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 3ggh_1_B DATA FIRST_RESID 1 DATA SEQUENCE WMTGHHHHXX XXKWEWKVGT GLNGFGSVLN DLTNGGTKLT ITVTGNKPIL DATA SEQUENCE LGRTKEAFAX XXXXXXXGIP HIAFTDYEGA SVELRNPDGE TEKGLAYFVL DATA SEQUENCE PMKNAEGTKV GSVKVNASYA GALGRGGVTS ADGELMSLFA EGSHAIFYGG DATA SEQUENCE LPTNVKNSEL KGGSAAAART ELFGSLSKND ILGQIQRVNA NITSLVNVPG DATA SEQUENCE SFNENMAXXD GSVVSVAYAL GIANGQTIEA TFNQAVTTST QWSAPLNVAI DATA SEQUENCE TYYDXXQMTG DFNGSVDIGG SITA 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.589 176.519 0.117 0.000 1.175 1 W CA 0.000 57.396 57.345 0.085 0.000 1.226 1 W CB 0.000 29.485 29.460 0.042 0.000 1.126 2 M N 1.546 121.372 119.600 0.377 0.000 2.578 2 M HA 0.815 5.294 4.480 -0.001 0.000 0.321 2 M C 0.324 176.853 176.300 0.381 0.000 1.182 2 M CA -0.697 54.835 55.300 0.387 0.000 0.965 2 M CB 1.711 34.637 32.600 0.543 0.000 1.694 2 M HN 0.346 nan 8.290 nan 0.000 0.461 3 T N -1.322 113.459 114.554 0.379 0.000 2.950 3 T HA 0.885 5.234 4.350 -0.001 0.000 0.288 3 T C 0.431 175.444 174.700 0.522 0.000 1.035 3 T CA -0.257 62.079 62.100 0.393 0.000 1.028 3 T CB 1.779 70.799 68.868 0.255 0.000 1.109 3 T HN 0.965 nan 8.240 nan 0.000 0.514 4 G N -0.489 108.657 108.800 0.576 0.000 2.641 4 G HA2 0.467 4.426 3.960 -0.001 0.000 0.239 4 G HA3 0.467 4.426 3.960 -0.001 0.000 0.239 4 G C -1.106 174.036 174.900 0.404 0.000 1.402 4 G CA -0.749 44.692 45.100 0.569 0.000 1.046 4 G HN 1.040 nan 8.290 nan 0.000 0.565 5 H N -1.463 117.773 119.070 0.277 0.000 2.488 5 H HA 0.540 5.096 4.556 -0.001 0.000 0.322 5 H C -0.965 174.522 175.328 0.266 0.000 1.078 5 H CA -0.585 55.592 56.048 0.215 0.000 1.260 5 H CB 0.943 30.787 29.762 0.137 0.000 1.425 5 H HN 0.536 nan 8.280 nan 0.000 0.471 6 H N 3.499 122.334 119.070 -0.391 0.000 2.481 6 H HA 0.208 4.764 4.556 -0.001 0.000 0.333 6 H C 0.274 175.361 175.328 -0.401 0.000 1.066 6 H CA -0.524 55.355 56.048 -0.283 0.000 1.209 6 H CB 0.569 30.221 29.762 -0.182 0.000 1.445 6 H HN 0.799 nan 8.280 nan 0.000 0.488 7 H N 3.368 121.817 119.070 -1.036 0.000 2.457 7 H HA -0.033 4.522 4.556 -0.001 0.000 0.297 7 H C 0.312 174.900 175.328 -1.234 0.000 1.092 7 H CA 1.422 56.853 56.048 -1.029 0.000 1.309 7 H CB 0.006 29.176 29.762 -0.986 0.000 1.382 7 H HN 0.597 nan 8.280 nan 0.000 0.535 14 W N 0.688 121.937 121.300 -0.086 0.000 2.647 14 W HA 0.748 5.408 4.660 -0.001 0.000 0.353 14 W C 0.328 176.827 176.519 -0.034 0.000 1.080 14 W CA -0.336 56.992 57.345 -0.029 0.000 1.208 14 W CB 2.028 31.650 29.460 0.271 0.000 1.396 14 W HN 0.739 nan 8.180 nan 0.000 0.573 15 E N 0.680 120.892 120.200 0.020 0.000 2.292 15 E HA 0.350 4.699 4.350 -0.001 0.000 0.272 15 E C -1.688 174.865 176.600 -0.078 0.000 0.881 15 E CA -0.791 55.638 56.400 0.048 0.000 0.754 15 E CB 1.935 31.605 29.700 -0.050 0.000 1.201 15 E HN 0.349 nan 8.360 nan 0.000 0.425 16 W N 1.875 123.257 121.300 0.136 0.000 2.864 16 W HA 0.491 5.151 4.660 -0.000 0.000 0.343 16 W C -0.448 176.004 176.519 -0.113 0.000 1.109 16 W CA -0.669 56.628 57.345 -0.079 0.000 1.192 16 W CB 1.688 30.634 29.460 -0.857 0.000 1.426 16 W HN 0.165 nan 8.180 nan 0.000 0.529 17 K N 1.912 122.296 120.400 -0.027 0.000 2.507 17 K HA 0.578 4.897 4.320 -0.001 0.000 0.251 17 K C -1.192 175.381 176.600 -0.044 0.000 0.943 17 K CA -0.681 55.444 56.287 -0.270 0.000 0.794 17 K CB 1.718 33.585 32.500 -1.056 0.000 1.188 17 K HN 0.429 nan 8.250 nan 0.000 0.428 18 V N 0.798 120.746 119.914 0.056 0.000 2.617 18 V HA 0.741 4.861 4.120 -0.001 0.000 0.298 18 V C 0.525 176.633 176.094 0.023 0.000 1.048 18 V CA -0.552 61.800 62.300 0.087 0.000 0.964 18 V CB 1.307 33.213 31.823 0.139 0.000 1.004 18 V HN 0.791 nan 8.190 nan 0.000 0.466 19 G N 2.515 111.337 108.800 0.037 0.000 2.572 19 G HA2 0.584 4.543 3.960 -0.001 0.000 0.261 19 G HA3 0.584 4.543 3.960 -0.001 0.000 0.261 19 G C 0.050 174.961 174.900 0.018 0.000 1.197 19 G CA 0.348 45.463 45.100 0.025 0.000 0.870 19 G HN 1.427 nan 8.290 nan 0.000 0.548 20 T N -3.691 110.866 114.554 0.005 0.000 2.693 20 T HA 0.586 4.935 4.350 -0.001 0.000 0.278 20 T C 1.080 175.761 174.700 -0.032 0.000 0.994 20 T CA 0.336 62.426 62.100 -0.018 0.000 1.033 20 T CB 1.276 70.129 68.868 -0.025 0.000 1.342 20 T HN 2.160 nan 8.240 nan 0.000 0.538 21 G N 0.037 108.789 108.800 -0.079 0.000 2.203 21 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.263 21 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.263 21 G C 0.408 175.188 174.900 -0.201 0.000 1.012 21 G CA 0.622 45.644 45.100 -0.130 0.000 0.749 21 G HN 0.883 nan 8.290 nan 0.000 0.512 22 L N 0.137 121.259 121.223 -0.168 0.000 2.818 22 L HA 0.259 4.598 4.340 -0.001 0.000 0.243 22 L C 1.602 178.246 176.870 -0.376 0.000 1.185 22 L CA 0.451 55.197 54.840 -0.157 0.000 0.988 22 L CB -0.005 42.127 42.059 0.123 0.000 1.292 22 L HN 0.406 nan 8.230 nan 0.000 0.519 23 N N -0.808 117.601 118.700 -0.485 0.000 2.159 23 N HA 0.057 4.796 4.740 -0.001 0.000 0.217 23 N C 0.892 176.123 175.510 -0.466 0.000 1.223 23 N CA 0.345 53.147 53.050 -0.414 0.000 0.896 23 N CB 0.747 39.082 38.487 -0.253 0.000 1.064 23 N HN 0.049 nan 8.380 nan 0.000 0.518 24 G N 0.064 108.501 108.800 -0.606 0.000 3.993 24 G HA2 0.285 4.244 3.960 -0.001 0.000 0.294 24 G HA3 0.285 4.244 3.960 -0.001 0.000 0.294 24 G C -0.689 174.023 174.900 -0.313 0.000 1.043 24 G CA -0.436 44.430 45.100 -0.390 0.000 0.839 24 G HN 0.030 nan 8.290 nan 0.000 0.516 25 F N 1.227 121.138 119.950 -0.065 0.000 2.553 25 F HA 0.453 4.979 4.527 -0.002 0.000 0.356 25 F C 1.142 176.981 175.800 0.066 0.000 1.142 25 F CA -0.142 57.879 58.000 0.035 0.000 1.322 25 F CB 0.928 40.004 39.000 0.127 0.000 1.126 25 F HN 0.065 nan 8.300 nan 0.000 0.599 26 G N 0.897 109.864 108.800 0.278 0.000 2.530 26 G HA2 0.591 4.551 3.960 -0.001 0.000 0.316 26 G HA3 0.591 4.551 3.960 -0.001 0.000 0.316 26 G C -1.299 173.716 174.900 0.191 0.000 1.298 26 G CA -0.522 44.692 45.100 0.191 0.000 0.948 26 G HN 0.621 nan 8.290 nan 0.000 0.486 27 S N -0.952 114.857 115.700 0.181 0.000 2.651 27 S HA 0.786 5.255 4.470 -0.001 0.000 0.279 27 S C -0.243 174.409 174.600 0.087 0.000 1.148 27 S CA -0.603 57.680 58.200 0.139 0.000 0.837 27 S CB 1.928 65.231 63.200 0.170 0.000 1.138 27 S HN 1.335 nan 8.310 nan 0.000 0.478 28 V N -0.148 119.795 119.914 0.048 0.000 3.046 28 V HA 0.588 4.707 4.120 -0.001 0.000 0.316 28 V C 0.846 176.936 176.094 -0.007 0.000 1.104 28 V CA -0.931 61.382 62.300 0.020 0.000 1.006 28 V CB 0.784 32.617 31.823 0.015 0.000 1.058 28 V HN 0.876 nan 8.190 nan 0.000 0.440 29 L N 0.383 121.591 121.223 -0.026 0.000 2.127 29 L HA -0.127 4.212 4.340 -0.001 0.000 0.211 29 L C 2.427 179.270 176.870 -0.044 0.000 1.089 29 L CA 2.180 56.989 54.840 -0.053 0.000 0.757 29 L CB -0.681 41.345 42.059 -0.054 0.000 0.899 29 L HN 0.948 nan 8.230 nan 0.000 0.434 30 N N 0.060 118.744 118.700 -0.026 0.000 2.364 30 N HA -0.186 4.553 4.740 -0.001 0.000 0.183 30 N C 1.364 176.862 175.510 -0.021 0.000 1.022 30 N CA 0.984 54.021 53.050 -0.022 0.000 0.883 30 N CB -0.033 38.447 38.487 -0.013 0.000 0.965 30 N HN 0.250 nan 8.380 nan 0.000 0.438 31 D N -0.374 120.015 120.400 -0.018 0.000 2.269 31 D HA -0.005 4.634 4.640 -0.001 0.000 0.208 31 D C 0.249 176.531 176.300 -0.031 0.000 0.963 31 D CA 0.301 54.291 54.000 -0.016 0.000 0.864 31 D CB 0.113 40.913 40.800 0.001 0.000 0.936 31 D HN 0.307 nan 8.370 nan 0.000 0.505 32 L N 0.121 121.316 121.223 -0.047 0.000 2.452 32 L HA 0.190 4.529 4.340 -0.001 0.000 0.267 32 L C 0.917 177.760 176.870 -0.045 0.000 1.188 32 L CA 0.354 55.159 54.840 -0.058 0.000 0.821 32 L CB 1.037 43.039 42.059 -0.095 0.000 1.102 32 L HN -0.246 nan 8.230 nan 0.000 0.470 33 T N 0.322 114.852 114.554 -0.040 0.000 2.907 33 T HA 0.320 4.669 4.350 -0.001 0.000 0.290 33 T C -0.460 174.222 174.700 -0.029 0.000 1.066 33 T CA -0.525 61.554 62.100 -0.034 0.000 1.012 33 T CB 0.996 69.843 68.868 -0.036 0.000 1.184 33 T HN 0.687 nan 8.240 nan 0.000 0.522 34 N N 1.034 119.719 118.700 -0.026 0.000 2.727 34 N HA -0.151 4.588 4.740 -0.001 0.000 0.251 34 N C 0.583 176.081 175.510 -0.020 0.000 1.040 34 N CA 1.441 54.478 53.050 -0.022 0.000 0.712 34 N CB -1.550 36.925 38.487 -0.020 0.000 0.912 34 N HN 1.286 nan 8.380 nan 0.000 0.545 35 G N -1.370 107.416 108.800 -0.023 0.000 2.272 35 G HA2 0.128 4.087 3.960 -0.001 0.000 0.280 35 G HA3 0.128 4.087 3.960 -0.001 0.000 0.280 35 G C 1.107 175.988 174.900 -0.032 0.000 1.067 35 G CA 1.059 46.144 45.100 -0.024 0.000 0.902 35 G HN 1.781 nan 8.290 nan 0.000 0.500 36 G N -1.776 106.998 108.800 -0.043 0.000 2.143 36 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.248 36 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.248 36 G C 1.169 176.018 174.900 -0.085 0.000 0.991 36 G CA 1.763 46.820 45.100 -0.072 0.000 0.689 36 G HN 2.327 nan 8.290 nan 0.000 0.522 37 T N -3.521 111.017 114.554 -0.027 0.000 2.975 37 T HA 0.462 4.811 4.350 -0.001 0.000 0.257 37 T C 0.613 175.395 174.700 0.136 0.000 1.003 37 T CA 0.869 63.000 62.100 0.052 0.000 0.932 37 T CB 0.736 69.637 68.868 0.056 0.000 1.087 37 T HN 0.479 nan 8.240 nan 0.000 0.512 38 K N 0.904 121.332 120.400 0.046 0.000 2.376 38 K HA 0.626 4.945 4.320 -0.001 0.000 0.257 38 K C -1.973 174.616 176.600 -0.018 0.000 0.939 38 K CA -1.113 55.186 56.287 0.020 0.000 0.809 38 K CB 1.634 34.119 32.500 -0.025 0.000 1.121 38 K HN 0.160 nan 8.250 nan 0.000 0.425 39 L N 3.245 124.438 121.223 -0.051 0.000 2.356 39 L HA 0.488 4.827 4.340 -0.001 0.000 0.277 39 L C -1.324 175.461 176.870 -0.141 0.000 0.996 39 L CA 0.124 54.907 54.840 -0.096 0.000 0.822 39 L CB 2.161 44.143 42.059 -0.128 0.000 1.256 39 L HN 0.590 nan 8.230 nan 0.000 0.413 40 T N 6.406 120.899 114.554 -0.101 0.000 2.791 40 T HA 0.565 4.914 4.350 -0.001 0.000 0.288 40 T C -0.341 174.297 174.700 -0.104 0.000 0.999 40 T CA -0.292 61.744 62.100 -0.106 0.000 0.952 40 T CB 0.768 69.584 68.868 -0.087 0.000 0.938 40 T HN 0.289 nan 8.240 nan 0.000 0.444 41 I N 3.518 124.004 120.570 -0.139 0.000 2.336 41 I HA 0.279 4.448 4.170 -0.001 0.000 0.292 41 I C 0.621 176.617 176.117 -0.202 0.000 0.991 41 I CA -0.503 60.664 61.300 -0.221 0.000 1.227 41 I CB 1.153 38.885 38.000 -0.448 0.000 1.366 41 I HN 0.519 nan 8.210 nan 0.000 0.466 42 T N 6.023 120.483 114.554 -0.157 0.000 2.753 42 T HA 0.351 4.701 4.350 -0.001 0.000 0.297 42 T C 0.304 174.947 174.700 -0.095 0.000 0.981 42 T CA -0.356 61.682 62.100 -0.102 0.000 0.956 42 T CB 1.023 69.856 68.868 -0.058 0.000 0.936 42 T HN 0.222 nan 8.240 nan 0.000 0.463 43 V N 5.000 124.871 119.914 -0.073 0.000 2.637 43 V HA 0.283 4.403 4.120 -0.001 0.000 0.296 43 V C 1.132 177.249 176.094 0.039 0.000 1.046 43 V CA -0.435 61.862 62.300 -0.005 0.000 1.066 43 V CB 0.816 32.671 31.823 0.053 0.000 0.968 43 V HN 1.023 nan 8.190 nan 0.000 0.483 44 T N 2.060 116.655 114.554 0.068 0.000 2.829 44 T HA 0.726 5.075 4.350 -0.001 0.000 0.282 44 T C 0.265 175.004 174.700 0.066 0.000 0.990 44 T CA 0.266 62.401 62.100 0.057 0.000 1.028 44 T CB 1.270 70.169 68.868 0.052 0.000 0.951 44 T HN 1.886 nan 8.240 nan 0.000 0.460 45 G N 2.983 111.808 108.800 0.041 0.000 2.760 45 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.246 45 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.246 45 G C -0.897 174.031 174.900 0.046 0.000 1.359 45 G CA -0.720 44.398 45.100 0.031 0.000 0.861 45 G HN 1.077 nan 8.290 nan 0.000 0.541 46 N N 0.932 119.639 118.700 0.012 0.000 2.511 46 N HA 0.516 5.255 4.740 -0.001 0.000 0.249 46 N C -0.674 174.979 175.510 0.238 0.000 0.971 46 N CA -0.733 52.323 53.050 0.010 0.000 0.938 46 N CB 1.379 39.611 38.487 -0.426 0.000 1.131 46 N HN 0.332 nan 8.380 nan 0.000 0.505 47 K N 2.977 123.622 120.400 0.408 0.000 2.367 47 K HA 0.396 4.715 4.320 -0.001 0.000 0.263 47 K C -2.542 174.237 176.600 0.298 0.000 1.000 47 K CA -2.301 54.166 56.287 0.301 0.000 0.891 47 K CB 1.377 34.010 32.500 0.221 0.000 1.117 47 K HN 0.369 nan 8.250 nan 0.000 0.443 48 P HA 0.205 nan 4.420 nan 0.000 0.271 48 P C 0.363 177.686 177.300 0.039 0.000 1.218 48 P CA -0.169 62.979 63.100 0.081 0.000 0.780 48 P CB 1.104 32.871 31.700 0.112 0.000 0.901 49 I N 1.211 121.778 120.570 -0.005 0.000 2.947 49 I HA 0.102 4.271 4.170 -0.001 0.000 0.263 49 I C 0.715 176.892 176.117 0.099 0.000 1.130 49 I CA 0.695 62.031 61.300 0.059 0.000 1.448 49 I CB 0.190 38.230 38.000 0.067 0.000 1.222 49 I HN 0.189 nan 8.210 nan 0.000 0.453 50 L N 1.282 122.586 121.223 0.135 0.000 2.505 50 L HA 0.554 4.893 4.340 -0.001 0.000 0.266 50 L C -1.500 175.563 176.870 0.321 0.000 0.954 50 L CA -0.259 54.739 54.840 0.264 0.000 0.852 50 L CB 1.706 43.989 42.059 0.373 0.000 1.282 50 L HN -0.102 nan 8.230 nan 0.000 0.403 51 L N 4.279 125.678 121.223 0.294 0.000 2.365 51 L HA 0.942 5.281 4.340 -0.001 0.000 0.273 51 L C 0.160 177.247 176.870 0.362 0.000 1.000 51 L CA -0.677 54.336 54.840 0.289 0.000 0.819 51 L CB 2.083 44.193 42.059 0.085 0.000 1.284 51 L HN 0.766 nan 8.230 nan 0.000 0.418 52 G N 2.074 110.966 108.800 0.153 0.000 2.571 52 G HA2 0.808 4.768 3.960 -0.001 0.000 0.304 52 G HA3 0.808 4.768 3.960 -0.001 0.000 0.304 52 G C -1.500 173.300 174.900 -0.166 0.000 1.314 52 G CA -0.601 44.123 45.100 -0.627 0.000 0.975 52 G HN 0.684 nan 8.290 nan 0.000 0.485 53 R N -0.496 119.870 120.500 -0.223 0.000 2.680 53 R HA 0.636 4.975 4.340 -0.001 0.000 0.269 53 R C -0.554 175.629 176.300 -0.196 0.000 1.026 53 R CA -0.849 55.172 56.100 -0.132 0.000 0.889 53 R CB 0.949 31.053 30.300 -0.327 0.000 1.241 53 R HN 0.619 nan 8.270 nan 0.000 0.463 54 T N -0.066 114.265 114.554 -0.372 0.000 2.888 54 T HA 0.150 4.499 4.350 -0.001 0.000 0.301 54 T C 0.809 175.242 174.700 -0.445 0.000 1.001 54 T CA -0.641 61.044 62.100 -0.692 0.000 1.147 54 T CB 1.061 69.505 68.868 -0.708 0.000 0.931 54 T HN 0.677 nan 8.240 nan 0.000 0.541 55 K N 1.592 121.744 120.400 -0.412 0.000 2.217 55 K HA 0.194 4.513 4.320 -0.001 0.000 0.202 55 K C 1.187 177.627 176.600 -0.267 0.000 1.051 55 K CA 1.308 57.407 56.287 -0.313 0.000 0.952 55 K CB -0.138 32.216 32.500 -0.244 0.000 0.736 55 K HN 0.922 nan 8.250 nan 0.000 0.453 56 E N 0.746 120.778 120.200 -0.280 0.000 2.454 56 E HA 0.623 4.972 4.350 -0.001 0.000 0.279 56 E C -1.404 175.052 176.600 -0.240 0.000 1.029 56 E CA -0.393 55.876 56.400 -0.220 0.000 0.831 56 E CB 0.659 30.253 29.700 -0.177 0.000 1.405 56 E HN 0.158 nan 8.360 nan 0.000 0.463 57 A N -1.153 121.558 122.820 -0.182 0.000 2.366 57 A HA 0.837 5.156 4.320 -0.001 0.000 0.250 57 A C 0.378 177.855 177.584 -0.178 0.000 1.099 57 A CA 0.672 52.606 52.037 -0.172 0.000 0.794 57 A CB -0.453 18.475 19.000 -0.120 0.000 1.056 57 A HN 2.204 nan 8.150 nan 0.000 0.499 58 F N -1.565 118.290 119.950 -0.159 0.000 2.619 58 F HA 0.749 5.275 4.527 -0.001 0.000 0.308 58 F C 0.206 175.954 175.800 -0.088 0.000 1.097 58 F CA -1.077 56.840 58.000 -0.138 0.000 0.953 58 F CB 0.465 39.357 39.000 -0.180 0.000 1.287 58 F HN 1.479 nan 8.300 nan 0.000 0.446 69 I N 3.239 123.968 120.570 0.265 0.000 2.437 69 I HA 0.367 4.536 4.170 -0.001 0.000 0.279 69 I C -2.731 173.439 176.117 0.089 0.000 1.028 69 I CA -1.849 59.541 61.300 0.149 0.000 1.142 69 I CB 1.477 39.554 38.000 0.128 0.000 1.266 69 I HN 0.050 nan 8.210 nan 0.000 0.461 70 P HA 0.308 nan 4.420 nan 0.000 0.281 70 P C -0.804 176.542 177.300 0.077 0.000 1.252 70 P CA 0.147 63.124 63.100 -0.205 0.000 0.778 70 P CB 0.518 31.998 31.700 -0.366 0.000 0.895 71 H N 1.722 120.695 119.070 -0.162 0.000 2.529 71 H HA 0.534 5.089 4.556 -0.002 0.000 0.348 71 H C -0.222 174.900 175.328 -0.342 0.000 1.152 71 H CA -0.990 54.979 56.048 -0.132 0.000 1.202 71 H CB 1.697 31.474 29.762 0.025 0.000 1.562 71 H HN 0.248 nan 8.280 nan 0.000 0.515 72 I N 2.106 122.490 120.570 -0.310 0.000 2.389 72 I HA 0.482 4.652 4.170 -0.001 0.000 0.288 72 I C -0.407 175.304 176.117 -0.677 0.000 0.999 72 I CA -0.412 60.523 61.300 -0.609 0.000 1.129 72 I CB 1.597 39.177 38.000 -0.699 0.000 1.288 72 I HN 0.535 nan 8.210 nan 0.000 0.444 73 A N 6.035 128.398 122.820 -0.763 0.000 2.469 73 A HA 0.920 5.240 4.320 -0.001 0.000 0.299 73 A C -1.457 175.625 177.584 -0.837 0.000 1.098 73 A CA -0.387 51.240 52.037 -0.683 0.000 0.737 73 A CB 1.238 20.038 19.000 -0.334 0.000 1.312 73 A HN 0.485 nan 8.150 nan 0.000 0.414 74 F N 0.265 120.090 119.950 -0.208 0.000 2.551 74 F HA 0.724 5.250 4.527 -0.002 0.000 0.316 74 F C 0.692 176.399 175.800 -0.155 0.000 1.089 74 F CA -0.148 57.726 58.000 -0.210 0.000 0.915 74 F CB 2.811 41.638 39.000 -0.289 0.000 1.186 74 F HN 0.693 nan 8.300 nan 0.000 0.456 75 T N -1.808 112.779 114.554 0.055 0.000 2.896 75 T HA 0.628 4.977 4.350 -0.001 0.000 0.297 75 T C -1.002 173.714 174.700 0.026 0.000 1.108 75 T CA -0.977 61.131 62.100 0.014 0.000 1.004 75 T CB 2.180 71.035 68.868 -0.021 0.000 1.159 75 T HN 0.484 nan 8.240 nan 0.000 0.499 76 D N -0.109 120.295 120.400 0.008 0.000 2.511 76 D HA 0.176 4.815 4.640 -0.001 0.000 0.276 76 D C 1.184 177.505 176.300 0.035 0.000 1.220 76 D CA -0.958 53.059 54.000 0.029 0.000 1.077 76 D CB -0.029 40.761 40.800 -0.016 0.000 1.126 76 D HN 0.700 nan 8.370 nan 0.000 0.583 77 Y N -1.844 118.471 120.300 0.024 0.000 2.571 77 Y HA 0.214 4.763 4.550 -0.002 0.000 0.294 77 Y C 1.175 177.080 175.900 0.010 0.000 1.141 77 Y CA 0.657 58.766 58.100 0.015 0.000 1.308 77 Y CB -0.427 38.045 38.460 0.021 0.000 1.002 77 Y HN 0.332 nan 8.280 nan 0.000 0.551 78 E N 0.456 120.379 120.200 -0.462 0.000 2.479 78 E HA 0.192 4.541 4.350 -0.001 0.000 0.193 78 E C 1.503 178.021 176.600 -0.137 0.000 1.049 78 E CA 0.360 56.564 56.400 -0.326 0.000 0.870 78 E CB 0.022 29.461 29.700 -0.435 0.000 0.944 78 E HN 0.724 nan 8.360 nan 0.000 0.492 79 G N 1.327 110.073 108.800 -0.090 0.000 2.179 79 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.260 79 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.260 79 G C 0.389 175.254 174.900 -0.058 0.000 0.977 79 G CA 0.128 45.195 45.100 -0.055 0.000 0.641 79 G HN 0.469 nan 8.290 nan 0.000 0.533 80 A N 0.280 123.053 122.820 -0.077 0.000 2.322 80 A HA 0.762 5.081 4.320 -0.001 0.000 0.269 80 A C 0.998 178.560 177.584 -0.037 0.000 1.094 80 A CA 0.867 52.870 52.037 -0.058 0.000 0.807 80 A CB 0.493 19.451 19.000 -0.070 0.000 1.047 80 A HN 1.941 nan 8.150 nan 0.000 0.487 81 S N 0.547 116.231 115.700 -0.027 0.000 2.580 81 S HA 0.494 4.963 4.470 -0.001 0.000 0.274 81 S C -0.263 174.337 174.600 -0.001 0.000 1.329 81 S CA -0.554 57.637 58.200 -0.015 0.000 1.036 81 S CB 0.959 64.147 63.200 -0.021 0.000 0.919 81 S HN 0.765 nan 8.310 nan 0.000 0.515 82 V N 1.780 121.707 119.914 0.021 0.000 2.448 82 V HA 0.699 4.818 4.120 -0.001 0.000 0.295 82 V C 0.438 176.541 176.094 0.015 0.000 1.025 82 V CA -0.341 61.971 62.300 0.020 0.000 0.859 82 V CB 0.928 32.754 31.823 0.005 0.000 0.988 82 V HN 1.126 nan 8.190 nan 0.000 0.431 83 E N 4.290 124.481 120.200 -0.015 0.000 2.146 83 E HA 0.589 4.938 4.350 -0.001 0.000 0.282 83 E C -0.737 175.792 176.600 -0.118 0.000 0.989 83 E CA -0.735 55.633 56.400 -0.053 0.000 0.799 83 E CB 1.595 31.256 29.700 -0.064 0.000 1.088 83 E HN 0.655 nan 8.360 nan 0.000 0.397 84 L N 3.221 124.366 121.223 -0.130 0.000 2.313 84 L HA 0.441 4.780 4.340 -0.001 0.000 0.282 84 L C 0.061 176.788 176.870 -0.238 0.000 1.092 84 L CA 0.160 54.886 54.840 -0.191 0.000 0.831 84 L CB 0.441 42.410 42.059 -0.150 0.000 1.159 84 L HN 0.678 nan 8.230 nan 0.000 0.442 85 R N 3.717 123.984 120.500 -0.388 0.000 2.744 85 R HA 0.413 4.753 4.340 -0.001 0.000 0.279 85 R C -0.710 175.451 176.300 -0.233 0.000 0.977 85 R CA -0.943 54.931 56.100 -0.377 0.000 0.906 85 R CB 1.389 31.352 30.300 -0.563 0.000 1.197 85 R HN 0.604 nan 8.270 nan 0.000 0.463 86 N N 2.977 121.663 118.700 -0.022 0.000 2.513 86 N HA 0.145 4.884 4.740 -0.001 0.000 0.268 86 N C -2.266 173.386 175.510 0.236 0.000 1.180 86 N CA -1.062 52.068 53.050 0.135 0.000 0.948 86 N CB 0.660 39.224 38.487 0.128 0.000 1.083 86 N HN 0.228 nan 8.380 nan 0.000 0.455 87 P HA 0.048 nan 4.420 nan 0.000 0.275 87 P C -0.843 176.542 177.300 0.141 0.000 1.228 87 P CA -0.124 63.137 63.100 0.268 0.000 0.786 87 P CB 0.692 32.490 31.700 0.164 0.000 0.927 88 D N 1.420 121.880 120.400 0.099 0.000 2.472 88 D HA 0.145 4.784 4.640 -0.001 0.000 0.237 88 D C 1.534 177.857 176.300 0.037 0.000 1.141 88 D CA 1.506 55.541 54.000 0.059 0.000 0.875 88 D CB -0.070 40.752 40.800 0.038 0.000 1.192 88 D HN 0.701 nan 8.370 nan 0.000 0.450 89 G N 1.806 110.624 108.800 0.031 0.000 2.225 89 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.267 89 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.267 89 G C -0.101 174.811 174.900 0.019 0.000 1.024 89 G CA 0.090 45.202 45.100 0.019 0.000 0.784 89 G HN 0.474 nan 8.290 nan 0.000 0.507 90 E N 0.457 120.675 120.200 0.030 0.000 2.199 90 E HA 0.600 4.949 4.350 -0.001 0.000 0.265 90 E C 0.300 176.916 176.600 0.026 0.000 0.882 90 E CA 0.131 56.547 56.400 0.027 0.000 0.759 90 E CB 1.907 31.629 29.700 0.037 0.000 1.148 90 E HN 0.547 nan 8.360 nan 0.000 0.412 91 T N -2.713 111.849 114.554 0.013 0.000 2.916 91 T HA 0.556 4.905 4.350 -0.001 0.000 0.292 91 T C 0.609 175.309 174.700 0.000 0.000 1.055 91 T CA -0.055 62.050 62.100 0.008 0.000 1.009 91 T CB 1.609 70.477 68.868 -0.001 0.000 1.118 91 T HN 0.515 nan 8.240 nan 0.000 0.497 92 E N -0.661 119.537 120.200 -0.003 0.000 2.722 92 E HA -0.285 4.065 4.350 -0.001 0.000 0.265 92 E C 0.459 177.047 176.600 -0.021 0.000 1.081 92 E CA 2.044 58.439 56.400 -0.008 0.000 0.781 92 E CB -2.839 26.859 29.700 -0.003 0.000 1.372 92 E HN 0.834 nan 8.360 nan 0.000 0.423 93 K N -1.640 118.739 120.400 -0.035 0.000 2.402 93 K HA 0.425 4.745 4.320 -0.001 0.000 0.203 93 K C 1.575 178.092 176.600 -0.138 0.000 1.077 93 K CA 0.137 56.391 56.287 -0.055 0.000 1.051 93 K CB 0.935 33.420 32.500 -0.024 0.000 0.907 93 K HN 1.326 nan 8.250 nan 0.000 0.554 94 G N 2.896 111.554 108.800 -0.238 0.000 2.366 94 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.299 94 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.299 94 G C -0.182 174.397 174.900 -0.535 0.000 1.020 94 G CA 0.246 44.923 45.100 -0.704 0.000 1.026 94 G HN 0.129 nan 8.290 nan 0.000 0.512 95 L N -0.271 120.897 121.223 -0.092 0.000 2.343 95 L HA 0.801 5.140 4.340 -0.001 0.000 0.275 95 L C 0.639 177.696 176.870 0.312 0.000 1.056 95 L CA -0.188 54.706 54.840 0.091 0.000 0.804 95 L CB 1.761 43.872 42.059 0.086 0.000 1.203 95 L HN 0.483 nan 8.230 nan 0.000 0.440 96 A N 2.179 125.186 122.820 0.311 0.000 2.569 96 A HA 0.847 5.166 4.320 -0.001 0.000 0.290 96 A C -1.762 175.970 177.584 0.246 0.000 1.136 96 A CA -0.445 51.754 52.037 0.270 0.000 0.710 96 A CB 1.814 20.965 19.000 0.252 0.000 1.303 96 A HN 0.672 nan 8.150 nan 0.000 0.413 97 Y N -1.645 118.702 120.300 0.078 0.000 2.625 97 Y HA 0.843 5.392 4.550 -0.002 0.000 0.338 97 Y C -1.147 174.798 175.900 0.076 0.000 1.123 97 Y CA -1.917 56.178 58.100 -0.009 0.000 1.046 97 Y CB 1.145 39.566 38.460 -0.064 0.000 1.299 97 Y HN 1.159 nan 8.280 nan 0.000 0.464 98 F N -0.407 119.555 119.950 0.020 0.000 2.613 98 F HA 0.862 5.388 4.527 -0.002 0.000 0.310 98 F C -2.199 173.646 175.800 0.076 0.000 1.085 98 F CA -1.590 56.358 58.000 -0.087 0.000 0.945 98 F CB 1.569 40.425 39.000 -0.239 0.000 1.298 98 F HN 0.428 nan 8.300 nan 0.000 0.455 99 V N 3.968 124.017 119.914 0.225 0.000 2.540 99 V HA 0.735 4.854 4.120 -0.001 0.000 0.302 99 V C -0.403 175.788 176.094 0.162 0.000 1.035 99 V CA -0.691 61.691 62.300 0.138 0.000 0.873 99 V CB 1.597 33.498 31.823 0.130 0.000 0.992 99 V HN 0.958 nan 8.190 nan 0.000 0.428 100 L N 3.693 125.001 121.223 0.142 0.000 2.415 100 L HA 0.857 5.196 4.340 -0.001 0.000 0.256 100 L C -2.932 174.007 176.870 0.116 0.000 1.010 100 L CA -2.034 52.890 54.840 0.140 0.000 0.826 100 L CB 2.839 45.022 42.059 0.207 0.000 1.405 100 L HN 0.357 nan 8.230 nan 0.000 0.410 101 P HA 0.307 nan 4.420 nan 0.000 0.276 101 P C -1.262 176.208 177.300 0.284 0.000 1.244 101 P CA -0.396 62.790 63.100 0.143 0.000 0.801 101 P CB 1.376 33.124 31.700 0.079 0.000 1.006 102 M N 0.658 120.390 119.600 0.220 0.000 2.602 102 M HA 0.701 5.180 4.480 -0.001 0.000 0.312 102 M C -0.397 175.999 176.300 0.159 0.000 1.181 102 M CA -0.733 54.686 55.300 0.200 0.000 0.910 102 M CB 2.910 35.600 32.600 0.149 0.000 1.723 102 M HN 0.188 nan 8.290 nan 0.000 0.459 103 K N 0.159 120.566 120.400 0.013 0.000 2.395 103 K HA 0.691 5.010 4.320 -0.001 0.000 0.245 103 K C -1.191 175.429 176.600 0.034 0.000 1.017 103 K CA -1.037 55.231 56.287 -0.032 0.000 0.852 103 K CB 1.125 33.428 32.500 -0.329 0.000 1.311 103 K HN 0.810 nan 8.250 nan 0.000 0.452 104 N N -0.331 118.403 118.700 0.056 0.000 2.566 104 N HA 0.241 4.981 4.740 -0.001 0.000 0.299 104 N C 0.631 176.151 175.510 0.017 0.000 1.277 104 N CA -0.335 52.768 53.050 0.087 0.000 0.965 104 N CB 0.171 38.728 38.487 0.117 0.000 1.142 104 N HN 0.660 nan 8.380 nan 0.000 0.596 105 A N -1.545 121.289 122.820 0.023 0.000 2.070 105 A HA -0.008 4.311 4.320 -0.001 0.000 0.220 105 A C 1.923 179.500 177.584 -0.012 0.000 1.159 105 A CA 1.894 53.927 52.037 -0.007 0.000 0.656 105 A CB -1.590 17.410 19.000 -0.001 0.000 0.800 105 A HN 0.869 nan 8.150 nan 0.000 0.453 106 E N -1.437 118.764 120.200 0.003 0.000 2.502 106 E HA 0.337 4.687 4.350 -0.001 0.000 0.194 106 E C 1.536 178.135 176.600 -0.001 0.000 1.062 106 E CA 1.025 57.427 56.400 0.004 0.000 0.867 106 E CB -1.182 28.528 29.700 0.017 0.000 0.888 106 E HN 1.873 nan 8.360 nan 0.000 0.510 107 G N -0.294 108.491 108.800 -0.024 0.000 2.157 107 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.248 107 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.248 107 G C 0.694 175.602 174.900 0.013 0.000 0.979 107 G CA 0.394 45.469 45.100 -0.042 0.000 0.650 107 G HN 0.686 nan 8.290 nan 0.000 0.529 108 T N 1.133 115.707 114.554 0.034 0.000 2.832 108 T HA 0.428 4.777 4.350 -0.001 0.000 0.296 108 T C 0.507 175.269 174.700 0.103 0.000 0.968 108 T CA 0.015 62.160 62.100 0.075 0.000 1.107 108 T CB 1.687 70.596 68.868 0.068 0.000 0.916 108 T HN 0.431 nan 8.240 nan 0.000 0.517 109 K N 2.325 122.818 120.400 0.156 0.000 2.412 109 K HA 0.219 4.538 4.320 -0.001 0.000 0.281 109 K C 0.759 177.437 176.600 0.131 0.000 1.027 109 K CA -0.228 56.172 56.287 0.188 0.000 0.989 109 K CB 0.328 32.946 32.500 0.197 0.000 0.935 109 K HN 0.506 nan 8.250 nan 0.000 0.475 110 V N 0.206 120.194 119.914 0.123 0.000 3.451 110 V HA 0.471 4.590 4.120 -0.001 0.000 0.288 110 V C 0.480 176.607 176.094 0.055 0.000 1.502 110 V CA 0.432 62.815 62.300 0.140 0.000 1.026 110 V CB 0.064 32.042 31.823 0.259 0.000 0.840 110 V HN 0.936 nan 8.190 nan 0.000 0.437 111 G N 0.521 109.303 108.800 -0.030 0.000 2.455 111 G HA2 0.466 4.425 3.960 -0.001 0.000 0.223 111 G HA3 0.466 4.425 3.960 -0.001 0.000 0.223 111 G C -0.987 173.851 174.900 -0.103 0.000 1.226 111 G CA 0.306 45.339 45.100 -0.113 0.000 0.948 111 G HN 1.283 nan 8.290 nan 0.000 0.478 112 S N -1.532 114.072 115.700 -0.161 0.000 2.564 112 S HA 0.771 5.241 4.470 -0.001 0.000 0.274 112 S C -1.426 173.090 174.600 -0.141 0.000 1.124 112 S CA -0.399 57.746 58.200 -0.090 0.000 0.869 112 S CB 1.996 65.171 63.200 -0.042 0.000 1.105 112 S HN 1.409 nan 8.310 nan 0.000 0.472 113 V N 2.843 122.719 119.914 -0.063 0.000 2.540 113 V HA 0.589 4.708 4.120 -0.001 0.000 0.302 113 V C -0.305 175.744 176.094 -0.075 0.000 1.035 113 V CA -0.753 61.501 62.300 -0.075 0.000 0.873 113 V CB 1.787 33.642 31.823 0.053 0.000 0.992 113 V HN 0.965 nan 8.190 nan 0.000 0.428 114 K N 3.671 123.996 120.400 -0.125 0.000 2.235 114 K HA 0.734 5.053 4.320 -0.001 0.000 0.266 114 K C -1.546 174.906 176.600 -0.246 0.000 0.980 114 K CA -0.452 55.741 56.287 -0.157 0.000 0.849 114 K CB 1.857 34.272 32.500 -0.142 0.000 1.098 114 K HN 0.474 nan 8.250 nan 0.000 0.445 115 V N 4.277 123.906 119.914 -0.474 0.000 2.384 115 V HA 0.222 4.341 4.120 -0.001 0.000 0.287 115 V C -0.674 175.196 176.094 -0.372 0.000 1.020 115 V CA -1.019 60.961 62.300 -0.533 0.000 0.850 115 V CB 1.337 32.541 31.823 -1.031 0.000 0.987 115 V HN 0.833 nan 8.190 nan 0.000 0.436 116 N N 3.100 121.703 118.700 -0.162 0.000 2.472 116 N HA 0.731 5.470 4.740 -0.001 0.000 0.277 116 N C -0.110 175.402 175.510 0.003 0.000 1.081 116 N CA 0.008 53.033 53.050 -0.041 0.000 0.973 116 N CB 1.652 40.121 38.487 -0.029 0.000 1.105 116 N HN 0.918 nan 8.380 nan 0.000 0.470 117 A N 1.192 124.055 122.820 0.071 0.000 2.524 117 A HA 0.865 5.184 4.320 -0.001 0.000 0.289 117 A C -1.082 176.572 177.584 0.116 0.000 1.248 117 A CA -0.604 51.488 52.037 0.092 0.000 0.712 117 A CB 1.337 20.414 19.000 0.128 0.000 1.312 117 A HN 0.478 nan 8.150 nan 0.000 0.441 118 S N -0.969 114.777 115.700 0.077 0.000 2.546 118 S HA 0.768 5.237 4.470 -0.001 0.000 0.274 118 S C -1.588 173.015 174.600 0.005 0.000 1.121 118 S CA -0.346 57.889 58.200 0.058 0.000 0.887 118 S CB 1.466 64.756 63.200 0.150 0.000 1.094 118 S HN 1.254 nan 8.310 nan 0.000 0.474 119 Y N -0.912 119.364 120.300 -0.039 0.000 2.597 119 Y HA 0.932 5.481 4.550 -0.001 0.000 0.340 119 Y C -0.923 174.930 175.900 -0.079 0.000 1.097 119 Y CA -1.366 56.648 58.100 -0.143 0.000 1.037 119 Y CB 0.903 39.301 38.460 -0.102 0.000 1.305 119 Y HN 0.892 nan 8.280 nan 0.000 0.463 120 A N 0.793 123.603 122.820 -0.017 0.000 2.589 120 A HA 0.805 5.124 4.320 -0.001 0.000 0.296 120 A C -1.055 176.544 177.584 0.026 0.000 1.062 120 A CA -0.349 51.712 52.037 0.039 0.000 0.686 120 A CB 1.226 20.238 19.000 0.020 0.000 1.282 120 A HN 1.735 nan 8.150 nan 0.000 0.404 121 G N -0.108 108.818 108.800 0.209 0.000 2.590 121 G HA2 0.781 4.740 3.960 -0.001 0.000 0.310 121 G HA3 0.781 4.740 3.960 -0.001 0.000 0.310 121 G C -0.548 174.526 174.900 0.291 0.000 1.347 121 G CA 0.206 45.492 45.100 0.310 0.000 0.963 121 G HN 1.807 nan 8.290 nan 0.000 0.494 122 A N 2.086 125.072 122.820 0.276 0.000 2.343 122 A HA 0.779 5.098 4.320 -0.001 0.000 0.308 122 A C -1.100 176.616 177.584 0.219 0.000 1.092 122 A CA -0.602 51.562 52.037 0.211 0.000 0.751 122 A CB 1.633 20.721 19.000 0.146 0.000 1.203 122 A HN 1.131 nan 8.150 nan 0.000 0.452 123 L N 2.721 124.048 121.223 0.173 0.000 2.356 123 L HA 0.820 5.159 4.340 -0.001 0.000 0.277 123 L C 0.287 177.197 176.870 0.067 0.000 0.996 123 L CA -0.161 54.757 54.840 0.129 0.000 0.822 123 L CB 1.904 44.035 42.059 0.120 0.000 1.256 123 L HN 0.770 nan 8.230 nan 0.000 0.413 124 G N 3.662 112.485 108.800 0.039 0.000 2.389 124 G HA2 0.617 4.576 3.960 -0.001 0.000 0.328 124 G HA3 0.617 4.576 3.960 -0.001 0.000 0.328 124 G C -1.408 173.485 174.900 -0.012 0.000 1.133 124 G CA -0.624 44.481 45.100 0.008 0.000 0.891 124 G HN 0.724 nan 8.290 nan 0.000 0.485 125 R N 0.692 121.178 120.500 -0.024 0.000 2.574 125 R HA 0.595 4.934 4.340 -0.001 0.000 0.288 125 R C -0.727 175.552 176.300 -0.035 0.000 1.004 125 R CA -0.640 55.439 56.100 -0.034 0.000 0.895 125 R CB 1.913 32.186 30.300 -0.046 0.000 1.191 125 R HN 0.752 nan 8.270 nan 0.000 0.444 126 G N 1.759 110.537 108.800 -0.036 0.000 2.702 126 G HA2 0.514 4.473 3.960 -0.001 0.000 0.295 126 G HA3 0.514 4.473 3.960 -0.001 0.000 0.295 126 G C -0.544 174.336 174.900 -0.033 0.000 1.446 126 G CA -0.614 44.466 45.100 -0.033 0.000 0.983 126 G HN 0.715 nan 8.290 nan 0.000 0.520 127 G N -0.705 108.077 108.800 -0.030 0.000 2.557 127 G HA2 0.612 4.571 3.960 -0.001 0.000 0.292 127 G HA3 0.612 4.571 3.960 -0.001 0.000 0.292 127 G C 1.004 175.889 174.900 -0.025 0.000 1.237 127 G CA 0.239 45.322 45.100 -0.027 0.000 0.978 127 G HN 1.282 nan 8.290 nan 0.000 0.498 128 V N -1.051 118.850 119.914 -0.022 0.000 3.174 128 V HA 0.079 4.199 4.120 -0.001 0.000 0.254 128 V C 2.545 178.628 176.094 -0.018 0.000 1.120 128 V CA 2.258 64.546 62.300 -0.021 0.000 1.114 128 V CB -0.709 31.102 31.823 -0.020 0.000 0.756 128 V HN 0.798 nan 8.190 nan 0.000 0.467 129 T N -3.214 111.330 114.554 -0.017 0.000 2.852 129 T HA 0.058 4.407 4.350 -0.001 0.000 0.256 129 T C 1.502 176.194 174.700 -0.013 0.000 1.038 129 T CA 1.074 63.166 62.100 -0.014 0.000 1.141 129 T CB -0.161 68.700 68.868 -0.013 0.000 0.869 129 T HN 0.565 nan 8.240 nan 0.000 0.439 130 S N -0.062 115.629 115.700 -0.014 0.000 2.655 130 S HA 0.651 5.120 4.470 -0.001 0.000 0.265 130 S C 1.244 175.836 174.600 -0.014 0.000 1.240 130 S CA -0.219 57.973 58.200 -0.013 0.000 0.986 130 S CB 0.885 64.077 63.200 -0.014 0.000 0.985 130 S HN 0.603 nan 8.310 nan 0.000 0.562 131 A N 0.695 123.508 122.820 -0.012 0.000 2.252 131 A HA 0.401 4.721 4.320 -0.001 0.000 0.213 131 A C 0.713 178.290 177.584 -0.012 0.000 1.188 131 A CA 0.676 52.706 52.037 -0.012 0.000 0.863 131 A CB -0.812 18.182 19.000 -0.010 0.000 0.893 131 A HN 0.946 nan 8.150 nan 0.000 0.495 132 D N -0.229 120.164 120.400 -0.011 0.000 2.168 132 D HA 0.541 5.181 4.640 -0.001 0.000 0.246 132 D C 0.310 176.601 176.300 -0.015 0.000 1.050 132 D CA 0.051 54.045 54.000 -0.011 0.000 0.857 132 D CB 1.381 42.177 40.800 -0.008 0.000 1.169 132 D HN 0.498 nan 8.370 nan 0.000 0.453 133 G N -1.218 107.572 108.800 -0.016 0.000 2.795 133 G HA2 0.776 4.735 3.960 -0.001 0.000 0.267 133 G HA3 0.776 4.735 3.960 -0.001 0.000 0.267 133 G C -0.219 174.669 174.900 -0.021 0.000 1.362 133 G CA 0.472 45.559 45.100 -0.021 0.000 1.048 133 G HN 1.023 nan 8.290 nan 0.000 0.547 134 E N -1.258 118.926 120.200 -0.027 0.000 2.293 134 E HA 0.618 4.967 4.350 -0.001 0.000 0.270 134 E C -1.567 175.023 176.600 -0.016 0.000 0.879 134 E CA -0.844 55.538 56.400 -0.029 0.000 0.756 134 E CB 2.052 31.715 29.700 -0.061 0.000 1.208 134 E HN 0.825 nan 8.360 nan 0.000 0.428 135 L N 2.200 123.425 121.223 0.004 0.000 2.325 135 L HA 0.818 5.157 4.340 -0.001 0.000 0.281 135 L C -0.750 176.156 176.870 0.060 0.000 1.004 135 L CA -0.393 54.465 54.840 0.031 0.000 0.823 135 L CB 1.231 43.313 42.059 0.039 0.000 1.236 135 L HN 0.813 nan 8.230 nan 0.000 0.415 136 M N 2.750 122.399 119.600 0.082 0.000 2.591 136 M HA 0.440 4.919 4.480 -0.001 0.000 0.306 136 M C -0.296 176.126 176.300 0.204 0.000 1.190 136 M CA -0.480 54.915 55.300 0.158 0.000 0.889 136 M CB 2.364 35.027 32.600 0.105 0.000 1.728 136 M HN 0.570 nan 8.290 nan 0.000 0.458 137 S N 2.177 118.034 115.700 0.262 0.000 2.499 137 S HA 0.680 5.149 4.470 -0.001 0.000 0.279 137 S C -0.830 173.942 174.600 0.286 0.000 1.219 137 S CA -0.678 57.668 58.200 0.243 0.000 1.062 137 S CB 0.320 63.642 63.200 0.202 0.000 0.978 137 S HN 0.550 nan 8.310 nan 0.000 0.489 138 L N 5.297 126.687 121.223 0.279 0.000 2.334 138 L HA 0.677 5.016 4.340 -0.001 0.000 0.275 138 L C -0.347 176.723 176.870 0.333 0.000 1.036 138 L CA -0.930 54.054 54.840 0.239 0.000 0.807 138 L CB 1.108 43.334 42.059 0.278 0.000 1.231 138 L HN 0.719 nan 8.230 nan 0.000 0.438 139 F N 0.261 120.354 119.950 0.239 0.000 2.618 139 F HA 0.920 5.446 4.527 -0.001 0.000 0.332 139 F C -0.503 175.403 175.800 0.177 0.000 1.061 139 F CA -1.256 56.875 58.000 0.217 0.000 0.974 139 F CB 1.765 40.865 39.000 0.166 0.000 1.310 139 F HN 0.336 nan 8.300 nan 0.000 0.491 140 A N 1.571 124.605 122.820 0.357 0.000 2.605 140 A HA 0.402 4.721 4.320 -0.001 0.000 0.293 140 A C 0.133 177.918 177.584 0.336 0.000 1.216 140 A CA -0.411 51.751 52.037 0.208 0.000 0.742 140 A CB 0.371 19.482 19.000 0.185 0.000 1.170 140 A HN 0.867 nan 8.150 nan 0.000 0.443 141 E N 2.332 122.720 120.200 0.312 0.000 2.479 141 E HA 0.285 4.634 4.350 -0.001 0.000 0.193 141 E C 0.461 177.123 176.600 0.103 0.000 1.049 141 E CA 0.865 57.441 56.400 0.293 0.000 0.870 141 E CB 0.598 30.497 29.700 0.332 0.000 0.944 141 E HN 0.851 nan 8.360 nan 0.000 0.492 142 G N 0.306 108.930 108.800 -0.293 0.000 2.623 142 G HA2 0.239 4.198 3.960 -0.001 0.000 0.290 142 G HA3 0.239 4.198 3.960 -0.001 0.000 0.290 142 G C 0.218 174.371 174.900 -1.244 0.000 1.437 142 G CA -0.094 44.560 45.100 -0.743 0.000 0.798 142 G HN 0.017 nan 8.290 nan 0.000 0.488 143 S N -0.313 114.738 115.700 -1.083 0.000 2.537 143 S HA -0.145 4.324 4.470 -0.001 0.000 0.240 143 S C 1.641 176.096 174.600 -0.242 0.000 0.981 143 S CA 1.636 59.426 58.200 -0.683 0.000 0.948 143 S CB -0.579 62.428 63.200 -0.320 0.000 0.759 143 S HN 0.865 nan 8.310 nan 0.000 0.531 144 H N 0.876 119.819 119.070 -0.212 0.000 2.555 144 H HA 0.526 5.081 4.556 -0.002 0.000 0.269 144 H C 0.587 175.888 175.328 -0.045 0.000 0.988 144 H CA 0.454 56.447 56.048 -0.092 0.000 1.178 144 H CB -0.415 29.297 29.762 -0.084 0.000 1.373 144 H HN 0.516 nan 8.280 nan 0.000 0.588 145 A N 2.487 125.048 122.820 -0.430 0.000 2.337 145 A HA 0.498 4.817 4.320 -0.001 0.000 0.329 145 A C 0.564 178.064 177.584 -0.140 0.000 1.146 145 A CA -0.948 50.917 52.037 -0.286 0.000 0.800 145 A CB 0.884 19.646 19.000 -0.395 0.000 1.220 145 A HN 0.459 nan 8.150 nan 0.000 0.472 146 I N -1.171 119.302 120.570 -0.161 0.000 2.710 146 I HA 0.304 4.473 4.170 -0.001 0.000 0.286 146 I C -0.357 175.578 176.117 -0.304 0.000 1.181 146 I CA 0.299 61.405 61.300 -0.322 0.000 1.430 146 I CB -0.406 37.240 38.000 -0.590 0.000 1.367 146 I HN 0.723 nan 8.210 nan 0.000 0.577 147 F N 3.228 123.172 119.950 -0.009 0.000 2.840 147 F HA -0.260 4.266 4.527 -0.002 0.000 0.310 147 F C 0.425 176.144 175.800 -0.135 0.000 0.688 147 F CA 0.369 58.314 58.000 -0.092 0.000 1.286 147 F CB -3.215 35.799 39.000 0.024 0.000 1.612 147 F HN 0.708 nan 8.300 nan 0.000 0.335 148 Y N 1.681 121.856 120.300 -0.208 0.000 2.881 148 Y HA 0.289 4.838 4.550 -0.002 0.000 0.335 148 Y C 1.380 177.096 175.900 -0.306 0.000 1.263 148 Y CA 1.680 59.567 58.100 -0.355 0.000 1.572 148 Y CB 0.309 38.355 38.460 -0.689 0.000 1.237 148 Y HN 0.546 nan 8.280 nan 0.000 0.568 149 G N 3.172 111.452 108.800 -0.866 0.000 2.284 149 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.216 149 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.216 149 G C 1.006 175.733 174.900 -0.289 0.000 1.009 149 G CA 0.140 44.864 45.100 -0.626 0.000 0.625 149 G HN 1.412 nan 8.290 nan 0.000 0.501 150 G N -0.165 108.521 108.800 -0.189 0.000 3.044 150 G HA2 0.518 4.478 3.960 -0.001 0.000 0.223 150 G HA3 0.518 4.478 3.960 -0.001 0.000 0.223 150 G C 0.448 175.362 174.900 0.023 0.000 1.123 150 G CA 0.295 45.401 45.100 0.009 0.000 0.765 150 G HN 0.650 nan 8.290 nan 0.000 0.546 151 L N 2.010 123.186 121.223 -0.079 0.000 2.488 151 L HA 0.333 4.672 4.340 -0.001 0.000 0.250 151 L C -2.631 174.128 176.870 -0.185 0.000 1.280 151 L CA -1.809 52.911 54.840 -0.200 0.000 0.929 151 L CB 2.039 44.226 42.059 0.214 0.000 1.200 151 L HN -0.157 nan 8.230 nan 0.000 0.495 152 P HA 0.130 nan 4.420 nan 0.000 0.269 152 P C 0.566 177.866 177.300 0.000 0.000 1.215 152 P CA -0.021 62.984 63.100 -0.158 0.000 0.780 152 P CB 0.865 32.450 31.700 -0.192 0.000 0.898 153 T N -3.515 111.057 114.554 0.029 0.000 3.275 153 T HA 0.051 4.400 4.350 -0.001 0.000 0.298 153 T C 0.934 175.644 174.700 0.018 0.000 0.988 153 T CA -0.414 61.708 62.100 0.036 0.000 0.936 153 T CB -0.916 67.980 68.868 0.046 0.000 1.159 153 T HN 0.324 nan 8.240 nan 0.000 0.519 154 N N 1.488 120.199 118.700 0.018 0.000 2.272 154 N HA -0.062 4.677 4.740 -0.001 0.000 0.185 154 N C 0.327 175.851 175.510 0.023 0.000 1.014 154 N CA 0.531 53.593 53.050 0.019 0.000 0.870 154 N CB -0.266 38.229 38.487 0.014 0.000 0.975 154 N HN 0.369 nan 8.380 nan 0.000 0.433 155 V N 1.188 121.120 119.914 0.031 0.000 2.398 155 V HA 0.434 4.553 4.120 -0.001 0.000 0.286 155 V C 0.687 176.780 176.094 -0.002 0.000 1.026 155 V CA -0.942 61.373 62.300 0.025 0.000 0.868 155 V CB 1.064 32.915 31.823 0.047 0.000 0.982 155 V HN 0.456 nan 8.190 nan 0.000 0.443 156 K N 2.619 123.004 120.400 -0.026 0.000 2.448 156 K HA 0.198 4.517 4.320 -0.001 0.000 0.278 156 K C 0.686 177.246 176.600 -0.068 0.000 1.009 156 K CA 0.627 56.872 56.287 -0.069 0.000 0.995 156 K CB -0.834 31.626 32.500 -0.066 0.000 0.917 156 K HN 1.000 nan 8.250 nan 0.000 0.481 157 N N 0.215 118.844 118.700 -0.119 0.000 2.741 157 N HA -0.280 4.459 4.740 -0.001 0.000 0.251 157 N C 1.202 176.697 175.510 -0.025 0.000 1.112 157 N CA 0.805 53.802 53.050 -0.088 0.000 0.750 157 N CB -1.483 36.965 38.487 -0.064 0.000 1.119 157 N HN 0.855 nan 8.380 nan 0.000 0.561 158 S N 0.015 115.720 115.700 0.008 0.000 2.382 158 S HA -0.199 4.270 4.470 -0.001 0.000 0.228 158 S C 0.959 175.602 174.600 0.072 0.000 1.027 158 S CA 1.037 59.278 58.200 0.068 0.000 0.991 158 S CB -0.133 63.151 63.200 0.140 0.000 0.823 158 S HN 0.496 nan 8.310 nan 0.000 0.469 159 E N 2.575 122.846 120.200 0.118 0.000 2.404 159 E HA 0.138 4.487 4.350 -0.001 0.000 0.261 159 E C -0.075 176.535 176.600 0.017 0.000 1.074 159 E CA -0.473 55.981 56.400 0.089 0.000 0.917 159 E CB 0.347 30.216 29.700 0.282 0.000 0.965 159 E HN 0.452 nan 8.360 nan 0.000 0.433 160 L N 1.452 122.652 121.223 -0.039 0.000 2.573 160 L HA -0.081 4.258 4.340 -0.001 0.000 0.290 160 L C 0.842 177.743 176.870 0.051 0.000 1.247 160 L CA 0.723 55.561 54.840 -0.005 0.000 0.876 160 L CB -0.077 41.975 42.059 -0.012 0.000 1.123 160 L HN 0.326 nan 8.230 nan 0.000 0.505 161 K N 2.507 122.933 120.400 0.043 0.000 2.182 161 K HA 0.653 4.972 4.320 -0.001 0.000 0.262 161 K C 0.009 176.652 176.600 0.072 0.000 0.957 161 K CA -0.274 56.047 56.287 0.058 0.000 0.842 161 K CB 1.760 34.279 32.500 0.032 0.000 1.099 161 K HN 0.797 nan 8.250 nan 0.000 0.438 162 G N 0.939 109.804 108.800 0.107 0.000 3.225 162 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.686 162 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.686 162 G C 0.766 175.737 174.900 0.118 0.000 1.105 162 G CA -0.393 44.774 45.100 0.111 0.000 0.831 162 G HN 0.595 nan 8.290 nan 0.000 0.578 163 G N 0.822 109.699 108.800 0.129 0.000 2.469 163 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.220 163 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.220 163 G C 2.157 177.108 174.900 0.085 0.000 1.136 163 G CA 1.958 47.127 45.100 0.115 0.000 0.759 163 G HN 1.770 nan 8.290 nan 0.000 0.562 164 S N 0.642 116.383 115.700 0.069 0.000 2.368 164 S HA 0.051 4.520 4.470 -0.001 0.000 0.225 164 S C 2.717 177.344 174.600 0.046 0.000 1.030 164 S CA 1.639 59.869 58.200 0.050 0.000 0.999 164 S CB -0.432 62.793 63.200 0.041 0.000 0.844 164 S HN 0.562 nan 8.310 nan 0.000 0.459 165 A N 1.133 123.982 122.820 0.049 0.000 1.930 165 A HA 0.284 4.603 4.320 -0.001 0.000 0.217 165 A C 2.431 180.042 177.584 0.045 0.000 1.175 165 A CA 1.691 53.751 52.037 0.038 0.000 0.627 165 A CB -1.260 17.759 19.000 0.032 0.000 0.815 165 A HN 0.723 nan 8.150 nan 0.000 0.443 166 A N -0.061 122.798 122.820 0.066 0.000 1.873 166 A HA 0.187 4.506 4.320 -0.001 0.000 0.215 166 A C 2.470 180.101 177.584 0.078 0.000 1.186 166 A CA 1.980 54.065 52.037 0.079 0.000 0.616 166 A CB -0.966 18.104 19.000 0.117 0.000 0.823 166 A HN 1.040 nan 8.150 nan 0.000 0.442 167 A N -0.438 122.427 122.820 0.075 0.000 2.015 167 A HA 0.274 4.593 4.320 -0.001 0.000 0.219 167 A C 2.379 179.994 177.584 0.053 0.000 1.163 167 A CA 1.698 53.776 52.037 0.068 0.000 0.646 167 A CB -0.731 18.305 19.000 0.059 0.000 0.806 167 A HN 0.956 nan 8.150 nan 0.000 0.448 168 A N -0.048 122.796 122.820 0.040 0.000 1.929 168 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 168 A C 2.197 179.791 177.584 0.017 0.000 1.176 168 A CA 1.544 53.593 52.037 0.021 0.000 0.628 168 A CB -0.411 18.595 19.000 0.009 0.000 0.816 168 A HN 0.560 nan 8.150 nan 0.000 0.444 169 R N 0.001 120.524 120.500 0.039 0.000 2.066 169 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 169 R C 2.366 178.757 176.300 0.152 0.000 1.131 169 R CA 2.282 58.427 56.100 0.076 0.000 0.955 169 R CB -0.687 29.676 30.300 0.106 0.000 0.851 169 R HN 0.601 nan 8.270 nan 0.000 0.432 170 T N -1.345 113.284 114.554 0.125 0.000 2.720 170 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 170 T C 1.757 176.544 174.700 0.145 0.000 1.037 170 T CA 1.569 63.755 62.100 0.142 0.000 1.144 170 T CB -0.379 68.552 68.868 0.106 0.000 0.864 170 T HN 0.512 nan 8.240 nan 0.000 0.444 171 E N 0.541 120.795 120.200 0.090 0.000 2.077 171 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 171 E C 2.190 178.816 176.600 0.044 0.000 0.989 171 E CA 0.995 57.435 56.400 0.067 0.000 0.800 171 E CB -0.278 29.444 29.700 0.036 0.000 0.746 171 E HN 0.438 nan 8.360 nan 0.000 0.452 172 L N 0.002 121.213 121.223 -0.019 0.000 2.079 172 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 172 L C 1.651 178.404 176.870 -0.195 0.000 1.081 172 L CA 1.663 56.408 54.840 -0.157 0.000 0.752 172 L CB -0.315 41.564 42.059 -0.300 0.000 0.896 172 L HN 0.158 nan 8.230 nan 0.000 0.433 173 F N -0.466 119.506 119.950 0.037 0.000 2.765 173 F HA 0.370 4.897 4.527 -0.001 0.000 0.302 173 F C 1.817 177.654 175.800 0.061 0.000 1.111 173 F CA 0.545 58.570 58.000 0.042 0.000 1.359 173 F CB 0.211 39.231 39.000 0.032 0.000 1.097 173 F HN 0.191 nan 8.300 nan 0.000 0.577 174 G N -0.807 108.131 108.800 0.229 0.000 2.205 174 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.180 174 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.180 174 G C 0.430 175.524 174.900 0.324 0.000 1.004 174 G CA 0.159 45.394 45.100 0.225 0.000 0.670 174 G HN 0.336 nan 8.290 nan 0.000 0.496 175 S N -0.912 114.962 115.700 0.291 0.000 2.623 175 S HA 0.815 5.284 4.470 -0.001 0.000 0.287 175 S C 0.831 175.521 174.600 0.150 0.000 1.123 175 S CA -0.661 57.719 58.200 0.300 0.000 1.016 175 S CB 0.365 63.728 63.200 0.272 0.000 1.233 175 S HN 0.544 nan 8.310 nan 0.000 0.512 176 L N 2.516 123.786 121.223 0.078 0.000 2.485 176 L HA 0.214 4.554 4.340 -0.001 0.000 0.275 176 L C 0.883 177.781 176.870 0.047 0.000 1.207 176 L CA -0.392 54.464 54.840 0.027 0.000 0.855 176 L CB 0.517 42.569 42.059 -0.012 0.000 1.114 176 L HN 0.726 nan 8.230 nan 0.000 0.485 177 S N 2.087 117.805 115.700 0.030 0.000 2.713 177 S HA 0.200 4.669 4.470 -0.001 0.000 0.277 177 S C 0.870 175.483 174.600 0.021 0.000 1.168 177 S CA -0.664 57.553 58.200 0.029 0.000 0.994 177 S CB 1.477 64.689 63.200 0.020 0.000 1.054 177 S HN 0.698 nan 8.310 nan 0.000 0.555 178 K N 0.490 120.903 120.400 0.022 0.000 2.057 178 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 178 K C 1.554 178.157 176.600 0.006 0.000 1.049 178 K CA 1.652 57.949 56.287 0.018 0.000 0.931 178 K CB -0.417 32.095 32.500 0.020 0.000 0.714 178 K HN 0.578 nan 8.250 nan 0.000 0.440 179 N N 1.448 120.149 118.700 0.002 0.000 2.188 179 N HA -0.138 4.601 4.740 -0.001 0.000 0.184 179 N C 1.208 176.709 175.510 -0.015 0.000 1.018 179 N CA 1.253 54.299 53.050 -0.006 0.000 0.858 179 N CB -0.390 38.094 38.487 -0.005 0.000 0.989 179 N HN 0.257 nan 8.380 nan 0.000 0.426 180 D N 0.872 121.262 120.400 -0.016 0.000 2.104 180 D HA -0.089 4.550 4.640 -0.001 0.000 0.194 180 D C 2.101 178.376 176.300 -0.042 0.000 0.994 180 D CA 0.681 54.661 54.000 -0.033 0.000 0.830 180 D CB -0.265 40.514 40.800 -0.034 0.000 0.959 180 D HN 0.284 nan 8.370 nan 0.000 0.452 181 I N 0.379 120.933 120.570 -0.027 0.000 2.179 181 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 181 I C 2.397 178.494 176.117 -0.033 0.000 1.088 181 I CA 0.420 61.702 61.300 -0.029 0.000 1.357 181 I CB -0.194 37.805 38.000 -0.003 0.000 1.051 181 I HN 0.019 nan 8.210 nan 0.000 0.409 182 L N 1.452 122.661 121.223 -0.023 0.000 2.013 182 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 182 L C 2.325 179.175 176.870 -0.034 0.000 1.073 182 L CA 2.455 57.281 54.840 -0.024 0.000 0.753 182 L CB -1.461 40.588 42.059 -0.016 0.000 0.890 182 L HN 0.213 nan 8.230 nan 0.000 0.432 183 G N -1.379 107.399 108.800 -0.037 0.000 2.491 183 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.218 183 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.218 183 G C 1.446 176.313 174.900 -0.055 0.000 1.180 183 G CA 0.884 45.959 45.100 -0.043 0.000 0.774 183 G HN 0.596 nan 8.290 nan 0.000 0.562 184 Q N -0.228 119.531 119.800 -0.068 0.000 2.077 184 Q HA -0.104 4.235 4.340 -0.001 0.000 0.206 184 Q C 2.696 178.650 176.000 -0.077 0.000 0.989 184 Q CA 1.361 57.112 55.803 -0.086 0.000 0.853 184 Q CB -0.249 28.423 28.738 -0.110 0.000 0.907 184 Q HN 0.561 nan 8.270 nan 0.000 0.418 185 I N 0.910 121.442 120.570 -0.065 0.000 2.315 185 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 185 I C 2.592 178.680 176.117 -0.049 0.000 1.117 185 I CA 1.332 62.598 61.300 -0.057 0.000 1.404 185 I CB -0.259 37.713 38.000 -0.046 0.000 1.071 185 I HN 0.325 nan 8.210 nan 0.000 0.419 186 Q N 0.723 120.497 119.800 -0.043 0.000 2.389 186 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 186 Q C 2.070 178.047 176.000 -0.039 0.000 0.944 186 Q CA 0.466 56.247 55.803 -0.037 0.000 0.908 186 Q CB -0.309 28.410 28.738 -0.030 0.000 1.002 186 Q HN 0.371 nan 8.270 nan 0.000 0.493 187 R N 0.460 120.932 120.500 -0.047 0.000 2.357 187 R HA 0.010 4.349 4.340 -0.001 0.000 0.202 187 R C 0.663 176.934 176.300 -0.049 0.000 1.047 187 R CA 0.655 56.727 56.100 -0.048 0.000 1.034 187 R CB 0.368 30.634 30.300 -0.056 0.000 0.875 187 R HN 0.221 nan 8.270 nan 0.000 0.473 188 V N -1.019 118.865 119.914 -0.049 0.000 3.350 188 V HA 0.152 4.271 4.120 -0.001 0.000 0.246 188 V C -0.589 175.481 176.094 -0.040 0.000 1.363 188 V CA 0.025 62.296 62.300 -0.048 0.000 1.162 188 V CB 0.789 32.578 31.823 -0.057 0.000 0.947 188 V HN 0.150 nan 8.190 nan 0.000 0.454 189 N N 0.903 119.580 118.700 -0.038 0.000 2.682 189 N HA 0.550 5.289 4.740 -0.001 0.000 0.252 189 N C 0.606 176.099 175.510 -0.029 0.000 1.081 189 N CA 0.416 53.447 53.050 -0.032 0.000 0.844 189 N CB 1.527 39.995 38.487 -0.032 0.000 1.167 189 N HN 0.219 nan 8.380 nan 0.000 0.523 190 A N 1.625 124.430 122.820 -0.026 0.000 2.121 190 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 190 A C 1.791 179.363 177.584 -0.020 0.000 1.154 190 A CA 0.890 52.913 52.037 -0.023 0.000 0.679 190 A CB -0.324 18.663 19.000 -0.022 0.000 0.795 190 A HN 0.668 nan 8.150 nan 0.000 0.458 191 N N 0.530 119.218 118.700 -0.020 0.000 2.364 191 N HA -0.078 4.661 4.740 -0.001 0.000 0.183 191 N C 0.707 176.207 175.510 -0.017 0.000 1.022 191 N CA 1.303 54.343 53.050 -0.017 0.000 0.883 191 N CB -1.058 37.419 38.487 -0.017 0.000 0.965 191 N HN 0.500 nan 8.380 nan 0.000 0.438 192 I N 1.667 122.226 120.570 -0.020 0.000 2.452 192 I HA 0.281 4.450 4.170 -0.001 0.000 0.287 192 I C 1.471 177.578 176.117 -0.017 0.000 1.079 192 I CA 0.066 61.355 61.300 -0.019 0.000 1.387 192 I CB -0.022 37.964 38.000 -0.023 0.000 1.404 192 I HN 0.452 nan 8.210 nan 0.000 0.522 193 T N 0.321 114.867 114.554 -0.014 0.000 3.003 193 T HA 0.485 4.834 4.350 -0.001 0.000 0.261 193 T C 0.511 175.205 174.700 -0.010 0.000 1.003 193 T CA 0.621 62.714 62.100 -0.012 0.000 0.917 193 T CB -0.458 68.403 68.868 -0.010 0.000 1.084 193 T HN 1.977 nan 8.240 nan 0.000 0.522 194 S N 0.487 116.181 115.700 -0.010 0.000 2.615 194 S HA 0.705 5.174 4.470 -0.001 0.000 0.269 194 S C -1.810 172.787 174.600 -0.007 0.000 1.161 194 S CA -1.156 57.040 58.200 -0.007 0.000 0.817 194 S CB 1.138 64.336 63.200 -0.003 0.000 1.131 194 S HN 0.253 nan 8.310 nan 0.000 0.467 195 L N 1.870 123.091 121.223 -0.002 0.000 2.325 195 L HA 0.551 4.890 4.340 -0.001 0.000 0.281 195 L C -0.729 176.144 176.870 0.006 0.000 1.004 195 L CA -1.140 53.700 54.840 -0.001 0.000 0.823 195 L CB 1.892 43.952 42.059 0.002 0.000 1.236 195 L HN 0.583 nan 8.230 nan 0.000 0.415 196 V N 3.159 123.075 119.914 0.004 0.000 2.479 196 V HA 0.020 4.139 4.120 -0.001 0.000 0.281 196 V C 0.318 176.424 176.094 0.020 0.000 1.031 196 V CA -0.439 61.867 62.300 0.011 0.000 1.038 196 V CB 0.527 32.354 31.823 0.006 0.000 0.981 196 V HN 0.647 nan 8.190 nan 0.000 0.478 197 N N 4.285 123.003 118.700 0.031 0.000 2.438 197 N HA 0.127 4.866 4.740 -0.001 0.000 0.267 197 N C -0.399 175.149 175.510 0.064 0.000 1.222 197 N CA -0.009 53.070 53.050 0.049 0.000 0.930 197 N CB 1.069 39.585 38.487 0.049 0.000 1.083 197 N HN 0.422 nan 8.380 nan 0.000 0.476 198 V N 4.987 124.953 119.914 0.086 0.000 2.432 198 V HA 0.293 4.412 4.120 -0.001 0.000 0.275 198 V C -1.788 174.430 176.094 0.207 0.000 1.043 198 V CA -1.563 60.816 62.300 0.131 0.000 0.925 198 V CB 1.274 33.153 31.823 0.093 0.000 0.985 198 V HN 0.530 nan 8.190 nan 0.000 0.466 199 P HA 0.387 nan 4.420 nan 0.000 0.272 199 P C 0.620 178.034 177.300 0.189 0.000 1.240 199 P CA 1.084 64.278 63.100 0.156 0.000 0.791 199 P CB 0.458 32.226 31.700 0.113 0.000 0.978 200 G N 0.226 109.075 108.800 0.081 0.000 2.598 200 G HA2 0.060 4.019 3.960 -0.001 0.000 0.244 200 G HA3 0.060 4.019 3.960 -0.001 0.000 0.244 200 G C -0.577 174.288 174.900 -0.057 0.000 1.302 200 G CA 0.018 45.095 45.100 -0.038 0.000 0.903 200 G HN 1.007 nan 8.290 nan 0.000 0.575 201 S N -1.385 114.122 115.700 -0.321 0.000 2.607 201 S HA 0.892 5.361 4.470 -0.001 0.000 0.273 201 S C -1.034 173.297 174.600 -0.448 0.000 1.148 201 S CA -0.547 57.591 58.200 -0.103 0.000 0.833 201 S CB 2.385 65.727 63.200 0.236 0.000 1.130 201 S HN 1.438 nan 8.310 nan 0.000 0.470 202 F N 0.744 120.780 119.950 0.143 0.000 2.645 202 F HA 0.549 5.076 4.527 -0.001 0.000 0.310 202 F C -0.056 175.290 175.800 -0.757 0.000 1.102 202 F CA -0.910 56.984 58.000 -0.176 0.000 0.952 202 F CB 1.588 40.562 39.000 -0.043 0.000 1.326 202 F HN 0.812 nan 8.300 nan 0.000 0.456 203 N N 0.235 118.523 118.700 -0.687 0.000 2.447 203 N HA 0.584 5.323 4.740 -0.001 0.000 0.271 203 N C -1.379 174.049 175.510 -0.137 0.000 1.226 203 N CA -0.595 52.149 53.050 -0.510 0.000 0.980 203 N CB 1.408 39.616 38.487 -0.464 0.000 1.206 203 N HN 0.607 nan 8.380 nan 0.000 0.558 204 E N -1.260 118.878 120.200 -0.104 0.000 2.294 204 E HA 0.289 4.638 4.350 -0.001 0.000 0.272 204 E C -1.122 175.460 176.600 -0.031 0.000 0.896 204 E CA -0.636 55.739 56.400 -0.042 0.000 0.802 204 E CB 0.495 30.176 29.700 -0.032 0.000 1.267 204 E HN 0.686 nan 8.360 nan 0.000 0.406 205 N N 5.123 123.833 118.700 0.016 0.000 2.280 205 N HA 0.037 4.776 4.740 -0.001 0.000 0.192 205 N C 0.058 175.590 175.510 0.036 0.000 1.109 205 N CA 0.022 53.095 53.050 0.039 0.000 0.855 205 N CB 0.087 38.622 38.487 0.080 0.000 0.974 205 N HN 0.506 nan 8.380 nan 0.000 0.482 206 M N -1.636 117.980 119.600 0.027 0.000 2.576 206 M HA -0.183 4.296 4.480 -0.001 0.000 0.200 206 M C 0.115 176.431 176.300 0.027 0.000 0.487 206 M CA 0.516 55.837 55.300 0.035 0.000 0.553 206 M CB -2.732 29.908 32.600 0.067 0.000 2.042 206 M HN 0.463 nan 8.290 nan 0.000 0.758 211 G N 0.882 109.670 108.800 -0.020 0.000 2.160 211 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.251 211 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.251 211 G C 0.196 175.080 174.900 -0.027 0.000 1.008 211 G CA 0.444 45.531 45.100 -0.023 0.000 0.724 211 G HN 0.460 nan 8.290 nan 0.000 0.514 212 S N -0.512 115.172 115.700 -0.027 0.000 2.549 212 S HA 0.532 5.001 4.470 -0.001 0.000 0.279 212 S C 0.677 175.256 174.600 -0.036 0.000 1.321 212 S CA 0.133 58.314 58.200 -0.031 0.000 1.054 212 S CB 1.725 64.906 63.200 -0.031 0.000 0.899 212 S HN 1.548 nan 8.310 nan 0.000 0.497 213 V N 2.107 121.996 119.914 -0.042 0.000 2.667 213 V HA 0.936 5.055 4.120 -0.001 0.000 0.308 213 V C -0.221 175.841 176.094 -0.053 0.000 1.048 213 V CA -0.886 61.383 62.300 -0.052 0.000 0.928 213 V CB 1.438 33.224 31.823 -0.061 0.000 1.004 213 V HN 0.664 nan 8.190 nan 0.000 0.444 214 V N 0.840 120.717 119.914 -0.062 0.000 2.680 214 V HA 0.885 5.004 4.120 -0.001 0.000 0.309 214 V C -0.228 175.813 176.094 -0.088 0.000 1.052 214 V CA -0.206 62.061 62.300 -0.055 0.000 0.908 214 V CB 1.486 33.291 31.823 -0.030 0.000 1.001 214 V HN 1.270 nan 8.190 nan 0.000 0.431 215 S N 2.672 118.331 115.700 -0.068 0.000 2.473 215 S HA 0.877 5.347 4.470 -0.001 0.000 0.307 215 S C -0.874 173.714 174.600 -0.020 0.000 1.094 215 S CA -0.413 57.733 58.200 -0.090 0.000 1.070 215 S CB 1.342 64.495 63.200 -0.078 0.000 1.019 215 S HN 1.167 nan 8.310 nan 0.000 0.480 216 V N 2.749 122.655 119.914 -0.013 0.000 2.841 216 V HA 0.921 5.041 4.120 -0.001 0.000 0.310 216 V C -0.132 176.114 176.094 0.253 0.000 1.090 216 V CA -0.882 61.531 62.300 0.189 0.000 0.930 216 V CB 1.502 33.567 31.823 0.404 0.000 1.014 216 V HN 1.049 nan 8.190 nan 0.000 0.425 217 A N 3.019 126.021 122.820 0.302 0.000 2.374 217 A HA 0.889 5.209 4.320 -0.001 0.000 0.317 217 A C -1.748 175.985 177.584 0.248 0.000 1.094 217 A CA -0.614 51.565 52.037 0.237 0.000 0.765 217 A CB 1.608 20.691 19.000 0.137 0.000 1.268 217 A HN 1.067 nan 8.150 nan 0.000 0.438 218 Y N 1.147 121.412 120.300 -0.058 0.000 2.425 218 Y HA 0.655 5.204 4.550 -0.001 0.000 0.344 218 Y C -0.283 175.587 175.900 -0.049 0.000 0.969 218 Y CA -0.389 57.550 58.100 -0.269 0.000 1.052 218 Y CB 1.852 39.817 38.460 -0.825 0.000 1.215 218 Y HN 1.042 nan 8.280 nan 0.000 0.451 219 A N 5.972 128.351 122.820 -0.735 0.000 2.455 219 A HA 0.703 5.023 4.320 -0.001 0.000 0.300 219 A C -2.534 174.619 177.584 -0.718 0.000 1.040 219 A CA -0.619 51.134 52.037 -0.474 0.000 0.697 219 A CB 1.470 20.427 19.000 -0.073 0.000 1.265 219 A HN 0.782 nan 8.150 nan 0.000 0.407 220 L N 1.911 122.889 121.223 -0.410 0.000 2.385 220 L HA 0.950 5.289 4.340 -0.001 0.000 0.273 220 L C 0.038 176.647 176.870 -0.436 0.000 0.990 220 L CA 0.492 55.165 54.840 -0.278 0.000 0.821 220 L CB 1.968 44.072 42.059 0.076 0.000 1.279 220 L HN 1.258 nan 8.230 nan 0.000 0.412 221 G N 4.176 112.566 108.800 -0.682 0.000 2.608 221 G HA2 0.463 4.423 3.960 -0.001 0.000 0.291 221 G HA3 0.463 4.423 3.960 -0.001 0.000 0.291 221 G C -1.647 173.063 174.900 -0.316 0.000 1.425 221 G CA -0.785 43.855 45.100 -0.767 0.000 0.787 221 G HN 0.589 nan 8.290 nan 0.000 0.484 222 I N 1.829 122.418 120.570 0.031 0.000 2.297 222 I HA 0.465 4.635 4.170 -0.001 0.000 0.291 222 I C 1.019 177.369 176.117 0.389 0.000 1.033 222 I CA -0.500 60.908 61.300 0.180 0.000 1.253 222 I CB 1.252 39.339 38.000 0.146 0.000 1.396 222 I HN 0.600 nan 8.210 nan 0.000 0.476 223 A N 5.231 128.289 122.820 0.398 0.000 2.366 223 A HA 0.118 4.437 4.320 -0.001 0.000 0.249 223 A C 0.369 178.036 177.584 0.138 0.000 1.084 223 A CA -0.341 51.881 52.037 0.308 0.000 0.794 223 A CB 0.101 19.234 19.000 0.222 0.000 1.034 223 A HN 0.796 nan 8.150 nan 0.000 0.491 224 N N 0.184 118.920 118.700 0.059 0.000 2.294 224 N HA 0.272 5.012 4.740 -0.001 0.000 0.263 224 N C 1.210 176.737 175.510 0.029 0.000 1.281 224 N CA 2.115 55.186 53.050 0.034 0.000 0.846 224 N CB 0.130 38.617 38.487 0.000 0.000 1.061 224 N HN 1.453 nan 8.380 nan 0.000 0.478 225 G N 1.857 110.671 108.800 0.024 0.000 2.258 225 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.233 225 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.233 225 G C 0.045 174.948 174.900 0.005 0.000 1.006 225 G CA 0.139 45.244 45.100 0.008 0.000 0.620 225 G HN 0.666 nan 8.290 nan 0.000 0.511 226 Q N 1.217 121.031 119.800 0.023 0.000 2.417 226 Q HA 0.503 4.842 4.340 -0.001 0.000 0.241 226 Q C 0.635 176.625 176.000 -0.016 0.000 1.008 226 Q CA 0.826 56.636 55.803 0.013 0.000 0.901 226 Q CB 0.775 29.539 28.738 0.044 0.000 1.259 226 Q HN 0.563 nan 8.270 nan 0.000 0.489 227 T N -1.866 112.664 114.554 -0.041 0.000 2.940 227 T HA 0.707 5.056 4.350 -0.001 0.000 0.288 227 T C -0.199 174.448 174.700 -0.087 0.000 1.033 227 T CA -0.806 61.249 62.100 -0.074 0.000 1.033 227 T CB 0.814 69.633 68.868 -0.082 0.000 1.079 227 T HN 0.392 nan 8.240 nan 0.000 0.496 228 I N 1.588 122.098 120.570 -0.100 0.000 2.378 228 I HA 0.363 4.532 4.170 -0.001 0.000 0.291 228 I C -0.094 175.959 176.117 -0.105 0.000 0.992 228 I CA -0.661 60.592 61.300 -0.078 0.000 1.154 228 I CB 1.588 39.595 38.000 0.012 0.000 1.315 228 I HN 0.694 nan 8.210 nan 0.000 0.448 229 E N 5.861 125.981 120.200 -0.133 0.000 2.145 229 E HA 0.597 4.946 4.350 -0.001 0.000 0.262 229 E C -0.867 175.594 176.600 -0.231 0.000 0.883 229 E CA -0.717 55.582 56.400 -0.168 0.000 0.748 229 E CB 2.065 31.677 29.700 -0.147 0.000 1.140 229 E HN 0.647 nan 8.360 nan 0.000 0.417 230 A N 2.949 125.556 122.820 -0.354 0.000 2.260 230 A HA 0.478 4.798 4.320 -0.001 0.000 0.314 230 A C -0.236 177.091 177.584 -0.428 0.000 1.257 230 A CA -0.493 51.214 52.037 -0.551 0.000 0.871 230 A CB 0.766 19.098 19.000 -1.114 0.000 1.166 230 A HN 0.461 nan 8.150 nan 0.000 0.522 231 T N 3.402 117.719 114.554 -0.394 0.000 2.788 231 T HA 0.496 4.845 4.350 -0.001 0.000 0.296 231 T C -0.605 173.929 174.700 -0.277 0.000 1.009 231 T CA 0.113 62.083 62.100 -0.217 0.000 0.949 231 T CB -0.129 68.661 68.868 -0.130 0.000 0.946 231 T HN 0.373 nan 8.240 nan 0.000 0.453 232 F N 2.365 122.251 119.950 -0.107 0.000 2.384 232 F HA 0.330 4.856 4.527 -0.001 0.000 0.338 232 F C 1.807 177.582 175.800 -0.041 0.000 1.103 232 F CA -0.846 57.112 58.000 -0.069 0.000 1.157 232 F CB 0.799 39.753 39.000 -0.076 0.000 1.167 232 F HN 0.421 nan 8.300 nan 0.000 0.529 233 N N 0.196 118.980 118.700 0.140 0.000 2.188 233 N HA -0.099 4.641 4.740 -0.001 0.000 0.184 233 N C 0.242 175.801 175.510 0.083 0.000 1.018 233 N CA 0.671 53.770 53.050 0.082 0.000 0.858 233 N CB -0.007 38.520 38.487 0.066 0.000 0.989 233 N HN 0.437 nan 8.380 nan 0.000 0.426 234 Q N -0.741 119.123 119.800 0.106 0.000 2.399 234 Q HA 0.722 5.061 4.340 -0.001 0.000 0.276 234 Q C -0.733 175.288 176.000 0.035 0.000 1.098 234 Q CA -1.049 54.788 55.803 0.058 0.000 0.827 234 Q CB 2.215 30.980 28.738 0.044 0.000 1.386 234 Q HN 0.402 nan 8.270 nan 0.000 0.443 235 A N 0.823 123.639 122.820 -0.007 0.000 2.511 235 A HA 0.395 4.715 4.320 -0.001 0.000 0.242 235 A C 0.051 177.570 177.584 -0.107 0.000 1.069 235 A CA -0.179 51.826 52.037 -0.053 0.000 0.763 235 A CB 0.033 19.007 19.000 -0.044 0.000 1.001 235 A HN 0.617 nan 8.150 nan 0.000 0.498 236 V N 3.387 123.173 119.914 -0.214 0.000 2.455 236 V HA 0.289 4.408 4.120 -0.001 0.000 0.273 236 V C 1.321 177.319 176.094 -0.161 0.000 1.045 236 V CA 0.891 63.028 62.300 -0.271 0.000 0.976 236 V CB 0.606 32.121 31.823 -0.514 0.000 0.993 236 V HN 1.121 nan 8.190 nan 0.000 0.475 237 T N -0.568 113.922 114.554 -0.108 0.000 3.043 237 T HA 0.218 4.567 4.350 -0.001 0.000 0.272 237 T C 0.478 175.145 174.700 -0.056 0.000 0.990 237 T CA 0.411 62.468 62.100 -0.071 0.000 0.897 237 T CB 0.368 69.207 68.868 -0.049 0.000 1.111 237 T HN 0.744 nan 8.240 nan 0.000 0.529 238 T N -0.827 113.691 114.554 -0.060 0.000 2.864 238 T HA 0.631 4.980 4.350 -0.001 0.000 0.299 238 T C -0.559 174.120 174.700 -0.036 0.000 1.166 238 T CA -0.572 61.505 62.100 -0.037 0.000 1.007 238 T CB 1.684 70.539 68.868 -0.021 0.000 1.219 238 T HN -0.018 nan 8.240 nan 0.000 0.506 239 S N 1.265 116.957 115.700 -0.014 0.000 2.558 239 S HA 0.465 4.934 4.470 -0.001 0.000 0.293 239 S C 0.186 174.797 174.600 0.018 0.000 1.292 239 S CA -0.097 58.105 58.200 0.004 0.000 1.063 239 S CB 0.223 63.430 63.200 0.012 0.000 0.831 239 S HN 0.959 nan 8.310 nan 0.000 0.499 240 T N 2.618 117.201 114.554 0.048 0.000 2.932 240 T HA 0.281 4.630 4.350 -0.001 0.000 0.318 240 T C -1.709 173.086 174.700 0.159 0.000 1.265 240 T CA -0.855 61.299 62.100 0.090 0.000 1.036 240 T CB 0.999 69.919 68.868 0.087 0.000 1.209 240 T HN 0.465 nan 8.240 nan 0.000 0.484 241 Q N 2.449 122.334 119.800 0.142 0.000 2.260 241 Q HA 0.429 4.768 4.340 -0.001 0.000 0.242 241 Q C -0.548 175.622 176.000 0.285 0.000 0.932 241 Q CA -0.465 55.422 55.803 0.138 0.000 0.891 241 Q CB 1.202 29.956 28.738 0.026 0.000 1.222 241 Q HN 0.732 nan 8.270 nan 0.000 0.453 242 W N -0.139 121.234 121.300 0.120 0.000 2.883 242 W HA 0.672 5.331 4.660 -0.002 0.000 0.335 242 W C -1.134 175.418 176.519 0.055 0.000 1.083 242 W CA -1.094 56.324 57.345 0.122 0.000 1.233 242 W CB 1.148 30.740 29.460 0.221 0.000 1.412 242 W HN 0.520 nan 8.180 nan 0.000 0.490 243 S N 1.935 117.697 115.700 0.103 0.000 2.619 243 S HA 0.723 5.192 4.470 -0.001 0.000 0.280 243 S C -1.297 173.332 174.600 0.048 0.000 1.150 243 S CA -0.261 57.903 58.200 -0.059 0.000 0.978 243 S CB 1.054 64.184 63.200 -0.118 0.000 1.041 243 S HN 1.011 nan 8.310 nan 0.000 0.485 244 A N 5.955 128.829 122.820 0.090 0.000 2.842 244 A HA 0.657 4.976 4.320 -0.001 0.000 0.339 244 A C -2.999 174.678 177.584 0.154 0.000 1.177 244 A CA -1.519 50.626 52.037 0.180 0.000 0.797 244 A CB 0.260 19.410 19.000 0.251 0.000 1.094 244 A HN 0.573 nan 8.150 nan 0.000 0.474 245 P HA 0.203 nan 4.420 nan 0.000 0.265 245 P C -0.530 176.850 177.300 0.134 0.000 1.193 245 P CA 0.096 63.260 63.100 0.107 0.000 0.765 245 P CB 0.690 32.449 31.700 0.097 0.000 0.823 246 L N 4.325 125.607 121.223 0.098 0.000 2.298 246 L HA 0.407 4.746 4.340 -0.001 0.000 0.284 246 L C -0.618 176.284 176.870 0.054 0.000 1.013 246 L CA -0.237 54.642 54.840 0.066 0.000 0.824 246 L CB 0.577 42.647 42.059 0.018 0.000 1.221 246 L HN 0.220 nan 8.230 nan 0.000 0.418 247 N N 3.477 122.206 118.700 0.049 0.000 2.438 247 N HA 0.576 5.315 4.740 -0.001 0.000 0.282 247 N C -1.246 174.273 175.510 0.014 0.000 1.037 247 N CA -0.622 52.436 53.050 0.014 0.000 0.942 247 N CB 2.021 40.501 38.487 -0.012 0.000 1.136 247 N HN 0.333 nan 8.380 nan 0.000 0.481 248 V N 1.253 121.141 119.914 -0.043 0.000 2.459 248 V HA 0.758 4.878 4.120 -0.001 0.000 0.295 248 V C -0.333 175.611 176.094 -0.250 0.000 1.029 248 V CA -0.746 61.469 62.300 -0.141 0.000 0.874 248 V CB 1.276 33.071 31.823 -0.046 0.000 0.985 248 V HN 0.790 nan 8.190 nan 0.000 0.438 249 A N 6.381 128.984 122.820 -0.362 0.000 2.335 249 A HA 0.822 5.141 4.320 -0.001 0.000 0.304 249 A C -0.852 176.471 177.584 -0.435 0.000 1.118 249 A CA -0.488 51.348 52.037 -0.334 0.000 0.757 249 A CB 0.728 19.572 19.000 -0.259 0.000 1.188 249 A HN 0.617 nan 8.150 nan 0.000 0.460 250 I N 2.349 122.653 120.570 -0.442 0.000 2.336 250 I HA 0.417 4.586 4.170 -0.001 0.000 0.292 250 I C -0.084 175.705 176.117 -0.547 0.000 0.991 250 I CA 0.016 60.927 61.300 -0.648 0.000 1.227 250 I CB 1.284 38.684 38.000 -0.999 0.000 1.366 250 I HN 0.521 nan 8.210 nan 0.000 0.466 251 T N 6.221 120.478 114.554 -0.494 0.000 2.812 251 T HA 0.536 4.885 4.350 -0.001 0.000 0.282 251 T C -0.663 173.711 174.700 -0.544 0.000 0.990 251 T CA -0.389 61.453 62.100 -0.429 0.000 0.960 251 T CB 0.962 69.691 68.868 -0.231 0.000 0.948 251 T HN 0.155 nan 8.240 nan 0.000 0.438 252 Y N 1.779 121.836 120.300 -0.405 0.000 2.352 252 Y HA 0.613 5.162 4.550 -0.002 0.000 0.326 252 Y C -0.207 175.274 175.900 -0.697 0.000 1.166 252 Y CA -0.797 57.096 58.100 -0.345 0.000 1.182 252 Y CB 0.952 39.330 38.460 -0.137 0.000 1.216 252 Y HN 0.587 nan 8.280 nan 0.000 0.474 253 Y N 0.426 120.732 120.300 0.011 0.000 2.602 253 Y HA 0.426 4.975 4.550 -0.002 0.000 0.342 253 Y C -0.415 175.506 175.900 0.036 0.000 1.029 253 Y CA -1.295 56.787 58.100 -0.030 0.000 1.080 253 Y CB 1.612 39.984 38.460 -0.147 0.000 1.284 253 Y HN 0.602 nan 8.280 nan 0.000 0.485 258 M N 2.274 121.912 119.600 0.064 0.000 2.252 258 M HA 0.101 4.580 4.480 -0.001 0.000 0.348 258 M C 0.014 176.123 176.300 -0.317 0.000 1.334 258 M CA 1.578 56.651 55.300 -0.379 0.000 1.071 258 M CB 0.533 32.947 32.600 -0.310 0.000 1.763 258 M HN 0.871 nan 8.290 nan 0.000 0.452 259 T N 0.536 114.809 114.554 -0.468 0.000 3.016 259 T HA 0.574 4.923 4.350 -0.001 0.000 0.271 259 T C 0.311 174.589 174.700 -0.704 0.000 0.968 259 T CA 0.066 61.910 62.100 -0.425 0.000 0.891 259 T CB 0.433 69.319 68.868 0.030 0.000 1.149 259 T HN 0.854 nan 8.240 nan 0.000 0.524 260 G N 1.060 109.502 108.800 -0.597 0.000 2.320 260 G HA2 0.494 4.453 3.960 -0.001 0.000 0.296 260 G HA3 0.494 4.453 3.960 -0.001 0.000 0.296 260 G C -2.521 172.481 174.900 0.169 0.000 1.306 260 G CA -0.116 44.900 45.100 -0.140 0.000 0.836 260 G HN 0.587 nan 8.290 nan 0.000 0.517 261 D N -2.085 118.532 120.400 0.361 0.000 2.725 261 D HA 0.669 5.308 4.640 -0.001 0.000 0.292 261 D C -1.793 174.691 176.300 0.307 0.000 1.288 261 D CA -0.654 53.455 54.000 0.182 0.000 0.784 261 D CB 1.805 42.621 40.800 0.028 0.000 1.308 261 D HN 0.998 nan 8.370 nan 0.000 0.429 262 F N 0.407 120.314 119.950 -0.072 0.000 2.604 262 F HA 0.511 5.037 4.527 -0.001 0.000 0.316 262 F C -1.870 173.828 175.800 -0.170 0.000 1.136 262 F CA -0.412 57.554 58.000 -0.057 0.000 0.989 262 F CB 1.696 40.647 39.000 -0.082 0.000 1.258 262 F HN 0.284 nan 8.300 nan 0.000 0.451 263 N N 3.320 121.431 118.700 -0.982 0.000 2.269 263 N HA 0.780 5.519 4.740 -0.001 0.000 0.304 263 N C -0.724 174.197 175.510 -0.983 0.000 1.072 263 N CA -0.597 51.992 53.050 -0.769 0.000 0.802 263 N CB 2.320 40.572 38.487 -0.392 0.000 1.348 263 N HN 0.935 nan 8.380 nan 0.000 0.484 264 G N -0.482 108.014 108.800 -0.507 0.000 2.682 264 G HA2 0.635 4.595 3.960 -0.001 0.000 0.303 264 G HA3 0.635 4.595 3.960 -0.001 0.000 0.303 264 G C -1.571 173.276 174.900 -0.087 0.000 1.341 264 G CA -0.452 44.499 45.100 -0.247 0.000 0.784 264 G HN 0.595 nan 8.290 nan 0.000 0.497 265 S N -2.096 113.593 115.700 -0.018 0.000 2.565 265 S HA 0.732 5.201 4.470 -0.001 0.000 0.269 265 S C -1.702 172.915 174.600 0.029 0.000 1.153 265 S CA -0.698 57.507 58.200 0.007 0.000 0.835 265 S CB 1.830 65.024 63.200 -0.010 0.000 1.122 265 S HN 1.216 nan 8.310 nan 0.000 0.462 266 V N 2.024 121.961 119.914 0.039 0.000 2.483 266 V HA 0.461 4.580 4.120 -0.001 0.000 0.297 266 V C -1.011 175.104 176.094 0.034 0.000 1.027 266 V CA -0.668 61.657 62.300 0.042 0.000 0.855 266 V CB 1.681 33.545 31.823 0.069 0.000 0.995 266 V HN 0.955 nan 8.190 nan 0.000 0.424 267 D N 4.710 125.110 120.400 0.001 0.000 2.304 267 D HA 0.535 5.175 4.640 -0.001 0.000 0.250 267 D C -0.473 175.807 176.300 -0.033 0.000 1.107 267 D CA 0.192 54.177 54.000 -0.025 0.000 0.885 267 D CB 2.226 42.984 40.800 -0.070 0.000 1.192 267 D HN 0.342 nan 8.370 nan 0.000 0.436 268 I N 1.349 121.904 120.570 -0.025 0.000 2.466 268 I HA 0.583 4.752 4.170 -0.001 0.000 0.289 268 I C 0.636 176.626 176.117 -0.210 0.000 1.026 268 I CA -0.364 60.931 61.300 -0.009 0.000 1.078 268 I CB 2.086 40.174 38.000 0.147 0.000 1.249 268 I HN 0.446 nan 8.210 nan 0.000 0.429 269 G N 3.276 111.779 108.800 -0.495 0.000 2.327 269 G HA2 0.615 4.574 3.960 -0.001 0.000 0.291 269 G HA3 0.615 4.574 3.960 -0.001 0.000 0.291 269 G C -1.146 173.042 174.900 -1.188 0.000 1.290 269 G CA 0.041 44.349 45.100 -1.321 0.000 0.857 269 G HN 0.962 nan 8.290 nan 0.000 0.520 270 G N -1.572 106.344 108.800 -1.473 0.000 2.428 270 G HA2 0.709 4.668 3.960 -0.001 0.000 0.305 270 G HA3 0.709 4.668 3.960 -0.001 0.000 0.305 270 G C -1.038 173.681 174.900 -0.303 0.000 1.260 270 G CA 0.649 45.426 45.100 -0.537 0.000 0.853 270 G HN 1.535 nan 8.290 nan 0.000 0.480 271 S N -0.757 114.986 115.700 0.072 0.000 2.566 271 S HA 0.781 5.250 4.470 -0.001 0.000 0.298 271 S C -0.717 174.046 174.600 0.270 0.000 1.083 271 S CA -0.482 57.815 58.200 0.162 0.000 0.978 271 S CB 1.678 64.923 63.200 0.074 0.000 1.073 271 S HN 0.567 nan 8.310 nan 0.000 0.491 272 I N 1.784 122.488 120.570 0.225 0.000 2.466 272 I HA 0.350 4.520 4.170 -0.001 0.000 0.289 272 I C -0.497 175.661 176.117 0.069 0.000 1.026 272 I CA -0.392 60.993 61.300 0.142 0.000 1.078 272 I CB 2.166 40.215 38.000 0.081 0.000 1.249 272 I HN 0.453 nan 8.210 nan 0.000 0.429 273 T N 5.081 119.664 114.554 0.049 0.000 2.824 273 T HA 0.734 5.083 4.350 -0.001 0.000 0.280 273 T C 0.005 174.709 174.700 0.007 0.000 0.995 273 T CA -0.411 61.706 62.100 0.027 0.000 1.009 273 T CB 1.780 70.666 68.868 0.030 0.000 0.955 273 T HN 0.696 nan 8.240 nan 0.000 0.452 274 A N 0.000 122.819 122.820 -0.001 0.000 2.254 274 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 274 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 274 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 274 A HN 0.000 nan 8.150 nan 0.000 0.486