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 1lvo_1_E DATA FIRST_RESID 1 DATA SEQUENCE SGLRKMAQPS GLVEPCIVRV SYGNNVLNGL WLGDEVICPR HVIASDTTRV DATA SEQUENCE INYENEMSSV RLHNFSVSKN NVFLGVVSAR YKGVNLVLKV NQVNPNTPEH DATA SEQUENCE KFKSIKAGES FNILACYEGC PGSVYGVNMR SQGTIKGSFI AGTCGSVGYV DATA SEQUENCE LENGILYFVY MHHLELGNGS HVGSNFEGEM YGGYEDQPSM QLEGTNVMSS DATA SEQUENCE DNVVAFLYAA LINGERWFVT NTSMSLESYN TWAKTNSFTE LSSTDAFSML DATA SEQUENCE AAKTGQSVEK LLDSIVRLNK GFGGRTILSY GSLCDEFTPT EVIRQMYGV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 1 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 2 G N 1.472 110.255 108.800 -0.029 0.000 2.642 2 G HA2 -0.055 3.905 3.960 0.000 0.000 0.231 2 G HA3 -0.055 3.905 3.960 0.000 0.000 0.231 2 G C -0.840 174.029 174.900 -0.051 0.000 1.338 2 G CA -0.047 45.038 45.100 -0.024 0.000 0.883 2 G HN 1.541 nan 8.290 nan 0.000 0.570 3 L N 0.150 121.346 121.223 -0.044 0.000 2.376 3 L HA 0.834 5.174 4.340 0.000 0.000 0.275 3 L C 0.183 177.058 176.870 0.009 0.000 0.987 3 L CA -0.611 54.157 54.840 -0.120 0.000 0.828 3 L CB 1.664 43.529 42.059 -0.323 0.000 1.249 3 L HN 0.746 nan 8.230 nan 0.000 0.409 4 R N 3.033 123.580 120.500 0.079 0.000 2.514 4 R HA 0.488 4.828 4.340 0.000 0.000 0.301 4 R C -0.899 175.631 176.300 0.384 0.000 0.962 4 R CA -1.178 55.045 56.100 0.205 0.000 0.882 4 R CB 1.841 32.213 30.300 0.120 0.000 1.143 4 R HN 0.400 nan 8.270 nan 0.000 0.452 5 K N 2.926 123.586 120.400 0.434 0.000 2.298 5 K HA 0.237 4.557 4.320 0.000 0.000 0.280 5 K C -0.628 176.067 176.600 0.157 0.000 1.032 5 K CA 0.568 57.039 56.287 0.307 0.000 0.958 5 K CB 0.658 33.190 32.500 0.052 0.000 0.978 5 K HN 0.455 nan 8.250 nan 0.000 0.472 6 M N 2.130 121.800 119.600 0.117 0.000 2.727 6 M HA 0.646 5.126 4.480 0.000 0.000 0.300 6 M C -0.896 175.418 176.300 0.024 0.000 1.246 6 M CA -1.252 54.093 55.300 0.075 0.000 0.835 6 M CB 2.420 35.072 32.600 0.087 0.000 1.755 6 M HN 0.649 nan 8.290 nan 0.000 0.473 7 A N 0.693 123.527 122.820 0.023 0.000 2.380 7 A HA 0.685 5.005 4.320 0.000 0.000 0.315 7 A C -1.165 176.439 177.584 0.033 0.000 1.101 7 A CA -0.734 51.294 52.037 -0.015 0.000 0.771 7 A CB 1.356 20.339 19.000 -0.029 0.000 1.287 7 A HN 0.802 nan 8.150 nan 0.000 0.436 8 Q N 0.666 120.485 119.800 0.032 0.000 2.368 8 Q HA 0.332 4.672 4.340 0.000 0.000 0.237 8 Q C -2.236 173.876 176.000 0.186 0.000 0.987 8 Q CA -1.534 54.334 55.803 0.107 0.000 0.896 8 Q CB 0.089 28.903 28.738 0.126 0.000 1.241 8 Q HN 0.444 nan 8.270 nan 0.000 0.485 9 P HA -0.094 nan 4.420 nan 0.000 0.265 9 P C -0.141 177.245 177.300 0.142 0.000 1.187 9 P CA 0.418 63.592 63.100 0.123 0.000 0.766 9 P CB 0.565 32.308 31.700 0.071 0.000 0.820 10 S N 0.663 116.421 115.700 0.097 0.000 2.556 10 S HA 0.089 4.559 4.470 0.000 0.000 0.216 10 S C 2.026 176.576 174.600 -0.082 0.000 0.970 10 S CA 0.275 58.476 58.200 0.000 0.000 0.912 10 S CB -0.742 62.503 63.200 0.076 0.000 0.790 10 S HN 0.503 nan 8.310 nan 0.000 0.504 11 G N 3.014 111.789 108.800 -0.041 0.000 2.513 11 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 11 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 11 G C 1.254 176.112 174.900 -0.070 0.000 1.160 11 G CA 1.204 46.279 45.100 -0.041 0.000 0.767 11 G HN 0.553 nan 8.290 nan 0.000 0.571 12 L N 0.121 121.278 121.223 -0.110 0.000 2.291 12 L HA -0.006 4.334 4.340 0.000 0.000 0.214 12 L C 2.697 179.501 176.870 -0.110 0.000 1.120 12 L CA 0.160 54.930 54.840 -0.116 0.000 0.799 12 L CB -0.082 41.887 42.059 -0.149 0.000 0.925 12 L HN 0.150 nan 8.230 nan 0.000 0.446 13 V N -1.134 118.683 119.914 -0.162 0.000 2.685 13 V HA -0.084 4.036 4.120 0.000 0.000 0.244 13 V C 2.123 178.207 176.094 -0.017 0.000 1.054 13 V CA 0.751 63.005 62.300 -0.078 0.000 1.076 13 V CB -0.210 31.471 31.823 -0.237 0.000 0.725 13 V HN 0.338 nan 8.190 nan 0.000 0.467 14 E N 0.788 120.972 120.200 -0.026 0.000 2.114 14 E HA -0.240 4.110 4.350 0.000 0.000 0.199 14 E C -0.511 176.105 176.600 0.027 0.000 1.008 14 E CA 2.033 58.443 56.400 0.016 0.000 0.810 14 E CB -1.136 28.574 29.700 0.016 0.000 0.739 14 E HN 0.532 nan 8.360 nan 0.000 0.456 15 P HA -0.088 nan 4.420 nan 0.000 0.225 15 P C 0.383 177.697 177.300 0.023 0.000 1.148 15 P CA 0.955 64.057 63.100 0.004 0.000 0.779 15 P CB 0.133 31.805 31.700 -0.047 0.000 0.780 16 C N -1.774 117.536 119.300 0.017 0.000 2.696 16 C HA 0.192 4.653 4.460 0.000 0.000 0.264 16 C C 1.015 176.073 174.990 0.114 0.000 1.288 16 C CA -0.463 58.576 59.018 0.035 0.000 1.717 16 C CB -0.943 26.760 27.740 -0.062 0.000 1.893 16 C HN 0.110 nan 8.230 nan 0.000 0.577 17 I N 3.055 123.686 120.570 0.101 0.000 2.416 17 I HA 0.301 4.471 4.170 0.000 0.000 0.288 17 I C 0.311 176.482 176.117 0.090 0.000 1.051 17 I CA 0.536 61.891 61.300 0.092 0.000 1.375 17 I CB 0.232 38.282 38.000 0.084 0.000 1.407 17 I HN 0.081 nan 8.210 nan 0.000 0.516 18 V N 4.826 124.769 119.914 0.049 0.000 3.074 18 V HA 0.644 4.764 4.120 0.000 0.000 0.314 18 V C -0.148 175.916 176.094 -0.049 0.000 1.117 18 V CA -1.266 61.020 62.300 -0.024 0.000 1.014 18 V CB 2.244 34.002 31.823 -0.109 0.000 1.057 18 V HN 0.796 nan 8.190 nan 0.000 0.438 19 R N 1.161 121.609 120.500 -0.086 0.000 2.254 19 R HA 0.736 5.076 4.340 0.000 0.000 0.318 19 R C -1.627 174.640 176.300 -0.056 0.000 1.031 19 R CA -0.334 55.724 56.100 -0.071 0.000 0.905 19 R CB 1.478 31.727 30.300 -0.085 0.000 1.050 19 R HN 0.751 nan 8.270 nan 0.000 0.456 20 V N 4.210 124.111 119.914 -0.020 0.000 2.443 20 V HA 0.345 4.465 4.120 0.000 0.000 0.293 20 V C -0.621 175.527 176.094 0.089 0.000 1.021 20 V CA -0.665 61.654 62.300 0.033 0.000 0.848 20 V CB 1.574 33.395 31.823 -0.002 0.000 0.998 20 V HN 0.961 nan 8.190 nan 0.000 0.424 21 S N 4.186 119.978 115.700 0.154 0.000 2.542 21 S HA 0.854 5.324 4.470 0.000 0.000 0.293 21 S C -1.386 173.356 174.600 0.236 0.000 1.089 21 S CA -0.764 57.524 58.200 0.147 0.000 0.961 21 S CB 2.287 65.537 63.200 0.082 0.000 1.062 21 S HN 0.752 nan 8.310 nan 0.000 0.483 22 Y N 1.203 121.514 120.300 0.019 0.000 2.323 22 Y HA 0.530 5.081 4.550 0.000 0.000 0.322 22 Y C 0.581 176.424 175.900 -0.095 0.000 1.133 22 Y CA 0.588 58.620 58.100 -0.113 0.000 1.093 22 Y CB 0.995 39.334 38.460 -0.202 0.000 1.203 22 Y HN 1.490 nan 8.280 nan 0.000 0.427 23 G N 4.694 113.210 108.800 -0.473 0.000 2.583 23 G HA2 -0.388 3.572 3.960 0.000 0.000 0.292 23 G HA3 -0.388 3.572 3.960 0.000 0.000 0.292 23 G C 0.669 175.496 174.900 -0.121 0.000 1.203 23 G CA 0.579 45.497 45.100 -0.303 0.000 0.987 23 G HN 0.671 nan 8.290 nan 0.000 0.554 24 N N 2.238 120.901 118.700 -0.061 0.000 2.398 24 N HA 0.019 4.759 4.740 0.000 0.000 0.188 24 N C 0.101 175.619 175.510 0.013 0.000 1.122 24 N CA 0.298 53.336 53.050 -0.021 0.000 0.866 24 N CB -0.158 38.319 38.487 -0.016 0.000 0.970 24 N HN 0.431 nan 8.380 nan 0.000 0.462 25 N N 0.792 119.518 118.700 0.042 0.000 2.455 25 N HA 0.216 4.956 4.740 0.000 0.000 0.280 25 N C -0.537 175.015 175.510 0.070 0.000 1.055 25 N CA -0.062 53.035 53.050 0.077 0.000 0.961 25 N CB 2.219 40.787 38.487 0.136 0.000 1.121 25 N HN -0.243 nan 8.380 nan 0.000 0.476 26 V N 3.248 123.187 119.914 0.042 0.000 2.588 26 V HA 0.616 4.736 4.120 0.000 0.000 0.304 26 V C -0.277 175.808 176.094 -0.014 0.000 1.042 26 V CA -0.771 61.533 62.300 0.008 0.000 0.877 26 V CB 1.344 33.147 31.823 -0.034 0.000 0.996 26 V HN 0.567 nan 8.190 nan 0.000 0.425 27 L N 2.371 123.581 121.223 -0.022 0.000 2.947 27 L HA 0.711 5.051 4.340 0.000 0.000 0.272 27 L C -0.907 175.937 176.870 -0.043 0.000 1.071 27 L CA -0.866 53.952 54.840 -0.037 0.000 0.987 27 L CB 1.324 43.370 42.059 -0.022 0.000 1.577 27 L HN 0.383 nan 8.230 nan 0.000 0.373 28 N N -0.478 118.199 118.700 -0.037 0.000 2.466 28 N HA 0.762 5.502 4.740 0.000 0.000 0.294 28 N C -0.625 174.863 175.510 -0.037 0.000 1.129 28 N CA 0.043 53.081 53.050 -0.020 0.000 0.931 28 N CB 2.059 40.562 38.487 0.026 0.000 1.193 28 N HN 1.018 nan 8.380 nan 0.000 0.500 29 G N -0.130 108.657 108.800 -0.021 0.000 2.680 29 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 29 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 29 G C -1.652 173.259 174.900 0.017 0.000 1.355 29 G CA -0.392 44.693 45.100 -0.025 0.000 0.903 29 G HN 0.353 nan 8.290 nan 0.000 0.474 30 L N 0.662 121.898 121.223 0.021 0.000 2.298 30 L HA 0.664 5.005 4.340 0.000 0.000 0.284 30 L C -1.410 175.488 176.870 0.048 0.000 1.013 30 L CA -1.010 53.825 54.840 -0.009 0.000 0.824 30 L CB 1.237 43.238 42.059 -0.097 0.000 1.221 30 L HN 0.571 nan 8.230 nan 0.000 0.418 31 W N 8.003 129.217 121.300 -0.144 0.000 2.283 31 W HA 0.590 5.250 4.660 0.000 0.000 0.317 31 W C -1.819 174.619 176.519 -0.135 0.000 1.042 31 W CA -1.300 55.975 57.345 -0.117 0.000 1.348 31 W CB 0.553 29.964 29.460 -0.083 0.000 1.216 31 W HN 0.356 nan 8.180 nan 0.000 0.404 32 L N 8.105 129.326 121.223 -0.003 0.000 2.349 32 L HA 0.628 4.968 4.340 0.000 0.000 0.278 32 L C 1.096 177.930 176.870 -0.059 0.000 0.996 32 L CA -0.306 54.444 54.840 -0.151 0.000 0.825 32 L CB 1.363 43.331 42.059 -0.152 0.000 1.243 32 L HN 0.783 nan 8.230 nan 0.000 0.412 33 G N 3.152 111.861 108.800 -0.153 0.000 2.591 33 G HA2 -0.367 3.593 3.960 0.000 0.000 0.298 33 G HA3 -0.367 3.593 3.960 0.000 0.000 0.298 33 G C 0.336 175.276 174.900 0.065 0.000 1.195 33 G CA 0.583 45.652 45.100 -0.052 0.000 0.989 33 G HN 0.907 nan 8.290 nan 0.000 0.551 34 D N 1.595 122.073 120.400 0.130 0.000 2.463 34 D HA 0.279 4.919 4.640 0.000 0.000 0.224 34 D C 0.455 176.865 176.300 0.183 0.000 1.174 34 D CA 0.442 54.562 54.000 0.200 0.000 0.829 34 D CB 0.181 41.051 40.800 0.118 0.000 0.993 34 D HN 0.680 nan 8.370 nan 0.000 0.497 35 E N -0.380 119.943 120.200 0.205 0.000 2.256 35 E HA 0.553 4.903 4.350 0.000 0.000 0.267 35 E C -1.181 175.520 176.600 0.168 0.000 0.892 35 E CA -1.124 55.352 56.400 0.127 0.000 0.775 35 E CB 3.080 32.826 29.700 0.077 0.000 1.207 35 E HN -0.137 nan 8.360 nan 0.000 0.420 36 V N 3.617 123.550 119.914 0.032 0.000 2.487 36 V HA 0.435 4.555 4.120 0.000 0.000 0.298 36 V C -0.602 175.464 176.094 -0.046 0.000 1.028 36 V CA -0.598 61.698 62.300 -0.007 0.000 0.860 36 V CB 1.382 33.124 31.823 -0.135 0.000 0.991 36 V HN 0.522 nan 8.190 nan 0.000 0.427 37 I N 5.335 125.898 120.570 -0.013 0.000 2.404 37 I HA 0.757 4.927 4.170 0.000 0.000 0.293 37 I C -0.041 176.051 176.117 -0.041 0.000 0.992 37 I CA -0.244 61.048 61.300 -0.012 0.000 1.149 37 I CB 1.684 39.739 38.000 0.092 0.000 1.315 37 I HN 0.853 nan 8.210 nan 0.000 0.446 38 C N 3.770 123.004 119.300 -0.110 0.000 3.318 38 C HA 0.709 5.170 4.460 0.000 0.000 0.322 38 C C -2.971 171.846 174.990 -0.287 0.000 1.398 38 C CA -2.296 56.614 59.018 -0.180 0.000 1.339 38 C CB 1.774 29.422 27.740 -0.154 0.000 1.668 38 C HN 0.415 nan 8.230 nan 0.000 0.462 39 P HA 0.261 nan 4.420 nan 0.000 0.268 39 P C 0.582 177.608 177.300 -0.456 0.000 1.204 39 P CA -0.014 62.605 63.100 -0.801 0.000 0.768 39 P CB 0.467 31.343 31.700 -1.375 0.000 0.842 40 R N 3.822 124.167 120.500 -0.259 0.000 2.235 40 R HA -0.126 4.214 4.340 0.000 0.000 0.213 40 R C 1.738 178.097 176.300 0.098 0.000 1.059 40 R CA 1.080 57.134 56.100 -0.076 0.000 0.997 40 R CB -1.025 29.154 30.300 -0.202 0.000 0.884 40 R HN 0.625 nan 8.270 nan 0.000 0.462 41 H N 0.132 119.282 119.070 0.133 0.000 2.560 41 H HA -0.016 4.540 4.556 0.000 0.000 0.283 41 H C 1.678 177.084 175.328 0.130 0.000 1.028 41 H CA 0.848 57.031 56.048 0.223 0.000 1.221 41 H CB -0.066 29.802 29.762 0.176 0.000 1.363 41 H HN 0.169 nan 8.280 nan 0.000 0.594 42 V N 1.308 121.276 119.914 0.089 0.000 2.720 42 V HA -0.167 3.953 4.120 0.000 0.000 0.256 42 V C 2.088 178.302 176.094 0.200 0.000 1.082 42 V CA 1.306 63.697 62.300 0.152 0.000 1.101 42 V CB -0.680 31.198 31.823 0.092 0.000 0.693 42 V HN 0.549 nan 8.190 nan 0.000 0.479 43 I N 0.086 120.744 120.570 0.146 0.000 3.728 43 I HA 0.289 4.459 4.170 0.000 0.000 0.307 43 I C 1.203 177.388 176.117 0.112 0.000 1.276 43 I CA 0.411 61.713 61.300 0.003 0.000 1.285 43 I CB -0.111 37.874 38.000 -0.025 0.000 1.038 43 I HN 0.379 nan 8.210 nan 0.000 0.445 44 A N 0.347 123.246 122.820 0.131 0.000 2.409 44 A HA 0.221 4.541 4.320 0.000 0.000 0.267 44 A C 1.497 179.118 177.584 0.062 0.000 1.127 44 A CA 0.345 52.409 52.037 0.044 0.000 0.795 44 A CB 0.333 19.330 19.000 -0.004 0.000 1.061 44 A HN 0.485 nan 8.150 nan 0.000 0.502 45 S N 1.568 117.288 115.700 0.034 0.000 2.368 45 S HA -0.119 4.351 4.470 0.000 0.000 0.225 45 S C 0.475 175.077 174.600 0.002 0.000 1.030 45 S CA 1.456 59.670 58.200 0.022 0.000 0.999 45 S CB -0.186 63.016 63.200 0.004 0.000 0.844 45 S HN 0.773 nan 8.310 nan 0.000 0.459 46 D N 1.083 121.473 120.400 -0.015 0.000 2.473 46 D HA 0.333 4.973 4.640 0.000 0.000 0.253 46 D C 0.559 176.839 176.300 -0.033 0.000 1.233 46 D CA -0.235 53.752 54.000 -0.022 0.000 0.908 46 D CB 1.691 42.475 40.800 -0.027 0.000 1.170 46 D HN 0.163 nan 8.370 nan 0.000 0.558 47 T N -0.486 114.052 114.554 -0.026 0.000 3.169 47 T HA -0.021 4.329 4.350 0.000 0.000 0.250 47 T C 1.412 176.083 174.700 -0.049 0.000 1.111 47 T CA 0.858 62.931 62.100 -0.047 0.000 1.010 47 T CB -0.234 68.595 68.868 -0.065 0.000 0.984 47 T HN 0.362 nan 8.240 nan 0.000 0.537 48 T N -1.176 113.357 114.554 -0.035 0.000 3.037 48 T HA 0.323 4.673 4.350 0.000 0.000 0.251 48 T C 0.834 175.517 174.700 -0.028 0.000 1.079 48 T CA -0.532 61.551 62.100 -0.028 0.000 1.067 48 T CB 0.141 68.998 68.868 -0.019 0.000 0.948 48 T HN 0.355 nan 8.240 nan 0.000 0.496 49 R N 0.407 120.887 120.500 -0.034 0.000 2.892 49 R HA 0.666 5.007 4.340 0.000 0.000 0.265 49 R C -0.749 175.522 176.300 -0.048 0.000 1.025 49 R CA -1.072 55.008 56.100 -0.034 0.000 0.982 49 R CB 1.670 31.951 30.300 -0.032 0.000 1.185 49 R HN -0.013 nan 8.270 nan 0.000 0.484 50 V N 2.393 122.281 119.914 -0.043 0.000 2.790 50 V HA -0.115 4.006 4.120 0.000 0.000 0.304 50 V C 0.445 176.480 176.094 -0.099 0.000 1.142 50 V CA 1.165 63.433 62.300 -0.053 0.000 1.282 50 V CB -0.165 31.636 31.823 -0.037 0.000 0.877 50 V HN 0.467 nan 8.190 nan 0.000 0.504 51 I N 4.646 125.120 120.570 -0.160 0.000 2.404 51 I HA 0.341 4.512 4.170 0.000 0.000 0.293 51 I C 0.219 176.135 176.117 -0.336 0.000 0.992 51 I CA -0.302 60.803 61.300 -0.326 0.000 1.149 51 I CB 1.535 39.167 38.000 -0.613 0.000 1.315 51 I HN 0.560 nan 8.210 nan 0.000 0.446 52 N N 5.707 124.248 118.700 -0.265 0.000 2.609 52 N HA 0.165 4.906 4.740 0.000 0.000 0.234 52 N C 0.318 175.752 175.510 -0.127 0.000 1.001 52 N CA -0.081 52.891 53.050 -0.129 0.000 0.926 52 N CB 0.550 39.006 38.487 -0.051 0.000 1.130 52 N HN 0.474 nan 8.380 nan 0.000 0.510 53 Y N 1.470 121.778 120.300 0.014 0.000 2.181 53 Y HA -0.146 4.405 4.550 0.000 0.000 0.288 53 Y C 2.319 178.341 175.900 0.204 0.000 1.146 53 Y CA 1.225 59.354 58.100 0.048 0.000 1.164 53 Y CB 0.208 38.556 38.460 -0.185 0.000 0.982 53 Y HN 0.587 nan 8.280 nan 0.000 0.515 54 E N 0.504 120.867 120.200 0.273 0.000 2.058 54 E HA -0.254 4.096 4.350 0.000 0.000 0.194 54 E C 1.581 178.263 176.600 0.138 0.000 0.997 54 E CA 1.606 58.133 56.400 0.211 0.000 0.801 54 E CB -0.085 29.692 29.700 0.127 0.000 0.746 54 E HN 0.480 nan 8.360 nan 0.000 0.450 55 N N 0.769 119.522 118.700 0.089 0.000 2.188 55 N HA -0.125 4.615 4.740 0.000 0.000 0.184 55 N C 1.613 177.155 175.510 0.053 0.000 1.018 55 N CA 0.857 53.937 53.050 0.051 0.000 0.858 55 N CB -0.290 38.210 38.487 0.021 0.000 0.989 55 N HN 0.239 nan 8.380 nan 0.000 0.426 56 E N 0.363 120.603 120.200 0.067 0.000 2.153 56 E HA -0.152 4.198 4.350 0.000 0.000 0.194 56 E C 1.758 178.403 176.600 0.074 0.000 0.988 56 E CA 0.678 57.117 56.400 0.065 0.000 0.811 56 E CB -0.133 29.605 29.700 0.062 0.000 0.746 56 E HN 0.312 nan 8.360 nan 0.000 0.466 57 M N 0.880 120.546 119.600 0.110 0.000 2.248 57 M HA -0.044 4.436 4.480 0.000 0.000 0.265 57 M C 1.622 177.909 176.300 -0.023 0.000 1.079 57 M CA 1.304 56.597 55.300 -0.012 0.000 1.150 57 M CB -0.117 32.390 32.600 -0.154 0.000 1.366 57 M HN -0.071 nan 8.290 nan 0.000 0.433 58 S N -0.507 115.199 115.700 0.011 0.000 2.871 58 S HA 0.203 4.673 4.470 0.000 0.000 0.254 58 S C 0.781 175.391 174.600 0.016 0.000 1.088 58 S CA 0.273 58.478 58.200 0.008 0.000 1.166 58 S CB -1.216 61.993 63.200 0.016 0.000 0.826 58 S HN 0.600 nan 8.310 nan 0.000 0.471 59 S N -1.580 114.131 115.700 0.017 0.000 2.822 59 S HA 0.157 4.627 4.470 0.000 0.000 0.251 59 S C -0.075 174.545 174.600 0.033 0.000 0.946 59 S CA -0.039 58.177 58.200 0.026 0.000 1.377 59 S CB -0.488 62.728 63.200 0.026 0.000 1.230 59 S HN 0.369 nan 8.310 nan 0.000 0.671 60 V N 3.147 123.070 119.914 0.015 0.000 2.963 60 V HA 0.502 4.622 4.120 0.000 0.000 0.306 60 V C -0.441 175.678 176.094 0.040 0.000 1.077 60 V CA -0.016 62.285 62.300 0.001 0.000 1.124 60 V CB 0.755 32.545 31.823 -0.056 0.000 0.987 60 V HN 0.474 nan 8.190 nan 0.000 0.487 61 R N 6.529 127.047 120.500 0.030 0.000 2.352 61 R HA 0.324 4.664 4.340 0.000 0.000 0.304 61 R C 0.805 177.063 176.300 -0.071 0.000 1.104 61 R CA -0.446 55.626 56.100 -0.047 0.000 0.991 61 R CB 1.062 31.171 30.300 -0.319 0.000 1.140 61 R HN 0.785 nan 8.270 nan 0.000 0.540 62 L N 2.217 123.533 121.223 0.154 0.000 2.051 62 L HA -0.287 4.053 4.340 0.000 0.000 0.214 62 L C 2.263 179.290 176.870 0.262 0.000 1.076 62 L CA 1.660 56.678 54.840 0.297 0.000 0.758 62 L CB -0.516 41.691 42.059 0.247 0.000 0.890 62 L HN 0.660 nan 8.230 nan 0.000 0.433 63 H N -1.505 117.651 119.070 0.143 0.000 2.568 63 H HA -0.093 4.463 4.556 0.000 0.000 0.281 63 H C 1.404 176.766 175.328 0.058 0.000 1.028 63 H CA 0.721 56.825 56.048 0.093 0.000 1.199 63 H CB -0.762 29.021 29.762 0.035 0.000 1.352 63 H HN 0.463 nan 8.280 nan 0.000 0.605 64 N N 0.041 118.516 118.700 -0.374 0.000 2.353 64 N HA -0.004 4.736 4.740 0.000 0.000 0.185 64 N C -0.412 174.965 175.510 -0.220 0.000 1.098 64 N CA -0.189 52.619 53.050 -0.403 0.000 0.872 64 N CB 0.200 38.262 38.487 -0.709 0.000 0.970 64 N HN 0.085 nan 8.380 nan 0.000 0.467 65 F N 0.516 120.555 119.950 0.147 0.000 2.410 65 F HA 0.149 4.676 4.527 0.000 0.000 0.334 65 F C 1.038 176.892 175.800 0.090 0.000 1.134 65 F CA -0.220 57.898 58.000 0.197 0.000 1.227 65 F CB 1.226 40.310 39.000 0.139 0.000 1.194 65 F HN -0.254 nan 8.300 nan 0.000 0.571 66 S N 2.042 117.943 115.700 0.335 0.000 2.707 66 S HA 0.668 5.138 4.470 0.000 0.000 0.303 66 S C -1.450 173.270 174.600 0.200 0.000 1.132 66 S CA -0.584 57.772 58.200 0.260 0.000 1.046 66 S CB 0.815 64.152 63.200 0.228 0.000 1.004 66 S HN 0.361 nan 8.310 nan 0.000 0.483 67 V N 5.085 125.082 119.914 0.138 0.000 2.444 67 V HA 0.737 4.857 4.120 0.000 0.000 0.294 67 V C -0.306 175.689 176.094 -0.164 0.000 1.022 67 V CA -0.516 61.752 62.300 -0.053 0.000 0.850 67 V CB 1.452 33.183 31.823 -0.153 0.000 0.992 67 V HN 0.983 nan 8.190 nan 0.000 0.426 68 S N 4.012 119.536 115.700 -0.294 0.000 2.595 68 S HA 0.805 5.275 4.470 0.000 0.000 0.281 68 S C -1.086 173.296 174.600 -0.362 0.000 1.117 68 S CA -1.026 56.861 58.200 -0.522 0.000 0.873 68 S CB 2.773 65.410 63.200 -0.939 0.000 1.108 68 S HN 0.420 nan 8.310 nan 0.000 0.477 69 K N 1.449 121.653 120.400 -0.327 0.000 2.604 69 K HA 0.444 4.764 4.320 0.000 0.000 0.247 69 K C 0.081 176.602 176.600 -0.132 0.000 0.956 69 K CA -0.201 56.003 56.287 -0.138 0.000 0.896 69 K CB 0.096 32.597 32.500 0.002 0.000 1.131 69 K HN 1.054 nan 8.250 nan 0.000 0.440 70 N N 1.588 120.224 118.700 -0.107 0.000 1.192 70 N HA -0.323 4.417 4.740 0.000 0.000 0.127 70 N C 0.066 175.486 175.510 -0.151 0.000 0.811 70 N CA 1.540 54.543 53.050 -0.079 0.000 0.897 70 N CB -0.787 37.687 38.487 -0.023 0.000 1.110 70 N HN 0.569 nan 8.380 nan 0.000 0.573 71 N N 0.462 119.108 118.700 -0.090 0.000 2.313 71 N HA 0.189 4.929 4.740 0.000 0.000 0.207 71 N C -1.203 174.243 175.510 -0.106 0.000 1.141 71 N CA 0.285 53.279 53.050 -0.092 0.000 0.830 71 N CB 0.289 38.791 38.487 0.025 0.000 1.008 71 N HN 0.131 nan 8.380 nan 0.000 0.481 72 V N 1.400 121.201 119.914 -0.189 0.000 2.435 72 V HA 0.400 4.520 4.120 0.000 0.000 0.290 72 V C -0.191 175.736 176.094 -0.279 0.000 1.030 72 V CA -0.681 61.562 62.300 -0.096 0.000 0.881 72 V CB 0.981 32.796 31.823 -0.013 0.000 0.983 72 V HN -0.052 nan 8.190 nan 0.000 0.445 73 F N 4.466 124.382 119.950 -0.056 0.000 2.422 73 F HA 0.614 5.141 4.527 0.000 0.000 0.333 73 F C 0.223 175.947 175.800 -0.128 0.000 1.095 73 F CA -0.625 57.322 58.000 -0.089 0.000 1.038 73 F CB 1.279 40.250 39.000 -0.049 0.000 1.156 73 F HN 0.178 nan 8.300 nan 0.000 0.483 74 L N 2.080 123.270 121.223 -0.055 0.000 2.325 74 L HA 0.679 5.019 4.340 0.000 0.000 0.278 74 L C 0.390 177.238 176.870 -0.036 0.000 1.023 74 L CA -0.957 53.795 54.840 -0.146 0.000 0.811 74 L CB 1.411 43.208 42.059 -0.436 0.000 1.249 74 L HN 0.718 nan 8.230 nan 0.000 0.431 75 G N 1.301 110.090 108.800 -0.018 0.000 2.348 75 G HA2 0.497 4.457 3.960 0.000 0.000 0.312 75 G HA3 0.497 4.457 3.960 0.000 0.000 0.312 75 G C -0.580 174.315 174.900 -0.008 0.000 1.126 75 G CA -0.382 44.726 45.100 0.015 0.000 0.865 75 G HN 0.300 nan 8.290 nan 0.000 0.474 76 V N 3.350 123.273 119.914 0.015 0.000 2.408 76 V HA 0.096 4.216 4.120 0.000 0.000 0.267 76 V C 1.429 177.533 176.094 0.017 0.000 1.047 76 V CA -0.065 62.225 62.300 -0.017 0.000 0.937 76 V CB 1.144 32.957 31.823 -0.017 0.000 0.999 76 V HN 0.748 nan 8.190 nan 0.000 0.472 77 V N 2.499 122.410 119.914 -0.005 0.000 3.174 77 V HA 0.364 4.484 4.120 0.000 0.000 0.254 77 V C 0.673 176.770 176.094 0.006 0.000 1.120 77 V CA 1.165 63.472 62.300 0.012 0.000 1.114 77 V CB 0.820 32.649 31.823 0.009 0.000 0.756 77 V HN 0.714 nan 8.190 nan 0.000 0.467 78 S N -0.964 114.722 115.700 -0.023 0.000 2.552 78 S HA 0.806 5.276 4.470 0.000 0.000 0.272 78 S C -1.098 173.452 174.600 -0.083 0.000 1.150 78 S CA 0.027 58.208 58.200 -0.032 0.000 0.849 78 S CB 1.637 64.820 63.200 -0.027 0.000 1.113 78 S HN 1.373 nan 8.310 nan 0.000 0.458 79 A N 2.730 125.499 122.820 -0.084 0.000 2.422 79 A HA 0.961 5.281 4.320 0.000 0.000 0.302 79 A C -0.711 176.776 177.584 -0.162 0.000 1.041 79 A CA -0.806 51.146 52.037 -0.143 0.000 0.708 79 A CB 1.348 20.270 19.000 -0.130 0.000 1.257 79 A HN 1.000 nan 8.150 nan 0.000 0.414 80 R N 0.767 121.159 120.500 -0.180 0.000 2.716 80 R HA 0.598 4.938 4.340 0.000 0.000 0.271 80 R C -1.869 174.344 176.300 -0.145 0.000 1.028 80 R CA -0.832 55.141 56.100 -0.213 0.000 0.883 80 R CB 0.896 31.127 30.300 -0.114 0.000 1.250 80 R HN 0.580 nan 8.270 nan 0.000 0.465 81 Y N 0.605 120.870 120.300 -0.058 0.000 2.334 81 Y HA 0.363 4.913 4.550 0.000 0.000 0.328 81 Y C 0.240 176.088 175.900 -0.086 0.000 1.130 81 Y CA -0.820 57.228 58.100 -0.086 0.000 1.163 81 Y CB 1.915 40.318 38.460 -0.095 0.000 1.207 81 Y HN 0.386 nan 8.280 nan 0.000 0.471 82 K N 2.842 123.281 120.400 0.064 0.000 2.579 82 K HA 0.437 4.757 4.320 0.000 0.000 0.225 82 K C 0.394 176.956 176.600 -0.063 0.000 0.992 82 K CA 0.234 56.515 56.287 -0.009 0.000 1.018 82 K CB 0.376 32.854 32.500 -0.037 0.000 1.249 82 K HN 0.961 nan 8.250 nan 0.000 0.489 83 G N 1.451 110.207 108.800 -0.073 0.000 2.565 83 G HA2 -0.370 3.590 3.960 0.000 0.000 0.295 83 G HA3 -0.370 3.590 3.960 0.000 0.000 0.295 83 G C 0.591 175.348 174.900 -0.240 0.000 1.165 83 G CA 0.454 45.465 45.100 -0.148 0.000 0.977 83 G HN 0.886 nan 8.290 nan 0.000 0.546 84 V N -1.021 118.731 119.914 -0.271 0.000 3.647 84 V HA 0.424 4.544 4.120 0.000 0.000 0.279 84 V C 0.568 176.547 176.094 -0.192 0.000 1.314 84 V CA 0.886 62.983 62.300 -0.339 0.000 1.125 84 V CB -0.118 31.481 31.823 -0.374 0.000 0.907 84 V HN 0.504 nan 8.190 nan 0.000 0.434 85 N N 1.713 120.325 118.700 -0.147 0.000 2.473 85 N HA 0.588 5.328 4.740 0.000 0.000 0.291 85 N C -0.947 174.543 175.510 -0.035 0.000 1.083 85 N CA -0.361 52.629 53.050 -0.099 0.000 0.951 85 N CB 2.016 40.428 38.487 -0.127 0.000 1.164 85 N HN 0.354 nan 8.380 nan 0.000 0.480 86 L N 2.071 123.276 121.223 -0.030 0.000 2.275 86 L HA 0.483 4.823 4.340 0.000 0.000 0.288 86 L C -1.095 175.739 176.870 -0.060 0.000 1.046 86 L CA -0.526 54.331 54.840 0.029 0.000 0.805 86 L CB 1.081 43.154 42.059 0.023 0.000 1.193 86 L HN 0.235 nan 8.230 nan 0.000 0.426 87 V N 6.897 126.772 119.914 -0.065 0.000 2.357 87 V HA 0.395 4.515 4.120 0.000 0.000 0.284 87 V C -0.050 175.965 176.094 -0.133 0.000 1.018 87 V CA -0.511 61.741 62.300 -0.080 0.000 0.841 87 V CB 1.344 33.140 31.823 -0.045 0.000 0.991 87 V HN 0.588 nan 8.190 nan 0.000 0.437 88 L N 5.959 127.080 121.223 -0.169 0.000 2.272 88 L HA 0.532 4.872 4.340 0.000 0.000 0.289 88 L C 0.100 176.889 176.870 -0.134 0.000 1.032 88 L CA -0.756 53.946 54.840 -0.230 0.000 0.810 88 L CB 1.301 43.140 42.059 -0.367 0.000 1.205 88 L HN 0.440 nan 8.230 nan 0.000 0.422 89 K N 4.153 124.493 120.400 -0.100 0.000 2.312 89 K HA 0.380 4.701 4.320 0.000 0.000 0.287 89 K C -0.229 176.341 176.600 -0.051 0.000 1.062 89 K CA -0.244 56.018 56.287 -0.043 0.000 0.934 89 K CB 1.787 34.273 32.500 -0.024 0.000 1.027 89 K HN 0.442 nan 8.250 nan 0.000 0.478 90 V N -0.600 119.297 119.914 -0.028 0.000 3.096 90 V HA 0.359 4.479 4.120 0.000 0.000 0.319 90 V C 0.710 176.811 176.094 0.013 0.000 1.103 90 V CA -1.080 61.192 62.300 -0.045 0.000 1.016 90 V CB 1.514 33.260 31.823 -0.129 0.000 1.090 90 V HN 0.814 nan 8.190 nan 0.000 0.449 91 N N 0.310 119.014 118.700 0.007 0.000 2.410 91 N HA 0.202 4.942 4.740 0.000 0.000 0.231 91 N C -0.007 175.548 175.510 0.074 0.000 1.172 91 N CA -0.361 52.712 53.050 0.038 0.000 0.849 91 N CB 0.256 38.761 38.487 0.029 0.000 1.116 91 N HN 0.849 nan 8.380 nan 0.000 0.485 92 Q N 0.620 120.498 119.800 0.130 0.000 2.364 92 Q HA 0.184 4.524 4.340 0.000 0.000 0.257 92 Q C -1.815 174.429 176.000 0.407 0.000 0.956 92 Q CA -0.685 55.254 55.803 0.227 0.000 0.924 92 Q CB 2.102 30.975 28.738 0.225 0.000 1.413 92 Q HN 0.070 nan 8.270 nan 0.000 0.418 93 V N 3.642 123.712 119.914 0.259 0.000 2.614 93 V HA 0.140 4.260 4.120 0.000 0.000 0.291 93 V C 0.364 176.448 176.094 -0.018 0.000 1.049 93 V CA -0.362 62.028 62.300 0.149 0.000 1.038 93 V CB 1.147 32.992 31.823 0.037 0.000 0.980 93 V HN 0.721 nan 8.190 nan 0.000 0.481 94 N N 7.972 126.349 118.700 -0.537 0.000 2.431 94 N HA 0.131 4.871 4.740 0.000 0.000 0.265 94 N C -1.087 174.079 175.510 -0.574 0.000 1.184 94 N CA -1.759 50.515 53.050 -1.294 0.000 0.943 94 N CB 1.283 38.549 38.487 -2.035 0.000 1.080 94 N HN 0.321 nan 8.380 nan 0.000 0.477 95 P HA -0.099 nan 4.420 nan 0.000 0.218 95 P C -0.135 177.043 177.300 -0.204 0.000 1.149 95 P CA 1.123 64.101 63.100 -0.203 0.000 0.817 95 P CB 0.361 31.992 31.700 -0.115 0.000 0.785 96 N N -0.384 118.152 118.700 -0.273 0.000 2.295 96 N HA 0.039 4.779 4.740 0.000 0.000 0.221 96 N C -0.074 175.310 175.510 -0.209 0.000 1.129 96 N CA 0.286 53.215 53.050 -0.201 0.000 0.836 96 N CB -0.217 38.172 38.487 -0.163 0.000 1.040 96 N HN 0.075 nan 8.380 nan 0.000 0.494 97 T N 3.852 118.260 114.554 -0.244 0.000 2.829 97 T HA 0.106 4.456 4.350 0.000 0.000 0.293 97 T C -1.840 172.822 174.700 -0.064 0.000 0.970 97 T CA -0.526 61.469 62.100 -0.176 0.000 1.168 97 T CB 0.941 69.713 68.868 -0.160 0.000 0.911 97 T HN 0.229 nan 8.240 nan 0.000 0.535 98 P HA 0.323 nan 4.420 nan 0.000 0.278 98 P C -0.264 177.086 177.300 0.084 0.000 1.258 98 P CA -0.698 62.406 63.100 0.006 0.000 0.811 98 P CB 0.842 32.528 31.700 -0.025 0.000 1.063 99 E N 1.604 121.786 120.200 -0.031 0.000 2.384 99 E HA 0.095 4.445 4.350 0.000 0.000 0.266 99 E C 0.342 176.864 176.600 -0.130 0.000 1.012 99 E CA 0.698 57.027 56.400 -0.118 0.000 0.901 99 E CB 0.055 29.667 29.700 -0.146 0.000 0.967 99 E HN 0.640 nan 8.360 nan 0.000 0.435 100 H N -0.187 118.719 119.070 -0.274 0.000 2.950 100 H HA 0.519 5.076 4.556 0.000 0.000 0.307 100 H C -0.821 174.215 175.328 -0.486 0.000 1.403 100 H CA -0.876 54.929 56.048 -0.405 0.000 1.145 100 H CB 1.197 30.766 29.762 -0.321 0.000 1.844 100 H HN 0.278 nan 8.280 nan 0.000 0.515 101 K N 0.389 120.475 120.400 -0.523 0.000 2.439 101 K HA 0.550 4.870 4.320 0.000 0.000 0.260 101 K C -1.401 175.017 176.600 -0.303 0.000 1.032 101 K CA -0.773 55.234 56.287 -0.466 0.000 0.882 101 K CB 2.473 34.744 32.500 -0.382 0.000 1.420 101 K HN 0.292 nan 8.250 nan 0.000 0.455 102 F N 1.195 121.318 119.950 0.287 0.000 2.551 102 F HA 0.458 4.985 4.527 0.000 0.000 0.316 102 F C -0.127 175.886 175.800 0.355 0.000 1.089 102 F CA -0.773 57.442 58.000 0.357 0.000 0.915 102 F CB 2.211 41.394 39.000 0.304 0.000 1.186 102 F HN 0.422 nan 8.300 nan 0.000 0.456 103 K N 0.079 120.791 120.400 0.521 0.000 2.579 103 K HA 0.692 5.013 4.320 0.000 0.000 0.284 103 K C -1.702 175.034 176.600 0.227 0.000 0.990 103 K CA -0.951 55.501 56.287 0.275 0.000 0.880 103 K CB 1.924 34.466 32.500 0.070 0.000 1.488 103 K HN 0.427 nan 8.250 nan 0.000 0.425 104 S N 1.330 117.115 115.700 0.141 0.000 2.541 104 S HA 0.434 4.904 4.470 0.000 0.000 0.283 104 S C 0.044 174.729 174.600 0.141 0.000 1.196 104 S CA -0.905 57.402 58.200 0.177 0.000 1.062 104 S CB 0.453 63.699 63.200 0.078 0.000 1.009 104 S HN 0.390 nan 8.310 nan 0.000 0.502 105 I N 2.791 123.469 120.570 0.180 0.000 2.532 105 I HA 0.323 4.493 4.170 0.000 0.000 0.292 105 I C 0.519 176.685 176.117 0.082 0.000 1.014 105 I CA -0.192 61.085 61.300 -0.038 0.000 1.340 105 I CB 0.861 38.600 38.000 -0.435 0.000 1.422 105 I HN 0.544 nan 8.210 nan 0.000 0.528 106 K N 2.839 123.262 120.400 0.039 0.000 2.166 106 K HA 0.645 4.965 4.320 0.000 0.000 0.245 106 K C -0.318 176.316 176.600 0.056 0.000 0.967 106 K CA -0.784 55.543 56.287 0.066 0.000 0.863 106 K CB 1.605 34.134 32.500 0.048 0.000 1.107 106 K HN 0.696 nan 8.250 nan 0.000 0.436 107 A N 0.572 123.431 122.820 0.066 0.000 2.587 107 A HA 0.308 4.628 4.320 0.000 0.000 0.235 107 A C 1.194 178.807 177.584 0.049 0.000 1.044 107 A CA 1.259 53.329 52.037 0.055 0.000 0.754 107 A CB -0.992 18.039 19.000 0.051 0.000 0.968 107 A HN 0.949 nan 8.150 nan 0.000 0.509 108 G N 1.436 110.260 108.800 0.040 0.000 2.205 108 G HA2 -0.216 3.744 3.960 0.000 0.000 0.261 108 G HA3 -0.216 3.744 3.960 0.000 0.000 0.261 108 G C 0.043 174.972 174.900 0.047 0.000 0.980 108 G CA 0.585 45.710 45.100 0.042 0.000 0.632 108 G HN 0.913 nan 8.290 nan 0.000 0.533 109 E N 0.759 120.992 120.200 0.056 0.000 2.266 109 E HA 0.564 4.915 4.350 0.000 0.000 0.277 109 E C -0.179 176.486 176.600 0.108 0.000 1.018 109 E CA -0.266 56.173 56.400 0.065 0.000 0.840 109 E CB 1.330 31.058 29.700 0.047 0.000 1.082 109 E HN 0.151 nan 8.360 nan 0.000 0.395 110 S N 1.774 117.524 115.700 0.083 0.000 2.616 110 S HA 0.638 5.108 4.470 0.000 0.000 0.277 110 S C -0.633 174.081 174.600 0.189 0.000 1.234 110 S CA -0.617 57.617 58.200 0.058 0.000 1.028 110 S CB 0.292 63.476 63.200 -0.027 0.000 0.988 110 S HN 0.467 nan 8.310 nan 0.000 0.522 111 F N -0.425 119.427 119.950 -0.163 0.000 2.831 111 F HA 0.596 5.123 4.527 0.000 0.000 0.318 111 F C -1.172 174.456 175.800 -0.286 0.000 1.174 111 F CA -1.360 56.519 58.000 -0.201 0.000 0.918 111 F CB 1.043 39.945 39.000 -0.163 0.000 1.364 111 F HN 0.312 nan 8.300 nan 0.000 0.475 112 N N 1.504 120.039 118.700 -0.274 0.000 2.361 112 N HA 0.521 5.261 4.740 0.000 0.000 0.302 112 N C -1.539 173.695 175.510 -0.460 0.000 1.074 112 N CA -0.440 52.265 53.050 -0.574 0.000 0.850 112 N CB 2.642 40.521 38.487 -1.014 0.000 1.228 112 N HN 0.398 nan 8.380 nan 0.000 0.491 113 I N 2.226 122.516 120.570 -0.467 0.000 2.389 113 I HA 0.238 4.408 4.170 0.000 0.000 0.288 113 I C -0.388 175.620 176.117 -0.182 0.000 0.999 113 I CA -0.715 60.400 61.300 -0.308 0.000 1.129 113 I CB 1.504 39.065 38.000 -0.732 0.000 1.288 113 I HN 0.329 nan 8.210 nan 0.000 0.444 114 L N 7.269 128.604 121.223 0.187 0.000 2.272 114 L HA 0.617 4.957 4.340 0.000 0.000 0.284 114 L C 0.290 177.267 176.870 0.179 0.000 1.045 114 L CA -0.273 54.692 54.840 0.208 0.000 0.842 114 L CB 0.742 42.979 42.059 0.296 0.000 1.224 114 L HN 0.659 nan 8.230 nan 0.000 0.430 115 A N 5.014 127.910 122.820 0.127 0.000 2.362 115 A HA 0.582 4.902 4.320 0.000 0.000 0.276 115 A C -0.271 177.453 177.584 0.233 0.000 1.153 115 A CA -0.335 51.842 52.037 0.234 0.000 0.813 115 A CB -0.164 19.005 19.000 0.282 0.000 1.081 115 A HN 0.814 nan 8.150 nan 0.000 0.507 116 C N 1.078 120.530 119.300 0.254 0.000 2.614 116 C HA 0.642 5.102 4.460 0.000 0.000 0.320 116 C C -0.656 174.495 174.990 0.267 0.000 1.200 116 C CA -0.682 58.470 59.018 0.224 0.000 1.700 116 C CB 0.966 28.806 27.740 0.167 0.000 2.275 116 C HN 0.806 nan 8.230 nan 0.000 0.492 117 Y N 1.578 121.940 120.300 0.103 0.000 2.338 117 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 117 Y C 0.779 176.721 175.900 0.069 0.000 0.965 117 Y CA -0.215 57.939 58.100 0.090 0.000 1.208 117 Y CB 0.403 38.911 38.460 0.080 0.000 1.132 117 Y HN 0.947 nan 8.280 nan 0.000 0.469 118 E N 4.120 124.081 120.200 -0.400 0.000 2.328 118 E HA -0.299 4.051 4.350 0.000 0.000 0.233 118 E C 1.042 177.589 176.600 -0.088 0.000 1.219 118 E CA 0.971 57.205 56.400 -0.278 0.000 0.717 118 E CB -1.440 28.026 29.700 -0.390 0.000 1.210 118 E HN 1.220 nan 8.360 nan 0.000 0.381 119 G N -0.960 107.821 108.800 -0.032 0.000 2.176 119 G HA2 -0.350 3.611 3.960 0.000 0.000 0.232 119 G HA3 -0.350 3.611 3.960 0.000 0.000 0.232 119 G C 0.171 175.090 174.900 0.032 0.000 0.986 119 G CA 0.043 45.139 45.100 -0.006 0.000 0.643 119 G HN 0.732 nan 8.290 nan 0.000 0.522 120 C N 2.192 121.534 119.300 0.071 0.000 2.301 120 C HA 0.734 5.194 4.460 0.000 0.000 0.323 120 C C -2.235 172.830 174.990 0.126 0.000 1.265 120 C CA -2.291 56.784 59.018 0.095 0.000 1.503 120 C CB 0.853 28.656 27.740 0.105 0.000 2.195 120 C HN 0.212 nan 8.230 nan 0.000 0.477 121 P HA 0.179 nan 4.420 nan 0.000 0.260 121 P C 0.502 177.873 177.300 0.119 0.000 1.185 121 P CA 0.873 64.042 63.100 0.116 0.000 0.763 121 P CB 0.718 32.473 31.700 0.092 0.000 0.776 122 G N 1.750 110.633 108.800 0.138 0.000 2.768 122 G HA2 0.210 4.170 3.960 0.000 0.000 0.201 122 G HA3 0.210 4.170 3.960 0.000 0.000 0.201 122 G C 0.026 174.991 174.900 0.109 0.000 1.089 122 G CA 0.307 45.479 45.100 0.119 0.000 0.787 122 G HN 0.612 nan 8.290 nan 0.000 0.547 123 S N -1.752 114.030 115.700 0.135 0.000 2.588 123 S HA 0.647 5.117 4.470 0.000 0.000 0.269 123 S C -1.904 172.788 174.600 0.153 0.000 1.157 123 S CA -0.642 57.645 58.200 0.145 0.000 0.824 123 S CB 2.233 65.534 63.200 0.169 0.000 1.126 123 S HN 0.775 nan 8.310 nan 0.000 0.464 124 V N 2.588 122.593 119.914 0.152 0.000 2.760 124 V HA 0.914 5.034 4.120 0.000 0.000 0.309 124 V C -2.057 174.108 176.094 0.118 0.000 1.077 124 V CA -0.529 61.816 62.300 0.075 0.000 0.910 124 V CB 1.517 33.406 31.823 0.110 0.000 1.008 124 V HN 1.293 nan 8.190 nan 0.000 0.424 125 Y N 3.155 123.426 120.300 -0.050 0.000 2.624 125 Y HA 0.871 5.421 4.550 0.000 0.000 0.334 125 Y C -0.106 175.684 175.900 -0.183 0.000 1.155 125 Y CA -0.711 57.325 58.100 -0.108 0.000 1.046 125 Y CB 1.171 39.550 38.460 -0.135 0.000 1.316 125 Y HN 0.818 nan 8.280 nan 0.000 0.457 126 G N 0.868 109.646 108.800 -0.038 0.000 2.400 126 G HA2 0.598 4.558 3.960 0.000 0.000 0.301 126 G HA3 0.598 4.558 3.960 0.000 0.000 0.301 126 G C -0.745 174.014 174.900 -0.235 0.000 1.154 126 G CA -0.268 44.713 45.100 -0.197 0.000 0.852 126 G HN 1.400 nan 8.290 nan 0.000 0.511 127 V N -0.525 119.117 119.914 -0.453 0.000 3.156 127 V HA 0.756 4.876 4.120 0.000 0.000 0.310 127 V C -0.738 175.063 176.094 -0.488 0.000 1.234 127 V CA -1.455 60.550 62.300 -0.492 0.000 1.065 127 V CB 2.231 33.643 31.823 -0.686 0.000 1.088 127 V HN 0.750 nan 8.190 nan 0.000 0.451 128 N N 0.982 119.470 118.700 -0.353 0.000 2.369 128 N HA 0.388 5.128 4.740 0.000 0.000 0.287 128 N C -1.400 174.062 175.510 -0.081 0.000 1.067 128 N CA -0.490 52.456 53.050 -0.174 0.000 0.888 128 N CB 2.234 40.616 38.487 -0.176 0.000 1.616 128 N HN 0.958 nan 8.380 nan 0.000 0.482 129 M N 3.063 122.698 119.600 0.059 0.000 2.219 129 M HA 0.276 4.756 4.480 0.000 0.000 0.353 129 M C -0.130 176.188 176.300 0.029 0.000 1.304 129 M CA 0.283 55.630 55.300 0.078 0.000 1.115 129 M CB 0.197 32.855 32.600 0.097 0.000 1.664 129 M HN 0.386 nan 8.290 nan 0.000 0.459 130 R N 1.808 122.324 120.500 0.027 0.000 2.543 130 R HA 0.324 4.664 4.340 0.000 0.000 0.268 130 R C 1.428 177.752 176.300 0.041 0.000 1.067 130 R CA 0.284 56.393 56.100 0.015 0.000 1.142 130 R CB 0.556 30.860 30.300 0.008 0.000 1.110 130 R HN 0.959 nan 8.270 nan 0.000 0.549 131 S N 0.669 116.382 115.700 0.021 0.000 2.400 131 S HA -0.182 4.288 4.470 0.000 0.000 0.232 131 S C 1.101 175.736 174.600 0.059 0.000 1.025 131 S CA 1.023 59.241 58.200 0.031 0.000 0.993 131 S CB 0.002 63.203 63.200 0.002 0.000 0.808 131 S HN 0.530 nan 8.310 nan 0.000 0.478 132 Q N 0.792 120.641 119.800 0.082 0.000 2.322 132 Q HA 0.273 4.613 4.340 0.000 0.000 0.203 132 Q C 1.245 177.379 176.000 0.222 0.000 0.923 132 Q CA 0.560 56.443 55.803 0.133 0.000 0.949 132 Q CB 0.079 28.916 28.738 0.165 0.000 1.039 132 Q HN 0.844 nan 8.270 nan 0.000 0.496 133 G N 1.689 110.610 108.800 0.203 0.000 2.136 133 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 133 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 133 G C 0.388 175.481 174.900 0.321 0.000 0.989 133 G CA 0.685 45.956 45.100 0.286 0.000 0.682 133 G HN 0.455 nan 8.290 nan 0.000 0.522 134 T N -1.400 113.292 114.554 0.230 0.000 2.949 134 T HA 0.837 5.187 4.350 0.000 0.000 0.287 134 T C 0.289 175.065 174.700 0.127 0.000 1.034 134 T CA -0.389 61.826 62.100 0.191 0.000 1.018 134 T CB 2.661 71.586 68.868 0.095 0.000 1.135 134 T HN 1.339 nan 8.240 nan 0.000 0.532 135 I N -2.459 118.201 120.570 0.148 0.000 2.969 135 I HA 0.669 4.839 4.170 0.000 0.000 0.307 135 I C -1.118 175.071 176.117 0.120 0.000 1.149 135 I CA -1.480 59.861 61.300 0.067 0.000 1.008 135 I CB 2.396 40.371 38.000 -0.042 0.000 1.232 135 I HN 0.286 nan 8.210 nan 0.000 0.435 136 K N 3.225 123.650 120.400 0.042 0.000 2.354 136 K HA 0.523 4.843 4.320 0.000 0.000 0.257 136 K C -0.097 176.557 176.600 0.091 0.000 1.062 136 K CA -0.169 56.155 56.287 0.061 0.000 0.971 136 K CB 1.311 33.788 32.500 -0.038 0.000 1.305 136 K HN 0.976 nan 8.250 nan 0.000 0.449 137 G N 0.002 109.008 108.800 0.343 0.000 2.828 137 G HA2 0.278 4.238 3.960 0.000 0.000 0.244 137 G HA3 0.278 4.238 3.960 0.000 0.000 0.244 137 G C -0.815 173.886 174.900 -0.332 0.000 1.365 137 G CA -0.418 44.596 45.100 -0.143 0.000 1.041 137 G HN 0.292 nan 8.290 nan 0.000 0.560 138 S N -0.291 114.916 115.700 -0.821 0.000 2.158 138 S HA 0.601 5.071 4.470 0.000 0.000 0.160 138 S C -1.226 173.016 174.600 -0.596 0.000 1.693 138 S CA -0.785 57.090 58.200 -0.543 0.000 1.251 138 S CB -0.655 62.197 63.200 -0.581 0.000 1.153 138 S HN 0.290 nan 8.310 nan 0.000 0.439 139 F N 3.714 123.494 119.950 -0.284 0.000 2.470 139 F HA 0.713 5.240 4.527 0.000 0.000 0.329 139 F C 0.485 176.288 175.800 0.004 0.000 1.072 139 F CA -1.107 56.764 58.000 -0.214 0.000 0.989 139 F CB 1.547 40.212 39.000 -0.558 0.000 1.193 139 F HN 0.416 nan 8.300 nan 0.000 0.481 140 I N -0.589 120.149 120.570 0.280 0.000 3.264 140 I HA 0.856 5.026 4.170 0.000 0.000 0.315 140 I C -0.724 175.550 176.117 0.261 0.000 1.154 140 I CA -1.689 59.749 61.300 0.230 0.000 0.962 140 I CB 1.550 39.647 38.000 0.160 0.000 1.265 140 I HN 0.592 nan 8.210 nan 0.000 0.463 141 A N 1.438 124.389 122.820 0.217 0.000 2.546 141 A HA 0.445 4.766 4.320 0.000 0.000 0.243 141 A C 1.228 178.955 177.584 0.238 0.000 1.063 141 A CA 0.897 53.052 52.037 0.197 0.000 0.757 141 A CB -0.977 18.114 19.000 0.152 0.000 0.991 141 A HN 2.078 nan 8.150 nan 0.000 0.503 142 G N 1.375 110.265 108.800 0.150 0.000 2.175 142 G HA2 -0.243 3.718 3.960 0.000 0.000 0.244 142 G HA3 -0.243 3.718 3.960 0.000 0.000 0.244 142 G C 0.814 175.762 174.900 0.079 0.000 0.982 142 G CA 1.154 46.265 45.100 0.019 0.000 0.641 142 G HN 2.018 nan 8.290 nan 0.000 0.527 143 T N -1.939 112.752 114.554 0.230 0.000 3.069 143 T HA 0.398 4.748 4.350 0.000 0.000 0.252 143 T C 1.336 176.168 174.700 0.220 0.000 1.053 143 T CA 0.575 62.845 62.100 0.284 0.000 0.964 143 T CB -0.185 68.945 68.868 0.437 0.000 1.005 143 T HN 0.642 nan 8.240 nan 0.000 0.532 144 C N 1.787 121.188 119.300 0.167 0.000 2.702 144 C HA 0.562 5.023 4.460 0.000 0.000 0.411 144 C C 2.217 177.193 174.990 -0.023 0.000 1.286 144 C CA 0.704 59.766 59.018 0.073 0.000 1.979 144 C CB -0.566 27.219 27.740 0.076 0.000 2.728 144 C HN 0.959 nan 8.230 nan 0.000 0.652 145 G N 1.877 110.600 108.800 -0.129 0.000 2.225 145 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 145 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 145 G C 0.326 175.244 174.900 0.030 0.000 0.988 145 G CA 0.305 45.334 45.100 -0.117 0.000 0.625 145 G HN 0.829 nan 8.290 nan 0.000 0.527 146 S N -0.334 115.435 115.700 0.114 0.000 2.558 146 S HA 0.374 4.845 4.470 0.000 0.000 0.287 146 S C 0.577 175.365 174.600 0.313 0.000 1.321 146 S CA 0.315 58.657 58.200 0.237 0.000 1.048 146 S CB 1.567 64.982 63.200 0.358 0.000 0.844 146 S HN 0.774 nan 8.310 nan 0.000 0.512 147 V N 2.356 122.499 119.914 0.382 0.000 2.483 147 V HA 0.646 4.766 4.120 0.000 0.000 0.295 147 V C 0.743 177.227 176.094 0.649 0.000 1.035 147 V CA -0.537 62.073 62.300 0.516 0.000 0.896 147 V CB 1.654 33.752 31.823 0.457 0.000 0.986 147 V HN 0.948 nan 8.190 nan 0.000 0.447 148 G N 3.734 113.010 108.800 0.792 0.000 2.388 148 G HA2 0.713 4.674 3.960 0.000 0.000 0.330 148 G HA3 0.713 4.674 3.960 0.000 0.000 0.330 148 G C -1.335 174.017 174.900 0.752 0.000 1.142 148 G CA -0.368 45.193 45.100 0.768 0.000 0.908 148 G HN 0.875 nan 8.290 nan 0.000 0.473 149 Y N -0.648 119.916 120.300 0.440 0.000 2.638 149 Y HA 0.751 5.301 4.550 0.000 0.000 0.335 149 Y C -0.914 175.106 175.900 0.200 0.000 1.155 149 Y CA -1.705 56.548 58.100 0.256 0.000 1.046 149 Y CB 1.521 40.035 38.460 0.089 0.000 1.303 149 Y HN 0.887 nan 8.280 nan 0.000 0.460 150 V N 0.049 120.118 119.914 0.259 0.000 2.971 150 V HA 0.696 4.816 4.120 0.000 0.000 0.309 150 V C -1.497 174.755 176.094 0.263 0.000 1.130 150 V CA -1.299 61.106 62.300 0.175 0.000 0.964 150 V CB 1.870 33.764 31.823 0.119 0.000 1.029 150 V HN 0.911 nan 8.190 nan 0.000 0.427 151 L N 2.588 123.933 121.223 0.202 0.000 2.294 151 L HA 0.665 5.005 4.340 0.000 0.000 0.283 151 L C -0.203 176.760 176.870 0.155 0.000 1.015 151 L CA -0.143 54.796 54.840 0.165 0.000 0.831 151 L CB 1.414 43.551 42.059 0.130 0.000 1.217 151 L HN 0.781 nan 8.230 nan 0.000 0.420 152 E N 4.064 124.389 120.200 0.209 0.000 2.220 152 E HA 0.179 4.530 4.350 0.000 0.000 0.256 152 E C -0.512 176.174 176.600 0.143 0.000 0.881 152 E CA -0.530 55.974 56.400 0.173 0.000 0.766 152 E CB 1.302 31.117 29.700 0.191 0.000 1.187 152 E HN 0.522 nan 8.360 nan 0.000 0.419 153 N N 2.736 121.485 118.700 0.082 0.000 2.727 153 N HA -0.222 4.519 4.740 0.000 0.000 0.251 153 N C 0.562 176.091 175.510 0.033 0.000 1.040 153 N CA 0.892 53.975 53.050 0.054 0.000 0.712 153 N CB -0.718 37.805 38.487 0.060 0.000 0.912 153 N HN 1.037 nan 8.380 nan 0.000 0.545 154 G N -0.348 108.466 108.800 0.025 0.000 2.200 154 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 154 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 154 G C 0.192 175.068 174.900 -0.040 0.000 0.993 154 G CA 0.755 45.852 45.100 -0.005 0.000 0.701 154 G HN 0.490 nan 8.290 nan 0.000 0.524 155 I N 0.426 120.976 120.570 -0.034 0.000 2.354 155 I HA 0.468 4.639 4.170 0.000 0.000 0.292 155 I C 0.307 176.289 176.117 -0.226 0.000 0.989 155 I CA -1.764 59.436 61.300 -0.166 0.000 1.188 155 I CB 1.281 39.162 38.000 -0.199 0.000 1.342 155 I HN 0.120 nan 8.210 nan 0.000 0.457 156 L N 8.705 129.731 121.223 -0.327 0.000 2.265 156 L HA 0.410 4.750 4.340 0.000 0.000 0.288 156 L C -1.419 175.143 176.870 -0.514 0.000 1.058 156 L CA 0.164 54.812 54.840 -0.320 0.000 0.809 156 L CB 0.374 42.222 42.059 -0.352 0.000 1.179 156 L HN 0.291 nan 8.230 nan 0.000 0.429 157 Y N 4.774 124.961 120.300 -0.189 0.000 2.393 157 Y HA 0.517 5.068 4.550 0.000 0.000 0.341 157 Y C -0.640 175.190 175.900 -0.118 0.000 0.988 157 Y CA -0.371 57.657 58.100 -0.119 0.000 1.078 157 Y CB 1.458 39.934 38.460 0.027 0.000 1.203 157 Y HN 0.435 nan 8.280 nan 0.000 0.453 158 F N 2.329 122.454 119.950 0.290 0.000 2.408 158 F HA 0.398 4.925 4.527 0.000 0.000 0.344 158 F C 0.854 177.025 175.800 0.618 0.000 1.112 158 F CA -0.471 57.745 58.000 0.359 0.000 1.096 158 F CB 1.320 40.304 39.000 -0.025 0.000 1.129 158 F HN 0.385 nan 8.300 nan 0.000 0.486 159 V N 0.818 121.205 119.914 0.787 0.000 3.497 159 V HA 0.363 4.483 4.120 0.000 0.000 0.272 159 V C -0.954 175.477 176.094 0.562 0.000 1.474 159 V CA -0.188 62.451 62.300 0.564 0.000 1.025 159 V CB -0.183 31.731 31.823 0.150 0.000 0.820 159 V HN 0.652 nan 8.190 nan 0.000 0.437 160 Y N 0.869 121.444 120.300 0.458 0.000 2.513 160 Y HA 0.759 5.309 4.550 0.000 0.000 0.340 160 Y C -0.977 175.083 175.900 0.267 0.000 1.055 160 Y CA -1.128 57.156 58.100 0.307 0.000 1.020 160 Y CB 2.273 40.901 38.460 0.282 0.000 1.301 160 Y HN 0.235 nan 8.280 nan 0.000 0.453 161 M N 5.756 125.091 119.600 -0.442 0.000 2.263 161 M HA 0.350 4.830 4.480 0.000 0.000 0.295 161 M C -1.924 174.005 176.300 -0.619 0.000 1.028 161 M CA -0.755 54.332 55.300 -0.356 0.000 0.921 161 M CB 1.021 33.370 32.600 -0.418 0.000 1.601 161 M HN 0.929 nan 8.290 nan 0.000 0.440 162 H N 3.346 122.136 119.070 -0.467 0.000 2.803 162 H HA 0.243 4.799 4.556 0.000 0.000 0.330 162 H C -0.149 175.021 175.328 -0.263 0.000 1.057 162 H CA 1.112 56.900 56.048 -0.434 0.000 1.458 162 H CB 0.549 29.943 29.762 -0.613 0.000 1.470 162 H HN 0.722 nan 8.280 nan 0.000 0.560 163 H N 4.340 122.889 119.070 -0.867 0.000 2.373 163 H HA 0.138 4.694 4.556 0.000 0.000 0.290 163 H C 0.147 175.228 175.328 -0.411 0.000 0.989 163 H CA 0.615 56.388 56.048 -0.458 0.000 1.250 163 H CB 0.826 30.455 29.762 -0.222 0.000 1.477 163 H HN 0.434 nan 8.280 nan 0.000 0.551 164 L N -0.602 120.394 121.223 -0.378 0.000 2.801 164 L HA 0.533 4.873 4.340 0.000 0.000 0.264 164 L C -1.082 175.851 176.870 0.105 0.000 1.086 164 L CA -0.815 53.960 54.840 -0.109 0.000 0.920 164 L CB 2.489 44.526 42.059 -0.036 0.000 1.529 164 L HN 0.046 nan 8.230 nan 0.000 0.399 165 E N 0.823 121.122 120.200 0.164 0.000 2.199 165 E HA 0.603 4.953 4.350 0.000 0.000 0.265 165 E C -1.076 175.542 176.600 0.030 0.000 0.882 165 E CA -0.714 55.807 56.400 0.202 0.000 0.759 165 E CB 2.036 31.902 29.700 0.277 0.000 1.148 165 E HN 0.626 nan 8.360 nan 0.000 0.412 166 L N 2.824 124.015 121.223 -0.055 0.000 2.472 166 L HA 0.191 4.532 4.340 0.000 0.000 0.260 166 L C 1.839 178.672 176.870 -0.063 0.000 1.209 166 L CA 0.283 55.063 54.840 -0.100 0.000 0.817 166 L CB 0.450 42.395 42.059 -0.191 0.000 1.106 166 L HN 0.896 nan 8.230 nan 0.000 0.479 167 G N 0.716 109.487 108.800 -0.049 0.000 2.485 167 G HA2 -0.288 3.672 3.960 0.000 0.000 0.221 167 G HA3 -0.288 3.672 3.960 0.000 0.000 0.221 167 G C 1.017 175.894 174.900 -0.039 0.000 1.115 167 G CA 0.922 46.003 45.100 -0.031 0.000 0.751 167 G HN 0.839 nan 8.290 nan 0.000 0.567 168 N N -0.178 118.488 118.700 -0.057 0.000 2.383 168 N HA 0.248 4.988 4.740 0.000 0.000 0.192 168 N C 1.491 176.950 175.510 -0.085 0.000 1.141 168 N CA 0.745 53.758 53.050 -0.061 0.000 0.851 168 N CB -0.047 38.405 38.487 -0.058 0.000 0.976 168 N HN 0.472 nan 8.380 nan 0.000 0.465 169 G N -1.079 107.660 108.800 -0.103 0.000 2.217 169 G HA2 -0.287 3.673 3.960 0.000 0.000 0.246 169 G HA3 -0.287 3.673 3.960 0.000 0.000 0.246 169 G C 0.035 174.729 174.900 -0.343 0.000 0.990 169 G CA 0.294 45.296 45.100 -0.164 0.000 0.627 169 G HN 0.456 nan 8.290 nan 0.000 0.522 170 S N 0.330 115.877 115.700 -0.255 0.000 2.579 170 S HA 0.501 4.971 4.470 0.000 0.000 0.275 170 S C 0.039 174.501 174.600 -0.231 0.000 1.345 170 S CA -0.086 57.962 58.200 -0.254 0.000 1.031 170 S CB 0.452 63.567 63.200 -0.141 0.000 0.892 170 S HN 0.512 nan 8.310 nan 0.000 0.529 171 H N -0.223 118.947 119.070 0.167 0.000 2.459 171 H HA 0.591 5.147 4.556 0.000 0.000 0.332 171 H C -0.803 174.732 175.328 0.344 0.000 1.094 171 H CA -0.734 55.529 56.048 0.359 0.000 1.224 171 H CB 1.164 31.242 29.762 0.527 0.000 1.449 171 H HN 0.210 nan 8.280 nan 0.000 0.484 172 V N 2.823 123.005 119.914 0.447 0.000 2.588 172 V HA 0.695 4.815 4.120 0.000 0.000 0.304 172 V C 0.284 176.501 176.094 0.206 0.000 1.042 172 V CA -0.395 62.078 62.300 0.287 0.000 0.877 172 V CB 1.771 33.619 31.823 0.042 0.000 0.996 172 V HN 0.997 nan 8.190 nan 0.000 0.425 173 G N 2.601 111.531 108.800 0.217 0.000 2.788 173 G HA2 0.792 4.752 3.960 0.000 0.000 0.293 173 G HA3 0.792 4.752 3.960 0.000 0.000 0.293 173 G C -0.831 173.996 174.900 -0.121 0.000 1.392 173 G CA -0.045 44.904 45.100 -0.252 0.000 0.810 173 G HN 0.897 nan 8.290 nan 0.000 0.508 174 S N -0.876 114.645 115.700 -0.298 0.000 2.677 174 S HA 0.718 5.188 4.470 0.000 0.000 0.304 174 S C -0.123 174.315 174.600 -0.271 0.000 1.108 174 S CA -0.737 57.284 58.200 -0.299 0.000 0.944 174 S CB 1.855 64.796 63.200 -0.432 0.000 1.127 174 S HN 1.017 nan 8.310 nan 0.000 0.511 175 N N -0.461 117.992 118.700 -0.412 0.000 2.495 175 N HA 0.362 5.102 4.740 0.000 0.000 0.294 175 N C -0.433 174.819 175.510 -0.430 0.000 1.276 175 N CA -1.029 51.862 53.050 -0.264 0.000 0.973 175 N CB -0.592 37.741 38.487 -0.257 0.000 1.143 175 N HN 0.558 nan 8.380 nan 0.000 0.589 176 F N -1.064 118.807 119.950 -0.130 0.000 2.692 176 F HA 0.260 4.787 4.527 0.000 0.000 0.303 176 F C 1.223 176.816 175.800 -0.345 0.000 1.114 176 F CA -0.022 57.778 58.000 -0.333 0.000 1.361 176 F CB 0.092 38.650 39.000 -0.736 0.000 1.063 176 F HN 0.378 nan 8.300 nan 0.000 0.550 177 E N -0.245 119.869 120.200 -0.143 0.000 2.474 177 E HA 0.178 4.528 4.350 0.000 0.000 0.195 177 E C 1.860 178.369 176.600 -0.153 0.000 1.039 177 E CA 0.561 56.890 56.400 -0.119 0.000 0.881 177 E CB 0.116 29.766 29.700 -0.083 0.000 0.970 177 E HN 0.343 nan 8.360 nan 0.000 0.486 178 G N 2.073 110.746 108.800 -0.212 0.000 2.143 178 G HA2 -0.305 3.655 3.960 0.000 0.000 0.248 178 G HA3 -0.305 3.655 3.960 0.000 0.000 0.248 178 G C -0.083 174.670 174.900 -0.245 0.000 0.991 178 G CA 0.292 45.259 45.100 -0.221 0.000 0.689 178 G HN 0.305 nan 8.290 nan 0.000 0.522 179 E N -0.588 119.450 120.200 -0.269 0.000 2.249 179 E HA 0.582 4.932 4.350 0.000 0.000 0.280 179 E C 0.300 176.691 176.600 -0.349 0.000 1.016 179 E CA -0.796 55.437 56.400 -0.278 0.000 0.830 179 E CB 1.041 30.580 29.700 -0.268 0.000 1.081 179 E HN 0.241 nan 8.360 nan 0.000 0.395 180 M N 3.333 122.756 119.600 -0.295 0.000 2.146 180 M HA 0.179 4.659 4.480 0.000 0.000 0.357 180 M C -1.285 174.915 176.300 -0.166 0.000 1.261 180 M CA -0.170 54.977 55.300 -0.255 0.000 1.106 180 M CB 0.264 32.741 32.600 -0.204 0.000 1.612 180 M HN 0.388 nan 8.290 nan 0.000 0.470 181 Y N 3.828 124.117 120.300 -0.020 0.000 2.811 181 Y HA 0.244 4.794 4.550 0.000 0.000 0.334 181 Y C 1.578 177.528 175.900 0.083 0.000 1.247 181 Y CA 1.618 59.756 58.100 0.063 0.000 1.526 181 Y CB 0.327 38.895 38.460 0.180 0.000 1.284 181 Y HN 0.973 nan 8.280 nan 0.000 0.586 182 G N 1.341 110.213 108.800 0.119 0.000 2.245 182 G HA2 -0.221 3.739 3.960 0.000 0.000 0.264 182 G HA3 -0.221 3.739 3.960 0.000 0.000 0.264 182 G C 1.092 175.693 174.900 -0.500 0.000 0.985 182 G CA 0.552 45.577 45.100 -0.125 0.000 0.625 182 G HN 1.915 nan 8.290 nan 0.000 0.536 183 G N -1.699 106.916 108.800 -0.308 0.000 2.162 183 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 183 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 183 G C 0.429 175.130 174.900 -0.331 0.000 0.976 183 G CA 0.752 45.668 45.100 -0.306 0.000 0.655 183 G HN 1.415 nan 8.290 nan 0.000 0.533 184 Y N 1.623 121.902 120.300 -0.035 0.000 2.457 184 Y HA 0.386 4.936 4.550 0.000 0.000 0.341 184 Y C 1.295 177.156 175.900 -0.066 0.000 1.240 184 Y CA 0.238 58.317 58.100 -0.034 0.000 1.437 184 Y CB 0.461 38.914 38.460 -0.012 0.000 1.328 184 Y HN 0.506 nan 8.280 nan 0.000 0.588 185 E N 1.070 121.337 120.200 0.111 0.000 2.283 185 E HA 0.151 4.502 4.350 0.000 0.000 0.271 185 E C -1.049 175.579 176.600 0.047 0.000 1.031 185 E CA -0.932 55.490 56.400 0.035 0.000 0.868 185 E CB 0.891 30.614 29.700 0.039 0.000 1.094 185 E HN 0.576 nan 8.360 nan 0.000 0.401 186 D N 3.151 123.562 120.400 0.019 0.000 2.713 186 D HA 0.062 4.703 4.640 0.000 0.000 0.229 186 D C -0.480 175.937 176.300 0.194 0.000 1.136 186 D CA -0.277 53.774 54.000 0.085 0.000 1.010 186 D CB 0.125 40.945 40.800 0.032 0.000 1.084 186 D HN 0.244 nan 8.370 nan 0.000 0.495 187 Q N 0.764 120.632 119.800 0.113 0.000 2.456 187 Q HA 0.347 4.688 4.340 0.000 0.000 0.283 187 Q C -2.513 173.502 176.000 0.026 0.000 1.084 187 Q CA -1.683 54.167 55.803 0.079 0.000 0.801 187 Q CB 2.721 31.499 28.738 0.066 0.000 1.434 187 Q HN 0.139 nan 8.270 nan 0.000 0.419 188 P HA 0.053 nan 4.420 nan 0.000 0.214 188 P C -0.239 177.057 177.300 -0.006 0.000 1.807 188 P CA 0.118 63.208 63.100 -0.017 0.000 0.921 188 P CB -0.056 31.623 31.700 -0.034 0.000 1.835 189 S N -0.118 115.586 115.700 0.007 0.000 2.713 189 S HA 0.457 4.927 4.470 0.000 0.000 0.277 189 S C 0.750 175.357 174.600 0.011 0.000 1.168 189 S CA -0.746 57.461 58.200 0.012 0.000 0.994 189 S CB 0.788 64.002 63.200 0.024 0.000 1.054 189 S HN 0.038 nan 8.310 nan 0.000 0.555 190 M N 1.234 120.842 119.600 0.013 0.000 2.859 190 M HA 0.153 4.633 4.480 0.000 0.000 0.297 190 M C 0.380 176.694 176.300 0.023 0.000 1.268 190 M CA -0.302 55.004 55.300 0.010 0.000 1.003 190 M CB -0.127 32.477 32.600 0.006 0.000 1.308 190 M HN 0.714 nan 8.290 nan 0.000 0.502 191 Q N 0.977 120.802 119.800 0.041 0.000 2.349 191 Q HA 0.249 4.589 4.340 0.000 0.000 0.287 191 Q C -0.949 175.096 176.000 0.075 0.000 1.044 191 Q CA 0.416 56.269 55.803 0.082 0.000 0.918 191 Q CB 0.723 29.551 28.738 0.149 0.000 1.242 191 Q HN 0.461 nan 8.270 nan 0.000 0.405 192 L N 1.976 123.259 121.223 0.100 0.000 2.344 192 L HA 0.228 4.568 4.340 0.000 0.000 0.272 192 L C 1.441 178.410 176.870 0.166 0.000 1.035 192 L CA -0.551 54.337 54.840 0.081 0.000 0.807 192 L CB 1.247 43.340 42.059 0.056 0.000 1.237 192 L HN 0.895 nan 8.230 nan 0.000 0.442 193 E N 1.667 121.927 120.200 0.100 0.000 2.028 193 E HA 0.077 4.427 4.350 0.000 0.000 0.191 193 E C 0.674 177.385 176.600 0.185 0.000 0.988 193 E CA 0.901 57.400 56.400 0.165 0.000 0.799 193 E CB 0.176 29.898 29.700 0.036 0.000 0.755 193 E HN 0.844 nan 8.360 nan 0.000 0.447 194 G N -0.773 108.081 108.800 0.090 0.000 2.541 194 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 194 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 194 G C -0.547 174.371 174.900 0.030 0.000 1.286 194 G CA -0.394 44.741 45.100 0.058 0.000 0.894 194 G HN 0.141 nan 8.290 nan 0.000 0.575 195 T N 1.710 116.270 114.554 0.009 0.000 2.853 195 T HA 0.270 4.620 4.350 0.000 0.000 0.298 195 T C 0.984 175.671 174.700 -0.022 0.000 0.978 195 T CA 0.158 62.250 62.100 -0.013 0.000 1.152 195 T CB 0.423 69.276 68.868 -0.025 0.000 0.914 195 T HN 0.655 nan 8.240 nan 0.000 0.539 196 N N 2.729 121.406 118.700 -0.038 0.000 2.520 196 N HA 0.193 4.933 4.740 0.000 0.000 0.273 196 N C -1.063 174.386 175.510 -0.103 0.000 1.155 196 N CA -0.260 52.755 53.050 -0.059 0.000 0.967 196 N CB 0.679 39.122 38.487 -0.073 0.000 1.092 196 N HN 0.227 nan 8.380 nan 0.000 0.457 197 V N 5.131 124.980 119.914 -0.109 0.000 2.444 197 V HA 0.291 4.411 4.120 0.000 0.000 0.294 197 V C 0.397 176.365 176.094 -0.211 0.000 1.022 197 V CA -0.737 61.472 62.300 -0.152 0.000 0.850 197 V CB 1.566 33.343 31.823 -0.075 0.000 0.992 197 V HN 0.702 nan 8.190 nan 0.000 0.426 198 M N 2.714 122.055 119.600 -0.432 0.000 2.233 198 M HA 0.230 4.711 4.480 0.000 0.000 0.350 198 M C 0.689 176.854 176.300 -0.226 0.000 1.176 198 M CA 0.296 55.308 55.300 -0.480 0.000 1.150 198 M CB 1.215 33.193 32.600 -1.037 0.000 1.530 198 M HN 0.631 nan 8.290 nan 0.000 0.459 199 S N 1.487 117.148 115.700 -0.064 0.000 2.443 199 S HA 0.091 4.562 4.470 0.000 0.000 0.284 199 S C 1.089 175.827 174.600 0.229 0.000 1.206 199 S CA -0.430 57.822 58.200 0.088 0.000 1.074 199 S CB 0.349 63.596 63.200 0.078 0.000 0.963 199 S HN 0.691 nan 8.310 nan 0.000 0.501 200 S N 4.552 120.475 115.700 0.372 0.000 2.368 200 S HA -0.104 4.367 4.470 0.000 0.000 0.225 200 S C 1.335 176.107 174.600 0.286 0.000 1.030 200 S CA 1.408 59.889 58.200 0.468 0.000 0.999 200 S CB -0.421 63.121 63.200 0.570 0.000 0.844 200 S HN 0.810 nan 8.310 nan 0.000 0.459 201 D N 1.736 122.320 120.400 0.306 0.000 2.116 201 D HA -0.089 4.552 4.640 0.000 0.000 0.193 201 D C 1.773 178.311 176.300 0.397 0.000 0.998 201 D CA 1.045 55.300 54.000 0.425 0.000 0.836 201 D CB -0.529 40.491 40.800 0.367 0.000 0.951 201 D HN 0.251 nan 8.370 nan 0.000 0.449 202 N N -0.156 118.711 118.700 0.278 0.000 2.188 202 N HA -0.084 4.656 4.740 0.000 0.000 0.184 202 N C 1.924 177.586 175.510 0.253 0.000 1.018 202 N CA 0.327 53.531 53.050 0.257 0.000 0.858 202 N CB -0.401 38.187 38.487 0.168 0.000 0.989 202 N HN 0.109 nan 8.380 nan 0.000 0.426 203 V N 0.557 120.598 119.914 0.212 0.000 2.358 203 V HA -0.125 3.995 4.120 0.000 0.000 0.246 203 V C 2.346 178.520 176.094 0.134 0.000 1.047 203 V CA 1.001 63.421 62.300 0.199 0.000 1.035 203 V CB -0.448 31.534 31.823 0.264 0.000 0.658 203 V HN 0.063 nan 8.190 nan 0.000 0.452 204 V N 0.413 120.326 119.914 -0.002 0.000 2.407 204 V HA -0.256 3.864 4.120 0.000 0.000 0.248 204 V C 2.696 178.800 176.094 0.018 0.000 1.055 204 V CA 1.946 64.104 62.300 -0.237 0.000 1.049 204 V CB -1.084 30.290 31.823 -0.747 0.000 0.662 204 V HN 0.560 nan 8.190 nan 0.000 0.455 205 A N -0.325 122.677 122.820 0.304 0.000 1.902 205 A HA -0.243 4.077 4.320 0.000 0.000 0.217 205 A C 2.107 179.855 177.584 0.273 0.000 1.181 205 A CA 2.006 54.303 52.037 0.433 0.000 0.623 205 A CB -0.709 18.554 19.000 0.439 0.000 0.818 205 A HN 0.542 nan 8.150 nan 0.000 0.443 206 F N 0.797 120.790 119.950 0.072 0.000 2.095 206 F HA -0.154 4.373 4.527 0.000 0.000 0.298 206 F C 1.860 177.598 175.800 -0.103 0.000 1.104 206 F CA 1.797 59.775 58.000 -0.037 0.000 1.232 206 F CB -0.317 38.668 39.000 -0.026 0.000 0.987 206 F HN 0.142 nan 8.300 nan 0.000 0.475 207 L N -1.197 119.881 121.223 -0.242 0.000 2.083 207 L HA -0.250 4.090 4.340 0.000 0.000 0.209 207 L C 2.362 179.069 176.870 -0.272 0.000 1.083 207 L CA 1.450 55.993 54.840 -0.495 0.000 0.752 207 L CB -1.060 40.685 42.059 -0.523 0.000 0.899 207 L HN 0.185 nan 8.230 nan 0.000 0.433 208 Y N -0.143 120.096 120.300 -0.102 0.000 2.242 208 Y HA -0.227 4.323 4.550 0.000 0.000 0.291 208 Y C 2.688 178.549 175.900 -0.064 0.000 1.137 208 Y CA 0.831 58.914 58.100 -0.029 0.000 1.181 208 Y CB -0.249 38.240 38.460 0.048 0.000 0.989 208 Y HN 0.149 nan 8.280 nan 0.000 0.527 209 A N 0.181 123.012 122.820 0.017 0.000 1.908 209 A HA -0.219 4.101 4.320 0.000 0.000 0.218 209 A C 2.391 179.890 177.584 -0.142 0.000 1.181 209 A CA 1.846 53.824 52.037 -0.099 0.000 0.627 209 A CB -1.231 17.645 19.000 -0.206 0.000 0.818 209 A HN 0.432 nan 8.150 nan 0.000 0.445 210 A N -0.312 122.355 122.820 -0.256 0.000 1.902 210 A HA -0.048 4.272 4.320 0.000 0.000 0.217 210 A C 2.178 179.754 177.584 -0.013 0.000 1.181 210 A CA 1.497 53.424 52.037 -0.183 0.000 0.623 210 A CB -0.604 18.205 19.000 -0.318 0.000 0.818 210 A HN 0.482 nan 8.150 nan 0.000 0.443 211 L N -0.647 120.600 121.223 0.041 0.000 2.046 211 L HA -0.192 4.149 4.340 0.000 0.000 0.208 211 L C 2.489 179.374 176.870 0.024 0.000 1.077 211 L CA 1.332 56.187 54.840 0.024 0.000 0.747 211 L CB -0.541 41.553 42.059 0.058 0.000 0.896 211 L HN 0.383 nan 8.230 nan 0.000 0.432 212 I N -0.209 120.388 120.570 0.046 0.000 2.226 212 I HA -0.332 3.838 4.170 0.000 0.000 0.245 212 I C 2.178 178.296 176.117 0.002 0.000 1.100 212 I CA 1.411 62.734 61.300 0.038 0.000 1.374 212 I CB -0.435 37.581 38.000 0.027 0.000 1.057 212 I HN 0.389 nan 8.210 nan 0.000 0.413 213 N N 0.785 119.473 118.700 -0.019 0.000 2.571 213 N HA -0.094 4.646 4.740 0.000 0.000 0.189 213 N C 1.211 176.720 175.510 -0.002 0.000 1.154 213 N CA 0.791 53.831 53.050 -0.017 0.000 0.907 213 N CB 0.186 38.658 38.487 -0.025 0.000 0.977 213 N HN 0.517 nan 8.380 nan 0.000 0.449 214 G N 0.795 109.592 108.800 -0.005 0.000 2.157 214 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 214 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 214 G C -0.426 174.466 174.900 -0.014 0.000 0.979 214 G CA -0.145 44.949 45.100 -0.010 0.000 0.650 214 G HN 0.481 nan 8.290 nan 0.000 0.529 215 E N -0.189 120.008 120.200 -0.005 0.000 2.174 215 E HA 0.571 4.921 4.350 0.000 0.000 0.282 215 E C 1.013 177.472 176.600 -0.234 0.000 0.992 215 E CA -0.466 55.944 56.400 0.016 0.000 0.803 215 E CB 0.575 30.374 29.700 0.164 0.000 1.090 215 E HN 0.589 nan 8.360 nan 0.000 0.396 216 R N 3.058 123.335 120.500 -0.372 0.000 2.527 216 R HA 0.092 4.432 4.340 0.000 0.000 0.402 216 R C 0.967 176.810 176.300 -0.762 0.000 0.933 216 R CA -0.470 55.158 56.100 -0.787 0.000 1.171 216 R CB -0.271 29.763 30.300 -0.445 0.000 1.612 216 R HN 0.675 nan 8.270 nan 0.000 0.546 217 W N 1.414 122.425 121.300 -0.482 0.000 2.468 217 W HA -0.089 4.571 4.660 0.000 0.000 0.262 217 W C 0.252 176.608 176.519 -0.271 0.000 1.241 217 W CA 0.365 57.542 57.345 -0.280 0.000 1.232 217 W CB -0.565 28.827 29.460 -0.115 0.000 1.124 217 W HN 0.156 nan 8.180 nan 0.000 0.597 218 F N 0.799 120.260 119.950 -0.815 0.000 2.797 218 F HA 0.430 4.957 4.527 0.000 0.000 0.302 218 F C 0.417 175.965 175.800 -0.421 0.000 1.130 218 F CA -0.887 56.620 58.000 -0.821 0.000 1.387 218 F CB -1.405 36.784 39.000 -1.352 0.000 1.107 218 F HN -0.345 nan 8.300 nan 0.000 0.577 219 V N 2.448 122.016 119.914 -0.576 0.000 2.432 219 V HA 0.379 4.499 4.120 0.000 0.000 0.275 219 V C 0.554 176.529 176.094 -0.199 0.000 1.043 219 V CA 0.022 62.120 62.300 -0.338 0.000 0.925 219 V CB 0.840 32.423 31.823 -0.400 0.000 0.985 219 V HN 0.541 nan 8.190 nan 0.000 0.466 220 T N 0.845 115.321 114.554 -0.129 0.000 2.708 220 T HA 0.302 4.653 4.350 0.000 0.000 0.256 220 T C 0.705 175.360 174.700 -0.076 0.000 0.946 220 T CA -0.589 61.462 62.100 -0.083 0.000 1.039 220 T CB 1.155 69.990 68.868 -0.054 0.000 1.557 220 T HN 0.390 nan 8.240 nan 0.000 0.576 221 N N 1.040 119.707 118.700 -0.056 0.000 2.280 221 N HA 0.112 4.852 4.740 0.000 0.000 0.192 221 N C 0.150 175.630 175.510 -0.050 0.000 1.109 221 N CA 0.188 53.208 53.050 -0.050 0.000 0.855 221 N CB 0.310 38.775 38.487 -0.037 0.000 0.974 221 N HN 0.797 nan 8.380 nan 0.000 0.482 222 T N -1.751 112.769 114.554 -0.056 0.000 2.929 222 T HA 0.605 4.955 4.350 0.000 0.000 0.284 222 T C 0.060 174.715 174.700 -0.074 0.000 1.014 222 T CA -0.515 61.551 62.100 -0.058 0.000 1.051 222 T CB 2.356 71.191 68.868 -0.055 0.000 1.028 222 T HN -0.244 nan 8.240 nan 0.000 0.485 223 S N 0.996 116.655 115.700 -0.068 0.000 2.661 223 S HA 0.750 5.220 4.470 0.000 0.000 0.285 223 S C -1.108 173.451 174.600 -0.069 0.000 1.138 223 S CA -1.014 57.140 58.200 -0.076 0.000 0.855 223 S CB 1.796 64.960 63.200 -0.058 0.000 1.136 223 S HN 0.963 nan 8.310 nan 0.000 0.484 224 M N 2.371 121.929 119.600 -0.071 0.000 2.378 224 M HA 0.452 4.932 4.480 0.000 0.000 0.289 224 M C -0.472 175.823 176.300 -0.009 0.000 1.136 224 M CA -0.452 54.824 55.300 -0.039 0.000 0.917 224 M CB 1.858 34.428 32.600 -0.050 0.000 1.669 224 M HN 0.827 nan 8.290 nan 0.000 0.461 225 S N 3.008 118.720 115.700 0.020 0.000 2.600 225 S HA 0.155 4.625 4.470 0.000 0.000 0.265 225 S C 0.804 175.451 174.600 0.079 0.000 1.325 225 S CA -0.688 57.533 58.200 0.036 0.000 1.002 225 S CB 1.025 64.248 63.200 0.038 0.000 0.921 225 S HN 0.855 nan 8.310 nan 0.000 0.554 226 L N 0.799 122.068 121.223 0.077 0.000 2.042 226 L HA -0.061 4.279 4.340 0.000 0.000 0.210 226 L C 2.398 179.363 176.870 0.158 0.000 1.076 226 L CA 1.918 56.832 54.840 0.123 0.000 0.749 226 L CB -1.074 41.045 42.059 0.100 0.000 0.893 226 L HN 0.765 nan 8.230 nan 0.000 0.432 227 E N -0.223 120.042 120.200 0.108 0.000 2.077 227 E HA -0.150 4.200 4.350 0.000 0.000 0.193 227 E C 2.260 178.919 176.600 0.098 0.000 0.989 227 E CA 1.465 57.922 56.400 0.095 0.000 0.800 227 E CB -0.407 29.333 29.700 0.067 0.000 0.746 227 E HN 0.572 nan 8.360 nan 0.000 0.452 228 S N 0.579 116.337 115.700 0.096 0.000 2.368 228 S HA -0.163 4.307 4.470 0.000 0.000 0.225 228 S C 1.839 176.512 174.600 0.121 0.000 1.030 228 S CA 1.040 59.294 58.200 0.090 0.000 0.999 228 S CB -0.437 62.803 63.200 0.067 0.000 0.844 228 S HN 0.348 nan 8.310 nan 0.000 0.459 229 Y N 3.115 123.446 120.300 0.053 0.000 2.181 229 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 229 Y C 1.987 177.994 175.900 0.179 0.000 1.146 229 Y CA 1.453 59.601 58.100 0.079 0.000 1.164 229 Y CB -0.476 37.984 38.460 -0.001 0.000 0.982 229 Y HN 0.160 nan 8.280 nan 0.000 0.515 230 N N -0.581 118.189 118.700 0.116 0.000 2.166 230 N HA -0.147 4.593 4.740 0.000 0.000 0.186 230 N C 1.769 177.272 175.510 -0.012 0.000 1.019 230 N CA 1.917 55.001 53.050 0.058 0.000 0.856 230 N CB -0.731 37.835 38.487 0.133 0.000 0.993 230 N HN 0.374 nan 8.380 nan 0.000 0.426 231 T N -0.266 114.300 114.554 0.020 0.000 2.746 231 T HA -0.158 4.192 4.350 0.000 0.000 0.267 231 T C 1.523 176.211 174.700 -0.020 0.000 1.039 231 T CA 1.074 63.179 62.100 0.008 0.000 1.142 231 T CB -0.367 68.522 68.868 0.036 0.000 0.866 231 T HN 0.450 nan 8.240 nan 0.000 0.444 232 W N 1.986 123.165 121.300 -0.202 0.000 2.355 232 W HA -0.062 4.598 4.660 0.000 0.000 0.309 232 W C 2.552 178.893 176.519 -0.297 0.000 1.206 232 W CA 1.242 58.442 57.345 -0.242 0.000 1.284 232 W CB -0.546 28.736 29.460 -0.297 0.000 1.145 232 W HN 0.239 nan 8.180 nan 0.000 0.502 233 A N 0.746 123.399 122.820 -0.279 0.000 1.883 233 A HA -0.263 4.057 4.320 0.000 0.000 0.217 233 A C 1.930 179.366 177.584 -0.247 0.000 1.186 233 A CA 2.190 54.027 52.037 -0.334 0.000 0.624 233 A CB -0.887 17.988 19.000 -0.209 0.000 0.822 233 A HN 0.395 nan 8.150 nan 0.000 0.444 234 K N -0.578 119.727 120.400 -0.158 0.000 2.360 234 K HA -0.079 4.241 4.320 0.000 0.000 0.201 234 K C 1.180 177.687 176.600 -0.156 0.000 1.046 234 K CA 1.479 57.702 56.287 -0.107 0.000 0.945 234 K CB -0.208 32.258 32.500 -0.057 0.000 0.750 234 K HN 0.739 nan 8.250 nan 0.000 0.464 235 T N -2.733 111.665 114.554 -0.259 0.000 3.129 235 T HA 0.193 4.544 4.350 0.000 0.000 0.267 235 T C 0.561 175.035 174.700 -0.377 0.000 1.018 235 T CA -0.481 61.467 62.100 -0.254 0.000 0.903 235 T CB 0.141 68.887 68.868 -0.202 0.000 1.067 235 T HN -0.026 nan 8.240 nan 0.000 0.549 236 N N 0.990 119.388 118.700 -0.504 0.000 2.387 236 N HA 0.157 4.897 4.740 0.000 0.000 0.259 236 N C -0.562 174.824 175.510 -0.206 0.000 1.369 236 N CA -0.039 52.693 53.050 -0.530 0.000 0.867 236 N CB 1.165 38.879 38.487 -1.288 0.000 1.341 236 N HN 0.215 nan 8.380 nan 0.000 0.495 237 S N 0.415 116.032 115.700 -0.137 0.000 3.749 237 S HA -0.186 4.284 4.470 0.000 0.000 0.348 237 S C -0.466 174.086 174.600 -0.081 0.000 1.045 237 S CA 0.715 58.865 58.200 -0.084 0.000 1.051 237 S CB -1.568 61.569 63.200 -0.105 0.000 0.898 237 S HN 0.363 nan 8.310 nan 0.000 0.472 238 F N 0.854 120.720 119.950 -0.140 0.000 2.577 238 F HA 0.572 5.100 4.527 0.000 0.000 0.318 238 F C 0.956 176.761 175.800 0.008 0.000 1.065 238 F CA -0.375 57.619 58.000 -0.010 0.000 0.929 238 F CB 1.371 40.428 39.000 0.095 0.000 1.237 238 F HN 0.109 nan 8.300 nan 0.000 0.468 239 T N -1.447 113.255 114.554 0.246 0.000 2.882 239 T HA 0.346 4.696 4.350 0.000 0.000 0.287 239 T C -0.102 174.754 174.700 0.261 0.000 1.014 239 T CA -0.904 61.308 62.100 0.187 0.000 1.049 239 T CB 0.727 69.690 68.868 0.158 0.000 1.001 239 T HN 0.528 nan 8.240 nan 0.000 0.525 240 E N 0.204 120.521 120.200 0.195 0.000 2.404 240 E HA 0.207 4.557 4.350 0.000 0.000 0.261 240 E C -0.311 176.458 176.600 0.282 0.000 1.074 240 E CA -0.652 55.883 56.400 0.225 0.000 0.917 240 E CB 0.558 30.349 29.700 0.152 0.000 0.965 240 E HN 0.426 nan 8.360 nan 0.000 0.433 241 L N 2.299 123.726 121.223 0.340 0.000 2.416 241 L HA -0.055 4.285 4.340 0.000 0.000 0.272 241 L C 1.391 178.401 176.870 0.234 0.000 1.161 241 L CA 0.671 55.687 54.840 0.293 0.000 0.845 241 L CB 1.123 43.324 42.059 0.236 0.000 1.119 241 L HN 0.651 nan 8.230 nan 0.000 0.464 242 S N 1.671 117.506 115.700 0.226 0.000 2.368 242 S HA 0.007 4.478 4.470 0.000 0.000 0.224 242 S C 0.763 175.449 174.600 0.143 0.000 1.029 242 S CA 0.677 58.971 58.200 0.157 0.000 0.988 242 S CB -0.275 62.996 63.200 0.119 0.000 0.838 242 S HN 0.807 nan 8.310 nan 0.000 0.462 243 S N -0.956 114.854 115.700 0.183 0.000 2.633 243 S HA 0.379 4.849 4.470 0.000 0.000 0.271 243 S C 0.317 175.060 174.600 0.240 0.000 1.112 243 S CA 0.022 58.315 58.200 0.155 0.000 0.828 243 S CB 0.718 63.971 63.200 0.087 0.000 1.086 243 S HN 0.541 nan 8.310 nan 0.000 0.461 244 T N -0.608 114.069 114.554 0.204 0.000 3.081 244 T HA 0.167 4.517 4.350 0.000 0.000 0.255 244 T C 0.770 175.614 174.700 0.240 0.000 1.113 244 T CA 1.013 63.281 62.100 0.280 0.000 1.082 244 T CB -0.390 68.574 68.868 0.161 0.000 0.939 244 T HN 0.506 nan 8.240 nan 0.000 0.506 245 D N 2.177 122.646 120.400 0.114 0.000 2.178 245 D HA 0.083 4.723 4.640 0.000 0.000 0.202 245 D C 2.306 178.579 176.300 -0.046 0.000 0.974 245 D CA 1.205 55.226 54.000 0.036 0.000 0.841 245 D CB -0.471 40.336 40.800 0.011 0.000 0.953 245 D HN 0.589 nan 8.370 nan 0.000 0.478 246 A N -0.170 122.564 122.820 -0.145 0.000 2.125 246 A HA -0.123 4.197 4.320 0.000 0.000 0.219 246 A C 1.380 178.578 177.584 -0.644 0.000 1.156 246 A CA 0.838 52.624 52.037 -0.418 0.000 0.671 246 A CB -0.657 17.991 19.000 -0.586 0.000 0.794 246 A HN 0.202 nan 8.150 nan 0.000 0.459 247 F N -1.762 118.180 119.950 -0.015 0.000 2.678 247 F HA 0.197 4.724 4.527 0.000 0.000 0.305 247 F C 2.221 177.918 175.800 -0.173 0.000 1.090 247 F CA 0.375 58.321 58.000 -0.090 0.000 1.272 247 F CB -0.098 38.903 39.000 0.002 0.000 1.060 247 F HN 0.136 nan 8.300 nan 0.000 0.576 248 S N 0.958 116.653 115.700 -0.008 0.000 2.387 248 S HA -0.239 4.231 4.470 0.000 0.000 0.230 248 S C 2.324 176.868 174.600 -0.093 0.000 1.035 248 S CA 1.574 59.754 58.200 -0.033 0.000 1.014 248 S CB -0.248 62.937 63.200 -0.025 0.000 0.836 248 S HN 0.453 nan 8.310 nan 0.000 0.466 249 M N 0.509 120.039 119.600 -0.115 0.000 2.175 249 M HA -0.012 4.468 4.480 0.000 0.000 0.264 249 M C 1.722 177.912 176.300 -0.184 0.000 1.063 249 M CA 1.490 56.705 55.300 -0.142 0.000 1.119 249 M CB -0.683 31.837 32.600 -0.133 0.000 1.377 249 M HN 0.380 nan 8.290 nan 0.000 0.415 250 L N 0.303 121.379 121.223 -0.244 0.000 2.109 250 L HA -0.063 4.277 4.340 0.000 0.000 0.207 250 L C 2.809 179.366 176.870 -0.522 0.000 1.086 250 L CA 0.964 55.563 54.840 -0.400 0.000 0.760 250 L CB -1.037 40.611 42.059 -0.686 0.000 0.910 250 L HN 0.330 nan 8.230 nan 0.000 0.437 251 A N 0.271 122.803 122.820 -0.481 0.000 1.902 251 A HA -0.162 4.158 4.320 0.000 0.000 0.217 251 A C 2.554 180.113 177.584 -0.041 0.000 1.181 251 A CA 1.736 53.699 52.037 -0.124 0.000 0.623 251 A CB -0.704 18.310 19.000 0.023 0.000 0.818 251 A HN 0.378 nan 8.150 nan 0.000 0.443 252 A N -0.299 122.472 122.820 -0.082 0.000 1.877 252 A HA -0.170 4.150 4.320 0.000 0.000 0.216 252 A C 2.106 179.653 177.584 -0.062 0.000 1.186 252 A CA 2.103 54.101 52.037 -0.064 0.000 0.620 252 A CB -0.435 18.514 19.000 -0.084 0.000 0.822 252 A HN 0.480 nan 8.150 nan 0.000 0.443 253 K N -0.691 119.655 120.400 -0.089 0.000 2.057 253 K HA -0.103 4.217 4.320 0.000 0.000 0.207 253 K C 2.092 178.700 176.600 0.013 0.000 1.049 253 K CA 1.922 58.174 56.287 -0.059 0.000 0.931 253 K CB -0.228 32.234 32.500 -0.063 0.000 0.714 253 K HN 0.719 nan 8.250 nan 0.000 0.440 254 T N -4.011 110.573 114.554 0.051 0.000 3.065 254 T HA 0.182 4.532 4.350 0.000 0.000 0.252 254 T C 1.406 176.144 174.700 0.062 0.000 1.099 254 T CA 0.389 62.544 62.100 0.091 0.000 1.063 254 T CB 0.445 69.436 68.868 0.205 0.000 0.948 254 T HN 0.288 nan 8.240 nan 0.000 0.506 255 G N 1.288 110.118 108.800 0.050 0.000 2.155 255 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 255 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 255 G C -0.183 174.743 174.900 0.044 0.000 0.983 255 G CA 0.026 45.144 45.100 0.030 0.000 0.676 255 G HN 0.637 nan 8.290 nan 0.000 0.528 256 Q N 0.741 120.606 119.800 0.108 0.000 2.316 256 Q HA 0.571 4.911 4.340 0.000 0.000 0.264 256 Q C 0.561 176.651 176.000 0.149 0.000 0.987 256 Q CA 0.150 56.005 55.803 0.086 0.000 0.852 256 Q CB 1.765 30.523 28.738 0.034 0.000 1.287 256 Q HN 0.719 nan 8.270 nan 0.000 0.448 257 S N 0.123 115.860 115.700 0.062 0.000 2.585 257 S HA 0.162 4.632 4.470 0.000 0.000 0.273 257 S C 1.318 175.961 174.600 0.071 0.000 1.339 257 S CA -0.648 57.596 58.200 0.073 0.000 1.028 257 S CB 0.763 63.973 63.200 0.017 0.000 0.906 257 S HN 0.378 nan 8.310 nan 0.000 0.528 258 V N 2.078 122.059 119.914 0.111 0.000 2.392 258 V HA -0.163 3.957 4.120 0.000 0.000 0.249 258 V C 2.512 178.526 176.094 -0.132 0.000 1.059 258 V CA 2.311 64.618 62.300 0.011 0.000 1.051 258 V CB -1.325 30.521 31.823 0.040 0.000 0.658 258 V HN 0.881 nan 8.190 nan 0.000 0.455 259 E N -0.247 119.905 120.200 -0.080 0.000 2.153 259 E HA -0.160 4.190 4.350 0.000 0.000 0.194 259 E C 2.255 178.776 176.600 -0.132 0.000 0.988 259 E CA 0.734 57.074 56.400 -0.101 0.000 0.811 259 E CB -0.218 29.453 29.700 -0.049 0.000 0.746 259 E HN 0.376 nan 8.360 nan 0.000 0.466 260 K N 0.172 120.498 120.400 -0.124 0.000 2.057 260 K HA -0.026 4.294 4.320 0.000 0.000 0.206 260 K C 2.018 178.498 176.600 -0.199 0.000 1.050 260 K CA 0.833 57.035 56.287 -0.141 0.000 0.935 260 K CB -0.260 32.165 32.500 -0.126 0.000 0.715 260 K HN 0.242 nan 8.250 nan 0.000 0.439 261 L N 0.706 121.767 121.223 -0.269 0.000 2.156 261 L HA -0.091 4.249 4.340 0.000 0.000 0.208 261 L C 2.396 179.038 176.870 -0.380 0.000 1.095 261 L CA 0.679 55.312 54.840 -0.344 0.000 0.770 261 L CB -0.551 41.199 42.059 -0.516 0.000 0.914 261 L HN 0.102 nan 8.230 nan 0.000 0.439 262 L N -0.008 120.964 121.223 -0.419 0.000 2.042 262 L HA -0.267 4.073 4.340 0.000 0.000 0.210 262 L C 2.185 178.844 176.870 -0.351 0.000 1.076 262 L CA 1.728 56.234 54.840 -0.557 0.000 0.749 262 L CB -0.625 41.111 42.059 -0.539 0.000 0.893 262 L HN 0.312 nan 8.230 nan 0.000 0.432 263 D N -0.441 119.805 120.400 -0.257 0.000 2.117 263 D HA -0.159 4.481 4.640 0.000 0.000 0.197 263 D C 2.228 178.381 176.300 -0.244 0.000 0.987 263 D CA 1.242 55.104 54.000 -0.229 0.000 0.829 263 D CB 0.221 40.923 40.800 -0.162 0.000 0.961 263 D HN 0.091 nan 8.370 nan 0.000 0.460 264 S N -0.440 115.126 115.700 -0.223 0.000 2.370 264 S HA -0.157 4.313 4.470 0.000 0.000 0.226 264 S C 2.024 176.485 174.600 -0.233 0.000 1.033 264 S CA 0.762 58.844 58.200 -0.196 0.000 1.011 264 S CB -0.293 62.806 63.200 -0.167 0.000 0.852 264 S HN 0.349 nan 8.310 nan 0.000 0.457 265 I N 0.918 121.315 120.570 -0.290 0.000 2.226 265 I HA -0.157 4.013 4.170 0.000 0.000 0.245 265 I C 2.166 178.069 176.117 -0.357 0.000 1.100 265 I CA 0.886 62.026 61.300 -0.266 0.000 1.374 265 I CB -0.427 37.407 38.000 -0.277 0.000 1.057 265 I HN 0.153 nan 8.210 nan 0.000 0.413 266 V N 0.858 120.413 119.914 -0.599 0.000 2.295 266 V HA -0.285 3.835 4.120 0.000 0.000 0.246 266 V C 2.529 178.437 176.094 -0.310 0.000 1.049 266 V CA 1.939 63.737 62.300 -0.837 0.000 1.024 266 V CB -0.708 30.526 31.823 -0.983 0.000 0.648 266 V HN 0.387 nan 8.190 nan 0.000 0.447 267 R N -0.513 119.869 120.500 -0.196 0.000 2.090 267 R HA 0.046 4.386 4.340 0.000 0.000 0.228 267 R C 2.164 178.498 176.300 0.055 0.000 1.110 267 R CA 1.033 57.104 56.100 -0.048 0.000 0.973 267 R CB -0.257 30.020 30.300 -0.038 0.000 0.869 267 R HN 0.411 nan 8.270 nan 0.000 0.440 268 L N 0.685 121.938 121.223 0.049 0.000 2.395 268 L HA -0.040 4.300 4.340 0.000 0.000 0.218 268 L C 1.897 178.960 176.870 0.322 0.000 1.130 268 L CA 0.468 55.431 54.840 0.205 0.000 0.826 268 L CB -0.347 41.765 42.059 0.089 0.000 0.941 268 L HN 0.191 nan 8.230 nan 0.000 0.451 269 N N 1.653 120.496 118.700 0.239 0.000 2.244 269 N HA -0.201 4.539 4.740 0.000 0.000 0.183 269 N C 1.532 177.206 175.510 0.273 0.000 1.016 269 N CA 1.038 54.283 53.050 0.325 0.000 0.866 269 N CB 0.041 38.784 38.487 0.427 0.000 0.980 269 N HN 0.342 nan 8.380 nan 0.000 0.430 270 K N -0.766 119.774 120.400 0.233 0.000 2.551 270 K HA 0.302 4.622 4.320 0.000 0.000 0.204 270 K C -0.094 176.616 176.600 0.183 0.000 1.033 270 K CA 0.181 56.581 56.287 0.189 0.000 1.187 270 K CB -0.352 32.245 32.500 0.163 0.000 0.900 270 K HN 0.127 nan 8.250 nan 0.000 0.499 271 G N 0.874 109.816 108.800 0.237 0.000 2.697 271 G HA2 -0.125 3.835 3.960 0.000 0.000 0.684 271 G HA3 -0.125 3.835 3.960 0.000 0.000 0.684 271 G C -0.575 174.601 174.900 0.460 0.000 1.274 271 G CA -0.930 44.321 45.100 0.253 0.000 0.806 271 G HN 0.044 nan 8.290 nan 0.000 0.644 272 F N 1.747 121.808 119.950 0.184 0.000 2.797 272 F HA 0.307 4.834 4.527 0.000 0.000 0.302 272 F C 2.334 178.193 175.800 0.099 0.000 1.130 272 F CA 0.581 58.738 58.000 0.263 0.000 1.387 272 F CB -0.086 39.088 39.000 0.290 0.000 1.107 272 F HN 1.740 nan 8.300 nan 0.000 0.577 273 G N 0.591 109.537 108.800 0.242 0.000 2.296 273 G HA2 -0.113 3.847 3.960 0.000 0.000 0.282 273 G HA3 -0.113 3.847 3.960 0.000 0.000 0.282 273 G C 1.388 176.312 174.900 0.039 0.000 1.014 273 G CA 0.539 45.702 45.100 0.105 0.000 0.812 273 G HN 1.124 nan 8.290 nan 0.000 0.508 274 G N -1.936 106.910 108.800 0.077 0.000 2.232 274 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 274 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 274 G C 0.689 175.585 174.900 -0.007 0.000 0.996 274 G CA 0.750 45.865 45.100 0.026 0.000 0.626 274 G HN 0.889 nan 8.290 nan 0.000 0.509 275 R N 0.670 121.115 120.500 -0.092 0.000 2.574 275 R HA 0.624 4.964 4.340 0.000 0.000 0.266 275 R C 0.534 176.962 176.300 0.213 0.000 1.157 275 R CA 0.627 56.585 56.100 -0.237 0.000 1.187 275 R CB 0.446 30.075 30.300 -1.119 0.000 1.179 275 R HN 0.518 nan 8.270 nan 0.000 0.600 276 T N -2.331 112.392 114.554 0.281 0.000 2.896 276 T HA 0.643 4.993 4.350 0.000 0.000 0.297 276 T C -0.244 174.841 174.700 0.642 0.000 1.108 276 T CA -0.831 61.604 62.100 0.559 0.000 1.004 276 T CB 1.279 70.352 68.868 0.342 0.000 1.159 276 T HN 0.387 nan 8.240 nan 0.000 0.499 277 I N 2.435 123.423 120.570 0.697 0.000 2.447 277 I HA 0.345 4.515 4.170 0.000 0.000 0.287 277 I C 0.117 176.539 176.117 0.509 0.000 1.023 277 I CA -1.102 60.479 61.300 0.467 0.000 1.083 277 I CB 1.632 39.740 38.000 0.180 0.000 1.245 277 I HN 0.791 nan 8.210 nan 0.000 0.434 278 L N 5.684 127.076 121.223 0.282 0.000 3.737 278 L HA -0.367 3.973 4.340 0.000 0.000 0.418 278 L C 0.945 177.980 176.870 0.276 0.000 1.216 278 L CA 0.683 55.673 54.840 0.251 0.000 0.915 278 L CB -1.673 40.539 42.059 0.256 0.000 1.834 278 L HN 1.012 nan 8.230 nan 0.000 0.943 279 S N -4.404 111.438 115.700 0.237 0.000 2.427 279 S HA -0.241 4.229 4.470 0.000 0.000 0.253 279 S C 0.330 175.011 174.600 0.134 0.000 1.246 279 S CA 1.503 59.773 58.200 0.117 0.000 1.421 279 S CB -1.000 62.180 63.200 -0.033 0.000 1.769 279 S HN 0.530 nan 8.310 nan 0.000 0.620 280 Y N 1.020 121.495 120.300 0.293 0.000 2.301 280 Y HA 0.510 5.060 4.550 0.000 0.000 0.328 280 Y C 1.722 177.767 175.900 0.243 0.000 1.242 280 Y CA 0.493 58.732 58.100 0.232 0.000 1.323 280 Y CB 0.497 39.096 38.460 0.231 0.000 1.266 280 Y HN 0.158 nan 8.280 nan 0.000 0.527 281 G N 0.059 108.970 108.800 0.184 0.000 3.088 281 G HA2 0.279 4.239 3.960 0.000 0.000 0.217 281 G HA3 0.279 4.239 3.960 0.000 0.000 0.217 281 G C -0.240 174.239 174.900 -0.701 0.000 1.159 281 G CA 0.466 45.535 45.100 -0.051 0.000 0.760 281 G HN 0.565 nan 8.290 nan 0.000 0.550 282 S N -1.070 114.146 115.700 -0.807 0.000 2.615 282 S HA 0.566 5.036 4.470 0.000 0.000 0.269 282 S C -0.619 173.715 174.600 -0.444 0.000 1.161 282 S CA -0.922 56.632 58.200 -1.076 0.000 0.817 282 S CB 0.963 63.896 63.200 -0.444 0.000 1.131 282 S HN 0.035 nan 8.310 nan 0.000 0.467 283 L N 0.889 122.057 121.223 -0.092 0.000 2.559 283 L HA 0.221 4.561 4.340 0.000 0.000 0.282 283 L C 0.323 176.975 176.870 -0.365 0.000 1.232 283 L CA -0.322 54.530 54.840 0.020 0.000 0.885 283 L CB 0.060 42.239 42.059 0.200 0.000 1.131 283 L HN 0.832 nan 8.230 nan 0.000 0.498 284 C N 4.131 122.906 119.300 -0.875 0.000 2.298 284 C HA 0.362 4.823 4.460 0.000 0.000 0.323 284 C C 0.653 175.314 174.990 -0.549 0.000 1.284 284 C CA -0.620 57.791 59.018 -1.011 0.000 1.577 284 C CB 0.319 26.914 27.740 -1.907 0.000 2.249 284 C HN 0.932 nan 8.230 nan 0.000 0.497 285 D N 3.255 123.478 120.400 -0.294 0.000 2.538 285 D HA 0.044 4.684 4.640 0.000 0.000 0.231 285 D C 0.786 177.026 176.300 -0.099 0.000 1.229 285 D CA 0.035 53.967 54.000 -0.114 0.000 0.828 285 D CB -0.026 40.721 40.800 -0.088 0.000 1.035 285 D HN 0.729 nan 8.370 nan 0.000 0.495 286 E N -0.106 119.987 120.200 -0.179 0.000 2.435 286 E HA 0.051 4.401 4.350 0.000 0.000 0.195 286 E C -0.267 176.079 176.600 -0.423 0.000 1.029 286 E CA 0.318 56.526 56.400 -0.321 0.000 0.865 286 E CB 0.221 29.623 29.700 -0.495 0.000 0.833 286 E HN 0.330 nan 8.360 nan 0.000 0.510 287 F N 1.137 121.091 119.950 0.005 0.000 2.482 287 F HA 0.168 4.695 4.527 0.000 0.000 0.331 287 F C 0.986 176.840 175.800 0.090 0.000 1.115 287 F CA -1.056 56.981 58.000 0.063 0.000 0.955 287 F CB 1.380 40.450 39.000 0.117 0.000 1.136 287 F HN -0.286 nan 8.300 nan 0.000 0.452 288 T N -0.081 114.612 114.554 0.232 0.000 2.849 288 T HA 0.276 4.626 4.350 0.000 0.000 0.284 288 T C -2.069 172.757 174.700 0.209 0.000 1.004 288 T CA -1.778 60.434 62.100 0.187 0.000 1.021 288 T CB 1.455 70.391 68.868 0.112 0.000 1.013 288 T HN 0.269 nan 8.240 nan 0.000 0.527 289 P HA -0.059 nan 4.420 nan 0.000 0.216 289 P C 1.607 178.947 177.300 0.068 0.000 1.150 289 P CA 1.166 64.336 63.100 0.117 0.000 0.837 289 P CB -0.228 31.404 31.700 -0.113 0.000 0.786 290 T N -0.759 113.823 114.554 0.048 0.000 2.737 290 T HA -0.173 4.177 4.350 0.000 0.000 0.265 290 T C 1.719 176.465 174.700 0.076 0.000 1.038 290 T CA 1.284 63.410 62.100 0.043 0.000 1.144 290 T CB -0.687 68.199 68.868 0.031 0.000 0.866 290 T HN 0.279 nan 8.240 nan 0.000 0.434 291 E N 0.311 120.578 120.200 0.111 0.000 2.058 291 E HA -0.146 4.204 4.350 0.000 0.000 0.194 291 E C 2.255 178.939 176.600 0.140 0.000 0.997 291 E CA 1.209 57.698 56.400 0.148 0.000 0.801 291 E CB -0.103 29.726 29.700 0.216 0.000 0.746 291 E HN 0.230 nan 8.360 nan 0.000 0.450 292 V N 1.057 121.059 119.914 0.146 0.000 2.295 292 V HA -0.277 3.844 4.120 0.000 0.000 0.246 292 V C 2.315 178.423 176.094 0.023 0.000 1.049 292 V CA 1.719 64.061 62.300 0.070 0.000 1.024 292 V CB -0.406 31.483 31.823 0.110 0.000 0.648 292 V HN 0.317 nan 8.190 nan 0.000 0.447 293 I N -0.617 119.994 120.570 0.068 0.000 2.142 293 I HA -0.259 3.911 4.170 0.000 0.000 0.240 293 I C 2.801 178.965 176.117 0.079 0.000 1.078 293 I CA 1.697 63.059 61.300 0.103 0.000 1.343 293 I CB -0.479 37.579 38.000 0.096 0.000 1.046 293 I HN 0.199 nan 8.210 nan 0.000 0.405 294 R N 0.346 120.883 120.500 0.061 0.000 2.097 294 R HA -0.284 4.056 4.340 0.000 0.000 0.236 294 R C 2.340 178.645 176.300 0.009 0.000 1.135 294 R CA 2.139 58.269 56.100 0.050 0.000 0.934 294 R CB -0.617 29.713 30.300 0.052 0.000 0.846 294 R HN 0.433 nan 8.270 nan 0.000 0.431 295 Q N -0.185 119.612 119.800 -0.006 0.000 2.297 295 Q HA -0.142 4.199 4.340 0.000 0.000 0.208 295 Q C 1.761 177.667 176.000 -0.157 0.000 0.981 295 Q CA 1.227 57.003 55.803 -0.045 0.000 0.876 295 Q CB 0.240 28.973 28.738 -0.007 0.000 0.921 295 Q HN 0.271 nan 8.270 nan 0.000 0.446 296 M N -1.181 118.241 119.600 -0.296 0.000 2.466 296 M HA 0.104 4.584 4.480 0.000 0.000 0.265 296 M C 0.052 175.819 176.300 -0.887 0.000 1.122 296 M CA 0.882 55.766 55.300 -0.693 0.000 1.157 296 M CB 0.168 32.165 32.600 -1.006 0.000 1.352 296 M HN 0.056 nan 8.290 nan 0.000 0.464 297 Y N -1.195 119.106 120.300 0.003 0.000 3.048 297 Y HA 0.622 5.172 4.550 0.000 0.000 0.305 297 Y C 1.401 177.303 175.900 0.003 0.000 1.538 297 Y CA -1.224 56.875 58.100 -0.001 0.000 1.082 297 Y CB -0.424 38.031 38.460 -0.010 0.000 1.388 297 Y HN 0.074 nan 8.280 nan 0.000 0.557 298 G N 0.424 109.344 108.800 0.201 0.000 2.268 298 G HA2 0.258 4.218 3.960 0.000 0.000 0.330 298 G HA3 0.258 4.218 3.960 0.000 0.000 0.330 298 G C 0.080 175.026 174.900 0.077 0.000 1.413 298 G CA 0.208 45.368 45.100 0.101 0.000 1.094 298 G HN 0.614 nan 8.290 nan 0.000 0.581 299 V N 0.000 119.945 119.914 0.051 0.000 2.409 299 V HA 0.000 4.120 4.120 0.000 0.000 0.244 299 V CA 0.000 62.324 62.300 0.040 0.000 1.235 299 V CB 0.000 31.840 31.823 0.029 0.000 1.184 299 V HN 0.000 nan 8.190 nan 0.000 0.556