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 2fa2_1_B DATA FIRST_RESID 6 DATA SEQUENCE VYNISSDFQL KSLLGEGAYG VVCSATHKPT GEIVAIKKIE PFDKPLFALR DATA SEQUENCE TLREIKILKH FKHENIITIF NIQRPDSFEN FNEVYIIQEL MQTDLHRVIS DATA SEQUENCE TQMLSDDHIQ YFIYQTLRAV KVLHGSNVIH RDLKPSNLLI NSNCDLKVCD DATA SEQUENCE FGLARIIDXX XXXXXXXXXX XXXXVEFVAT RWYRAPEVML TSAKYSRAMD DATA SEQUENCE VWSCGCILAE LFLRRPIFPG RDYRHQLLLI FGIIGTPHSD NDLRCIESPR DATA SEQUENCE AREYIKSLPM YPAAPLEKMF PRVNPKGIDL LQRMLVFDPA KRITAKEALE DATA SEQUENCE HPYLQTYHDP NDEPEGEPIP PSFFEFDHYK EALTTKDLKK LIWNEIFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.296 176.094 0.336 0.000 1.182 6 V CA 0.000 62.420 62.300 0.199 0.000 1.235 6 V CB 0.000 31.899 31.823 0.126 0.000 1.184 7 Y N 1.249 121.589 120.300 0.067 0.000 2.544 7 Y HA 0.447 4.996 4.550 -0.001 0.000 0.347 7 Y C 0.745 176.571 175.900 -0.123 0.000 1.089 7 Y CA -0.146 57.982 58.100 0.048 0.000 1.230 7 Y CB 1.205 39.678 38.460 0.021 0.000 1.101 7 Y HN 0.893 nan 8.280 nan 0.000 0.641 8 N N 4.276 122.939 118.700 -0.062 0.000 2.380 8 N HA 0.419 5.159 4.740 -0.001 0.000 0.292 8 N C -0.136 175.123 175.510 -0.417 0.000 1.302 8 N CA 0.916 53.893 53.050 -0.121 0.000 1.007 8 N CB -0.542 37.969 38.487 0.040 0.000 1.408 8 N HN 0.635 nan 8.380 nan 0.000 0.487 9 I N -2.872 117.568 120.570 -0.217 0.000 3.093 9 I HA 0.605 4.775 4.170 -0.001 0.000 0.308 9 I C 0.246 176.382 176.117 0.032 0.000 1.303 9 I CA -1.082 60.118 61.300 -0.167 0.000 0.975 9 I CB 1.765 39.673 38.000 -0.153 0.000 1.286 9 I HN 0.304 nan 8.210 nan 0.000 0.459 10 S N 2.184 117.938 115.700 0.089 0.000 2.642 10 S HA -0.032 4.437 4.470 -0.001 0.000 0.308 10 S C 1.183 175.822 174.600 0.065 0.000 1.255 10 S CA 0.335 58.573 58.200 0.063 0.000 1.057 10 S CB 0.257 63.475 63.200 0.031 0.000 0.785 10 S HN 0.997 nan 8.310 nan 0.000 0.500 11 S N 2.359 118.070 115.700 0.019 0.000 2.595 11 S HA -0.038 4.432 4.470 -0.001 0.000 0.235 11 S C 0.545 175.125 174.600 -0.033 0.000 0.974 11 S CA 0.687 58.898 58.200 0.018 0.000 0.942 11 S CB -0.422 62.782 63.200 0.008 0.000 0.766 11 S HN 0.832 nan 8.310 nan 0.000 0.536 12 D N 0.549 120.867 120.400 -0.135 0.000 2.378 12 D HA 0.170 4.810 4.640 -0.001 0.000 0.227 12 D C -0.359 175.739 176.300 -0.336 0.000 1.012 12 D CA 0.548 54.383 54.000 -0.276 0.000 0.905 12 D CB -0.138 40.428 40.800 -0.390 0.000 0.895 12 D HN 0.404 nan 8.370 nan 0.000 0.532 13 F N 0.201 120.192 119.950 0.068 0.000 2.492 13 F HA 0.575 5.102 4.527 -0.001 0.000 0.327 13 F C 0.829 176.647 175.800 0.030 0.000 1.079 13 F CA -1.161 56.884 58.000 0.074 0.000 0.967 13 F CB 1.060 40.107 39.000 0.078 0.000 1.169 13 F HN -0.289 nan 8.300 nan 0.000 0.472 14 Q N 3.218 123.172 119.800 0.256 0.000 2.339 14 Q HA 0.615 4.954 4.340 -0.001 0.000 0.268 14 Q C -1.120 174.926 176.000 0.076 0.000 1.027 14 Q CA -0.757 55.118 55.803 0.120 0.000 0.759 14 Q CB 1.193 29.979 28.738 0.080 0.000 1.244 14 Q HN 0.783 nan 8.270 nan 0.000 0.464 15 L N 2.618 123.851 121.223 0.017 0.000 2.433 15 L HA 0.359 4.699 4.340 -0.001 0.000 0.275 15 L C 1.703 178.545 176.870 -0.047 0.000 1.128 15 L CA 0.290 55.090 54.840 -0.067 0.000 0.875 15 L CB 0.510 42.487 42.059 -0.138 0.000 1.171 15 L HN 0.984 nan 8.230 nan 0.000 0.463 16 K N 3.017 123.389 120.400 -0.046 0.000 2.025 16 K HA 0.205 4.524 4.320 -0.001 0.000 0.211 16 K C 0.790 177.366 176.600 -0.040 0.000 1.029 16 K CA 1.155 57.427 56.287 -0.025 0.000 0.948 16 K CB -0.224 32.272 32.500 -0.008 0.000 0.768 16 K HN 0.749 nan 8.250 nan 0.000 0.446 17 S N -1.265 114.407 115.700 -0.048 0.000 2.618 17 S HA 0.593 5.063 4.470 -0.001 0.000 0.277 17 S C -1.050 173.518 174.600 -0.054 0.000 1.138 17 S CA -0.760 57.414 58.200 -0.043 0.000 0.844 17 S CB 1.154 64.343 63.200 -0.018 0.000 1.127 17 S HN 0.568 nan 8.310 nan 0.000 0.474 18 L N 1.707 122.907 121.223 -0.039 0.000 2.360 18 L HA 0.456 4.796 4.340 -0.001 0.000 0.276 18 L C 0.179 177.050 176.870 0.002 0.000 1.121 18 L CA -0.295 54.532 54.840 -0.022 0.000 0.845 18 L CB -0.168 41.888 42.059 -0.005 0.000 1.143 18 L HN 0.881 nan 8.230 nan 0.000 0.452 19 L N 4.682 125.915 121.223 0.017 0.000 2.590 19 L HA 0.517 4.856 4.340 -0.001 0.000 0.227 19 L C 0.876 177.773 176.870 0.045 0.000 1.099 19 L CA 0.315 55.172 54.840 0.028 0.000 0.872 19 L CB -0.156 41.920 42.059 0.028 0.000 1.088 19 L HN 0.838 nan 8.230 nan 0.000 0.479 20 G N -0.393 108.442 108.800 0.059 0.000 2.328 20 G HA2 0.290 4.250 3.960 -0.001 0.000 0.299 20 G HA3 0.290 4.250 3.960 -0.001 0.000 0.299 20 G C -1.422 173.531 174.900 0.089 0.000 1.435 20 G CA -0.633 44.511 45.100 0.074 0.000 0.865 20 G HN -0.049 nan 8.290 nan 0.000 0.601 21 E N -1.403 118.826 120.200 0.048 0.000 2.489 21 E HA 0.818 5.168 4.350 -0.001 0.000 0.201 21 E C 0.465 176.910 176.600 -0.259 0.000 0.752 21 E CA -0.254 56.116 56.400 -0.050 0.000 0.948 21 E CB 2.182 31.833 29.700 -0.081 0.000 1.871 21 E HN 1.667 nan 8.360 nan 0.000 0.383 22 G N -0.489 108.037 108.800 -0.457 0.000 2.291 22 G HA2 0.185 4.145 3.960 -0.001 0.000 0.249 22 G HA3 0.185 4.145 3.960 -0.001 0.000 0.249 22 G C -0.023 174.448 174.900 -0.714 0.000 1.340 22 G CA -0.017 44.653 45.100 -0.717 0.000 1.017 22 G HN 0.515 nan 8.290 nan 0.000 0.470 23 A N -0.921 121.431 122.820 -0.780 0.000 1.861 23 A HA 0.351 4.670 4.320 -0.001 0.000 0.212 23 A C 2.184 179.390 177.584 -0.631 0.000 1.199 23 A CA 2.309 54.054 52.037 -0.487 0.000 0.613 23 A CB -1.022 17.841 19.000 -0.227 0.000 0.846 23 A HN 1.458 nan 8.150 nan 0.000 0.446 24 Y N -0.918 119.068 120.300 -0.523 0.000 2.151 24 Y HA 0.249 4.799 4.550 -0.001 0.000 0.284 24 Y C 1.215 176.766 175.900 -0.583 0.000 1.166 24 Y CA 0.059 57.549 58.100 -1.018 0.000 1.163 24 Y CB -1.223 36.784 38.460 -0.755 0.000 0.974 24 Y HN 0.701 nan 8.280 nan 0.000 0.511 25 G N -0.660 107.886 108.800 -0.424 0.000 2.355 25 G HA2 0.200 4.160 3.960 -0.001 0.000 0.619 25 G HA3 0.200 4.160 3.960 -0.001 0.000 0.619 25 G C -0.763 174.124 174.900 -0.022 0.000 1.337 25 G CA -0.782 44.182 45.100 -0.226 0.000 0.993 25 G HN 0.826 nan 8.290 nan 0.000 0.599 26 V N -1.851 118.068 119.914 0.009 0.000 3.139 26 V HA 0.681 4.800 4.120 -0.001 0.000 0.307 26 V C 0.514 176.742 176.094 0.224 0.000 1.095 26 V CA 0.000 62.379 62.300 0.131 0.000 1.160 26 V CB 1.189 33.127 31.823 0.193 0.000 1.003 26 V HN 1.615 nan 8.190 nan 0.000 0.489 27 V N 3.376 123.426 119.914 0.227 0.000 2.777 27 V HA 0.684 4.804 4.120 -0.001 0.000 0.306 27 V C -0.185 175.990 176.094 0.135 0.000 1.112 27 V CA 0.125 62.552 62.300 0.211 0.000 0.917 27 V CB 1.532 33.440 31.823 0.141 0.000 1.018 27 V HN 1.567 nan 8.190 nan 0.000 0.426 28 C N 1.491 120.843 119.300 0.087 0.000 3.239 28 C HA 0.865 5.324 4.460 -0.001 0.000 0.317 28 C C 0.221 175.168 174.990 -0.071 0.000 1.310 28 C CA -0.725 58.270 59.018 -0.039 0.000 1.371 28 C CB 1.155 28.806 27.740 -0.149 0.000 1.714 28 C HN 1.049 nan 8.230 nan 0.000 0.473 29 S N 1.321 116.987 115.700 -0.057 0.000 2.576 29 S HA 0.707 5.177 4.470 -0.001 0.000 0.276 29 S C -0.111 174.448 174.600 -0.069 0.000 1.339 29 S CA 0.368 58.544 58.200 -0.040 0.000 1.039 29 S CB 0.840 64.034 63.200 -0.010 0.000 0.902 29 S HN 2.542 nan 8.310 nan 0.000 0.516 30 A N 1.827 124.624 122.820 -0.038 0.000 2.604 30 A HA 0.689 5.008 4.320 -0.001 0.000 0.295 30 A C -0.370 177.266 177.584 0.087 0.000 1.067 30 A CA -0.991 51.038 52.037 -0.013 0.000 0.683 30 A CB 1.065 20.003 19.000 -0.102 0.000 1.281 30 A HN 0.838 nan 8.150 nan 0.000 0.407 31 T N 1.014 115.660 114.554 0.154 0.000 2.837 31 T HA 0.440 4.790 4.350 -0.001 0.000 0.285 31 T C -0.416 174.508 174.700 0.374 0.000 0.984 31 T CA 0.018 62.238 62.100 0.199 0.000 1.049 31 T CB 0.700 69.638 68.868 0.117 0.000 0.947 31 T HN 0.646 nan 8.240 nan 0.000 0.472 32 H N 2.578 121.789 119.070 0.235 0.000 2.914 32 H HA 0.296 4.851 4.556 -0.001 0.000 0.264 32 H C 1.228 176.572 175.328 0.026 0.000 1.433 32 H CA -0.626 55.541 56.048 0.198 0.000 1.342 32 H CB -0.090 29.785 29.762 0.189 0.000 1.582 32 H HN 0.624 nan 8.280 nan 0.000 0.525 33 K N 3.269 123.600 120.400 -0.114 0.000 2.090 33 K HA -0.228 4.092 4.320 -0.001 0.000 0.218 33 K C -0.756 175.679 176.600 -0.275 0.000 1.055 33 K CA 2.377 58.565 56.287 -0.165 0.000 0.941 33 K CB -0.946 31.465 32.500 -0.148 0.000 0.722 33 K HN 0.497 nan 8.250 nan 0.000 0.458 34 P HA -0.138 nan 4.420 nan 0.000 0.218 34 P C 0.787 177.918 177.300 -0.282 0.000 1.146 34 P CA 1.640 64.471 63.100 -0.448 0.000 0.813 34 P CB 0.100 31.424 31.700 -0.627 0.000 0.778 35 T N -7.473 106.937 114.554 -0.240 0.000 3.058 35 T HA 0.397 4.747 4.350 -0.001 0.000 0.278 35 T C 1.418 176.111 174.700 -0.012 0.000 0.974 35 T CA 0.231 62.297 62.100 -0.056 0.000 0.893 35 T CB -0.178 68.717 68.868 0.045 0.000 1.138 35 T HN 0.150 nan 8.240 nan 0.000 0.529 36 G N 2.000 110.787 108.800 -0.021 0.000 2.212 36 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.267 36 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.267 36 G C -0.233 174.700 174.900 0.055 0.000 1.002 36 G CA 0.383 45.493 45.100 0.017 0.000 0.729 36 G HN 0.691 nan 8.290 nan 0.000 0.517 37 E N -0.372 119.881 120.200 0.088 0.000 2.259 37 E HA 0.489 4.839 4.350 -0.001 0.000 0.281 37 E C 0.655 177.329 176.600 0.123 0.000 1.027 37 E CA -0.583 55.867 56.400 0.084 0.000 0.838 37 E CB 1.215 30.941 29.700 0.043 0.000 1.066 37 E HN 0.361 nan 8.360 nan 0.000 0.401 38 I N 3.675 124.307 120.570 0.103 0.000 2.428 38 I HA 0.176 4.346 4.170 -0.001 0.000 0.289 38 I C 0.240 176.432 176.117 0.125 0.000 1.019 38 I CA -0.468 60.896 61.300 0.108 0.000 1.351 38 I CB 0.876 38.924 38.000 0.079 0.000 1.412 38 I HN 0.308 nan 8.210 nan 0.000 0.513 39 V N 2.866 122.846 119.914 0.110 0.000 3.167 39 V HA 0.932 5.051 4.120 -0.001 0.000 0.310 39 V C -0.548 175.571 176.094 0.041 0.000 1.207 39 V CA -0.853 61.520 62.300 0.123 0.000 1.059 39 V CB 1.754 33.664 31.823 0.145 0.000 1.079 39 V HN 0.757 nan 8.190 nan 0.000 0.446 40 A N 1.754 124.602 122.820 0.045 0.000 2.330 40 A HA 0.913 5.232 4.320 -0.001 0.000 0.327 40 A C -0.657 176.933 177.584 0.009 0.000 1.155 40 A CA -0.705 51.341 52.037 0.015 0.000 0.803 40 A CB 0.801 19.815 19.000 0.023 0.000 1.208 40 A HN 0.912 nan 8.150 nan 0.000 0.477 41 I N 2.639 123.234 120.570 0.042 0.000 2.439 41 I HA 0.239 4.408 4.170 -0.001 0.000 0.283 41 I C -0.248 176.036 176.117 0.279 0.000 1.023 41 I CA -0.435 60.949 61.300 0.139 0.000 1.100 41 I CB 1.797 39.902 38.000 0.174 0.000 1.238 41 I HN 0.648 nan 8.210 nan 0.000 0.445 42 K N 5.518 126.017 120.400 0.164 0.000 2.218 42 K HA 0.312 4.631 4.320 -0.001 0.000 0.276 42 K C -0.062 176.552 176.600 0.024 0.000 1.022 42 K CA -0.591 55.767 56.287 0.118 0.000 0.946 42 K CB 1.471 33.993 32.500 0.037 0.000 1.000 42 K HN 0.394 nan 8.250 nan 0.000 0.468 43 K N 5.078 125.433 120.400 -0.075 0.000 2.562 43 K HA 0.237 4.556 4.320 -0.001 0.000 0.206 43 K C -0.818 175.594 176.600 -0.313 0.000 1.033 43 K CA -0.313 55.747 56.287 -0.377 0.000 1.029 43 K CB 0.214 32.386 32.500 -0.546 0.000 1.393 43 K HN 0.536 nan 8.250 nan 0.000 0.539 44 I N 2.057 122.433 120.570 -0.323 0.000 2.519 44 I HA 0.140 4.310 4.170 -0.001 0.000 0.287 44 I C 0.120 175.974 176.117 -0.439 0.000 1.047 44 I CA -0.190 60.908 61.300 -0.335 0.000 1.381 44 I CB 1.106 38.958 38.000 -0.248 0.000 1.417 44 I HN 0.411 nan 8.210 nan 0.000 0.540 45 E N 6.769 126.691 120.200 -0.462 0.000 3.108 45 E HA 0.182 4.531 4.350 -0.001 0.000 0.228 45 E C -2.013 174.284 176.600 -0.504 0.000 1.176 45 E CA -1.218 54.913 56.400 -0.449 0.000 0.881 45 E CB 1.093 30.604 29.700 -0.315 0.000 1.354 45 E HN 0.465 nan 8.360 nan 0.000 0.400 46 P HA 0.025 nan 4.420 nan 0.000 0.255 46 P C 0.387 177.378 177.300 -0.514 0.000 1.248 46 P CA 0.172 62.937 63.100 -0.559 0.000 0.807 46 P CB 0.140 31.559 31.700 -0.467 0.000 1.150 47 F N 1.787 121.638 119.950 -0.164 0.000 2.811 47 F HA 0.040 4.566 4.527 -0.001 0.000 0.301 47 F C 1.394 177.130 175.800 -0.106 0.000 1.151 47 F CA 0.344 58.256 58.000 -0.147 0.000 1.412 47 F CB -0.660 38.209 39.000 -0.218 0.000 1.113 47 F HN 0.048 nan 8.300 nan 0.000 0.579 48 D N -1.208 119.194 120.400 0.003 0.000 2.433 48 D HA 0.063 4.703 4.640 -0.001 0.000 0.211 48 D C 0.132 176.423 176.300 -0.014 0.000 1.114 48 D CA 0.102 54.099 54.000 -0.006 0.000 0.837 48 D CB -0.098 40.680 40.800 -0.036 0.000 0.984 48 D HN 0.006 nan 8.370 nan 0.000 0.505 49 K N 1.132 121.523 120.400 -0.016 0.000 2.562 49 K HA 0.348 4.667 4.320 -0.001 0.000 0.206 49 K C -2.065 174.570 176.600 0.058 0.000 1.033 49 K CA -2.054 54.244 56.287 0.019 0.000 1.029 49 K CB 2.190 34.705 32.500 0.024 0.000 1.393 49 K HN -0.237 nan 8.250 nan 0.000 0.539 50 P HA -0.295 nan 4.420 nan 0.000 0.218 50 P C 1.065 178.382 177.300 0.027 0.000 1.165 50 P CA 1.159 64.285 63.100 0.042 0.000 0.922 50 P CB 0.260 31.981 31.700 0.034 0.000 0.794 51 L N -2.900 118.346 121.223 0.040 0.000 2.191 51 L HA -0.158 4.182 4.340 -0.001 0.000 0.212 51 L C 2.276 179.121 176.870 -0.041 0.000 1.103 51 L CA 1.251 56.099 54.840 0.013 0.000 0.769 51 L CB -0.410 41.689 42.059 0.066 0.000 0.908 51 L HN -0.079 nan 8.230 nan 0.000 0.438 52 F N -0.408 119.508 119.950 -0.057 0.000 2.234 52 F HA -0.084 4.443 4.527 -0.001 0.000 0.296 52 F C 2.387 178.116 175.800 -0.119 0.000 1.089 52 F CA 1.053 59.007 58.000 -0.077 0.000 1.343 52 F CB -0.064 38.887 39.000 -0.081 0.000 1.040 52 F HN 0.065 nan 8.300 nan 0.000 0.498 53 A N 0.372 123.246 122.820 0.089 0.000 1.877 53 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 53 A C 2.242 179.780 177.584 -0.077 0.000 1.186 53 A CA 1.655 53.694 52.037 0.005 0.000 0.620 53 A CB -1.188 17.846 19.000 0.056 0.000 0.822 53 A HN 0.487 nan 8.150 nan 0.000 0.443 54 L N -1.222 119.918 121.223 -0.138 0.000 2.201 54 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 54 L C 2.827 179.534 176.870 -0.271 0.000 1.105 54 L CA 1.090 55.771 54.840 -0.266 0.000 0.775 54 L CB -0.250 41.649 42.059 -0.266 0.000 0.913 54 L HN 0.418 nan 8.230 nan 0.000 0.440 55 R N -1.359 118.971 120.500 -0.283 0.000 2.073 55 R HA -0.100 4.239 4.340 -0.001 0.000 0.229 55 R C 2.137 178.284 176.300 -0.255 0.000 1.120 55 R CA 1.696 57.598 56.100 -0.330 0.000 0.967 55 R CB -0.373 29.600 30.300 -0.546 0.000 0.862 55 R HN 0.282 nan 8.270 nan 0.000 0.436 56 T N 1.883 116.301 114.554 -0.227 0.000 2.720 56 T HA -0.149 4.200 4.350 -0.001 0.000 0.268 56 T C 1.691 176.378 174.700 -0.020 0.000 1.037 56 T CA 1.160 63.222 62.100 -0.063 0.000 1.144 56 T CB -0.231 68.664 68.868 0.045 0.000 0.864 56 T HN 0.069 nan 8.240 nan 0.000 0.444 57 L N 1.272 122.461 121.223 -0.055 0.000 2.079 57 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 57 L C 2.395 179.299 176.870 0.057 0.000 1.081 57 L CA 1.733 56.559 54.840 -0.025 0.000 0.752 57 L CB -0.414 41.542 42.059 -0.173 0.000 0.896 57 L HN 0.119 nan 8.230 nan 0.000 0.433 58 R N -0.774 119.740 120.500 0.022 0.000 2.066 58 R HA -0.173 4.166 4.340 -0.001 0.000 0.232 58 R C 2.200 178.655 176.300 0.258 0.000 1.131 58 R CA 1.335 57.538 56.100 0.172 0.000 0.955 58 R CB -0.394 29.910 30.300 0.006 0.000 0.851 58 R HN 0.382 nan 8.270 nan 0.000 0.432 59 E N 1.360 121.651 120.200 0.152 0.000 2.038 59 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 59 E C 1.809 178.508 176.600 0.164 0.000 1.000 59 E CA 1.498 58.005 56.400 0.178 0.000 0.803 59 E CB -0.190 29.563 29.700 0.088 0.000 0.750 59 E HN 0.250 nan 8.360 nan 0.000 0.448 60 I N 0.291 120.937 120.570 0.126 0.000 2.264 60 I HA -0.313 3.857 4.170 -0.001 0.000 0.248 60 I C 2.264 178.471 176.117 0.150 0.000 1.111 60 I CA 1.466 62.836 61.300 0.116 0.000 1.382 60 I CB -0.316 37.740 38.000 0.093 0.000 1.060 60 I HN 0.101 nan 8.210 nan 0.000 0.418 61 K N 0.637 121.150 120.400 0.187 0.000 2.116 61 K HA -0.010 4.310 4.320 -0.001 0.000 0.203 61 K C 2.116 178.978 176.600 0.436 0.000 1.052 61 K CA 1.109 57.525 56.287 0.215 0.000 0.952 61 K CB -0.011 32.472 32.500 -0.029 0.000 0.729 61 K HN 0.249 nan 8.250 nan 0.000 0.446 62 I N 1.131 121.902 120.570 0.336 0.000 2.233 62 I HA -0.254 3.916 4.170 -0.001 0.000 0.243 62 I C 2.141 178.333 176.117 0.125 0.000 1.093 62 I CA 1.069 62.452 61.300 0.139 0.000 1.380 62 I CB -0.085 37.766 38.000 -0.247 0.000 1.067 62 I HN 0.102 nan 8.210 nan 0.000 0.413 63 L N 0.359 121.646 121.223 0.108 0.000 1.976 63 L HA -0.235 4.105 4.340 -0.001 0.000 0.209 63 L C 2.511 179.483 176.870 0.170 0.000 1.071 63 L CA 1.597 56.516 54.840 0.131 0.000 0.746 63 L CB -0.699 41.428 42.059 0.113 0.000 0.890 63 L HN 0.125 nan 8.230 nan 0.000 0.432 64 K N -1.037 119.457 120.400 0.156 0.000 2.173 64 K HA -0.277 4.042 4.320 -0.001 0.000 0.207 64 K C 2.181 178.873 176.600 0.154 0.000 1.046 64 K CA 1.497 57.865 56.287 0.136 0.000 0.929 64 K CB -0.340 32.233 32.500 0.122 0.000 0.720 64 K HN 0.381 nan 8.250 nan 0.000 0.453 65 H N 0.190 119.306 119.070 0.078 0.000 2.307 65 H HA 0.004 4.560 4.556 -0.001 0.000 0.303 65 H C 0.222 175.439 175.328 -0.186 0.000 1.073 65 H CA 0.916 56.923 56.048 -0.069 0.000 1.338 65 H CB -0.166 29.489 29.762 -0.178 0.000 1.389 65 H HN -0.070 nan 8.280 nan 0.000 0.503 66 F N 0.667 120.773 119.950 0.260 0.000 2.444 66 F HA 0.377 4.903 4.527 -0.001 0.000 0.331 66 F C 1.199 177.046 175.800 0.078 0.000 1.167 66 F CA 1.066 59.164 58.000 0.164 0.000 1.262 66 F CB 0.650 39.689 39.000 0.066 0.000 1.196 66 F HN 0.192 nan 8.300 nan 0.000 0.583 67 K N 1.959 122.530 120.400 0.284 0.000 3.050 67 K HA 0.268 4.587 4.320 -0.001 0.000 0.185 67 K C -1.496 175.243 176.600 0.231 0.000 1.147 67 K CA -0.620 55.776 56.287 0.182 0.000 0.916 67 K CB 0.137 32.684 32.500 0.077 0.000 1.119 67 K HN 0.810 nan 8.250 nan 0.000 0.605 68 H N 0.156 119.323 119.070 0.163 0.000 2.747 68 H HA 0.396 4.951 4.556 -0.001 0.000 0.371 68 H C -0.179 175.192 175.328 0.071 0.000 1.161 68 H CA -0.324 55.795 56.048 0.119 0.000 1.167 68 H CB 2.386 32.223 29.762 0.126 0.000 1.732 68 H HN 0.428 nan 8.280 nan 0.000 0.544 69 E N 1.543 121.718 120.200 -0.041 0.000 2.427 69 E HA -0.032 4.317 4.350 -0.001 0.000 0.196 69 E C 0.326 177.034 176.600 0.181 0.000 1.028 69 E CA 0.668 57.104 56.400 0.059 0.000 0.864 69 E CB 0.203 29.887 29.700 -0.027 0.000 0.813 69 E HN 0.542 nan 8.360 nan 0.000 0.514 70 N N -0.053 118.940 118.700 0.488 0.000 2.238 70 N HA 0.226 4.966 4.740 -0.001 0.000 0.222 70 N C -0.739 174.794 175.510 0.038 0.000 1.133 70 N CA -0.022 53.149 53.050 0.201 0.000 0.854 70 N CB 0.874 39.449 38.487 0.147 0.000 1.041 70 N HN -0.005 nan 8.380 nan 0.000 0.510 71 I N 0.777 121.399 120.570 0.088 0.000 2.499 71 I HA 0.289 4.459 4.170 -0.001 0.000 0.288 71 I C -0.447 175.716 176.117 0.077 0.000 1.048 71 I CA -1.173 60.153 61.300 0.044 0.000 1.062 71 I CB 1.796 39.771 38.000 -0.041 0.000 1.238 71 I HN -0.142 nan 8.210 nan 0.000 0.426 72 I N 4.686 125.298 120.570 0.070 0.000 2.880 72 I HA -0.072 4.097 4.170 -0.001 0.000 0.296 72 I C 0.539 176.654 176.117 -0.003 0.000 1.220 72 I CA 1.060 62.372 61.300 0.019 0.000 1.435 72 I CB 0.505 38.507 38.000 0.003 0.000 1.339 72 I HN 0.539 nan 8.210 nan 0.000 0.583 73 T N 7.847 122.342 114.554 -0.099 0.000 2.767 73 T HA 0.476 4.826 4.350 -0.001 0.000 0.284 73 T C 0.016 174.476 174.700 -0.400 0.000 0.973 73 T CA -0.406 61.587 62.100 -0.178 0.000 0.996 73 T CB 0.832 69.595 68.868 -0.174 0.000 0.927 73 T HN 0.471 nan 8.240 nan 0.000 0.456 74 I N 3.516 123.932 120.570 -0.256 0.000 2.339 74 I HA 0.344 4.514 4.170 -0.001 0.000 0.290 74 I C -0.096 175.914 176.117 -0.179 0.000 0.994 74 I CA -0.914 60.237 61.300 -0.248 0.000 1.191 74 I CB 0.664 38.627 38.000 -0.063 0.000 1.343 74 I HN 0.530 nan 8.210 nan 0.000 0.458 75 F N 6.157 126.128 119.950 0.035 0.000 2.149 75 F HA 0.153 4.680 4.527 -0.001 0.000 0.294 75 F C 1.237 177.052 175.800 0.024 0.000 1.095 75 F CA 0.431 58.447 58.000 0.026 0.000 1.276 75 F CB -0.418 38.590 39.000 0.013 0.000 1.023 75 F HN 0.527 nan 8.300 nan 0.000 0.480 76 N N -1.301 117.531 118.700 0.219 0.000 3.039 76 N HA 0.492 5.231 4.740 -0.001 0.000 0.257 76 N C -1.869 173.696 175.510 0.091 0.000 1.497 76 N CA -0.462 52.666 53.050 0.131 0.000 0.861 76 N CB 1.906 40.478 38.487 0.142 0.000 1.479 76 N HN -0.185 nan 8.380 nan 0.000 0.547 77 I N 1.466 122.067 120.570 0.052 0.000 2.656 77 I HA 0.153 4.322 4.170 -0.001 0.000 0.292 77 I C -0.188 175.944 176.117 0.026 0.000 1.144 77 I CA -0.565 60.761 61.300 0.043 0.000 1.038 77 I CB 2.342 40.340 38.000 -0.003 0.000 1.244 77 I HN 0.577 nan 8.210 nan 0.000 0.420 78 Q N 4.108 123.969 119.800 0.102 0.000 2.361 78 Q HA 0.118 4.458 4.340 -0.001 0.000 0.276 78 Q C -0.555 175.420 176.000 -0.043 0.000 1.022 78 Q CA -0.050 55.812 55.803 0.099 0.000 0.898 78 Q CB 0.774 29.663 28.738 0.252 0.000 1.246 78 Q HN 0.350 nan 8.270 nan 0.000 0.410 79 R N 4.545 124.992 120.500 -0.088 0.000 2.196 79 R HA 0.337 4.677 4.340 -0.001 0.000 0.340 79 R C -2.300 173.978 176.300 -0.037 0.000 1.043 79 R CA -1.692 54.264 56.100 -0.240 0.000 0.883 79 R CB 0.694 30.916 30.300 -0.130 0.000 1.078 79 R HN 0.478 nan 8.270 nan 0.000 0.462 80 P HA 0.115 nan 4.420 nan 0.000 0.275 80 P C -0.461 176.972 177.300 0.221 0.000 1.228 80 P CA -0.405 62.748 63.100 0.088 0.000 0.786 80 P CB 0.876 32.511 31.700 -0.108 0.000 0.927 81 D N -1.023 119.513 120.400 0.226 0.000 2.388 81 D HA 0.196 4.835 4.640 -0.001 0.000 0.221 81 D C -0.268 176.186 176.300 0.257 0.000 1.133 81 D CA -0.371 53.761 54.000 0.219 0.000 0.831 81 D CB -0.076 40.813 40.800 0.148 0.000 0.962 81 D HN 0.179 nan 8.370 nan 0.000 0.502 82 S N -1.320 114.600 115.700 0.366 0.000 2.560 82 S HA 0.283 4.753 4.470 -0.001 0.000 0.283 82 S C -0.802 173.981 174.600 0.305 0.000 1.141 82 S CA -0.838 57.540 58.200 0.297 0.000 0.902 82 S CB 0.104 63.408 63.200 0.173 0.000 1.104 82 S HN -0.028 nan 8.310 nan 0.000 0.454 83 F N 3.875 123.712 119.950 -0.188 0.000 2.149 83 F HA 0.178 4.704 4.527 -0.001 0.000 0.294 83 F C 2.513 178.264 175.800 -0.081 0.000 1.095 83 F CA 2.519 60.274 58.000 -0.409 0.000 1.276 83 F CB -0.799 37.715 39.000 -0.810 0.000 1.023 83 F HN 0.862 nan 8.300 nan 0.000 0.480 84 E N 0.498 120.679 120.200 -0.031 0.000 2.086 84 E HA -0.310 4.040 4.350 -0.001 0.000 0.200 84 E C 1.434 177.991 176.600 -0.071 0.000 1.012 84 E CA 2.075 58.431 56.400 -0.072 0.000 0.812 84 E CB -1.560 28.142 29.700 0.002 0.000 0.743 84 E HN 0.759 nan 8.360 nan 0.000 0.453 85 N N -0.727 117.992 118.700 0.032 0.000 2.376 85 N HA 0.204 4.944 4.740 -0.001 0.000 0.249 85 N C -0.656 174.971 175.510 0.194 0.000 1.140 85 N CA -0.495 52.604 53.050 0.082 0.000 0.870 85 N CB 0.225 38.773 38.487 0.103 0.000 1.124 85 N HN 0.299 nan 8.380 nan 0.000 0.505 86 F N 2.320 122.234 119.950 -0.059 0.000 2.405 86 F HA 0.317 4.843 4.527 -0.001 0.000 0.358 86 F C 0.462 176.303 175.800 0.068 0.000 1.151 86 F CA -1.039 56.990 58.000 0.047 0.000 1.161 86 F CB 0.091 39.105 39.000 0.024 0.000 1.245 86 F HN 0.055 nan 8.300 nan 0.000 0.545 87 N N 3.672 122.466 118.700 0.157 0.000 2.168 87 N HA 0.068 4.807 4.740 -0.001 0.000 0.216 87 N C -0.421 175.049 175.510 -0.067 0.000 1.259 87 N CA 0.078 53.160 53.050 0.053 0.000 0.902 87 N CB 1.000 39.508 38.487 0.034 0.000 1.079 87 N HN 0.512 nan 8.380 nan 0.000 0.507 88 E N -0.110 120.060 120.200 -0.051 0.000 2.431 88 E HA 0.669 5.018 4.350 -0.001 0.000 0.268 88 E C -1.138 175.352 176.600 -0.184 0.000 0.953 88 E CA -0.817 55.426 56.400 -0.263 0.000 0.810 88 E CB 2.865 32.339 29.700 -0.376 0.000 1.369 88 E HN -0.274 nan 8.360 nan 0.000 0.440 89 V N 1.481 121.144 119.914 -0.418 0.000 2.711 89 V HA 0.290 4.410 4.120 -0.001 0.000 0.304 89 V C -1.783 174.054 176.094 -0.428 0.000 1.097 89 V CA -0.831 61.365 62.300 -0.173 0.000 0.906 89 V CB 1.074 32.853 31.823 -0.074 0.000 1.015 89 V HN 0.569 nan 8.190 nan 0.000 0.427 90 Y N 4.826 125.146 120.300 0.035 0.000 2.369 90 Y HA 0.642 5.192 4.550 -0.000 0.000 0.337 90 Y C 0.256 176.164 175.900 0.015 0.000 0.961 90 Y CA -0.628 57.466 58.100 -0.011 0.000 1.186 90 Y CB 1.363 39.822 38.460 -0.001 0.000 1.139 90 Y HN 0.457 nan 8.280 nan 0.000 0.494 91 I N 4.974 125.608 120.570 0.107 0.000 2.359 91 I HA 0.324 4.493 4.170 -0.001 0.000 0.294 91 I C -0.768 175.394 176.117 0.075 0.000 0.987 91 I CA -0.808 60.537 61.300 0.076 0.000 1.225 91 I CB 1.326 39.348 38.000 0.036 0.000 1.366 91 I HN 0.366 nan 8.210 nan 0.000 0.466 92 I N 6.485 127.095 120.570 0.067 0.000 2.359 92 I HA 0.244 4.413 4.170 -0.001 0.000 0.284 92 I C 0.008 176.159 176.117 0.057 0.000 1.018 92 I CA -0.069 61.265 61.300 0.056 0.000 1.173 92 I CB 1.132 39.176 38.000 0.074 0.000 1.326 92 I HN 0.599 nan 8.210 nan 0.000 0.462 93 Q N 4.719 124.508 119.800 -0.018 0.000 2.552 93 Q HA 0.603 4.942 4.340 -0.001 0.000 0.289 93 Q C -0.923 174.950 176.000 -0.212 0.000 1.097 93 Q CA -1.088 54.567 55.803 -0.247 0.000 0.812 93 Q CB 1.475 30.112 28.738 -0.168 0.000 1.460 93 Q HN 0.544 nan 8.270 nan 0.000 0.452 94 E N 1.305 121.220 120.200 -0.474 0.000 2.081 94 E HA 0.215 4.565 4.350 -0.001 0.000 0.270 94 E C -0.388 176.225 176.600 0.021 0.000 1.180 94 E CA -0.597 55.746 56.400 -0.094 0.000 0.926 94 E CB 0.151 29.758 29.700 -0.156 0.000 1.035 94 E HN 0.475 nan 8.360 nan 0.000 0.418 95 L N 3.918 125.197 121.223 0.093 0.000 2.667 95 L HA -0.081 4.258 4.340 -0.001 0.000 0.296 95 L C -0.734 176.163 176.870 0.045 0.000 1.252 95 L CA 1.317 56.194 54.840 0.061 0.000 0.891 95 L CB 0.135 42.240 42.059 0.077 0.000 1.141 95 L HN 0.703 nan 8.230 nan 0.000 0.501 96 M N 4.477 124.092 119.600 0.025 0.000 2.327 96 M HA 0.251 4.730 4.480 -0.001 0.000 0.298 96 M C 0.464 176.774 176.300 0.017 0.000 1.065 96 M CA -0.706 54.605 55.300 0.017 0.000 0.916 96 M CB 2.056 34.652 32.600 -0.006 0.000 1.630 96 M HN 0.657 nan 8.290 nan 0.000 0.442 97 Q N 0.721 120.536 119.800 0.025 0.000 1.993 97 Q HA 0.024 4.364 4.340 -0.001 0.000 0.202 97 Q C 0.844 176.854 176.000 0.016 0.000 0.984 97 Q CA 1.393 57.212 55.803 0.026 0.000 0.837 97 Q CB -0.158 28.603 28.738 0.038 0.000 0.902 97 Q HN 0.737 nan 8.270 nan 0.000 0.423 98 T N 0.269 114.826 114.554 0.005 0.000 2.696 98 T HA 0.378 4.728 4.350 -0.001 0.000 0.291 98 T C -1.984 172.690 174.700 -0.043 0.000 1.095 98 T CA -0.481 61.614 62.100 -0.008 0.000 1.026 98 T CB 1.724 70.594 68.868 0.002 0.000 1.390 98 T HN 0.346 nan 8.240 nan 0.000 0.513 99 D N 0.644 121.012 120.400 -0.053 0.000 2.619 99 D HA 0.404 5.044 4.640 -0.001 0.000 0.241 99 D C 1.022 177.240 176.300 -0.136 0.000 1.087 99 D CA -0.829 53.112 54.000 -0.098 0.000 0.851 99 D CB 1.076 41.837 40.800 -0.066 0.000 1.474 99 D HN 0.315 nan 8.370 nan 0.000 0.478 100 L N 1.591 122.663 121.223 -0.253 0.000 2.103 100 L HA -0.274 4.066 4.340 -0.001 0.000 0.215 100 L C 2.010 178.775 176.870 -0.175 0.000 1.080 100 L CA 2.123 56.767 54.840 -0.327 0.000 0.764 100 L CB -0.925 40.876 42.059 -0.430 0.000 0.890 100 L HN 0.819 nan 8.230 nan 0.000 0.435 101 H N -0.033 118.938 119.070 -0.165 0.000 2.251 101 H HA -0.269 4.287 4.556 -0.001 0.000 0.294 101 H C 2.363 177.659 175.328 -0.053 0.000 1.078 101 H CA 2.324 58.316 56.048 -0.094 0.000 1.246 101 H CB -0.070 29.648 29.762 -0.073 0.000 1.358 101 H HN 0.355 nan 8.280 nan 0.000 0.488 102 R N 0.397 120.821 120.500 -0.127 0.000 2.193 102 R HA -0.069 4.271 4.340 -0.001 0.000 0.229 102 R C 2.370 178.601 176.300 -0.116 0.000 1.110 102 R CA 1.001 57.022 56.100 -0.131 0.000 0.988 102 R CB 0.073 30.383 30.300 0.017 0.000 0.871 102 R HN 0.203 nan 8.270 nan 0.000 0.458 103 V N 0.650 120.500 119.914 -0.107 0.000 2.273 103 V HA -0.224 3.896 4.120 -0.001 0.000 0.242 103 V C 2.320 178.387 176.094 -0.045 0.000 1.035 103 V CA 1.307 63.579 62.300 -0.047 0.000 1.013 103 V CB -0.361 31.436 31.823 -0.042 0.000 0.652 103 V HN 0.252 nan 8.190 nan 0.000 0.452 104 I N 0.563 121.083 120.570 -0.083 0.000 2.113 104 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 104 I C 2.747 178.814 176.117 -0.084 0.000 1.064 104 I CA 2.306 63.570 61.300 -0.059 0.000 1.320 104 I CB -1.357 36.593 38.000 -0.083 0.000 1.028 104 I HN 0.419 nan 8.210 nan 0.000 0.406 105 S N -0.052 115.533 115.700 -0.191 0.000 2.441 105 S HA -0.185 4.285 4.470 -0.001 0.000 0.242 105 S C 1.426 175.975 174.600 -0.085 0.000 1.018 105 S CA 2.104 60.187 58.200 -0.195 0.000 0.988 105 S CB -0.431 62.532 63.200 -0.395 0.000 0.778 105 S HN 0.695 nan 8.310 nan 0.000 0.498 106 T N -0.930 113.591 114.554 -0.055 0.000 3.516 106 T HA 0.463 4.812 4.350 -0.001 0.000 0.300 106 T C -0.570 174.134 174.700 0.006 0.000 0.995 106 T CA -0.690 61.400 62.100 -0.016 0.000 0.982 106 T CB 0.020 68.882 68.868 -0.009 0.000 1.199 106 T HN 0.601 nan 8.240 nan 0.000 0.481 107 Q N -1.084 118.722 119.800 0.011 0.000 2.889 107 Q HA 0.520 4.859 4.340 -0.001 0.000 0.262 107 Q C -1.048 174.974 176.000 0.036 0.000 0.966 107 Q CA -1.233 54.586 55.803 0.027 0.000 0.858 107 Q CB 0.404 29.166 28.738 0.040 0.000 1.845 107 Q HN 0.301 nan 8.270 nan 0.000 0.464 108 M N 2.294 121.911 119.600 0.028 0.000 2.185 108 M HA 0.630 5.110 4.480 -0.001 0.000 0.357 108 M C -0.969 175.344 176.300 0.022 0.000 1.260 108 M CA 0.052 55.371 55.300 0.032 0.000 1.124 108 M CB -0.186 32.425 32.600 0.020 0.000 1.600 108 M HN 0.520 nan 8.290 nan 0.000 0.467 109 L N 4.166 125.422 121.223 0.055 0.000 2.341 109 L HA 0.583 4.922 4.340 -0.001 0.000 0.278 109 L C 0.987 177.877 176.870 0.033 0.000 1.005 109 L CA -1.115 53.751 54.840 0.043 0.000 0.818 109 L CB 1.849 44.035 42.059 0.211 0.000 1.259 109 L HN 1.052 nan 8.230 nan 0.000 0.418 110 S N -0.358 115.284 115.700 -0.098 0.000 2.566 110 S HA -0.082 4.388 4.470 -0.001 0.000 0.280 110 S C 0.763 175.435 174.600 0.119 0.000 1.343 110 S CA -0.180 58.013 58.200 -0.012 0.000 1.036 110 S CB 0.953 64.108 63.200 -0.076 0.000 0.866 110 S HN 0.785 nan 8.310 nan 0.000 0.526 111 D N 0.733 121.214 120.400 0.135 0.000 2.265 111 D HA -0.156 4.483 4.640 -0.001 0.000 0.208 111 D C 1.292 177.697 176.300 0.175 0.000 0.977 111 D CA 1.620 55.745 54.000 0.209 0.000 0.871 111 D CB -0.178 40.726 40.800 0.174 0.000 0.925 111 D HN 0.718 nan 8.370 nan 0.000 0.485 112 D N -1.200 119.283 120.400 0.137 0.000 2.077 112 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 112 D C 1.683 178.095 176.300 0.186 0.000 0.986 112 D CA 1.160 55.249 54.000 0.148 0.000 0.829 112 D CB -0.178 40.704 40.800 0.137 0.000 0.983 112 D HN 0.257 nan 8.370 nan 0.000 0.453 113 H N -0.272 118.792 119.070 -0.011 0.000 2.353 113 H HA -0.113 4.443 4.556 -0.001 0.000 0.298 113 H C 1.950 177.219 175.328 -0.098 0.000 1.103 113 H CA 0.969 56.943 56.048 -0.124 0.000 1.293 113 H CB -0.254 29.470 29.762 -0.063 0.000 1.372 113 H HN 0.202 nan 8.280 nan 0.000 0.501 114 I N 0.816 121.509 120.570 0.204 0.000 2.163 114 I HA -0.263 3.906 4.170 -0.001 0.000 0.243 114 I C 2.104 178.329 176.117 0.180 0.000 1.085 114 I CA 1.440 62.867 61.300 0.212 0.000 1.347 114 I CB -1.197 36.981 38.000 0.296 0.000 1.044 114 I HN 0.437 nan 8.210 nan 0.000 0.408 115 Q N -0.963 118.938 119.800 0.169 0.000 2.172 115 Q HA -0.223 4.117 4.340 -0.001 0.000 0.200 115 Q C 2.246 178.187 176.000 -0.099 0.000 0.964 115 Q CA 1.214 57.078 55.803 0.101 0.000 0.855 115 Q CB -0.489 28.230 28.738 -0.032 0.000 0.918 115 Q HN 0.437 nan 8.270 nan 0.000 0.444 116 Y N 1.179 121.237 120.300 -0.403 0.000 2.070 116 Y HA -0.247 4.302 4.550 -0.001 0.000 0.279 116 Y C 1.880 177.580 175.900 -0.333 0.000 1.134 116 Y CA 1.139 58.819 58.100 -0.701 0.000 1.113 116 Y CB -0.556 37.490 38.460 -0.690 0.000 0.981 116 Y HN -0.031 nan 8.280 nan 0.000 0.487 117 F N -0.524 119.283 119.950 -0.239 0.000 2.126 117 F HA -0.190 4.336 4.527 -0.001 0.000 0.299 117 F C 2.422 178.082 175.800 -0.233 0.000 1.096 117 F CA 1.142 58.966 58.000 -0.292 0.000 1.255 117 F CB -1.377 37.522 39.000 -0.169 0.000 0.997 117 F HN 0.094 nan 8.300 nan 0.000 0.479 118 I N -1.236 119.364 120.570 0.050 0.000 2.493 118 I HA -0.275 3.895 4.170 -0.001 0.000 0.254 118 I C 2.224 178.324 176.117 -0.030 0.000 1.160 118 I CA 1.049 62.340 61.300 -0.014 0.000 1.445 118 I CB -0.649 37.362 38.000 0.019 0.000 1.086 118 I HN 0.172 nan 8.210 nan 0.000 0.433 119 Y N 0.654 120.865 120.300 -0.148 0.000 2.206 119 Y HA -0.171 4.379 4.550 -0.001 0.000 0.292 119 Y C 2.468 178.285 175.900 -0.139 0.000 1.123 119 Y CA 1.611 59.629 58.100 -0.137 0.000 1.142 119 Y CB -0.411 37.916 38.460 -0.222 0.000 1.006 119 Y HN 0.182 nan 8.280 nan 0.000 0.518 120 Q N -0.459 119.195 119.800 -0.244 0.000 2.061 120 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 120 Q C 2.072 177.910 176.000 -0.270 0.000 0.984 120 Q CA 2.512 58.150 55.803 -0.275 0.000 0.846 120 Q CB -0.399 28.183 28.738 -0.261 0.000 0.902 120 Q HN 0.484 nan 8.270 nan 0.000 0.421 121 T N 1.722 116.135 114.554 -0.236 0.000 2.607 121 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 121 T C 1.875 176.408 174.700 -0.277 0.000 1.049 121 T CA 1.167 63.120 62.100 -0.244 0.000 1.162 121 T CB -0.350 68.384 68.868 -0.223 0.000 0.863 121 T HN 0.181 nan 8.240 nan 0.000 0.424 122 L N 0.490 121.547 121.223 -0.277 0.000 2.362 122 L HA -0.006 4.333 4.340 -0.001 0.000 0.219 122 L C 2.685 179.368 176.870 -0.312 0.000 1.134 122 L CA 0.753 55.427 54.840 -0.277 0.000 0.807 122 L CB -0.358 41.570 42.059 -0.218 0.000 0.927 122 L HN 0.145 nan 8.230 nan 0.000 0.447 123 R N 0.451 120.724 120.500 -0.379 0.000 2.061 123 R HA -0.131 4.208 4.340 -0.001 0.000 0.230 123 R C 2.340 178.487 176.300 -0.256 0.000 1.140 123 R CA 1.586 57.498 56.100 -0.313 0.000 0.940 123 R CB -0.434 29.668 30.300 -0.330 0.000 0.839 123 R HN 0.243 nan 8.270 nan 0.000 0.429 124 A N 0.276 122.892 122.820 -0.340 0.000 1.841 124 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 124 A C 2.330 179.658 177.584 -0.427 0.000 1.199 124 A CA 1.990 53.704 52.037 -0.538 0.000 0.621 124 A CB -1.151 17.611 19.000 -0.397 0.000 0.835 124 A HN 0.221 nan 8.150 nan 0.000 0.445 125 V N 0.826 120.518 119.914 -0.370 0.000 2.357 125 V HA -0.393 3.727 4.120 -0.001 0.000 0.257 125 V C 2.603 178.416 176.094 -0.468 0.000 1.082 125 V CA 2.740 64.772 62.300 -0.446 0.000 1.078 125 V CB -0.816 30.704 31.823 -0.504 0.000 0.663 125 V HN 0.753 nan 8.190 nan 0.000 0.455 126 K N -0.386 119.827 120.400 -0.312 0.000 2.026 126 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 126 K C 2.212 178.785 176.600 -0.046 0.000 1.048 126 K CA 1.917 58.114 56.287 -0.150 0.000 0.929 126 K CB -0.351 32.100 32.500 -0.082 0.000 0.713 126 K HN 0.314 nan 8.250 nan 0.000 0.439 127 V N 1.677 121.542 119.914 -0.081 0.000 2.343 127 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 127 V C 2.177 178.336 176.094 0.109 0.000 1.051 127 V CA 1.650 63.982 62.300 0.053 0.000 1.036 127 V CB -0.220 31.643 31.823 0.067 0.000 0.654 127 V HN 0.344 nan 8.190 nan 0.000 0.451 128 L N -0.736 120.440 121.223 -0.078 0.000 2.017 128 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 128 L C 2.521 179.503 176.870 0.187 0.000 1.073 128 L CA 2.297 57.135 54.840 -0.005 0.000 0.745 128 L CB -1.098 40.899 42.059 -0.104 0.000 0.894 128 L HN 0.423 nan 8.230 nan 0.000 0.432 129 H N -0.539 118.530 119.070 -0.001 0.000 2.421 129 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 129 H C 2.236 177.581 175.328 0.028 0.000 1.087 129 H CA 0.604 56.663 56.048 0.019 0.000 1.330 129 H CB 0.030 29.799 29.762 0.012 0.000 1.388 129 H HN 0.443 nan 8.280 nan 0.000 0.526 130 G N -0.468 108.432 108.800 0.167 0.000 2.511 130 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.217 130 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.217 130 G C 1.325 176.275 174.900 0.083 0.000 1.133 130 G CA 0.370 45.536 45.100 0.110 0.000 0.792 130 G HN 0.218 nan 8.290 nan 0.000 0.539 131 S N 0.928 116.691 115.700 0.106 0.000 2.597 131 S HA 0.140 4.609 4.470 -0.001 0.000 0.224 131 S C 0.778 175.364 174.600 -0.024 0.000 0.955 131 S CA -0.313 57.909 58.200 0.036 0.000 0.933 131 S CB 0.060 63.314 63.200 0.090 0.000 0.788 131 S HN 0.407 nan 8.310 nan 0.000 0.488 132 N N 0.517 119.221 118.700 0.008 0.000 2.776 132 N HA -0.124 4.615 4.740 -0.001 0.000 0.250 132 N C -0.910 174.588 175.510 -0.020 0.000 1.112 132 N CA 0.444 53.482 53.050 -0.021 0.000 0.733 132 N CB -1.607 36.851 38.487 -0.048 0.000 1.097 132 N HN 0.287 nan 8.380 nan 0.000 0.558 133 V N 1.730 121.659 119.914 0.025 0.000 2.417 133 V HA 0.559 4.678 4.120 -0.001 0.000 0.291 133 V C 0.613 176.792 176.094 0.142 0.000 1.024 133 V CA -0.873 61.457 62.300 0.050 0.000 0.861 133 V CB 1.613 33.444 31.823 0.013 0.000 0.985 133 V HN 0.195 nan 8.190 nan 0.000 0.436 134 I N 1.497 122.163 120.570 0.161 0.000 2.441 134 I HA 0.510 4.680 4.170 -0.001 0.000 0.295 134 I C 1.177 177.469 176.117 0.292 0.000 0.994 134 I CA -0.597 60.830 61.300 0.211 0.000 1.144 134 I CB 1.466 39.535 38.000 0.114 0.000 1.314 134 I HN 0.614 nan 8.210 nan 0.000 0.445 135 H N 6.499 125.704 119.070 0.226 0.000 2.333 135 H HA 0.040 4.596 4.556 -0.001 0.000 0.302 135 H C 0.807 176.195 175.328 0.100 0.000 1.075 135 H CA 1.791 57.950 56.048 0.185 0.000 1.348 135 H CB 0.398 30.183 29.762 0.038 0.000 1.393 135 H HN 0.781 nan 8.280 nan 0.000 0.509 136 R N -0.332 120.329 120.500 0.268 0.000 3.994 136 R HA -0.210 4.129 4.340 -0.001 0.000 0.403 136 R C -0.427 175.970 176.300 0.161 0.000 1.126 136 R CA 1.199 57.392 56.100 0.155 0.000 1.143 136 R CB -1.701 28.646 30.300 0.078 0.000 1.695 136 R HN 0.398 nan 8.270 nan 0.000 0.555 137 D N -0.213 120.411 120.400 0.374 0.000 2.881 137 D HA 0.218 4.858 4.640 -0.001 0.000 0.325 137 D C -0.374 176.041 176.300 0.191 0.000 1.621 137 D CA -0.217 53.921 54.000 0.230 0.000 0.785 137 D CB 0.463 41.301 40.800 0.063 0.000 1.233 137 D HN 0.093 nan 8.370 nan 0.000 0.447 138 L N 1.733 122.955 121.223 -0.003 0.000 2.456 138 L HA 0.292 4.632 4.340 -0.001 0.000 0.272 138 L C 0.539 177.224 176.870 -0.308 0.000 1.189 138 L CA 0.567 55.193 54.840 -0.356 0.000 0.846 138 L CB 0.486 42.301 42.059 -0.406 0.000 1.111 138 L HN 0.137 nan 8.230 nan 0.000 0.475 139 K N 1.534 121.664 120.400 -0.450 0.000 2.711 139 K HA 0.332 4.652 4.320 -0.001 0.000 0.294 139 K C -2.863 173.426 176.600 -0.519 0.000 1.037 139 K CA -1.438 54.404 56.287 -0.742 0.000 0.858 139 K CB 1.051 33.044 32.500 -0.844 0.000 1.521 139 K HN -0.060 nan 8.250 nan 0.000 0.386 140 P HA -0.283 nan 4.420 nan 0.000 0.218 140 P C 1.241 178.433 177.300 -0.180 0.000 1.154 140 P CA 2.388 65.336 63.100 -0.254 0.000 0.872 140 P CB 0.041 31.686 31.700 -0.091 0.000 0.790 141 S N -2.597 113.000 115.700 -0.171 0.000 2.607 141 S HA 0.021 4.490 4.470 -0.001 0.000 0.224 141 S C 1.362 175.861 174.600 -0.168 0.000 0.969 141 S CA 0.446 58.562 58.200 -0.138 0.000 0.927 141 S CB -0.896 62.196 63.200 -0.180 0.000 0.772 141 S HN 0.065 nan 8.310 nan 0.000 0.533 142 N N 1.068 119.637 118.700 -0.218 0.000 2.230 142 N HA 0.310 5.049 4.740 -0.001 0.000 0.202 142 N C -0.589 174.771 175.510 -0.250 0.000 1.119 142 N CA 0.106 53.023 53.050 -0.221 0.000 0.851 142 N CB 0.345 38.691 38.487 -0.236 0.000 0.990 142 N HN 0.454 nan 8.380 nan 0.000 0.497 143 L N 1.858 122.932 121.223 -0.248 0.000 2.297 143 L HA 0.399 4.739 4.340 -0.001 0.000 0.277 143 L C -0.248 176.490 176.870 -0.219 0.000 1.040 143 L CA -0.318 54.368 54.840 -0.257 0.000 0.867 143 L CB 0.923 42.800 42.059 -0.303 0.000 1.244 143 L HN -0.170 nan 8.230 nan 0.000 0.433 144 L N 4.442 125.563 121.223 -0.171 0.000 2.350 144 L HA 0.519 4.859 4.340 -0.001 0.000 0.275 144 L C -0.138 176.658 176.870 -0.124 0.000 1.099 144 L CA -0.309 54.454 54.840 -0.129 0.000 0.808 144 L CB 1.500 43.505 42.059 -0.089 0.000 1.149 144 L HN 0.474 nan 8.230 nan 0.000 0.442 145 I N 1.980 122.488 120.570 -0.103 0.000 2.608 145 I HA 0.314 4.483 4.170 -0.001 0.000 0.295 145 I C -0.552 175.570 176.117 0.009 0.000 1.049 145 I CA -0.788 60.478 61.300 -0.058 0.000 1.063 145 I CB 2.092 40.020 38.000 -0.120 0.000 1.248 145 I HN 0.640 nan 8.210 nan 0.000 0.424 146 N N 2.611 121.343 118.700 0.053 0.000 2.725 146 N HA 0.403 5.142 4.740 -0.001 0.000 0.312 146 N C 0.409 175.974 175.510 0.092 0.000 1.295 146 N CA -0.781 52.308 53.050 0.066 0.000 0.914 146 N CB 0.269 38.797 38.487 0.068 0.000 1.177 146 N HN 0.421 nan 8.380 nan 0.000 0.601 147 S N 0.107 115.858 115.700 0.084 0.000 2.426 147 S HA -0.191 4.278 4.470 -0.001 0.000 0.220 147 S C 0.771 175.433 174.600 0.104 0.000 1.040 147 S CA 1.540 59.792 58.200 0.087 0.000 1.094 147 S CB -1.091 62.152 63.200 0.071 0.000 1.072 147 S HN 0.860 nan 8.310 nan 0.000 0.415 148 N N 2.156 120.914 118.700 0.096 0.000 3.058 148 N HA -0.021 4.719 4.740 -0.001 0.000 0.317 148 N C -0.308 175.296 175.510 0.158 0.000 1.266 148 N CA 0.213 53.323 53.050 0.100 0.000 1.145 148 N CB -1.842 36.695 38.487 0.083 0.000 1.426 148 N HN 0.379 nan 8.380 nan 0.000 0.561 149 C N 0.191 119.604 119.300 0.187 0.000 3.312 149 C HA -0.178 4.282 4.460 -0.001 0.000 0.257 149 C C -0.101 175.092 174.990 0.338 0.000 1.437 149 C CA 0.168 59.370 59.018 0.306 0.000 2.089 149 C CB -2.333 25.565 27.740 0.262 0.000 1.377 149 C HN 0.514 nan 8.230 nan 0.000 0.529 150 D N 0.364 120.885 120.400 0.201 0.000 2.249 150 D HA 0.462 5.101 4.640 -0.001 0.000 0.246 150 D C 0.003 176.335 176.300 0.053 0.000 1.114 150 D CA -0.004 54.064 54.000 0.113 0.000 0.854 150 D CB 1.070 41.928 40.800 0.097 0.000 1.132 150 D HN 0.539 nan 8.370 nan 0.000 0.461 151 L N 3.032 124.243 121.223 -0.020 0.000 2.272 151 L HA 0.358 4.697 4.340 -0.001 0.000 0.289 151 L C -0.605 176.222 176.870 -0.072 0.000 1.032 151 L CA -0.427 54.370 54.840 -0.073 0.000 0.810 151 L CB 0.310 42.307 42.059 -0.104 0.000 1.205 151 L HN 0.124 nan 8.230 nan 0.000 0.422 152 K N 5.041 125.395 120.400 -0.078 0.000 2.471 152 K HA 0.451 4.771 4.320 -0.001 0.000 0.252 152 K C -1.184 175.357 176.600 -0.098 0.000 0.938 152 K CA -0.859 55.394 56.287 -0.057 0.000 0.796 152 K CB 2.508 34.999 32.500 -0.014 0.000 1.161 152 K HN 0.326 nan 8.250 nan 0.000 0.425 153 V N 2.274 122.122 119.914 -0.111 0.000 2.583 153 V HA 0.257 4.377 4.120 -0.001 0.000 0.287 153 V C 0.672 176.700 176.094 -0.110 0.000 1.051 153 V CA -0.601 61.596 62.300 -0.173 0.000 1.010 153 V CB 0.283 31.965 31.823 -0.235 0.000 0.988 153 V HN 1.089 nan 8.190 nan 0.000 0.478 154 C N 1.382 120.553 119.300 -0.214 0.000 3.295 154 C HA 0.831 5.291 4.460 -0.001 0.000 0.370 154 C C -0.082 174.696 174.990 -0.352 0.000 1.974 154 C CA -0.425 58.485 59.018 -0.180 0.000 1.282 154 C CB 1.226 28.927 27.740 -0.064 0.000 2.380 154 C HN 0.931 nan 8.230 nan 0.000 0.443 155 D N -0.565 119.698 120.400 -0.228 0.000 2.990 155 D HA -0.166 4.474 4.640 -0.001 0.000 0.245 155 D C -0.584 175.434 176.300 -0.471 0.000 1.120 155 D CA 0.375 54.226 54.000 -0.248 0.000 0.838 155 D CB -1.444 39.237 40.800 -0.199 0.000 1.000 155 D HN 0.574 nan 8.370 nan 0.000 0.420 156 F N -0.074 119.771 119.950 -0.174 0.000 2.701 156 F HA 0.377 4.903 4.527 -0.001 0.000 0.295 156 F C 2.325 178.011 175.800 -0.191 0.000 1.165 156 F CA 0.218 58.066 58.000 -0.252 0.000 1.399 156 F CB 0.385 39.352 39.000 -0.055 0.000 0.996 156 F HN 0.341 nan 8.300 nan 0.000 0.513 157 G N -0.059 108.665 108.800 -0.126 0.000 2.535 157 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.218 157 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.218 157 G C 1.209 176.032 174.900 -0.129 0.000 1.122 157 G CA 0.551 45.561 45.100 -0.151 0.000 0.769 157 G HN 0.429 nan 8.290 nan 0.000 0.549 158 L N 0.114 121.260 121.223 -0.128 0.000 3.122 158 L HA 0.442 4.782 4.340 -0.001 0.000 0.274 158 L C 1.123 177.995 176.870 0.003 0.000 1.222 158 L CA -0.584 54.216 54.840 -0.067 0.000 1.028 158 L CB 0.360 42.381 42.059 -0.064 0.000 1.386 158 L HN 0.150 nan 8.230 nan 0.000 0.578 159 A N 0.882 123.735 122.820 0.055 0.000 2.332 159 A HA 0.761 5.080 4.320 -0.001 0.000 0.258 159 A C 0.040 177.803 177.584 0.299 0.000 1.087 159 A CA -0.094 52.073 52.037 0.216 0.000 0.802 159 A CB 0.610 19.840 19.000 0.382 0.000 1.042 159 A HN 0.231 nan 8.150 nan 0.000 0.489 160 R N 0.066 120.782 120.500 0.359 0.000 2.739 160 R HA 0.439 4.778 4.340 -0.001 0.000 0.271 160 R C -1.494 174.984 176.300 0.297 0.000 1.010 160 R CA -0.819 55.505 56.100 0.373 0.000 0.897 160 R CB 1.173 31.631 30.300 0.263 0.000 1.236 160 R HN 0.570 nan 8.270 nan 0.000 0.466 161 I N 3.101 123.820 120.570 0.248 0.000 2.353 161 I HA 0.407 4.577 4.170 -0.001 0.000 0.293 161 I C 0.666 176.824 176.117 0.069 0.000 0.992 161 I CA -0.700 60.647 61.300 0.077 0.000 1.268 161 I CB 0.858 38.864 38.000 0.009 0.000 1.387 161 I HN 0.425 nan 8.210 nan 0.000 0.478 162 I N 4.093 124.682 120.570 0.032 0.000 2.498 162 I HA 0.392 4.562 4.170 -0.001 0.000 0.301 162 I C 0.721 176.840 176.117 0.003 0.000 0.984 162 I CA -0.425 60.888 61.300 0.022 0.000 1.204 162 I CB 1.491 39.499 38.000 0.014 0.000 1.362 162 I HN 0.680 nan 8.210 nan 0.000 0.471 181 E N 0.424 120.460 120.200 -0.273 0.000 2.405 181 E HA 0.627 4.976 4.350 -0.001 0.000 0.249 181 E C -1.759 174.582 176.600 -0.431 0.000 1.028 181 E CA -0.551 55.632 56.400 -0.363 0.000 0.897 181 E CB 2.114 31.726 29.700 -0.146 0.000 1.262 181 E HN 0.349 nan 8.360 nan 0.000 0.442 182 F N -0.045 119.892 119.950 -0.022 0.000 2.508 182 F HA 0.492 5.018 4.527 -0.001 0.000 0.325 182 F C -0.187 175.593 175.800 -0.033 0.000 1.090 182 F CA -1.009 56.975 58.000 -0.025 0.000 0.945 182 F CB 2.352 41.335 39.000 -0.028 0.000 1.156 182 F HN 0.392 nan 8.300 nan 0.000 0.463 183 V N -0.441 119.582 119.914 0.183 0.000 3.114 183 V HA 0.766 4.885 4.120 -0.001 0.000 0.308 183 V C -0.035 176.073 176.094 0.024 0.000 1.168 183 V CA -0.660 61.683 62.300 0.072 0.000 1.015 183 V CB 1.183 33.037 31.823 0.051 0.000 1.050 183 V HN 0.881 nan 8.190 nan 0.000 0.433 184 A N 2.034 124.840 122.820 -0.024 0.000 1.929 184 A HA 0.426 4.745 4.320 -0.001 0.000 0.216 184 A C 1.168 178.665 177.584 -0.144 0.000 1.176 184 A CA 1.810 53.798 52.037 -0.081 0.000 0.628 184 A CB -0.505 18.436 19.000 -0.099 0.000 0.816 184 A HN 1.867 nan 8.150 nan 0.000 0.444 185 T N -4.193 110.281 114.554 -0.133 0.000 2.769 185 T HA 0.527 4.876 4.350 -0.001 0.000 0.306 185 T C -0.270 174.407 174.700 -0.038 0.000 1.400 185 T CA -0.410 61.553 62.100 -0.227 0.000 1.007 185 T CB 1.223 69.717 68.868 -0.623 0.000 1.392 185 T HN 0.354 nan 8.240 nan 0.000 0.500 186 R N -0.610 119.905 120.500 0.024 0.000 2.613 186 R HA 0.225 4.565 4.340 -0.001 0.000 0.361 186 R C 0.017 176.470 176.300 0.254 0.000 1.072 186 R CA -0.648 55.535 56.100 0.138 0.000 1.089 186 R CB -0.129 30.233 30.300 0.102 0.000 1.343 186 R HN 0.548 nan 8.270 nan 0.000 0.571 187 W N 0.348 121.612 121.300 -0.061 0.000 2.468 187 W HA -0.038 4.621 4.660 -0.001 0.000 0.262 187 W C 0.404 176.605 176.519 -0.530 0.000 1.241 187 W CA 0.613 57.776 57.345 -0.305 0.000 1.232 187 W CB -0.282 28.885 29.460 -0.489 0.000 1.124 187 W HN 0.233 nan 8.180 nan 0.000 0.597 188 Y N -1.277 119.245 120.300 0.370 0.000 2.500 188 Y HA 0.282 4.831 4.550 -0.001 0.000 0.246 188 Y C 1.164 177.281 175.900 0.361 0.000 1.146 188 Y CA -0.728 57.560 58.100 0.314 0.000 1.230 188 Y CB -0.173 38.390 38.460 0.173 0.000 1.214 188 Y HN -0.482 nan 8.280 nan 0.000 0.526 189 R N 1.693 122.388 120.500 0.325 0.000 2.390 189 R HA 0.498 4.838 4.340 -0.001 0.000 0.291 189 R C 0.182 176.449 176.300 -0.056 0.000 1.070 189 R CA -0.247 55.944 56.100 0.152 0.000 1.014 189 R CB 0.786 31.117 30.300 0.052 0.000 1.007 189 R HN 0.201 nan 8.270 nan 0.000 0.466 190 A N 5.855 128.491 122.820 -0.307 0.000 2.425 190 A HA 0.238 4.557 4.320 -0.001 0.000 0.249 190 A C -1.120 176.009 177.584 -0.758 0.000 1.084 190 A CA -1.142 50.266 52.037 -1.048 0.000 0.781 190 A CB 0.157 18.774 19.000 -0.639 0.000 1.019 190 A HN 0.482 nan 8.150 nan 0.000 0.490 191 P HA -0.273 nan 4.420 nan 0.000 0.216 191 P C 1.098 178.223 177.300 -0.292 0.000 1.153 191 P CA 1.864 64.672 63.100 -0.485 0.000 0.858 191 P CB 0.075 31.599 31.700 -0.294 0.000 0.789 192 E N 0.503 120.420 120.200 -0.471 0.000 2.110 192 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 192 E C 2.095 178.578 176.600 -0.196 0.000 0.988 192 E CA 1.080 57.276 56.400 -0.339 0.000 0.804 192 E CB -1.626 27.793 29.700 -0.469 0.000 0.745 192 E HN 0.094 nan 8.360 nan 0.000 0.458 193 V N 1.674 121.453 119.914 -0.226 0.000 2.332 193 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 193 V C 2.745 178.777 176.094 -0.103 0.000 1.055 193 V CA 2.273 64.474 62.300 -0.165 0.000 1.038 193 V CB -0.532 31.186 31.823 -0.174 0.000 0.651 193 V HN 0.231 nan 8.190 nan 0.000 0.450 194 M N -1.033 118.506 119.600 -0.101 0.000 2.117 194 M HA -0.156 4.324 4.480 -0.001 0.000 0.262 194 M C 2.071 178.445 176.300 0.124 0.000 1.065 194 M CA 1.941 57.244 55.300 0.004 0.000 1.114 194 M CB -0.369 32.138 32.600 -0.156 0.000 1.361 194 M HN 0.272 nan 8.290 nan 0.000 0.408 195 L N -1.414 119.854 121.223 0.076 0.000 2.034 195 L HA -0.046 4.294 4.340 -0.001 0.000 0.203 195 L C 1.729 178.631 176.870 0.054 0.000 1.074 195 L CA 0.697 55.609 54.840 0.120 0.000 0.748 195 L CB -0.949 41.225 42.059 0.192 0.000 0.905 195 L HN 0.201 nan 8.230 nan 0.000 0.439 196 T N -0.759 113.813 114.554 0.030 0.000 3.051 196 T HA 0.064 4.413 4.350 -0.001 0.000 0.356 196 T C 1.079 175.774 174.700 -0.010 0.000 1.204 196 T CA 0.355 62.462 62.100 0.011 0.000 0.990 196 T CB 0.792 69.660 68.868 0.001 0.000 1.628 196 T HN 0.334 nan 8.240 nan 0.000 0.550 197 S N -0.874 114.824 115.700 -0.002 0.000 2.666 197 S HA 0.410 4.879 4.470 -0.001 0.000 0.239 197 S C 0.761 175.376 174.600 0.025 0.000 1.031 197 S CA -0.351 57.855 58.200 0.010 0.000 1.015 197 S CB 0.297 63.521 63.200 0.039 0.000 0.981 197 S HN 0.705 nan 8.310 nan 0.000 0.547 198 A N 2.265 125.082 122.820 -0.005 0.000 3.048 198 A HA 0.321 4.640 4.320 -0.001 0.000 0.264 198 A C 0.764 178.284 177.584 -0.107 0.000 1.796 198 A CA -0.413 51.626 52.037 0.003 0.000 1.445 198 A CB -0.560 18.430 19.000 -0.017 0.000 1.074 198 A HN 0.454 nan 8.150 nan 0.000 0.621 199 K N 0.401 120.641 120.400 -0.266 0.000 2.500 199 K HA 0.185 4.505 4.320 -0.001 0.000 0.206 199 K C -0.906 175.111 176.600 -0.972 0.000 1.034 199 K CA 0.337 56.252 56.287 -0.621 0.000 1.179 199 K CB 0.091 32.123 32.500 -0.779 0.000 0.884 199 K HN 0.743 nan 8.250 nan 0.000 0.493 200 Y N -0.277 120.021 120.300 -0.004 0.000 2.830 200 Y HA 0.062 4.611 4.550 -0.001 0.000 0.255 200 Y C 0.483 176.375 175.900 -0.015 0.000 1.130 200 Y CA -0.921 57.181 58.100 0.004 0.000 1.217 200 Y CB 0.237 38.705 38.460 0.013 0.000 1.296 200 Y HN -0.049 nan 8.280 nan 0.000 0.571 201 S N -0.198 115.530 115.700 0.047 0.000 2.614 201 S HA 0.283 4.752 4.470 -0.001 0.000 0.265 201 S C 1.222 175.794 174.600 -0.047 0.000 1.303 201 S CA -0.729 57.473 58.200 0.003 0.000 1.000 201 S CB 1.463 64.655 63.200 -0.014 0.000 0.935 201 S HN 0.417 nan 8.310 nan 0.000 0.551 202 R N 0.792 121.209 120.500 -0.137 0.000 2.115 202 R HA -0.007 4.332 4.340 -0.001 0.000 0.226 202 R C 2.576 178.866 176.300 -0.016 0.000 1.100 202 R CA 1.027 56.899 56.100 -0.380 0.000 0.980 202 R CB -0.979 28.946 30.300 -0.625 0.000 0.875 202 R HN 0.830 nan 8.270 nan 0.000 0.445 203 A N 2.597 125.435 122.820 0.030 0.000 1.958 203 A HA -0.248 4.071 4.320 -0.001 0.000 0.221 203 A C 2.287 179.955 177.584 0.139 0.000 1.178 203 A CA 2.021 54.116 52.037 0.097 0.000 0.642 203 A CB -0.696 18.334 19.000 0.050 0.000 0.816 203 A HN 0.459 nan 8.150 nan 0.000 0.453 204 M N -1.598 118.058 119.600 0.094 0.000 2.279 204 M HA -0.135 4.345 4.480 -0.001 0.000 0.264 204 M C 0.751 177.168 176.300 0.196 0.000 1.062 204 M CA 2.311 57.682 55.300 0.117 0.000 1.099 204 M CB -0.812 31.808 32.600 0.033 0.000 1.394 204 M HN 0.118 nan 8.290 nan 0.000 0.426 205 D N 1.103 121.621 120.400 0.197 0.000 2.183 205 D HA -0.020 4.619 4.640 -0.001 0.000 0.203 205 D C 2.315 178.689 176.300 0.124 0.000 0.969 205 D CA 1.004 55.112 54.000 0.182 0.000 0.842 205 D CB -0.104 40.865 40.800 0.282 0.000 0.957 205 D HN 0.308 nan 8.370 nan 0.000 0.484 206 V N 0.667 120.678 119.914 0.161 0.000 2.453 206 V HA -0.141 3.979 4.120 -0.001 0.000 0.247 206 V C 2.102 178.247 176.094 0.085 0.000 1.048 206 V CA 0.901 63.252 62.300 0.086 0.000 1.049 206 V CB -0.310 31.575 31.823 0.103 0.000 0.672 206 V HN 0.388 nan 8.190 nan 0.000 0.457 207 W N 1.163 122.480 121.300 0.029 0.000 2.355 207 W HA -0.200 4.460 4.660 0.000 0.000 0.309 207 W C 2.474 179.026 176.519 0.055 0.000 1.206 207 W CA 2.020 59.393 57.345 0.046 0.000 1.284 207 W CB -0.463 29.030 29.460 0.056 0.000 1.145 207 W HN 0.326 nan 8.180 nan 0.000 0.502 208 S N 0.561 116.417 115.700 0.259 0.000 2.374 208 S HA -0.250 4.220 4.470 -0.001 0.000 0.227 208 S C 1.950 176.546 174.600 -0.006 0.000 1.037 208 S CA 1.745 60.061 58.200 0.195 0.000 1.024 208 S CB -1.075 62.212 63.200 0.145 0.000 0.861 208 S HN 0.345 nan 8.310 nan 0.000 0.456 209 C N 1.422 120.677 119.300 -0.075 0.000 2.413 209 C HA -0.076 4.383 4.460 -0.001 0.000 0.277 209 C C 2.995 177.856 174.990 -0.215 0.000 1.228 209 C CA 0.841 59.765 59.018 -0.156 0.000 1.731 209 C CB -1.756 25.896 27.740 -0.147 0.000 2.042 209 C HN 0.747 nan 8.230 nan 0.000 0.468 210 G N -1.193 107.446 108.800 -0.269 0.000 2.462 210 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.220 210 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.220 210 G C 1.449 176.103 174.900 -0.409 0.000 1.121 210 G CA 1.400 46.277 45.100 -0.372 0.000 0.758 210 G HN 0.620 nan 8.290 nan 0.000 0.559 211 C N -0.320 118.777 119.300 -0.338 0.000 2.485 211 C HA 0.233 4.693 4.460 -0.001 0.000 0.277 211 C C 2.709 177.643 174.990 -0.095 0.000 1.376 211 C CA -0.093 58.777 59.018 -0.248 0.000 1.759 211 C CB -0.744 26.989 27.740 -0.011 0.000 1.970 211 C HN 0.441 nan 8.230 nan 0.000 0.509 212 I N 0.399 120.899 120.570 -0.117 0.000 2.163 212 I HA -0.157 4.012 4.170 -0.001 0.000 0.240 212 I C 2.390 178.352 176.117 -0.259 0.000 1.081 212 I CA 1.156 62.360 61.300 -0.161 0.000 1.353 212 I CB -0.531 37.339 38.000 -0.218 0.000 1.054 212 I HN 0.173 nan 8.210 nan 0.000 0.407 213 L N 0.929 121.943 121.223 -0.349 0.000 1.971 213 L HA -0.250 4.090 4.340 -0.001 0.000 0.215 213 L C 2.589 179.010 176.870 -0.749 0.000 1.072 213 L CA 2.362 56.859 54.840 -0.571 0.000 0.758 213 L CB -1.163 40.581 42.059 -0.524 0.000 0.889 213 L HN 0.272 nan 8.230 nan 0.000 0.433 214 A N -0.952 121.563 122.820 -0.509 0.000 1.915 214 A HA -0.365 3.955 4.320 -0.001 0.000 0.220 214 A C 2.336 179.819 177.584 -0.169 0.000 1.198 214 A CA 2.315 54.152 52.037 -0.333 0.000 0.647 214 A CB -0.964 17.877 19.000 -0.265 0.000 0.825 214 A HN 0.655 nan 8.150 nan 0.000 0.456 215 E N -0.491 119.606 120.200 -0.172 0.000 2.153 215 E HA -0.130 4.220 4.350 -0.001 0.000 0.194 215 E C 1.894 178.449 176.600 -0.076 0.000 0.988 215 E CA 0.906 57.267 56.400 -0.064 0.000 0.811 215 E CB -0.206 29.494 29.700 0.001 0.000 0.746 215 E HN 0.677 nan 8.360 nan 0.000 0.466 216 L N -0.169 120.921 121.223 -0.222 0.000 2.056 216 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 216 L C 2.112 178.964 176.870 -0.031 0.000 1.078 216 L CA 0.797 55.534 54.840 -0.173 0.000 0.749 216 L CB -0.402 41.484 42.059 -0.288 0.000 0.901 216 L HN 0.175 nan 8.230 nan 0.000 0.433 217 F N -0.478 119.474 119.950 0.003 0.000 2.060 217 F HA -0.168 4.358 4.527 -0.001 0.000 0.295 217 F C 2.266 178.144 175.800 0.130 0.000 1.120 217 F CA 0.844 58.875 58.000 0.051 0.000 1.205 217 F CB -1.108 37.873 39.000 -0.033 0.000 0.986 217 F HN -0.103 nan 8.300 nan 0.000 0.470 218 L N -0.080 121.370 121.223 0.379 0.000 2.201 218 L HA -0.049 4.291 4.340 -0.001 0.000 0.212 218 L C 1.137 178.081 176.870 0.122 0.000 1.105 218 L CA 1.266 56.251 54.840 0.241 0.000 0.775 218 L CB -0.470 41.715 42.059 0.210 0.000 0.913 218 L HN 0.201 nan 8.230 nan 0.000 0.440 219 R N -0.512 120.045 120.500 0.095 0.000 3.872 219 R HA -0.192 4.147 4.340 -0.001 0.000 0.341 219 R C -0.168 176.153 176.300 0.036 0.000 1.172 219 R CA 0.917 57.049 56.100 0.053 0.000 0.901 219 R CB -1.865 28.468 30.300 0.055 0.000 1.422 219 R HN 0.577 nan 8.270 nan 0.000 0.523 220 R N -2.120 118.403 120.500 0.038 0.000 2.728 220 R HA 0.438 4.777 4.340 -0.001 0.000 0.274 220 R C -3.358 172.949 176.300 0.010 0.000 1.032 220 R CA -1.992 54.127 56.100 0.031 0.000 0.866 220 R CB 1.198 31.504 30.300 0.009 0.000 1.263 220 R HN -0.286 nan 8.270 nan 0.000 0.475 221 P HA 0.060 nan 4.420 nan 0.000 0.264 221 P C 0.205 177.374 177.300 -0.218 0.000 1.193 221 P CA -0.105 62.932 63.100 -0.106 0.000 0.763 221 P CB 0.533 32.093 31.700 -0.234 0.000 0.810 222 I N 2.497 122.894 120.570 -0.288 0.000 2.617 222 I HA -0.030 4.140 4.170 -0.001 0.000 0.256 222 I C -0.094 175.926 176.117 -0.163 0.000 1.167 222 I CA 1.016 62.126 61.300 -0.317 0.000 1.469 222 I CB 0.226 37.903 38.000 -0.538 0.000 1.098 222 I HN 0.112 nan 8.210 nan 0.000 0.436 223 F N 2.638 122.399 119.950 -0.315 0.000 2.597 223 F HA 0.394 4.921 4.527 -0.001 0.000 0.336 223 F C -2.189 173.197 175.800 -0.690 0.000 1.432 223 F CA -3.428 54.353 58.000 -0.364 0.000 1.120 223 F CB -0.359 38.518 39.000 -0.206 0.000 1.253 223 F HN -0.006 nan 8.300 nan 0.000 0.546 224 P HA 0.093 nan 4.420 nan 0.000 0.231 224 P C 0.740 177.642 177.300 -0.664 0.000 1.756 224 P CA 0.337 62.466 63.100 -1.618 0.000 0.990 224 P CB 0.074 30.994 31.700 -1.302 0.000 1.973 225 G N 1.949 110.569 108.800 -0.300 0.000 2.414 225 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.236 225 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.236 225 G C 0.919 176.123 174.900 0.507 0.000 1.293 225 G CA -0.499 44.709 45.100 0.180 0.000 0.869 225 G HN 0.329 nan 8.290 nan 0.000 0.556 226 R N 0.335 121.202 120.500 0.612 0.000 2.280 226 R HA 0.204 4.544 4.340 -0.001 0.000 0.195 226 R C -0.114 176.319 176.300 0.223 0.000 0.935 226 R CA 0.824 57.084 56.100 0.267 0.000 1.033 226 R CB 0.197 30.465 30.300 -0.053 0.000 0.964 226 R HN 0.814 nan 8.270 nan 0.000 0.489 227 D N -4.072 116.494 120.400 0.278 0.000 2.764 227 D HA -0.109 4.530 4.640 -0.001 0.000 0.293 227 D C 0.118 176.558 176.300 0.233 0.000 1.287 227 D CA -0.834 53.302 54.000 0.227 0.000 0.768 227 D CB -0.122 40.786 40.800 0.181 0.000 1.288 227 D HN -0.166 nan 8.370 nan 0.000 0.426 228 Y N 0.780 121.149 120.300 0.114 0.000 1.967 228 Y HA -0.343 4.207 4.550 0.000 0.000 0.260 228 Y C 2.616 178.580 175.900 0.107 0.000 1.181 228 Y CA 3.115 61.267 58.100 0.086 0.000 1.097 228 Y CB -0.215 38.278 38.460 0.056 0.000 0.934 228 Y HN 0.555 nan 8.280 nan 0.000 0.492 229 R N -1.226 119.491 120.500 0.362 0.000 2.094 229 R HA -0.283 4.057 4.340 -0.001 0.000 0.239 229 R C 2.370 178.738 176.300 0.114 0.000 1.137 229 R CA 2.051 58.319 56.100 0.280 0.000 0.943 229 R CB -0.802 29.693 30.300 0.325 0.000 0.850 229 R HN 0.620 nan 8.270 nan 0.000 0.433 230 H N 0.014 119.115 119.070 0.052 0.000 2.390 230 H HA -0.198 4.357 4.556 -0.001 0.000 0.298 230 H C 2.015 177.304 175.328 -0.066 0.000 1.106 230 H CA 2.314 58.368 56.048 0.009 0.000 1.297 230 H CB -0.141 29.643 29.762 0.037 0.000 1.375 230 H HN 0.275 nan 8.280 nan 0.000 0.509 231 Q N 0.215 119.919 119.800 -0.160 0.000 2.050 231 Q HA -0.083 4.257 4.340 -0.001 0.000 0.202 231 Q C 2.381 178.122 176.000 -0.432 0.000 0.980 231 Q CA 1.950 57.590 55.803 -0.272 0.000 0.840 231 Q CB -0.424 28.215 28.738 -0.167 0.000 0.898 231 Q HN 0.626 nan 8.270 nan 0.000 0.424 232 L N -0.503 120.459 121.223 -0.435 0.000 2.046 232 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 232 L C 2.161 178.735 176.870 -0.494 0.000 1.077 232 L CA 0.490 54.964 54.840 -0.610 0.000 0.747 232 L CB -0.472 41.366 42.059 -0.368 0.000 0.896 232 L HN 0.272 nan 8.230 nan 0.000 0.432 233 L N -0.544 120.541 121.223 -0.231 0.000 2.083 233 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 233 L C 2.295 179.044 176.870 -0.201 0.000 1.083 233 L CA 1.719 56.502 54.840 -0.094 0.000 0.752 233 L CB -0.502 41.541 42.059 -0.027 0.000 0.899 233 L HN 0.150 nan 8.230 nan 0.000 0.433 234 L N -1.718 119.264 121.223 -0.403 0.000 2.044 234 L HA -0.184 4.155 4.340 -0.001 0.000 0.205 234 L C 2.380 178.947 176.870 -0.506 0.000 1.075 234 L CA 1.027 55.622 54.840 -0.409 0.000 0.747 234 L CB -0.377 41.404 42.059 -0.462 0.000 0.903 234 L HN 0.163 nan 8.230 nan 0.000 0.435 235 I N -0.649 119.441 120.570 -0.799 0.000 2.127 235 I HA -0.333 3.837 4.170 -0.001 0.000 0.241 235 I C 2.317 178.221 176.117 -0.355 0.000 1.075 235 I CA 1.540 62.230 61.300 -1.018 0.000 1.334 235 I CB -0.372 37.090 38.000 -0.896 0.000 1.040 235 I HN 0.110 nan 8.210 nan 0.000 0.405 236 F N 1.065 120.899 119.950 -0.194 0.000 2.365 236 F HA -0.040 4.487 4.527 -0.001 0.000 0.300 236 F C 2.468 178.246 175.800 -0.036 0.000 1.090 236 F CA 0.858 58.806 58.000 -0.086 0.000 1.408 236 F CB -1.695 37.250 39.000 -0.091 0.000 1.060 236 F HN 0.025 nan 8.300 nan 0.000 0.534 237 G N -0.165 108.679 108.800 0.073 0.000 2.448 237 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.219 237 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.219 237 G C 1.753 176.665 174.900 0.020 0.000 1.127 237 G CA 0.811 45.918 45.100 0.011 0.000 0.766 237 G HN 0.389 nan 8.290 nan 0.000 0.552 238 I N 0.350 120.954 120.570 0.057 0.000 3.039 238 I HA 0.156 4.326 4.170 -0.001 0.000 0.270 238 I C 2.406 178.624 176.117 0.169 0.000 1.150 238 I CA 0.296 61.670 61.300 0.124 0.000 1.448 238 I CB 0.087 38.230 38.000 0.239 0.000 1.197 238 I HN 0.219 nan 8.210 nan 0.000 0.450 239 I N -0.704 119.997 120.570 0.219 0.000 3.251 239 I HA 0.382 4.551 4.170 -0.001 0.000 0.277 239 I C 0.798 177.033 176.117 0.198 0.000 1.268 239 I CA 0.319 61.772 61.300 0.255 0.000 1.449 239 I CB -0.312 37.919 38.000 0.384 0.000 1.083 239 I HN 0.182 nan 8.210 nan 0.000 0.464 240 G N 1.358 110.259 108.800 0.169 0.000 2.911 240 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.686 240 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.686 240 G C -0.397 174.485 174.900 -0.029 0.000 1.136 240 G CA -0.412 44.737 45.100 0.082 0.000 0.764 240 G HN 0.218 nan 8.290 nan 0.000 0.626 241 T N 5.072 119.528 114.554 -0.164 0.000 2.851 241 T HA 0.549 4.899 4.350 -0.001 0.000 0.298 241 T C -1.583 172.772 174.700 -0.575 0.000 0.977 241 T CA -0.216 61.540 62.100 -0.573 0.000 1.126 241 T CB 1.426 70.036 68.868 -0.431 0.000 0.916 241 T HN 0.595 nan 8.240 nan 0.000 0.529 242 P HA 0.347 nan 4.420 nan 0.000 0.280 242 P C 0.140 177.187 177.300 -0.421 0.000 1.244 242 P CA -0.131 62.627 63.100 -0.569 0.000 0.784 242 P CB 0.722 31.947 31.700 -0.792 0.000 0.913 243 H N -0.410 118.510 119.070 -0.249 0.000 3.207 243 H HA 0.217 4.773 4.556 -0.001 0.000 0.237 243 H C 1.119 176.380 175.328 -0.113 0.000 0.959 243 H CA 0.513 56.451 56.048 -0.183 0.000 1.091 243 H CB -0.150 29.514 29.762 -0.163 0.000 1.447 243 H HN 0.619 nan 8.280 nan 0.000 0.477 244 S N 0.561 116.209 115.700 -0.086 0.000 2.601 244 S HA 0.153 4.623 4.470 -0.001 0.000 0.271 244 S C 0.307 174.892 174.600 -0.025 0.000 1.305 244 S CA 0.291 58.463 58.200 -0.046 0.000 1.022 244 S CB 1.340 64.523 63.200 -0.029 0.000 0.940 244 S HN 0.418 nan 8.310 nan 0.000 0.525 245 D N 1.351 121.745 120.400 -0.011 0.000 2.133 245 D HA -0.144 4.496 4.640 -0.001 0.000 0.195 245 D C 1.722 178.034 176.300 0.021 0.000 0.997 245 D CA 1.357 55.360 54.000 0.005 0.000 0.840 245 D CB -0.126 40.678 40.800 0.006 0.000 0.947 245 D HN 0.638 nan 8.370 nan 0.000 0.452 246 N N 0.145 118.858 118.700 0.022 0.000 2.331 246 N HA -0.112 4.628 4.740 -0.001 0.000 0.180 246 N C 0.835 176.380 175.510 0.059 0.000 1.019 246 N CA 0.691 53.764 53.050 0.038 0.000 0.881 246 N CB 0.200 38.707 38.487 0.034 0.000 0.972 246 N HN 0.140 nan 8.380 nan 0.000 0.435 247 D N 0.963 121.389 120.400 0.043 0.000 2.075 247 D HA -0.074 4.565 4.640 -0.001 0.000 0.196 247 D C 1.287 177.659 176.300 0.120 0.000 0.985 247 D CA 0.794 54.831 54.000 0.062 0.000 0.834 247 D CB -0.277 40.500 40.800 -0.039 0.000 0.987 247 D HN 0.270 nan 8.370 nan 0.000 0.452 248 L N 0.724 121.985 121.223 0.064 0.000 2.801 248 L HA 0.150 4.490 4.340 -0.001 0.000 0.250 248 L C 2.449 179.375 176.870 0.094 0.000 1.222 248 L CA -0.215 54.685 54.840 0.100 0.000 1.054 248 L CB -0.749 41.334 42.059 0.040 0.000 1.330 248 L HN -0.029 nan 8.230 nan 0.000 0.426 249 R N -0.282 120.274 120.500 0.093 0.000 2.062 249 R HA -0.130 4.210 4.340 -0.001 0.000 0.231 249 R C 1.811 178.151 176.300 0.067 0.000 1.136 249 R CA 1.956 58.096 56.100 0.068 0.000 0.948 249 R CB -1.598 28.739 30.300 0.062 0.000 0.845 249 R HN 0.503 nan 8.270 nan 0.000 0.430 250 C N 1.066 120.412 119.300 0.077 0.000 2.546 250 C HA 0.375 4.834 4.460 -0.001 0.000 0.275 250 C C 0.125 175.146 174.990 0.052 0.000 1.393 250 C CA -0.623 58.423 59.018 0.048 0.000 1.703 250 C CB -1.113 26.636 27.740 0.015 0.000 1.710 250 C HN 0.526 nan 8.230 nan 0.000 0.581 251 I N 1.861 122.485 120.570 0.091 0.000 2.377 251 I HA 0.196 4.366 4.170 -0.001 0.000 0.282 251 I C 1.321 177.481 176.117 0.071 0.000 1.091 251 I CA 0.047 61.406 61.300 0.098 0.000 1.207 251 I CB -0.571 37.530 38.000 0.169 0.000 1.429 251 I HN 0.359 nan 8.210 nan 0.000 0.491 252 E N 3.503 123.733 120.200 0.051 0.000 2.338 252 E HA -0.102 4.247 4.350 -0.001 0.000 0.197 252 E C 1.196 177.820 176.600 0.041 0.000 1.007 252 E CA 0.519 56.944 56.400 0.041 0.000 0.849 252 E CB 0.167 29.886 29.700 0.031 0.000 0.774 252 E HN 0.456 nan 8.360 nan 0.000 0.506 253 S N 0.404 116.133 115.700 0.048 0.000 2.465 253 S HA 0.327 4.797 4.470 -0.001 0.000 0.279 253 S C -1.817 172.813 174.600 0.051 0.000 1.201 253 S CA -1.426 56.801 58.200 0.045 0.000 1.053 253 S CB 1.437 64.662 63.200 0.042 0.000 0.953 253 S HN 0.043 nan 8.310 nan 0.000 0.488 254 P HA -0.111 nan 4.420 nan 0.000 0.214 254 P C 1.998 179.329 177.300 0.052 0.000 1.163 254 P CA 1.810 64.934 63.100 0.039 0.000 0.883 254 P CB 0.031 31.748 31.700 0.029 0.000 0.788 255 R N 0.165 120.695 120.500 0.050 0.000 2.096 255 R HA -0.103 4.237 4.340 -0.001 0.000 0.240 255 R C 2.355 178.719 176.300 0.107 0.000 1.139 255 R CA 2.310 58.448 56.100 0.064 0.000 0.952 255 R CB -2.244 28.079 30.300 0.039 0.000 0.854 255 R HN 0.303 nan 8.270 nan 0.000 0.436 256 A N 0.819 123.697 122.820 0.095 0.000 1.933 256 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 256 A C 2.488 180.177 177.584 0.174 0.000 1.175 256 A CA 1.572 53.693 52.037 0.140 0.000 0.628 256 A CB -0.346 18.718 19.000 0.108 0.000 0.814 256 A HN 0.607 nan 8.150 nan 0.000 0.444 257 R N -0.323 120.245 120.500 0.113 0.000 2.075 257 R HA -0.079 4.260 4.340 -0.001 0.000 0.232 257 R C 2.107 178.447 176.300 0.067 0.000 1.126 257 R CA 1.309 57.456 56.100 0.079 0.000 0.963 257 R CB -0.238 30.091 30.300 0.048 0.000 0.858 257 R HN 0.521 nan 8.270 nan 0.000 0.435 258 E N 0.143 120.390 120.200 0.078 0.000 2.058 258 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 258 E C 1.784 178.421 176.600 0.061 0.000 0.997 258 E CA 1.294 57.726 56.400 0.055 0.000 0.801 258 E CB -0.484 29.256 29.700 0.066 0.000 0.746 258 E HN 0.365 nan 8.360 nan 0.000 0.450 259 Y N 1.431 121.748 120.300 0.029 0.000 2.053 259 Y HA -0.266 4.284 4.550 -0.001 0.000 0.277 259 Y C 2.391 178.317 175.900 0.043 0.000 1.159 259 Y CA 1.855 59.988 58.100 0.055 0.000 1.125 259 Y CB -0.533 37.985 38.460 0.096 0.000 0.969 259 Y HN -0.076 nan 8.280 nan 0.000 0.492 260 I N -0.037 120.603 120.570 0.118 0.000 2.091 260 I HA -0.376 3.793 4.170 -0.001 0.000 0.239 260 I C 2.244 178.262 176.117 -0.165 0.000 1.061 260 I CA 1.875 63.152 61.300 -0.039 0.000 1.317 260 I CB -0.519 37.421 38.000 -0.100 0.000 1.031 260 I HN 0.043 nan 8.210 nan 0.000 0.401 261 K N 0.765 121.089 120.400 -0.126 0.000 2.362 261 K HA -0.140 4.179 4.320 -0.001 0.000 0.202 261 K C 2.038 178.553 176.600 -0.142 0.000 1.045 261 K CA 1.444 57.651 56.287 -0.133 0.000 0.936 261 K CB -0.386 32.063 32.500 -0.085 0.000 0.747 261 K HN 0.485 nan 8.250 nan 0.000 0.467 262 S N -1.067 114.532 115.700 -0.168 0.000 2.575 262 S HA 0.160 4.630 4.470 -0.001 0.000 0.215 262 S C 0.517 174.992 174.600 -0.208 0.000 0.966 262 S CA -0.454 57.637 58.200 -0.183 0.000 0.911 262 S CB -0.047 63.032 63.200 -0.201 0.000 0.780 262 S HN 0.052 nan 8.310 nan 0.000 0.514 263 L N 1.371 122.464 121.223 -0.217 0.000 2.387 263 L HA 0.539 4.879 4.340 -0.001 0.000 0.266 263 L C -2.373 174.404 176.870 -0.155 0.000 1.059 263 L CA -2.816 51.927 54.840 -0.162 0.000 0.801 263 L CB 0.236 42.239 42.059 -0.094 0.000 1.223 263 L HN -0.039 nan 8.230 nan 0.000 0.456 264 P HA 0.022 nan 4.420 nan 0.000 0.265 264 P C -0.829 176.271 177.300 -0.333 0.000 1.193 264 P CA 0.047 62.994 63.100 -0.256 0.000 0.765 264 P CB 0.405 32.017 31.700 -0.145 0.000 0.823 265 M N 4.514 123.841 119.600 -0.456 0.000 2.103 265 M HA 0.357 4.837 4.480 -0.001 0.000 0.350 265 M C -1.713 174.343 176.300 -0.407 0.000 1.100 265 M CA -0.178 54.907 55.300 -0.359 0.000 1.042 265 M CB 0.010 32.448 32.600 -0.270 0.000 1.368 265 M HN 0.118 nan 8.290 nan 0.000 0.404 266 Y N 5.012 125.271 120.300 -0.069 0.000 2.387 266 Y HA 0.702 5.252 4.550 -0.001 0.000 0.330 266 Y C -2.257 173.617 175.900 -0.043 0.000 1.133 266 Y CA -2.278 55.798 58.100 -0.041 0.000 1.152 266 Y CB 0.976 39.427 38.460 -0.015 0.000 1.215 266 Y HN 0.519 nan 8.280 nan 0.000 0.466 267 P HA 0.287 nan 4.420 nan 0.000 0.282 267 P C -0.810 176.541 177.300 0.084 0.000 1.249 267 P CA -0.404 62.739 63.100 0.073 0.000 0.806 267 P CB 1.302 33.035 31.700 0.054 0.000 0.984 268 A N 2.544 125.406 122.820 0.070 0.000 2.613 268 A HA 0.334 4.653 4.320 -0.001 0.000 0.230 268 A C 0.632 178.257 177.584 0.069 0.000 1.051 268 A CA 0.546 52.634 52.037 0.084 0.000 0.754 268 A CB -0.686 18.366 19.000 0.088 0.000 0.979 268 A HN 0.696 nan 8.150 nan 0.000 0.510 269 A N 3.049 125.912 122.820 0.071 0.000 2.312 269 A HA 0.721 5.041 4.320 -0.001 0.000 0.326 269 A C -2.266 175.353 177.584 0.059 0.000 1.172 269 A CA -1.736 50.328 52.037 0.045 0.000 0.821 269 A CB 0.454 19.469 19.000 0.024 0.000 1.166 269 A HN 0.723 nan 8.150 nan 0.000 0.493 270 P HA 0.175 nan 4.420 nan 0.000 0.279 270 P C 0.836 178.172 177.300 0.059 0.000 1.318 270 P CA -0.197 62.933 63.100 0.049 0.000 0.819 270 P CB 0.612 32.331 31.700 0.031 0.000 0.927 271 L N 2.897 124.186 121.223 0.110 0.000 1.997 271 L HA -0.259 4.080 4.340 -0.001 0.000 0.216 271 L C 2.581 179.551 176.870 0.166 0.000 1.074 271 L CA 1.926 56.888 54.840 0.202 0.000 0.763 271 L CB -1.243 40.981 42.059 0.276 0.000 0.890 271 L HN 0.374 nan 8.230 nan 0.000 0.434 272 E N 1.244 121.508 120.200 0.106 0.000 2.164 272 E HA -0.315 4.034 4.350 -0.001 0.000 0.206 272 E C 1.871 178.492 176.600 0.034 0.000 1.032 272 E CA 2.425 58.864 56.400 0.064 0.000 0.832 272 E CB -0.722 29.000 29.700 0.036 0.000 0.742 272 E HN 0.590 nan 8.360 nan 0.000 0.460 273 K N 1.009 121.415 120.400 0.009 0.000 2.476 273 K HA 0.323 4.643 4.320 -0.001 0.000 0.196 273 K C 1.609 178.163 176.600 -0.076 0.000 1.025 273 K CA 0.748 57.020 56.287 -0.025 0.000 1.138 273 K CB -0.416 32.071 32.500 -0.022 0.000 0.860 273 K HN 0.387 nan 8.250 nan 0.000 0.515 274 M N -1.935 117.590 119.600 -0.125 0.000 2.379 274 M HA 0.440 4.919 4.480 -0.001 0.000 0.268 274 M C -0.741 175.256 176.300 -0.505 0.000 1.185 274 M CA 0.398 55.493 55.300 -0.340 0.000 1.121 274 M CB 1.170 33.489 32.600 -0.468 0.000 1.608 274 M HN 0.151 nan 8.290 nan 0.000 0.569 275 F N 1.452 121.368 119.950 -0.057 0.000 2.597 275 F HA 0.428 4.955 4.527 -0.001 0.000 0.336 275 F C -1.936 173.792 175.800 -0.120 0.000 1.432 275 F CA -1.869 56.070 58.000 -0.102 0.000 1.120 275 F CB 0.071 38.966 39.000 -0.174 0.000 1.253 275 F HN 0.020 nan 8.300 nan 0.000 0.546 276 P HA -0.188 nan 4.420 nan 0.000 0.215 276 P C 1.288 178.587 177.300 -0.001 0.000 1.157 276 P CA 1.388 64.493 63.100 0.008 0.000 0.863 276 P CB 0.120 31.815 31.700 -0.009 0.000 0.787 277 R N 0.605 121.107 120.500 0.005 0.000 3.298 277 R HA 0.397 4.736 4.340 -0.001 0.000 0.249 277 R C 0.383 176.671 176.300 -0.020 0.000 1.563 277 R CA 0.139 56.240 56.100 0.002 0.000 1.378 277 R CB -1.504 28.806 30.300 0.016 0.000 1.250 277 R HN 0.157 nan 8.270 nan 0.000 0.580 278 V N 1.126 120.996 119.914 -0.073 0.000 2.656 278 V HA 0.258 4.377 4.120 -0.001 0.000 0.307 278 V C -0.167 175.819 176.094 -0.180 0.000 1.051 278 V CA -1.412 60.757 62.300 -0.218 0.000 0.893 278 V CB 2.011 33.526 31.823 -0.513 0.000 0.999 278 V HN 0.699 nan 8.190 nan 0.000 0.426 279 N N 5.827 124.455 118.700 -0.119 0.000 2.347 279 N HA -0.026 4.713 4.740 -0.001 0.000 0.278 279 N C -1.647 173.855 175.510 -0.014 0.000 1.367 279 N CA -0.571 52.493 53.050 0.023 0.000 0.898 279 N CB 1.350 39.991 38.487 0.256 0.000 1.203 279 N HN 0.340 nan 8.380 nan 0.000 0.491 280 P HA -0.181 nan 4.420 nan 0.000 0.219 280 P C 0.937 178.264 177.300 0.044 0.000 1.145 280 P CA 1.963 65.066 63.100 0.004 0.000 0.813 280 P CB 0.178 31.890 31.700 0.020 0.000 0.771 281 K N -0.845 119.641 120.400 0.143 0.000 2.314 281 K HA 0.182 4.502 4.320 -0.001 0.000 0.198 281 K C 2.204 178.919 176.600 0.192 0.000 1.045 281 K CA 1.218 57.665 56.287 0.267 0.000 0.988 281 K CB -1.536 31.198 32.500 0.391 0.000 0.783 281 K HN 0.266 nan 8.250 nan 0.000 0.484 282 G N 0.814 109.524 108.800 -0.150 0.000 2.396 282 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.214 282 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.214 282 G C 1.606 176.261 174.900 -0.409 0.000 1.166 282 G CA 0.760 45.352 45.100 -0.847 0.000 0.793 282 G HN 0.320 nan 8.290 nan 0.000 0.533 283 I N 2.033 122.405 120.570 -0.329 0.000 2.091 283 I HA -0.197 3.973 4.170 -0.001 0.000 0.239 283 I C 2.332 178.384 176.117 -0.109 0.000 1.061 283 I CA 1.925 63.085 61.300 -0.234 0.000 1.317 283 I CB -1.239 36.681 38.000 -0.134 0.000 1.031 283 I HN 0.256 nan 8.210 nan 0.000 0.401 284 D N 0.736 121.122 120.400 -0.022 0.000 2.149 284 D HA -0.253 4.386 4.640 -0.001 0.000 0.194 284 D C 2.186 178.523 176.300 0.061 0.000 1.001 284 D CA 1.231 55.273 54.000 0.071 0.000 0.849 284 D CB 0.010 40.909 40.800 0.165 0.000 0.939 284 D HN 0.198 nan 8.370 nan 0.000 0.449 285 L N -0.280 120.906 121.223 -0.063 0.000 2.056 285 L HA 0.003 4.342 4.340 -0.001 0.000 0.207 285 L C 2.045 178.782 176.870 -0.223 0.000 1.078 285 L CA 1.200 55.841 54.840 -0.333 0.000 0.749 285 L CB -0.768 40.901 42.059 -0.650 0.000 0.901 285 L HN 0.187 nan 8.230 nan 0.000 0.433 286 L N -0.314 120.785 121.223 -0.207 0.000 1.990 286 L HA -0.290 4.050 4.340 -0.001 0.000 0.213 286 L C 2.629 179.425 176.870 -0.123 0.000 1.072 286 L CA 1.992 56.714 54.840 -0.196 0.000 0.755 286 L CB -0.770 41.157 42.059 -0.221 0.000 0.889 286 L HN 0.432 nan 8.230 nan 0.000 0.432 287 Q N -1.142 118.625 119.800 -0.055 0.000 2.181 287 Q HA -0.230 4.109 4.340 -0.001 0.000 0.205 287 Q C 2.270 178.285 176.000 0.026 0.000 0.980 287 Q CA 1.567 57.377 55.803 0.013 0.000 0.862 287 Q CB -0.034 28.732 28.738 0.047 0.000 0.905 287 Q HN 0.492 nan 8.270 nan 0.000 0.429 288 R N -0.770 119.733 120.500 0.005 0.000 2.148 288 R HA -0.013 4.326 4.340 -0.001 0.000 0.223 288 R C 2.012 178.322 176.300 0.017 0.000 1.088 288 R CA 0.949 57.067 56.100 0.030 0.000 0.985 288 R CB 0.045 30.369 30.300 0.039 0.000 0.880 288 R HN 0.298 nan 8.270 nan 0.000 0.451 289 M N 0.008 119.581 119.600 -0.046 0.000 2.299 289 M HA 0.023 4.503 4.480 -0.001 0.000 0.264 289 M C 0.810 177.075 176.300 -0.059 0.000 1.095 289 M CA 0.913 56.177 55.300 -0.060 0.000 1.165 289 M CB 0.288 32.795 32.600 -0.154 0.000 1.349 289 M HN -0.003 nan 8.290 nan 0.000 0.446 290 L N 2.003 123.116 121.223 -0.182 0.000 2.533 290 L HA 0.160 4.499 4.340 -0.001 0.000 0.239 290 L C -0.896 176.107 176.870 0.222 0.000 1.376 290 L CA -0.560 54.066 54.840 -0.357 0.000 1.240 290 L CB -0.752 41.035 42.059 -0.454 0.000 1.487 290 L HN -0.013 nan 8.230 nan 0.000 0.419 291 V N -0.122 120.060 119.914 0.447 0.000 2.513 291 V HA 0.156 4.276 4.120 -0.001 0.000 0.299 291 V C 0.764 177.171 176.094 0.522 0.000 1.035 291 V CA -0.588 61.978 62.300 0.443 0.000 0.889 291 V CB 2.035 34.015 31.823 0.262 0.000 0.988 291 V HN 0.308 nan 8.190 nan 0.000 0.440 292 F N 1.681 121.817 119.950 0.310 0.000 2.075 292 F HA -0.088 4.438 4.527 -0.001 0.000 0.297 292 F C 1.410 177.280 175.800 0.117 0.000 1.113 292 F CA 1.538 59.647 58.000 0.183 0.000 1.218 292 F CB 0.154 39.255 39.000 0.170 0.000 0.984 292 F HN 0.577 nan 8.300 nan 0.000 0.472 293 D N 1.947 122.440 120.400 0.156 0.000 2.346 293 D HA 0.032 4.671 4.640 -0.001 0.000 0.260 293 D C -1.550 174.752 176.300 0.003 0.000 1.252 293 D CA -1.574 52.443 54.000 0.028 0.000 0.895 293 D CB 1.084 41.955 40.800 0.118 0.000 1.097 293 D HN 0.124 nan 8.370 nan 0.000 0.489 294 P HA -0.146 nan 4.420 nan 0.000 0.222 294 P C 0.932 178.243 177.300 0.019 0.000 1.147 294 P CA 0.683 63.767 63.100 -0.026 0.000 0.790 294 P CB 0.380 32.031 31.700 -0.083 0.000 0.780 295 A N 0.957 123.788 122.820 0.019 0.000 1.872 295 A HA -0.115 4.205 4.320 -0.001 0.000 0.214 295 A C 2.288 179.904 177.584 0.052 0.000 1.187 295 A CA 1.340 53.398 52.037 0.034 0.000 0.614 295 A CB -0.879 18.140 19.000 0.033 0.000 0.826 295 A HN 0.109 nan 8.150 nan 0.000 0.442 296 K N -0.440 119.999 120.400 0.065 0.000 2.155 296 K HA -0.057 4.263 4.320 -0.001 0.000 0.203 296 K C 1.106 177.757 176.600 0.086 0.000 1.052 296 K CA 0.213 56.547 56.287 0.078 0.000 0.948 296 K CB -0.136 32.421 32.500 0.095 0.000 0.728 296 K HN 0.396 nan 8.250 nan 0.000 0.448 297 R N 2.102 122.659 120.500 0.096 0.000 2.566 297 R HA -0.049 4.291 4.340 -0.001 0.000 0.273 297 R C 0.156 176.508 176.300 0.087 0.000 0.981 297 R CA 0.036 56.202 56.100 0.110 0.000 1.091 297 R CB 0.115 30.496 30.300 0.135 0.000 0.924 297 R HN 0.135 nan 8.270 nan 0.000 0.411 298 I N 3.118 123.734 120.570 0.075 0.000 2.836 298 I HA 0.005 4.175 4.170 -0.001 0.000 0.285 298 I C 0.583 176.736 176.117 0.061 0.000 1.174 298 I CA 0.317 61.653 61.300 0.060 0.000 1.405 298 I CB 0.931 38.955 38.000 0.039 0.000 1.385 298 I HN 0.864 nan 8.210 nan 0.000 0.594 299 T N 3.217 117.807 114.554 0.060 0.000 2.936 299 T HA 0.517 4.867 4.350 -0.001 0.000 0.282 299 T C 0.958 175.680 174.700 0.035 0.000 1.003 299 T CA -0.134 62.010 62.100 0.073 0.000 1.005 299 T CB 1.632 70.553 68.868 0.088 0.000 1.097 299 T HN 0.706 nan 8.240 nan 0.000 0.532 300 A N 0.695 123.530 122.820 0.025 0.000 1.908 300 A HA -0.044 4.276 4.320 -0.001 0.000 0.218 300 A C 2.353 179.915 177.584 -0.037 0.000 1.181 300 A CA 2.021 54.017 52.037 -0.069 0.000 0.627 300 A CB -0.974 17.906 19.000 -0.200 0.000 0.818 300 A HN 0.965 nan 8.150 nan 0.000 0.445 301 K N -0.167 120.240 120.400 0.013 0.000 2.001 301 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 301 K C 1.881 178.499 176.600 0.030 0.000 1.048 301 K CA 1.524 57.832 56.287 0.035 0.000 0.932 301 K CB -0.218 32.320 32.500 0.063 0.000 0.715 301 K HN 0.611 nan 8.250 nan 0.000 0.437 302 E N 0.011 120.234 120.200 0.038 0.000 2.267 302 E HA -0.207 4.143 4.350 -0.001 0.000 0.197 302 E C 1.802 178.424 176.600 0.037 0.000 0.998 302 E CA 0.944 57.370 56.400 0.042 0.000 0.830 302 E CB -0.093 29.641 29.700 0.057 0.000 0.751 302 E HN 0.408 nan 8.360 nan 0.000 0.491 303 A N 1.152 123.977 122.820 0.009 0.000 1.930 303 A HA -0.054 4.266 4.320 -0.001 0.000 0.215 303 A C 2.182 179.774 177.584 0.014 0.000 1.176 303 A CA 0.575 52.603 52.037 -0.015 0.000 0.632 303 A CB -0.373 18.591 19.000 -0.061 0.000 0.819 303 A HN 0.103 nan 8.150 nan 0.000 0.445 304 L N -0.336 120.887 121.223 0.001 0.000 2.046 304 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 304 L C 2.579 179.337 176.870 -0.187 0.000 1.077 304 L CA 1.615 56.488 54.840 0.055 0.000 0.747 304 L CB -0.671 41.454 42.059 0.110 0.000 0.896 304 L HN 0.479 nan 8.230 nan 0.000 0.432 305 E N -0.954 119.027 120.200 -0.365 0.000 1.998 305 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 305 E C 0.748 177.275 176.600 -0.121 0.000 1.003 305 E CA 0.437 56.502 56.400 -0.557 0.000 0.829 305 E CB -0.523 29.058 29.700 -0.197 0.000 0.777 305 E HN 0.338 nan 8.360 nan 0.000 0.460 306 H N 2.654 121.678 119.070 -0.077 0.000 3.163 306 H HA -0.115 4.440 4.556 -0.001 0.000 0.288 306 H C -1.848 173.511 175.328 0.051 0.000 0.910 306 H CA -0.044 56.009 56.048 0.008 0.000 1.364 306 H CB 0.380 30.162 29.762 0.033 0.000 1.222 306 H HN -0.102 nan 8.280 nan 0.000 0.570 307 P HA -0.309 nan 4.420 nan 0.000 0.222 307 P C 1.307 178.758 177.300 0.251 0.000 1.147 307 P CA 2.571 65.653 63.100 -0.031 0.000 0.958 307 P CB -0.480 31.072 31.700 -0.247 0.000 0.788 308 Y N -0.703 119.827 120.300 0.383 0.000 2.332 308 Y HA -0.146 4.404 4.550 -0.001 0.000 0.283 308 Y C 1.256 177.294 175.900 0.230 0.000 1.186 308 Y CA 1.357 59.635 58.100 0.295 0.000 1.266 308 Y CB -0.492 38.137 38.460 0.281 0.000 0.973 308 Y HN -0.081 nan 8.280 nan 0.000 0.548 309 L N 1.057 122.481 121.223 0.334 0.000 3.096 309 L HA 0.154 4.493 4.340 -0.001 0.000 0.272 309 L C 0.906 177.882 176.870 0.176 0.000 1.311 309 L CA -0.036 54.943 54.840 0.231 0.000 0.943 309 L CB 0.255 42.505 42.059 0.319 0.000 1.348 309 L HN 0.264 nan 8.230 nan 0.000 0.562 310 Q N -2.590 117.284 119.800 0.123 0.000 2.391 310 Q HA 0.032 4.372 4.340 -0.001 0.000 0.211 310 Q C 1.310 177.333 176.000 0.039 0.000 0.908 310 Q CA 0.512 56.393 55.803 0.129 0.000 0.920 310 Q CB -0.075 28.716 28.738 0.089 0.000 1.056 310 Q HN 0.182 nan 8.270 nan 0.000 0.523 311 T N 0.072 114.602 114.554 -0.040 0.000 2.929 311 T HA -0.086 4.264 4.350 -0.001 0.000 0.271 311 T C 0.237 174.692 174.700 -0.409 0.000 1.085 311 T CA 1.256 63.223 62.100 -0.221 0.000 1.125 311 T CB -0.117 68.581 68.868 -0.283 0.000 0.874 311 T HN 0.445 nan 8.240 nan 0.000 0.494 312 Y N -1.780 118.353 120.300 -0.278 0.000 2.425 312 Y HA 0.318 4.868 4.550 -0.001 0.000 0.261 312 Y C 0.966 176.501 175.900 -0.609 0.000 1.084 312 Y CA -0.984 56.788 58.100 -0.547 0.000 1.248 312 Y CB 0.034 37.934 38.460 -0.933 0.000 1.270 312 Y HN 0.136 nan 8.280 nan 0.000 0.524 313 H N 1.891 120.822 119.070 -0.230 0.000 2.964 313 H HA 0.109 4.664 4.556 -0.001 0.000 0.368 313 H C -0.241 175.117 175.328 0.051 0.000 1.212 313 H CA 0.821 56.897 56.048 0.046 0.000 1.421 313 H CB 0.432 30.261 29.762 0.112 0.000 1.385 313 H HN 0.225 nan 8.280 nan 0.000 0.614 314 D N 3.346 123.570 120.400 -0.294 0.000 2.842 314 D HA 0.006 4.646 4.640 -0.001 0.000 0.178 314 D C -2.576 173.589 176.300 -0.224 0.000 1.244 314 D CA -0.697 53.151 54.000 -0.253 0.000 1.403 314 D CB 0.449 41.234 40.800 -0.025 0.000 1.293 314 D HN 0.411 nan 8.370 nan 0.000 0.680 315 P HA -0.075 nan 4.420 nan 0.000 0.280 315 P C 0.405 177.697 177.300 -0.014 0.000 1.359 315 P CA 0.575 63.614 63.100 -0.102 0.000 0.744 315 P CB 0.313 31.971 31.700 -0.070 0.000 1.236 316 N N 0.068 118.761 118.700 -0.012 0.000 2.984 316 N HA -0.028 4.711 4.740 -0.001 0.000 0.235 316 N C 0.398 175.932 175.510 0.040 0.000 1.025 316 N CA 0.290 53.348 53.050 0.013 0.000 1.173 316 N CB -0.838 37.648 38.487 -0.001 0.000 1.615 316 N HN 0.035 nan 8.380 nan 0.000 0.560 317 D N 1.773 122.204 120.400 0.050 0.000 2.736 317 D HA 0.038 4.678 4.640 -0.001 0.000 0.228 317 D C -1.002 175.365 176.300 0.112 0.000 1.077 317 D CA 0.603 54.645 54.000 0.071 0.000 1.096 317 D CB -0.504 40.346 40.800 0.084 0.000 1.138 317 D HN 0.194 nan 8.370 nan 0.000 0.461 318 E N 1.387 121.646 120.200 0.099 0.000 2.712 318 E HA 0.155 4.504 4.350 -0.001 0.000 0.372 318 E C -2.516 174.156 176.600 0.120 0.000 1.058 318 E CA -1.438 55.039 56.400 0.127 0.000 0.747 318 E CB 1.194 30.991 29.700 0.163 0.000 1.596 318 E HN 0.236 nan 8.360 nan 0.000 0.380 319 P HA 0.043 nan 4.420 nan 0.000 0.265 319 P C 0.371 177.758 177.300 0.144 0.000 1.193 319 P CA 0.385 63.572 63.100 0.145 0.000 0.765 319 P CB 0.697 32.521 31.700 0.207 0.000 0.823 320 E N 2.441 122.708 120.200 0.112 0.000 2.465 320 E HA 0.353 4.702 4.350 -0.001 0.000 0.195 320 E C 1.091 177.753 176.600 0.103 0.000 1.028 320 E CA 0.162 56.620 56.400 0.098 0.000 0.899 320 E CB -0.677 29.070 29.700 0.078 0.000 1.032 320 E HN 0.789 nan 8.360 nan 0.000 0.468 321 G N 0.664 109.542 108.800 0.130 0.000 2.622 321 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.272 321 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.272 321 G C -0.135 174.800 174.900 0.057 0.000 1.308 321 G CA 0.099 45.276 45.100 0.129 0.000 0.919 321 G HN 0.895 nan 8.290 nan 0.000 0.565 322 E N -0.525 119.687 120.200 0.021 0.000 2.343 322 E HA 0.409 4.759 4.350 -0.001 0.000 0.288 322 E C -3.023 173.550 176.600 -0.045 0.000 0.907 322 E CA -2.008 54.384 56.400 -0.013 0.000 0.792 322 E CB 2.226 31.907 29.700 -0.032 0.000 1.275 322 E HN 0.366 nan 8.360 nan 0.000 0.402 323 P HA -0.093 nan 4.420 nan 0.000 0.261 323 P C -0.656 176.580 177.300 -0.107 0.000 1.158 323 P CA 0.871 63.934 63.100 -0.061 0.000 0.758 323 P CB 0.363 32.040 31.700 -0.038 0.000 0.763 324 I N 5.659 126.127 120.570 -0.170 0.000 2.460 324 I HA 0.356 4.526 4.170 -0.001 0.000 0.298 324 I C -1.860 174.166 176.117 -0.151 0.000 0.989 324 I CA -2.612 58.538 61.300 -0.250 0.000 1.173 324 I CB 1.881 39.557 38.000 -0.540 0.000 1.338 324 I HN 0.207 nan 8.210 nan 0.000 0.456 325 P HA 0.254 nan 4.420 nan 0.000 0.285 325 P C -2.443 174.863 177.300 0.010 0.000 1.259 325 P CA -1.669 61.416 63.100 -0.026 0.000 0.794 325 P CB 0.923 32.625 31.700 0.004 0.000 0.940 326 P HA -0.238 nan 4.420 nan 0.000 0.218 326 P C 1.677 179.075 177.300 0.163 0.000 1.152 326 P CA 2.023 65.190 63.100 0.113 0.000 0.857 326 P CB -0.377 31.360 31.700 0.063 0.000 0.787 327 S N -1.964 113.805 115.700 0.116 0.000 2.493 327 S HA -0.198 4.272 4.470 -0.001 0.000 0.243 327 S C 1.714 176.362 174.600 0.080 0.000 0.991 327 S CA 0.595 58.862 58.200 0.111 0.000 0.957 327 S CB -1.719 61.532 63.200 0.086 0.000 0.756 327 S HN 0.077 nan 8.310 nan 0.000 0.521 328 F N 1.557 121.444 119.950 -0.104 0.000 2.202 328 F HA 0.116 4.642 4.527 -0.001 0.000 0.301 328 F C 0.611 176.325 175.800 -0.144 0.000 1.082 328 F CA 0.767 58.653 58.000 -0.190 0.000 1.313 328 F CB -0.060 38.703 39.000 -0.394 0.000 1.024 328 F HN 0.199 nan 8.300 nan 0.000 0.495 329 F N 0.617 120.441 119.950 -0.211 0.000 2.879 329 F HA 0.333 4.860 4.527 -0.001 0.000 0.354 329 F C 1.563 176.826 175.800 -0.895 0.000 1.291 329 F CA -0.374 57.160 58.000 -0.776 0.000 1.238 329 F CB -1.146 37.500 39.000 -0.590 0.000 1.005 329 F HN 0.035 nan 8.300 nan 0.000 0.508 330 E N 0.773 120.796 120.200 -0.295 0.000 2.164 330 E HA -0.319 4.030 4.350 -0.001 0.000 0.206 330 E C 1.725 178.148 176.600 -0.295 0.000 1.032 330 E CA 2.487 58.809 56.400 -0.130 0.000 0.832 330 E CB -1.646 27.988 29.700 -0.110 0.000 0.742 330 E HN 0.504 nan 8.360 nan 0.000 0.460 331 F N 1.077 120.912 119.950 -0.191 0.000 2.307 331 F HA 0.015 4.541 4.527 -0.001 0.000 0.301 331 F C 1.293 177.007 175.800 -0.143 0.000 1.076 331 F CA 1.178 59.041 58.000 -0.228 0.000 1.383 331 F CB -0.433 38.452 39.000 -0.191 0.000 1.055 331 F HN 0.063 nan 8.300 nan 0.000 0.526 332 D N -0.581 119.574 120.400 -0.408 0.000 2.352 332 D HA -0.057 4.582 4.640 -0.001 0.000 0.232 332 D C 1.025 177.081 176.300 -0.406 0.000 1.055 332 D CA 0.698 54.485 54.000 -0.355 0.000 0.891 332 D CB -0.485 39.987 40.800 -0.548 0.000 0.897 332 D HN 0.524 nan 8.370 nan 0.000 0.529 333 H N -1.143 118.025 119.070 0.162 0.000 2.916 333 H HA 0.129 4.684 4.556 -0.001 0.000 0.262 333 H C -0.522 175.037 175.328 0.384 0.000 1.178 333 H CA -0.210 55.973 56.048 0.226 0.000 1.090 333 H CB 0.230 30.113 29.762 0.201 0.000 1.657 333 H HN 0.033 nan 8.280 nan 0.000 0.601 334 Y N 0.482 120.839 120.300 0.095 0.000 2.350 334 Y HA 0.408 4.958 4.550 0.000 0.000 0.338 334 Y C 1.082 177.016 175.900 0.056 0.000 0.961 334 Y CA -1.217 56.930 58.100 0.079 0.000 1.100 334 Y CB 1.242 39.753 38.460 0.085 0.000 1.179 334 Y HN 0.060 nan 8.280 nan 0.000 0.454 335 K N 1.402 121.885 120.400 0.139 0.000 2.410 335 K HA 0.256 4.576 4.320 -0.001 0.000 0.200 335 K C 0.254 176.904 176.600 0.082 0.000 1.023 335 K CA 0.167 56.508 56.287 0.090 0.000 1.149 335 K CB -0.347 32.180 32.500 0.045 0.000 0.859 335 K HN 0.676 nan 8.250 nan 0.000 0.514 336 E N 0.144 120.413 120.200 0.115 0.000 2.410 336 E HA 0.477 4.826 4.350 -0.001 0.000 0.255 336 E C 0.230 176.877 176.600 0.078 0.000 1.194 336 E CA 0.413 56.868 56.400 0.092 0.000 0.955 336 E CB 1.003 30.776 29.700 0.121 0.000 0.988 336 E HN 0.499 nan 8.360 nan 0.000 0.461 337 A N 1.310 124.164 122.820 0.056 0.000 2.304 337 A HA 0.476 4.795 4.320 -0.001 0.000 0.301 337 A C -0.953 176.656 177.584 0.041 0.000 1.132 337 A CA -0.535 51.528 52.037 0.042 0.000 0.819 337 A CB 0.298 19.317 19.000 0.031 0.000 1.094 337 A HN 0.327 nan 8.150 nan 0.000 0.492 338 L N 1.372 122.613 121.223 0.030 0.000 2.379 338 L HA 0.584 4.924 4.340 -0.001 0.000 0.269 338 L C 1.206 178.086 176.870 0.017 0.000 1.084 338 L CA 0.333 55.185 54.840 0.020 0.000 0.802 338 L CB 1.515 43.573 42.059 -0.002 0.000 1.175 338 L HN 0.939 nan 8.230 nan 0.000 0.448 339 T N -2.903 111.661 114.554 0.017 0.000 2.919 339 T HA 0.387 4.737 4.350 -0.001 0.000 0.282 339 T C 1.089 175.798 174.700 0.016 0.000 1.020 339 T CA -0.187 61.922 62.100 0.016 0.000 0.994 339 T CB 0.842 69.719 68.868 0.014 0.000 1.180 339 T HN 0.537 nan 8.240 nan 0.000 0.566 340 T N 0.825 115.386 114.554 0.011 0.000 2.708 340 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 340 T C 1.906 176.591 174.700 -0.026 0.000 1.037 340 T CA 0.866 62.971 62.100 0.007 0.000 1.146 340 T CB -0.281 68.582 68.868 -0.008 0.000 0.865 340 T HN 0.459 nan 8.240 nan 0.000 0.435 341 K N 1.448 121.841 120.400 -0.013 0.000 2.103 341 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 341 K C 2.021 178.657 176.600 0.060 0.000 1.048 341 K CA 1.184 57.493 56.287 0.036 0.000 0.930 341 K CB -0.723 31.817 32.500 0.067 0.000 0.716 341 K HN 0.405 nan 8.250 nan 0.000 0.444 342 D N 0.926 121.345 120.400 0.032 0.000 2.123 342 D HA -0.146 4.494 4.640 -0.001 0.000 0.196 342 D C 2.115 178.437 176.300 0.036 0.000 0.992 342 D CA 0.858 54.875 54.000 0.028 0.000 0.833 342 D CB -0.154 40.655 40.800 0.015 0.000 0.954 342 D HN 0.142 nan 8.370 nan 0.000 0.455 343 L N 0.516 121.758 121.223 0.032 0.000 2.027 343 L HA -0.142 4.198 4.340 -0.001 0.000 0.206 343 L C 2.492 179.426 176.870 0.107 0.000 1.074 343 L CA 1.090 55.972 54.840 0.069 0.000 0.745 343 L CB -0.297 41.834 42.059 0.120 0.000 0.898 343 L HN -0.035 nan 8.230 nan 0.000 0.433 344 K N 0.242 120.570 120.400 -0.120 0.000 2.103 344 K HA -0.197 4.123 4.320 -0.001 0.000 0.207 344 K C 2.138 178.912 176.600 0.290 0.000 1.048 344 K CA 1.405 57.438 56.287 -0.423 0.000 0.930 344 K CB -0.004 32.062 32.500 -0.723 0.000 0.716 344 K HN 0.256 nan 8.250 nan 0.000 0.444 345 K N 0.572 121.146 120.400 0.290 0.000 2.097 345 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 345 K C 2.094 178.857 176.600 0.273 0.000 1.050 345 K CA 0.841 57.278 56.287 0.250 0.000 0.938 345 K CB -0.011 32.510 32.500 0.034 0.000 0.718 345 K HN 0.113 nan 8.250 nan 0.000 0.442 346 L N 0.784 122.124 121.223 0.195 0.000 1.994 346 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 346 L C 2.432 179.445 176.870 0.238 0.000 1.071 346 L CA 1.416 56.351 54.840 0.158 0.000 0.745 346 L CB -0.527 41.548 42.059 0.028 0.000 0.892 346 L HN 0.187 nan 8.230 nan 0.000 0.431 347 I N -1.005 119.753 120.570 0.313 0.000 2.163 347 I HA -0.367 3.802 4.170 -0.001 0.000 0.243 347 I C 2.523 178.924 176.117 0.473 0.000 1.085 347 I CA 1.530 63.059 61.300 0.381 0.000 1.347 347 I CB -0.483 37.824 38.000 0.511 0.000 1.044 347 I HN 0.536 nan 8.210 nan 0.000 0.408 348 W N 2.705 124.282 121.300 0.461 0.000 2.315 348 W HA -0.286 4.374 4.660 -0.001 0.000 0.323 348 W C 2.347 179.045 176.519 0.299 0.000 1.233 348 W CA 1.963 59.547 57.345 0.398 0.000 1.267 348 W CB -0.658 29.068 29.460 0.444 0.000 1.160 348 W HN 0.231 nan 8.180 nan 0.000 0.474 349 N N 0.871 119.879 118.700 0.513 0.000 2.036 349 N HA -0.259 4.481 4.740 -0.001 0.000 0.195 349 N C 1.499 177.100 175.510 0.152 0.000 1.037 349 N CA 2.303 55.544 53.050 0.318 0.000 0.855 349 N CB -1.136 37.498 38.487 0.244 0.000 1.033 349 N HN 0.190 nan 8.380 nan 0.000 0.423 350 E N 0.959 121.239 120.200 0.134 0.000 2.219 350 E HA -0.098 4.252 4.350 -0.001 0.000 0.198 350 E C 1.842 178.433 176.600 -0.015 0.000 0.998 350 E CA 0.880 57.318 56.400 0.063 0.000 0.818 350 E CB -0.284 29.463 29.700 0.079 0.000 0.741 350 E HN 0.461 nan 8.360 nan 0.000 0.477 351 I N -1.091 119.419 120.570 -0.100 0.000 2.480 351 I HA -0.125 4.045 4.170 -0.001 0.000 0.251 351 I C 1.308 177.109 176.117 -0.527 0.000 1.124 351 I CA 0.572 61.671 61.300 -0.335 0.000 1.444 351 I CB -0.107 37.582 38.000 -0.518 0.000 1.098 351 I HN 0.058 nan 8.210 nan 0.000 0.428 352 F N 0.247 120.034 119.950 -0.272 0.000 2.619 352 F HA 0.125 4.651 4.527 -0.001 0.000 0.293 352 F C 1.466 177.201 175.800 -0.110 0.000 1.119 352 F CA 0.197 58.050 58.000 -0.245 0.000 1.445 352 F CB -0.070 38.704 39.000 -0.376 0.000 1.119 352 F HN -0.137 nan 8.300 nan 0.000 0.573 353 S N 0.000 115.743 115.700 0.072 0.000 2.498 353 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 353 S CA 0.000 58.239 58.200 0.065 0.000 1.107 353 S CB 0.000 63.248 63.200 0.080 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517