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 2eez_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVIGVPKEIK TLENRVALTP GGVESLVRRG HTVLVERGAG EGSGLSDAEY DATA SEQUENCE ARAGAELVGR EEAWGAEMVV KVKEPLPEEY GFLREGLILF TYLHLAADRG DATA SEQUENCE LTEAMLRSGV TGIAYETVQL PDGTLPLLVP MSEVAGRMAP QVGAQFLEKP DATA SEQUENCE KGGRGVLLGG VPGVAPASVV ILGGGTVGTN AAKIALGMGA QVTILDVNHK DATA SEQUENCE RLQYLDDVFG GRVITLTATE ANIKKSVQHA DLLIGAVLXX XXXXXKLVTR DATA SEQUENCE DMLSLMKEGA VIVDVAXXXX XXXXXXXXXX XXXXXYVVDG VVHYGVANMP DATA SEQUENCE GAVPRTSTFA LTNQTLPYVL KLAEKGLDAL LEDAALLKGL NTHKGRLTHP DATA SEQUENCE GVAEAFGLPY TPPEEALRG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.397 176.300 0.161 0.000 1.140 1 M CA 0.000 55.436 55.300 0.226 0.000 0.988 1 M CB 0.000 32.734 32.600 0.223 0.000 1.302 2 V N 4.684 124.648 119.914 0.082 0.000 2.364 2 V HA 0.467 4.590 4.120 0.006 0.000 0.272 2 V C -0.353 175.753 176.094 0.020 0.000 1.036 2 V CA -0.248 62.081 62.300 0.049 0.000 0.880 2 V CB 1.016 32.860 31.823 0.034 0.000 0.991 2 V HN 0.594 nan 8.190 nan 0.000 0.460 3 I N 4.183 124.753 120.570 0.000 0.000 2.377 3 I HA 0.649 4.823 4.170 0.006 0.000 0.293 3 I C 0.796 176.869 176.117 -0.073 0.000 0.987 3 I CA -0.124 61.153 61.300 -0.038 0.000 1.185 3 I CB 1.771 39.742 38.000 -0.048 0.000 1.341 3 I HN 0.675 nan 8.210 nan 0.000 0.455 4 G N 4.828 113.560 108.800 -0.113 0.000 2.416 4 G HA2 0.600 4.563 3.960 0.006 0.000 0.329 4 G HA3 0.600 4.563 3.960 0.006 0.000 0.329 4 G C -0.945 173.798 174.900 -0.261 0.000 1.173 4 G CA -0.377 44.612 45.100 -0.184 0.000 0.929 4 G HN 0.348 nan 8.290 nan 0.000 0.475 5 V N 3.948 123.688 119.914 -0.290 0.000 2.276 5 V HA 0.246 4.370 4.120 0.006 0.000 0.268 5 V C -2.134 173.743 176.094 -0.363 0.000 1.032 5 V CA -1.336 60.775 62.300 -0.315 0.000 0.810 5 V CB 1.162 32.810 31.823 -0.291 0.000 1.060 5 V HN 0.533 nan 8.190 nan 0.000 0.446 6 P HA 0.125 nan 4.420 nan 0.000 0.269 6 P C -0.388 176.758 177.300 -0.257 0.000 1.215 6 P CA -0.264 62.555 63.100 -0.469 0.000 0.780 6 P CB 0.694 31.916 31.700 -0.796 0.000 0.898 7 K N 2.634 122.942 120.400 -0.154 0.000 2.276 7 K HA 0.086 4.410 4.320 0.006 0.000 0.285 7 K C -0.129 176.456 176.600 -0.026 0.000 1.062 7 K CA -0.402 55.836 56.287 -0.081 0.000 0.918 7 K CB 0.360 32.831 32.500 -0.049 0.000 1.055 7 K HN 0.340 nan 8.250 nan 0.000 0.477 8 E N 4.164 124.358 120.200 -0.010 0.000 2.652 8 E HA -0.112 4.242 4.350 0.006 0.000 0.255 8 E C 0.910 177.539 176.600 0.048 0.000 0.952 8 E CA 0.434 56.853 56.400 0.032 0.000 0.947 8 E CB 0.295 30.020 29.700 0.041 0.000 0.912 8 E HN 0.652 nan 8.360 nan 0.000 0.489 9 I N 0.058 120.671 120.570 0.072 0.000 3.939 9 I HA 0.166 4.339 4.170 0.006 0.000 0.313 9 I C 1.004 177.158 176.117 0.062 0.000 1.274 9 I CA -0.351 60.991 61.300 0.069 0.000 1.301 9 I CB 0.178 38.231 38.000 0.089 0.000 1.105 9 I HN 0.075 nan 8.210 nan 0.000 0.427 10 K N 3.988 124.429 120.400 0.070 0.000 2.472 10 K HA 0.026 4.350 4.320 0.006 0.000 0.280 10 K C 0.347 176.977 176.600 0.050 0.000 1.028 10 K CA 0.382 56.705 56.287 0.061 0.000 1.045 10 K CB 0.354 32.898 32.500 0.073 0.000 0.902 10 K HN 0.439 nan 8.250 nan 0.000 0.478 11 T N 2.196 116.774 114.554 0.040 0.000 2.905 11 T HA 0.016 4.370 4.350 0.006 0.000 0.299 11 T C 1.091 175.814 174.700 0.039 0.000 1.024 11 T CA 0.150 62.272 62.100 0.036 0.000 1.151 11 T CB 0.104 68.988 68.868 0.028 0.000 0.987 11 T HN 0.818 nan 8.240 nan 0.000 0.535 12 L N -2.174 119.073 121.223 0.040 0.000 4.800 12 L HA -0.137 4.207 4.340 0.006 0.000 0.400 12 L C 0.622 177.521 176.870 0.049 0.000 0.857 12 L CA 1.123 55.989 54.840 0.043 0.000 1.908 12 L CB -1.515 40.570 42.059 0.042 0.000 1.598 12 L HN 0.754 nan 8.230 nan 0.000 0.593 13 E N 1.530 121.761 120.200 0.052 0.000 2.166 13 E HA 0.161 4.514 4.350 0.006 0.000 0.279 13 E C 0.592 177.223 176.600 0.053 0.000 1.095 13 E CA 0.485 56.920 56.400 0.059 0.000 0.888 13 E CB 0.323 30.064 29.700 0.068 0.000 1.041 13 E HN 0.302 nan 8.360 nan 0.000 0.414 14 N N 3.283 122.015 118.700 0.054 0.000 2.184 14 N HA 0.124 4.868 4.740 0.006 0.000 0.206 14 N C -0.211 175.325 175.510 0.043 0.000 1.151 14 N CA -0.321 52.758 53.050 0.047 0.000 0.878 14 N CB 0.525 39.042 38.487 0.049 0.000 1.014 14 N HN 0.182 nan 8.380 nan 0.000 0.512 15 R N 0.793 121.321 120.500 0.047 0.000 2.637 15 R HA 0.393 4.736 4.340 0.006 0.000 0.269 15 R C -0.643 175.666 176.300 0.015 0.000 1.089 15 R CA -0.218 55.902 56.100 0.033 0.000 1.177 15 R CB 1.494 31.828 30.300 0.055 0.000 1.091 15 R HN -0.150 nan 8.270 nan 0.000 0.540 16 V N 0.842 120.746 119.914 -0.015 0.000 2.709 16 V HA 0.421 4.544 4.120 0.006 0.000 0.308 16 V C 0.367 176.428 176.094 -0.055 0.000 1.062 16 V CA -0.260 62.023 62.300 -0.028 0.000 0.901 16 V CB 1.792 33.615 31.823 0.000 0.000 1.003 16 V HN 0.923 nan 8.190 nan 0.000 0.425 17 A N 5.749 128.534 122.820 -0.059 0.000 2.209 17 A HA 0.371 4.694 4.320 0.006 0.000 0.212 17 A C 0.244 177.781 177.584 -0.077 0.000 1.158 17 A CA 0.982 52.980 52.037 -0.066 0.000 0.742 17 A CB -0.332 18.636 19.000 -0.053 0.000 0.790 17 A HN 0.960 nan 8.150 nan 0.000 0.472 18 L N -1.177 120.008 121.223 -0.063 0.000 2.545 18 L HA 0.490 4.833 4.340 0.006 0.000 0.258 18 L C -0.161 176.751 176.870 0.070 0.000 0.942 18 L CA 0.206 55.030 54.840 -0.027 0.000 0.855 18 L CB 2.143 44.186 42.059 -0.026 0.000 1.374 18 L HN 0.195 nan 8.230 nan 0.000 0.411 19 T N 0.375 114.946 114.554 0.029 0.000 2.950 19 T HA 0.605 4.958 4.350 0.006 0.000 0.288 19 T C -2.339 172.395 174.700 0.058 0.000 1.035 19 T CA -1.945 60.149 62.100 -0.010 0.000 1.028 19 T CB 1.769 70.490 68.868 -0.244 0.000 1.109 19 T HN 0.414 nan 8.240 nan 0.000 0.514 20 P HA -0.037 nan 4.420 nan 0.000 0.216 20 P C 1.782 179.085 177.300 0.004 0.000 1.150 20 P CA 1.500 64.526 63.100 -0.123 0.000 0.843 20 P CB -0.376 31.149 31.700 -0.293 0.000 0.787 21 G N -0.759 108.048 108.800 0.011 0.000 2.432 21 G HA2 -0.193 3.771 3.960 0.006 0.000 0.219 21 G HA3 -0.193 3.771 3.960 0.006 0.000 0.219 21 G C 1.738 176.664 174.900 0.043 0.000 1.135 21 G CA 0.911 46.036 45.100 0.041 0.000 0.767 21 G HN 0.362 nan 8.290 nan 0.000 0.550 22 G N 0.471 109.295 108.800 0.040 0.000 2.404 22 G HA2 -0.118 3.846 3.960 0.006 0.000 0.215 22 G HA3 -0.118 3.846 3.960 0.006 0.000 0.215 22 G C 1.775 176.705 174.900 0.049 0.000 1.174 22 G CA 1.091 46.212 45.100 0.035 0.000 0.780 22 G HN 0.278 nan 8.290 nan 0.000 0.537 23 V N 0.766 120.729 119.914 0.082 0.000 2.282 23 V HA -0.239 3.885 4.120 0.006 0.000 0.249 23 V C 2.615 178.752 176.094 0.072 0.000 1.057 23 V CA 2.414 64.768 62.300 0.089 0.000 1.032 23 V CB -0.470 31.449 31.823 0.160 0.000 0.645 23 V HN 0.540 nan 8.190 nan 0.000 0.447 24 E N -0.215 120.024 120.200 0.064 0.000 2.118 24 E HA -0.199 4.155 4.350 0.006 0.000 0.195 24 E C 2.346 178.977 176.600 0.051 0.000 0.992 24 E CA 1.498 57.929 56.400 0.052 0.000 0.804 24 E CB -0.071 29.652 29.700 0.039 0.000 0.741 24 E HN 0.617 nan 8.360 nan 0.000 0.458 25 S N 0.407 116.136 115.700 0.048 0.000 2.368 25 S HA -0.108 4.366 4.470 0.006 0.000 0.224 25 S C 1.765 176.409 174.600 0.073 0.000 1.029 25 S CA 0.517 58.746 58.200 0.049 0.000 0.988 25 S CB -0.068 63.152 63.200 0.035 0.000 0.838 25 S HN 0.211 nan 8.310 nan 0.000 0.462 26 L N 1.407 122.674 121.223 0.073 0.000 1.961 26 L HA -0.040 4.303 4.340 0.006 0.000 0.210 26 L C 2.499 179.488 176.870 0.198 0.000 1.072 26 L CA 1.490 56.402 54.840 0.120 0.000 0.749 26 L CB -1.782 40.302 42.059 0.043 0.000 0.889 26 L HN 0.189 nan 8.230 nan 0.000 0.432 27 V N 0.096 120.082 119.914 0.119 0.000 2.278 27 V HA -0.334 3.789 4.120 0.006 0.000 0.251 27 V C 2.724 178.857 176.094 0.066 0.000 1.062 27 V CA 2.098 64.451 62.300 0.089 0.000 1.038 27 V CB -0.765 31.095 31.823 0.062 0.000 0.646 27 V HN 0.453 nan 8.190 nan 0.000 0.447 28 R N -0.062 120.476 120.500 0.063 0.000 2.249 28 R HA -0.111 4.233 4.340 0.006 0.000 0.230 28 R C 2.026 178.349 176.300 0.038 0.000 1.121 28 R CA 1.328 57.454 56.100 0.043 0.000 0.997 28 R CB -0.113 30.211 30.300 0.040 0.000 0.867 28 R HN 0.451 nan 8.270 nan 0.000 0.465 29 R N -1.530 119.013 120.500 0.072 0.000 2.427 29 R HA 0.189 4.533 4.340 0.006 0.000 0.262 29 R C 0.646 176.870 176.300 -0.127 0.000 0.943 29 R CA 0.482 56.605 56.100 0.038 0.000 1.081 29 R CB 1.056 31.459 30.300 0.171 0.000 1.166 29 R HN 0.447 nan 8.270 nan 0.000 0.534 30 G N 0.386 109.131 108.800 -0.092 0.000 2.241 30 G HA2 -0.294 3.669 3.960 0.006 0.000 0.244 30 G HA3 -0.294 3.669 3.960 0.006 0.000 0.244 30 G C 0.020 174.813 174.900 -0.177 0.000 0.998 30 G CA 0.028 45.032 45.100 -0.162 0.000 0.621 30 G HN 0.464 nan 8.290 nan 0.000 0.519 31 H N 0.642 119.717 119.070 0.009 0.000 2.660 31 H HA 0.576 5.136 4.556 0.006 0.000 0.374 31 H C 0.905 176.238 175.328 0.007 0.000 1.291 31 H CA 1.046 57.099 56.048 0.008 0.000 1.437 31 H CB 0.847 30.615 29.762 0.010 0.000 1.509 31 H HN 0.370 nan 8.280 nan 0.000 0.614 32 T N -0.514 114.124 114.554 0.139 0.000 2.861 32 T HA 0.566 4.920 4.350 0.006 0.000 0.287 32 T C -1.163 173.568 174.700 0.050 0.000 1.003 32 T CA -0.855 61.287 62.100 0.070 0.000 0.977 32 T CB 0.679 69.572 68.868 0.041 0.000 0.996 32 T HN 0.308 nan 8.240 nan 0.000 0.448 33 V N 4.774 124.703 119.914 0.025 0.000 2.540 33 V HA 0.539 4.662 4.120 0.006 0.000 0.302 33 V C -0.878 175.191 176.094 -0.043 0.000 1.035 33 V CA -0.963 61.329 62.300 -0.013 0.000 0.873 33 V CB 1.498 33.313 31.823 -0.014 0.000 0.992 33 V HN 0.780 nan 8.190 nan 0.000 0.428 34 L N 5.706 126.885 121.223 -0.074 0.000 2.262 34 L HA 0.517 4.861 4.340 0.006 0.000 0.288 34 L C -0.121 176.649 176.870 -0.166 0.000 1.035 34 L CA -0.101 54.682 54.840 -0.096 0.000 0.820 34 L CB 1.451 43.463 42.059 -0.079 0.000 1.204 34 L HN 0.418 nan 8.230 nan 0.000 0.424 35 V N 3.475 123.270 119.914 -0.197 0.000 2.357 35 V HA 0.300 4.423 4.120 0.006 0.000 0.284 35 V C 0.475 176.421 176.094 -0.247 0.000 1.018 35 V CA -0.931 61.177 62.300 -0.320 0.000 0.841 35 V CB 1.552 33.054 31.823 -0.535 0.000 0.991 35 V HN 0.725 nan 8.190 nan 0.000 0.437 36 E N 4.847 124.907 120.200 -0.234 0.000 2.398 36 E HA 0.145 4.498 4.350 0.006 0.000 0.263 36 E C 0.105 176.626 176.600 -0.131 0.000 1.046 36 E CA -0.570 55.736 56.400 -0.156 0.000 0.908 36 E CB 0.633 30.244 29.700 -0.148 0.000 0.963 36 E HN 0.506 nan 8.360 nan 0.000 0.431 37 R N 1.807 122.265 120.500 -0.069 0.000 2.538 37 R HA 0.071 4.415 4.340 0.006 0.000 0.282 37 R C 0.951 177.240 176.300 -0.019 0.000 1.009 37 R CA 1.008 57.090 56.100 -0.031 0.000 1.063 37 R CB 0.172 30.468 30.300 -0.007 0.000 0.945 37 R HN 0.901 nan 8.270 nan 0.000 0.414 38 G N 1.687 110.494 108.800 0.012 0.000 2.166 38 G HA2 -0.393 3.570 3.960 0.006 0.000 0.260 38 G HA3 -0.393 3.570 3.960 0.006 0.000 0.260 38 G C 0.947 175.859 174.900 0.020 0.000 0.986 38 G CA 0.478 45.597 45.100 0.031 0.000 0.683 38 G HN 0.761 nan 8.290 nan 0.000 0.527 39 A N -0.179 122.626 122.820 -0.025 0.000 1.933 39 A HA 0.332 4.656 4.320 0.006 0.000 0.218 39 A C 2.508 180.109 177.584 0.028 0.000 1.175 39 A CA 2.261 54.267 52.037 -0.052 0.000 0.628 39 A CB -0.466 18.426 19.000 -0.180 0.000 0.814 39 A HN 1.604 nan 8.150 nan 0.000 0.444 40 G N -1.320 107.570 108.800 0.150 0.000 3.189 40 G HA2 0.215 4.179 3.960 0.006 0.000 0.225 40 G HA3 0.215 4.179 3.960 0.006 0.000 0.225 40 G C 0.985 175.953 174.900 0.113 0.000 1.159 40 G CA 0.396 45.615 45.100 0.199 0.000 0.763 40 G HN 0.601 nan 8.290 nan 0.000 0.549 41 E N 0.432 120.685 120.200 0.089 0.000 2.150 41 E HA -0.058 4.296 4.350 0.006 0.000 0.193 41 E C 2.582 179.212 176.600 0.050 0.000 0.985 41 E CA 0.644 57.081 56.400 0.062 0.000 0.814 41 E CB -0.033 29.698 29.700 0.053 0.000 0.752 41 E HN 0.369 nan 8.360 nan 0.000 0.466 42 G N 0.086 108.914 108.800 0.047 0.000 2.559 42 G HA2 -0.162 3.801 3.960 0.006 0.000 0.216 42 G HA3 -0.162 3.801 3.960 0.006 0.000 0.216 42 G C 1.286 176.214 174.900 0.046 0.000 1.126 42 G CA 0.486 45.612 45.100 0.043 0.000 0.778 42 G HN 0.094 nan 8.290 nan 0.000 0.543 43 S N -0.789 114.939 115.700 0.046 0.000 2.730 43 S HA 0.410 4.884 4.470 0.006 0.000 0.244 43 S C 1.438 176.076 174.600 0.064 0.000 1.022 43 S CA 0.328 58.559 58.200 0.052 0.000 1.014 43 S CB 0.664 63.876 63.200 0.021 0.000 0.963 43 S HN 1.045 nan 8.310 nan 0.000 0.540 44 G N 1.940 110.771 108.800 0.052 0.000 2.160 44 G HA2 -0.235 3.729 3.960 0.006 0.000 0.251 44 G HA3 -0.235 3.729 3.960 0.006 0.000 0.251 44 G C -0.124 174.792 174.900 0.028 0.000 1.008 44 G CA -0.066 45.061 45.100 0.046 0.000 0.724 44 G HN 0.494 nan 8.290 nan 0.000 0.514 45 L N 2.333 123.562 121.223 0.010 0.000 2.297 45 L HA 0.476 4.820 4.340 0.006 0.000 0.277 45 L C 1.152 178.007 176.870 -0.024 0.000 1.040 45 L CA -0.227 54.567 54.840 -0.076 0.000 0.867 45 L CB 1.215 43.184 42.059 -0.150 0.000 1.244 45 L HN 0.385 nan 8.230 nan 0.000 0.433 46 S N -0.208 115.475 115.700 -0.029 0.000 2.593 46 S HA 0.103 4.576 4.470 0.006 0.000 0.269 46 S C 0.783 175.444 174.600 0.101 0.000 1.334 46 S CA -0.705 57.518 58.200 0.038 0.000 1.015 46 S CB 1.181 64.392 63.200 0.019 0.000 0.912 46 S HN 0.521 nan 8.310 nan 0.000 0.541 47 D N 1.622 122.113 120.400 0.151 0.000 2.149 47 D HA -0.100 4.544 4.640 0.006 0.000 0.198 47 D C 2.247 178.631 176.300 0.141 0.000 0.990 47 D CA 1.722 55.841 54.000 0.199 0.000 0.839 47 D CB -0.929 39.936 40.800 0.108 0.000 0.948 47 D HN 0.717 nan 8.370 nan 0.000 0.460 48 A N 1.529 124.390 122.820 0.070 0.000 1.873 48 A HA -0.278 4.045 4.320 0.006 0.000 0.218 48 A C 2.107 179.705 177.584 0.022 0.000 1.193 48 A CA 1.882 53.943 52.037 0.040 0.000 0.629 48 A CB -0.709 18.302 19.000 0.020 0.000 0.826 48 A HN 0.241 nan 8.150 nan 0.000 0.447 49 E N -1.391 118.790 120.200 -0.031 0.000 2.049 49 E HA -0.258 4.096 4.350 0.006 0.000 0.198 49 E C 1.952 178.493 176.600 -0.097 0.000 1.007 49 E CA 1.829 58.166 56.400 -0.106 0.000 0.809 49 E CB -0.426 29.140 29.700 -0.223 0.000 0.749 49 E HN 0.770 nan 8.360 nan 0.000 0.450 50 Y N 0.657 120.958 120.300 0.001 0.000 2.070 50 Y HA -0.270 4.283 4.550 0.005 0.000 0.280 50 Y C 2.539 178.438 175.900 -0.001 0.000 1.148 50 Y CA 1.223 59.320 58.100 -0.006 0.000 1.125 50 Y CB -0.980 37.471 38.460 -0.016 0.000 0.975 50 Y HN 0.057 nan 8.280 nan 0.000 0.492 51 A N 0.519 123.443 122.820 0.174 0.000 1.903 51 A HA -0.293 4.031 4.320 0.006 0.000 0.219 51 A C 2.285 179.908 177.584 0.064 0.000 1.191 51 A CA 2.338 54.432 52.037 0.095 0.000 0.638 51 A CB -0.735 18.307 19.000 0.070 0.000 0.823 51 A HN 0.484 nan 8.150 nan 0.000 0.451 52 R N -0.738 119.790 120.500 0.047 0.000 2.148 52 R HA -0.017 4.326 4.340 0.006 0.000 0.227 52 R C 2.269 178.588 176.300 0.031 0.000 1.103 52 R CA 0.993 57.109 56.100 0.028 0.000 0.983 52 R CB -0.430 29.877 30.300 0.011 0.000 0.874 52 R HN 0.534 nan 8.270 nan 0.000 0.451 53 A N 0.288 123.134 122.820 0.043 0.000 2.066 53 A HA 0.108 4.432 4.320 0.006 0.000 0.218 53 A C 1.536 179.154 177.584 0.057 0.000 1.157 53 A CA 1.265 53.331 52.037 0.048 0.000 0.670 53 A CB -0.034 19.006 19.000 0.065 0.000 0.804 53 A HN 0.467 nan 8.150 nan 0.000 0.453 54 G N -2.806 106.031 108.800 0.062 0.000 2.159 54 G HA2 0.247 4.210 3.960 0.006 0.000 0.170 54 G HA3 0.247 4.210 3.960 0.006 0.000 0.170 54 G C 0.268 175.201 174.900 0.055 0.000 1.007 54 G CA 0.161 45.292 45.100 0.051 0.000 0.672 54 G HN 1.369 nan 8.290 nan 0.000 0.507 55 A N -0.285 122.579 122.820 0.073 0.000 2.257 55 A HA 0.800 5.124 4.320 0.006 0.000 0.289 55 A C 0.168 177.768 177.584 0.027 0.000 1.095 55 A CA -0.217 51.849 52.037 0.048 0.000 0.836 55 A CB 0.696 19.729 19.000 0.056 0.000 1.111 55 A HN 0.341 nan 8.150 nan 0.000 0.497 56 E N 0.334 120.531 120.200 -0.004 0.000 2.133 56 E HA 0.383 4.737 4.350 0.006 0.000 0.274 56 E C -1.228 175.353 176.600 -0.032 0.000 0.930 56 E CA -0.288 56.107 56.400 -0.008 0.000 0.770 56 E CB 1.381 31.076 29.700 -0.007 0.000 1.104 56 E HN 0.512 nan 8.360 nan 0.000 0.403 57 L N 5.056 126.269 121.223 -0.016 0.000 2.363 57 L HA 0.176 4.519 4.340 0.006 0.000 0.286 57 L C 0.314 177.167 176.870 -0.028 0.000 1.106 57 L CA -0.339 54.484 54.840 -0.028 0.000 0.859 57 L CB -0.322 41.738 42.059 0.001 0.000 1.223 57 L HN 0.343 nan 8.230 nan 0.000 0.446 58 V N 0.875 120.760 119.914 -0.048 0.000 3.285 58 V HA 0.931 5.055 4.120 0.006 0.000 0.302 58 V C 0.376 176.451 176.094 -0.032 0.000 1.247 58 V CA -0.438 61.842 62.300 -0.032 0.000 1.035 58 V CB 1.365 33.167 31.823 -0.034 0.000 1.223 58 V HN 0.530 nan 8.190 nan 0.000 0.475 59 G N -1.121 107.671 108.800 -0.014 0.000 2.521 59 G HA2 0.429 4.392 3.960 0.006 0.000 0.323 59 G HA3 0.429 4.392 3.960 0.006 0.000 0.323 59 G C 0.332 175.229 174.900 -0.006 0.000 1.211 59 G CA -0.583 44.517 45.100 -0.000 0.000 0.979 59 G HN 0.842 nan 8.290 nan 0.000 0.490 60 R N -0.100 120.409 120.500 0.016 0.000 2.154 60 R HA -0.166 4.178 4.340 0.006 0.000 0.236 60 R C 2.370 178.691 176.300 0.036 0.000 1.121 60 R CA 2.419 58.532 56.100 0.022 0.000 0.915 60 R CB -0.741 29.610 30.300 0.085 0.000 0.856 60 R HN 0.645 nan 8.270 nan 0.000 0.431 61 E N 0.433 120.708 120.200 0.125 0.000 2.097 61 E HA -0.187 4.167 4.350 0.006 0.000 0.196 61 E C 1.965 178.662 176.600 0.161 0.000 1.000 61 E CA 1.576 58.112 56.400 0.227 0.000 0.804 61 E CB -0.211 29.670 29.700 0.302 0.000 0.740 61 E HN 0.495 nan 8.360 nan 0.000 0.454 62 E N -0.223 120.028 120.200 0.086 0.000 2.077 62 E HA -0.212 4.142 4.350 0.006 0.000 0.193 62 E C 1.989 178.595 176.600 0.009 0.000 0.989 62 E CA 0.941 57.372 56.400 0.052 0.000 0.800 62 E CB -0.113 29.600 29.700 0.022 0.000 0.746 62 E HN 0.292 nan 8.360 nan 0.000 0.452 63 A N 0.282 123.063 122.820 -0.065 0.000 1.908 63 A HA -0.192 4.132 4.320 0.006 0.000 0.218 63 A C 1.628 179.085 177.584 -0.211 0.000 1.181 63 A CA 1.378 53.302 52.037 -0.189 0.000 0.627 63 A CB -1.127 17.682 19.000 -0.318 0.000 0.818 63 A HN 0.468 nan 8.150 nan 0.000 0.445 64 W N -0.145 121.038 121.300 -0.194 0.000 2.961 64 W HA 0.181 4.844 4.660 0.005 0.000 0.240 64 W C 2.189 178.700 176.519 -0.013 0.000 1.305 64 W CA 0.429 57.679 57.345 -0.157 0.000 1.465 64 W CB -0.108 29.135 29.460 -0.361 0.000 1.135 64 W HN 0.404 nan 8.180 nan 0.000 0.688 65 G N 0.373 109.278 108.800 0.176 0.000 2.464 65 G HA2 0.104 4.068 3.960 0.006 0.000 0.217 65 G HA3 0.104 4.068 3.960 0.006 0.000 0.217 65 G C 1.008 175.964 174.900 0.093 0.000 1.138 65 G CA 0.354 45.540 45.100 0.143 0.000 0.793 65 G HN 0.199 nan 8.290 nan 0.000 0.539 66 A N 0.399 123.247 122.820 0.047 0.000 2.455 66 A HA 0.320 4.643 4.320 0.006 0.000 0.244 66 A C 1.178 178.790 177.584 0.047 0.000 1.099 66 A CA 0.597 52.650 52.037 0.026 0.000 0.786 66 A CB 0.282 19.270 19.000 -0.020 0.000 1.051 66 A HN 0.368 nan 8.150 nan 0.000 0.508 67 E N -0.875 119.348 120.200 0.038 0.000 2.216 67 E HA 0.038 4.392 4.350 0.006 0.000 0.192 67 E C 0.473 177.095 176.600 0.037 0.000 0.988 67 E CA 0.908 57.335 56.400 0.045 0.000 0.834 67 E CB 0.097 29.821 29.700 0.040 0.000 0.772 67 E HN 0.630 nan 8.360 nan 0.000 0.479 68 M N 1.156 120.765 119.600 0.014 0.000 2.259 68 M HA 0.325 4.808 4.480 0.006 0.000 0.304 68 M C -1.768 174.512 176.300 -0.032 0.000 1.019 68 M CA -0.630 54.670 55.300 0.001 0.000 0.922 68 M CB 1.813 34.407 32.600 -0.010 0.000 1.600 68 M HN -0.275 nan 8.290 nan 0.000 0.433 69 V N 5.883 125.772 119.914 -0.042 0.000 2.357 69 V HA 0.434 4.558 4.120 0.006 0.000 0.284 69 V C -0.617 175.403 176.094 -0.123 0.000 1.018 69 V CA -0.663 61.535 62.300 -0.171 0.000 0.841 69 V CB 1.672 33.305 31.823 -0.316 0.000 0.991 69 V HN 0.700 nan 8.190 nan 0.000 0.437 70 V N 6.027 125.860 119.914 -0.136 0.000 2.364 70 V HA 0.530 4.654 4.120 0.006 0.000 0.272 70 V C 0.125 176.131 176.094 -0.146 0.000 1.036 70 V CA -0.589 61.670 62.300 -0.067 0.000 0.880 70 V CB 0.940 32.754 31.823 -0.015 0.000 0.991 70 V HN 0.830 nan 8.190 nan 0.000 0.460 71 K N 2.666 122.983 120.400 -0.138 0.000 2.372 71 K HA 0.702 5.026 4.320 0.006 0.000 0.251 71 K C 0.055 176.630 176.600 -0.042 0.000 1.055 71 K CA -0.791 55.426 56.287 -0.116 0.000 0.879 71 K CB 2.569 34.998 32.500 -0.118 0.000 1.384 71 K HN 0.219 nan 8.250 nan 0.000 0.465 72 V N 0.226 120.157 119.914 0.028 0.000 2.602 72 V HA 0.088 4.212 4.120 0.006 0.000 0.235 72 V C 0.362 176.587 176.094 0.219 0.000 1.087 72 V CA 0.792 63.176 62.300 0.139 0.000 1.117 72 V CB 0.016 31.920 31.823 0.136 0.000 0.820 72 V HN 0.507 nan 8.190 nan 0.000 0.490 73 K N 1.671 122.180 120.400 0.182 0.000 2.109 73 K HA 0.298 4.622 4.320 0.006 0.000 0.243 73 K C 0.139 176.840 176.600 0.168 0.000 1.006 73 K CA -0.432 55.982 56.287 0.211 0.000 0.917 73 K CB 0.506 33.110 32.500 0.173 0.000 1.081 73 K HN 0.452 nan 8.250 nan 0.000 0.468 74 E N 1.321 121.634 120.200 0.189 0.000 2.374 74 E HA 0.226 4.580 4.350 0.006 0.000 0.260 74 E C -2.420 174.307 176.600 0.212 0.000 1.101 74 E CA -1.940 54.566 56.400 0.177 0.000 0.907 74 E CB -0.336 29.472 29.700 0.180 0.000 1.014 74 E HN 0.106 nan 8.360 nan 0.000 0.427 75 P HA 0.093 nan 4.420 nan 0.000 0.267 75 P C -0.577 176.912 177.300 0.316 0.000 1.209 75 P CA 0.249 63.538 63.100 0.316 0.000 0.763 75 P CB 0.349 32.247 31.700 0.330 0.000 0.816 76 L N 6.653 127.980 121.223 0.174 0.000 2.399 76 L HA 0.244 4.588 4.340 0.006 0.000 0.266 76 L C -1.120 175.517 176.870 -0.388 0.000 1.114 76 L CA -2.027 52.815 54.840 0.003 0.000 0.804 76 L CB 0.535 42.594 42.059 -0.000 0.000 1.146 76 L HN 0.263 nan 8.230 nan 0.000 0.451 77 P HA -0.301 nan 4.420 nan 0.000 0.219 77 P C 1.331 178.124 177.300 -0.844 0.000 1.161 77 P CA 1.570 63.768 63.100 -1.502 0.000 0.909 77 P CB 0.102 31.406 31.700 -0.660 0.000 0.793 78 E N -0.004 119.960 120.200 -0.393 0.000 2.273 78 E HA -0.259 4.095 4.350 0.006 0.000 0.198 78 E C 1.341 177.857 176.600 -0.140 0.000 1.002 78 E CA 1.360 57.639 56.400 -0.202 0.000 0.828 78 E CB -0.330 29.315 29.700 -0.092 0.000 0.747 78 E HN 0.380 nan 8.360 nan 0.000 0.491 79 E N -0.919 119.216 120.200 -0.109 0.000 2.415 79 E HA -0.049 4.305 4.350 0.006 0.000 0.197 79 E C 1.310 177.901 176.600 -0.014 0.000 1.007 79 E CA -0.088 56.324 56.400 0.020 0.000 0.890 79 E CB 0.013 29.773 29.700 0.101 0.000 0.891 79 E HN 0.307 nan 8.360 nan 0.000 0.496 80 Y N 1.210 121.430 120.300 -0.133 0.000 2.271 80 Y HA -0.244 4.310 4.550 0.007 0.000 0.284 80 Y C 2.382 178.144 175.900 -0.230 0.000 1.189 80 Y CA 1.243 59.254 58.100 -0.148 0.000 1.229 80 Y CB -1.510 36.887 38.460 -0.105 0.000 0.973 80 Y HN 0.118 nan 8.280 nan 0.000 0.537 81 G N -0.268 108.416 108.800 -0.194 0.000 2.514 81 G HA2 -0.287 3.677 3.960 0.006 0.000 0.217 81 G HA3 -0.287 3.677 3.960 0.006 0.000 0.217 81 G C 1.412 176.042 174.900 -0.449 0.000 1.198 81 G CA 1.034 45.896 45.100 -0.396 0.000 0.780 81 G HN 0.393 nan 8.290 nan 0.000 0.565 82 F N 1.087 120.804 119.950 -0.387 0.000 2.449 82 F HA 0.118 4.648 4.527 0.006 0.000 0.299 82 F C 1.250 176.902 175.800 -0.247 0.000 1.092 82 F CA -0.089 57.663 58.000 -0.414 0.000 1.446 82 F CB -0.556 37.871 39.000 -0.955 0.000 1.084 82 F HN -0.058 nan 8.300 nan 0.000 0.567 83 L N 2.804 123.974 121.223 -0.089 0.000 2.462 83 L HA 0.203 4.547 4.340 0.006 0.000 0.272 83 L C 0.400 177.266 176.870 -0.007 0.000 1.166 83 L CA 0.212 55.042 54.840 -0.017 0.000 0.880 83 L CB 0.232 42.262 42.059 -0.048 0.000 1.142 83 L HN 0.232 nan 8.230 nan 0.000 0.473 84 R N 1.392 121.911 120.500 0.033 0.000 2.680 84 R HA 0.277 4.620 4.340 0.006 0.000 0.269 84 R C 0.179 176.490 176.300 0.018 0.000 1.026 84 R CA -0.909 55.201 56.100 0.018 0.000 0.889 84 R CB 1.369 31.690 30.300 0.035 0.000 1.241 84 R HN 0.467 nan 8.270 nan 0.000 0.463 85 E N 1.630 121.825 120.200 -0.009 0.000 2.086 85 E HA -0.177 4.177 4.350 0.006 0.000 0.200 85 E C 1.450 178.047 176.600 -0.004 0.000 1.012 85 E CA 2.264 58.647 56.400 -0.028 0.000 0.812 85 E CB -0.374 29.296 29.700 -0.050 0.000 0.743 85 E HN 0.832 nan 8.360 nan 0.000 0.453 86 G N 0.260 109.071 108.800 0.018 0.000 2.848 86 G HA2 -0.005 3.958 3.960 0.006 0.000 0.208 86 G HA3 -0.005 3.958 3.960 0.006 0.000 0.208 86 G C 0.200 175.134 174.900 0.058 0.000 1.152 86 G CA -0.214 44.908 45.100 0.036 0.000 0.789 86 G HN 0.157 nan 8.290 nan 0.000 0.531 87 L N 1.032 122.298 121.223 0.071 0.000 2.289 87 L HA 0.641 4.985 4.340 0.006 0.000 0.285 87 L C -0.463 176.460 176.870 0.087 0.000 1.049 87 L CA -1.453 53.444 54.840 0.095 0.000 0.804 87 L CB 1.509 43.655 42.059 0.144 0.000 1.195 87 L HN -0.002 nan 8.230 nan 0.000 0.428 88 I N 6.027 126.637 120.570 0.067 0.000 2.307 88 I HA 0.425 4.599 4.170 0.006 0.000 0.289 88 I C -1.434 174.709 176.117 0.044 0.000 1.021 88 I CA -0.384 60.936 61.300 0.035 0.000 1.224 88 I CB 1.072 39.063 38.000 -0.013 0.000 1.376 88 I HN 0.614 nan 8.210 nan 0.000 0.470 89 L N 8.594 129.855 121.223 0.063 0.000 2.265 89 L HA 0.571 4.915 4.340 0.006 0.000 0.289 89 L C -1.667 175.250 176.870 0.079 0.000 1.033 89 L CA -0.098 54.795 54.840 0.087 0.000 0.814 89 L CB 0.960 43.109 42.059 0.150 0.000 1.203 89 L HN 0.555 nan 8.230 nan 0.000 0.423 90 F N 5.144 125.002 119.950 -0.154 0.000 2.375 90 F HA 0.744 5.275 4.527 0.006 0.000 0.361 90 F C 0.004 175.453 175.800 -0.585 0.000 1.117 90 F CA -0.258 57.569 58.000 -0.289 0.000 1.037 90 F CB 1.021 39.938 39.000 -0.139 0.000 1.192 90 F HN 0.674 nan 8.300 nan 0.000 0.452 91 T N 4.046 118.143 114.554 -0.761 0.000 2.663 91 T HA 0.294 4.647 4.350 0.006 0.000 0.305 91 T C -1.874 172.281 174.700 -0.909 0.000 1.660 91 T CA -0.448 60.957 62.100 -1.159 0.000 0.976 91 T CB 0.326 68.971 68.868 -0.373 0.000 1.705 91 T HN 0.101 nan 8.240 nan 0.000 0.494 92 Y N 2.247 122.296 120.300 -0.418 0.000 2.436 92 Y HA 0.397 4.950 4.550 0.006 0.000 0.336 92 Y C 1.146 176.914 175.900 -0.220 0.000 1.049 92 Y CA -0.300 57.657 58.100 -0.238 0.000 1.294 92 Y CB 0.457 38.896 38.460 -0.035 0.000 1.179 92 Y HN 0.424 nan 8.280 nan 0.000 0.520 93 L N 1.546 122.701 121.223 -0.114 0.000 2.609 93 L HA 0.123 4.467 4.340 0.006 0.000 0.230 93 L C 0.039 176.932 176.870 0.038 0.000 1.064 93 L CA -0.147 54.678 54.840 -0.026 0.000 0.873 93 L CB -0.107 41.932 42.059 -0.033 0.000 1.139 93 L HN 0.722 nan 8.230 nan 0.000 0.490 94 H N 0.347 119.458 119.070 0.068 0.000 2.394 94 H HA -0.190 4.370 4.556 0.006 0.000 0.322 94 H C 1.211 176.578 175.328 0.064 0.000 1.012 94 H CA 0.035 56.108 56.048 0.041 0.000 1.084 94 H CB -1.338 28.444 29.762 0.033 0.000 1.597 94 H HN 0.268 nan 8.280 nan 0.000 0.375 95 L N -0.301 120.995 121.223 0.121 0.000 2.093 95 L HA -0.138 4.206 4.340 0.006 0.000 0.208 95 L C 2.604 179.679 176.870 0.342 0.000 1.085 95 L CA 1.166 56.120 54.840 0.190 0.000 0.755 95 L CB -0.377 41.763 42.059 0.135 0.000 0.904 95 L HN 0.693 nan 8.230 nan 0.000 0.435 96 A N -0.170 122.734 122.820 0.140 0.000 2.225 96 A HA 0.013 4.337 4.320 0.006 0.000 0.215 96 A C 2.099 179.648 177.584 -0.058 0.000 1.164 96 A CA 1.488 53.450 52.037 -0.125 0.000 0.710 96 A CB -0.406 18.491 19.000 -0.173 0.000 0.780 96 A HN 0.410 nan 8.150 nan 0.000 0.473 97 A N -1.656 121.261 122.820 0.161 0.000 2.431 97 A HA 0.316 4.639 4.320 0.006 0.000 0.239 97 A C 0.438 178.166 177.584 0.240 0.000 1.230 97 A CA 0.464 52.594 52.037 0.156 0.000 0.928 97 A CB 0.341 19.387 19.000 0.078 0.000 1.006 97 A HN 0.251 nan 8.150 nan 0.000 0.520 98 D N -0.252 120.350 120.400 0.337 0.000 2.429 98 D HA 0.186 4.829 4.640 0.006 0.000 0.255 98 D C 0.873 177.226 176.300 0.088 0.000 1.257 98 D CA -0.367 53.759 54.000 0.210 0.000 0.890 98 D CB 0.464 41.359 40.800 0.159 0.000 1.267 98 D HN 0.220 nan 8.370 nan 0.000 0.521 99 R N 1.526 121.985 120.500 -0.068 0.000 2.096 99 R HA -0.123 4.221 4.340 0.006 0.000 0.240 99 R C 1.994 178.072 176.300 -0.369 0.000 1.139 99 R CA 2.251 57.920 56.100 -0.718 0.000 0.952 99 R CB -0.341 29.534 30.300 -0.707 0.000 0.854 99 R HN 0.382 nan 8.270 nan 0.000 0.436 100 G N 1.018 109.729 108.800 -0.149 0.000 2.469 100 G HA2 -0.305 3.659 3.960 0.006 0.000 0.220 100 G HA3 -0.305 3.659 3.960 0.006 0.000 0.220 100 G C 1.279 176.100 174.900 -0.131 0.000 1.136 100 G CA 0.999 46.058 45.100 -0.069 0.000 0.759 100 G HN 0.355 nan 8.290 nan 0.000 0.562 101 L N 0.607 121.772 121.223 -0.096 0.000 2.072 101 L HA 0.079 4.422 4.340 0.006 0.000 0.205 101 L C 2.892 179.613 176.870 -0.249 0.000 1.079 101 L CA 2.505 57.215 54.840 -0.217 0.000 0.752 101 L CB -0.947 41.116 42.059 0.007 0.000 0.906 101 L HN 0.157 nan 8.230 nan 0.000 0.436 102 T N -0.051 114.393 114.554 -0.184 0.000 2.684 102 T HA -0.194 4.160 4.350 0.006 0.000 0.267 102 T C 1.643 176.227 174.700 -0.194 0.000 1.036 102 T CA 1.935 63.939 62.100 -0.161 0.000 1.148 102 T CB -0.259 68.481 68.868 -0.213 0.000 0.863 102 T HN 0.510 nan 8.240 nan 0.000 0.436 103 E N 1.337 121.390 120.200 -0.246 0.000 2.051 103 E HA -0.086 4.267 4.350 0.006 0.000 0.192 103 E C 2.628 179.107 176.600 -0.202 0.000 0.991 103 E CA 1.062 57.343 56.400 -0.198 0.000 0.799 103 E CB -0.302 29.285 29.700 -0.187 0.000 0.748 103 E HN 0.489 nan 8.360 nan 0.000 0.449 104 A N 1.224 123.862 122.820 -0.303 0.000 1.940 104 A HA -0.193 4.130 4.320 0.006 0.000 0.219 104 A C 2.170 179.576 177.584 -0.297 0.000 1.176 104 A CA 1.521 53.327 52.037 -0.386 0.000 0.631 104 A CB -0.427 18.031 19.000 -0.902 0.000 0.814 104 A HN 0.149 nan 8.150 nan 0.000 0.446 105 M N -1.066 118.380 119.600 -0.257 0.000 2.160 105 M HA 0.029 4.513 4.480 0.006 0.000 0.264 105 M C 2.116 178.359 176.300 -0.097 0.000 1.073 105 M CA 1.014 56.225 55.300 -0.149 0.000 1.142 105 M CB -0.316 32.222 32.600 -0.102 0.000 1.358 105 M HN 0.379 nan 8.290 nan 0.000 0.422 106 L N -0.338 120.831 121.223 -0.090 0.000 2.012 106 L HA -0.267 4.077 4.340 0.006 0.000 0.210 106 L C 2.620 179.449 176.870 -0.070 0.000 1.073 106 L CA 1.544 56.348 54.840 -0.060 0.000 0.748 106 L CB -0.657 41.371 42.059 -0.051 0.000 0.891 106 L HN 0.295 nan 8.230 nan 0.000 0.431 107 R N -0.126 120.322 120.500 -0.087 0.000 2.091 107 R HA -0.158 4.186 4.340 0.006 0.000 0.238 107 R C 2.477 178.733 176.300 -0.074 0.000 1.136 107 R CA 1.803 57.856 56.100 -0.079 0.000 0.959 107 R CB -0.561 29.687 30.300 -0.087 0.000 0.856 107 R HN 0.491 nan 8.270 nan 0.000 0.437 108 S N -0.566 115.083 115.700 -0.084 0.000 2.474 108 S HA -0.010 4.464 4.470 0.006 0.000 0.235 108 S C 1.607 176.171 174.600 -0.059 0.000 0.997 108 S CA 0.770 58.929 58.200 -0.069 0.000 0.949 108 S CB 0.025 63.182 63.200 -0.072 0.000 0.766 108 S HN 0.571 nan 8.310 nan 0.000 0.517 109 G N 0.503 109.263 108.800 -0.066 0.000 2.175 109 G HA2 -0.289 3.675 3.960 0.006 0.000 0.265 109 G HA3 -0.289 3.675 3.960 0.006 0.000 0.265 109 G C 0.276 175.128 174.900 -0.079 0.000 0.979 109 G CA 0.352 45.403 45.100 -0.082 0.000 0.663 109 G HN 0.959 nan 8.290 nan 0.000 0.533 110 V N 0.610 120.502 119.914 -0.036 0.000 3.432 110 V HA 0.580 4.704 4.120 0.006 0.000 0.304 110 V C 1.253 177.365 176.094 0.029 0.000 1.107 110 V CA 1.279 63.583 62.300 0.006 0.000 1.153 110 V CB 1.570 33.414 31.823 0.034 0.000 1.072 110 V HN 1.034 nan 8.190 nan 0.000 0.485 111 T N 3.760 118.364 114.554 0.083 0.000 2.929 111 T HA 0.607 4.961 4.350 0.006 0.000 0.331 111 T C -0.113 174.633 174.700 0.076 0.000 1.120 111 T CA 0.077 62.269 62.100 0.152 0.000 0.973 111 T CB -0.434 68.607 68.868 0.289 0.000 1.036 111 T HN 1.150 nan 8.240 nan 0.000 0.502 112 G N 4.660 113.496 108.800 0.060 0.000 2.322 112 G HA2 0.629 4.592 3.960 0.006 0.000 0.309 112 G HA3 0.629 4.592 3.960 0.006 0.000 0.309 112 G C -0.427 174.477 174.900 0.007 0.000 1.121 112 G CA -0.779 44.341 45.100 0.032 0.000 0.886 112 G HN 0.846 nan 8.290 nan 0.000 0.447 113 I N 2.085 122.645 120.570 -0.016 0.000 2.362 113 I HA 0.431 4.605 4.170 0.006 0.000 0.289 113 I C 0.531 176.684 176.117 0.059 0.000 0.994 113 I CA -0.823 60.464 61.300 -0.023 0.000 1.158 113 I CB 1.988 39.849 38.000 -0.232 0.000 1.315 113 I HN 0.505 nan 8.210 nan 0.000 0.451 114 A N 5.307 128.138 122.820 0.019 0.000 2.320 114 A HA 0.374 4.698 4.320 0.006 0.000 0.287 114 A C 0.300 177.915 177.584 0.052 0.000 1.181 114 A CA -0.268 51.746 52.037 -0.038 0.000 0.831 114 A CB 0.183 19.137 19.000 -0.077 0.000 1.102 114 A HN 0.676 nan 8.150 nan 0.000 0.513 115 Y N 1.570 121.823 120.300 -0.078 0.000 2.165 115 Y HA -0.212 4.342 4.550 0.006 0.000 0.286 115 Y C 2.506 178.388 175.900 -0.031 0.000 1.155 115 Y CA 1.982 59.965 58.100 -0.195 0.000 1.164 115 Y CB -0.244 37.844 38.460 -0.620 0.000 0.978 115 Y HN 0.828 nan 8.280 nan 0.000 0.513 116 E N 0.304 120.642 120.200 0.231 0.000 2.515 116 E HA -0.112 4.242 4.350 0.006 0.000 0.201 116 E C 1.045 177.697 176.600 0.086 0.000 1.071 116 E CA 1.488 57.988 56.400 0.168 0.000 0.880 116 E CB -0.794 28.962 29.700 0.092 0.000 0.828 116 E HN 0.592 nan 8.360 nan 0.000 0.540 117 T N -2.754 111.839 114.554 0.065 0.000 3.003 117 T HA 0.225 4.578 4.350 0.006 0.000 0.261 117 T C 0.676 175.425 174.700 0.082 0.000 1.003 117 T CA -0.282 61.867 62.100 0.081 0.000 0.917 117 T CB 0.020 68.922 68.868 0.056 0.000 1.084 117 T HN -0.051 nan 8.240 nan 0.000 0.522 118 V N 2.547 122.492 119.914 0.051 0.000 2.493 118 V HA 0.264 4.388 4.120 0.006 0.000 0.292 118 V C 0.008 176.119 176.094 0.027 0.000 1.016 118 V CA 0.262 62.557 62.300 -0.007 0.000 1.097 118 V CB 0.398 32.142 31.823 -0.131 0.000 0.947 118 V HN 0.624 nan 8.190 nan 0.000 0.479 119 Q N 4.588 124.411 119.800 0.038 0.000 2.305 119 Q HA 0.560 4.904 4.340 0.006 0.000 0.271 119 Q C -1.193 174.839 176.000 0.054 0.000 1.046 119 Q CA -0.748 55.086 55.803 0.052 0.000 0.798 119 Q CB 1.815 30.586 28.738 0.055 0.000 1.286 119 Q HN 0.701 nan 8.270 nan 0.000 0.435 120 L N 4.607 125.865 121.223 0.059 0.000 2.466 120 L HA 0.291 4.635 4.340 0.006 0.000 0.257 120 L C -1.584 175.310 176.870 0.040 0.000 1.189 120 L CA -1.773 53.102 54.840 0.057 0.000 0.813 120 L CB 0.163 42.257 42.059 0.059 0.000 1.118 120 L HN 0.642 nan 8.230 nan 0.000 0.471 121 P HA -0.192 nan 4.420 nan 0.000 0.215 121 P C 0.749 178.061 177.300 0.020 0.000 1.157 121 P CA 1.273 64.388 63.100 0.025 0.000 0.874 121 P CB -0.011 31.703 31.700 0.023 0.000 0.790 122 D N -1.765 118.646 120.400 0.019 0.000 2.378 122 D HA -0.009 4.635 4.640 0.006 0.000 0.227 122 D C 1.460 177.769 176.300 0.015 0.000 1.012 122 D CA 1.154 55.161 54.000 0.012 0.000 0.905 122 D CB -0.868 39.936 40.800 0.007 0.000 0.895 122 D HN 0.310 nan 8.370 nan 0.000 0.532 123 G N -0.175 108.638 108.800 0.022 0.000 2.213 123 G HA2 -0.255 3.709 3.960 0.006 0.000 0.226 123 G HA3 -0.255 3.709 3.960 0.006 0.000 0.226 123 G C 0.521 175.440 174.900 0.032 0.000 0.992 123 G CA 0.352 45.467 45.100 0.025 0.000 0.632 123 G HN 0.826 nan 8.290 nan 0.000 0.511 124 T N -0.198 114.376 114.554 0.033 0.000 2.926 124 T HA 0.540 4.894 4.350 0.006 0.000 0.307 124 T C 0.509 175.241 174.700 0.053 0.000 1.059 124 T CA -0.124 62.001 62.100 0.040 0.000 1.122 124 T CB 1.200 70.090 68.868 0.037 0.000 0.972 124 T HN 0.626 nan 8.240 nan 0.000 0.545 125 L N 5.241 126.499 121.223 0.059 0.000 2.360 125 L HA 0.295 4.639 4.340 0.006 0.000 0.265 125 L C -1.108 175.807 176.870 0.074 0.000 1.066 125 L CA -2.173 52.709 54.840 0.070 0.000 0.929 125 L CB 1.202 43.309 42.059 0.080 0.000 1.306 125 L HN 0.603 nan 8.230 nan 0.000 0.434 126 P HA -0.190 nan 4.420 nan 0.000 0.218 126 P C 1.082 178.424 177.300 0.071 0.000 1.146 126 P CA 1.343 64.496 63.100 0.089 0.000 0.813 126 P CB 0.396 32.181 31.700 0.141 0.000 0.778 127 L N -1.925 119.327 121.223 0.048 0.000 2.628 127 L HA 0.142 4.486 4.340 0.006 0.000 0.229 127 L C 2.004 178.922 176.870 0.079 0.000 1.137 127 L CA -0.039 54.784 54.840 -0.029 0.000 0.909 127 L CB -0.144 41.817 42.059 -0.163 0.000 1.137 127 L HN -0.021 nan 8.230 nan 0.000 0.470 128 L N -1.852 119.450 121.223 0.132 0.000 2.685 128 L HA 0.152 4.496 4.340 0.006 0.000 0.235 128 L C 2.001 178.936 176.870 0.108 0.000 1.070 128 L CA 0.849 55.795 54.840 0.177 0.000 0.888 128 L CB 0.305 42.459 42.059 0.158 0.000 1.203 128 L HN -0.156 nan 8.230 nan 0.000 0.499 129 V N 1.533 121.496 119.914 0.081 0.000 2.282 129 V HA -0.217 3.907 4.120 0.006 0.000 0.249 129 V C -0.223 175.907 176.094 0.060 0.000 1.057 129 V CA 2.513 64.851 62.300 0.062 0.000 1.032 129 V CB -1.751 30.103 31.823 0.053 0.000 0.645 129 V HN 0.309 nan 8.190 nan 0.000 0.447 130 P HA -0.193 nan 4.420 nan 0.000 0.216 130 P C 1.934 179.272 177.300 0.064 0.000 1.157 130 P CA 1.664 64.796 63.100 0.054 0.000 0.880 130 P CB -0.151 31.574 31.700 0.042 0.000 0.791 131 M N -1.279 118.369 119.600 0.079 0.000 2.229 131 M HA -0.057 4.427 4.480 0.006 0.000 0.264 131 M C 2.003 178.335 176.300 0.053 0.000 1.063 131 M CA 1.602 56.944 55.300 0.071 0.000 1.114 131 M CB -1.760 30.881 32.600 0.069 0.000 1.387 131 M HN -0.098 nan 8.290 nan 0.000 0.420 132 S N 0.412 116.143 115.700 0.052 0.000 2.382 132 S HA -0.136 4.338 4.470 0.006 0.000 0.228 132 S C 1.846 176.475 174.600 0.048 0.000 1.027 132 S CA 1.140 59.367 58.200 0.046 0.000 0.991 132 S CB -0.188 63.040 63.200 0.046 0.000 0.823 132 S HN 0.513 nan 8.310 nan 0.000 0.469 133 E N 0.599 120.829 120.200 0.050 0.000 2.031 133 E HA -0.132 4.221 4.350 0.006 0.000 0.193 133 E C 2.373 179.003 176.600 0.049 0.000 0.994 133 E CA 1.476 57.906 56.400 0.050 0.000 0.800 133 E CB -0.281 29.447 29.700 0.048 0.000 0.752 133 E HN 0.481 nan 8.360 nan 0.000 0.447 134 V N -0.574 119.371 119.914 0.051 0.000 2.427 134 V HA -0.139 3.985 4.120 0.006 0.000 0.248 134 V C 2.187 178.310 176.094 0.048 0.000 1.051 134 V CA 1.727 64.057 62.300 0.050 0.000 1.048 134 V CB -0.682 31.174 31.823 0.056 0.000 0.666 134 V HN 0.243 nan 8.190 nan 0.000 0.456 135 A N 1.268 124.118 122.820 0.050 0.000 1.892 135 A HA -0.041 4.283 4.320 0.006 0.000 0.218 135 A C 2.441 180.053 177.584 0.046 0.000 1.188 135 A CA 2.388 54.455 52.037 0.051 0.000 0.631 135 A CB -1.677 17.352 19.000 0.048 0.000 0.822 135 A HN 0.799 nan 8.150 nan 0.000 0.447 136 G N -0.724 108.103 108.800 0.046 0.000 2.421 136 G HA2 -0.224 3.740 3.960 0.006 0.000 0.216 136 G HA3 -0.224 3.740 3.960 0.006 0.000 0.216 136 G C 1.644 176.567 174.900 0.039 0.000 1.171 136 G CA 0.801 45.928 45.100 0.044 0.000 0.775 136 G HN 0.418 nan 8.290 nan 0.000 0.543 137 R N -0.284 120.239 120.500 0.040 0.000 2.120 137 R HA 0.084 4.428 4.340 0.006 0.000 0.234 137 R C 2.509 178.822 176.300 0.021 0.000 1.123 137 R CA 0.700 56.819 56.100 0.033 0.000 0.975 137 R CB -0.620 29.700 30.300 0.033 0.000 0.866 137 R HN 0.329 nan 8.270 nan 0.000 0.446 138 M N 0.045 119.659 119.600 0.024 0.000 2.156 138 M HA 0.027 4.511 4.480 0.006 0.000 0.264 138 M C 2.328 178.626 176.300 -0.002 0.000 1.067 138 M CA 1.220 56.528 55.300 0.014 0.000 1.131 138 M CB -1.083 31.536 32.600 0.031 0.000 1.368 138 M HN 0.082 nan 8.290 nan 0.000 0.416 139 A N 1.886 124.712 122.820 0.010 0.000 1.882 139 A HA -0.202 4.122 4.320 0.006 0.000 0.220 139 A C -0.213 177.358 177.584 -0.022 0.000 1.253 139 A CA 2.525 54.562 52.037 0.001 0.000 0.664 139 A CB -2.433 16.578 19.000 0.018 0.000 0.838 139 A HN 0.385 nan 8.150 nan 0.000 0.460 140 P HA -0.177 nan 4.420 nan 0.000 0.221 140 P C 1.549 178.828 177.300 -0.036 0.000 1.150 140 P CA 1.645 64.730 63.100 -0.025 0.000 0.800 140 P CB -0.196 31.492 31.700 -0.021 0.000 0.787 141 Q N 0.264 120.042 119.800 -0.036 0.000 2.119 141 Q HA -0.083 4.261 4.340 0.006 0.000 0.201 141 Q C 1.993 177.948 176.000 -0.075 0.000 0.972 141 Q CA 1.400 57.175 55.803 -0.047 0.000 0.847 141 Q CB -0.373 28.345 28.738 -0.034 0.000 0.903 141 Q HN 0.007 nan 8.270 nan 0.000 0.433 142 V N 0.433 120.291 119.914 -0.094 0.000 2.453 142 V HA -0.121 4.003 4.120 0.006 0.000 0.247 142 V C 2.258 178.313 176.094 -0.065 0.000 1.048 142 V CA 1.689 63.899 62.300 -0.149 0.000 1.049 142 V CB -0.756 30.869 31.823 -0.329 0.000 0.672 142 V HN 0.624 nan 8.190 nan 0.000 0.457 143 G N -0.180 108.591 108.800 -0.049 0.000 2.421 143 G HA2 -0.221 3.743 3.960 0.006 0.000 0.216 143 G HA3 -0.221 3.743 3.960 0.006 0.000 0.216 143 G C 1.804 176.705 174.900 0.002 0.000 1.171 143 G CA 1.014 46.118 45.100 0.005 0.000 0.775 143 G HN 0.580 nan 8.290 nan 0.000 0.543 144 A N 0.350 123.147 122.820 -0.038 0.000 1.917 144 A HA -0.189 4.135 4.320 0.006 0.000 0.219 144 A C 2.298 179.827 177.584 -0.092 0.000 1.182 144 A CA 2.220 54.225 52.037 -0.053 0.000 0.633 144 A CB -0.610 18.355 19.000 -0.058 0.000 0.819 144 A HN 0.492 nan 8.150 nan 0.000 0.448 145 Q N -1.587 118.119 119.800 -0.156 0.000 2.061 145 Q HA -0.180 4.163 4.340 0.006 0.000 0.204 145 Q C 1.339 177.073 176.000 -0.444 0.000 0.984 145 Q CA 1.851 57.464 55.803 -0.318 0.000 0.846 145 Q CB -0.197 28.282 28.738 -0.432 0.000 0.902 145 Q HN 0.635 nan 8.270 nan 0.000 0.421 146 F N -0.066 119.840 119.950 -0.073 0.000 2.811 146 F HA 0.079 4.610 4.527 0.006 0.000 0.301 146 F C 1.474 177.255 175.800 -0.032 0.000 1.151 146 F CA 0.335 58.311 58.000 -0.041 0.000 1.412 146 F CB 0.259 39.239 39.000 -0.034 0.000 1.113 146 F HN 0.094 nan 8.300 nan 0.000 0.579 147 L N -0.709 120.534 121.223 0.034 0.000 2.509 147 L HA 0.057 4.401 4.340 0.006 0.000 0.222 147 L C 0.673 177.539 176.870 -0.008 0.000 1.123 147 L CA 0.269 55.121 54.840 0.020 0.000 0.856 147 L CB -0.113 41.946 42.059 -0.000 0.000 0.985 147 L HN -0.034 nan 8.230 nan 0.000 0.456 148 E N 0.296 120.467 120.200 -0.047 0.000 2.384 148 E HA -0.105 4.249 4.350 0.006 0.000 0.266 148 E C 0.671 177.256 176.600 -0.026 0.000 1.012 148 E CA -0.190 56.177 56.400 -0.055 0.000 0.901 148 E CB 1.248 30.887 29.700 -0.102 0.000 0.967 148 E HN -0.063 nan 8.360 nan 0.000 0.435 149 K N 4.941 125.332 120.400 -0.015 0.000 2.044 149 K HA -0.156 4.168 4.320 0.006 0.000 0.210 149 K C -1.044 175.559 176.600 0.006 0.000 1.049 149 K CA 1.802 58.090 56.287 0.001 0.000 0.927 149 K CB -1.028 31.472 32.500 -0.001 0.000 0.713 149 K HN 0.312 nan 8.250 nan 0.000 0.443 150 P HA -0.138 nan 4.420 nan 0.000 0.219 150 P C 0.289 177.596 177.300 0.011 0.000 1.146 150 P CA 1.295 64.393 63.100 -0.003 0.000 0.808 150 P CB 0.089 31.776 31.700 -0.021 0.000 0.779 151 K N -1.615 118.784 120.400 -0.001 0.000 2.458 151 K HA 0.229 4.553 4.320 0.006 0.000 0.194 151 K C 1.357 178.046 176.600 0.148 0.000 1.024 151 K CA 0.795 57.113 56.287 0.052 0.000 1.108 151 K CB -0.501 31.937 32.500 -0.104 0.000 0.846 151 K HN 0.214 nan 8.250 nan 0.000 0.518 152 G N 0.711 109.564 108.800 0.090 0.000 2.175 152 G HA2 -0.226 3.738 3.960 0.006 0.000 0.244 152 G HA3 -0.226 3.738 3.960 0.006 0.000 0.244 152 G C 0.527 175.475 174.900 0.079 0.000 0.982 152 G CA -0.001 45.152 45.100 0.089 0.000 0.641 152 G HN 0.546 nan 8.290 nan 0.000 0.527 153 G N -1.046 107.800 108.800 0.077 0.000 2.580 153 G HA2 0.501 4.465 3.960 0.006 0.000 0.278 153 G HA3 0.501 4.465 3.960 0.006 0.000 0.278 153 G C 0.860 175.780 174.900 0.032 0.000 1.212 153 G CA 0.381 45.517 45.100 0.059 0.000 0.939 153 G HN 0.397 nan 8.290 nan 0.000 0.513 154 R N -0.485 120.029 120.500 0.024 0.000 2.170 154 R HA -0.057 4.287 4.340 0.006 0.000 0.242 154 R C 1.609 177.914 176.300 0.008 0.000 1.145 154 R CA 1.392 57.501 56.100 0.014 0.000 0.984 154 R CB -0.467 29.839 30.300 0.010 0.000 0.869 154 R HN 1.248 nan 8.270 nan 0.000 0.455 155 G N 0.083 108.885 108.800 0.004 0.000 2.248 155 G HA2 -0.208 3.756 3.960 0.006 0.000 0.252 155 G HA3 -0.208 3.756 3.960 0.006 0.000 0.252 155 G C -0.299 174.596 174.900 -0.009 0.000 1.085 155 G CA 0.184 45.281 45.100 -0.005 0.000 0.845 155 G HN 0.466 nan 8.290 nan 0.000 0.494 156 V N -2.896 117.012 119.914 -0.010 0.000 3.001 156 V HA 0.914 5.037 4.120 0.006 0.000 0.314 156 V C 0.086 176.169 176.094 -0.019 0.000 1.099 156 V CA -1.883 60.409 62.300 -0.013 0.000 0.989 156 V CB 2.189 34.006 31.823 -0.009 0.000 1.040 156 V HN 0.617 nan 8.190 nan 0.000 0.434 157 L N 2.657 123.868 121.223 -0.020 0.000 2.276 157 L HA 0.485 4.829 4.340 0.006 0.000 0.286 157 L C 0.977 177.833 176.870 -0.024 0.000 1.061 157 L CA -0.086 54.739 54.840 -0.024 0.000 0.807 157 L CB 0.841 42.886 42.059 -0.023 0.000 1.177 157 L HN 0.814 nan 8.230 nan 0.000 0.429 158 L N 3.766 124.972 121.223 -0.027 0.000 2.089 158 L HA -0.186 4.158 4.340 0.006 0.000 0.213 158 L C 1.621 178.474 176.870 -0.029 0.000 1.079 158 L CA 1.762 56.586 54.840 -0.028 0.000 0.758 158 L CB -0.441 41.599 42.059 -0.032 0.000 0.891 158 L HN 0.920 nan 8.230 nan 0.000 0.433 159 G N -1.849 106.934 108.800 -0.028 0.000 3.277 159 G HA2 0.406 4.369 3.960 0.006 0.000 0.243 159 G HA3 0.406 4.369 3.960 0.006 0.000 0.243 159 G C 0.876 175.762 174.900 -0.024 0.000 1.107 159 G CA 0.398 45.482 45.100 -0.027 0.000 0.771 159 G HN 0.547 nan 8.290 nan 0.000 0.544 160 G N -0.472 108.315 108.800 -0.022 0.000 2.564 160 G HA2 0.052 4.016 3.960 0.006 0.000 0.273 160 G HA3 0.052 4.016 3.960 0.006 0.000 0.273 160 G C 0.057 174.946 174.900 -0.018 0.000 1.242 160 G CA 1.022 46.111 45.100 -0.019 0.000 0.951 160 G HN 1.562 nan 8.290 nan 0.000 0.564 161 V N -4.513 115.391 119.914 -0.017 0.000 3.147 161 V HA 0.752 4.876 4.120 0.006 0.000 0.306 161 V C -2.741 173.344 176.094 -0.014 0.000 1.209 161 V CA -1.809 60.482 62.300 -0.015 0.000 1.023 161 V CB 1.586 33.400 31.823 -0.014 0.000 1.059 161 V HN 0.802 nan 8.190 nan 0.000 0.435 162 P HA 0.296 nan 4.420 nan 0.000 0.260 162 P C 1.025 178.318 177.300 -0.012 0.000 1.172 162 P CA 2.242 65.334 63.100 -0.013 0.000 0.760 162 P CB 0.388 32.081 31.700 -0.011 0.000 0.773 163 G N 1.464 110.256 108.800 -0.012 0.000 2.234 163 G HA2 -0.196 3.767 3.960 0.006 0.000 0.235 163 G HA3 -0.196 3.767 3.960 0.006 0.000 0.235 163 G C -0.074 174.819 174.900 -0.013 0.000 0.997 163 G CA -0.118 44.975 45.100 -0.012 0.000 0.623 163 G HN 0.548 nan 8.290 nan 0.000 0.514 164 V N 1.732 121.638 119.914 -0.014 0.000 2.407 164 V HA 0.774 4.898 4.120 0.006 0.000 0.291 164 V C 0.847 176.931 176.094 -0.017 0.000 1.018 164 V CA -0.570 61.722 62.300 -0.014 0.000 0.842 164 V CB 1.140 32.955 31.823 -0.013 0.000 0.996 164 V HN 1.295 nan 8.190 nan 0.000 0.426 165 A N 8.463 131.272 122.820 -0.018 0.000 2.587 165 A HA 0.383 4.707 4.320 0.006 0.000 0.233 165 A C -1.540 176.031 177.584 -0.021 0.000 1.049 165 A CA -0.255 51.770 52.037 -0.021 0.000 0.754 165 A CB -0.341 18.646 19.000 -0.023 0.000 0.977 165 A HN 0.677 nan 8.150 nan 0.000 0.509 166 P HA 0.394 nan 4.420 nan 0.000 0.274 166 P C 0.005 177.290 177.300 -0.024 0.000 1.246 166 P CA 0.062 63.147 63.100 -0.025 0.000 0.795 166 P CB 0.845 32.527 31.700 -0.029 0.000 1.006 167 A N 1.085 123.891 122.820 -0.023 0.000 2.267 167 A HA 0.408 4.732 4.320 0.006 0.000 0.271 167 A C 0.337 177.909 177.584 -0.021 0.000 1.131 167 A CA -0.239 51.787 52.037 -0.019 0.000 0.818 167 A CB -0.251 18.738 19.000 -0.017 0.000 1.118 167 A HN 0.526 nan 8.150 nan 0.000 0.501 168 S N -0.664 115.028 115.700 -0.013 0.000 2.433 168 S HA 0.535 5.009 4.470 0.006 0.000 0.310 168 S C -1.025 173.566 174.600 -0.015 0.000 1.097 168 S CA -0.518 57.675 58.200 -0.012 0.000 1.103 168 S CB 0.445 63.651 63.200 0.010 0.000 0.992 168 S HN 0.711 nan 8.310 nan 0.000 0.469 169 V N 6.156 126.053 119.914 -0.027 0.000 2.378 169 V HA 0.470 4.593 4.120 0.006 0.000 0.288 169 V C -0.420 175.656 176.094 -0.031 0.000 1.016 169 V CA -0.632 61.650 62.300 -0.031 0.000 0.840 169 V CB 1.611 33.409 31.823 -0.042 0.000 0.994 169 V HN 0.758 nan 8.190 nan 0.000 0.431 170 V N 6.892 126.793 119.914 -0.022 0.000 2.398 170 V HA 0.521 4.644 4.120 0.006 0.000 0.286 170 V C -0.150 175.934 176.094 -0.017 0.000 1.026 170 V CA -0.375 61.915 62.300 -0.017 0.000 0.868 170 V CB 1.786 33.604 31.823 -0.009 0.000 0.982 170 V HN 0.671 nan 8.190 nan 0.000 0.443 171 I N 5.923 126.484 120.570 -0.014 0.000 2.382 171 I HA 0.395 4.568 4.170 0.006 0.000 0.286 171 I C -0.542 175.579 176.117 0.006 0.000 1.002 171 I CA -0.444 60.853 61.300 -0.005 0.000 1.135 171 I CB 1.702 39.699 38.000 -0.005 0.000 1.288 171 I HN 0.344 nan 8.210 nan 0.000 0.448 172 L N 6.685 127.913 121.223 0.008 0.000 2.268 172 L HA 0.634 4.978 4.340 0.006 0.000 0.289 172 L C 0.493 177.377 176.870 0.022 0.000 1.064 172 L CA -0.264 54.584 54.840 0.014 0.000 0.824 172 L CB 0.643 42.707 42.059 0.009 0.000 1.202 172 L HN 0.911 nan 8.230 nan 0.000 0.433 173 G N 1.941 110.759 108.800 0.029 0.000 3.367 173 G HA2 -0.019 3.945 3.960 0.006 0.000 0.686 173 G HA3 -0.019 3.945 3.960 0.006 0.000 0.686 173 G C 0.094 175.023 174.900 0.048 0.000 1.146 173 G CA -0.486 44.636 45.100 0.037 0.000 0.913 173 G HN 0.817 nan 8.290 nan 0.000 0.554 174 G N 0.703 109.538 108.800 0.058 0.000 3.609 174 G HA2 0.630 4.594 3.960 0.006 0.000 0.280 174 G HA3 0.630 4.594 3.960 0.006 0.000 0.280 174 G C 1.056 176.005 174.900 0.081 0.000 1.155 174 G CA 0.999 46.147 45.100 0.079 0.000 0.876 174 G HN 1.307 nan 8.290 nan 0.000 0.535 175 G N 0.065 108.903 108.800 0.063 0.000 2.468 175 G HA2 0.266 4.230 3.960 0.006 0.000 0.264 175 G HA3 0.266 4.230 3.960 0.006 0.000 0.264 175 G C 1.239 176.178 174.900 0.065 0.000 1.460 175 G CA 0.672 45.805 45.100 0.056 0.000 1.060 175 G HN 0.092 nan 8.290 nan 0.000 0.543 176 T N -0.521 114.066 114.554 0.054 0.000 2.708 176 T HA -0.144 4.210 4.350 0.006 0.000 0.266 176 T C 2.539 177.276 174.700 0.061 0.000 1.037 176 T CA 1.411 63.544 62.100 0.056 0.000 1.146 176 T CB -0.289 68.607 68.868 0.047 0.000 0.865 176 T HN 0.109 nan 8.240 nan 0.000 0.435 177 V N 1.314 121.260 119.914 0.054 0.000 2.270 177 V HA -0.089 4.035 4.120 0.006 0.000 0.245 177 V C 2.890 179.019 176.094 0.058 0.000 1.043 177 V CA 2.045 64.376 62.300 0.052 0.000 1.014 177 V CB -1.373 30.476 31.823 0.044 0.000 0.645 177 V HN 0.599 nan 8.190 nan 0.000 0.447 178 G N -0.542 108.294 108.800 0.059 0.000 2.440 178 G HA2 -0.267 3.697 3.960 0.006 0.000 0.218 178 G HA3 -0.267 3.697 3.960 0.006 0.000 0.218 178 G C 1.697 176.652 174.900 0.091 0.000 1.154 178 G CA 1.651 46.789 45.100 0.063 0.000 0.767 178 G HN 0.470 nan 8.290 nan 0.000 0.552 179 T N 1.070 115.696 114.554 0.120 0.000 2.746 179 T HA -0.139 4.215 4.350 0.006 0.000 0.267 179 T C 2.286 177.098 174.700 0.187 0.000 1.039 179 T CA 1.606 63.816 62.100 0.184 0.000 1.142 179 T CB -0.340 68.624 68.868 0.159 0.000 0.866 179 T HN 0.395 nan 8.240 nan 0.000 0.444 180 N N 1.104 119.877 118.700 0.121 0.000 2.270 180 N HA 0.096 4.839 4.740 0.006 0.000 0.181 180 N C 2.057 177.618 175.510 0.085 0.000 1.016 180 N CA 0.886 53.998 53.050 0.103 0.000 0.870 180 N CB -0.233 38.297 38.487 0.072 0.000 0.979 180 N HN 0.367 nan 8.380 nan 0.000 0.431 181 A N 0.902 123.762 122.820 0.067 0.000 1.933 181 A HA 0.002 4.326 4.320 0.006 0.000 0.218 181 A C 2.282 179.879 177.584 0.023 0.000 1.175 181 A CA 1.664 53.723 52.037 0.037 0.000 0.628 181 A CB -0.930 18.086 19.000 0.027 0.000 0.814 181 A HN 0.323 nan 8.150 nan 0.000 0.444 182 A N 0.078 122.923 122.820 0.041 0.000 1.858 182 A HA -0.192 4.132 4.320 0.006 0.000 0.216 182 A C 2.091 179.644 177.584 -0.051 0.000 1.190 182 A CA 1.959 53.970 52.037 -0.043 0.000 0.617 182 A CB -0.533 18.461 19.000 -0.009 0.000 0.827 182 A HN 0.532 nan 8.150 nan 0.000 0.443 183 K N -0.481 120.023 120.400 0.174 0.000 2.044 183 K HA -0.151 4.172 4.320 0.006 0.000 0.210 183 K C 1.804 178.446 176.600 0.069 0.000 1.049 183 K CA 1.669 58.085 56.287 0.215 0.000 0.927 183 K CB -0.341 32.293 32.500 0.224 0.000 0.713 183 K HN 0.420 nan 8.250 nan 0.000 0.443 184 I N 0.891 121.485 120.570 0.041 0.000 2.202 184 I HA -0.176 3.998 4.170 0.006 0.000 0.242 184 I C 2.490 178.596 176.117 -0.018 0.000 1.091 184 I CA 1.278 62.585 61.300 0.012 0.000 1.368 184 I CB -1.519 36.487 38.000 0.011 0.000 1.058 184 I HN 0.115 nan 8.210 nan 0.000 0.410 185 A N 1.033 123.830 122.820 -0.037 0.000 1.908 185 A HA -0.200 4.124 4.320 0.006 0.000 0.218 185 A C 2.461 179.999 177.584 -0.075 0.000 1.181 185 A CA 1.411 53.414 52.037 -0.057 0.000 0.627 185 A CB -0.924 18.034 19.000 -0.069 0.000 0.818 185 A HN 0.400 nan 8.150 nan 0.000 0.445 186 L N -0.707 120.450 121.223 -0.110 0.000 1.970 186 L HA -0.160 4.183 4.340 0.006 0.000 0.212 186 L C 2.698 179.534 176.870 -0.057 0.000 1.071 186 L CA 1.804 56.572 54.840 -0.121 0.000 0.751 186 L CB -0.987 40.960 42.059 -0.187 0.000 0.889 186 L HN 0.476 nan 8.230 nan 0.000 0.432 187 G N -0.305 108.479 108.800 -0.027 0.000 2.469 187 G HA2 -0.320 3.644 3.960 0.006 0.000 0.220 187 G HA3 -0.320 3.644 3.960 0.006 0.000 0.220 187 G C 1.444 176.333 174.900 -0.019 0.000 1.136 187 G CA 0.946 46.040 45.100 -0.010 0.000 0.759 187 G HN 0.385 nan 8.290 nan 0.000 0.562 188 M N 0.484 120.068 119.600 -0.026 0.000 2.659 188 M HA 0.205 4.689 4.480 0.006 0.000 0.243 188 M C 1.850 178.132 176.300 -0.031 0.000 1.111 188 M CA 0.716 56.000 55.300 -0.027 0.000 1.070 188 M CB 0.294 32.877 32.600 -0.029 0.000 1.525 188 M HN 0.395 nan 8.290 nan 0.000 0.517 189 G N 0.496 109.275 108.800 -0.035 0.000 2.157 189 G HA2 -0.212 3.752 3.960 0.006 0.000 0.248 189 G HA3 -0.212 3.752 3.960 0.006 0.000 0.248 189 G C 0.193 175.067 174.900 -0.043 0.000 0.979 189 G CA 0.046 45.124 45.100 -0.036 0.000 0.650 189 G HN 0.679 nan 8.290 nan 0.000 0.529 190 A N -0.175 122.615 122.820 -0.050 0.000 2.366 190 A HA 0.635 4.959 4.320 0.006 0.000 0.249 190 A C 0.732 178.278 177.584 -0.063 0.000 1.084 190 A CA 0.666 52.672 52.037 -0.051 0.000 0.794 190 A CB 0.402 19.372 19.000 -0.050 0.000 1.034 190 A HN 0.783 nan 8.150 nan 0.000 0.491 191 Q N 1.585 121.353 119.800 -0.054 0.000 2.324 191 Q HA 0.378 4.722 4.340 0.006 0.000 0.257 191 Q C -1.314 174.644 176.000 -0.069 0.000 1.080 191 Q CA -0.194 55.574 55.803 -0.059 0.000 0.907 191 Q CB 0.284 28.995 28.738 -0.044 0.000 1.274 191 Q HN 0.475 nan 8.270 nan 0.000 0.434 192 V N 4.408 124.261 119.914 -0.101 0.000 2.383 192 V HA 0.265 4.389 4.120 0.006 0.000 0.275 192 V C 0.292 176.322 176.094 -0.106 0.000 1.036 192 V CA -0.386 61.842 62.300 -0.119 0.000 0.889 192 V CB 1.302 33.006 31.823 -0.198 0.000 0.985 192 V HN 0.793 nan 8.190 nan 0.000 0.459 193 T N 6.468 120.980 114.554 -0.069 0.000 2.792 193 T HA 0.691 5.045 4.350 0.006 0.000 0.280 193 T C -0.919 173.760 174.700 -0.036 0.000 0.990 193 T CA -0.431 61.642 62.100 -0.045 0.000 0.960 193 T CB 0.920 69.778 68.868 -0.018 0.000 0.939 193 T HN 0.570 nan 8.240 nan 0.000 0.439 194 I N 5.390 125.945 120.570 -0.026 0.000 2.465 194 I HA 0.622 4.795 4.170 0.006 0.000 0.291 194 I C -1.754 174.374 176.117 0.018 0.000 1.014 194 I CA -1.320 59.977 61.300 -0.004 0.000 1.093 194 I CB 1.295 39.296 38.000 0.002 0.000 1.267 194 I HN 0.627 nan 8.210 nan 0.000 0.431 195 L N 7.147 128.384 121.223 0.023 0.000 2.342 195 L HA 0.708 5.052 4.340 0.006 0.000 0.271 195 L C -0.563 176.330 176.870 0.038 0.000 1.008 195 L CA -0.427 54.432 54.840 0.031 0.000 0.818 195 L CB 1.603 43.678 42.059 0.026 0.000 1.296 195 L HN 0.504 nan 8.230 nan 0.000 0.427 196 D N 0.142 120.570 120.400 0.046 0.000 2.623 196 D HA 0.225 4.869 4.640 0.006 0.000 0.241 196 D C -0.090 176.242 176.300 0.054 0.000 1.241 196 D CA -0.434 53.595 54.000 0.048 0.000 0.788 196 D CB 2.912 43.745 40.800 0.054 0.000 1.413 196 D HN 0.231 nan 8.370 nan 0.000 0.429 197 V N 1.723 121.666 119.914 0.049 0.000 2.719 197 V HA -0.016 4.108 4.120 0.006 0.000 0.252 197 V C 1.205 177.340 176.094 0.067 0.000 1.065 197 V CA 0.686 63.017 62.300 0.051 0.000 1.086 197 V CB -0.421 31.425 31.823 0.038 0.000 0.700 197 V HN 0.464 nan 8.190 nan 0.000 0.467 198 N N -0.190 118.550 118.700 0.067 0.000 2.422 198 N HA 0.019 4.762 4.740 0.006 0.000 0.264 198 N C 0.982 176.555 175.510 0.105 0.000 1.063 198 N CA -0.044 53.053 53.050 0.079 0.000 0.959 198 N CB 0.733 39.252 38.487 0.054 0.000 1.087 198 N HN 0.392 nan 8.380 nan 0.000 0.483 199 H N 4.119 123.209 119.070 0.034 0.000 2.363 199 H HA -0.002 4.558 4.556 0.006 0.000 0.301 199 H C 0.956 176.314 175.328 0.049 0.000 1.074 199 H CA 1.398 57.469 56.048 0.039 0.000 1.354 199 H CB 0.697 30.478 29.762 0.030 0.000 1.397 199 H HN 0.576 nan 8.280 nan 0.000 0.516 200 K N 0.219 120.640 120.400 0.034 0.000 2.152 200 K HA -0.170 4.154 4.320 0.006 0.000 0.206 200 K C 2.356 178.953 176.600 -0.004 0.000 1.048 200 K CA 1.055 57.338 56.287 -0.006 0.000 0.933 200 K CB 0.074 32.592 32.500 0.030 0.000 0.721 200 K HN 0.034 nan 8.250 nan 0.000 0.447 201 R N 1.315 121.824 120.500 0.016 0.000 2.090 201 R HA 0.022 4.366 4.340 0.006 0.000 0.228 201 R C 1.877 178.220 176.300 0.072 0.000 1.110 201 R CA 1.059 57.200 56.100 0.067 0.000 0.973 201 R CB -0.359 29.977 30.300 0.059 0.000 0.869 201 R HN 0.133 nan 8.270 nan 0.000 0.440 202 L N 0.048 121.258 121.223 -0.021 0.000 2.109 202 L HA -0.137 4.207 4.340 0.006 0.000 0.207 202 L C 2.375 179.190 176.870 -0.092 0.000 1.086 202 L CA 1.393 56.205 54.840 -0.047 0.000 0.760 202 L CB -0.416 41.595 42.059 -0.079 0.000 0.910 202 L HN 0.315 nan 8.230 nan 0.000 0.437 203 Q N -1.026 118.658 119.800 -0.192 0.000 2.084 203 Q HA -0.265 4.079 4.340 0.006 0.000 0.202 203 Q C 2.088 178.077 176.000 -0.017 0.000 0.978 203 Q CA 1.921 57.642 55.803 -0.136 0.000 0.844 203 Q CB -0.268 28.382 28.738 -0.148 0.000 0.898 203 Q HN 0.451 nan 8.270 nan 0.000 0.426 204 Y N 1.114 121.367 120.300 -0.079 0.000 2.200 204 Y HA -0.155 4.399 4.550 0.006 0.000 0.290 204 Y C 1.785 177.653 175.900 -0.052 0.000 1.137 204 Y CA 1.151 59.216 58.100 -0.058 0.000 1.163 204 Y CB -0.151 38.278 38.460 -0.052 0.000 0.988 204 Y HN 0.002 nan 8.280 nan 0.000 0.518 205 L N -0.038 121.140 121.223 -0.075 0.000 2.131 205 L HA -0.211 4.133 4.340 0.006 0.000 0.210 205 L C 1.980 178.829 176.870 -0.034 0.000 1.092 205 L CA 1.858 56.653 54.840 -0.075 0.000 0.759 205 L CB -0.531 41.608 42.059 0.134 0.000 0.903 205 L HN 0.245 nan 8.230 nan 0.000 0.435 206 D N -0.324 120.054 120.400 -0.036 0.000 2.178 206 D HA -0.186 4.457 4.640 0.006 0.000 0.202 206 D C 1.656 177.916 176.300 -0.066 0.000 0.974 206 D CA 0.908 54.904 54.000 -0.007 0.000 0.841 206 D CB 0.251 41.042 40.800 -0.014 0.000 0.953 206 D HN 0.199 nan 8.370 nan 0.000 0.478 207 D N -0.515 119.782 120.400 -0.171 0.000 2.103 207 D HA -0.124 4.520 4.640 0.006 0.000 0.199 207 D C 2.281 178.412 176.300 -0.283 0.000 0.978 207 D CA 1.167 55.045 54.000 -0.202 0.000 0.829 207 D CB -0.466 40.200 40.800 -0.224 0.000 0.981 207 D HN 0.276 nan 8.370 nan 0.000 0.464 208 V N -1.140 118.468 119.914 -0.510 0.000 2.759 208 V HA -0.101 4.023 4.120 0.006 0.000 0.256 208 V C 1.161 176.940 176.094 -0.525 0.000 1.080 208 V CA 1.302 63.242 62.300 -0.600 0.000 1.101 208 V CB -0.618 30.666 31.823 -0.898 0.000 0.698 208 V HN -0.044 nan 8.190 nan 0.000 0.477 209 F N 1.170 121.033 119.950 -0.145 0.000 2.661 209 F HA 0.687 5.218 4.527 0.006 0.000 0.306 209 F C 1.857 177.614 175.800 -0.072 0.000 1.094 209 F CA 0.007 57.953 58.000 -0.091 0.000 1.254 209 F CB 0.301 39.255 39.000 -0.077 0.000 1.040 209 F HN 0.394 nan 8.300 nan 0.000 0.562 210 G N 1.100 109.933 108.800 0.056 0.000 4.610 210 G HA2 -0.284 3.680 3.960 0.006 0.000 0.323 210 G HA3 -0.284 3.680 3.960 0.006 0.000 0.323 210 G C 1.327 176.249 174.900 0.037 0.000 1.377 210 G CA 0.386 45.504 45.100 0.029 0.000 1.023 210 G HN 0.818 nan 8.290 nan 0.000 0.755 211 G N -1.261 107.567 108.800 0.047 0.000 3.934 211 G HA2 0.368 4.332 3.960 0.006 0.000 0.212 211 G HA3 0.368 4.332 3.960 0.006 0.000 0.212 211 G C 0.985 175.894 174.900 0.015 0.000 1.126 211 G CA 1.064 46.181 45.100 0.029 0.000 0.877 211 G HN 0.657 nan 8.290 nan 0.000 0.556 212 R N 0.030 120.543 120.500 0.022 0.000 2.139 212 R HA 0.036 4.380 4.340 0.006 0.000 0.243 212 R C 0.685 176.932 176.300 -0.088 0.000 1.145 212 R CA 0.958 57.045 56.100 -0.022 0.000 0.976 212 R CB -0.127 30.169 30.300 -0.007 0.000 0.866 212 R HN 0.256 nan 8.270 nan 0.000 0.449 213 V N 1.573 121.416 119.914 -0.117 0.000 2.435 213 V HA 0.240 4.364 4.120 0.006 0.000 0.290 213 V C 0.161 176.206 176.094 -0.083 0.000 1.030 213 V CA -0.809 61.371 62.300 -0.199 0.000 0.881 213 V CB 1.802 33.344 31.823 -0.469 0.000 0.983 213 V HN 0.106 nan 8.190 nan 0.000 0.445 214 I N 4.600 125.127 120.570 -0.072 0.000 2.471 214 I HA 0.237 4.411 4.170 0.006 0.000 0.286 214 I C 0.678 176.785 176.117 -0.015 0.000 1.079 214 I CA 0.235 61.517 61.300 -0.031 0.000 1.398 214 I CB 1.201 39.185 38.000 -0.026 0.000 1.403 214 I HN 0.737 nan 8.210 nan 0.000 0.530 215 T N 5.646 120.204 114.554 0.008 0.000 2.794 215 T HA 0.723 5.077 4.350 0.006 0.000 0.280 215 T C -0.563 174.156 174.700 0.032 0.000 0.987 215 T CA -0.795 61.319 62.100 0.023 0.000 0.993 215 T CB 1.364 70.249 68.868 0.029 0.000 0.939 215 T HN 0.354 nan 8.240 nan 0.000 0.449 216 L N 2.583 123.828 121.223 0.037 0.000 2.410 216 L HA 0.412 4.756 4.340 0.006 0.000 0.270 216 L C 0.248 177.150 176.870 0.054 0.000 0.983 216 L CA -1.026 53.840 54.840 0.043 0.000 0.822 216 L CB 2.502 44.581 42.059 0.032 0.000 1.285 216 L HN 0.747 nan 8.230 nan 0.000 0.409 217 T N 1.954 116.549 114.554 0.068 0.000 2.902 217 T HA 0.072 4.426 4.350 0.006 0.000 0.301 217 T C 0.821 175.550 174.700 0.049 0.000 1.012 217 T CA -0.156 61.988 62.100 0.073 0.000 1.151 217 T CB 0.983 69.896 68.868 0.075 0.000 0.946 217 T HN 0.672 nan 8.240 nan 0.000 0.542 218 A N 4.041 126.888 122.820 0.046 0.000 2.900 218 A HA 0.317 4.641 4.320 0.006 0.000 0.246 218 A C 1.308 178.908 177.584 0.027 0.000 1.725 218 A CA -0.635 51.422 52.037 0.033 0.000 1.400 218 A CB -1.113 17.907 19.000 0.032 0.000 0.973 218 A HN 0.876 nan 8.150 nan 0.000 0.635 219 T N -3.227 111.342 114.554 0.025 0.000 2.849 219 T HA 0.287 4.641 4.350 0.006 0.000 0.284 219 T C 0.832 175.541 174.700 0.014 0.000 1.004 219 T CA -0.080 62.032 62.100 0.019 0.000 1.021 219 T CB 0.904 69.782 68.868 0.017 0.000 1.013 219 T HN 0.503 nan 8.240 nan 0.000 0.527 220 E N 0.696 120.903 120.200 0.011 0.000 2.085 220 E HA -0.137 4.217 4.350 0.006 0.000 0.194 220 E C 2.460 179.064 176.600 0.006 0.000 0.994 220 E CA 1.239 57.643 56.400 0.007 0.000 0.801 220 E CB -0.443 29.260 29.700 0.005 0.000 0.743 220 E HN 0.801 nan 8.360 nan 0.000 0.453 221 A N 1.496 124.321 122.820 0.008 0.000 1.865 221 A HA -0.280 4.044 4.320 0.006 0.000 0.217 221 A C 1.825 179.415 177.584 0.010 0.000 1.191 221 A CA 2.002 54.044 52.037 0.008 0.000 0.623 221 A CB -0.831 18.176 19.000 0.011 0.000 0.826 221 A HN 0.243 nan 8.150 nan 0.000 0.444 222 N N -0.506 118.203 118.700 0.015 0.000 2.188 222 N HA -0.062 4.682 4.740 0.006 0.000 0.184 222 N C 1.656 177.174 175.510 0.013 0.000 1.018 222 N CA 1.206 54.268 53.050 0.019 0.000 0.858 222 N CB -0.269 38.232 38.487 0.024 0.000 0.989 222 N HN 0.524 nan 8.380 nan 0.000 0.426 223 I N 1.086 121.661 120.570 0.008 0.000 2.202 223 I HA -0.262 3.912 4.170 0.006 0.000 0.242 223 I C 2.447 178.558 176.117 -0.010 0.000 1.091 223 I CA 1.073 62.374 61.300 0.002 0.000 1.368 223 I CB -0.151 37.851 38.000 0.003 0.000 1.058 223 I HN 0.093 nan 8.210 nan 0.000 0.410 224 K N 1.552 121.945 120.400 -0.012 0.000 2.032 224 K HA -0.207 4.117 4.320 0.006 0.000 0.209 224 K C 2.075 178.645 176.600 -0.050 0.000 1.048 224 K CA 1.674 57.944 56.287 -0.028 0.000 0.927 224 K CB 0.006 32.494 32.500 -0.021 0.000 0.712 224 K HN 0.106 nan 8.250 nan 0.000 0.441 225 K N -0.144 120.239 120.400 -0.028 0.000 2.057 225 K HA -0.043 4.281 4.320 0.006 0.000 0.206 225 K C 2.242 178.830 176.600 -0.020 0.000 1.050 225 K CA 1.636 57.906 56.287 -0.028 0.000 0.935 225 K CB -0.083 32.442 32.500 0.041 0.000 0.715 225 K HN 0.052 nan 8.250 nan 0.000 0.439 226 S N 0.764 116.470 115.700 0.011 0.000 2.353 226 S HA -0.141 4.333 4.470 0.006 0.000 0.222 226 S C 2.117 176.711 174.600 -0.010 0.000 1.035 226 S CA 1.351 59.567 58.200 0.026 0.000 1.025 226 S CB -0.358 62.852 63.200 0.017 0.000 0.902 226 S HN 0.031 nan 8.310 nan 0.000 0.440 227 V N 1.968 121.860 119.914 -0.037 0.000 2.380 227 V HA -0.264 3.859 4.120 0.006 0.000 0.251 227 V C 2.573 178.613 176.094 -0.090 0.000 1.063 227 V CA 2.031 64.300 62.300 -0.052 0.000 1.055 227 V CB -0.689 31.105 31.823 -0.048 0.000 0.657 227 V HN 0.524 nan 8.190 nan 0.000 0.455 228 Q N -1.107 118.591 119.800 -0.170 0.000 2.224 228 Q HA -0.181 4.162 4.340 0.006 0.000 0.203 228 Q C 1.681 177.472 176.000 -0.349 0.000 0.970 228 Q CA 1.240 56.865 55.803 -0.297 0.000 0.865 228 Q CB 0.062 28.531 28.738 -0.448 0.000 0.922 228 Q HN 0.741 nan 8.270 nan 0.000 0.445 229 H N -1.311 117.751 119.070 -0.012 0.000 2.594 229 H HA 0.362 4.921 4.556 0.006 0.000 0.279 229 H C -0.235 175.082 175.328 -0.018 0.000 1.042 229 H CA 0.340 56.380 56.048 -0.014 0.000 1.177 229 H CB 0.332 30.087 29.762 -0.013 0.000 1.524 229 H HN 0.156 nan 8.280 nan 0.000 0.537 230 A N 0.828 123.676 122.820 0.046 0.000 2.388 230 A HA 0.134 4.457 4.320 0.006 0.000 0.257 230 A C 0.699 178.287 177.584 0.006 0.000 1.095 230 A CA -0.253 51.795 52.037 0.018 0.000 0.791 230 A CB 0.676 19.670 19.000 -0.009 0.000 1.029 230 A HN 0.163 nan 8.150 nan 0.000 0.489 231 D N 0.163 120.564 120.400 0.002 0.000 2.324 231 D HA 0.104 4.747 4.640 0.006 0.000 0.212 231 D C -0.364 175.927 176.300 -0.015 0.000 0.984 231 D CA 0.800 54.798 54.000 -0.003 0.000 0.885 231 D CB 0.426 41.224 40.800 -0.002 0.000 0.996 231 D HN 0.335 nan 8.370 nan 0.000 0.505 232 L N 1.659 122.871 121.223 -0.019 0.000 2.441 232 L HA 0.386 4.729 4.340 0.006 0.000 0.270 232 L C -1.649 175.204 176.870 -0.030 0.000 0.973 232 L CA -0.938 53.887 54.840 -0.025 0.000 0.842 232 L CB 1.747 43.794 42.059 -0.020 0.000 1.239 232 L HN -0.243 nan 8.230 nan 0.000 0.406 233 L N 6.393 127.590 121.223 -0.043 0.000 2.307 233 L HA 0.671 5.014 4.340 0.006 0.000 0.284 233 L C -1.109 175.740 176.870 -0.034 0.000 1.023 233 L CA -0.037 54.779 54.840 -0.041 0.000 0.810 233 L CB 1.292 43.316 42.059 -0.057 0.000 1.231 233 L HN 0.585 nan 8.230 nan 0.000 0.423 234 I N 5.048 125.606 120.570 -0.020 0.000 2.411 234 I HA 0.403 4.577 4.170 0.006 0.000 0.284 234 I C 0.537 176.654 176.117 0.001 0.000 1.012 234 I CA -0.586 60.710 61.300 -0.007 0.000 1.119 234 I CB 1.678 39.677 38.000 -0.002 0.000 1.261 234 I HN 0.797 nan 8.210 nan 0.000 0.448 235 G N 4.747 113.550 108.800 0.005 0.000 2.349 235 G HA2 0.534 4.497 3.960 0.006 0.000 0.281 235 G HA3 0.534 4.497 3.960 0.006 0.000 0.281 235 G C -0.055 174.857 174.900 0.020 0.000 1.182 235 G CA -0.224 44.882 45.100 0.010 0.000 0.899 235 G HN 0.755 nan 8.290 nan 0.000 0.455 236 A N 3.016 125.849 122.820 0.021 0.000 3.317 236 A HA 0.637 4.960 4.320 0.006 0.000 0.307 236 A C 0.291 177.891 177.584 0.027 0.000 1.003 236 A CA -0.261 51.792 52.037 0.027 0.000 0.882 236 A CB 0.280 19.299 19.000 0.032 0.000 1.136 236 A HN 0.926 nan 8.150 nan 0.000 0.488 237 V N -1.003 118.925 119.914 0.023 0.000 6.115 237 V HA 0.829 4.953 4.120 0.006 0.000 0.076 237 V C 1.391 177.496 176.094 0.019 0.000 0.976 237 V CA 0.083 62.396 62.300 0.022 0.000 1.228 237 V CB -0.921 30.915 31.823 0.020 0.000 2.358 237 V HN 2.199 nan 8.190 nan 0.000 0.383 247 L N -0.285 120.944 121.223 0.011 0.000 2.209 247 L HA 0.602 4.946 4.340 0.006 0.000 0.207 247 L C 1.120 177.994 176.870 0.007 0.000 1.094 247 L CA 1.494 56.339 54.840 0.009 0.000 0.790 247 L CB 0.053 42.117 42.059 0.010 0.000 0.932 247 L HN 0.334 nan 8.230 nan 0.000 0.447 248 V N 1.152 121.071 119.914 0.008 0.000 2.409 248 V HA 0.464 4.588 4.120 0.006 0.000 0.290 248 V C 0.390 176.493 176.094 0.015 0.000 1.017 248 V CA -0.408 61.895 62.300 0.006 0.000 0.841 248 V CB 1.112 32.935 31.823 -0.001 0.000 1.003 248 V HN 0.612 nan 8.190 nan 0.000 0.426 249 T N 1.555 116.116 114.554 0.013 0.000 2.849 249 T HA 0.295 4.649 4.350 0.006 0.000 0.284 249 T C 1.216 175.932 174.700 0.026 0.000 1.004 249 T CA -0.532 61.579 62.100 0.018 0.000 1.021 249 T CB 0.826 69.701 68.868 0.012 0.000 1.013 249 T HN 0.774 nan 8.240 nan 0.000 0.527 250 R N 0.746 121.265 120.500 0.032 0.000 2.341 250 R HA -0.055 4.289 4.340 0.006 0.000 0.213 250 R C 0.594 176.910 176.300 0.028 0.000 1.082 250 R CA 1.160 57.284 56.100 0.041 0.000 1.017 250 R CB -0.452 29.870 30.300 0.037 0.000 0.860 250 R HN 0.646 nan 8.270 nan 0.000 0.473 251 D N 1.327 121.737 120.400 0.017 0.000 2.149 251 D HA -0.042 4.601 4.640 0.006 0.000 0.206 251 D C 1.980 178.282 176.300 0.004 0.000 0.967 251 D CA 1.125 55.130 54.000 0.009 0.000 0.848 251 D CB -0.099 40.704 40.800 0.005 0.000 0.998 251 D HN 0.302 nan 8.370 nan 0.000 0.474 252 M N 0.442 120.043 119.600 0.001 0.000 2.279 252 M HA -0.107 4.376 4.480 0.006 0.000 0.264 252 M C 2.144 178.438 176.300 -0.011 0.000 1.062 252 M CA 0.542 55.835 55.300 -0.011 0.000 1.099 252 M CB -0.084 32.508 32.600 -0.013 0.000 1.394 252 M HN -0.041 nan 8.290 nan 0.000 0.426 253 L N 0.396 121.623 121.223 0.007 0.000 2.127 253 L HA -0.188 4.156 4.340 0.006 0.000 0.211 253 L C 2.541 179.417 176.870 0.010 0.000 1.089 253 L CA 1.856 56.706 54.840 0.016 0.000 0.757 253 L CB -0.489 41.606 42.059 0.061 0.000 0.899 253 L HN 0.371 nan 8.230 nan 0.000 0.434 254 S N -2.227 113.477 115.700 0.007 0.000 2.650 254 S HA 0.041 4.514 4.470 0.006 0.000 0.219 254 S C 1.502 176.095 174.600 -0.011 0.000 0.960 254 S CA 0.176 58.378 58.200 0.003 0.000 0.925 254 S CB -0.396 62.807 63.200 0.006 0.000 0.775 254 S HN 0.455 nan 8.310 nan 0.000 0.525 255 L N -0.068 121.140 121.223 -0.026 0.000 2.590 255 L HA 0.393 4.736 4.340 0.006 0.000 0.227 255 L C 0.782 177.616 176.870 -0.060 0.000 1.099 255 L CA 0.045 54.856 54.840 -0.048 0.000 0.872 255 L CB -0.166 41.852 42.059 -0.068 0.000 1.088 255 L HN 0.322 nan 8.230 nan 0.000 0.479 256 M N 1.280 120.854 119.600 -0.045 0.000 2.250 256 M HA 0.197 4.681 4.480 0.006 0.000 0.344 256 M C 0.082 176.370 176.300 -0.020 0.000 1.150 256 M CA -0.168 55.106 55.300 -0.042 0.000 1.147 256 M CB 1.007 33.581 32.600 -0.043 0.000 1.498 256 M HN 0.014 nan 8.290 nan 0.000 0.461 257 K N 1.519 121.913 120.400 -0.011 0.000 2.382 257 K HA 0.150 4.474 4.320 0.006 0.000 0.275 257 K C -0.291 176.311 176.600 0.003 0.000 1.009 257 K CA -0.515 55.775 56.287 0.003 0.000 0.970 257 K CB 0.186 32.696 32.500 0.016 0.000 0.934 257 K HN 0.661 nan 8.250 nan 0.000 0.479 258 E N 1.214 121.419 120.200 0.008 0.000 2.414 258 E HA 0.129 4.483 4.350 0.006 0.000 0.263 258 E C 0.561 177.168 176.600 0.012 0.000 1.000 258 E CA 0.012 56.419 56.400 0.012 0.000 0.914 258 E CB 0.361 30.070 29.700 0.016 0.000 0.948 258 E HN 0.859 nan 8.360 nan 0.000 0.444 259 G N 1.803 110.611 108.800 0.014 0.000 2.218 259 G HA2 -0.234 3.730 3.960 0.006 0.000 0.216 259 G HA3 -0.234 3.730 3.960 0.006 0.000 0.216 259 G C 0.337 175.244 174.900 0.011 0.000 0.994 259 G CA -0.180 44.930 45.100 0.017 0.000 0.637 259 G HN 1.019 nan 8.290 nan 0.000 0.505 260 A N -0.038 122.780 122.820 -0.004 0.000 2.407 260 A HA 0.784 5.107 4.320 0.006 0.000 0.248 260 A C 0.576 178.135 177.584 -0.041 0.000 1.082 260 A CA 0.537 52.562 52.037 -0.020 0.000 0.785 260 A CB 1.137 20.119 19.000 -0.030 0.000 1.020 260 A HN 1.949 nan 8.150 nan 0.000 0.489 261 V N 1.773 121.660 119.914 -0.046 0.000 2.914 261 V HA 0.804 4.928 4.120 0.006 0.000 0.314 261 V C -0.723 175.302 176.094 -0.114 0.000 1.084 261 V CA -0.874 61.381 62.300 -0.076 0.000 0.963 261 V CB 1.648 33.474 31.823 0.006 0.000 1.025 261 V HN 0.715 nan 8.190 nan 0.000 0.432 262 I N 4.530 124.983 120.570 -0.196 0.000 2.433 262 I HA 0.561 4.735 4.170 0.006 0.000 0.292 262 I C -0.949 175.112 176.117 -0.094 0.000 1.001 262 I CA -0.955 60.236 61.300 -0.182 0.000 1.119 262 I CB 2.153 39.959 38.000 -0.324 0.000 1.289 262 I HN 0.440 nan 8.210 nan 0.000 0.438 263 V N 4.772 124.672 119.914 -0.024 0.000 2.349 263 V HA 0.278 4.402 4.120 0.006 0.000 0.284 263 V C -0.642 175.479 176.094 0.045 0.000 1.014 263 V CA -0.497 61.837 62.300 0.058 0.000 0.826 263 V CB 1.660 33.513 31.823 0.050 0.000 1.009 263 V HN 0.616 nan 8.190 nan 0.000 0.431 264 D N 3.741 124.174 120.400 0.055 0.000 2.412 264 D HA 0.304 4.947 4.640 0.006 0.000 0.224 264 D C 0.902 177.234 176.300 0.052 0.000 1.093 264 D CA -0.173 53.850 54.000 0.039 0.000 0.850 264 D CB 2.252 43.069 40.800 0.029 0.000 1.046 264 D HN 0.247 nan 8.370 nan 0.000 0.507 265 V N 3.120 123.063 119.914 0.048 0.000 2.490 265 V HA -0.125 3.999 4.120 0.006 0.000 0.250 265 V C 1.616 177.727 176.094 0.028 0.000 1.061 265 V CA 1.444 63.773 62.300 0.048 0.000 1.064 265 V CB -0.863 30.986 31.823 0.043 0.000 0.670 265 V HN 0.644 nan 8.190 nan 0.000 0.461 287 V N 1.399 121.345 119.914 0.053 0.000 2.815 287 V HA 0.868 4.992 4.120 0.006 0.000 0.314 287 V C -0.984 175.132 176.094 0.036 0.000 1.064 287 V CA -0.988 61.322 62.300 0.016 0.000 0.952 287 V CB 1.855 33.708 31.823 0.050 0.000 1.020 287 V HN 0.773 nan 8.190 nan 0.000 0.439 288 V N 1.994 121.934 119.914 0.042 0.000 2.610 288 V HA 0.425 4.549 4.120 0.006 0.000 0.288 288 V C -0.755 175.396 176.094 0.095 0.000 1.055 288 V CA -0.589 61.736 62.300 0.041 0.000 0.902 288 V CB 1.239 33.019 31.823 -0.071 0.000 1.030 288 V HN 0.937 nan 8.190 nan 0.000 0.448 289 D N 3.530 123.965 120.400 0.059 0.000 2.947 289 D HA -0.132 4.511 4.640 0.006 0.000 0.224 289 D C 1.356 177.682 176.300 0.043 0.000 1.132 289 D CA 2.320 56.349 54.000 0.048 0.000 0.801 289 D CB -1.295 39.535 40.800 0.051 0.000 1.097 289 D HN 1.543 nan 8.370 nan 0.000 0.431 290 G N -2.320 106.506 108.800 0.044 0.000 2.267 290 G HA2 -0.331 3.632 3.960 0.006 0.000 0.257 290 G HA3 -0.331 3.632 3.960 0.006 0.000 0.257 290 G C 0.459 175.379 174.900 0.035 0.000 0.998 290 G CA 0.348 45.469 45.100 0.035 0.000 0.620 290 G HN 0.762 nan 8.290 nan 0.000 0.529 291 V N 1.328 121.269 119.914 0.045 0.000 2.607 291 V HA 0.570 4.694 4.120 0.006 0.000 0.289 291 V C 0.920 177.036 176.094 0.038 0.000 1.053 291 V CA -0.629 61.680 62.300 0.015 0.000 0.996 291 V CB 1.810 33.620 31.823 -0.020 0.000 0.995 291 V HN 0.298 nan 8.190 nan 0.000 0.476 292 V N 3.796 123.693 119.914 -0.029 0.000 2.481 292 V HA 0.364 4.488 4.120 0.006 0.000 0.286 292 V C -0.503 175.485 176.094 -0.177 0.000 1.042 292 V CA -0.621 61.654 62.300 -0.040 0.000 0.928 292 V CB 1.124 32.943 31.823 -0.007 0.000 0.986 292 V HN 0.879 nan 8.190 nan 0.000 0.462 293 H N 3.088 121.885 119.070 -0.455 0.000 2.476 293 H HA 0.425 4.985 4.556 0.006 0.000 0.328 293 H C -0.981 174.086 175.328 -0.435 0.000 1.073 293 H CA -0.500 55.235 56.048 -0.521 0.000 1.229 293 H CB 0.893 30.065 29.762 -0.983 0.000 1.432 293 H HN 0.644 nan 8.280 nan 0.000 0.477 294 Y N 2.352 122.479 120.300 -0.289 0.000 2.385 294 Y HA 0.452 5.005 4.550 0.006 0.000 0.341 294 Y C 0.257 176.087 175.900 -0.116 0.000 0.965 294 Y CA -0.961 56.955 58.100 -0.306 0.000 1.180 294 Y CB 0.857 39.135 38.460 -0.304 0.000 1.139 294 Y HN 0.792 nan 8.280 nan 0.000 0.502 295 G N 5.269 113.723 108.800 -0.577 0.000 4.487 295 G HA2 0.488 4.452 3.960 0.006 0.000 0.339 295 G HA3 0.488 4.452 3.960 0.006 0.000 0.339 295 G C -1.794 172.813 174.900 -0.488 0.000 1.482 295 G CA -0.414 44.472 45.100 -0.356 0.000 1.069 295 G HN 0.477 nan 8.290 nan 0.000 0.515 296 V N 2.121 121.602 119.914 -0.722 0.000 2.380 296 V HA 0.453 4.577 4.120 0.006 0.000 0.268 296 V C 1.246 177.261 176.094 -0.133 0.000 1.008 296 V CA -0.250 61.803 62.300 -0.411 0.000 0.823 296 V CB 0.227 31.790 31.823 -0.434 0.000 1.053 296 V HN 0.787 nan 8.190 nan 0.000 0.446 297 A N 4.243 127.012 122.820 -0.085 0.000 2.714 297 A HA -0.316 4.008 4.320 0.006 0.000 0.243 297 A C 1.284 178.878 177.584 0.016 0.000 1.409 297 A CA 2.556 54.574 52.037 -0.032 0.000 1.062 297 A CB -0.892 18.085 19.000 -0.039 0.000 0.547 297 A HN 0.867 nan 8.150 nan 0.000 0.459 298 N N 0.645 119.356 118.700 0.019 0.000 2.416 298 N HA 0.180 4.924 4.740 0.006 0.000 0.291 298 N C 0.988 176.546 175.510 0.079 0.000 1.257 298 N CA 0.410 53.483 53.050 0.038 0.000 1.043 298 N CB -0.259 38.246 38.487 0.031 0.000 1.441 298 N HN 0.487 nan 8.380 nan 0.000 0.490 299 M N 2.808 122.468 119.600 0.099 0.000 2.159 299 M HA -0.070 4.414 4.480 0.006 0.000 0.263 299 M C -0.711 175.642 176.300 0.089 0.000 1.063 299 M CA 1.316 56.690 55.300 0.124 0.000 1.110 299 M CB -0.953 31.721 32.600 0.123 0.000 1.374 299 M HN 0.332 nan 8.290 nan 0.000 0.411 300 P HA -0.086 nan 4.420 nan 0.000 0.221 300 P C 1.241 178.584 177.300 0.073 0.000 1.145 300 P CA 1.440 64.581 63.100 0.069 0.000 0.795 300 P CB -0.329 31.409 31.700 0.064 0.000 0.775 301 G N -0.006 108.838 108.800 0.073 0.000 2.484 301 G HA2 -0.151 3.813 3.960 0.006 0.000 0.218 301 G HA3 -0.151 3.813 3.960 0.006 0.000 0.218 301 G C 1.534 176.479 174.900 0.074 0.000 1.130 301 G CA 0.638 45.782 45.100 0.072 0.000 0.784 301 G HN 0.297 nan 8.290 nan 0.000 0.543 302 A N 0.208 123.077 122.820 0.081 0.000 2.067 302 A HA 0.239 4.563 4.320 0.006 0.000 0.219 302 A C 1.483 179.106 177.584 0.064 0.000 1.158 302 A CA 1.491 53.575 52.037 0.078 0.000 0.661 302 A CB -0.205 18.846 19.000 0.086 0.000 0.801 302 A HN 0.883 nan 8.150 nan 0.000 0.452 303 V N -3.583 116.370 119.914 0.065 0.000 2.361 303 V HA 0.295 4.419 4.120 0.006 0.000 0.252 303 V C -1.727 174.412 176.094 0.074 0.000 0.986 303 V CA -1.128 61.210 62.300 0.063 0.000 1.033 303 V CB 0.711 32.568 31.823 0.057 0.000 1.282 303 V HN 0.175 nan 8.190 nan 0.000 0.514 304 P HA -0.242 nan 4.420 nan 0.000 0.215 304 P C 1.638 178.990 177.300 0.087 0.000 1.157 304 P CA 1.585 64.728 63.100 0.072 0.000 0.868 304 P CB 0.457 32.194 31.700 0.062 0.000 0.788 305 R N -0.331 120.234 120.500 0.108 0.000 2.083 305 R HA -0.112 4.232 4.340 0.006 0.000 0.237 305 R C 2.322 178.791 176.300 0.282 0.000 1.137 305 R CA 2.464 58.673 56.100 0.183 0.000 0.951 305 R CB -1.070 29.339 30.300 0.181 0.000 0.851 305 R HN 0.081 nan 8.270 nan 0.000 0.434 306 T N 0.125 114.790 114.554 0.184 0.000 2.746 306 T HA -0.092 4.262 4.350 0.006 0.000 0.267 306 T C 1.901 176.705 174.700 0.173 0.000 1.039 306 T CA 1.703 63.904 62.100 0.169 0.000 1.142 306 T CB -0.137 68.784 68.868 0.089 0.000 0.866 306 T HN 0.309 nan 8.240 nan 0.000 0.444 307 S N 0.814 116.589 115.700 0.125 0.000 2.355 307 S HA -0.107 4.367 4.470 0.006 0.000 0.222 307 S C 2.400 177.046 174.600 0.076 0.000 1.031 307 S CA 1.368 59.626 58.200 0.098 0.000 0.993 307 S CB -0.695 62.556 63.200 0.085 0.000 0.859 307 S HN 0.497 nan 8.310 nan 0.000 0.453 308 T N 1.740 116.319 114.554 0.042 0.000 2.665 308 T HA -0.112 4.242 4.350 0.006 0.000 0.268 308 T C 1.382 176.005 174.700 -0.128 0.000 1.035 308 T CA 1.505 63.559 62.100 -0.077 0.000 1.151 308 T CB -0.492 68.271 68.868 -0.176 0.000 0.862 308 T HN 0.356 nan 8.240 nan 0.000 0.438 309 F N 1.089 121.037 119.950 -0.003 0.000 2.206 309 F HA 0.084 4.615 4.527 0.006 0.000 0.298 309 F C 2.566 178.354 175.800 -0.019 0.000 1.090 309 F CA 0.679 58.671 58.000 -0.013 0.000 1.323 309 F CB -0.479 38.515 39.000 -0.011 0.000 1.028 309 F HN 0.119 nan 8.300 nan 0.000 0.492 310 A N -0.082 122.839 122.820 0.167 0.000 1.902 310 A HA -0.154 4.170 4.320 0.006 0.000 0.217 310 A C 2.038 179.638 177.584 0.028 0.000 1.181 310 A CA 1.619 53.710 52.037 0.089 0.000 0.623 310 A CB -0.942 18.106 19.000 0.079 0.000 0.818 310 A HN 0.341 nan 8.150 nan 0.000 0.443 311 L N 0.380 121.597 121.223 -0.011 0.000 2.007 311 L HA -0.082 4.261 4.340 0.006 0.000 0.205 311 L C 2.692 179.457 176.870 -0.174 0.000 1.073 311 L CA 3.157 57.929 54.840 -0.113 0.000 0.744 311 L CB -1.383 40.593 42.059 -0.137 0.000 0.898 311 L HN 0.518 nan 8.230 nan 0.000 0.435 312 T N -2.732 111.731 114.554 -0.152 0.000 2.897 312 T HA -0.164 4.190 4.350 0.006 0.000 0.271 312 T C 1.743 176.399 174.700 -0.074 0.000 1.084 312 T CA 1.514 63.526 62.100 -0.146 0.000 1.123 312 T CB -0.768 68.009 68.868 -0.152 0.000 0.865 312 T HN 0.354 nan 8.240 nan 0.000 0.496 313 N N 1.077 119.764 118.700 -0.022 0.000 2.331 313 N HA -0.009 4.734 4.740 0.006 0.000 0.180 313 N C 2.089 177.589 175.510 -0.016 0.000 1.019 313 N CA 0.836 53.892 53.050 0.011 0.000 0.881 313 N CB -0.192 38.325 38.487 0.050 0.000 0.972 313 N HN 0.498 nan 8.380 nan 0.000 0.435 314 Q N -0.641 119.137 119.800 -0.037 0.000 2.204 314 Q HA 0.067 4.410 4.340 0.006 0.000 0.198 314 Q C 2.023 178.035 176.000 0.019 0.000 0.946 314 Q CA 1.302 57.096 55.803 -0.014 0.000 0.859 314 Q CB -0.759 27.972 28.738 -0.011 0.000 0.946 314 Q HN 0.565 nan 8.270 nan 0.000 0.474 315 T N -0.291 114.221 114.554 -0.071 0.000 2.857 315 T HA -0.083 4.271 4.350 0.006 0.000 0.266 315 T C 1.956 176.709 174.700 0.088 0.000 1.048 315 T CA 0.662 62.749 62.100 -0.022 0.000 1.139 315 T CB -0.426 68.196 68.868 -0.411 0.000 0.874 315 T HN 0.035 nan 8.240 nan 0.000 0.455 316 L N 2.830 124.054 121.223 0.001 0.000 2.010 316 L HA -0.034 4.310 4.340 0.006 0.000 0.219 316 L C -0.716 176.159 176.870 0.008 0.000 1.077 316 L CA 2.180 57.028 54.840 0.013 0.000 0.773 316 L CB -1.469 40.584 42.059 -0.009 0.000 0.892 316 L HN 0.167 nan 8.230 nan 0.000 0.436 317 P HA -0.211 nan 4.420 nan 0.000 0.216 317 P C 1.183 178.389 177.300 -0.156 0.000 1.154 317 P CA 1.724 64.723 63.100 -0.168 0.000 0.865 317 P CB -0.175 31.337 31.700 -0.313 0.000 0.789 318 Y N -1.325 119.033 120.300 0.098 0.000 2.263 318 Y HA -0.123 4.431 4.550 0.006 0.000 0.292 318 Y C 2.365 178.349 175.900 0.140 0.000 1.130 318 Y CA 0.724 58.913 58.100 0.149 0.000 1.179 318 Y CB -1.505 37.146 38.460 0.318 0.000 0.998 318 Y HN -0.244 nan 8.280 nan 0.000 0.532 319 V N -0.549 119.560 119.914 0.325 0.000 2.407 319 V HA -0.273 3.851 4.120 0.006 0.000 0.248 319 V C 2.197 178.315 176.094 0.040 0.000 1.055 319 V CA 1.261 63.684 62.300 0.206 0.000 1.049 319 V CB -0.724 31.197 31.823 0.164 0.000 0.662 319 V HN 0.269 nan 8.190 nan 0.000 0.455 320 L N -0.417 120.815 121.223 0.015 0.000 2.056 320 L HA -0.080 4.264 4.340 0.006 0.000 0.207 320 L C 2.424 179.281 176.870 -0.022 0.000 1.078 320 L CA 1.731 56.550 54.840 -0.035 0.000 0.749 320 L CB -0.997 41.053 42.059 -0.015 0.000 0.901 320 L HN 0.223 nan 8.230 nan 0.000 0.433 321 K N -0.471 119.934 120.400 0.009 0.000 2.025 321 K HA -0.021 4.303 4.320 0.006 0.000 0.207 321 K C 2.167 178.770 176.600 0.005 0.000 1.049 321 K CA 1.056 57.353 56.287 0.017 0.000 0.933 321 K CB -0.604 31.917 32.500 0.036 0.000 0.714 321 K HN 0.271 nan 8.250 nan 0.000 0.438 322 L N 0.571 121.790 121.223 -0.006 0.000 2.079 322 L HA -0.185 4.158 4.340 0.006 0.000 0.210 322 L C 2.481 179.324 176.870 -0.046 0.000 1.081 322 L CA 1.395 56.205 54.840 -0.049 0.000 0.752 322 L CB -0.564 41.435 42.059 -0.099 0.000 0.896 322 L HN 0.100 nan 8.230 nan 0.000 0.433 323 A N -0.654 122.115 122.820 -0.085 0.000 1.968 323 A HA -0.211 4.113 4.320 0.006 0.000 0.217 323 A C 2.306 179.917 177.584 0.045 0.000 1.169 323 A CA 1.612 53.556 52.037 -0.153 0.000 0.638 323 A CB -0.345 18.314 19.000 -0.567 0.000 0.812 323 A HN 0.486 nan 8.150 nan 0.000 0.446 324 E N -0.316 119.927 120.200 0.072 0.000 2.122 324 E HA -0.048 4.306 4.350 0.006 0.000 0.190 324 E C 1.046 177.693 176.600 0.079 0.000 0.977 324 E CA 0.879 57.367 56.400 0.147 0.000 0.820 324 E CB 0.039 29.806 29.700 0.112 0.000 0.770 324 E HN 0.562 nan 8.360 nan 0.000 0.462 325 K N -0.298 120.126 120.400 0.040 0.000 2.447 325 K HA 0.222 4.546 4.320 0.006 0.000 0.205 325 K C 0.714 177.318 176.600 0.006 0.000 1.059 325 K CA 0.200 56.500 56.287 0.022 0.000 1.065 325 K CB 1.531 34.040 32.500 0.014 0.000 0.885 325 K HN 0.228 nan 8.250 nan 0.000 0.545 326 G N 2.481 111.282 108.800 0.001 0.000 2.652 326 G HA2 -0.381 3.582 3.960 0.006 0.000 0.318 326 G HA3 -0.381 3.582 3.960 0.006 0.000 0.318 326 G C 0.797 175.673 174.900 -0.040 0.000 1.295 326 G CA 0.503 45.594 45.100 -0.016 0.000 0.999 326 G HN 0.197 nan 8.290 nan 0.000 0.548 327 L N 1.074 122.272 121.223 -0.043 0.000 2.353 327 L HA -0.014 4.330 4.340 0.006 0.000 0.220 327 L C 2.275 179.106 176.870 -0.064 0.000 1.133 327 L CA 1.354 56.148 54.840 -0.076 0.000 0.798 327 L CB -0.416 41.590 42.059 -0.088 0.000 0.922 327 L HN 0.443 nan 8.230 nan 0.000 0.445 328 D N 0.256 120.635 120.400 -0.035 0.000 2.312 328 D HA -0.060 4.584 4.640 0.006 0.000 0.211 328 D C 2.155 178.444 176.300 -0.018 0.000 0.964 328 D CA 1.045 55.031 54.000 -0.024 0.000 0.877 328 D CB 0.378 41.173 40.800 -0.009 0.000 0.924 328 D HN 0.317 nan 8.370 nan 0.000 0.515 329 A N 0.634 123.442 122.820 -0.021 0.000 1.933 329 A HA -0.139 4.185 4.320 0.006 0.000 0.218 329 A C 2.140 179.721 177.584 -0.006 0.000 1.175 329 A CA 0.911 52.944 52.037 -0.006 0.000 0.628 329 A CB -0.417 18.577 19.000 -0.009 0.000 0.814 329 A HN 0.128 nan 8.150 nan 0.000 0.444 330 L N -0.463 120.735 121.223 -0.041 0.000 2.109 330 L HA -0.047 4.296 4.340 0.006 0.000 0.207 330 L C 2.299 179.153 176.870 -0.025 0.000 1.086 330 L CA 1.131 55.944 54.840 -0.045 0.000 0.760 330 L CB -0.528 41.477 42.059 -0.089 0.000 0.910 330 L HN 0.332 nan 8.230 nan 0.000 0.437 331 L N -0.941 120.264 121.223 -0.030 0.000 2.362 331 L HA -0.135 4.209 4.340 0.006 0.000 0.219 331 L C 1.806 178.674 176.870 -0.003 0.000 1.134 331 L CA 0.922 55.750 54.840 -0.019 0.000 0.807 331 L CB -0.366 41.679 42.059 -0.024 0.000 0.927 331 L HN 0.369 nan 8.230 nan 0.000 0.447 332 E N -1.179 119.024 120.200 0.004 0.000 2.481 332 E HA 0.007 4.361 4.350 0.006 0.000 0.198 332 E C 0.005 176.622 176.600 0.028 0.000 1.027 332 E CA -0.060 56.348 56.400 0.014 0.000 0.900 332 E CB 0.542 30.250 29.700 0.013 0.000 0.993 332 E HN 0.150 nan 8.360 nan 0.000 0.482 333 D N -0.225 120.198 120.400 0.038 0.000 2.473 333 D HA 0.245 4.889 4.640 0.006 0.000 0.253 333 D C 0.445 176.778 176.300 0.054 0.000 1.233 333 D CA -0.245 53.794 54.000 0.065 0.000 0.908 333 D CB 1.493 42.365 40.800 0.120 0.000 1.170 333 D HN -0.017 nan 8.370 nan 0.000 0.558 334 A N 3.662 126.511 122.820 0.048 0.000 1.908 334 A HA -0.080 4.244 4.320 0.006 0.000 0.218 334 A C 2.080 179.690 177.584 0.044 0.000 1.181 334 A CA 2.126 54.187 52.037 0.039 0.000 0.627 334 A CB -0.485 18.537 19.000 0.035 0.000 0.818 334 A HN 0.629 nan 8.150 nan 0.000 0.445 335 A N -0.410 122.450 122.820 0.066 0.000 1.851 335 A HA -0.102 4.222 4.320 0.006 0.000 0.216 335 A C 2.155 179.749 177.584 0.017 0.000 1.195 335 A CA 1.900 53.975 52.037 0.063 0.000 0.622 335 A CB -0.843 18.228 19.000 0.119 0.000 0.831 335 A HN 0.808 nan 8.150 nan 0.000 0.444 336 L N -0.356 120.877 121.223 0.017 0.000 2.079 336 L HA -0.127 4.217 4.340 0.006 0.000 0.210 336 L C 2.260 179.100 176.870 -0.049 0.000 1.081 336 L CA 1.636 56.430 54.840 -0.076 0.000 0.752 336 L CB -0.525 41.532 42.059 -0.004 0.000 0.896 336 L HN 0.466 nan 8.230 nan 0.000 0.433 337 L N -0.422 120.794 121.223 -0.011 0.000 2.013 337 L HA -0.296 4.047 4.340 0.006 0.000 0.212 337 L C 2.448 179.326 176.870 0.014 0.000 1.073 337 L CA 1.881 56.715 54.840 -0.010 0.000 0.753 337 L CB -0.395 41.666 42.059 0.005 0.000 0.890 337 L HN 0.395 nan 8.230 nan 0.000 0.432 338 K N -0.666 119.753 120.400 0.032 0.000 2.360 338 K HA -0.097 4.226 4.320 0.006 0.000 0.201 338 K C 1.763 178.423 176.600 0.099 0.000 1.046 338 K CA 0.900 57.228 56.287 0.068 0.000 0.945 338 K CB -0.296 32.241 32.500 0.061 0.000 0.750 338 K HN 0.457 nan 8.250 nan 0.000 0.464 339 G N 1.409 110.233 108.800 0.041 0.000 2.572 339 G HA2 -0.102 3.861 3.960 0.006 0.000 0.216 339 G HA3 -0.102 3.861 3.960 0.006 0.000 0.216 339 G C 0.438 175.356 174.900 0.030 0.000 1.133 339 G CA -0.232 44.891 45.100 0.039 0.000 0.791 339 G HN 0.122 nan 8.290 nan 0.000 0.538 340 L N 1.140 122.376 121.223 0.022 0.000 2.462 340 L HA 0.339 4.683 4.340 0.006 0.000 0.272 340 L C 0.690 177.613 176.870 0.089 0.000 1.166 340 L CA 0.073 54.925 54.840 0.021 0.000 0.880 340 L CB 0.875 42.933 42.059 -0.003 0.000 1.142 340 L HN -0.080 nan 8.230 nan 0.000 0.473 341 N N 0.968 119.711 118.700 0.073 0.000 2.516 341 N HA 0.135 4.879 4.740 0.006 0.000 0.197 341 N C -0.597 174.984 175.510 0.118 0.000 1.064 341 N CA 0.858 53.968 53.050 0.100 0.000 0.866 341 N CB 0.568 39.070 38.487 0.024 0.000 1.255 341 N HN 0.787 nan 8.380 nan 0.000 0.447 342 T N -2.302 112.310 114.554 0.097 0.000 2.923 342 T HA 0.367 4.721 4.350 0.006 0.000 0.311 342 T C -1.582 173.207 174.700 0.149 0.000 1.183 342 T CA -0.699 61.462 62.100 0.102 0.000 1.020 342 T CB 2.100 70.999 68.868 0.053 0.000 1.165 342 T HN 0.141 nan 8.240 nan 0.000 0.482 343 H N 2.022 121.100 119.070 0.013 0.000 3.287 343 H HA 0.238 4.797 4.556 0.006 0.000 0.330 343 H C -0.797 174.529 175.328 -0.002 0.000 1.064 343 H CA -0.556 55.493 56.048 0.002 0.000 1.544 343 H CB 0.578 30.340 29.762 0.001 0.000 1.918 343 H HN 0.985 nan 8.280 nan 0.000 0.477 344 K N 3.321 123.494 120.400 -0.379 0.000 3.162 344 K HA -0.190 4.134 4.320 0.006 0.000 0.268 344 K C 0.787 177.303 176.600 -0.142 0.000 1.062 344 K CA 0.903 57.005 56.287 -0.309 0.000 0.769 344 K CB -1.538 30.703 32.500 -0.431 0.000 1.274 344 K HN 1.084 nan 8.250 nan 0.000 0.478 345 G N -0.160 108.588 108.800 -0.087 0.000 2.162 345 G HA2 -0.323 3.641 3.960 0.006 0.000 0.260 345 G HA3 -0.323 3.641 3.960 0.006 0.000 0.260 345 G C -0.168 174.719 174.900 -0.022 0.000 0.976 345 G CA 0.396 45.465 45.100 -0.051 0.000 0.655 345 G HN 0.201 nan 8.290 nan 0.000 0.533 346 R N -0.502 119.996 120.500 -0.003 0.000 2.393 346 R HA 0.591 4.935 4.340 0.006 0.000 0.310 346 R C -0.229 176.116 176.300 0.075 0.000 0.968 346 R CA -1.175 54.944 56.100 0.033 0.000 0.867 346 R CB 1.425 31.750 30.300 0.042 0.000 1.124 346 R HN 0.216 nan 8.270 nan 0.000 0.450 347 L N 2.671 123.952 121.223 0.097 0.000 2.290 347 L HA 0.251 4.594 4.340 0.006 0.000 0.284 347 L C 0.843 177.851 176.870 0.230 0.000 1.078 347 L CA 0.584 55.520 54.840 0.159 0.000 0.815 347 L CB 1.211 43.377 42.059 0.178 0.000 1.162 347 L HN 0.789 nan 8.230 nan 0.000 0.435 348 T N -0.045 114.666 114.554 0.262 0.000 3.182 348 T HA 0.201 4.555 4.350 0.006 0.000 0.277 348 T C 0.219 175.181 174.700 0.438 0.000 1.013 348 T CA -0.097 62.204 62.100 0.335 0.000 0.900 348 T CB -0.591 68.394 68.868 0.196 0.000 1.098 348 T HN 0.562 nan 8.240 nan 0.000 0.543 349 H N 2.342 121.541 119.070 0.215 0.000 2.887 349 H HA 0.290 4.850 4.556 0.007 0.000 0.300 349 H C -2.079 173.091 175.328 -0.264 0.000 1.038 349 H CA -2.027 54.013 56.048 -0.013 0.000 1.352 349 H CB 2.624 32.395 29.762 0.014 0.000 1.473 349 H HN -0.070 nan 8.280 nan 0.000 0.503 350 P HA -0.201 nan 4.420 nan 0.000 0.218 350 P C 1.418 178.471 177.300 -0.412 0.000 1.154 350 P CA 1.916 64.373 63.100 -1.072 0.000 0.872 350 P CB 0.023 31.057 31.700 -1.109 0.000 0.790 351 G N 0.165 108.769 108.800 -0.328 0.000 2.459 351 G HA2 -0.226 3.738 3.960 0.006 0.000 0.217 351 G HA3 -0.226 3.738 3.960 0.006 0.000 0.217 351 G C 1.781 176.717 174.900 0.060 0.000 1.183 351 G CA 1.051 46.134 45.100 -0.029 0.000 0.776 351 G HN 0.228 nan 8.290 nan 0.000 0.552 352 V N 1.439 121.491 119.914 0.230 0.000 2.720 352 V HA -0.062 4.062 4.120 0.006 0.000 0.256 352 V C 3.154 179.343 176.094 0.157 0.000 1.082 352 V CA 1.738 64.120 62.300 0.137 0.000 1.101 352 V CB -0.539 31.414 31.823 0.218 0.000 0.693 352 V HN 0.509 nan 8.190 nan 0.000 0.479 353 A N -0.043 122.852 122.820 0.125 0.000 1.854 353 A HA -0.205 4.119 4.320 0.006 0.000 0.214 353 A C 2.311 179.947 177.584 0.086 0.000 1.192 353 A CA 1.599 53.720 52.037 0.140 0.000 0.611 353 A CB -0.440 18.652 19.000 0.152 0.000 0.832 353 A HN 0.569 nan 8.150 nan 0.000 0.442 354 E N 0.056 120.264 120.200 0.012 0.000 2.077 354 E HA -0.126 4.228 4.350 0.006 0.000 0.193 354 E C 2.086 178.663 176.600 -0.037 0.000 0.989 354 E CA 1.080 57.474 56.400 -0.009 0.000 0.800 354 E CB -0.262 29.413 29.700 -0.042 0.000 0.746 354 E HN 0.493 nan 8.360 nan 0.000 0.452 355 A N 0.327 123.079 122.820 -0.114 0.000 1.902 355 A HA -0.129 4.194 4.320 0.006 0.000 0.217 355 A C 1.414 178.838 177.584 -0.266 0.000 1.181 355 A CA 1.163 53.040 52.037 -0.267 0.000 0.623 355 A CB -0.482 18.229 19.000 -0.482 0.000 0.818 355 A HN 0.351 nan 8.150 nan 0.000 0.443 356 F N 0.049 120.016 119.950 0.028 0.000 2.668 356 F HA 0.399 4.930 4.527 0.006 0.000 0.297 356 F C 1.545 177.360 175.800 0.026 0.000 1.124 356 F CA -0.597 57.418 58.000 0.025 0.000 1.353 356 F CB -0.484 38.532 39.000 0.026 0.000 0.992 356 F HN 0.263 nan 8.300 nan 0.000 0.524 357 G N 2.087 110.981 108.800 0.157 0.000 2.334 357 G HA2 -0.259 3.705 3.960 0.006 0.000 0.279 357 G HA3 -0.259 3.705 3.960 0.006 0.000 0.279 357 G C -0.328 174.643 174.900 0.119 0.000 0.918 357 G CA 0.321 45.488 45.100 0.110 0.000 1.314 357 G HN 0.385 nan 8.290 nan 0.000 0.463 358 L N 0.233 121.534 121.223 0.131 0.000 2.301 358 L HA 0.555 4.899 4.340 0.006 0.000 0.249 358 L C -2.176 174.764 176.870 0.117 0.000 1.069 358 L CA -2.611 52.299 54.840 0.116 0.000 0.865 358 L CB 2.023 44.161 42.059 0.132 0.000 1.467 358 L HN -0.062 nan 8.230 nan 0.000 0.419 359 P HA 0.069 nan 4.420 nan 0.000 0.274 359 P C -1.369 176.016 177.300 0.142 0.000 1.291 359 P CA 0.016 63.172 63.100 0.093 0.000 0.815 359 P CB -0.179 31.550 31.700 0.048 0.000 0.897 360 Y N 3.674 123.994 120.300 0.033 0.000 2.436 360 Y HA 0.306 4.859 4.550 0.006 0.000 0.343 360 Y C -0.340 175.574 175.900 0.023 0.000 1.008 360 Y CA -0.376 57.743 58.100 0.032 0.000 1.241 360 Y CB 0.267 38.738 38.460 0.018 0.000 1.153 360 Y HN 0.184 nan 8.280 nan 0.000 0.521 361 T N 9.924 124.255 114.554 -0.372 0.000 2.772 361 T HA 0.307 4.661 4.350 0.006 0.000 0.288 361 T C -2.692 171.665 174.700 -0.573 0.000 0.994 361 T CA -1.530 60.301 62.100 -0.448 0.000 0.951 361 T CB 1.119 69.905 68.868 -0.137 0.000 0.933 361 T HN 0.477 nan 8.240 nan 0.000 0.447 362 P HA -0.043 nan 4.420 nan 0.000 0.263 362 P C -1.585 175.671 177.300 -0.073 0.000 1.168 362 P CA -0.889 62.023 63.100 -0.313 0.000 0.759 362 P CB 0.326 31.907 31.700 -0.198 0.000 0.782 363 P HA -0.183 nan 4.420 nan 0.000 0.216 363 P C 1.330 178.622 177.300 -0.013 0.000 1.153 363 P CA 1.565 64.689 63.100 0.041 0.000 0.844 363 P CB 0.124 31.868 31.700 0.073 0.000 0.787 364 E N 0.120 120.314 120.200 -0.010 0.000 2.153 364 E HA -0.203 4.151 4.350 0.006 0.000 0.194 364 E C 2.222 178.804 176.600 -0.029 0.000 0.988 364 E CA 0.815 57.201 56.400 -0.024 0.000 0.811 364 E CB -0.133 29.560 29.700 -0.011 0.000 0.746 364 E HN 0.245 nan 8.360 nan 0.000 0.466 365 E N -0.179 120.000 120.200 -0.034 0.000 2.016 365 E HA -0.164 4.190 4.350 0.006 0.000 0.190 365 E C 2.006 178.597 176.600 -0.015 0.000 0.985 365 E CA 0.895 57.273 56.400 -0.036 0.000 0.802 365 E CB -0.177 29.482 29.700 -0.068 0.000 0.762 365 E HN 0.299 nan 8.360 nan 0.000 0.448 366 A N 0.943 123.759 122.820 -0.007 0.000 1.940 366 A HA -0.186 4.138 4.320 0.006 0.000 0.219 366 A C 2.094 179.752 177.584 0.124 0.000 1.176 366 A CA 1.126 53.202 52.037 0.065 0.000 0.631 366 A CB -0.557 18.496 19.000 0.088 0.000 0.814 366 A HN 0.338 nan 8.150 nan 0.000 0.446 367 L N -0.735 120.474 121.223 -0.024 0.000 2.093 367 L HA 0.014 4.358 4.340 0.006 0.000 0.208 367 L C 1.270 178.119 176.870 -0.035 0.000 1.085 367 L CA 1.356 56.092 54.840 -0.173 0.000 0.755 367 L CB -0.396 41.539 42.059 -0.205 0.000 0.904 367 L HN 0.274 nan 8.230 nan 0.000 0.435 368 R N -0.268 120.227 120.500 -0.007 0.000 3.171 368 R HA 0.507 4.851 4.340 0.006 0.000 0.241 368 R C -0.220 176.095 176.300 0.026 0.000 1.421 368 R CA 0.353 56.457 56.100 0.007 0.000 1.444 368 R CB -0.102 30.194 30.300 -0.006 0.000 1.247 368 R HN 0.323 nan 8.270 nan 0.000 0.636 369 G N 0.000 108.832 108.800 0.054 0.000 5.446 369 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 369 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 369 G CA 0.000 45.127 45.100 0.044 0.000 0.502 369 G HN 0.000 nan 8.290 nan 0.000 0.925