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 3dhg_1_B DATA FIRST_RESID 3 DATA SEQUENCE FESKKPMRTW SHLAEMRKKP SEYDIVSRKL HYSTNNPDSP WELSPDSPMN DATA SEQUENCE LWYKQYRNAS PLKHDNWDAF TDPDQLVYRT YNLMQDGQES YVQSLFDQFN DATA SEQUENCE EREHDQMVRE GWEHTMARCY SPLRYLFHCL QMSSAYVQQM APASTISNCC DATA SEQUENCE ILQTADSLRW LTHTAYRTHE LSLTYPDAGL GEHERELWEK EPGWQGLREL DATA SEQUENCE MEKQLTAFDW GEAFVSLNLV VKPMIVESIF KPLQQQAWEN NDTLLPLLID DATA SEQUENCE SQLKDAERHS RWSKALVKHA LENPDNHAVI EGWIEKWRPL ADRAAEAYLS DATA SEQUENCE MLSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.803 175.800 0.005 0.000 0.967 3 F CA 0.000 58.003 58.000 0.005 0.000 1.383 3 F CB 0.000 39.003 39.000 0.005 0.000 1.145 4 E N 0.508 120.830 120.200 0.204 0.000 2.264 4 E HA 0.635 4.941 4.350 -0.073 0.000 0.260 4 E C -1.037 175.626 176.600 0.105 0.000 0.961 4 E CA -1.044 55.426 56.400 0.117 0.000 0.834 4 E CB 2.163 31.904 29.700 0.070 0.000 1.230 4 E HN 0.363 nan 8.360 nan 0.000 0.412 5 S N 0.202 115.942 115.700 0.066 0.000 2.548 5 S HA 0.243 4.669 4.470 -0.073 0.000 0.277 5 S C -0.765 173.861 174.600 0.043 0.000 1.315 5 S CA -0.400 57.828 58.200 0.046 0.000 1.050 5 S CB 0.094 63.313 63.200 0.032 0.000 0.918 5 S HN 0.421 nan 8.310 nan 0.000 0.497 6 K N 2.841 123.263 120.400 0.038 0.000 2.469 6 K HA 0.379 4.655 4.320 -0.073 0.000 0.254 6 K C -0.850 175.764 176.600 0.023 0.000 0.939 6 K CA -0.950 55.357 56.287 0.033 0.000 0.812 6 K CB 1.932 34.459 32.500 0.044 0.000 1.301 6 K HN 0.526 nan 8.250 nan 0.000 0.433 7 K N 1.600 122.011 120.400 0.018 0.000 2.138 7 K HA 0.269 4.545 4.320 -0.073 0.000 0.251 7 K C -2.231 174.376 176.600 0.011 0.000 1.015 7 K CA -1.582 54.712 56.287 0.011 0.000 0.917 7 K CB 0.093 32.597 32.500 0.007 0.000 1.021 7 K HN 0.336 nan 8.250 nan 0.000 0.485 8 P HA 0.028 nan 4.420 nan 0.000 0.269 8 P C -0.673 176.626 177.300 -0.001 0.000 1.209 8 P CA 0.324 63.427 63.100 0.005 0.000 0.776 8 P CB 0.484 32.182 31.700 -0.003 0.000 0.876 9 M N 1.753 121.354 119.600 0.002 0.000 2.342 9 M HA 0.299 4.735 4.480 -0.073 0.000 0.332 9 M C 1.501 177.775 176.300 -0.044 0.000 1.166 9 M CA -0.237 55.057 55.300 -0.010 0.000 1.086 9 M CB 1.221 33.827 32.600 0.011 0.000 1.541 9 M HN 0.247 nan 8.290 nan 0.000 0.462 10 R N -0.473 119.989 120.500 -0.063 0.000 2.276 10 R HA 0.056 4.353 4.340 -0.073 0.000 0.203 10 R C 0.669 176.868 176.300 -0.168 0.000 1.017 10 R CA 0.639 56.680 56.100 -0.098 0.000 1.010 10 R CB 0.058 30.309 30.300 -0.083 0.000 0.900 10 R HN 0.727 nan 8.270 nan 0.000 0.469 11 T N -1.808 112.639 114.554 -0.179 0.000 2.671 11 T HA 0.235 4.541 4.350 -0.073 0.000 0.300 11 T C -1.470 173.114 174.700 -0.193 0.000 1.238 11 T CA -0.857 61.049 62.100 -0.324 0.000 1.020 11 T CB 0.330 69.015 68.868 -0.304 0.000 1.503 11 T HN 0.230 nan 8.240 nan 0.000 0.497 12 W N 2.070 123.319 121.300 -0.084 0.000 2.293 12 W HA 0.185 4.803 4.660 -0.070 0.000 0.342 12 W C 2.100 178.567 176.519 -0.087 0.000 1.274 12 W CA -0.034 57.274 57.345 -0.062 0.000 1.290 12 W CB 0.226 29.667 29.460 -0.032 0.000 1.176 12 W HN 0.856 nan 8.180 nan 0.000 0.570 13 S N 0.686 116.553 115.700 0.279 0.000 2.387 13 S HA -0.389 4.037 4.470 -0.073 0.000 0.230 13 S C 1.438 176.127 174.600 0.148 0.000 1.035 13 S CA 1.898 60.198 58.200 0.166 0.000 1.014 13 S CB -0.920 62.375 63.200 0.158 0.000 0.836 13 S HN 0.774 nan 8.310 nan 0.000 0.466 14 H N 0.640 119.794 119.070 0.140 0.000 2.524 14 H HA 0.295 4.808 4.556 -0.072 0.000 0.282 14 H C 1.601 176.991 175.328 0.102 0.000 1.016 14 H CA 1.119 57.227 56.048 0.100 0.000 1.270 14 H CB -0.295 29.510 29.762 0.072 0.000 1.394 14 H HN 0.414 nan 8.280 nan 0.000 0.568 15 L N -0.307 120.721 121.223 -0.326 0.000 2.638 15 L HA 0.408 4.704 4.340 -0.073 0.000 0.232 15 L C 2.470 179.285 176.870 -0.093 0.000 1.099 15 L CA 0.415 55.119 54.840 -0.226 0.000 0.883 15 L CB 0.064 41.939 42.059 -0.306 0.000 1.136 15 L HN 0.445 nan 8.230 nan 0.000 0.492 16 A N 0.173 122.960 122.820 -0.056 0.000 1.969 16 A HA -0.190 4.086 4.320 -0.073 0.000 0.218 16 A C 2.086 179.661 177.584 -0.016 0.000 1.169 16 A CA 1.490 53.506 52.037 -0.034 0.000 0.635 16 A CB -0.169 18.825 19.000 -0.010 0.000 0.810 16 A HN 0.274 nan 8.150 nan 0.000 0.445 17 E N 0.020 120.221 120.200 0.001 0.000 2.072 17 E HA -0.162 4.144 4.350 -0.073 0.000 0.191 17 E C 2.183 178.785 176.600 0.004 0.000 0.985 17 E CA 1.898 58.303 56.400 0.009 0.000 0.801 17 E CB -0.321 29.392 29.700 0.022 0.000 0.750 17 E HN 0.821 nan 8.360 nan 0.000 0.452 18 M N -1.503 118.099 119.600 0.002 0.000 2.476 18 M HA 0.234 4.670 4.480 -0.073 0.000 0.262 18 M C 0.118 176.413 176.300 -0.007 0.000 1.111 18 M CA 0.797 56.100 55.300 0.004 0.000 1.127 18 M CB 0.518 33.126 32.600 0.014 0.000 1.376 18 M HN -0.264 nan 8.290 nan 0.000 0.465 19 R N 0.592 121.078 120.500 -0.023 0.000 2.564 19 R HA 0.393 4.689 4.340 -0.073 0.000 0.284 19 R C 0.067 176.340 176.300 -0.046 0.000 1.031 19 R CA -0.728 55.352 56.100 -0.033 0.000 0.904 19 R CB 1.905 32.181 30.300 -0.040 0.000 1.199 19 R HN -0.080 nan 8.270 nan 0.000 0.443 20 K N 1.295 121.670 120.400 -0.042 0.000 2.166 20 K HA 0.025 4.301 4.320 -0.073 0.000 0.201 20 K C 0.267 176.826 176.600 -0.068 0.000 1.052 20 K CA 0.960 57.217 56.287 -0.049 0.000 0.969 20 K CB 0.379 32.857 32.500 -0.036 0.000 0.761 20 K HN 0.328 nan 8.250 nan 0.000 0.459 21 K N 1.727 122.089 120.400 -0.063 0.000 2.756 21 K HA 0.237 4.513 4.320 -0.073 0.000 0.218 21 K C -2.783 173.779 176.600 -0.063 0.000 1.057 21 K CA -1.275 54.968 56.287 -0.075 0.000 1.056 21 K CB 1.307 33.772 32.500 -0.058 0.000 1.235 21 K HN -0.197 nan 8.250 nan 0.000 0.547 22 P HA 0.046 nan 4.420 nan 0.000 0.273 22 P C -0.449 176.835 177.300 -0.025 0.000 1.250 22 P CA -0.425 62.647 63.100 -0.047 0.000 0.793 22 P CB 0.709 32.368 31.700 -0.068 0.000 1.011 23 S N -0.931 114.781 115.700 0.020 0.000 2.593 23 S HA 0.035 4.461 4.470 -0.073 0.000 0.269 23 S C 1.290 175.925 174.600 0.059 0.000 1.334 23 S CA -0.371 57.857 58.200 0.046 0.000 1.015 23 S CB 0.565 63.816 63.200 0.086 0.000 0.912 23 S HN 0.634 nan 8.310 nan 0.000 0.541 24 E N 0.657 120.895 120.200 0.063 0.000 2.086 24 E HA -0.312 3.994 4.350 -0.073 0.000 0.200 24 E C 1.685 178.351 176.600 0.109 0.000 1.012 24 E CA 1.809 58.251 56.400 0.071 0.000 0.812 24 E CB -0.407 29.338 29.700 0.074 0.000 0.743 24 E HN 0.857 nan 8.360 nan 0.000 0.453 25 Y N 1.841 122.153 120.300 0.020 0.000 2.081 25 Y HA -0.299 4.207 4.550 -0.072 0.000 0.280 25 Y C 2.008 177.928 175.900 0.033 0.000 1.163 25 Y CA 2.407 60.518 58.100 0.019 0.000 1.135 25 Y CB -0.346 38.111 38.460 -0.005 0.000 0.970 25 Y HN 0.118 nan 8.280 nan 0.000 0.498 26 D N 0.214 120.659 120.400 0.074 0.000 2.117 26 D HA -0.198 4.398 4.640 -0.073 0.000 0.197 26 D C 2.334 178.667 176.300 0.055 0.000 0.987 26 D CA 1.926 55.931 54.000 0.009 0.000 0.829 26 D CB -0.374 40.480 40.800 0.089 0.000 0.961 26 D HN 0.488 nan 8.370 nan 0.000 0.460 27 I N 0.825 121.445 120.570 0.083 0.000 2.194 27 I HA -0.242 3.884 4.170 -0.073 0.000 0.246 27 I C 2.377 178.682 176.117 0.314 0.000 1.093 27 I CA 1.109 62.535 61.300 0.209 0.000 1.355 27 I CB -0.197 37.827 38.000 0.040 0.000 1.046 27 I HN -0.016 nan 8.210 nan 0.000 0.413 28 V N -4.433 115.539 119.914 0.098 0.000 3.650 28 V HA 0.203 4.279 4.120 -0.073 0.000 0.271 28 V C 1.476 177.519 176.094 -0.086 0.000 1.281 28 V CA 0.865 63.192 62.300 0.045 0.000 1.120 28 V CB 0.525 32.367 31.823 0.031 0.000 0.856 28 V HN 0.261 nan 8.190 nan 0.000 0.443 29 S N -0.292 115.281 115.700 -0.212 0.000 2.593 29 S HA 0.369 4.795 4.470 -0.073 0.000 0.235 29 S C 0.771 175.197 174.600 -0.290 0.000 1.059 29 S CA -0.293 57.691 58.200 -0.359 0.000 0.953 29 S CB 0.397 63.105 63.200 -0.820 0.000 0.897 29 S HN 0.559 nan 8.310 nan 0.000 0.507 30 R N 2.610 123.012 120.500 -0.164 0.000 2.297 30 R HA 0.445 4.741 4.340 -0.073 0.000 0.308 30 R C -0.334 175.893 176.300 -0.122 0.000 1.029 30 R CA -0.122 55.933 56.100 -0.075 0.000 0.929 30 R CB 0.181 30.555 30.300 0.124 0.000 1.046 30 R HN -0.102 nan 8.270 nan 0.000 0.461 31 K N 3.491 123.782 120.400 -0.183 0.000 3.393 31 K HA -0.146 4.130 4.320 -0.073 0.000 0.272 31 K C -0.819 175.616 176.600 -0.276 0.000 1.004 31 K CA 1.019 57.150 56.287 -0.260 0.000 0.764 31 K CB -1.519 30.729 32.500 -0.420 0.000 1.373 31 K HN 0.759 nan 8.250 nan 0.000 0.458 32 L N 0.084 121.160 121.223 -0.246 0.000 2.590 32 L HA 0.157 4.453 4.340 -0.073 0.000 0.227 32 L C 0.476 177.328 176.870 -0.030 0.000 1.099 32 L CA -0.481 54.264 54.840 -0.158 0.000 0.872 32 L CB 0.011 41.978 42.059 -0.153 0.000 1.088 32 L HN 0.244 nan 8.230 nan 0.000 0.479 33 H N 1.032 120.005 119.070 -0.163 0.000 3.118 33 H HA 0.042 4.556 4.556 -0.071 0.000 0.266 33 H C 0.696 175.857 175.328 -0.280 0.000 1.465 33 H CA -0.709 55.176 56.048 -0.273 0.000 1.460 33 H CB -0.254 29.348 29.762 -0.267 0.000 1.661 33 H HN 0.256 nan 8.280 nan 0.000 0.516 34 Y N 0.450 120.719 120.300 -0.052 0.000 2.497 34 Y HA -0.154 4.347 4.550 -0.082 0.000 0.292 34 Y C 1.993 177.764 175.900 -0.215 0.000 1.137 34 Y CA 0.600 58.631 58.100 -0.115 0.000 1.285 34 Y CB -0.376 38.031 38.460 -0.089 0.000 0.991 34 Y HN 0.371 nan 8.280 nan 0.000 0.556 35 S N -0.100 115.118 115.700 -0.803 0.000 2.507 35 S HA -0.154 4.272 4.470 -0.073 0.000 0.235 35 S C 1.588 175.851 174.600 -0.560 0.000 0.988 35 S CA 0.945 58.565 58.200 -0.967 0.000 0.944 35 S CB -1.246 60.830 63.200 -1.872 0.000 0.762 35 S HN 0.685 nan 8.310 nan 0.000 0.526 36 T N -1.362 113.004 114.554 -0.313 0.000 3.107 36 T HA 0.233 4.539 4.350 -0.073 0.000 0.249 36 T C 1.289 175.935 174.700 -0.090 0.000 1.096 36 T CA -0.040 61.965 62.100 -0.159 0.000 1.012 36 T CB -0.305 68.525 68.868 -0.064 0.000 0.977 36 T HN 0.241 nan 8.240 nan 0.000 0.527 37 N N 2.371 121.017 118.700 -0.089 0.000 2.216 37 N HA 0.000 4.696 4.740 -0.073 0.000 0.183 37 N C 0.472 175.964 175.510 -0.032 0.000 1.017 37 N CA 0.765 53.794 53.050 -0.036 0.000 0.861 37 N CB -0.285 38.197 38.487 -0.010 0.000 0.986 37 N HN 0.413 nan 8.380 nan 0.000 0.428 38 N N 0.759 119.427 118.700 -0.054 0.000 2.558 38 N HA 0.233 4.929 4.740 -0.073 0.000 0.242 38 N C -2.126 173.356 175.510 -0.046 0.000 0.979 38 N CA -1.954 51.073 53.050 -0.038 0.000 0.931 38 N CB 1.767 40.234 38.487 -0.033 0.000 1.122 38 N HN -0.146 nan 8.380 nan 0.000 0.508 39 P HA -0.085 nan 4.420 nan 0.000 0.216 39 P C 0.414 177.710 177.300 -0.007 0.000 1.150 39 P CA 1.196 64.290 63.100 -0.009 0.000 0.843 39 P CB 0.425 32.132 31.700 0.013 0.000 0.787 40 D N -2.128 118.270 120.400 -0.002 0.000 2.350 40 D HA 0.039 4.635 4.640 -0.073 0.000 0.213 40 D C 0.014 176.319 176.300 0.008 0.000 1.031 40 D CA 0.412 54.417 54.000 0.008 0.000 0.861 40 D CB -0.009 40.800 40.800 0.014 0.000 0.926 40 D HN -0.122 nan 8.370 nan 0.000 0.520 41 S N -0.535 115.157 115.700 -0.014 0.000 2.293 41 S HA 0.302 4.728 4.470 -0.073 0.000 0.154 41 S C -2.132 172.412 174.600 -0.094 0.000 1.602 41 S CA -1.267 56.925 58.200 -0.015 0.000 1.260 41 S CB 0.735 63.943 63.200 0.013 0.000 1.270 41 S HN -0.155 nan 8.310 nan 0.000 0.416 42 P HA -0.077 nan 4.420 nan 0.000 0.215 42 P C -0.258 176.644 177.300 -0.663 0.000 1.163 42 P CA 1.328 64.108 63.100 -0.534 0.000 0.894 42 P CB 0.128 31.389 31.700 -0.731 0.000 0.791 43 W N -1.041 120.205 121.300 -0.090 0.000 2.516 43 W HA 0.351 4.994 4.660 -0.027 0.000 0.343 43 W C 0.674 177.191 176.519 -0.004 0.000 1.094 43 W CA -0.881 56.426 57.345 -0.063 0.000 1.250 43 W CB 0.386 29.770 29.460 -0.128 0.000 1.308 43 W HN -0.259 nan 8.180 nan 0.000 0.588 44 E N 2.786 123.160 120.200 0.289 0.000 1.999 44 E HA 0.277 4.583 4.350 -0.073 0.000 0.296 44 E C -1.041 175.626 176.600 0.112 0.000 1.187 44 E CA 0.396 56.885 56.400 0.148 0.000 1.229 44 E CB -0.699 29.065 29.700 0.108 0.000 1.131 44 E HN 0.364 nan 8.360 nan 0.000 0.478 45 L N 0.001 121.290 121.223 0.110 0.000 2.503 45 L HA 0.398 4.694 4.340 -0.073 0.000 0.248 45 L C -0.028 176.882 176.870 0.067 0.000 1.126 45 L CA -1.484 53.405 54.840 0.082 0.000 0.929 45 L CB 1.491 43.607 42.059 0.096 0.000 1.544 45 L HN -0.032 nan 8.230 nan 0.000 0.404 46 S N 0.691 116.424 115.700 0.055 0.000 2.563 46 S HA 0.066 4.492 4.470 -0.073 0.000 0.294 46 S C -1.707 172.930 174.600 0.063 0.000 1.279 46 S CA -0.763 57.467 58.200 0.049 0.000 1.069 46 S CB 0.709 63.934 63.200 0.043 0.000 0.828 46 S HN 0.302 nan 8.310 nan 0.000 0.497 47 P HA -0.091 nan 4.420 nan 0.000 0.217 47 P C 0.123 177.464 177.300 0.068 0.000 1.148 47 P CA 1.197 64.331 63.100 0.056 0.000 0.834 47 P CB 0.077 31.800 31.700 0.039 0.000 0.783 48 D N -1.521 118.917 120.400 0.063 0.000 2.427 48 D HA 0.044 4.640 4.640 -0.073 0.000 0.224 48 D C 0.352 176.699 176.300 0.078 0.000 1.157 48 D CA 0.158 54.199 54.000 0.068 0.000 0.828 48 D CB -0.246 40.585 40.800 0.051 0.000 0.974 48 D HN 0.180 nan 8.370 nan 0.000 0.498 49 S N 0.743 116.494 115.700 0.086 0.000 2.566 49 S HA 0.058 4.484 4.470 -0.073 0.000 0.280 49 S C -1.532 173.139 174.600 0.119 0.000 1.343 49 S CA -0.712 57.540 58.200 0.087 0.000 1.036 49 S CB 1.719 64.970 63.200 0.085 0.000 0.866 49 S HN -0.183 nan 8.310 nan 0.000 0.526 50 P HA -0.127 nan 4.420 nan 0.000 0.216 50 P C 1.575 179.011 177.300 0.227 0.000 1.153 50 P CA 1.120 64.306 63.100 0.144 0.000 0.858 50 P CB -0.026 31.730 31.700 0.094 0.000 0.789 51 M N -1.054 118.661 119.600 0.192 0.000 2.254 51 M HA -0.061 4.376 4.480 -0.073 0.000 0.265 51 M C 1.540 178.137 176.300 0.495 0.000 1.066 51 M CA 1.550 57.031 55.300 0.301 0.000 1.123 51 M CB -1.075 31.559 32.600 0.057 0.000 1.388 51 M HN -0.215 nan 8.290 nan 0.000 0.425 52 N N 0.109 119.032 118.700 0.371 0.000 2.104 52 N HA -0.110 4.586 4.740 -0.073 0.000 0.190 52 N C 1.655 177.339 175.510 0.290 0.000 1.024 52 N CA 1.423 54.668 53.050 0.326 0.000 0.853 52 N CB -0.437 38.173 38.487 0.205 0.000 1.008 52 N HN 0.403 nan 8.380 nan 0.000 0.424 53 L N -0.801 120.575 121.223 0.255 0.000 2.093 53 L HA -0.127 4.169 4.340 -0.073 0.000 0.208 53 L C 2.421 179.422 176.870 0.218 0.000 1.085 53 L CA 0.718 55.670 54.840 0.186 0.000 0.755 53 L CB -0.338 41.806 42.059 0.142 0.000 0.904 53 L HN 0.357 nan 8.230 nan 0.000 0.435 54 W N 0.414 121.834 121.300 0.200 0.000 2.379 54 W HA -0.246 4.381 4.660 -0.055 0.000 0.307 54 W C 2.376 179.038 176.519 0.238 0.000 1.200 54 W CA 1.554 59.044 57.345 0.241 0.000 1.297 54 W CB -0.463 29.172 29.460 0.291 0.000 1.140 54 W HN 0.123 nan 8.180 nan 0.000 0.507 55 Y N 0.958 121.517 120.300 0.432 0.000 2.263 55 Y HA -0.138 4.368 4.550 -0.073 0.000 0.292 55 Y C 2.627 178.590 175.900 0.104 0.000 1.130 55 Y CA 2.034 60.305 58.100 0.284 0.000 1.179 55 Y CB -0.725 37.871 38.460 0.227 0.000 0.998 55 Y HN -0.120 nan 8.280 nan 0.000 0.532 56 K N -0.100 120.423 120.400 0.206 0.000 2.057 56 K HA -0.263 4.013 4.320 -0.073 0.000 0.207 56 K C 2.165 178.762 176.600 -0.005 0.000 1.049 56 K CA 1.703 58.040 56.287 0.083 0.000 0.931 56 K CB -0.176 32.362 32.500 0.064 0.000 0.714 56 K HN 0.390 nan 8.250 nan 0.000 0.440 57 Q N -0.304 119.418 119.800 -0.130 0.000 2.020 57 Q HA -0.159 4.137 4.340 -0.073 0.000 0.198 57 Q C 1.378 177.181 176.000 -0.329 0.000 0.974 57 Q CA 1.526 57.117 55.803 -0.353 0.000 0.829 57 Q CB 0.077 28.391 28.738 -0.707 0.000 0.894 57 Q HN 0.316 nan 8.270 nan 0.000 0.433 58 Y N -0.646 119.564 120.300 -0.151 0.000 2.509 58 Y HA 0.192 4.696 4.550 -0.076 0.000 0.270 58 Y C 2.199 178.138 175.900 0.066 0.000 1.103 58 Y CA 0.450 58.479 58.100 -0.119 0.000 1.278 58 Y CB 0.226 38.472 38.460 -0.356 0.000 1.087 58 Y HN 0.078 nan 8.280 nan 0.000 0.542 59 R N -0.005 120.601 120.500 0.177 0.000 2.040 59 R HA 0.001 4.297 4.340 -0.073 0.000 0.209 59 R C 1.509 177.955 176.300 0.243 0.000 1.281 59 R CA 0.789 57.022 56.100 0.221 0.000 1.064 59 R CB -0.192 30.106 30.300 -0.004 0.000 0.950 59 R HN 0.114 nan 8.270 nan 0.000 0.462 60 N N 1.340 120.133 118.700 0.154 0.000 2.104 60 N HA -0.147 4.549 4.740 -0.073 0.000 0.190 60 N C 1.269 176.885 175.510 0.176 0.000 1.024 60 N CA 1.837 54.978 53.050 0.152 0.000 0.853 60 N CB -0.307 38.237 38.487 0.096 0.000 1.008 60 N HN 0.357 nan 8.380 nan 0.000 0.424 61 A N -0.205 122.697 122.820 0.137 0.000 2.278 61 A HA 0.147 4.423 4.320 -0.073 0.000 0.212 61 A C 0.885 178.570 177.584 0.168 0.000 1.213 61 A CA -0.224 51.884 52.037 0.119 0.000 0.840 61 A CB -0.239 18.787 19.000 0.043 0.000 0.866 61 A HN 0.164 nan 8.150 nan 0.000 0.489 62 S N 1.230 117.082 115.700 0.254 0.000 2.558 62 S HA 0.141 4.567 4.470 -0.073 0.000 0.293 62 S C -0.956 173.802 174.600 0.265 0.000 1.292 62 S CA -0.686 57.682 58.200 0.281 0.000 1.063 62 S CB 0.632 64.016 63.200 0.306 0.000 0.831 62 S HN 0.356 nan 8.310 nan 0.000 0.499 63 P HA 0.003 nan 4.420 nan 0.000 0.230 63 P C 0.170 177.554 177.300 0.139 0.000 1.158 63 P CA 0.265 63.448 63.100 0.137 0.000 0.769 63 P CB -0.012 31.712 31.700 0.040 0.000 0.807 64 L N 0.793 122.172 121.223 0.261 0.000 2.283 64 L HA 0.235 4.532 4.340 -0.073 0.000 0.287 64 L C 0.041 177.257 176.870 0.577 0.000 1.073 64 L CA 0.139 55.182 54.840 0.339 0.000 0.822 64 L CB -0.032 42.215 42.059 0.313 0.000 1.186 64 L HN -0.222 nan 8.230 nan 0.000 0.436 65 K N 4.152 124.837 120.400 0.473 0.000 2.371 65 K HA 0.548 4.824 4.320 -0.073 0.000 0.251 65 K C -1.325 175.338 176.600 0.104 0.000 0.934 65 K CA -0.998 55.534 56.287 0.409 0.000 0.798 65 K CB 2.145 34.766 32.500 0.201 0.000 1.204 65 K HN 0.500 nan 8.250 nan 0.000 0.427 66 H N 1.388 120.264 119.070 -0.322 0.000 3.085 66 H HA 0.120 4.632 4.556 -0.073 0.000 0.356 66 H C -0.803 174.228 175.328 -0.495 0.000 1.178 66 H CA -0.366 55.224 56.048 -0.763 0.000 1.214 66 H CB 1.959 30.623 29.762 -1.829 0.000 1.881 66 H HN 0.668 nan 8.280 nan 0.000 0.538 67 D N 1.581 121.820 120.400 -0.267 0.000 2.355 67 D HA 0.005 4.601 4.640 -0.073 0.000 0.218 67 D C -0.165 176.176 176.300 0.068 0.000 1.004 67 D CA 0.573 54.532 54.000 -0.068 0.000 0.880 67 D CB 0.578 41.319 40.800 -0.097 0.000 0.911 67 D HN 0.325 nan 8.370 nan 0.000 0.528 68 N N -0.402 118.457 118.700 0.264 0.000 2.673 68 N HA 0.025 4.722 4.740 -0.073 0.000 0.265 68 N C 0.292 175.934 175.510 0.220 0.000 1.709 68 N CA -0.228 52.970 53.050 0.246 0.000 0.792 68 N CB -0.118 38.515 38.487 0.243 0.000 1.286 68 N HN 0.125 nan 8.380 nan 0.000 0.506 69 W N 1.345 122.772 121.300 0.211 0.000 2.350 69 W HA -0.180 4.438 4.660 -0.071 0.000 0.289 69 W C 1.949 178.486 176.519 0.031 0.000 1.215 69 W CA 0.826 58.231 57.345 0.100 0.000 1.236 69 W CB 0.095 29.569 29.460 0.024 0.000 1.130 69 W HN 0.309 nan 8.180 nan 0.000 0.541 70 D N 0.063 120.612 120.400 0.249 0.000 2.311 70 D HA -0.180 4.416 4.640 -0.073 0.000 0.212 70 D C 1.794 178.142 176.300 0.081 0.000 0.972 70 D CA 1.547 55.614 54.000 0.111 0.000 0.887 70 D CB -1.003 39.834 40.800 0.062 0.000 0.915 70 D HN 0.184 nan 8.370 nan 0.000 0.497 71 A N -0.315 122.563 122.820 0.097 0.000 2.178 71 A HA 0.143 4.419 4.320 -0.073 0.000 0.211 71 A C 0.679 178.152 177.584 -0.184 0.000 1.157 71 A CA -0.532 51.531 52.037 0.043 0.000 0.780 71 A CB -0.821 18.296 19.000 0.194 0.000 0.828 71 A HN 0.235 nan 8.150 nan 0.000 0.476 72 F N 1.997 121.613 119.950 -0.556 0.000 2.629 72 F HA 0.262 4.744 4.527 -0.074 0.000 0.377 72 F C -0.090 175.628 175.800 -0.136 0.000 1.101 72 F CA 0.798 58.473 58.000 -0.542 0.000 1.301 72 F CB 0.425 39.233 39.000 -0.320 0.000 1.062 72 F HN -0.036 nan 8.300 nan 0.000 0.583 73 T N 5.944 119.825 114.554 -1.123 0.000 2.812 73 T HA 0.131 4.437 4.350 -0.073 0.000 0.282 73 T C -1.086 172.937 174.700 -1.128 0.000 0.990 73 T CA -0.667 60.945 62.100 -0.813 0.000 0.960 73 T CB 0.977 69.636 68.868 -0.349 0.000 0.948 73 T HN 0.586 nan 8.240 nan 0.000 0.438 74 D N 4.582 124.545 120.400 -0.729 0.000 2.472 74 D HA 0.050 4.646 4.640 -0.073 0.000 0.248 74 D C -0.978 175.136 176.300 -0.310 0.000 1.174 74 D CA -1.793 52.009 54.000 -0.330 0.000 0.883 74 D CB 1.105 41.824 40.800 -0.136 0.000 1.149 74 D HN 0.114 nan 8.370 nan 0.000 0.488 75 P HA -0.131 nan 4.420 nan 0.000 0.219 75 P C 0.364 177.611 177.300 -0.090 0.000 1.146 75 P CA 0.908 63.967 63.100 -0.068 0.000 0.808 75 P CB 0.362 32.099 31.700 0.061 0.000 0.779 76 D N -0.726 119.640 120.400 -0.057 0.000 2.347 76 D HA -0.024 4.572 4.640 -0.073 0.000 0.213 76 D C 0.676 176.880 176.300 -0.159 0.000 0.985 76 D CA 0.266 54.233 54.000 -0.055 0.000 0.879 76 D CB -0.432 40.388 40.800 0.034 0.000 0.919 76 D HN 0.218 nan 8.370 nan 0.000 0.526 77 Q N -0.048 119.526 119.800 -0.376 0.000 2.434 77 Q HA -0.203 4.093 4.340 -0.073 0.000 0.299 77 Q C -0.431 175.449 176.000 -0.200 0.000 1.286 77 Q CA 0.169 55.524 55.803 -0.747 0.000 0.872 77 Q CB -1.861 26.450 28.738 -0.711 0.000 1.193 77 Q HN 0.414 nan 8.270 nan 0.000 0.466 78 L N 0.683 121.906 121.223 -0.001 0.000 2.416 78 L HA 0.334 4.630 4.340 -0.073 0.000 0.272 78 L C 0.816 177.840 176.870 0.257 0.000 1.161 78 L CA -0.398 54.528 54.840 0.143 0.000 0.845 78 L CB 0.629 42.780 42.059 0.153 0.000 1.119 78 L HN 0.130 nan 8.230 nan 0.000 0.464 79 V N 0.410 120.458 119.914 0.223 0.000 3.103 79 V HA 0.255 4.331 4.120 -0.073 0.000 0.318 79 V C 0.757 176.975 176.094 0.206 0.000 1.114 79 V CA -0.626 61.794 62.300 0.199 0.000 1.020 79 V CB 1.303 33.233 31.823 0.179 0.000 1.085 79 V HN 0.713 nan 8.190 nan 0.000 0.446 80 Y N 0.974 121.309 120.300 0.059 0.000 2.102 80 Y HA -0.241 4.266 4.550 -0.072 0.000 0.280 80 Y C 2.879 178.855 175.900 0.128 0.000 1.178 80 Y CA 2.973 61.114 58.100 0.069 0.000 1.146 80 Y CB -0.072 38.403 38.460 0.026 0.000 0.968 80 Y HN 0.820 nan 8.280 nan 0.000 0.504 81 R N -0.301 120.366 120.500 0.278 0.000 2.080 81 R HA -0.184 4.112 4.340 -0.073 0.000 0.236 81 R C 2.260 178.607 176.300 0.078 0.000 1.137 81 R CA 2.504 58.704 56.100 0.167 0.000 0.943 81 R CB -0.739 29.658 30.300 0.161 0.000 0.846 81 R HN 0.568 nan 8.270 nan 0.000 0.431 82 T N -1.972 112.642 114.554 0.100 0.000 2.915 82 T HA -0.186 4.120 4.350 -0.073 0.000 0.269 82 T C 1.814 176.548 174.700 0.058 0.000 1.071 82 T CA 1.137 63.278 62.100 0.068 0.000 1.132 82 T CB -0.582 68.331 68.868 0.075 0.000 0.878 82 T HN 0.474 nan 8.240 nan 0.000 0.479 83 Y N 2.688 122.962 120.300 -0.042 0.000 2.145 83 Y HA -0.098 4.409 4.550 -0.071 0.000 0.286 83 Y C 2.102 177.934 175.900 -0.112 0.000 1.145 83 Y CA 1.744 59.803 58.100 -0.068 0.000 1.148 83 Y CB -0.672 37.737 38.460 -0.085 0.000 0.981 83 Y HN 0.258 nan 8.280 nan 0.000 0.507 84 N N 0.046 118.692 118.700 -0.090 0.000 2.244 84 N HA -0.160 4.536 4.740 -0.073 0.000 0.183 84 N C 1.804 177.218 175.510 -0.160 0.000 1.016 84 N CA 1.126 54.061 53.050 -0.192 0.000 0.866 84 N CB -0.186 38.177 38.487 -0.206 0.000 0.980 84 N HN 0.325 nan 8.380 nan 0.000 0.430 85 L N 0.634 121.797 121.223 -0.099 0.000 1.989 85 L HA -0.231 4.065 4.340 -0.073 0.000 0.211 85 L C 2.563 179.370 176.870 -0.105 0.000 1.071 85 L CA 1.328 56.124 54.840 -0.073 0.000 0.749 85 L CB -0.354 41.684 42.059 -0.035 0.000 0.890 85 L HN 0.344 nan 8.230 nan 0.000 0.431 86 M N -1.087 118.430 119.600 -0.139 0.000 2.067 86 M HA -0.243 4.193 4.480 -0.073 0.000 0.260 86 M C 2.354 178.531 176.300 -0.205 0.000 1.069 86 M CA 1.734 56.940 55.300 -0.156 0.000 1.117 86 M CB -0.043 32.462 32.600 -0.159 0.000 1.334 86 M HN 0.202 nan 8.290 nan 0.000 0.407 87 Q N -0.105 119.485 119.800 -0.351 0.000 2.187 87 Q HA -0.148 4.148 4.340 -0.073 0.000 0.199 87 Q C 1.626 177.519 176.000 -0.178 0.000 0.957 87 Q CA 1.541 57.143 55.803 -0.335 0.000 0.857 87 Q CB -0.638 27.725 28.738 -0.625 0.000 0.929 87 Q HN 0.608 nan 8.270 nan 0.000 0.453 88 D N 0.201 120.509 120.400 -0.153 0.000 2.149 88 D HA -0.128 4.468 4.640 -0.073 0.000 0.198 88 D C 1.846 178.114 176.300 -0.053 0.000 0.990 88 D CA 1.535 55.487 54.000 -0.080 0.000 0.839 88 D CB -0.322 40.442 40.800 -0.060 0.000 0.948 88 D HN 0.301 nan 8.370 nan 0.000 0.460 89 G N -0.230 108.533 108.800 -0.062 0.000 2.433 89 G HA2 -0.281 3.635 3.960 -0.073 0.000 0.216 89 G HA3 -0.281 3.635 3.960 -0.073 0.000 0.216 89 G C 1.626 176.523 174.900 -0.005 0.000 1.186 89 G CA 0.617 45.694 45.100 -0.038 0.000 0.779 89 G HN 0.221 nan 8.290 nan 0.000 0.543 90 Q N -0.069 119.721 119.800 -0.017 0.000 2.079 90 Q HA -0.063 4.233 4.340 -0.073 0.000 0.200 90 Q C 2.440 178.487 176.000 0.078 0.000 0.974 90 Q CA 1.445 57.276 55.803 0.047 0.000 0.840 90 Q CB -0.249 28.495 28.738 0.010 0.000 0.898 90 Q HN 0.521 nan 8.270 nan 0.000 0.430 91 E N 0.117 120.327 120.200 0.018 0.000 2.112 91 E HA -0.020 4.286 4.350 -0.073 0.000 0.190 91 E C 1.993 178.567 176.600 -0.044 0.000 0.979 91 E CA 0.923 57.326 56.400 0.005 0.000 0.814 91 E CB -0.029 29.678 29.700 0.011 0.000 0.762 91 E HN 0.096 nan 8.360 nan 0.000 0.460 92 S N -0.251 115.439 115.700 -0.017 0.000 2.382 92 S HA -0.167 4.259 4.470 -0.073 0.000 0.228 92 S C 1.617 176.212 174.600 -0.007 0.000 1.027 92 S CA 1.180 59.370 58.200 -0.017 0.000 0.991 92 S CB -0.565 62.636 63.200 0.002 0.000 0.823 92 S HN 0.485 nan 8.310 nan 0.000 0.469 93 Y N 2.609 122.846 120.300 -0.105 0.000 2.097 93 Y HA -0.174 4.332 4.550 -0.074 0.000 0.282 93 Y C 2.166 177.947 175.900 -0.199 0.000 1.152 93 Y CA 1.179 59.208 58.100 -0.118 0.000 1.136 93 Y CB -0.846 37.552 38.460 -0.104 0.000 0.975 93 Y HN 0.030 nan 8.280 nan 0.000 0.498 94 V N 1.001 120.606 119.914 -0.515 0.000 2.343 94 V HA -0.312 3.764 4.120 -0.073 0.000 0.247 94 V C 2.446 177.990 176.094 -0.916 0.000 1.051 94 V CA 2.192 63.973 62.300 -0.865 0.000 1.036 94 V CB -0.703 30.673 31.823 -0.745 0.000 0.654 94 V HN 0.442 nan 8.190 nan 0.000 0.451 95 Q N -0.188 119.298 119.800 -0.522 0.000 2.124 95 Q HA -0.130 4.166 4.340 -0.073 0.000 0.202 95 Q C 2.508 178.384 176.000 -0.207 0.000 0.977 95 Q CA 1.849 57.446 55.803 -0.343 0.000 0.850 95 Q CB -0.597 28.052 28.738 -0.148 0.000 0.901 95 Q HN 0.647 nan 8.270 nan 0.000 0.429 96 S N 1.185 116.778 115.700 -0.177 0.000 2.368 96 S HA -0.062 4.364 4.470 -0.073 0.000 0.225 96 S C 2.135 176.697 174.600 -0.064 0.000 1.030 96 S CA 0.686 58.840 58.200 -0.075 0.000 0.999 96 S CB -0.247 62.940 63.200 -0.022 0.000 0.844 96 S HN 0.262 nan 8.310 nan 0.000 0.459 97 L N 0.291 121.373 121.223 -0.234 0.000 2.012 97 L HA -0.158 4.138 4.340 -0.073 0.000 0.210 97 L C 2.241 179.191 176.870 0.134 0.000 1.073 97 L CA 1.662 56.436 54.840 -0.110 0.000 0.748 97 L CB -0.672 41.087 42.059 -0.500 0.000 0.891 97 L HN 0.330 nan 8.230 nan 0.000 0.431 98 F N -0.108 119.804 119.950 -0.063 0.000 2.069 98 F HA -0.303 4.180 4.527 -0.074 0.000 0.298 98 F C 2.530 178.398 175.800 0.113 0.000 1.113 98 F CA 0.919 58.929 58.000 0.018 0.000 1.214 98 F CB -0.353 38.609 39.000 -0.062 0.000 0.978 98 F HN 0.211 nan 8.300 nan 0.000 0.474 99 D N 0.442 120.997 120.400 0.258 0.000 2.103 99 D HA -0.251 4.345 4.640 -0.073 0.000 0.190 99 D C 2.036 178.433 176.300 0.162 0.000 0.997 99 D CA 1.614 55.723 54.000 0.181 0.000 0.833 99 D CB -0.340 40.525 40.800 0.107 0.000 0.961 99 D HN 0.082 nan 8.370 nan 0.000 0.447 100 Q N -0.746 119.141 119.800 0.145 0.000 2.079 100 Q HA -0.041 4.255 4.340 -0.073 0.000 0.200 100 Q C 2.140 178.170 176.000 0.050 0.000 0.974 100 Q CA 1.394 57.241 55.803 0.073 0.000 0.840 100 Q CB -0.777 27.970 28.738 0.015 0.000 0.898 100 Q HN 0.415 nan 8.270 nan 0.000 0.430 101 F N -0.082 119.901 119.950 0.054 0.000 2.293 101 F HA -0.061 4.422 4.527 -0.073 0.000 0.300 101 F C 2.066 177.934 175.800 0.113 0.000 1.086 101 F CA 1.177 59.216 58.000 0.065 0.000 1.375 101 F CB -0.267 38.711 39.000 -0.037 0.000 1.045 101 F HN 0.281 nan 8.300 nan 0.000 0.516 102 N N 0.198 119.060 118.700 0.271 0.000 2.142 102 N HA -0.173 4.523 4.740 -0.073 0.000 0.186 102 N C 1.779 177.362 175.510 0.122 0.000 1.023 102 N CA 1.273 54.437 53.050 0.190 0.000 0.852 102 N CB -0.053 38.544 38.487 0.185 0.000 0.998 102 N HN 0.035 nan 8.380 nan 0.000 0.424 103 E N 0.423 120.679 120.200 0.094 0.000 2.110 103 E HA -0.146 4.160 4.350 -0.073 0.000 0.193 103 E C 1.656 178.273 176.600 0.027 0.000 0.988 103 E CA 0.888 57.317 56.400 0.049 0.000 0.804 103 E CB -0.123 29.595 29.700 0.031 0.000 0.745 103 E HN 0.501 nan 8.360 nan 0.000 0.458 104 R N 0.572 121.082 120.500 0.017 0.000 2.313 104 R HA 0.022 4.318 4.340 -0.073 0.000 0.199 104 R C 0.121 176.447 176.300 0.043 0.000 0.958 104 R CA 0.092 56.189 56.100 -0.006 0.000 1.047 104 R CB 0.018 30.264 30.300 -0.090 0.000 0.955 104 R HN 0.171 nan 8.270 nan 0.000 0.481 105 E N -0.403 119.844 120.200 0.079 0.000 2.476 105 E HA -0.315 3.991 4.350 -0.073 0.000 0.251 105 E C 0.636 177.311 176.600 0.125 0.000 1.130 105 E CA 0.480 56.929 56.400 0.083 0.000 0.736 105 E CB -1.327 28.391 29.700 0.029 0.000 1.298 105 E HN 0.537 nan 8.360 nan 0.000 0.400 106 H N 1.362 120.502 119.070 0.117 0.000 2.292 106 H HA -0.198 4.314 4.556 -0.073 0.000 0.292 106 H C 1.384 176.811 175.328 0.164 0.000 1.100 106 H CA 2.417 58.575 56.048 0.183 0.000 1.238 106 H CB 0.323 30.315 29.762 0.384 0.000 1.355 106 H HN 0.272 nan 8.280 nan 0.000 0.484 107 D N 0.514 121.051 120.400 0.229 0.000 2.221 107 D HA -0.130 4.466 4.640 -0.073 0.000 0.204 107 D C 2.342 178.744 176.300 0.171 0.000 0.982 107 D CA 0.836 54.965 54.000 0.216 0.000 0.857 107 D CB -0.286 40.670 40.800 0.261 0.000 0.934 107 D HN 0.633 nan 8.370 nan 0.000 0.475 108 Q N -0.606 119.228 119.800 0.056 0.000 2.311 108 Q HA 0.044 4.340 4.340 -0.073 0.000 0.203 108 Q C 1.676 177.701 176.000 0.042 0.000 0.954 108 Q CA 0.535 56.359 55.803 0.035 0.000 0.885 108 Q CB 0.089 28.811 28.738 -0.026 0.000 0.963 108 Q HN 0.289 nan 8.270 nan 0.000 0.471 109 M N 0.793 120.372 119.600 -0.035 0.000 2.595 109 M HA 0.051 4.487 4.480 -0.073 0.000 0.248 109 M C 0.975 177.205 176.300 -0.117 0.000 1.119 109 M CA 0.283 55.535 55.300 -0.081 0.000 1.079 109 M CB -0.731 31.798 32.600 -0.118 0.000 1.472 109 M HN -0.008 nan 8.290 nan 0.000 0.501 110 V N -0.318 119.537 119.914 -0.099 0.000 3.185 110 V HA 0.277 4.353 4.120 -0.073 0.000 0.305 110 V C 0.704 176.754 176.094 -0.074 0.000 1.090 110 V CA -0.999 61.221 62.300 -0.133 0.000 1.107 110 V CB 0.645 32.447 31.823 -0.035 0.000 1.061 110 V HN 0.349 nan 8.190 nan 0.000 0.480 111 R N 0.795 121.216 120.500 -0.132 0.000 2.679 111 R HA 0.192 4.488 4.340 -0.073 0.000 0.269 111 R C 0.248 176.549 176.300 0.002 0.000 1.076 111 R CA -0.371 55.680 56.100 -0.081 0.000 1.160 111 R CB 0.446 30.662 30.300 -0.140 0.000 1.054 111 R HN 0.977 nan 8.270 nan 0.000 0.507 112 E N 0.809 121.015 120.200 0.010 0.000 2.529 112 E HA -0.001 4.305 4.350 -0.073 0.000 0.259 112 E C 0.728 177.365 176.600 0.061 0.000 0.966 112 E CA 1.962 58.383 56.400 0.035 0.000 0.937 112 E CB 0.305 30.027 29.700 0.036 0.000 0.923 112 E HN 0.726 nan 8.360 nan 0.000 0.468 113 G N 4.524 113.357 108.800 0.056 0.000 2.253 113 G HA2 -0.326 3.590 3.960 -0.073 0.000 0.251 113 G HA3 -0.326 3.590 3.960 -0.073 0.000 0.251 113 G C 0.896 175.836 174.900 0.066 0.000 0.998 113 G CA 0.339 45.511 45.100 0.121 0.000 0.621 113 G HN 0.728 nan 8.290 nan 0.000 0.524 114 W N 2.146 123.338 121.300 -0.180 0.000 2.350 114 W HA -0.129 4.487 4.660 -0.073 0.000 0.289 114 W C 2.263 178.629 176.519 -0.255 0.000 1.215 114 W CA 1.874 59.113 57.345 -0.177 0.000 1.236 114 W CB 0.132 29.487 29.460 -0.175 0.000 1.130 114 W HN 0.577 nan 8.180 nan 0.000 0.541 115 E N -0.244 119.639 120.200 -0.529 0.000 2.204 115 E HA -0.262 4.044 4.350 -0.073 0.000 0.194 115 E C 1.559 177.829 176.600 -0.550 0.000 0.989 115 E CA 1.369 57.343 56.400 -0.711 0.000 0.824 115 E CB -1.282 27.767 29.700 -1.085 0.000 0.756 115 E HN 0.413 nan 8.360 nan 0.000 0.477 116 H N 0.906 119.839 119.070 -0.228 0.000 2.428 116 H HA 0.049 4.561 4.556 -0.073 0.000 0.296 116 H C 1.844 177.070 175.328 -0.170 0.000 1.062 116 H CA 1.787 57.750 56.048 -0.142 0.000 1.350 116 H CB -0.227 29.486 29.762 -0.082 0.000 1.403 116 H HN 0.237 nan 8.280 nan 0.000 0.533 117 T N 1.600 116.042 114.554 -0.187 0.000 2.812 117 T HA -0.086 4.220 4.350 -0.073 0.000 0.264 117 T C 2.271 176.744 174.700 -0.378 0.000 1.042 117 T CA 0.753 62.690 62.100 -0.272 0.000 1.140 117 T CB -0.022 68.648 68.868 -0.331 0.000 0.870 117 T HN 0.141 nan 8.240 nan 0.000 0.445 118 M N 1.369 120.575 119.600 -0.656 0.000 2.108 118 M HA -0.061 4.375 4.480 -0.073 0.000 0.261 118 M C 2.819 179.089 176.300 -0.050 0.000 1.066 118 M CA 1.584 56.634 55.300 -0.417 0.000 1.107 118 M CB -1.379 30.882 32.600 -0.565 0.000 1.356 118 M HN 0.321 nan 8.290 nan 0.000 0.406 119 A N -0.362 122.424 122.820 -0.057 0.000 1.933 119 A HA -0.182 4.094 4.320 -0.073 0.000 0.218 119 A C 2.391 180.057 177.584 0.137 0.000 1.175 119 A CA 1.798 53.875 52.037 0.066 0.000 0.628 119 A CB -0.626 18.419 19.000 0.075 0.000 0.814 119 A HN 0.500 nan 8.150 nan 0.000 0.444 120 R N -1.486 119.090 120.500 0.127 0.000 2.112 120 R HA 0.006 4.302 4.340 -0.073 0.000 0.216 120 R C 1.289 177.832 176.300 0.405 0.000 1.080 120 R CA 1.529 57.761 56.100 0.221 0.000 0.996 120 R CB -0.065 30.304 30.300 0.114 0.000 0.902 120 R HN 0.539 nan 8.270 nan 0.000 0.449 121 C N -1.167 118.302 119.300 0.282 0.000 3.188 121 C HA 0.239 4.655 4.460 -0.073 0.000 0.315 121 C C 1.562 176.884 174.990 0.554 0.000 1.285 121 C CA -0.673 58.548 59.018 0.338 0.000 1.729 121 C CB -0.486 27.249 27.740 -0.009 0.000 2.257 121 C HN 0.556 nan 8.230 nan 0.000 0.645 122 Y N 2.247 122.698 120.300 0.251 0.000 2.472 122 Y HA 0.029 4.536 4.550 -0.072 0.000 0.288 122 Y C 2.532 178.527 175.900 0.158 0.000 1.154 122 Y CA 1.632 59.858 58.100 0.209 0.000 1.238 122 Y CB -0.338 38.177 38.460 0.093 0.000 1.287 122 Y HN 0.179 nan 8.280 nan 0.000 0.524 123 S N 0.617 116.402 115.700 0.141 0.000 2.399 123 S HA -0.052 4.374 4.470 -0.073 0.000 0.231 123 S C -0.902 173.606 174.600 -0.153 0.000 1.022 123 S CA 0.919 59.096 58.200 -0.039 0.000 0.983 123 S CB -1.775 61.481 63.200 0.093 0.000 0.803 123 S HN 0.379 nan 8.310 nan 0.000 0.480 124 P HA 0.151 nan 4.420 nan 0.000 0.239 124 P C 0.982 177.919 177.300 -0.606 0.000 1.184 124 P CA 0.406 63.278 63.100 -0.380 0.000 0.760 124 P CB -0.274 30.938 31.700 -0.814 0.000 0.884 125 L N -0.140 120.780 121.223 -0.504 0.000 2.353 125 L HA -0.130 4.166 4.340 -0.073 0.000 0.220 125 L C 2.679 179.014 176.870 -0.893 0.000 1.133 125 L CA 1.000 55.381 54.840 -0.765 0.000 0.798 125 L CB -0.649 40.831 42.059 -0.965 0.000 0.922 125 L HN 0.071 nan 8.230 nan 0.000 0.445 126 R N -0.511 119.649 120.500 -0.567 0.000 2.139 126 R HA -0.239 4.057 4.340 -0.073 0.000 0.243 126 R C 1.940 177.892 176.300 -0.580 0.000 1.145 126 R CA 1.861 57.700 56.100 -0.436 0.000 0.976 126 R CB -0.897 29.145 30.300 -0.430 0.000 0.866 126 R HN 0.233 nan 8.270 nan 0.000 0.449 127 Y N 0.787 120.661 120.300 -0.710 0.000 2.200 127 Y HA -0.131 4.375 4.550 -0.074 0.000 0.290 127 Y C 2.271 177.624 175.900 -0.910 0.000 1.137 127 Y CA 1.179 58.669 58.100 -1.017 0.000 1.163 127 Y CB -0.387 36.891 38.460 -1.970 0.000 0.988 127 Y HN 0.075 nan 8.280 nan 0.000 0.518 128 L N -0.704 120.068 121.223 -0.751 0.000 2.056 128 L HA -0.158 4.138 4.340 -0.073 0.000 0.207 128 L C 1.951 178.827 176.870 0.010 0.000 1.078 128 L CA 1.727 56.384 54.840 -0.305 0.000 0.749 128 L CB -0.959 41.006 42.059 -0.158 0.000 0.901 128 L HN 0.224 nan 8.230 nan 0.000 0.433 129 F N -1.580 118.352 119.950 -0.031 0.000 2.206 129 F HA -0.204 4.278 4.527 -0.075 0.000 0.298 129 F C 2.529 178.327 175.800 -0.003 0.000 1.090 129 F CA 0.806 58.854 58.000 0.081 0.000 1.323 129 F CB -0.324 38.790 39.000 0.190 0.000 1.028 129 F HN 0.286 nan 8.300 nan 0.000 0.492 130 H N -0.220 118.861 119.070 0.019 0.000 2.389 130 H HA -0.142 4.369 4.556 -0.075 0.000 0.299 130 H C 2.137 177.453 175.328 -0.020 0.000 1.081 130 H CA 1.555 57.573 56.048 -0.051 0.000 1.345 130 H CB -0.478 29.186 29.762 -0.164 0.000 1.393 130 H HN 0.193 nan 8.280 nan 0.000 0.520 131 C N 0.090 119.356 119.300 -0.057 0.000 2.413 131 C HA -0.110 4.306 4.460 -0.073 0.000 0.277 131 C C 2.868 177.833 174.990 -0.043 0.000 1.265 131 C CA 0.959 59.959 59.018 -0.030 0.000 1.752 131 C CB -1.137 26.665 27.740 0.104 0.000 1.998 131 C HN 0.546 nan 8.230 nan 0.000 0.489 132 L N 0.392 121.624 121.223 0.014 0.000 2.131 132 L HA -0.209 4.087 4.340 -0.073 0.000 0.210 132 L C 2.743 179.554 176.870 -0.097 0.000 1.092 132 L CA 1.541 56.377 54.840 -0.007 0.000 0.759 132 L CB -0.886 41.212 42.059 0.066 0.000 0.903 132 L HN 0.489 nan 8.230 nan 0.000 0.435 133 Q N 0.443 120.154 119.800 -0.149 0.000 2.016 133 Q HA -0.223 4.073 4.340 -0.073 0.000 0.200 133 Q C 2.365 178.246 176.000 -0.198 0.000 0.978 133 Q CA 1.655 57.340 55.803 -0.196 0.000 0.833 133 Q CB -0.042 28.562 28.738 -0.223 0.000 0.895 133 Q HN 0.452 nan 8.270 nan 0.000 0.427 134 M N -0.245 119.184 119.600 -0.284 0.000 2.117 134 M HA -0.171 4.265 4.480 -0.073 0.000 0.262 134 M C 2.514 178.784 176.300 -0.050 0.000 1.065 134 M CA 1.561 56.754 55.300 -0.179 0.000 1.114 134 M CB -0.277 32.211 32.600 -0.186 0.000 1.361 134 M HN 0.185 nan 8.290 nan 0.000 0.408 135 S N -0.193 115.478 115.700 -0.048 0.000 2.368 135 S HA -0.122 4.304 4.470 -0.073 0.000 0.225 135 S C 1.953 176.585 174.600 0.054 0.000 1.030 135 S CA 1.785 59.991 58.200 0.010 0.000 0.999 135 S CB -0.129 63.049 63.200 -0.036 0.000 0.844 135 S HN 0.450 nan 8.310 nan 0.000 0.459 136 S N 1.513 117.211 115.700 -0.002 0.000 2.382 136 S HA 0.022 4.448 4.470 -0.073 0.000 0.228 136 S C 2.202 176.809 174.600 0.013 0.000 1.027 136 S CA 0.970 59.174 58.200 0.007 0.000 0.991 136 S CB -0.643 62.516 63.200 -0.068 0.000 0.823 136 S HN 0.687 nan 8.310 nan 0.000 0.469 137 A N 0.544 123.364 122.820 -0.001 0.000 1.908 137 A HA -0.145 4.131 4.320 -0.073 0.000 0.218 137 A C 1.937 179.553 177.584 0.053 0.000 1.181 137 A CA 1.546 53.586 52.037 0.005 0.000 0.627 137 A CB -0.903 18.094 19.000 -0.005 0.000 0.818 137 A HN 0.621 nan 8.150 nan 0.000 0.445 138 Y N 0.274 120.570 120.300 -0.006 0.000 2.184 138 Y HA -0.141 4.362 4.550 -0.078 0.000 0.290 138 Y C 2.340 178.273 175.900 0.056 0.000 1.129 138 Y CA 1.815 59.933 58.100 0.030 0.000 1.144 138 Y CB -0.057 38.437 38.460 0.056 0.000 0.995 138 Y HN 0.081 nan 8.280 nan 0.000 0.513 139 V N 1.223 121.153 119.914 0.026 0.000 2.343 139 V HA -0.334 3.742 4.120 -0.073 0.000 0.247 139 V C 2.460 178.513 176.094 -0.069 0.000 1.051 139 V CA 2.136 64.446 62.300 0.016 0.000 1.036 139 V CB -0.895 31.050 31.823 0.202 0.000 0.654 139 V HN 0.502 nan 8.190 nan 0.000 0.451 140 Q N 1.146 120.914 119.800 -0.054 0.000 2.062 140 Q HA -0.314 3.982 4.340 -0.073 0.000 0.209 140 Q C 2.353 178.290 176.000 -0.105 0.000 0.996 140 Q CA 2.862 58.617 55.803 -0.079 0.000 0.859 140 Q CB -0.325 28.376 28.738 -0.062 0.000 0.920 140 Q HN 0.904 nan 8.270 nan 0.000 0.415 141 Q N -1.674 118.045 119.800 -0.135 0.000 2.245 141 Q HA -0.073 4.223 4.340 -0.073 0.000 0.201 141 Q C 1.665 177.588 176.000 -0.128 0.000 0.955 141 Q CA 0.928 56.674 55.803 -0.095 0.000 0.870 141 Q CB -0.049 28.656 28.738 -0.055 0.000 0.945 141 Q HN 0.289 nan 8.270 nan 0.000 0.461 142 M N 0.752 120.154 119.600 -0.329 0.000 2.501 142 M HA 0.297 4.733 4.480 -0.073 0.000 0.261 142 M C 0.822 176.876 176.300 -0.410 0.000 1.129 142 M CA 0.053 55.123 55.300 -0.384 0.000 1.126 142 M CB -0.463 31.858 32.600 -0.467 0.000 1.359 142 M HN 0.201 nan 8.290 nan 0.000 0.471 143 A N 2.921 125.480 122.820 -0.436 0.000 2.498 143 A HA 0.241 4.517 4.320 -0.073 0.000 0.239 143 A C -1.476 175.653 177.584 -0.757 0.000 1.068 143 A CA -0.668 50.861 52.037 -0.847 0.000 0.766 143 A CB -0.473 18.172 19.000 -0.593 0.000 1.003 143 A HN 0.207 nan 8.150 nan 0.000 0.497 144 P HA 0.271 nan 4.420 nan 0.000 0.256 144 P C -0.216 176.957 177.300 -0.211 0.000 1.384 144 P CA 0.937 63.686 63.100 -0.584 0.000 0.879 144 P CB 0.027 31.290 31.700 -0.730 0.000 1.403 145 A N -0.225 122.476 122.820 -0.200 0.000 2.520 145 A HA 0.472 4.748 4.320 -0.073 0.000 0.298 145 A C 1.211 178.513 177.584 -0.469 0.000 1.051 145 A CA -0.157 51.772 52.037 -0.181 0.000 0.690 145 A CB 0.871 19.840 19.000 -0.051 0.000 1.281 145 A HN -0.035 nan 8.150 nan 0.000 0.402 146 S N 0.956 116.147 115.700 -0.848 0.000 2.383 146 S HA -0.213 4.213 4.470 -0.073 0.000 0.229 146 S C 1.745 176.131 174.600 -0.357 0.000 1.030 146 S CA 2.378 60.070 58.200 -0.846 0.000 1.002 146 S CB -1.108 61.688 63.200 -0.673 0.000 0.829 146 S HN 1.500 nan 8.310 nan 0.000 0.467 147 T N 1.124 115.561 114.554 -0.195 0.000 2.821 147 T HA 0.077 4.383 4.350 -0.073 0.000 0.267 147 T C 1.816 176.577 174.700 0.102 0.000 1.046 147 T CA 1.149 63.245 62.100 -0.007 0.000 1.139 147 T CB -0.818 68.113 68.868 0.104 0.000 0.871 147 T HN 0.458 nan 8.240 nan 0.000 0.454 148 I N 1.500 122.078 120.570 0.014 0.000 2.163 148 I HA -0.141 3.985 4.170 -0.073 0.000 0.240 148 I C 2.987 178.894 176.117 -0.350 0.000 1.081 148 I CA 1.193 62.325 61.300 -0.280 0.000 1.353 148 I CB -0.554 37.168 38.000 -0.462 0.000 1.054 148 I HN 0.223 nan 8.210 nan 0.000 0.407 149 S N 0.641 116.196 115.700 -0.242 0.000 2.370 149 S HA -0.201 4.225 4.470 -0.073 0.000 0.226 149 S C 1.714 176.195 174.600 -0.198 0.000 1.033 149 S CA 1.644 59.747 58.200 -0.162 0.000 1.011 149 S CB -0.664 62.546 63.200 0.017 0.000 0.852 149 S HN 0.471 nan 8.310 nan 0.000 0.457 150 N N 0.265 118.844 118.700 -0.202 0.000 2.069 150 N HA -0.128 4.568 4.740 -0.073 0.000 0.191 150 N C 1.843 177.193 175.510 -0.266 0.000 1.031 150 N CA 1.467 54.407 53.050 -0.184 0.000 0.852 150 N CB -0.300 38.112 38.487 -0.126 0.000 1.018 150 N HN 0.369 nan 8.380 nan 0.000 0.423 151 C N 0.609 119.649 119.300 -0.434 0.000 2.401 151 C HA -0.155 4.261 4.460 -0.073 0.000 0.276 151 C C 3.049 177.650 174.990 -0.648 0.000 1.233 151 C CA 0.327 58.858 59.018 -0.812 0.000 1.753 151 C CB -1.141 25.516 27.740 -1.806 0.000 2.029 151 C HN 0.622 nan 8.230 nan 0.000 0.478 152 C N 0.478 119.484 119.300 -0.490 0.000 2.440 152 C HA -0.060 4.356 4.460 -0.073 0.000 0.278 152 C C 2.450 177.351 174.990 -0.148 0.000 1.295 152 C CA 0.626 59.547 59.018 -0.161 0.000 1.738 152 C CB -1.407 26.294 27.740 -0.065 0.000 1.987 152 C HN 0.578 nan 8.230 nan 0.000 0.492 153 I N 1.126 121.591 120.570 -0.176 0.000 2.127 153 I HA -0.257 3.869 4.170 -0.073 0.000 0.241 153 I C 2.432 178.420 176.117 -0.215 0.000 1.075 153 I CA 1.779 62.982 61.300 -0.160 0.000 1.334 153 I CB -0.518 37.396 38.000 -0.143 0.000 1.040 153 I HN 0.311 nan 8.210 nan 0.000 0.405 154 L N 0.006 121.063 121.223 -0.277 0.000 2.131 154 L HA -0.231 4.065 4.340 -0.073 0.000 0.210 154 L C 2.659 179.427 176.870 -0.170 0.000 1.092 154 L CA 1.260 55.859 54.840 -0.402 0.000 0.759 154 L CB -0.641 41.180 42.059 -0.397 0.000 0.903 154 L HN 0.398 nan 8.230 nan 0.000 0.435 155 Q N -0.149 119.578 119.800 -0.122 0.000 2.167 155 Q HA -0.168 4.128 4.340 -0.073 0.000 0.202 155 Q C 2.000 177.843 176.000 -0.263 0.000 0.970 155 Q CA 1.914 57.577 55.803 -0.233 0.000 0.855 155 Q CB 0.080 28.676 28.738 -0.236 0.000 0.911 155 Q HN 0.415 nan 8.270 nan 0.000 0.438 156 T N 0.557 115.000 114.554 -0.185 0.000 2.737 156 T HA -0.100 4.206 4.350 -0.073 0.000 0.265 156 T C 1.815 176.418 174.700 -0.161 0.000 1.038 156 T CA 1.235 63.236 62.100 -0.164 0.000 1.144 156 T CB -0.403 68.396 68.868 -0.115 0.000 0.866 156 T HN 0.471 nan 8.240 nan 0.000 0.434 157 A N 2.086 124.822 122.820 -0.140 0.000 1.908 157 A HA -0.174 4.102 4.320 -0.073 0.000 0.218 157 A C 2.104 179.641 177.584 -0.078 0.000 1.181 157 A CA 1.798 53.784 52.037 -0.085 0.000 0.627 157 A CB -0.685 18.261 19.000 -0.091 0.000 0.818 157 A HN 0.347 nan 8.150 nan 0.000 0.445 158 D N -0.181 120.164 120.400 -0.091 0.000 2.178 158 D HA -0.063 4.533 4.640 -0.073 0.000 0.201 158 D C 2.261 178.160 176.300 -0.669 0.000 0.980 158 D CA 1.419 55.292 54.000 -0.212 0.000 0.842 158 D CB -0.270 40.509 40.800 -0.036 0.000 0.948 158 D HN 0.397 nan 8.370 nan 0.000 0.472 159 S N 0.624 115.971 115.700 -0.588 0.000 2.355 159 S HA -0.122 4.304 4.470 -0.073 0.000 0.222 159 S C 1.852 176.294 174.600 -0.264 0.000 1.031 159 S CA 0.328 58.167 58.200 -0.601 0.000 0.993 159 S CB -0.239 62.741 63.200 -0.368 0.000 0.859 159 S HN 0.161 nan 8.310 nan 0.000 0.453 160 L N 2.551 123.682 121.223 -0.152 0.000 2.042 160 L HA -0.054 4.242 4.340 -0.073 0.000 0.210 160 L C 2.317 179.153 176.870 -0.056 0.000 1.076 160 L CA 1.743 56.557 54.840 -0.042 0.000 0.749 160 L CB -0.744 41.301 42.059 -0.022 0.000 0.893 160 L HN 0.198 nan 8.230 nan 0.000 0.432 161 R N -1.283 119.145 120.500 -0.121 0.000 2.113 161 R HA -0.252 4.044 4.340 -0.073 0.000 0.244 161 R C 2.100 178.267 176.300 -0.222 0.000 1.142 161 R CA 2.499 58.495 56.100 -0.173 0.000 0.953 161 R CB -0.565 29.671 30.300 -0.107 0.000 0.860 161 R HN 0.489 nan 8.270 nan 0.000 0.438 162 W N 0.590 121.748 121.300 -0.236 0.000 2.418 162 W HA -0.085 4.533 4.660 -0.070 0.000 0.292 162 W C 1.982 178.551 176.519 0.083 0.000 1.213 162 W CA -0.034 57.206 57.345 -0.175 0.000 1.283 162 W CB -1.287 27.858 29.460 -0.525 0.000 1.119 162 W HN 0.226 nan 8.180 nan 0.000 0.542 163 L N 1.080 122.507 121.223 0.341 0.000 2.013 163 L HA -0.204 4.092 4.340 -0.073 0.000 0.212 163 L C 2.069 179.055 176.870 0.193 0.000 1.073 163 L CA 2.680 57.701 54.840 0.303 0.000 0.753 163 L CB -1.450 40.715 42.059 0.176 0.000 0.890 163 L HN -0.125 nan 8.230 nan 0.000 0.432 164 T N -0.972 113.650 114.554 0.113 0.000 2.746 164 T HA -0.165 4.141 4.350 -0.073 0.000 0.267 164 T C 1.758 176.614 174.700 0.260 0.000 1.039 164 T CA 1.463 63.633 62.100 0.118 0.000 1.142 164 T CB -0.493 68.402 68.868 0.046 0.000 0.866 164 T HN 0.466 nan 8.240 nan 0.000 0.444 165 H N 1.377 120.640 119.070 0.323 0.000 2.319 165 H HA -0.061 4.452 4.556 -0.072 0.000 0.297 165 H C 2.608 178.169 175.328 0.387 0.000 1.097 165 H CA 1.801 58.105 56.048 0.427 0.000 1.285 165 H CB -1.038 28.989 29.762 0.443 0.000 1.368 165 H HN 0.342 nan 8.280 nan 0.000 0.495 166 T N 0.937 115.764 114.554 0.454 0.000 2.777 166 T HA -0.049 4.257 4.350 -0.073 0.000 0.266 166 T C 2.356 177.159 174.700 0.171 0.000 1.040 166 T CA 1.236 63.477 62.100 0.234 0.000 1.141 166 T CB -0.456 68.451 68.868 0.065 0.000 0.868 166 T HN 0.461 nan 8.240 nan 0.000 0.444 167 A N 0.840 123.749 122.820 0.149 0.000 1.865 167 A HA -0.149 4.127 4.320 -0.073 0.000 0.217 167 A C 2.107 179.782 177.584 0.151 0.000 1.191 167 A CA 1.799 53.896 52.037 0.099 0.000 0.623 167 A CB -1.248 17.791 19.000 0.064 0.000 0.826 167 A HN 0.569 nan 8.150 nan 0.000 0.444 168 Y N 0.213 120.569 120.300 0.094 0.000 2.128 168 Y HA -0.230 4.276 4.550 -0.074 0.000 0.284 168 Y C 2.592 178.474 175.900 -0.031 0.000 1.154 168 Y CA 2.231 60.355 58.100 0.039 0.000 1.149 168 Y CB -0.058 38.416 38.460 0.023 0.000 0.976 168 Y HN 0.147 nan 8.280 nan 0.000 0.505 169 R N -0.528 120.056 120.500 0.140 0.000 2.148 169 R HA -0.075 4.221 4.340 -0.073 0.000 0.223 169 R C 2.101 178.461 176.300 0.099 0.000 1.088 169 R CA 1.449 57.580 56.100 0.052 0.000 0.985 169 R CB -1.077 29.318 30.300 0.159 0.000 0.880 169 R HN 0.371 nan 8.270 nan 0.000 0.451 170 T N -0.027 114.631 114.554 0.173 0.000 2.674 170 T HA -0.180 4.126 4.350 -0.073 0.000 0.265 170 T C 1.677 176.400 174.700 0.037 0.000 1.039 170 T CA 1.879 64.055 62.100 0.127 0.000 1.150 170 T CB -0.416 68.514 68.868 0.103 0.000 0.864 170 T HN 0.417 nan 8.240 nan 0.000 0.427 171 H N 1.164 120.185 119.070 -0.080 0.000 2.319 171 H HA -0.041 4.471 4.556 -0.073 0.000 0.299 171 H C 2.340 177.568 175.328 -0.168 0.000 1.092 171 H CA 2.235 58.202 56.048 -0.134 0.000 1.302 171 H CB -0.234 29.414 29.762 -0.189 0.000 1.373 171 H HN 0.487 nan 8.280 nan 0.000 0.497 172 E N -0.647 119.319 120.200 -0.391 0.000 2.077 172 E HA -0.164 4.142 4.350 -0.073 0.000 0.193 172 E C 2.133 178.594 176.600 -0.231 0.000 0.989 172 E CA 1.074 57.237 56.400 -0.394 0.000 0.800 172 E CB -0.178 29.306 29.700 -0.360 0.000 0.746 172 E HN 0.415 nan 8.360 nan 0.000 0.452 173 L N 1.039 122.194 121.223 -0.114 0.000 2.083 173 L HA -0.151 4.145 4.340 -0.073 0.000 0.209 173 L C 2.454 179.330 176.870 0.010 0.000 1.083 173 L CA 2.206 57.051 54.840 0.009 0.000 0.752 173 L CB -0.715 41.378 42.059 0.056 0.000 0.899 173 L HN 0.258 nan 8.230 nan 0.000 0.433 174 S N -1.368 114.290 115.700 -0.070 0.000 2.442 174 S HA -0.189 4.237 4.470 -0.073 0.000 0.236 174 S C 1.997 176.530 174.600 -0.111 0.000 1.007 174 S CA 1.321 59.488 58.200 -0.056 0.000 0.965 174 S CB -0.824 62.335 63.200 -0.068 0.000 0.773 174 S HN 0.504 nan 8.310 nan 0.000 0.504 175 L N 0.877 121.976 121.223 -0.206 0.000 2.027 175 L HA -0.056 4.240 4.340 -0.073 0.000 0.206 175 L C 2.980 179.734 176.870 -0.193 0.000 1.074 175 L CA 1.628 56.344 54.840 -0.205 0.000 0.745 175 L CB -1.203 40.704 42.059 -0.253 0.000 0.898 175 L HN 0.356 nan 8.230 nan 0.000 0.433 176 T N -1.792 112.618 114.554 -0.240 0.000 2.857 176 T HA -0.109 4.197 4.350 -0.073 0.000 0.266 176 T C 0.021 174.309 174.700 -0.686 0.000 1.048 176 T CA 1.085 62.902 62.100 -0.471 0.000 1.139 176 T CB -0.140 68.390 68.868 -0.564 0.000 0.874 176 T HN 0.148 nan 8.240 nan 0.000 0.455 177 Y N 1.220 121.483 120.300 -0.062 0.000 2.837 177 Y HA 0.311 4.817 4.550 -0.074 0.000 0.356 177 Y C -1.953 173.918 175.900 -0.048 0.000 1.035 177 Y CA -2.588 55.475 58.100 -0.062 0.000 1.165 177 Y CB 1.209 39.608 38.460 -0.101 0.000 1.147 177 Y HN 0.073 nan 8.280 nan 0.000 0.628 178 P HA -0.026 nan 4.420 nan 0.000 0.241 178 P C 0.037 177.379 177.300 0.070 0.000 1.191 178 P CA 0.983 64.103 63.100 0.033 0.000 0.771 178 P CB 0.572 32.271 31.700 -0.001 0.000 0.929 179 D N -0.229 120.232 120.400 0.101 0.000 2.427 179 D HA 0.222 4.818 4.640 -0.073 0.000 0.224 179 D C 1.236 177.637 176.300 0.169 0.000 1.157 179 D CA -0.013 54.061 54.000 0.123 0.000 0.828 179 D CB 0.281 41.152 40.800 0.119 0.000 0.974 179 D HN 0.144 nan 8.370 nan 0.000 0.498 180 A N -0.246 122.666 122.820 0.152 0.000 2.348 180 A HA 0.492 4.768 4.320 -0.073 0.000 0.224 180 A C 1.730 179.431 177.584 0.194 0.000 1.227 180 A CA 0.499 52.636 52.037 0.167 0.000 0.885 180 A CB 0.185 19.185 19.000 -0.001 0.000 0.933 180 A HN 0.196 nan 8.150 nan 0.000 0.506 181 G N -0.630 108.301 108.800 0.218 0.000 2.162 181 G HA2 -0.224 3.692 3.960 -0.073 0.000 0.260 181 G HA3 -0.224 3.692 3.960 -0.073 0.000 0.260 181 G C 0.129 175.147 174.900 0.196 0.000 0.976 181 G CA 0.257 45.575 45.100 0.364 0.000 0.655 181 G HN 0.455 nan 8.290 nan 0.000 0.533 182 L N 0.446 121.740 121.223 0.118 0.000 2.530 182 L HA 0.432 4.728 4.340 -0.073 0.000 0.273 182 L C 1.690 178.588 176.870 0.047 0.000 1.141 182 L CA 1.383 56.270 54.840 0.079 0.000 0.905 182 L CB 0.391 42.486 42.059 0.060 0.000 1.202 182 L HN 1.002 nan 8.230 nan 0.000 0.473 183 G N 2.072 110.894 108.800 0.036 0.000 2.176 183 G HA2 -0.193 3.723 3.960 -0.073 0.000 0.232 183 G HA3 -0.193 3.723 3.960 -0.073 0.000 0.232 183 G C 0.682 175.558 174.900 -0.040 0.000 0.986 183 G CA -0.077 45.029 45.100 0.011 0.000 0.643 183 G HN 0.584 nan 8.290 nan 0.000 0.522 184 E N -0.774 119.364 120.200 -0.102 0.000 2.500 184 E HA 0.174 4.480 4.350 -0.073 0.000 0.217 184 E C 1.088 177.455 176.600 -0.389 0.000 0.848 184 E CA 0.128 56.364 56.400 -0.274 0.000 1.217 184 E CB 0.170 29.636 29.700 -0.391 0.000 1.217 184 E HN 0.634 nan 8.360 nan 0.000 0.573 185 H N -0.117 118.976 119.070 0.039 0.000 2.893 185 H HA 0.253 4.765 4.556 -0.073 0.000 0.270 185 H C 0.880 176.220 175.328 0.020 0.000 1.095 185 H CA 0.159 56.226 56.048 0.031 0.000 1.186 185 H CB 0.971 30.756 29.762 0.037 0.000 1.562 185 H HN 0.033 nan 8.280 nan 0.000 0.536 186 E N 1.308 121.569 120.200 0.101 0.000 2.110 186 E HA -0.117 4.189 4.350 -0.073 0.000 0.193 186 E C 2.310 178.872 176.600 -0.063 0.000 0.988 186 E CA 0.703 57.143 56.400 0.068 0.000 0.804 186 E CB 0.170 29.960 29.700 0.151 0.000 0.745 186 E HN 0.280 nan 8.360 nan 0.000 0.458 187 R N 0.816 121.288 120.500 -0.047 0.000 2.073 187 R HA -0.178 4.118 4.340 -0.073 0.000 0.234 187 R C 2.234 178.433 176.300 -0.168 0.000 1.134 187 R CA 1.748 57.668 56.100 -0.299 0.000 0.952 187 R CB -0.117 30.138 30.300 -0.076 0.000 0.850 187 R HN 0.200 nan 8.270 nan 0.000 0.433 188 E N 0.260 120.439 120.200 -0.034 0.000 2.110 188 E HA -0.197 4.109 4.350 -0.073 0.000 0.193 188 E C 2.050 178.648 176.600 -0.002 0.000 0.988 188 E CA 1.191 57.593 56.400 0.003 0.000 0.804 188 E CB -0.008 29.732 29.700 0.068 0.000 0.745 188 E HN 0.388 nan 8.360 nan 0.000 0.458 189 L N 0.145 121.369 121.223 0.001 0.000 2.005 189 L HA -0.167 4.129 4.340 -0.073 0.000 0.207 189 L C 2.545 179.398 176.870 -0.028 0.000 1.072 189 L CA 1.277 56.143 54.840 0.043 0.000 0.744 189 L CB -0.745 41.356 42.059 0.071 0.000 0.895 189 L HN 0.446 nan 8.230 nan 0.000 0.433 190 W N 1.737 122.727 121.300 -0.517 0.000 2.321 190 W HA -0.249 4.367 4.660 -0.074 0.000 0.306 190 W C 2.028 178.412 176.519 -0.224 0.000 1.217 190 W CA 1.997 59.017 57.345 -0.543 0.000 1.257 190 W CB 0.024 28.973 29.460 -0.853 0.000 1.145 190 W HN 0.276 nan 8.180 nan 0.000 0.509 191 E N -0.408 119.695 120.200 -0.163 0.000 2.216 191 E HA -0.134 4.172 4.350 -0.073 0.000 0.192 191 E C 1.888 178.413 176.600 -0.124 0.000 0.988 191 E CA 0.962 57.248 56.400 -0.189 0.000 0.834 191 E CB 0.046 29.687 29.700 -0.098 0.000 0.772 191 E HN 0.278 nan 8.360 nan 0.000 0.479 192 K N 0.029 120.398 120.400 -0.052 0.000 2.511 192 K HA 0.069 4.345 4.320 -0.073 0.000 0.206 192 K C 0.200 176.813 176.600 0.022 0.000 1.333 192 K CA -0.138 56.138 56.287 -0.019 0.000 0.957 192 K CB 0.794 33.288 32.500 -0.009 0.000 1.172 192 K HN -0.157 nan 8.250 nan 0.000 0.547 193 E N 2.372 122.628 120.200 0.093 0.000 2.366 193 E HA 0.025 4.331 4.350 -0.073 0.000 0.266 193 E C -2.117 174.540 176.600 0.096 0.000 1.015 193 E CA -1.959 54.523 56.400 0.136 0.000 0.906 193 E CB 1.113 30.992 29.700 0.298 0.000 0.979 193 E HN -0.134 nan 8.360 nan 0.000 0.443 194 P HA -0.124 nan 4.420 nan 0.000 0.216 194 P C 1.026 178.299 177.300 -0.044 0.000 1.150 194 P CA 1.654 64.743 63.100 -0.017 0.000 0.843 194 P CB 0.177 31.857 31.700 -0.032 0.000 0.787 195 G N -1.942 106.799 108.800 -0.099 0.000 2.470 195 G HA2 -0.214 3.702 3.960 -0.073 0.000 0.220 195 G HA3 -0.214 3.702 3.960 -0.073 0.000 0.220 195 G C 0.891 175.614 174.900 -0.295 0.000 1.121 195 G CA 0.288 45.247 45.100 -0.236 0.000 0.766 195 G HN 0.314 nan 8.290 nan 0.000 0.553 196 W N -0.131 121.180 121.300 0.019 0.000 3.077 196 W HA 0.240 4.856 4.660 -0.072 0.000 0.266 196 W C 2.409 178.821 176.519 -0.179 0.000 1.300 196 W CA -0.236 57.108 57.345 -0.002 0.000 1.586 196 W CB 0.451 29.922 29.460 0.018 0.000 1.103 196 W HN 0.063 nan 8.180 nan 0.000 0.652 197 Q N -0.119 119.684 119.800 0.005 0.000 2.172 197 Q HA -0.004 4.292 4.340 -0.073 0.000 0.200 197 Q C 2.360 178.305 176.000 -0.091 0.000 0.964 197 Q CA 1.563 57.306 55.803 -0.099 0.000 0.855 197 Q CB -1.217 27.473 28.738 -0.080 0.000 0.918 197 Q HN 0.399 nan 8.270 nan 0.000 0.444 198 G N 0.954 109.730 108.800 -0.039 0.000 2.446 198 G HA2 -0.216 3.700 3.960 -0.073 0.000 0.217 198 G HA3 -0.216 3.700 3.960 -0.073 0.000 0.217 198 G C 1.549 176.451 174.900 0.004 0.000 1.168 198 G CA 0.627 45.718 45.100 -0.015 0.000 0.771 198 G HN 0.290 nan 8.290 nan 0.000 0.551 199 L N -0.331 120.914 121.223 0.037 0.000 2.046 199 L HA -0.015 4.281 4.340 -0.073 0.000 0.208 199 L C 2.935 179.812 176.870 0.010 0.000 1.077 199 L CA 1.410 56.317 54.840 0.111 0.000 0.747 199 L CB -0.336 41.910 42.059 0.312 0.000 0.896 199 L HN 0.179 nan 8.230 nan 0.000 0.432 200 R N 0.157 120.455 120.500 -0.337 0.000 2.075 200 R HA -0.207 4.089 4.340 -0.073 0.000 0.232 200 R C 2.284 178.472 176.300 -0.187 0.000 1.126 200 R CA 1.668 57.415 56.100 -0.590 0.000 0.963 200 R CB -0.132 29.516 30.300 -1.087 0.000 0.858 200 R HN 0.345 nan 8.270 nan 0.000 0.435 201 E N 0.211 120.332 120.200 -0.133 0.000 2.051 201 E HA -0.237 4.069 4.350 -0.073 0.000 0.192 201 E C 1.969 178.588 176.600 0.032 0.000 0.991 201 E CA 1.334 57.705 56.400 -0.048 0.000 0.799 201 E CB -0.120 29.551 29.700 -0.048 0.000 0.748 201 E HN 0.258 nan 8.360 nan 0.000 0.449 202 L N 0.687 121.948 121.223 0.063 0.000 1.997 202 L HA -0.256 4.040 4.340 -0.073 0.000 0.216 202 L C 2.285 179.252 176.870 0.162 0.000 1.074 202 L CA 1.993 56.924 54.840 0.151 0.000 0.763 202 L CB -0.468 41.675 42.059 0.140 0.000 0.890 202 L HN 0.263 nan 8.230 nan 0.000 0.434 203 M N -0.927 118.757 119.600 0.139 0.000 2.200 203 M HA -0.131 4.305 4.480 -0.073 0.000 0.265 203 M C 2.206 178.566 176.300 0.100 0.000 1.066 203 M CA 1.359 56.743 55.300 0.140 0.000 1.127 203 M CB -1.239 31.519 32.600 0.263 0.000 1.379 203 M HN 0.366 nan 8.290 nan 0.000 0.420 204 E N 0.256 120.513 120.200 0.096 0.000 2.085 204 E HA -0.197 4.109 4.350 -0.073 0.000 0.194 204 E C 2.073 178.692 176.600 0.032 0.000 0.994 204 E CA 1.188 57.623 56.400 0.059 0.000 0.801 204 E CB -0.041 29.680 29.700 0.035 0.000 0.743 204 E HN 0.500 nan 8.360 nan 0.000 0.453 205 K N 0.457 120.906 120.400 0.081 0.000 2.057 205 K HA -0.143 4.133 4.320 -0.073 0.000 0.206 205 K C 2.324 179.046 176.600 0.203 0.000 1.050 205 K CA 0.795 57.170 56.287 0.148 0.000 0.935 205 K CB -0.047 32.569 32.500 0.192 0.000 0.715 205 K HN 0.031 nan 8.250 nan 0.000 0.439 206 Q N 1.254 121.111 119.800 0.096 0.000 2.084 206 Q HA -0.107 4.189 4.340 -0.073 0.000 0.202 206 Q C 1.929 177.752 176.000 -0.295 0.000 0.978 206 Q CA 1.358 56.983 55.803 -0.297 0.000 0.844 206 Q CB -0.067 28.434 28.738 -0.395 0.000 0.898 206 Q HN 0.349 nan 8.270 nan 0.000 0.426 207 L N 0.628 121.736 121.223 -0.193 0.000 2.549 207 L HA -0.083 4.213 4.340 -0.073 0.000 0.229 207 L C 1.569 178.185 176.870 -0.424 0.000 1.158 207 L CA 1.381 56.086 54.840 -0.226 0.000 0.842 207 L CB -0.152 41.853 42.059 -0.090 0.000 0.952 207 L HN 0.246 nan 8.230 nan 0.000 0.452 208 T N -4.279 109.960 114.554 -0.524 0.000 3.182 208 T HA 0.415 4.721 4.350 -0.073 0.000 0.277 208 T C 0.486 174.582 174.700 -1.007 0.000 1.013 208 T CA -0.129 61.370 62.100 -1.003 0.000 0.900 208 T CB 0.370 68.969 68.868 -0.449 0.000 1.098 208 T HN 0.100 nan 8.240 nan 0.000 0.543 209 A N 1.005 123.414 122.820 -0.684 0.000 2.527 209 A HA 0.661 4.937 4.320 -0.073 0.000 0.313 209 A C 0.403 177.668 177.584 -0.532 0.000 1.410 209 A CA -0.681 51.076 52.037 -0.465 0.000 1.060 209 A CB -0.747 18.101 19.000 -0.254 0.000 1.137 209 A HN 0.558 nan 8.150 nan 0.000 0.542 210 F N 0.731 120.486 119.950 -0.324 0.000 2.664 210 F HA 0.012 4.498 4.527 -0.068 0.000 0.296 210 F C 1.365 177.029 175.800 -0.226 0.000 1.125 210 F CA -0.164 57.542 58.000 -0.490 0.000 1.444 210 F CB 0.348 38.604 39.000 -1.239 0.000 1.114 210 F HN 0.525 nan 8.300 nan 0.000 0.576 211 D N 1.740 122.179 120.400 0.065 0.000 2.450 211 D HA -0.148 4.448 4.640 -0.073 0.000 0.247 211 D C 1.136 177.465 176.300 0.048 0.000 1.162 211 D CA -0.015 54.091 54.000 0.177 0.000 0.879 211 D CB 0.591 41.450 40.800 0.098 0.000 1.163 211 D HN 0.460 nan 8.370 nan 0.000 0.472 212 W N 4.720 126.033 121.300 0.022 0.000 2.321 212 W HA -0.150 4.467 4.660 -0.073 0.000 0.306 212 W C 1.137 177.596 176.519 -0.100 0.000 1.217 212 W CA 1.144 58.443 57.345 -0.078 0.000 1.257 212 W CB -1.014 28.352 29.460 -0.156 0.000 1.145 212 W HN 0.457 nan 8.180 nan 0.000 0.509 213 G N 1.022 109.030 108.800 -1.320 0.000 2.404 213 G HA2 -0.345 3.571 3.960 -0.073 0.000 0.215 213 G HA3 -0.345 3.571 3.960 -0.073 0.000 0.215 213 G C 1.527 175.789 174.900 -1.065 0.000 1.174 213 G CA 1.216 45.508 45.100 -1.348 0.000 0.780 213 G HN 0.501 nan 8.290 nan 0.000 0.537 214 E N 0.422 119.711 120.200 -1.517 0.000 2.110 214 E HA -0.064 4.242 4.350 -0.073 0.000 0.193 214 E C 2.755 178.833 176.600 -0.870 0.000 0.988 214 E CA 0.984 56.341 56.400 -1.738 0.000 0.804 214 E CB -0.221 28.608 29.700 -1.451 0.000 0.745 214 E HN 0.341 nan 8.360 nan 0.000 0.458 215 A N 0.688 123.203 122.820 -0.509 0.000 1.877 215 A HA -0.185 4.091 4.320 -0.073 0.000 0.216 215 A C 1.993 179.435 177.584 -0.237 0.000 1.186 215 A CA 1.410 53.279 52.037 -0.280 0.000 0.620 215 A CB -0.896 18.146 19.000 0.071 0.000 0.822 215 A HN 0.529 nan 8.150 nan 0.000 0.443 216 F N 0.836 120.613 119.950 -0.288 0.000 2.075 216 F HA -0.146 4.336 4.527 -0.074 0.000 0.297 216 F C 2.182 177.829 175.800 -0.255 0.000 1.113 216 F CA 2.082 59.968 58.000 -0.190 0.000 1.218 216 F CB -0.594 38.330 39.000 -0.128 0.000 0.984 216 F HN 0.016 nan 8.300 nan 0.000 0.472 217 V N 0.763 120.316 119.914 -0.603 0.000 2.307 217 V HA -0.289 3.787 4.120 -0.073 0.000 0.245 217 V C 2.745 178.517 176.094 -0.537 0.000 1.045 217 V CA 2.089 64.035 62.300 -0.589 0.000 1.024 217 V CB -1.179 30.569 31.823 -0.127 0.000 0.651 217 V HN 0.611 nan 8.190 nan 0.000 0.449 218 S N 0.389 115.701 115.700 -0.646 0.000 2.356 218 S HA -0.208 4.218 4.470 -0.073 0.000 0.223 218 S C 1.966 176.223 174.600 -0.572 0.000 1.032 218 S CA 1.776 59.483 58.200 -0.823 0.000 1.005 218 S CB -0.652 61.535 63.200 -1.687 0.000 0.867 218 S HN 0.386 nan 8.310 nan 0.000 0.449 219 L N 2.165 123.092 121.223 -0.494 0.000 2.005 219 L HA 0.131 4.427 4.340 -0.073 0.000 0.207 219 L C 1.688 178.385 176.870 -0.289 0.000 1.072 219 L CA 2.003 56.653 54.840 -0.317 0.000 0.744 219 L CB -0.985 40.950 42.059 -0.208 0.000 0.895 219 L HN 0.193 nan 8.230 nan 0.000 0.433 220 N N -1.534 116.900 118.700 -0.443 0.000 2.405 220 N HA 0.135 4.831 4.740 -0.073 0.000 0.175 220 N C 1.399 176.658 175.510 -0.419 0.000 1.051 220 N CA 0.655 53.433 53.050 -0.454 0.000 0.899 220 N CB 0.192 38.287 38.487 -0.654 0.000 1.000 220 N HN 0.305 nan 8.380 nan 0.000 0.451 221 L N -0.927 120.026 121.223 -0.449 0.000 2.590 221 L HA 0.265 4.561 4.340 -0.073 0.000 0.227 221 L C 0.806 177.588 176.870 -0.147 0.000 1.099 221 L CA 0.177 54.849 54.840 -0.280 0.000 0.872 221 L CB 0.509 42.397 42.059 -0.285 0.000 1.088 221 L HN -0.036 nan 8.230 nan 0.000 0.479 222 V N -2.237 117.588 119.914 -0.148 0.000 3.658 222 V HA 0.029 4.105 4.120 -0.073 0.000 0.197 222 V C 1.945 178.022 176.094 -0.029 0.000 1.295 222 V CA 0.257 62.525 62.300 -0.052 0.000 1.298 222 V CB 0.866 32.687 31.823 -0.004 0.000 1.347 222 V HN -0.090 nan 8.190 nan 0.000 0.548 223 V N 0.686 120.561 119.914 -0.065 0.000 2.255 223 V HA -0.280 3.796 4.120 -0.073 0.000 0.247 223 V C 2.403 178.509 176.094 0.019 0.000 1.051 223 V CA 2.531 64.820 62.300 -0.018 0.000 1.018 223 V CB -0.734 31.059 31.823 -0.050 0.000 0.641 223 V HN 0.483 nan 8.190 nan 0.000 0.445 224 K N -0.242 120.164 120.400 0.010 0.000 2.097 224 K HA -0.107 4.169 4.320 -0.073 0.000 0.205 224 K C -0.111 176.554 176.600 0.110 0.000 1.050 224 K CA 1.684 58.027 56.287 0.094 0.000 0.938 224 K CB -1.152 31.413 32.500 0.107 0.000 0.718 224 K HN 0.463 nan 8.250 nan 0.000 0.442 225 P HA -0.159 nan 4.420 nan 0.000 0.219 225 P C 1.265 178.603 177.300 0.064 0.000 1.150 225 P CA 0.939 64.078 63.100 0.065 0.000 0.814 225 P CB 0.024 31.742 31.700 0.030 0.000 0.787 226 M N -0.584 119.043 119.600 0.046 0.000 2.159 226 M HA -0.119 4.317 4.480 -0.073 0.000 0.263 226 M C 1.788 178.100 176.300 0.021 0.000 1.063 226 M CA 1.833 57.155 55.300 0.037 0.000 1.110 226 M CB -1.086 31.535 32.600 0.034 0.000 1.374 226 M HN -0.094 nan 8.290 nan 0.000 0.411 227 I N -0.325 120.257 120.570 0.020 0.000 2.226 227 I HA -0.269 3.857 4.170 -0.073 0.000 0.245 227 I C 2.346 178.439 176.117 -0.039 0.000 1.100 227 I CA 0.872 62.133 61.300 -0.064 0.000 1.374 227 I CB -0.524 37.454 38.000 -0.036 0.000 1.057 227 I HN 0.071 nan 8.210 nan 0.000 0.413 228 V N 0.712 120.714 119.914 0.147 0.000 2.255 228 V HA -0.265 3.811 4.120 -0.073 0.000 0.247 228 V C 2.437 178.638 176.094 0.178 0.000 1.051 228 V CA 1.879 64.342 62.300 0.271 0.000 1.018 228 V CB -0.565 31.392 31.823 0.225 0.000 0.641 228 V HN 0.417 nan 8.190 nan 0.000 0.445 229 E N -0.410 119.855 120.200 0.107 0.000 2.230 229 E HA -0.013 4.293 4.350 -0.073 0.000 0.192 229 E C 2.185 178.834 176.600 0.081 0.000 0.987 229 E CA 1.066 57.519 56.400 0.088 0.000 0.841 229 E CB 0.115 29.855 29.700 0.067 0.000 0.783 229 E HN 0.550 nan 8.360 nan 0.000 0.481 230 S N -0.619 115.114 115.700 0.054 0.000 2.559 230 S HA 0.296 4.722 4.470 -0.073 0.000 0.226 230 S C 1.716 176.333 174.600 0.029 0.000 1.030 230 S CA -0.243 57.990 58.200 0.054 0.000 0.956 230 S CB 0.804 64.026 63.200 0.038 0.000 0.900 230 S HN 0.078 nan 8.310 nan 0.000 0.510 231 I N -0.671 119.858 120.570 -0.069 0.000 3.534 231 I HA 0.195 4.321 4.170 -0.073 0.000 0.251 231 I C 1.334 177.478 176.117 0.044 0.000 1.136 231 I CA 0.417 61.600 61.300 -0.195 0.000 1.475 231 I CB -0.157 37.518 38.000 -0.542 0.000 1.526 231 I HN 0.158 nan 8.210 nan 0.000 0.454 232 F N 1.814 121.803 119.950 0.066 0.000 2.113 232 F HA -0.165 4.317 4.527 -0.074 0.000 0.297 232 F C 2.535 178.387 175.800 0.086 0.000 1.103 232 F CA 1.325 59.367 58.000 0.070 0.000 1.248 232 F CB -0.085 38.908 39.000 -0.012 0.000 0.999 232 F HN -0.111 nan 8.300 nan 0.000 0.475 233 K N -0.288 120.279 120.400 0.278 0.000 2.025 233 K HA -0.111 4.165 4.320 -0.073 0.000 0.207 233 K C -0.740 175.963 176.600 0.172 0.000 1.049 233 K CA 1.370 57.764 56.287 0.179 0.000 0.933 233 K CB -1.331 31.245 32.500 0.127 0.000 0.714 233 K HN 0.164 nan 8.250 nan 0.000 0.438 234 P HA -0.150 nan 4.420 nan 0.000 0.218 234 P C 1.145 178.589 177.300 0.240 0.000 1.149 234 P CA 0.771 63.984 63.100 0.188 0.000 0.817 234 P CB 0.154 31.971 31.700 0.196 0.000 0.785 235 L N -0.164 121.238 121.223 0.300 0.000 2.046 235 L HA -0.188 4.108 4.340 -0.073 0.000 0.208 235 L C 2.383 179.443 176.870 0.317 0.000 1.077 235 L CA 1.895 56.952 54.840 0.361 0.000 0.747 235 L CB -1.644 40.669 42.059 0.423 0.000 0.896 235 L HN -0.010 nan 8.230 nan 0.000 0.432 236 Q N -1.516 118.435 119.800 0.252 0.000 2.112 236 Q HA -0.293 4.003 4.340 -0.073 0.000 0.206 236 Q C 2.212 178.321 176.000 0.182 0.000 0.987 236 Q CA 1.868 57.784 55.803 0.189 0.000 0.858 236 Q CB -0.030 28.786 28.738 0.130 0.000 0.905 236 Q HN 0.459 nan 8.270 nan 0.000 0.420 237 Q N -0.041 119.860 119.800 0.169 0.000 2.020 237 Q HA -0.167 4.129 4.340 -0.073 0.000 0.202 237 Q C 2.061 178.175 176.000 0.190 0.000 0.982 237 Q CA 1.307 57.207 55.803 0.161 0.000 0.838 237 Q CB -0.271 28.541 28.738 0.123 0.000 0.899 237 Q HN 0.285 nan 8.270 nan 0.000 0.423 238 Q N -0.094 119.818 119.800 0.187 0.000 2.112 238 Q HA -0.119 4.177 4.340 -0.073 0.000 0.206 238 Q C 1.991 177.931 176.000 -0.100 0.000 0.987 238 Q CA 1.695 57.593 55.803 0.158 0.000 0.858 238 Q CB -0.710 28.239 28.738 0.351 0.000 0.905 238 Q HN 0.417 nan 8.270 nan 0.000 0.420 239 A N -0.240 122.561 122.820 -0.033 0.000 1.877 239 A HA -0.190 4.086 4.320 -0.073 0.000 0.216 239 A C 1.950 179.366 177.584 -0.279 0.000 1.186 239 A CA 1.381 53.227 52.037 -0.318 0.000 0.620 239 A CB -1.211 17.823 19.000 0.056 0.000 0.822 239 A HN 0.544 nan 8.150 nan 0.000 0.443 240 W N 0.859 122.056 121.300 -0.172 0.000 2.342 240 W HA -0.176 4.440 4.660 -0.074 0.000 0.297 240 W C 1.911 178.332 176.519 -0.163 0.000 1.213 240 W CA 1.935 59.203 57.345 -0.129 0.000 1.251 240 W CB -0.055 29.372 29.460 -0.056 0.000 1.136 240 W HN 0.472 nan 8.180 nan 0.000 0.526 241 E N -0.813 119.339 120.200 -0.080 0.000 2.338 241 E HA -0.160 4.146 4.350 -0.073 0.000 0.197 241 E C 0.679 177.051 176.600 -0.380 0.000 1.007 241 E CA 0.873 57.146 56.400 -0.212 0.000 0.849 241 E CB -0.233 29.461 29.700 -0.011 0.000 0.774 241 E HN 0.376 nan 8.360 nan 0.000 0.506 242 N N 0.238 118.613 118.700 -0.542 0.000 2.282 242 N HA 0.047 4.743 4.740 -0.073 0.000 0.240 242 N C -0.461 174.665 175.510 -0.640 0.000 1.182 242 N CA -0.109 52.556 53.050 -0.643 0.000 0.874 242 N CB 0.614 38.462 38.487 -1.064 0.000 1.126 242 N HN -0.024 nan 8.380 nan 0.000 0.516 243 N N 1.107 119.478 118.700 -0.548 0.000 2.714 243 N HA -0.235 4.461 4.740 -0.073 0.000 0.250 243 N C -1.386 173.923 175.510 -0.334 0.000 1.117 243 N CA 0.587 53.389 53.050 -0.413 0.000 0.719 243 N CB -0.808 37.486 38.487 -0.321 0.000 1.081 243 N HN 0.320 nan 8.380 nan 0.000 0.557 244 D N -0.502 119.660 120.400 -0.396 0.000 2.428 244 D HA 0.245 4.841 4.640 -0.073 0.000 0.221 244 D C 1.193 177.565 176.300 0.119 0.000 1.123 244 D CA 0.387 54.330 54.000 -0.094 0.000 0.869 244 D CB 0.465 41.159 40.800 -0.177 0.000 1.032 244 D HN 0.362 nan 8.370 nan 0.000 0.506 245 T N 1.010 115.801 114.554 0.394 0.000 3.044 245 T HA -0.036 4.270 4.350 -0.073 0.000 0.250 245 T C 1.706 176.379 174.700 -0.044 0.000 1.081 245 T CA -0.183 62.064 62.100 0.246 0.000 1.040 245 T CB 0.147 69.233 68.868 0.364 0.000 0.962 245 T HN 0.250 nan 8.240 nan 0.000 0.506 246 L N 0.883 121.882 121.223 -0.373 0.000 2.023 246 L HA 0.315 4.611 4.340 -0.073 0.000 0.205 246 L C 2.169 178.819 176.870 -0.366 0.000 1.073 246 L CA 1.292 55.592 54.840 -0.901 0.000 0.745 246 L CB -1.140 40.206 42.059 -1.187 0.000 0.900 246 L HN 0.248 nan 8.230 nan 0.000 0.435 247 L N 0.490 121.636 121.223 -0.127 0.000 2.043 247 L HA -0.122 4.174 4.340 -0.073 0.000 0.212 247 L C -0.573 176.307 176.870 0.017 0.000 1.075 247 L CA 2.223 57.059 54.840 -0.007 0.000 0.752 247 L CB -1.850 40.270 42.059 0.103 0.000 0.891 247 L HN 0.207 nan 8.230 nan 0.000 0.432 248 P HA -0.133 nan 4.420 nan 0.000 0.217 248 P C 2.074 179.364 177.300 -0.018 0.000 1.150 248 P CA 1.387 64.510 63.100 0.039 0.000 0.832 248 P CB -0.002 31.748 31.700 0.083 0.000 0.787 249 L N -1.663 119.520 121.223 -0.066 0.000 2.109 249 L HA -0.125 4.171 4.340 -0.073 0.000 0.207 249 L C 2.327 179.117 176.870 -0.132 0.000 1.086 249 L CA 0.783 55.579 54.840 -0.074 0.000 0.760 249 L CB -0.973 41.017 42.059 -0.115 0.000 0.910 249 L HN -0.006 nan 8.230 nan 0.000 0.437 250 L N 0.314 121.424 121.223 -0.188 0.000 1.994 250 L HA -0.193 4.103 4.340 -0.073 0.000 0.208 250 L C 2.325 179.080 176.870 -0.193 0.000 1.071 250 L CA 1.823 56.530 54.840 -0.221 0.000 0.745 250 L CB -0.405 41.596 42.059 -0.097 0.000 0.892 250 L HN 0.089 nan 8.230 nan 0.000 0.431 251 I N -0.316 120.175 120.570 -0.132 0.000 2.286 251 I HA -0.273 3.853 4.170 -0.073 0.000 0.248 251 I C 1.959 177.890 176.117 -0.310 0.000 1.115 251 I CA 1.221 62.375 61.300 -0.244 0.000 1.392 251 I CB -0.587 37.368 38.000 -0.075 0.000 1.065 251 I HN 0.319 nan 8.210 nan 0.000 0.418 252 D N 0.150 120.453 120.400 -0.162 0.000 2.144 252 D HA -0.173 4.423 4.640 -0.073 0.000 0.199 252 D C 2.284 178.507 176.300 -0.128 0.000 0.984 252 D CA 1.306 55.230 54.000 -0.126 0.000 0.834 252 D CB -0.077 40.695 40.800 -0.046 0.000 0.955 252 D HN 0.170 nan 8.370 nan 0.000 0.465 253 S N 0.128 115.767 115.700 -0.102 0.000 2.355 253 S HA -0.157 4.269 4.470 -0.073 0.000 0.222 253 S C 1.869 176.411 174.600 -0.096 0.000 1.031 253 S CA 1.086 59.259 58.200 -0.045 0.000 0.993 253 S CB 0.008 63.202 63.200 -0.010 0.000 0.859 253 S HN 0.242 nan 8.310 nan 0.000 0.453 254 Q N 0.381 120.019 119.800 -0.271 0.000 2.124 254 Q HA -0.031 4.265 4.340 -0.073 0.000 0.202 254 Q C 2.235 177.921 176.000 -0.523 0.000 0.977 254 Q CA 1.358 56.861 55.803 -0.500 0.000 0.850 254 Q CB -0.328 27.686 28.738 -1.208 0.000 0.901 254 Q HN 0.501 nan 8.270 nan 0.000 0.429 255 L N 0.786 121.678 121.223 -0.551 0.000 2.131 255 L HA -0.212 4.084 4.340 -0.073 0.000 0.210 255 L C 2.531 179.317 176.870 -0.140 0.000 1.092 255 L CA 1.174 55.803 54.840 -0.351 0.000 0.759 255 L CB -0.387 41.504 42.059 -0.281 0.000 0.903 255 L HN 0.198 nan 8.230 nan 0.000 0.435 256 K N 0.203 120.542 120.400 -0.102 0.000 2.057 256 K HA -0.210 4.066 4.320 -0.073 0.000 0.207 256 K C 1.652 178.233 176.600 -0.032 0.000 1.049 256 K CA 1.813 58.071 56.287 -0.047 0.000 0.931 256 K CB 0.015 32.493 32.500 -0.036 0.000 0.714 256 K HN 0.225 nan 8.250 nan 0.000 0.440 257 D N 0.549 120.955 120.400 0.011 0.000 2.092 257 D HA -0.174 4.422 4.640 -0.073 0.000 0.193 257 D C 1.869 177.976 176.300 -0.321 0.000 0.994 257 D CA 1.615 55.595 54.000 -0.033 0.000 0.828 257 D CB -0.448 40.544 40.800 0.320 0.000 0.963 257 D HN 0.383 nan 8.370 nan 0.000 0.450 258 A N 0.776 123.619 122.820 0.038 0.000 1.940 258 A HA -0.230 4.046 4.320 -0.073 0.000 0.219 258 A C 2.134 179.740 177.584 0.035 0.000 1.176 258 A CA 2.010 54.135 52.037 0.147 0.000 0.631 258 A CB -0.532 18.643 19.000 0.291 0.000 0.814 258 A HN 0.161 nan 8.150 nan 0.000 0.446 259 E N 0.010 120.212 120.200 0.003 0.000 2.150 259 E HA -0.157 4.149 4.350 -0.073 0.000 0.193 259 E C 2.087 178.713 176.600 0.043 0.000 0.985 259 E CA 1.314 57.730 56.400 0.027 0.000 0.814 259 E CB -0.275 29.434 29.700 0.015 0.000 0.752 259 E HN 0.593 nan 8.360 nan 0.000 0.466 260 R N -0.886 119.620 120.500 0.010 0.000 2.081 260 R HA -0.153 4.143 4.340 -0.073 0.000 0.235 260 R C 2.090 178.555 176.300 0.275 0.000 1.131 260 R CA 1.871 58.040 56.100 0.114 0.000 0.960 260 R CB -0.356 30.004 30.300 0.100 0.000 0.856 260 R HN 0.456 nan 8.270 nan 0.000 0.436 261 H N -1.087 118.136 119.070 0.255 0.000 2.353 261 H HA -0.087 4.425 4.556 -0.072 0.000 0.300 261 H C 2.376 177.591 175.328 -0.188 0.000 1.090 261 H CA 1.177 57.311 56.048 0.143 0.000 1.327 261 H CB -0.027 29.832 29.762 0.161 0.000 1.383 261 H HN 0.227 nan 8.280 nan 0.000 0.508 262 S N 0.649 116.388 115.700 0.065 0.000 2.359 262 S HA -0.236 4.190 4.470 -0.073 0.000 0.224 262 S C 2.216 176.821 174.600 0.009 0.000 1.035 262 S CA 1.524 59.721 58.200 -0.006 0.000 1.018 262 S CB -0.094 63.132 63.200 0.043 0.000 0.876 262 S HN 0.353 nan 8.310 nan 0.000 0.448 263 R N 0.395 120.951 120.500 0.094 0.000 2.070 263 R HA -0.098 4.198 4.340 -0.073 0.000 0.233 263 R C 2.599 179.052 176.300 0.256 0.000 1.137 263 R CA 1.983 58.175 56.100 0.154 0.000 0.945 263 R CB -0.705 29.691 30.300 0.161 0.000 0.845 263 R HN 0.832 nan 8.270 nan 0.000 0.430 264 W N 0.311 121.758 121.300 0.245 0.000 2.363 264 W HA -0.084 4.532 4.660 -0.073 0.000 0.296 264 W C 1.287 178.027 176.519 0.368 0.000 1.212 264 W CA 0.886 58.430 57.345 0.332 0.000 1.260 264 W CB -0.716 28.948 29.460 0.339 0.000 1.131 264 W HN 0.040 nan 8.180 nan 0.000 0.530 265 S N 1.449 116.974 115.700 -0.291 0.000 2.368 265 S HA -0.166 4.260 4.470 -0.073 0.000 0.224 265 S C 1.766 176.476 174.600 0.183 0.000 1.029 265 S CA 1.813 59.869 58.200 -0.240 0.000 0.988 265 S CB -0.345 62.593 63.200 -0.437 0.000 0.838 265 S HN 0.273 nan 8.310 nan 0.000 0.462 266 K N 1.285 121.770 120.400 0.143 0.000 2.097 266 K HA 0.064 4.340 4.320 -0.073 0.000 0.205 266 K C 2.366 179.129 176.600 0.273 0.000 1.050 266 K CA 1.003 57.402 56.287 0.187 0.000 0.938 266 K CB -0.279 32.302 32.500 0.134 0.000 0.718 266 K HN 0.320 nan 8.250 nan 0.000 0.442 267 A N 1.240 124.270 122.820 0.349 0.000 1.933 267 A HA -0.161 4.115 4.320 -0.073 0.000 0.218 267 A C 2.039 179.988 177.584 0.609 0.000 1.175 267 A CA 1.161 53.473 52.037 0.458 0.000 0.628 267 A CB -0.427 18.863 19.000 0.484 0.000 0.814 267 A HN 0.227 nan 8.150 nan 0.000 0.444 268 L N -0.269 121.271 121.223 0.528 0.000 2.056 268 L HA -0.062 4.234 4.340 -0.073 0.000 0.207 268 L C 2.393 179.477 176.870 0.358 0.000 1.078 268 L CA 1.696 56.671 54.840 0.226 0.000 0.749 268 L CB -0.574 41.285 42.059 -0.334 0.000 0.901 268 L HN 0.143 nan 8.230 nan 0.000 0.433 269 V N -0.024 120.114 119.914 0.374 0.000 2.287 269 V HA -0.339 3.737 4.120 -0.073 0.000 0.248 269 V C 2.679 178.966 176.094 0.322 0.000 1.053 269 V CA 2.147 64.662 62.300 0.358 0.000 1.027 269 V CB -0.655 31.347 31.823 0.299 0.000 0.646 269 V HN 0.513 nan 8.190 nan 0.000 0.447 270 K N -0.671 119.914 120.400 0.308 0.000 2.044 270 K HA -0.309 3.967 4.320 -0.073 0.000 0.210 270 K C 2.233 179.013 176.600 0.300 0.000 1.049 270 K CA 2.353 58.803 56.287 0.271 0.000 0.927 270 K CB -0.317 32.332 32.500 0.249 0.000 0.713 270 K HN 0.623 nan 8.250 nan 0.000 0.443 271 H N -0.181 119.061 119.070 0.287 0.000 2.319 271 H HA -0.091 4.421 4.556 -0.073 0.000 0.299 271 H C 1.684 177.169 175.328 0.262 0.000 1.092 271 H CA 2.237 58.445 56.048 0.265 0.000 1.302 271 H CB -0.267 29.699 29.762 0.341 0.000 1.373 271 H HN 0.347 nan 8.280 nan 0.000 0.497 272 A N 0.409 123.440 122.820 0.352 0.000 1.940 272 A HA -0.107 4.169 4.320 -0.073 0.000 0.219 272 A C 2.322 180.037 177.584 0.218 0.000 1.176 272 A CA 1.541 53.785 52.037 0.345 0.000 0.631 272 A CB -0.812 18.496 19.000 0.513 0.000 0.814 272 A HN 0.485 nan 8.150 nan 0.000 0.446 273 L N -0.378 120.967 121.223 0.204 0.000 2.622 273 L HA -0.072 4.224 4.340 -0.073 0.000 0.233 273 L C 1.999 178.915 176.870 0.077 0.000 1.156 273 L CA 0.366 55.296 54.840 0.150 0.000 0.866 273 L CB -0.478 41.685 42.059 0.173 0.000 0.980 273 L HN 0.483 nan 8.230 nan 0.000 0.448 274 E N 0.389 120.618 120.200 0.048 0.000 2.204 274 E HA -0.175 4.131 4.350 -0.073 0.000 0.195 274 E C 0.883 177.417 176.600 -0.110 0.000 0.990 274 E CA 0.510 56.892 56.400 -0.030 0.000 0.821 274 E CB -0.012 29.663 29.700 -0.042 0.000 0.750 274 E HN 0.491 nan 8.360 nan 0.000 0.477 275 N N 1.127 119.749 118.700 -0.129 0.000 2.437 275 N HA 0.043 4.739 4.740 -0.073 0.000 0.243 275 N C -1.887 173.608 175.510 -0.026 0.000 1.041 275 N CA -1.637 51.336 53.050 -0.128 0.000 0.940 275 N CB 1.063 39.438 38.487 -0.186 0.000 1.133 275 N HN -0.178 nan 8.380 nan 0.000 0.506 276 P HA -0.117 nan 4.420 nan 0.000 0.222 276 P C 0.143 177.466 177.300 0.038 0.000 1.147 276 P CA 1.013 64.122 63.100 0.014 0.000 0.790 276 P CB 0.314 32.010 31.700 -0.007 0.000 0.780 277 D N -0.380 120.029 120.400 0.015 0.000 2.263 277 D HA -0.111 4.485 4.640 -0.073 0.000 0.208 277 D C 1.544 177.861 176.300 0.028 0.000 0.971 277 D CA 0.713 54.723 54.000 0.015 0.000 0.867 277 D CB -0.663 40.136 40.800 -0.001 0.000 0.929 277 D HN 0.153 nan 8.370 nan 0.000 0.492 278 N N -0.080 118.655 118.700 0.059 0.000 2.396 278 N HA -0.123 4.573 4.740 -0.073 0.000 0.180 278 N C 1.554 177.106 175.510 0.070 0.000 1.028 278 N CA 0.428 53.525 53.050 0.079 0.000 0.893 278 N CB -0.228 38.350 38.487 0.152 0.000 0.967 278 N HN 0.412 nan 8.380 nan 0.000 0.440 279 H N 0.995 120.078 119.070 0.023 0.000 2.290 279 H HA 0.019 4.532 4.556 -0.073 0.000 0.298 279 H C 1.842 177.164 175.328 -0.009 0.000 1.087 279 H CA 2.233 58.294 56.048 0.023 0.000 1.291 279 H CB -0.132 29.642 29.762 0.021 0.000 1.369 279 H HN 0.175 nan 8.280 nan 0.000 0.492 280 A N -0.087 122.698 122.820 -0.058 0.000 1.930 280 A HA -0.084 4.192 4.320 -0.073 0.000 0.217 280 A C 2.676 180.127 177.584 -0.222 0.000 1.175 280 A CA 1.500 53.461 52.037 -0.127 0.000 0.627 280 A CB -0.815 18.158 19.000 -0.044 0.000 0.815 280 A HN 0.340 nan 8.150 nan 0.000 0.443 281 V N 0.258 120.024 119.914 -0.246 0.000 2.261 281 V HA -0.277 3.799 4.120 -0.073 0.000 0.246 281 V C 2.428 178.232 176.094 -0.483 0.000 1.047 281 V CA 2.140 64.163 62.300 -0.462 0.000 1.015 281 V CB -0.712 30.869 31.823 -0.403 0.000 0.642 281 V HN 0.578 nan 8.190 nan 0.000 0.446 282 I N -0.367 120.086 120.570 -0.194 0.000 2.179 282 I HA -0.245 3.881 4.170 -0.073 0.000 0.242 282 I C 2.622 178.706 176.117 -0.055 0.000 1.088 282 I CA 1.685 62.986 61.300 0.001 0.000 1.357 282 I CB -0.500 37.542 38.000 0.070 0.000 1.051 282 I HN 0.358 nan 8.210 nan 0.000 0.409 283 E N 0.760 120.836 120.200 -0.208 0.000 2.097 283 E HA -0.237 4.069 4.350 -0.073 0.000 0.196 283 E C 2.260 178.808 176.600 -0.087 0.000 1.000 283 E CA 1.493 57.785 56.400 -0.181 0.000 0.804 283 E CB -0.346 29.192 29.700 -0.271 0.000 0.740 283 E HN 0.633 nan 8.360 nan 0.000 0.454 284 G N 0.306 109.018 108.800 -0.148 0.000 2.408 284 G HA2 -0.215 3.701 3.960 -0.073 0.000 0.217 284 G HA3 -0.215 3.701 3.960 -0.073 0.000 0.217 284 G C 1.058 175.968 174.900 0.018 0.000 1.150 284 G CA 0.356 45.381 45.100 -0.125 0.000 0.776 284 G HN 0.233 nan 8.290 nan 0.000 0.542 285 W N 0.871 122.194 121.300 0.039 0.000 2.381 285 W HA 0.133 4.750 4.660 -0.071 0.000 0.301 285 W C 2.496 179.129 176.519 0.189 0.000 1.205 285 W CA 0.065 57.493 57.345 0.139 0.000 1.285 285 W CB -0.854 28.669 29.460 0.106 0.000 1.133 285 W HN 0.180 nan 8.180 nan 0.000 0.521 286 I N 0.366 121.109 120.570 0.289 0.000 2.163 286 I HA -0.313 3.813 4.170 -0.073 0.000 0.243 286 I C 2.203 178.410 176.117 0.150 0.000 1.085 286 I CA 1.589 62.998 61.300 0.182 0.000 1.347 286 I CB -0.666 37.384 38.000 0.083 0.000 1.044 286 I HN -0.025 nan 8.210 nan 0.000 0.408 287 E N 0.721 120.976 120.200 0.093 0.000 2.118 287 E HA -0.285 4.021 4.350 -0.073 0.000 0.195 287 E C 2.151 178.769 176.600 0.029 0.000 0.992 287 E CA 1.184 57.611 56.400 0.045 0.000 0.804 287 E CB -0.116 29.591 29.700 0.011 0.000 0.741 287 E HN 0.403 nan 8.360 nan 0.000 0.458 288 K N 0.189 120.617 120.400 0.046 0.000 2.025 288 K HA -0.164 4.112 4.320 -0.073 0.000 0.207 288 K C 1.677 178.143 176.600 -0.223 0.000 1.049 288 K CA 1.429 57.658 56.287 -0.098 0.000 0.933 288 K CB -0.067 32.387 32.500 -0.077 0.000 0.714 288 K HN 0.117 nan 8.250 nan 0.000 0.438 289 W N 0.854 122.170 121.300 0.026 0.000 2.576 289 W HA 0.150 4.766 4.660 -0.073 0.000 0.270 289 W C 2.252 178.766 176.519 -0.008 0.000 1.255 289 W CA 0.113 57.455 57.345 -0.005 0.000 1.314 289 W CB 0.048 29.490 29.460 -0.030 0.000 1.101 289 W HN 0.051 nan 8.180 nan 0.000 0.595 290 R N 0.071 120.668 120.500 0.161 0.000 2.096 290 R HA -0.192 4.104 4.340 -0.073 0.000 0.240 290 R C -0.499 175.836 176.300 0.058 0.000 1.139 290 R CA 2.004 58.164 56.100 0.099 0.000 0.952 290 R CB -1.826 28.516 30.300 0.070 0.000 0.854 290 R HN 0.117 nan 8.270 nan 0.000 0.436 291 P HA -0.162 nan 4.420 nan 0.000 0.215 291 P C 1.258 178.561 177.300 0.004 0.000 1.157 291 P CA 1.141 64.241 63.100 -0.001 0.000 0.868 291 P CB -0.013 31.667 31.700 -0.032 0.000 0.788 292 L N -0.955 120.267 121.223 -0.001 0.000 2.042 292 L HA -0.222 4.074 4.340 -0.073 0.000 0.210 292 L C 2.393 179.301 176.870 0.064 0.000 1.076 292 L CA 1.798 56.649 54.840 0.019 0.000 0.749 292 L CB -0.928 41.143 42.059 0.019 0.000 0.893 292 L HN -0.047 nan 8.230 nan 0.000 0.432 293 A N -0.846 122.034 122.820 0.099 0.000 1.969 293 A HA -0.217 4.059 4.320 -0.073 0.000 0.218 293 A C 1.862 179.480 177.584 0.057 0.000 1.169 293 A CA 1.870 53.961 52.037 0.090 0.000 0.635 293 A CB -0.434 18.627 19.000 0.102 0.000 0.810 293 A HN 0.377 nan 8.150 nan 0.000 0.445 294 D N -0.607 119.820 120.400 0.046 0.000 2.123 294 D HA -0.060 4.536 4.640 -0.073 0.000 0.200 294 D C 2.194 178.509 176.300 0.026 0.000 0.976 294 D CA 0.812 54.832 54.000 0.034 0.000 0.831 294 D CB -0.297 40.520 40.800 0.028 0.000 0.974 294 D HN 0.374 nan 8.370 nan 0.000 0.469 295 R N 0.567 121.079 120.500 0.019 0.000 2.091 295 R HA -0.082 4.214 4.340 -0.073 0.000 0.238 295 R C 2.227 178.536 176.300 0.015 0.000 1.136 295 R CA 1.247 57.353 56.100 0.009 0.000 0.959 295 R CB -0.253 30.046 30.300 -0.001 0.000 0.856 295 R HN 0.097 nan 8.270 nan 0.000 0.437 296 A N 1.177 124.014 122.820 0.027 0.000 1.865 296 A HA -0.202 4.074 4.320 -0.073 0.000 0.217 296 A C 2.377 179.988 177.584 0.044 0.000 1.191 296 A CA 1.984 54.043 52.037 0.037 0.000 0.623 296 A CB -0.835 18.197 19.000 0.054 0.000 0.826 296 A HN 0.437 nan 8.150 nan 0.000 0.444 297 A N -0.996 121.849 122.820 0.042 0.000 1.902 297 A HA -0.186 4.090 4.320 -0.073 0.000 0.217 297 A C 2.104 179.731 177.584 0.073 0.000 1.181 297 A CA 1.888 53.957 52.037 0.054 0.000 0.623 297 A CB -0.464 18.561 19.000 0.042 0.000 0.818 297 A HN 0.534 nan 8.150 nan 0.000 0.443 298 E N 0.180 120.404 120.200 0.040 0.000 2.072 298 E HA -0.109 4.197 4.350 -0.073 0.000 0.191 298 E C 2.242 178.843 176.600 0.002 0.000 0.985 298 E CA 1.234 57.647 56.400 0.022 0.000 0.801 298 E CB -0.314 29.391 29.700 0.010 0.000 0.750 298 E HN 0.466 nan 8.360 nan 0.000 0.452 299 A N 0.102 122.918 122.820 -0.006 0.000 1.930 299 A HA -0.188 4.088 4.320 -0.073 0.000 0.217 299 A C 2.134 179.663 177.584 -0.092 0.000 1.175 299 A CA 1.364 53.374 52.037 -0.046 0.000 0.627 299 A CB -0.850 18.125 19.000 -0.042 0.000 0.815 299 A HN 0.455 nan 8.150 nan 0.000 0.443 300 Y N 0.384 120.575 120.300 -0.182 0.000 2.163 300 Y HA -0.134 4.372 4.550 -0.073 0.000 0.288 300 Y C 1.975 177.760 175.900 -0.191 0.000 1.136 300 Y CA 1.864 59.798 58.100 -0.276 0.000 1.147 300 Y CB -0.263 38.032 38.460 -0.275 0.000 0.987 300 Y HN 0.206 nan 8.280 nan 0.000 0.509 301 L N -0.242 120.981 121.223 -0.000 0.000 2.083 301 L HA -0.243 4.053 4.340 -0.073 0.000 0.209 301 L C 2.686 179.480 176.870 -0.125 0.000 1.083 301 L CA 1.722 56.546 54.840 -0.027 0.000 0.752 301 L CB -0.768 41.327 42.059 0.060 0.000 0.899 301 L HN 0.377 nan 8.230 nan 0.000 0.433 302 S N -0.583 115.047 115.700 -0.117 0.000 2.387 302 S HA -0.246 4.180 4.470 -0.073 0.000 0.226 302 S C 1.998 176.500 174.600 -0.164 0.000 1.026 302 S CA 1.074 59.209 58.200 -0.109 0.000 0.972 302 S CB -0.489 62.669 63.200 -0.071 0.000 0.814 302 S HN 0.416 nan 8.310 nan 0.000 0.477 303 M N 0.944 120.391 119.600 -0.257 0.000 2.108 303 M HA -0.056 4.380 4.480 -0.073 0.000 0.261 303 M C 2.142 178.252 176.300 -0.317 0.000 1.066 303 M CA 1.596 56.718 55.300 -0.298 0.000 1.107 303 M CB -0.366 31.991 32.600 -0.405 0.000 1.356 303 M HN 0.416 nan 8.290 nan 0.000 0.406 304 L N -0.225 120.722 121.223 -0.459 0.000 2.127 304 L HA -0.129 4.167 4.340 -0.073 0.000 0.211 304 L C 2.091 178.891 176.870 -0.116 0.000 1.089 304 L CA 1.955 56.587 54.840 -0.346 0.000 0.757 304 L CB -0.634 41.206 42.059 -0.365 0.000 0.899 304 L HN 0.326 nan 8.230 nan 0.000 0.434 305 S N -1.589 114.054 115.700 -0.095 0.000 2.524 305 S HA 0.157 4.583 4.470 -0.073 0.000 0.215 305 S C 0.958 175.548 174.600 -0.018 0.000 0.986 305 S CA 0.296 58.484 58.200 -0.019 0.000 0.911 305 S CB -0.164 63.032 63.200 -0.006 0.000 0.805 305 S HN 0.726 nan 8.310 nan 0.000 0.501 306 S N 0.000 115.671 115.700 -0.049 0.000 2.498 306 S HA 0.000 4.426 4.470 -0.073 0.000 0.327 306 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 306 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517