 0.987 57.284 56.287 0.017 0.000 0.931 130 K CB -1.223 31.284 32.500 0.010 0.000 0.727 130 K HN 0.299 nan 8.250 nan 0.000 0.458 131 I N 0.644 121.237 120.570 0.038 0.000 2.264 131 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 131 I C 2.041 178.189 176.117 0.052 0.000 1.111 131 I CA 1.246 62.575 61.300 0.048 0.000 1.382 131 I CB -0.079 37.954 38.000 0.055 0.000 1.060 131 I HN 0.104 nan 8.210 nan 0.000 0.418 132 A N 0.020 122.864 122.820 0.041 0.000 1.969 132 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 132 A C 2.099 179.709 177.584 0.043 0.000 1.169 132 A CA 1.398 53.457 52.037 0.036 0.000 0.635 132 A CB -0.525 18.489 19.000 0.024 0.000 0.810 132 A HN 0.523 nan 8.150 nan 0.000 0.445 133 E N -0.179 120.045 120.200 0.039 0.000 2.110 133 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 133 E C 1.961 178.598 176.600 0.062 0.000 0.988 133 E CA 1.352 57.775 56.400 0.037 0.000 0.804 133 E CB -0.284 29.427 29.700 0.018 0.000 0.745 133 E HN 0.445 nan 8.360 nan 0.000 0.458 134 V N 1.489 121.456 119.914 0.088 0.000 2.270 134 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 134 V C 2.420 178.665 176.094 0.252 0.000 1.043 134 V CA 1.766 64.176 62.300 0.183 0.000 1.014 134 V CB -0.788 31.145 31.823 0.182 0.000 0.645 134 V HN 0.293 nan 8.190 nan 0.000 0.447 135 A N 0.224 123.139 122.820 0.159 0.000 1.892 135 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 135 A C 2.415 180.065 177.584 0.110 0.000 1.188 135 A CA 2.547 54.664 52.037 0.133 0.000 0.631 135 A CB -0.920 18.121 19.000 0.069 0.000 0.822 135 A HN 0.604 nan 8.150 nan 0.000 0.447 136 A N -1.732 121.132 122.820 0.073 0.000 1.933 136 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 136 A C 2.160 179.745 177.584 0.002 0.000 1.175 136 A CA 1.730 53.787 52.037 0.034 0.000 0.628 136 A CB -0.886 18.130 19.000 0.027 0.000 0.814 136 A HN 0.761 nan 8.150 nan 0.000 0.444 137 H N -1.925 117.082 119.070 -0.104 0.000 2.357 137 H HA -0.123 4.433 4.556 -0.000 0.000 0.301 137 H C 1.468 176.585 175.328 -0.351 0.000 1.082 137 H CA 1.957 57.843 56.048 -0.269 0.000 1.342 137 H CB -0.026 29.480 29.762 -0.428 0.000 1.389 137 H HN 0.570 nan 8.280 nan 0.000 0.511 138 Y N 0.419 120.771 120.300 0.086 0.000 2.544 138 Y HA 0.036 4.586 4.550 -0.000 0.000 0.286 138 Y C 0.692 176.587 175.900 -0.009 0.000 1.141 138 Y CA 0.833 58.955 58.100 0.037 0.000 1.299 138 Y CB 0.115 38.620 38.460 0.074 0.000 1.030 138 Y HN 0.248 nan 8.280 nan 0.000 0.543 139 D N -0.208 120.239 120.400 0.078 0.000 2.775 139 D HA -0.142 4.498 4.640 -0.000 0.000 0.235 139 D C -0.878 175.465 176.300 0.073 0.000 1.120 139 D CA 0.672 54.694 54.000 0.038 0.000 0.708 139 D CB -1.039 39.755 40.800 -0.010 0.000 1.084 139 D HN 0.116 nan 8.370 nan 0.000 0.434 140 V N -2.941 117.034 119.914 0.100 0.000 2.667 140 V HA 0.882 5.002 4.120 -0.000 0.000 0.308 140 V C -2.274 173.857 176.094 0.061 0.000 1.048 140 V CA -2.034 60.323 62.300 0.095 0.000 0.928 140 V CB 1.832 33.721 31.823 0.109 0.000 1.004 140 V HN -0.066 nan 8.190 nan 0.000 0.444 141 P HA 0.346 nan 4.420 nan 0.000 0.266 141 P C -0.598 176.695 177.300 -0.012 0.000 1.195 141 P CA 0.316 63.429 63.100 0.021 0.000 0.768 141 P CB 0.497 32.210 31.700 0.022 0.000 0.838 142 I N 3.092 123.638 120.570 -0.040 0.000 2.545 142 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 142 I C -1.017 175.036 176.117 -0.106 0.000 1.040 142 I CA -1.236 60.029 61.300 -0.058 0.000 1.068 142 I CB 1.338 39.319 38.000 -0.033 0.000 1.251 142 I HN 0.139 nan 8.210 nan 0.000 0.424 143 I N 7.886 128.384 120.570 -0.120 0.000 2.312 143 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 143 I C -0.751 175.294 176.117 -0.119 0.000 1.008 143 I CA -0.389 60.819 61.300 -0.154 0.000 1.226 143 I CB 1.175 39.059 38.000 -0.193 0.000 1.371 143 I HN 0.360 nan 8.210 nan 0.000 0.468 144 L N 7.212 128.363 121.223 -0.120 0.000 2.264 144 L HA 0.489 4.829 4.340 -0.000 0.000 0.287 144 L C -0.036 176.774 176.870 -0.101 0.000 1.039 144 L CA -0.148 54.634 54.840 -0.097 0.000 0.829 144 L CB 0.862 42.863 42.059 -0.097 0.000 1.211 144 L HN 0.624 nan 8.230 nan 0.000 0.427 145 M N 3.329 122.849 119.600 -0.133 0.000 2.249 145 M HA 0.207 4.687 4.480 -0.000 0.000 0.351 145 M C 0.192 176.402 176.300 -0.149 0.000 1.180 145 M CA -0.494 54.704 55.300 -0.170 0.000 1.127 145 M CB 0.974 33.387 32.600 -0.311 0.000 1.546 145 M HN 0.559 nan 8.290 nan 0.000 0.461 146 H N 4.953 123.929 119.070 -0.157 0.000 3.046 146 H HA 0.101 4.657 4.556 -0.000 0.000 0.303 146 H C -1.388 173.821 175.328 -0.198 0.000 1.002 146 H CA 0.744 56.722 56.048 -0.116 0.000 1.460 146 H CB 0.411 30.140 29.762 -0.054 0.000 1.493 146 H HN 0.613 nan 8.280 nan 0.000 0.559 147 N N 3.579 121.820 118.700 -0.766 0.000 2.396 147 N HA 0.309 5.049 4.740 -0.000 0.000 0.275 147 N C -1.392 173.810 175.510 -0.513 0.000 1.218 147 N CA -0.690 51.894 53.050 -0.777 0.000 0.812 147 N CB 2.242 40.046 38.487 -1.139 0.000 1.592 147 N HN 0.840 nan 8.380 nan 0.000 0.480 148 R N -0.847 119.494 120.500 -0.266 0.000 2.752 148 R HA 0.421 4.761 4.340 -0.000 0.000 0.271 148 R C -0.739 175.658 176.300 0.161 0.000 1.026 148 R CA -0.720 55.412 56.100 0.054 0.000 0.901 148 R CB 0.367 30.657 30.300 -0.017 0.000 1.243 148 R HN 0.319 nan 8.270 nan 0.000 0.463 149 D N -0.040 120.471 120.400 0.186 0.000 2.319 149 D HA 0.047 4.687 4.640 -0.000 0.000 0.230 149 D C -0.650 175.688 176.300 0.064 0.000 1.094 149 D CA -0.067 54.031 54.000 0.163 0.000 0.856 149 D CB -0.517 40.341 40.800 0.097 0.000 0.915 149 D HN 0.620 nan 8.370 nan 0.000 0.517 150 N N -1.819 116.891 118.700 0.016 0.000 2.934 150 N HA 0.368 5.108 4.740 -0.000 0.000 0.253 150 N C -0.456 175.016 175.510 -0.062 0.000 1.466 150 N CA -0.895 52.138 53.050 -0.029 0.000 0.858 150 N CB 0.991 39.438 38.487 -0.067 0.000 1.459 150 N HN -0.142 nan 8.380 nan 0.000 0.532 151 M N -0.343 119.226 119.600 -0.051 0.000 2.596 151 M HA 0.276 4.756 4.480 -0.000 0.000 0.364 151 M C -0.969 175.316 176.300 -0.026 0.000 1.158 151 M CA -0.327 54.995 55.300 0.037 0.000 0.940 151 M CB -0.278 32.397 32.600 0.126 0.000 1.388 151 M HN 0.463 nan 8.290 nan 0.000 0.522 152 N N 0.896 119.466 118.700 -0.217 0.000 2.521 152 N HA 0.278 5.018 4.740 -0.000 0.000 0.236 152 N C -1.568 173.783 175.510 -0.265 0.000 1.067 152 N CA -0.115 52.851 53.050 -0.140 0.000 0.939 152 N CB 0.351 38.783 38.487 -0.092 0.000 1.201 152 N HN 0.133 nan 8.380 nan 0.000 0.511 153 Y N 0.584 120.900 120.300 0.027 0.000 2.341 153 Y HA 0.305 4.855 4.550 -0.000 0.000 0.337 153 Y C 1.530 177.442 175.900 0.019 0.000 1.014 153 Y CA -0.953 57.163 58.100 0.027 0.000 1.111 153 Y CB 1.520 39.993 38.460 0.021 0.000 1.194 153 Y HN 0.385 nan 8.280 nan 0.000 0.462 154 R N 1.849 122.438 120.500 0.149 0.000 2.073 154 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 154 R C -0.270 176.090 176.300 0.100 0.000 1.120 154 R CA 1.347 57.505 56.100 0.097 0.000 0.967 154 R CB 0.200 30.540 30.300 0.067 0.000 0.862 154 R HN 0.686 nan 8.270 nan 0.000 0.436 155 N N 0.358 119.132 118.700 0.123 0.000 2.599 155 N HA -0.010 4.730 4.740 -0.000 0.000 0.283 155 N C 0.254 175.807 175.510 0.071 0.000 1.160 155 N CA -0.185 52.909 53.050 0.074 0.000 0.869 155 N CB 1.397 39.914 38.487 0.050 0.000 1.448 155 N HN 0.110 nan 8.380 nan 0.000 0.535 156 L N 4.278 125.493 121.223 -0.014 0.000 1.963 156 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 156 L C 1.888 178.643 176.870 -0.191 0.000 1.076 156 L CA 2.088 56.784 54.840 -0.239 0.000 0.772 156 L CB -0.353 41.486 42.059 -0.366 0.000 0.892 156 L HN 0.609 nan 8.230 nan 0.000 0.435 157 M N -0.689 118.829 119.600 -0.136 0.000 2.108 157 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 157 M C 2.432 178.698 176.300 -0.057 0.000 1.066 157 M CA 1.967 57.201 55.300 -0.111 0.000 1.107 157 M CB -1.906 30.649 32.600 -0.075 0.000 1.356 157 M HN 0.521 nan 8.290 nan 0.000 0.406 158 A N 0.392 123.209 122.820 -0.006 0.000 1.877 158 A HA -0.179 4.140 4.320 -0.000 0.000 0.216 158 A C 1.899 179.519 177.584 0.061 0.000 1.186 158 A CA 1.935 53.993 52.037 0.036 0.000 0.620 158 A CB -0.762 18.265 19.000 0.046 0.000 0.822 158 A HN 0.417 nan 8.150 nan 0.000 0.443 159 D N -0.223 120.231 120.400 0.091 0.000 2.123 159 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 159 D C 2.017 178.383 176.300 0.109 0.000 0.992 159 D CA 1.613 55.710 54.000 0.162 0.000 0.833 159 D CB -0.405 40.607 40.800 0.352 0.000 0.954 159 D HN 0.517 nan 8.370 nan 0.000 0.455 160 M N -0.085 119.468 119.600 -0.079 0.000 2.117 160 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 160 M C 2.339 178.527 176.300 -0.186 0.000 1.065 160 M CA 1.042 56.072 55.300 -0.451 0.000 1.114 160 M CB -0.151 32.065 32.600 -0.640 0.000 1.361 160 M HN -0.038 nan 8.290 nan 0.000 0.408 161 I N 0.115 120.640 120.570 -0.076 0.000 2.226 161 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 161 I C 2.728 178.913 176.117 0.113 0.000 1.100 161 I CA 1.164 62.456 61.300 -0.013 0.000 1.374 161 I CB -0.514 37.507 38.000 0.035 0.000 1.057 161 I HN 0.256 nan 8.210 nan 0.000 0.413 162 A N 0.650 123.565 122.820 0.158 0.000 1.873 162 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 162 A C 1.998 179.700 177.584 0.197 0.000 1.193 162 A CA 2.323 54.483 52.037 0.204 0.000 0.629 162 A CB -0.735 18.353 19.000 0.147 0.000 0.826 162 A HN 0.364 nan 8.150 nan 0.000 0.447 163 D N -0.052 120.459 120.400 0.185 0.000 2.117 163 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 163 D C 1.960 178.376 176.300 0.193 0.000 0.987 163 D CA 1.102 55.240 54.000 0.231 0.000 0.829 163 D CB -0.403 40.648 40.800 0.418 0.000 0.961 163 D HN 0.457 nan 8.370 nan 0.000 0.460 164 L N -0.230 121.075 121.223 0.137 0.000 2.131 164 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 164 L C 2.416 179.279 176.870 -0.012 0.000 1.092 164 L CA 0.889 55.745 54.840 0.027 0.000 0.759 164 L CB -0.369 41.649 42.059 -0.068 0.000 0.903 164 L HN 0.042 nan 8.230 nan 0.000 0.435 165 Y N 0.388 120.733 120.300 0.076 0.000 2.242 165 Y HA -0.238 4.312 4.550 -0.000 0.000 0.291 165 Y C 2.457 178.390 175.900 0.055 0.000 1.137 165 Y CA 1.105 59.248 58.100 0.072 0.000 1.181 165 Y CB -0.398 38.107 38.460 0.075 0.000 0.989 165 Y HN 0.224 nan 8.280 nan 0.000 0.527 166 D N -0.966 119.566 120.400 0.220 0.000 2.149 166 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 166 D C 2.236 178.595 176.300 0.098 0.000 0.990 166 D CA 1.545 55.627 54.000 0.137 0.000 0.839 166 D CB -0.222 40.647 40.800 0.114 0.000 0.948 166 D HN 0.227 nan 8.370 nan 0.000 0.460 167 S N 0.293 116.042 115.700 0.080 0.000 2.355 167 S HA -0.045 4.425 4.470 -0.000 0.000 0.222 167 S C 2.215 176.822 174.600 0.012 0.000 1.031 167 S CA 0.343 58.565 58.200 0.037 0.000 0.993 167 S CB -0.078 63.129 63.200 0.012 0.000 0.859 167 S HN 0.255 nan 8.310 nan 0.000 0.453 168 I N 1.393 121.967 120.570 0.006 0.000 2.264 168 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 168 I C 2.452 178.601 176.117 0.054 0.000 1.111 168 I CA 1.167 62.458 61.300 -0.016 0.000 1.382 168 I CB -0.209 37.809 38.000 0.030 0.000 1.060 168 I HN 0.171 nan 8.210 nan 0.000 0.418 169 K N 1.628 122.085 120.400 0.096 0.000 2.062 169 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 169 K C 1.840 178.471 176.600 0.051 0.000 1.051 169 K CA 1.464 57.801 56.287 0.083 0.000 0.941 169 K CB -0.310 32.242 32.500 0.087 0.000 0.719 169 K HN 0.221 nan 8.250 nan 0.000 0.440 170 I N 0.649 121.244 120.570 0.042 0.000 2.163 170 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 170 I C 2.313 178.443 176.117 0.021 0.000 1.085 170 I CA 1.343 62.660 61.300 0.029 0.000 1.347 170 I CB -0.500 37.517 38.000 0.028 0.000 1.044 170 I HN 0.238 nan 8.210 nan 0.000 0.408 171 A N 0.944 123.771 122.820 0.011 0.000 1.865 171 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 171 A C 2.320 179.911 177.584 0.012 0.000 1.191 171 A CA 2.016 54.054 52.037 0.000 0.000 0.623 171 A CB -0.536 18.443 19.000 -0.035 0.000 0.826 171 A HN 0.343 nan 8.150 nan 0.000 0.444 172 K N -0.699 119.715 120.400 0.023 0.000 2.155 172 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 172 K C 1.428 178.048 176.600 0.033 0.000 1.052 172 K CA 1.116 57.425 56.287 0.037 0.000 0.948 172 K CB -0.140 32.398 32.500 0.063 0.000 0.728 172 K HN 0.347 nan 8.250 nan 0.000 0.448 173 D N 0.591 121.010 120.400 0.031 0.000 2.178 173 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 173 D C 1.595 177.907 176.300 0.020 0.000 0.980 173 D CA 1.098 55.113 54.000 0.025 0.000 0.842 173 D CB 0.053 40.868 40.800 0.024 0.000 0.948 173 D HN 0.236 nan 8.370 nan 0.000 0.472 174 A N -0.990 121.842 122.820 0.020 0.000 2.081 174 A HA 0.441 4.761 4.320 -0.000 0.000 0.214 174 A C 1.752 179.347 177.584 0.019 0.000 1.158 174 A CA 1.310 53.358 52.037 0.019 0.000 0.724 174 A CB 0.366 19.378 19.000 0.020 0.000 0.826 174 A HN 0.271 nan 8.150 nan 0.000 0.463 175 G N -1.929 106.882 108.800 0.019 0.000 2.321 175 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.174 175 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.174 175 G C -0.032 174.877 174.900 0.015 0.000 1.008 175 G CA -0.106 45.003 45.100 0.016 0.000 0.739 175 G HN 0.581 nan 8.290 nan 0.000 0.502 176 V N 2.699 122.623 119.914 0.017 0.000 2.485 176 V HA 0.232 4.352 4.120 -0.000 0.000 0.287 176 V C 1.342 177.448 176.094 0.020 0.000 1.022 176 V CA -0.026 62.282 62.300 0.013 0.000 1.067 176 V CB 0.385 32.209 31.823 0.001 0.000 0.967 176 V HN 0.372 nan 8.190 nan 0.000 0.479 177 R N 3.433 123.942 120.500 0.016 0.000 2.623 177 R HA 0.048 4.388 4.340 -0.000 0.000 0.271 177 R C 0.910 177.233 176.300 0.038 0.000 1.043 177 R CA -0.446 55.666 56.100 0.020 0.000 1.083 177 R CB 0.433 30.729 30.300 -0.005 0.000 0.974 177 R HN 0.672 nan 8.270 nan 0.000 0.436 178 D N 2.568 123.015 120.400 0.078 0.000 2.158 178 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 178 D C 1.115 177.495 176.300 0.134 0.000 0.995 178 D CA 1.671 55.797 54.000 0.211 0.000 0.846 178 D CB 0.210 41.143 40.800 0.221 0.000 0.941 178 D HN 0.541 nan 8.370 nan 0.000 0.456 179 E N 0.333 120.465 120.200 -0.114 0.000 2.333 179 E HA -0.093 4.257 4.350 -0.000 0.000 0.198 179 E C 0.861 177.478 176.600 0.028 0.000 1.007 179 E CA 0.557 56.765 56.400 -0.320 0.000 0.845 179 E CB -0.268 29.119 29.700 -0.522 0.000 0.766 179 E HN 0.364 nan 8.360 nan 0.000 0.507 180 N N -0.269 118.452 118.700 0.034 0.000 2.251 180 N HA 0.205 4.945 4.740 -0.000 0.000 0.217 180 N C -0.639 174.876 175.510 0.009 0.000 1.124 180 N CA -0.158 52.918 53.050 0.042 0.000 0.843 180 N CB 0.624 39.126 38.487 0.025 0.000 1.024 180 N HN 0.039 nan 8.380 nan 0.000 0.501 181 I N 1.410 121.986 120.570 0.010 0.000 2.377 181 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 181 I C -0.532 175.537 176.117 -0.080 0.000 0.987 181 I CA -0.598 60.620 61.300 -0.138 0.000 1.185 181 I CB 1.519 39.239 38.000 -0.467 0.000 1.341 181 I HN -0.156 nan 8.210 nan 0.000 0.455 182 I N 6.502 126.992 120.570 -0.133 0.000 2.647 182 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 182 I C -0.769 175.275 176.117 -0.120 0.000 1.078 182 I CA -0.608 60.630 61.300 -0.103 0.000 1.048 182 I CB 2.228 40.094 38.000 -0.223 0.000 1.239 182 I HN 0.302 nan 8.210 nan 0.000 0.421 183 L N 4.045 125.239 121.223 -0.048 0.000 2.334 183 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 183 L C -1.039 175.812 176.870 -0.031 0.000 1.013 183 L CA -0.641 54.169 54.840 -0.050 0.000 0.816 183 L CB 1.912 43.965 42.059 -0.011 0.000 1.278 183 L HN 0.511 nan 8.230 nan 0.000 0.431 184 D N 2.393 122.768 120.400 -0.041 0.000 2.863 184 D HA 0.280 4.920 4.640 -0.000 0.000 0.245 184 D C -2.147 174.152 176.300 -0.002 0.000 1.211 184 D CA -1.764 52.219 54.000 -0.027 0.000 0.888 184 D CB 3.090 43.849 40.800 -0.069 0.000 1.483 184 D HN 0.141 nan 8.370 nan 0.000 0.533 185 P HA 0.066 nan 4.420 nan 0.000 0.230 185 P C 0.772 178.113 177.300 0.068 0.000 1.158 185 P CA 0.762 63.869 63.100 0.011 0.000 0.769 185 P CB 0.124 31.814 31.700 -0.017 0.000 0.807 186 G N 0.871 109.707 108.800 0.060 0.000 2.314 186 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.292 186 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.292 186 G C 0.104 175.126 174.900 0.204 0.000 1.059 186 G CA -0.509 44.659 45.100 0.115 0.000 0.982 186 G HN 0.234 nan 8.290 nan 0.000 0.505 187 I N 0.147 120.772 120.570 0.091 0.000 2.668 187 I HA 0.297 4.467 4.170 -0.000 0.000 0.285 187 I C 1.757 177.839 176.117 -0.058 0.000 1.168 187 I CA 1.995 63.250 61.300 -0.076 0.000 1.424 187 I CB -0.005 37.903 38.000 -0.154 0.000 1.377 187 I HN 1.315 nan 8.210 nan 0.000 0.560 188 G N 5.827 114.499 108.800 -0.214 0.000 2.157 188 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 188 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 188 G C -0.114 174.496 174.900 -0.483 0.000 0.979 188 G CA -0.402 44.525 45.100 -0.287 0.000 0.650 188 G HN 0.447 nan 8.290 nan 0.000 0.529 189 F N -0.164 119.723 119.950 -0.104 0.000 2.507 189 F HA 0.641 5.168 4.527 -0.000 0.000 0.325 189 F C 1.005 176.754 175.800 -0.085 0.000 1.116 189 F CA -0.158 57.764 58.000 -0.130 0.000 0.930 189 F CB 2.107 40.967 39.000 -0.232 0.000 1.146 189 F HN 0.914 nan 8.300 nan 0.000 0.447 190 A N 2.307 125.189 122.820 0.103 0.000 2.748 190 A HA -0.258 4.062 4.320 -0.000 0.000 0.297 190 A C -0.225 177.482 177.584 0.205 0.000 1.508 190 A CA 1.142 53.254 52.037 0.124 0.000 0.799 190 A CB -2.177 16.884 19.000 0.101 0.000 1.011 190 A HN 0.700 nan 8.150 nan 0.000 0.500 191 K N -0.196 120.261 120.400 0.095 0.000 2.464 191 K HA 0.557 4.877 4.320 -0.000 0.000 0.253 191 K C 0.395 176.987 176.600 -0.012 0.000 0.933 191 K CA -0.137 56.181 56.287 0.050 0.000 0.801 191 K CB 1.727 34.190 32.500 -0.063 0.000 1.271 191 K HN 0.524 nan 8.250 nan 0.000 0.430 192 T N -1.036 113.514 114.554 -0.008 0.000 2.802 192 T HA 0.094 4.444 4.350 -0.000 0.000 0.305 192 T C -1.781 172.860 174.700 -0.097 0.000 1.053 192 T CA -1.137 60.934 62.100 -0.048 0.000 1.058 192 T CB 0.417 69.267 68.868 -0.029 0.000 0.988 192 T HN 0.201 nan 8.240 nan 0.000 0.539 193 P HA -0.099 nan 4.420 nan 0.000 0.216 193 P C 1.645 178.910 177.300 -0.059 0.000 1.153 193 P CA 0.970 63.987 63.100 -0.139 0.000 0.858 193 P CB 0.052 31.456 31.700 -0.494 0.000 0.789 194 E N -0.343 119.819 120.200 -0.064 0.000 2.150 194 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 194 E C 2.076 178.646 176.600 -0.050 0.000 0.985 194 E CA 1.119 57.509 56.400 -0.017 0.000 0.814 194 E CB -0.451 29.247 29.700 -0.002 0.000 0.752 194 E HN 0.462 nan 8.360 nan 0.000 0.466 195 Q N 0.224 119.973 119.800 -0.085 0.000 2.123 195 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 195 Q C 1.911 177.796 176.000 -0.191 0.000 0.966 195 Q CA 0.686 56.405 55.803 -0.140 0.000 0.845 195 Q CB -0.022 28.622 28.738 -0.158 0.000 0.907 195 Q HN 0.204 nan 8.270 nan 0.000 0.439 196 N N 0.736 119.297 118.700 -0.231 0.000 2.166 196 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 196 N C 1.826 177.140 175.510 -0.326 0.000 1.019 196 N CA 1.028 53.827 53.050 -0.418 0.000 0.856 196 N CB -0.119 37.900 38.487 -0.780 0.000 0.993 196 N HN 0.246 nan 8.380 nan 0.000 0.426 197 L N 1.035 122.187 121.223 -0.118 0.000 2.056 197 L HA -0.100 4.239 4.340 -0.000 0.000 0.207 197 L C 2.446 179.306 176.870 -0.017 0.000 1.078 197 L CA 1.016 55.872 54.840 0.026 0.000 0.749 197 L CB -0.374 41.744 42.059 0.099 0.000 0.901 197 L HN 0.211 nan 8.230 nan 0.000 0.433 198 E N 0.428 120.595 120.200 -0.054 0.000 2.110 198 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 198 E C 2.197 178.746 176.600 -0.084 0.000 0.988 198 E CA 1.162 57.525 56.400 -0.061 0.000 0.804 198 E CB 0.050 29.703 29.700 -0.078 0.000 0.745 198 E HN 0.453 nan 8.360 nan 0.000 0.458 199 A N 0.721 123.463 122.820 -0.130 0.000 1.930 199 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 199 A C 2.124 179.656 177.584 -0.087 0.000 1.175 199 A CA 1.156 53.111 52.037 -0.136 0.000 0.627 199 A CB -0.304 18.585 19.000 -0.185 0.000 0.815 199 A HN 0.252 nan 8.150 nan 0.000 0.443 200 M N -0.720 118.837 119.600 -0.073 0.000 2.117 200 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 200 M C 2.176 178.481 176.300 0.008 0.000 1.065 200 M CA 1.726 57.021 55.300 -0.008 0.000 1.114 200 M CB -1.177 31.454 32.600 0.053 0.000 1.361 200 M HN 0.558 nan 8.290 nan 0.000 0.408 201 R N 0.315 120.815 120.500 0.002 0.000 2.120 201 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 201 R C 0.787 177.085 176.300 -0.003 0.000 1.123 201 R CA 1.213 57.316 56.100 0.006 0.000 0.975 201 R CB 0.076 30.378 30.300 0.003 0.000 0.866 201 R HN 0.395 nan 8.270 nan 0.000 0.446 202 N N 0.045 118.734 118.700 -0.019 0.000 2.235 202 N HA 0.037 4.777 4.740 -0.000 0.000 0.231 202 N C 0.850 176.348 175.510 -0.020 0.000 1.177 202 N CA -0.054 52.984 53.050 -0.021 0.000 0.874 202 N CB 0.675 39.141 38.487 -0.036 0.000 1.097 202 N HN 0.224 nan 8.380 nan 0.000 0.518 203 L N 1.473 122.689 121.223 -0.011 0.000 2.079 203 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 203 L C 2.565 179.441 176.870 0.009 0.000 1.081 203 L CA 1.378 56.216 54.840 -0.003 0.000 0.752 203 L CB -0.139 41.928 42.059 0.014 0.000 0.896 203 L HN 0.243 nan 8.230 nan 0.000 0.433 204 E N 0.208 120.416 120.200 0.013 0.000 2.331 204 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 204 E C 1.601 178.210 176.600 0.015 0.000 1.008 204 E CA 1.290 57.701 56.400 0.018 0.000 0.843 204 E CB -0.412 29.295 29.700 0.013 0.000 0.761 204 E HN 0.626 nan 8.360 nan 0.000 0.507 205 Q N 0.193 119.996 119.800 0.006 0.000 2.291 205 Q HA 0.056 4.396 4.340 -0.000 0.000 0.205 205 Q C 2.393 178.400 176.000 0.012 0.000 0.970 205 Q CA 0.726 56.532 55.803 0.006 0.000 0.876 205 Q CB -0.038 28.698 28.738 -0.004 0.000 0.935 205 Q HN 0.354 nan 8.270 nan 0.000 0.455 206 L N 0.742 121.971 121.223 0.010 0.000 2.217 206 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 206 L C 1.534 178.433 176.870 0.048 0.000 1.107 206 L CA 0.499 55.347 54.840 0.014 0.000 0.783 206 L CB -0.392 41.677 42.059 0.017 0.000 0.919 206 L HN 0.288 nan 8.230 nan 0.000 0.442 207 N N 0.266 119.001 118.700 0.058 0.000 2.364 207 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 207 N C 1.880 177.419 175.510 0.049 0.000 1.022 207 N CA 1.548 54.641 53.050 0.072 0.000 0.883 207 N CB -0.415 38.099 38.487 0.046 0.000 0.965 207 N HN 0.381 nan 8.380 nan 0.000 0.438 208 V N -1.002 118.936 119.914 0.041 0.000 2.759 208 V HA -0.070 4.050 4.120 -0.000 0.000 0.256 208 V C 1.882 178.021 176.094 0.075 0.000 1.080 208 V CA 1.116 63.444 62.300 0.047 0.000 1.101 208 V CB -0.834 31.024 31.823 0.058 0.000 0.698 208 V HN 0.167 nan 8.190 nan 0.000 0.477 209 L N 1.122 122.388 121.223 0.072 0.000 2.376 209 L HA 0.248 4.588 4.340 -0.000 0.000 0.219 209 L C 2.180 179.057 176.870 0.012 0.000 1.133 209 L CA 1.125 56.014 54.840 0.082 0.000 0.816 209 L CB -1.273 40.748 42.059 -0.062 0.000 0.933 209 L HN 0.650 nan 8.230 nan 0.000 0.449 210 G N -0.976 107.823 108.800 -0.001 0.000 2.176 210 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 210 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 210 G C -0.045 174.850 174.900 -0.008 0.000 0.979 210 G CA -0.193 44.855 45.100 -0.086 0.000 0.641 210 G HN 0.356 nan 8.290 nan 0.000 0.530 211 Y N 0.333 120.840 120.300 0.345 0.000 2.457 211 Y HA 0.567 5.117 4.550 -0.000 0.000 0.333 211 Y C -1.893 174.207 175.900 0.333 0.000 1.119 211 Y CA -2.543 55.759 58.100 0.337 0.000 1.143 211 Y CB 1.341 39.887 38.460 0.143 0.000 1.230 211 Y HN -0.069 nan 8.280 nan 0.000 0.469 212 P HA 0.007 nan 4.420 nan 0.000 0.267 212 P C -1.118 176.314 177.300 0.221 0.000 1.200 212 P CA 0.069 63.210 63.100 0.068 0.000 0.772 212 P CB 0.507 32.112 31.700 -0.158 0.000 0.855 213 V N 4.269 124.338 119.914 0.258 0.000 2.459 213 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 213 V C 0.082 176.331 176.094 0.258 0.000 1.029 213 V CA -0.649 61.772 62.300 0.201 0.000 0.874 213 V CB 1.514 33.436 31.823 0.164 0.000 0.985 213 V HN 0.404 nan 8.190 nan 0.000 0.438 214 L N 5.363 126.669 121.223 0.139 0.000 2.307 214 L HA 0.678 5.018 4.340 -0.000 0.000 0.284 214 L C -0.955 175.967 176.870 0.086 0.000 1.023 214 L CA -0.668 54.249 54.840 0.128 0.000 0.810 214 L CB 1.473 43.471 42.059 -0.101 0.000 1.231 214 L HN 0.622 nan 8.230 nan 0.000 0.423 215 L N 5.106 126.397 121.223 0.114 0.000 2.272 215 L HA 0.675 5.015 4.340 -0.000 0.000 0.289 215 L C 0.100 177.026 176.870 0.092 0.000 1.032 215 L CA 0.084 54.980 54.840 0.093 0.000 0.810 215 L CB 1.342 43.461 42.059 0.101 0.000 1.205 215 L HN 0.636 nan 8.230 nan 0.000 0.422 216 G N 1.923 110.779 108.800 0.092 0.000 2.955 216 G HA2 0.420 4.380 3.960 -0.000 0.000 0.336 216 G HA3 0.420 4.380 3.960 -0.000 0.000 0.336 216 G C 0.373 175.366 174.900 0.155 0.000 1.264 216 G CA 0.292 45.458 45.100 0.110 0.000 1.096 216 G HN 0.751 nan 8.290 nan 0.000 0.486 217 T N -1.910 112.749 114.554 0.175 0.000 3.003 217 T HA 0.242 4.592 4.350 -0.000 0.000 0.261 217 T C 1.257 176.094 174.700 0.228 0.000 1.003 217 T CA 0.004 62.265 62.100 0.268 0.000 0.917 217 T CB 0.346 69.412 68.868 0.329 0.000 1.084 217 T HN 0.356 nan 8.240 nan 0.000 0.522 218 S N 2.140 117.951 115.700 0.186 0.000 2.811 218 S HA 0.101 4.571 4.470 -0.000 0.000 0.325 218 S C 0.881 175.624 174.600 0.238 0.000 1.224 218 S CA 0.124 58.459 58.200 0.226 0.000 1.125 218 S CB -0.602 62.776 63.200 0.296 0.000 0.867 218 S HN 0.604 nan 8.310 nan 0.000 0.512 219 R N 1.029 121.585 120.500 0.094 0.000 3.994 219 R HA -0.159 4.181 4.340 -0.000 0.000 0.403 219 R C -0.024 176.272 176.300 -0.006 0.000 1.126 219 R CA 1.262 57.355 56.100 -0.011 0.000 1.143 219 R CB -1.588 28.637 30.300 -0.124 0.000 1.695 219 R HN 0.606 nan 8.270 nan 0.000 0.555 220 K N 0.355 120.788 120.400 0.056 0.000 2.397 220 K HA 0.018 4.338 4.320 -0.000 0.000 0.265 220 K C 1.270 177.899 176.600 0.049 0.000 0.982 220 K CA 0.583 56.930 56.287 0.099 0.000 0.931 220 K CB 0.619 33.278 32.500 0.264 0.000 0.943 220 K HN 0.004 nan 8.250 nan 0.000 0.501 221 S N 1.606 117.353 115.700 0.078 0.000 2.420 221 S HA -0.177 4.293 4.470 -0.000 0.000 0.237 221 S C 1.603 176.274 174.600 0.118 0.000 1.023 221 S CA 1.577 59.816 58.200 0.064 0.000 0.991 221 S CB -0.327 62.899 63.200 0.042 0.000 0.792 221 S HN 0.575 nan 8.310 nan 0.000 0.488 222 F N 0.018 119.965 119.950 -0.005 0.000 2.456 222 F HA 0.231 4.758 4.527 -0.000 0.000 0.298 222 F C 1.618 177.457 175.800 0.065 0.000 1.104 222 F CA 0.322 58.338 58.000 0.026 0.000 1.435 222 F CB -0.432 38.561 39.000 -0.012 0.000 1.078 222 F HN 0.158 nan 8.300 nan 0.000 0.546 223 I N 1.714 121.846 120.570 -0.730 0.000 2.202 223 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 223 I C 2.908 178.902 176.117 -0.206 0.000 1.091 223 I CA 1.559 62.537 61.300 -0.537 0.000 1.368 223 I CB -1.227 36.481 38.000 -0.487 0.000 1.058 223 I HN 0.352 nan 8.210 nan 0.000 0.410 224 G N -0.416 108.313 108.800 -0.119 0.000 2.450 224 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 224 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 224 G C 1.656 176.555 174.900 -0.003 0.000 1.130 224 G CA 0.828 45.898 45.100 -0.049 0.000 0.760 224 G HN 0.464 nan 8.290 nan 0.000 0.557 225 H N 0.043 119.086 119.070 -0.045 0.000 2.395 225 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 225 H C 2.487 177.806 175.328 -0.015 0.000 1.070 225 H CA 1.352 57.395 56.048 -0.009 0.000 1.356 225 H CB 0.207 29.990 29.762 0.035 0.000 1.401 225 H HN 0.199 nan 8.280 nan 0.000 0.524 226 V N 1.298 121.204 119.914 -0.015 0.000 2.283 226 V HA -0.209 3.911 4.120 -0.000 0.000 0.243 226 V C 2.799 178.829 176.094 -0.107 0.000 1.039 226 V CA 1.374 63.636 62.300 -0.063 0.000 1.016 226 V CB -0.422 31.392 31.823 -0.015 0.000 0.650 226 V HN 0.327 nan 8.190 nan 0.000 0.449 227 L N -0.325 120.841 121.223 -0.095 0.000 2.492 227 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 227 L C 0.908 177.730 176.870 -0.080 0.000 1.132 227 L CA 0.529 55.319 54.840 -0.083 0.000 0.850 227 L CB -0.364 41.646 42.059 -0.083 0.000 0.966 227 L HN 0.423 nan 8.230 nan 0.000 0.454 228 D N 1.213 121.559 120.400 -0.090 0.000 2.697 228 D HA -0.202 4.438 4.640 -0.000 0.000 0.238 228 D C -0.744 175.524 176.300 -0.054 0.000 1.152 228 D CA 0.755 54.711 54.000 -0.075 0.000 0.666 228 D CB -0.983 39.772 40.800 -0.076 0.000 1.037 228 D HN 0.150 nan 8.370 nan 0.000 0.423 229 L N 0.240 121.432 121.223 -0.052 0.000 2.422 229 L HA 0.589 4.929 4.340 -0.000 0.000 0.264 229 L C -1.979 174.864 176.870 -0.045 0.000 0.984 229 L CA -1.816 52.995 54.840 -0.048 0.000 0.819 229 L CB 2.407 44.433 42.059 -0.054 0.000 1.330 229 L HN -0.127 nan 8.230 nan 0.000 0.410 230 P HA 0.036 nan 4.420 nan 0.000 0.274 230 P C 0.899 178.168 177.300 -0.051 0.000 1.246 230 P CA -0.282 62.794 63.100 -0.039 0.000 0.795 230 P CB 1.399 33.078 31.700 -0.034 0.000 1.006 231 V N 1.027 120.908 119.914 -0.055 0.000 2.313 231 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 231 V C 2.167 178.208 176.094 -0.088 0.000 1.070 231 V CA 2.740 64.994 62.300 -0.076 0.000 1.057 231 V CB -1.047 30.726 31.823 -0.083 0.000 0.653 231 V HN 0.770 nan 8.190 nan 0.000 0.450 232 E N -0.899 119.257 120.200 -0.073 0.000 2.481 232 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 232 E C 1.082 177.649 176.600 -0.056 0.000 1.047 232 E CA 0.581 56.939 56.400 -0.069 0.000 0.867 232 E CB -0.171 29.494 29.700 -0.057 0.000 0.858 232 E HN 0.681 nan 8.360 nan 0.000 0.513 233 E N 1.157 121.325 120.200 -0.054 0.000 2.411 233 E HA 0.188 4.538 4.350 -0.000 0.000 0.204 233 E C 0.301 176.869 176.600 -0.054 0.000 1.059 233 E CA -0.108 56.263 56.400 -0.048 0.000 1.112 233 E CB 0.360 30.034 29.700 -0.043 0.000 1.168 233 E HN 0.259 nan 8.360 nan 0.000 0.445 234 R N 0.124 120.588 120.500 -0.061 0.000 2.577 234 R HA 0.271 4.611 4.340 -0.000 0.000 0.344 234 R C 1.834 178.101 176.300 -0.055 0.000 1.037 234 R CA -0.110 55.948 56.100 -0.070 0.000 1.102 234 R CB 0.382 30.630 30.300 -0.087 0.000 1.313 234 R HN 0.088 nan 8.270 nan 0.000 0.561 235 L N 0.914 122.114 121.223 -0.038 0.000 2.046 235 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 235 L C 1.348 178.206 176.870 -0.019 0.000 1.077 235 L CA 1.779 56.607 54.840 -0.019 0.000 0.747 235 L CB 0.216 42.268 42.059 -0.012 0.000 0.896 235 L HN 0.117 nan 8.230 nan 0.000 0.432 236 E N -0.215 119.968 120.200 -0.028 0.000 2.072 236 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 236 E C 2.033 178.610 176.600 -0.037 0.000 0.982 236 E CA 1.101 57.485 56.400 -0.026 0.000 0.803 236 E CB -0.618 29.067 29.700 -0.027 0.000 0.755 236 E HN 0.567 nan 8.360 nan 0.000 0.453 237 G N 0.083 108.846 108.800 -0.062 0.000 2.440 237 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 237 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 237 G C 1.670 176.514 174.900 -0.093 0.000 1.154 237 G CA 1.490 46.531 45.100 -0.098 0.000 0.767 237 G HN 0.248 nan 8.290 nan 0.000 0.552 238 T N 0.818 115.335 114.554 -0.062 0.000 2.777 238 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 238 T C 2.489 177.197 174.700 0.013 0.000 1.040 238 T CA 1.413 63.503 62.100 -0.017 0.000 1.141 238 T CB -0.479 68.401 68.868 0.020 0.000 0.868 238 T HN 0.361 nan 8.240 nan 0.000 0.444 239 G N 0.910 109.714 108.800 0.006 0.000 2.422 239 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.218 239 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.218 239 G C 1.791 176.702 174.900 0.018 0.000 1.140 239 G CA 0.855 45.965 45.100 0.016 0.000 0.775 239 G HN 0.565 nan 8.290 nan 0.000 0.545 240 A N 1.011 123.835 122.820 0.007 0.000 1.877 240 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 240 A C 2.689 180.296 177.584 0.038 0.000 1.186 240 A CA 2.816 54.861 52.037 0.014 0.000 0.620 240 A CB -1.180 17.819 19.000 -0.001 0.000 0.822 240 A HN 0.530 nan 8.150 nan 0.000 0.443 241 T N -2.458 112.126 114.554 0.050 0.000 2.708 241 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 241 T C 1.717 176.474 174.700 0.094 0.000 1.037 241 T CA 1.591 63.755 62.100 0.106 0.000 1.146 241 T CB -0.975 67.997 68.868 0.173 0.000 0.865 241 T HN 0.064 nan 8.240 nan 0.000 0.435 242 V N 1.133 121.094 119.914 0.077 0.000 2.332 242 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 242 V C 3.198 179.326 176.094 0.055 0.000 1.055 242 V CA 1.834 64.175 62.300 0.069 0.000 1.038 242 V CB -1.035 30.823 31.823 0.059 0.000 0.651 242 V HN 0.696 nan 8.190 nan 0.000 0.450 243 C N -0.858 118.469 119.300 0.045 0.000 2.429 243 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 243 C C 2.617 177.631 174.990 0.039 0.000 1.262 243 C CA 1.036 60.076 59.018 0.036 0.000 1.733 243 C CB -0.980 26.776 27.740 0.027 0.000 2.010 243 C HN 0.594 nan 8.230 nan 0.000 0.483 244 L N 1.738 122.988 121.223 0.046 0.000 2.056 244 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 244 L C 2.445 179.345 176.870 0.049 0.000 1.078 244 L CA 2.384 57.252 54.840 0.046 0.000 0.749 244 L CB -1.378 40.714 42.059 0.055 0.000 0.901 244 L HN 0.333 nan 8.230 nan 0.000 0.433 245 G N -0.467 108.369 108.800 0.060 0.000 2.422 245 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 245 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 245 G C 1.634 176.568 174.900 0.058 0.000 1.146 245 G CA 1.144 46.282 45.100 0.063 0.000 0.769 245 G HN 0.476 nan 8.290 nan 0.000 0.547 246 I N -0.003 120.598 120.570 0.051 0.000 2.353 246 I HA -0.059 4.111 4.170 -0.000 0.000 0.248 246 I C 2.649 178.787 176.117 0.034 0.000 1.119 246 I CA 0.818 62.143 61.300 0.042 0.000 1.417 246 I CB -0.093 37.926 38.000 0.033 0.000 1.078 246 I HN 0.135 nan 8.210 nan 0.000 0.421 247 E N 1.765 121.984 120.200 0.031 0.000 2.204 247 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 247 E C 1.614 178.229 176.600 0.024 0.000 0.989 247 E CA 1.085 57.499 56.400 0.024 0.000 0.824 247 E CB 0.144 29.857 29.700 0.021 0.000 0.756 247 E HN 0.439 nan 8.360 nan 0.000 0.477 248 K N -0.984 119.435 120.400 0.032 0.000 2.444 248 K HA 0.072 4.392 4.320 -0.000 0.000 0.193 248 K C 0.836 177.461 176.600 0.042 0.000 1.024 248 K CA 0.489 56.795 56.287 0.032 0.000 1.077 248 K CB 0.502 33.022 32.500 0.032 0.000 0.833 248 K HN 0.233 nan 8.250 nan 0.000 0.517 249 G N 1.751 110.581 108.800 0.050 0.000 2.163 249 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.213 249 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.213 249 G C 0.377 175.344 174.900 0.112 0.000 0.991 249 G CA -0.153 44.990 45.100 0.071 0.000 0.653 249 G HN 0.412 nan 8.290 nan 0.000 0.518 250 C N -0.222 119.138 119.300 0.100 0.000 2.652 250 C HA 0.790 5.250 4.460 -0.000 0.000 0.412 250 C C 1.485 176.529 174.990 0.091 0.000 1.294 250 C CA 0.132 59.225 59.018 0.126 0.000 2.127 250 C CB 1.235 29.048 27.740 0.121 0.000 2.691 250 C HN 0.362 nan 8.230 nan 0.000 0.615 251 E N 0.438 120.692 120.200 0.090 0.000 2.364 251 E HA 0.301 4.651 4.350 -0.000 0.000 0.196 251 E C -0.364 175.960 176.600 -0.460 0.000 0.990 251 E CA 0.637 56.928 56.400 -0.181 0.000 0.886 251 E CB 0.112 29.631 29.700 -0.302 0.000 0.866 251 E HN 0.751 nan 8.360 nan 0.000 0.493 252 F N -0.543 119.403 119.950 -0.007 0.000 2.588 252 F HA 0.470 4.997 4.527 -0.000 0.000 0.310 252 F C -0.519 175.291 175.800 0.016 0.000 1.082 252 F CA -1.758 56.241 58.000 -0.003 0.000 0.929 252 F CB 1.603 40.592 39.000 -0.018 0.000 1.254 252 F HN -0.333 nan 8.300 nan 0.000 0.455 253 V N 0.010 120.050 119.914 0.209 0.000 2.588 253 V HA 0.663 4.783 4.120 -0.000 0.000 0.304 253 V C -0.709 175.452 176.094 0.112 0.000 1.042 253 V CA -0.992 61.391 62.300 0.139 0.000 0.877 253 V CB 1.755 33.637 31.823 0.099 0.000 0.996 253 V HN 0.891 nan 8.190 nan 0.000 0.425 254 R N 3.568 124.114 120.500 0.076 0.000 2.207 254 R HA 0.756 5.096 4.340 -0.000 0.000 0.334 254 R C -0.812 175.486 176.300 -0.003 0.000 1.013 254 R CA -0.242 55.873 56.100 0.024 0.000 0.858 254 R CB 1.445 31.747 30.300 0.003 0.000 1.094 254 R HN 1.101 nan 8.270 nan 0.000 0.457 255 V N 1.167 121.060 119.914 -0.034 0.000 3.007 255 V HA 0.396 4.516 4.120 -0.000 0.000 0.311 255 V C -0.131 175.917 176.094 -0.076 0.000 1.120 255 V CA -0.729 61.559 62.300 -0.020 0.000 0.980 255 V CB 2.017 33.864 31.823 0.039 0.000 1.033 255 V HN 0.870 nan 8.190 nan 0.000 0.429 256 H N 0.139 119.236 119.070 0.045 0.000 2.399 256 H HA 0.238 4.794 4.556 -0.000 0.000 0.300 256 H C 0.292 175.653 175.328 0.054 0.000 1.048 256 H CA 1.534 57.618 56.048 0.059 0.000 1.370 256 H CB 0.384 30.179 29.762 0.055 0.000 1.428 256 H HN 0.717 nan 8.280 nan 0.000 0.534 257 D N 1.516 122.019 120.400 0.170 0.000 2.563 257 D HA 0.036 4.676 4.640 -0.000 0.000 0.222 257 D C 0.896 177.228 176.300 0.053 0.000 1.145 257 D CA 0.045 54.104 54.000 0.098 0.000 1.001 257 D CB 1.427 42.270 40.800 0.072 0.000 1.049 257 D HN 0.121 nan 8.370 nan 0.000 0.515 258 V N 1.979 121.913 119.914 0.032 0.000 2.287 258 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 258 V C 2.613 178.698 176.094 -0.014 0.000 1.053 258 V CA 1.723 64.017 62.300 -0.011 0.000 1.027 258 V CB -0.335 31.456 31.823 -0.054 0.000 0.646 258 V HN 0.432 nan 8.190 nan 0.000 0.447 259 K N 0.236 120.632 120.400 -0.006 0.000 2.009 259 K HA -0.279 4.041 4.320 -0.000 0.000 0.210 259 K C 2.056 178.655 176.600 -0.001 0.000 1.049 259 K CA 2.299 58.581 56.287 -0.009 0.000 0.929 259 K CB -0.151 32.348 32.500 -0.001 0.000 0.714 259 K HN 0.491 nan 8.250 nan 0.000 0.440 260 E N -0.119 120.086 120.200 0.009 0.000 2.107 260 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 260 E C 1.953 178.561 176.600 0.013 0.000 0.982 260 E CA 1.178 57.584 56.400 0.010 0.000 0.809 260 E CB 0.048 29.756 29.700 0.014 0.000 0.756 260 E HN 0.299 nan 8.360 nan 0.000 0.459 261 M N -0.082 119.529 119.600 0.017 0.000 2.349 261 M HA 0.055 4.535 4.480 -0.000 0.000 0.266 261 M C 2.011 178.323 176.300 0.020 0.000 1.076 261 M CA 0.974 56.288 55.300 0.024 0.000 1.126 261 M CB -0.510 32.111 32.600 0.034 0.000 1.392 261 M HN -0.032 nan 8.290 nan 0.000 0.440 262 S N 0.385 116.089 115.700 0.007 0.000 2.383 262 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 262 S C 2.015 176.622 174.600 0.012 0.000 1.026 262 S CA 0.951 59.154 58.200 0.004 0.000 0.981 262 S CB -0.095 63.087 63.200 -0.030 0.000 0.818 262 S HN 0.444 nan 8.310 nan 0.000 0.472 263 R N 0.609 121.113 120.500 0.007 0.000 2.066 263 R HA 0.093 4.433 4.340 -0.000 0.000 0.232 263 R C 2.453 178.760 176.300 0.012 0.000 1.131 263 R CA 1.259 57.364 56.100 0.008 0.000 0.955 263 R CB -0.287 30.016 30.300 0.005 0.000 0.851 263 R HN 0.370 nan 8.270 nan 0.000 0.432 264 M N -0.119 119.489 119.600 0.014 0.000 2.086 264 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 264 M C 2.494 178.806 176.300 0.020 0.000 1.067 264 M CA 1.747 57.056 55.300 0.016 0.000 1.116 264 M CB -0.274 32.337 32.600 0.018 0.000 1.348 264 M HN 0.267 nan 8.290 nan 0.000 0.407 265 A N 0.243 123.077 122.820 0.025 0.000 1.908 265 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 265 A C 2.094 179.692 177.584 0.022 0.000 1.181 265 A CA 2.091 54.145 52.037 0.028 0.000 0.627 265 A CB -0.688 18.336 19.000 0.039 0.000 0.818 265 A HN 0.471 nan 8.150 nan 0.000 0.445 266 K N -1.485 118.929 120.400 0.024 0.000 2.097 266 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 266 K C 2.006 178.613 176.600 0.012 0.000 1.049 266 K CA 1.826 58.125 56.287 0.019 0.000 0.933 266 K CB -0.209 32.304 32.500 0.021 0.000 0.717 266 K HN 0.382 nan 8.250 nan 0.000 0.442 267 M N 0.325 119.932 119.600 0.011 0.000 2.156 267 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 267 M C 1.776 178.081 176.300 0.008 0.000 1.067 267 M CA 1.353 56.658 55.300 0.008 0.000 1.131 267 M CB -0.092 32.513 32.600 0.008 0.000 1.368 267 M HN 0.124 nan 8.290 nan 0.000 0.416 268 M N 0.513 120.119 119.600 0.010 0.000 2.115 268 M HA -0.252 4.228 4.480 -0.000 0.000 0.258 268 M C 1.777 178.080 176.300 0.006 0.000 1.071 268 M CA 1.968 57.274 55.300 0.010 0.000 1.100 268 M CB -1.915 30.695 32.600 0.015 0.000 1.292 268 M HN 0.230 nan 8.290 nan 0.000 0.415 269 D N 0.519 120.922 120.400 0.005 0.000 2.191 269 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 269 D C 1.901 178.199 176.300 -0.002 0.000 1.007 269 D CA 2.156 56.155 54.000 -0.002 0.000 0.865 269 D CB -0.484 40.312 40.800 -0.007 0.000 0.929 269 D HN 0.459 nan 8.370 nan 0.000 0.447 270 A N 0.126 122.946 122.820 -0.000 0.000 1.930 270 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 270 A C 2.308 179.892 177.584 -0.001 0.000 1.175 270 A CA 1.403 53.439 52.037 -0.001 0.000 0.627 270 A CB -0.432 18.568 19.000 0.001 0.000 0.815 270 A HN 0.174 nan 8.150 nan 0.000 0.443 271 M N -0.363 119.238 119.600 0.001 0.000 2.123 271 M HA 0.005 4.485 4.480 -0.000 0.000 0.263 271 M C 2.183 178.483 176.300 -0.001 0.000 1.069 271 M CA 1.673 56.974 55.300 0.001 0.000 1.133 271 M CB -0.496 32.106 32.600 0.003 0.000 1.356 271 M HN 0.652 nan 8.290 nan 0.000 0.415 272 I N -1.907 118.663 120.570 0.000 0.000 3.111 272 I HA 0.200 4.370 4.170 -0.000 0.000 0.272 272 I C 0.876 176.989 176.117 -0.006 0.000 1.268 272 I CA 0.828 62.127 61.300 -0.002 0.000 1.467 272 I CB -0.618 37.383 38.000 0.001 0.000 1.087 272 I HN 0.472 nan 8.210 nan 0.000 0.467 273 G N 2.354 111.151 108.800 -0.006 0.000 2.255 273 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.239 273 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.239 273 G C 0.091 174.984 174.900 -0.011 0.000 1.083 273 G CA 0.254 45.349 45.100 -0.009 0.000 0.826 273 G HN 0.601 nan 8.290 nan 0.000 0.493 274 K N 0.000 120.394 120.400 -0.011 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 274 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543