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 2uu7_1_E DATA FIRST_RESID 3 DATA SEQUENCE TSASSHLNKG IKQVYMSLPQ GEKVQAMYIW IDGTGEGLRC KTRTLDSEPK DATA SEQUENCE GVEELPEWNF DGSSTFQSEG SNSDMYLVPA AMFRDPFRKD PNKLVFCEVF DATA SEQUENCE KYNRKPAETN LRHTCKRIMD MVSNQHPWFG MEQEYTLMGT DGHPFGWPSN DATA SEQUENCE GFPGPQGPYY CGVGADKAYG RDIVEAHYRA CLYAGIKIAG TNAEVMPAQW DATA SEQUENCE EFQIGPCEGI DMGDHLWVAR FILHRVCEDF GVIATFDPKP IPGNWNGAGC DATA SEQUENCE HTNFSTKAMR EENGLKYIEE SIEKLSKRHQ YHIRAYDPKG GLDNARRLTG DATA SEQUENCE FHETSNINDF SAGVANRGAS IRIPRTVGQE KKGYFEDRRP SANCDPFSVT DATA SEQUENCE EALIRTCLLN ETGDEPFQYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.749 174.700 0.081 0.000 1.109 3 T CA 0.000 62.199 62.100 0.164 0.000 1.349 3 T CB 0.000 68.953 68.868 0.142 0.000 0.612 4 S N 1.728 117.386 115.700 -0.070 0.000 2.568 4 S HA 0.642 5.112 4.470 0.000 0.000 0.282 4 S C 1.843 176.367 174.600 -0.127 0.000 1.338 4 S CA 0.078 58.228 58.200 -0.084 0.000 1.045 4 S CB 1.143 64.278 63.200 -0.108 0.000 0.873 4 S HN 0.790 nan 8.310 nan 0.000 0.516 5 A N 3.754 126.580 122.820 0.011 0.000 1.908 5 A HA -0.031 4.289 4.320 0.000 0.000 0.218 5 A C 2.378 179.964 177.584 0.003 0.000 1.181 5 A CA 1.989 54.086 52.037 0.100 0.000 0.627 5 A CB -1.453 17.588 19.000 0.068 0.000 0.818 5 A HN 0.987 nan 8.150 nan 0.000 0.445 6 S N 0.617 116.276 115.700 -0.068 0.000 2.423 6 S HA -0.137 4.333 4.470 0.000 0.000 0.231 6 S C 2.150 176.668 174.600 -0.136 0.000 1.014 6 S CA 1.408 59.557 58.200 -0.085 0.000 0.965 6 S CB -0.454 62.689 63.200 -0.095 0.000 0.785 6 S HN 0.910 nan 8.310 nan 0.000 0.495 7 S N 1.690 117.246 115.700 -0.240 0.000 2.447 7 S HA -0.124 4.346 4.470 0.000 0.000 0.233 7 S C 1.332 175.751 174.600 -0.301 0.000 1.006 7 S CA 0.742 58.763 58.200 -0.299 0.000 0.957 7 S CB -0.621 62.372 63.200 -0.346 0.000 0.773 7 S HN 0.621 nan 8.310 nan 0.000 0.507 8 H N 0.842 119.902 119.070 -0.016 0.000 2.539 8 H HA 0.391 4.947 4.556 0.000 0.000 0.267 8 H C 0.636 175.956 175.328 -0.014 0.000 0.982 8 H CA -0.139 55.904 56.048 -0.008 0.000 1.146 8 H CB -0.239 29.522 29.762 -0.001 0.000 1.382 8 H HN 0.396 nan 8.280 nan 0.000 0.577 9 L N 1.634 122.882 121.223 0.042 0.000 2.483 9 L HA -0.027 4.313 4.340 0.000 0.000 0.275 9 L C 1.349 178.228 176.870 0.014 0.000 1.220 9 L CA -0.107 54.745 54.840 0.021 0.000 0.833 9 L CB 0.334 42.386 42.059 -0.011 0.000 1.102 9 L HN 0.131 nan 8.230 nan 0.000 0.490 10 N N 1.990 120.701 118.700 0.019 0.000 2.416 10 N HA -0.053 4.687 4.740 0.000 0.000 0.271 10 N C 0.537 176.052 175.510 0.008 0.000 1.245 10 N CA 0.018 53.079 53.050 0.018 0.000 0.940 10 N CB 0.810 39.312 38.487 0.026 0.000 1.175 10 N HN 0.438 nan 8.380 nan 0.000 0.483 11 K N 2.927 123.322 120.400 -0.008 0.000 2.217 11 K HA -0.005 4.315 4.320 0.000 0.000 0.202 11 K C 1.727 178.324 176.600 -0.006 0.000 1.051 11 K CA 0.658 56.930 56.287 -0.025 0.000 0.952 11 K CB -0.570 31.894 32.500 -0.060 0.000 0.736 11 K HN 0.662 nan 8.250 nan 0.000 0.453 12 G N 1.214 110.016 108.800 0.003 0.000 2.432 12 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 12 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 12 G C 1.657 176.572 174.900 0.024 0.000 1.135 12 G CA 0.421 45.525 45.100 0.007 0.000 0.767 12 G HN 0.225 nan 8.290 nan 0.000 0.550 13 I N 0.051 120.650 120.570 0.049 0.000 2.202 13 I HA -0.125 4.045 4.170 0.000 0.000 0.242 13 I C 2.750 178.986 176.117 0.198 0.000 1.091 13 I CA 1.208 62.572 61.300 0.108 0.000 1.368 13 I CB -0.157 37.918 38.000 0.126 0.000 1.058 13 I HN 0.120 nan 8.210 nan 0.000 0.410 14 K N 0.528 121.006 120.400 0.131 0.000 2.032 14 K HA -0.306 4.014 4.320 0.000 0.000 0.209 14 K C 2.234 178.914 176.600 0.133 0.000 1.048 14 K CA 1.818 58.183 56.287 0.130 0.000 0.927 14 K CB -0.110 32.407 32.500 0.027 0.000 0.712 14 K HN 0.099 nan 8.250 nan 0.000 0.441 15 Q N 0.905 120.742 119.800 0.062 0.000 2.077 15 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 15 Q C 1.997 178.012 176.000 0.025 0.000 0.989 15 Q CA 1.732 57.553 55.803 0.030 0.000 0.853 15 Q CB -0.559 28.180 28.738 0.002 0.000 0.907 15 Q HN 0.206 nan 8.270 nan 0.000 0.418 16 V N -0.078 119.836 119.914 0.000 0.000 2.282 16 V HA -0.299 3.821 4.120 0.000 0.000 0.249 16 V C 1.913 177.940 176.094 -0.111 0.000 1.057 16 V CA 2.173 64.416 62.300 -0.095 0.000 1.032 16 V CB -0.682 31.020 31.823 -0.203 0.000 0.645 16 V HN 0.408 nan 8.190 nan 0.000 0.447 17 Y N -1.990 118.306 120.300 -0.008 0.000 2.337 17 Y HA -0.083 4.467 4.550 0.000 0.000 0.293 17 Y C 2.467 178.366 175.900 -0.002 0.000 1.123 17 Y CA 0.910 59.007 58.100 -0.004 0.000 1.201 17 Y CB -0.267 38.190 38.460 -0.004 0.000 1.011 17 Y HN 0.139 nan 8.280 nan 0.000 0.545 18 M N -0.483 119.209 119.600 0.152 0.000 2.460 18 M HA -0.088 4.392 4.480 0.000 0.000 0.263 18 M C 1.552 177.881 176.300 0.049 0.000 1.071 18 M CA 1.159 56.510 55.300 0.086 0.000 1.096 18 M CB -1.197 31.438 32.600 0.057 0.000 1.408 18 M HN 0.255 nan 8.290 nan 0.000 0.463 19 S N -0.741 114.976 115.700 0.030 0.000 2.583 19 S HA 0.340 4.810 4.470 0.000 0.000 0.239 19 S C 0.378 174.982 174.600 0.007 0.000 0.966 19 S CA -0.500 57.706 58.200 0.010 0.000 0.973 19 S CB -0.523 62.674 63.200 -0.005 0.000 0.794 19 S HN 0.314 nan 8.310 nan 0.000 0.463 20 L N 2.486 123.722 121.223 0.021 0.000 2.367 20 L HA 0.376 4.716 4.340 0.000 0.000 0.275 20 L C -2.258 174.628 176.870 0.027 0.000 1.129 20 L CA -1.984 52.868 54.840 0.020 0.000 0.839 20 L CB 0.009 42.093 42.059 0.041 0.000 1.133 20 L HN 0.049 nan 8.230 nan 0.000 0.453 21 P HA -0.018 nan 4.420 nan 0.000 0.267 21 P C 0.017 177.333 177.300 0.028 0.000 1.209 21 P CA -0.177 62.936 63.100 0.022 0.000 0.763 21 P CB 0.558 32.267 31.700 0.015 0.000 0.816 22 Q N 2.820 122.639 119.800 0.032 0.000 2.354 22 Q HA 0.164 4.504 4.340 0.000 0.000 0.203 22 Q C 0.806 176.825 176.000 0.030 0.000 0.933 22 Q CA 0.639 56.464 55.803 0.036 0.000 0.901 22 Q CB -0.071 28.693 28.738 0.043 0.000 1.007 22 Q HN 0.535 nan 8.270 nan 0.000 0.495 23 G N 1.099 109.914 108.800 0.025 0.000 2.587 23 G HA2 -0.297 3.664 3.960 0.000 0.000 0.212 23 G HA3 -0.297 3.664 3.960 0.000 0.000 0.212 23 G C -0.248 174.665 174.900 0.020 0.000 1.327 23 G CA -0.010 45.102 45.100 0.021 0.000 0.898 23 G HN 0.307 nan 8.290 nan 0.000 0.551 24 E N 0.478 120.688 120.200 0.017 0.000 2.216 24 E HA 0.047 4.397 4.350 0.000 0.000 0.192 24 E C 1.165 177.775 176.600 0.016 0.000 0.988 24 E CA 0.685 57.093 56.400 0.014 0.000 0.834 24 E CB 0.011 29.717 29.700 0.010 0.000 0.772 24 E HN 0.360 nan 8.360 nan 0.000 0.479 25 K N 1.037 121.447 120.400 0.017 0.000 2.230 25 K HA 0.244 4.564 4.320 0.000 0.000 0.253 25 K C -0.173 176.443 176.600 0.027 0.000 1.008 25 K CA -0.008 56.289 56.287 0.018 0.000 0.910 25 K CB 1.351 33.861 32.500 0.016 0.000 0.994 25 K HN -0.142 nan 8.250 nan 0.000 0.495 26 V N 1.486 121.417 119.914 0.029 0.000 2.888 26 V HA 0.169 4.289 4.120 0.000 0.000 0.309 26 V C -0.750 175.376 176.094 0.053 0.000 1.114 26 V CA -0.954 61.372 62.300 0.042 0.000 0.940 26 V CB 2.184 34.030 31.823 0.038 0.000 1.021 26 V HN 0.635 nan 8.190 nan 0.000 0.426 27 Q N 2.416 122.261 119.800 0.075 0.000 2.257 27 Q HA 0.778 5.118 4.340 0.000 0.000 0.255 27 Q C -0.396 175.683 176.000 0.133 0.000 0.920 27 Q CA -0.484 55.379 55.803 0.100 0.000 0.927 27 Q CB 2.233 31.037 28.738 0.111 0.000 1.229 27 Q HN 0.886 nan 8.270 nan 0.000 0.433 28 A N 3.348 126.269 122.820 0.169 0.000 2.311 28 A HA 0.535 4.855 4.320 0.000 0.000 0.306 28 A C -0.847 176.962 177.584 0.375 0.000 1.189 28 A CA -0.642 51.542 52.037 0.245 0.000 0.791 28 A CB 0.766 19.937 19.000 0.285 0.000 1.172 28 A HN 0.845 nan 8.150 nan 0.000 0.481 29 M N 3.490 123.287 119.600 0.329 0.000 2.080 29 M HA 0.505 4.985 4.480 0.000 0.000 0.350 29 M C -1.741 174.793 176.300 0.390 0.000 1.173 29 M CA -0.342 55.178 55.300 0.366 0.000 1.052 29 M CB 0.257 33.017 32.600 0.267 0.000 1.577 29 M HN 0.636 nan 8.290 nan 0.000 0.455 30 Y N 5.477 125.955 120.300 0.298 0.000 2.313 30 Y HA 0.499 5.049 4.550 0.000 0.000 0.332 30 Y C -0.241 175.825 175.900 0.276 0.000 1.071 30 Y CA -0.389 57.901 58.100 0.315 0.000 1.169 30 Y CB 0.746 39.475 38.460 0.448 0.000 1.192 30 Y HN 0.559 nan 8.280 nan 0.000 0.487 31 I N 3.825 124.574 120.570 0.298 0.000 2.509 31 I HA 0.456 4.626 4.170 0.000 0.000 0.293 31 I C -0.941 175.403 176.117 0.379 0.000 1.020 31 I CA -0.683 60.669 61.300 0.085 0.000 1.088 31 I CB 1.508 39.348 38.000 -0.268 0.000 1.267 31 I HN 0.760 nan 8.210 nan 0.000 0.430 32 W N 5.230 126.501 121.300 -0.048 0.000 2.988 32 W HA 0.761 5.422 4.660 0.000 0.000 0.355 32 W C -2.202 174.252 176.519 -0.109 0.000 1.233 32 W CA -1.007 56.283 57.345 -0.091 0.000 1.176 32 W CB 0.402 29.754 29.460 -0.180 0.000 1.477 32 W HN 0.079 nan 8.180 nan 0.000 0.582 33 I N 2.847 123.442 120.570 0.041 0.000 2.353 33 I HA 0.116 4.286 4.170 0.000 0.000 0.293 33 I C 0.455 176.589 176.117 0.029 0.000 0.992 33 I CA -0.554 60.667 61.300 -0.132 0.000 1.268 33 I CB 0.608 38.435 38.000 -0.288 0.000 1.387 33 I HN 0.367 nan 8.210 nan 0.000 0.478 34 D N 4.115 124.497 120.400 -0.030 0.000 2.370 34 D HA -0.032 4.608 4.640 0.000 0.000 0.235 34 D C 1.305 177.705 176.300 0.168 0.000 1.228 34 D CA 0.480 54.528 54.000 0.080 0.000 0.884 34 D CB 1.086 41.948 40.800 0.105 0.000 1.201 34 D HN 0.763 nan 8.370 nan 0.000 0.456 35 G N -0.315 108.634 108.800 0.249 0.000 2.535 35 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 35 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 35 G C 1.305 176.314 174.900 0.182 0.000 1.122 35 G CA 1.302 46.547 45.100 0.242 0.000 0.769 35 G HN 0.571 nan 8.290 nan 0.000 0.549 36 T N -2.943 111.718 114.554 0.177 0.000 3.081 36 T HA 0.329 4.680 4.350 0.000 0.000 0.255 36 T C 2.099 176.866 174.700 0.112 0.000 1.113 36 T CA 0.948 63.102 62.100 0.090 0.000 1.082 36 T CB 0.060 68.973 68.868 0.074 0.000 0.939 36 T HN 1.135 nan 8.240 nan 0.000 0.506 37 G N 1.336 110.219 108.800 0.139 0.000 2.189 37 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 37 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 37 G C 0.672 175.744 174.900 0.286 0.000 0.975 37 G CA 0.703 45.911 45.100 0.180 0.000 0.644 37 G HN 0.599 nan 8.290 nan 0.000 0.537 38 E N -0.695 119.659 120.200 0.256 0.000 2.414 38 E HA 0.263 4.613 4.350 0.000 0.000 0.208 38 E C 1.584 178.395 176.600 0.353 0.000 0.820 38 E CA 0.205 56.813 56.400 0.346 0.000 1.143 38 E CB 0.588 30.427 29.700 0.231 0.000 1.150 38 E HN 0.436 nan 8.360 nan 0.000 0.540 39 G N 1.317 110.237 108.800 0.200 0.000 2.448 39 G HA2 0.541 4.501 3.960 0.000 0.000 0.285 39 G HA3 0.541 4.501 3.960 0.000 0.000 0.285 39 G C -0.620 174.308 174.900 0.046 0.000 1.176 39 G CA -0.424 44.748 45.100 0.120 0.000 0.852 39 G HN -0.075 nan 8.290 nan 0.000 0.530 40 L N 1.238 122.473 121.223 0.019 0.000 2.334 40 L HA 0.637 4.977 4.340 0.000 0.000 0.276 40 L C 0.099 176.796 176.870 -0.287 0.000 1.014 40 L CA -1.077 53.726 54.840 -0.062 0.000 0.815 40 L CB 1.923 44.129 42.059 0.243 0.000 1.268 40 L HN 0.353 nan 8.230 nan 0.000 0.428 41 R N 1.289 121.353 120.500 -0.725 0.000 2.892 41 R HA 0.829 5.169 4.340 0.000 0.000 0.265 41 R C -1.024 174.580 176.300 -1.160 0.000 1.025 41 R CA -0.604 54.835 56.100 -1.100 0.000 0.982 41 R CB 2.001 31.216 30.300 -1.807 0.000 1.185 41 R HN 0.893 nan 8.270 nan 0.000 0.484 42 C N -1.287 117.536 119.300 -0.795 0.000 3.307 42 C HA 0.757 5.217 4.460 0.000 0.000 0.333 42 C C -1.153 173.834 174.990 -0.005 0.000 1.291 42 C CA -1.049 57.796 59.018 -0.288 0.000 1.273 42 C CB 2.112 29.828 27.740 -0.039 0.000 1.580 42 C HN 0.957 nan 8.230 nan 0.000 0.481 43 K N 0.411 120.938 120.400 0.213 0.000 2.533 43 K HA 0.871 5.191 4.320 0.000 0.000 0.284 43 K C -1.328 175.487 176.600 0.357 0.000 1.025 43 K CA -0.319 56.080 56.287 0.188 0.000 0.900 43 K CB 1.768 34.288 32.500 0.033 0.000 1.519 43 K HN 0.694 nan 8.250 nan 0.000 0.432 44 T N 1.106 115.884 114.554 0.374 0.000 2.886 44 T HA 0.472 4.822 4.350 0.000 0.000 0.292 44 T C -1.170 173.747 174.700 0.361 0.000 1.012 44 T CA -0.944 61.383 62.100 0.378 0.000 0.982 44 T CB 1.191 70.199 68.868 0.234 0.000 1.018 44 T HN 0.654 nan 8.240 nan 0.000 0.451 45 R N 0.665 121.260 120.500 0.158 0.000 2.807 45 R HA 0.741 5.081 4.340 0.000 0.000 0.276 45 R C -0.939 175.334 176.300 -0.045 0.000 0.979 45 R CA -0.850 55.187 56.100 -0.104 0.000 0.928 45 R CB 0.782 30.670 30.300 -0.686 0.000 1.191 45 R HN 0.441 nan 8.270 nan 0.000 0.471 46 T N 2.976 117.498 114.554 -0.052 0.000 2.907 46 T HA 0.345 4.695 4.350 0.000 0.000 0.298 46 T C 0.248 174.918 174.700 -0.050 0.000 1.017 46 T CA -0.371 61.714 62.100 -0.024 0.000 1.118 46 T CB 0.556 69.415 68.868 -0.015 0.000 0.948 46 T HN 0.309 nan 8.240 nan 0.000 0.531 47 L N 1.533 122.747 121.223 -0.016 0.000 2.301 47 L HA 0.454 4.794 4.340 0.000 0.000 0.264 47 L C 0.749 177.613 176.870 -0.009 0.000 1.016 47 L CA -0.994 53.834 54.840 -0.019 0.000 0.821 47 L CB 1.632 43.693 42.059 0.003 0.000 1.346 47 L HN 0.552 nan 8.230 nan 0.000 0.429 48 D N -0.071 120.321 120.400 -0.013 0.000 2.323 48 D HA 0.023 4.663 4.640 0.000 0.000 0.209 48 D C 0.271 176.570 176.300 -0.001 0.000 0.973 48 D CA 0.720 54.715 54.000 -0.008 0.000 0.874 48 D CB 0.593 41.386 40.800 -0.012 0.000 0.930 48 D HN 0.586 nan 8.370 nan 0.000 0.521 49 S N -1.099 114.602 115.700 0.002 0.000 2.615 49 S HA 0.173 4.643 4.470 0.000 0.000 0.268 49 S C -0.812 173.793 174.600 0.009 0.000 1.146 49 S CA -1.081 57.123 58.200 0.006 0.000 0.818 49 S CB 2.247 65.449 63.200 0.003 0.000 1.111 49 S HN -0.025 nan 8.310 nan 0.000 0.465 50 E N 2.442 122.649 120.200 0.011 0.000 2.328 50 E HA 0.255 4.605 4.350 0.000 0.000 0.265 50 E C -1.993 174.610 176.600 0.005 0.000 1.057 50 E CA -1.517 54.891 56.400 0.012 0.000 0.916 50 E CB 0.247 29.954 29.700 0.012 0.000 0.993 50 E HN 0.385 nan 8.360 nan 0.000 0.446 51 P HA 0.015 nan 4.420 nan 0.000 0.271 51 P C -0.314 176.979 177.300 -0.012 0.000 1.216 51 P CA -0.151 62.948 63.100 -0.003 0.000 0.776 51 P CB 1.188 32.886 31.700 -0.003 0.000 0.881 52 K N 1.083 121.474 120.400 -0.015 0.000 2.379 52 K HA 0.289 4.609 4.320 0.000 0.000 0.194 52 K C 0.630 177.212 176.600 -0.030 0.000 1.031 52 K CA 0.354 56.630 56.287 -0.020 0.000 1.037 52 K CB -0.045 32.446 32.500 -0.015 0.000 0.824 52 K HN 0.769 nan 8.250 nan 0.000 0.516 53 G N -1.982 106.799 108.800 -0.032 0.000 2.523 53 G HA2 0.125 4.085 3.960 0.000 0.000 0.291 53 G HA3 0.125 4.085 3.960 0.000 0.000 0.291 53 G C -0.241 174.633 174.900 -0.043 0.000 1.450 53 G CA -0.268 44.806 45.100 -0.044 0.000 0.790 53 G HN -0.132 nan 8.290 nan 0.000 0.496 54 V N 0.136 120.016 119.914 -0.057 0.000 2.546 54 V HA -0.153 3.967 4.120 0.000 0.000 0.254 54 V C 2.421 178.499 176.094 -0.027 0.000 1.076 54 V CA 3.291 65.559 62.300 -0.053 0.000 1.087 54 V CB -0.499 31.289 31.823 -0.059 0.000 0.674 54 V HN 0.794 nan 8.190 nan 0.000 0.470 55 E N 0.287 120.475 120.200 -0.019 0.000 2.204 55 E HA -0.185 4.165 4.350 0.000 0.000 0.194 55 E C 1.949 178.547 176.600 -0.004 0.000 0.989 55 E CA 1.443 57.839 56.400 -0.008 0.000 0.824 55 E CB -0.320 29.375 29.700 -0.007 0.000 0.756 55 E HN 0.746 nan 8.360 nan 0.000 0.477 56 E N 0.271 120.466 120.200 -0.007 0.000 2.511 56 E HA 0.038 4.388 4.350 0.000 0.000 0.196 56 E C -0.229 176.376 176.600 0.008 0.000 1.066 56 E CA -0.006 56.392 56.400 -0.002 0.000 0.871 56 E CB 0.040 29.736 29.700 -0.006 0.000 0.863 56 E HN 0.251 nan 8.360 nan 0.000 0.520 57 L N 2.854 124.087 121.223 0.015 0.000 2.275 57 L HA 0.296 4.636 4.340 0.000 0.000 0.288 57 L C -1.971 174.953 176.870 0.089 0.000 1.046 57 L CA -2.292 52.577 54.840 0.049 0.000 0.805 57 L CB 0.582 42.652 42.059 0.018 0.000 1.193 57 L HN -0.143 nan 8.230 nan 0.000 0.426 58 P HA 0.049 nan 4.420 nan 0.000 0.268 58 P C -0.543 176.868 177.300 0.186 0.000 1.208 58 P CA -0.203 62.947 63.100 0.083 0.000 0.777 58 P CB 0.635 32.326 31.700 -0.014 0.000 0.875 59 E N 0.068 120.359 120.200 0.153 0.000 2.391 59 E HA 0.243 4.593 4.350 0.000 0.000 0.255 59 E C -0.608 176.162 176.600 0.284 0.000 1.187 59 E CA 0.101 56.644 56.400 0.238 0.000 0.941 59 E CB 0.514 30.317 29.700 0.170 0.000 1.010 59 E HN 0.443 nan 8.360 nan 0.000 0.458 60 W N 0.625 121.981 121.300 0.094 0.000 2.961 60 W HA 0.253 4.913 4.660 0.000 0.000 0.368 60 W C -1.452 175.031 176.519 -0.058 0.000 1.213 60 W CA -0.564 56.750 57.345 -0.052 0.000 1.173 60 W CB 0.904 30.179 29.460 -0.309 0.000 1.487 60 W HN 0.664 nan 8.180 nan 0.000 0.585 61 N N 0.907 119.550 118.700 -0.094 0.000 2.774 61 N HA 0.713 5.453 4.740 0.000 0.000 0.264 61 N C -1.383 173.779 175.510 -0.581 0.000 1.415 61 N CA -0.373 52.385 53.050 -0.486 0.000 0.815 61 N CB 2.901 41.046 38.487 -0.570 0.000 1.514 61 N HN 0.374 nan 8.380 nan 0.000 0.523 62 F N -2.377 117.178 119.950 -0.657 0.000 2.817 62 F HA 0.428 4.956 4.527 0.000 0.000 0.317 62 F C -1.683 173.905 175.800 -0.354 0.000 1.168 62 F CA -1.131 56.553 58.000 -0.527 0.000 0.911 62 F CB 0.807 39.447 39.000 -0.599 0.000 1.337 62 F HN 0.269 nan 8.300 nan 0.000 0.464 63 D N 0.952 121.350 120.400 -0.003 0.000 2.393 63 D HA 0.280 4.920 4.640 0.000 0.000 0.232 63 D C 1.167 177.502 176.300 0.058 0.000 1.192 63 D CA 0.334 54.287 54.000 -0.079 0.000 0.882 63 D CB 1.444 42.224 40.800 -0.033 0.000 1.038 63 D HN 0.887 nan 8.370 nan 0.000 0.499 64 G N 2.365 111.061 108.800 -0.174 0.000 2.498 64 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 64 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 64 G C 1.410 176.342 174.900 0.054 0.000 1.119 64 G CA 0.930 46.040 45.100 0.016 0.000 0.766 64 G HN 0.536 nan 8.290 nan 0.000 0.552 65 S N -0.180 115.517 115.700 -0.005 0.000 2.489 65 S HA 0.058 4.528 4.470 0.000 0.000 0.228 65 S C 2.068 176.641 174.600 -0.046 0.000 0.995 65 S CA 1.131 59.325 58.200 -0.010 0.000 0.934 65 S CB 0.022 63.207 63.200 -0.025 0.000 0.771 65 S HN 0.115 nan 8.310 nan 0.000 0.522 66 S N 1.558 117.232 115.700 -0.044 0.000 2.593 66 S HA 0.102 4.572 4.470 0.000 0.000 0.217 66 S C 1.195 175.649 174.600 -0.244 0.000 0.966 66 S CA 0.759 58.888 58.200 -0.118 0.000 0.914 66 S CB 0.125 63.291 63.200 -0.056 0.000 0.776 66 S HN 0.892 nan 8.310 nan 0.000 0.523 67 T N -1.694 112.759 114.554 -0.167 0.000 3.339 67 T HA 0.394 4.744 4.350 0.000 0.000 0.292 67 T C 0.231 174.863 174.700 -0.112 0.000 1.012 67 T CA -0.594 61.379 62.100 -0.212 0.000 0.937 67 T CB -1.062 67.872 68.868 0.110 0.000 1.164 67 T HN 0.202 nan 8.240 nan 0.000 0.509 68 F N 0.669 120.670 119.950 0.084 0.000 3.080 68 F HA -0.214 4.313 4.527 0.000 0.000 0.292 68 F C 1.041 176.889 175.800 0.080 0.000 0.891 68 F CA 0.289 58.328 58.000 0.065 0.000 1.086 68 F CB -2.310 36.719 39.000 0.049 0.000 1.095 68 F HN 0.394 nan 8.300 nan 0.000 0.633 69 Q N -0.656 119.264 119.800 0.199 0.000 2.113 69 Q HA 0.254 4.594 4.340 0.000 0.000 0.225 69 Q C 0.404 176.465 176.000 0.102 0.000 0.786 69 Q CA 0.540 56.443 55.803 0.167 0.000 0.989 69 Q CB 1.377 30.241 28.738 0.212 0.000 1.174 69 Q HN 0.449 nan 8.270 nan 0.000 0.470 70 S N -0.883 114.863 115.700 0.077 0.000 2.636 70 S HA 0.425 4.896 4.470 0.000 0.000 0.266 70 S C -1.631 172.987 174.600 0.031 0.000 1.147 70 S CA -0.968 57.259 58.200 0.046 0.000 0.815 70 S CB 1.349 64.556 63.200 0.012 0.000 1.119 70 S HN 0.047 nan 8.310 nan 0.000 0.470 71 E N 0.522 120.730 120.200 0.014 0.000 2.227 71 E HA 0.617 4.967 4.350 0.000 0.000 0.268 71 E C 1.455 178.036 176.600 -0.032 0.000 0.990 71 E CA -0.318 56.082 56.400 0.000 0.000 0.856 71 E CB 0.423 30.126 29.700 0.006 0.000 1.159 71 E HN 0.890 nan 8.360 nan 0.000 0.401 72 G N 1.463 110.246 108.800 -0.029 0.000 3.331 72 G HA2 -0.470 3.490 3.960 0.000 0.000 0.259 72 G HA3 -0.470 3.490 3.960 0.000 0.000 0.259 72 G C 1.497 176.352 174.900 -0.074 0.000 1.004 72 G CA 2.323 47.397 45.100 -0.044 0.000 0.753 72 G HN 0.601 nan 8.290 nan 0.000 1.125 73 S N 0.018 115.664 115.700 -0.090 0.000 2.368 73 S HA -0.041 4.429 4.470 0.000 0.000 0.224 73 S C 1.366 175.855 174.600 -0.185 0.000 1.029 73 S CA 1.311 59.440 58.200 -0.118 0.000 0.988 73 S CB -0.090 63.045 63.200 -0.109 0.000 0.838 73 S HN 0.426 nan 8.310 nan 0.000 0.462 74 N N 1.878 120.418 118.700 -0.268 0.000 3.025 74 N HA 0.271 5.011 4.740 0.000 0.000 0.315 74 N C 0.471 175.812 175.510 -0.281 0.000 1.511 74 N CA 0.378 53.161 53.050 -0.444 0.000 1.097 74 N CB 0.975 38.826 38.487 -1.060 0.000 1.395 74 N HN 0.615 nan 8.380 nan 0.000 0.511 75 S N -1.062 114.530 115.700 -0.179 0.000 2.470 75 S HA -0.071 4.399 4.470 0.000 0.000 0.225 75 S C 0.616 175.101 174.600 -0.192 0.000 1.006 75 S CA -0.148 57.969 58.200 -0.137 0.000 0.934 75 S CB -0.113 63.022 63.200 -0.108 0.000 0.778 75 S HN 0.402 nan 8.310 nan 0.000 0.517 76 D N 1.746 122.019 120.400 -0.212 0.000 2.443 76 D HA 0.232 4.872 4.640 0.000 0.000 0.239 76 D C 0.054 176.083 176.300 -0.452 0.000 1.136 76 D CA 0.300 54.088 54.000 -0.354 0.000 0.879 76 D CB 0.531 41.161 40.800 -0.282 0.000 1.195 76 D HN 0.254 nan 8.370 nan 0.000 0.443 77 M N 0.504 119.573 119.600 -0.885 0.000 2.631 77 M HA 0.350 4.831 4.480 0.000 0.000 0.288 77 M C -1.430 174.177 176.300 -1.156 0.000 1.260 77 M CA -0.946 53.826 55.300 -0.880 0.000 0.842 77 M CB 2.316 34.304 32.600 -1.019 0.000 1.743 77 M HN 0.334 nan 8.290 nan 0.000 0.461 78 Y N 0.923 121.050 120.300 -0.288 0.000 2.409 78 Y HA 0.627 5.177 4.550 0.000 0.000 0.343 78 Y C -0.682 175.220 175.900 0.003 0.000 0.973 78 Y CA -0.692 57.347 58.100 -0.103 0.000 1.064 78 Y CB 1.645 40.104 38.460 -0.002 0.000 1.207 78 Y HN 0.439 nan 8.280 nan 0.000 0.452 79 L N 4.145 125.460 121.223 0.154 0.000 2.287 79 L HA 0.625 4.965 4.340 0.000 0.000 0.287 79 L C -0.979 176.062 176.870 0.285 0.000 1.022 79 L CA -0.934 54.009 54.840 0.172 0.000 0.814 79 L CB 1.153 43.290 42.059 0.130 0.000 1.217 79 L HN 0.328 nan 8.230 nan 0.000 0.420 80 V N 4.343 124.412 119.914 0.257 0.000 2.350 80 V HA 0.317 4.437 4.120 0.000 0.000 0.285 80 V C -2.148 174.021 176.094 0.124 0.000 1.014 80 V CA -2.031 60.399 62.300 0.216 0.000 0.831 80 V CB 1.304 33.276 31.823 0.247 0.000 1.000 80 V HN 0.571 nan 8.190 nan 0.000 0.433 81 P HA 0.042 nan 4.420 nan 0.000 0.263 81 P C 0.340 177.641 177.300 0.002 0.000 1.168 81 P CA 0.674 63.766 63.100 -0.013 0.000 0.759 81 P CB 0.926 32.605 31.700 -0.035 0.000 0.782 82 A N 2.825 125.638 122.820 -0.013 0.000 1.933 82 A HA 0.629 4.949 4.320 0.000 0.000 0.198 82 A C 0.523 178.155 177.584 0.079 0.000 1.617 82 A CA 0.938 52.991 52.037 0.027 0.000 1.039 82 A CB 0.043 19.033 19.000 -0.018 0.000 1.066 82 A HN 0.565 nan 8.150 nan 0.000 0.484 83 A N -0.344 122.556 122.820 0.133 0.000 2.449 83 A HA 0.754 5.074 4.320 0.000 0.000 0.302 83 A C -0.816 176.752 177.584 -0.028 0.000 1.048 83 A CA -0.251 51.828 52.037 0.070 0.000 0.708 83 A CB 1.055 20.211 19.000 0.260 0.000 1.274 83 A HN 0.477 nan 8.150 nan 0.000 0.410 84 M N 1.750 121.163 119.600 -0.311 0.000 2.456 84 M HA 0.835 5.315 4.480 0.000 0.000 0.324 84 M C -2.042 173.885 176.300 -0.621 0.000 1.124 84 M CA -0.443 54.697 55.300 -0.267 0.000 0.959 84 M CB 1.234 33.729 32.600 -0.174 0.000 1.692 84 M HN 0.665 nan 8.290 nan 0.000 0.444 85 F N 1.092 121.033 119.950 -0.016 0.000 2.643 85 F HA 0.560 5.088 4.527 0.000 0.000 0.314 85 F C -0.373 175.422 175.800 -0.008 0.000 1.096 85 F CA -0.902 57.079 58.000 -0.032 0.000 0.953 85 F CB 1.655 40.621 39.000 -0.056 0.000 1.345 85 F HN 0.457 nan 8.300 nan 0.000 0.468 86 R N 0.663 121.276 120.500 0.187 0.000 2.491 86 R HA 0.154 4.494 4.340 0.000 0.000 0.283 86 R C -0.843 175.582 176.300 0.208 0.000 1.072 86 R CA -0.450 55.733 56.100 0.138 0.000 1.048 86 R CB 0.272 30.570 30.300 -0.003 0.000 0.983 86 R HN 0.405 nan 8.270 nan 0.000 0.450 87 D N 4.085 124.607 120.400 0.203 0.000 2.336 87 D HA 0.066 4.706 4.640 0.000 0.000 0.249 87 D C -1.565 174.744 176.300 0.015 0.000 1.213 87 D CA -2.166 51.922 54.000 0.147 0.000 0.870 87 D CB 1.318 42.232 40.800 0.190 0.000 1.076 87 D HN 0.278 nan 8.370 nan 0.000 0.483 88 P HA 0.015 nan 4.420 nan 0.000 0.245 88 P C 0.999 177.905 177.300 -0.657 0.000 1.206 88 P CA 0.361 63.098 63.100 -0.604 0.000 0.781 88 P CB 0.002 31.286 31.700 -0.693 0.000 0.994 89 F N 0.150 120.076 119.950 -0.040 0.000 2.473 89 F HA 0.213 4.740 4.527 0.000 0.000 0.294 89 F C 2.359 178.136 175.800 -0.037 0.000 1.103 89 F CA 0.445 58.418 58.000 -0.045 0.000 1.442 89 F CB -0.197 38.801 39.000 -0.003 0.000 1.097 89 F HN -0.209 nan 8.300 nan 0.000 0.547 90 R N -0.265 120.304 120.500 0.116 0.000 2.419 90 R HA 0.214 4.554 4.340 0.000 0.000 0.235 90 R C -0.262 176.062 176.300 0.040 0.000 0.899 90 R CA -0.149 56.004 56.100 0.089 0.000 1.048 90 R CB 0.448 30.827 30.300 0.131 0.000 1.182 90 R HN -0.046 nan 8.270 nan 0.000 0.544 91 K N 0.732 121.129 120.400 -0.005 0.000 2.217 91 K HA -0.131 4.189 4.320 0.000 0.000 0.777 91 K C -1.269 175.433 176.600 0.170 0.000 2.546 91 K CA 0.527 56.844 56.287 0.049 0.000 1.648 91 K CB -0.379 32.125 32.500 0.007 0.000 2.776 91 K HN 0.023 nan 8.250 nan 0.000 0.158 92 D N 1.796 122.346 120.400 0.251 0.000 2.472 92 D HA 0.022 4.662 4.640 0.000 0.000 0.237 92 D C -1.348 175.012 176.300 0.099 0.000 1.141 92 D CA -0.772 53.319 54.000 0.151 0.000 0.875 92 D CB 0.372 41.243 40.800 0.118 0.000 1.192 92 D HN 0.250 nan 8.370 nan 0.000 0.450 93 P HA 0.032 nan 4.420 nan 0.000 0.257 93 P C -0.293 177.051 177.300 0.073 0.000 1.325 93 P CA -0.094 63.043 63.100 0.062 0.000 0.850 93 P CB 0.419 32.146 31.700 0.044 0.000 1.324 94 N N 1.477 120.235 118.700 0.098 0.000 2.445 94 N HA 0.202 4.942 4.740 0.000 0.000 0.264 94 N C 0.241 175.824 175.510 0.122 0.000 1.227 94 N CA 0.061 53.176 53.050 0.109 0.000 0.963 94 N CB 0.968 39.528 38.487 0.121 0.000 1.188 94 N HN -0.013 nan 8.380 nan 0.000 0.491 95 K N 1.114 121.591 120.400 0.128 0.000 2.469 95 K HA 0.480 4.800 4.320 0.000 0.000 0.254 95 K C -0.593 176.100 176.600 0.155 0.000 0.939 95 K CA -0.544 55.817 56.287 0.124 0.000 0.812 95 K CB 1.970 34.514 32.500 0.073 0.000 1.301 95 K HN 0.382 nan 8.250 nan 0.000 0.433 96 L N 1.461 122.789 121.223 0.175 0.000 2.307 96 L HA 0.515 4.856 4.340 0.000 0.000 0.282 96 L C -0.328 176.623 176.870 0.135 0.000 1.051 96 L CA -1.192 53.751 54.840 0.172 0.000 0.804 96 L CB 1.538 43.724 42.059 0.211 0.000 1.197 96 L HN 0.148 nan 8.230 nan 0.000 0.431 97 V N 3.542 123.485 119.914 0.047 0.000 2.385 97 V HA 0.215 4.335 4.120 0.000 0.000 0.277 97 V C -0.366 175.760 176.094 0.054 0.000 1.012 97 V CA -0.488 61.773 62.300 -0.065 0.000 0.832 97 V CB 1.272 32.798 31.823 -0.494 0.000 1.028 97 V HN 0.406 nan 8.190 nan 0.000 0.436 98 F N 5.037 125.004 119.950 0.028 0.000 2.495 98 F HA 0.502 5.029 4.527 0.000 0.000 0.365 98 F C 0.385 176.229 175.800 0.073 0.000 1.090 98 F CA -0.442 57.602 58.000 0.073 0.000 1.235 98 F CB 0.442 39.548 39.000 0.177 0.000 1.119 98 F HN 0.435 nan 8.300 nan 0.000 0.562 99 C N 4.943 124.021 119.300 -0.371 0.000 2.719 99 C HA 0.495 4.955 4.460 0.000 0.000 0.327 99 C C -0.164 174.546 174.990 -0.467 0.000 1.238 99 C CA -0.944 57.904 59.018 -0.284 0.000 1.727 99 C CB 1.768 29.515 27.740 0.012 0.000 2.256 99 C HN 0.752 nan 8.230 nan 0.000 0.489 100 E N 0.411 120.466 120.200 -0.242 0.000 2.214 100 E HA 0.558 4.908 4.350 0.000 0.000 0.274 100 E C -1.236 175.224 176.600 -0.234 0.000 0.977 100 E CA -0.327 55.907 56.400 -0.277 0.000 0.827 100 E CB 1.712 31.295 29.700 -0.195 0.000 1.130 100 E HN 0.429 nan 8.360 nan 0.000 0.394 101 V N 3.490 123.180 119.914 -0.373 0.000 2.435 101 V HA 0.424 4.544 4.120 0.000 0.000 0.290 101 V C -0.696 175.078 176.094 -0.533 0.000 1.030 101 V CA -0.573 61.577 62.300 -0.251 0.000 0.881 101 V CB 0.431 32.223 31.823 -0.052 0.000 0.983 101 V HN 0.499 nan 8.190 nan 0.000 0.445 102 F N 2.283 122.221 119.950 -0.021 0.000 2.563 102 F HA 0.578 5.105 4.527 0.000 0.000 0.316 102 F C 0.609 176.410 175.800 0.000 0.000 1.076 102 F CA -0.955 57.026 58.000 -0.031 0.000 0.921 102 F CB 1.900 40.877 39.000 -0.037 0.000 1.209 102 F HN 0.344 nan 8.300 nan 0.000 0.462 103 K N 0.896 121.396 120.400 0.167 0.000 2.136 103 K HA 0.083 4.403 4.320 0.000 0.000 0.237 103 K C 0.859 177.572 176.600 0.188 0.000 1.048 103 K CA -0.296 56.068 56.287 0.129 0.000 0.880 103 K CB 0.319 32.855 32.500 0.060 0.000 1.105 103 K HN 0.821 nan 8.250 nan 0.000 0.507 104 Y N 0.429 120.805 120.300 0.127 0.000 2.274 104 Y HA -0.171 4.379 4.550 0.000 0.000 0.290 104 Y C 1.196 177.123 175.900 0.046 0.000 1.145 104 Y CA 1.399 59.603 58.100 0.174 0.000 1.203 104 Y CB -0.573 37.944 38.460 0.095 0.000 0.984 104 Y HN 0.593 nan 8.280 nan 0.000 0.533 105 N N 0.777 118.919 118.700 -0.930 0.000 2.362 105 N HA -0.001 4.739 4.740 0.000 0.000 0.204 105 N C 0.070 175.380 175.510 -0.333 0.000 1.166 105 N CA 0.161 52.806 53.050 -0.675 0.000 0.831 105 N CB -0.417 37.589 38.487 -0.801 0.000 1.008 105 N HN 0.455 nan 8.380 nan 0.000 0.472 106 R N -1.904 118.451 120.500 -0.242 0.000 3.946 106 R HA -0.215 4.125 4.340 0.000 0.000 0.329 106 R C -0.672 175.560 176.300 -0.113 0.000 1.209 106 R CA 0.941 56.911 56.100 -0.215 0.000 0.909 106 R CB -1.746 28.360 30.300 -0.324 0.000 1.355 106 R HN 0.423 nan 8.270 nan 0.000 0.539 107 K N 1.312 121.691 120.400 -0.035 0.000 2.144 107 K HA 0.260 4.580 4.320 0.000 0.000 0.270 107 K C -2.090 174.610 176.600 0.166 0.000 1.005 107 K CA -1.843 54.467 56.287 0.037 0.000 0.932 107 K CB 0.742 33.218 32.500 -0.039 0.000 1.021 107 K HN -0.168 nan 8.250 nan 0.000 0.462 108 P HA -0.041 nan 4.420 nan 0.000 0.269 108 P C -0.987 176.219 177.300 -0.156 0.000 1.209 108 P CA -0.123 62.825 63.100 -0.252 0.000 0.776 108 P CB 0.756 32.253 31.700 -0.337 0.000 0.876 109 A N 3.151 125.843 122.820 -0.214 0.000 2.366 109 A HA 0.095 4.415 4.320 0.000 0.000 0.249 109 A C 1.589 179.146 177.584 -0.045 0.000 1.084 109 A CA -0.304 51.684 52.037 -0.082 0.000 0.794 109 A CB -0.074 18.891 19.000 -0.059 0.000 1.034 109 A HN 0.565 nan 8.150 nan 0.000 0.491 110 E N 0.629 120.835 120.200 0.009 0.000 2.171 110 E HA -0.186 4.164 4.350 0.000 0.000 0.197 110 E C 1.609 178.232 176.600 0.037 0.000 0.997 110 E CA 2.060 58.478 56.400 0.029 0.000 0.810 110 E CB -0.802 28.927 29.700 0.049 0.000 0.738 110 E HN 0.860 nan 8.360 nan 0.000 0.467 111 T N -1.425 113.154 114.554 0.041 0.000 3.069 111 T HA 0.055 4.405 4.350 0.000 0.000 0.252 111 T C 0.717 175.439 174.700 0.036 0.000 1.053 111 T CA -0.389 61.749 62.100 0.063 0.000 0.964 111 T CB -0.206 68.713 68.868 0.085 0.000 1.005 111 T HN -0.144 nan 8.240 nan 0.000 0.532 112 N N 2.115 120.793 118.700 -0.036 0.000 2.671 112 N HA 0.153 4.893 4.740 0.000 0.000 0.274 112 N C 0.651 176.130 175.510 -0.052 0.000 1.188 112 N CA -0.438 52.544 53.050 -0.113 0.000 1.065 112 N CB -0.347 37.957 38.487 -0.305 0.000 1.415 112 N HN 0.457 nan 8.380 nan 0.000 0.511 113 L N 1.541 122.784 121.223 0.033 0.000 2.558 113 L HA 0.138 4.478 4.340 0.000 0.000 0.225 113 L C 2.233 179.056 176.870 -0.078 0.000 1.128 113 L CA 0.036 54.919 54.840 0.071 0.000 0.868 113 L CB -0.078 42.111 42.059 0.215 0.000 1.006 113 L HN 0.451 nan 8.230 nan 0.000 0.454 114 R N -0.014 120.286 120.500 -0.334 0.000 2.075 114 R HA -0.214 4.126 4.340 0.000 0.000 0.232 114 R C 2.316 178.424 176.300 -0.320 0.000 1.126 114 R CA 1.484 57.114 56.100 -0.782 0.000 0.963 114 R CB -0.175 29.511 30.300 -1.023 0.000 0.858 114 R HN 0.283 nan 8.270 nan 0.000 0.435 115 H N -0.003 118.920 119.070 -0.245 0.000 2.267 115 H HA -0.145 4.411 4.556 0.000 0.000 0.291 115 H C 1.645 176.945 175.328 -0.048 0.000 1.094 115 H CA 3.030 59.018 56.048 -0.099 0.000 1.227 115 H CB -0.413 29.313 29.762 -0.060 0.000 1.351 115 H HN 0.167 nan 8.280 nan 0.000 0.483 116 T N -0.853 113.682 114.554 -0.032 0.000 2.821 116 T HA -0.193 4.157 4.350 0.000 0.000 0.267 116 T C 2.413 177.082 174.700 -0.052 0.000 1.046 116 T CA 1.121 63.194 62.100 -0.046 0.000 1.139 116 T CB -1.010 67.896 68.868 0.064 0.000 0.871 116 T HN 0.572 nan 8.240 nan 0.000 0.454 117 C N 1.793 121.067 119.300 -0.044 0.000 2.432 117 C HA -0.058 4.402 4.460 0.000 0.000 0.277 117 C C 2.777 177.752 174.990 -0.025 0.000 1.249 117 C CA 1.330 60.344 59.018 -0.008 0.000 1.725 117 C CB -0.891 26.865 27.740 0.027 0.000 2.028 117 C HN 0.565 nan 8.230 nan 0.000 0.477 118 K N 0.949 121.297 120.400 -0.087 0.000 2.034 118 K HA -0.213 4.107 4.320 0.000 0.000 0.214 118 K C 2.232 178.802 176.600 -0.049 0.000 1.051 118 K CA 2.028 58.282 56.287 -0.055 0.000 0.931 118 K CB -0.601 31.846 32.500 -0.087 0.000 0.715 118 K HN 0.553 nan 8.250 nan 0.000 0.446 119 R N -0.079 120.359 120.500 -0.104 0.000 2.122 119 R HA -0.138 4.202 4.340 0.000 0.000 0.236 119 R C 2.279 178.534 176.300 -0.076 0.000 1.129 119 R CA 2.200 58.241 56.100 -0.098 0.000 0.925 119 R CB -0.596 29.627 30.300 -0.127 0.000 0.850 119 R HN 0.251 nan 8.270 nan 0.000 0.431 120 I N 0.604 121.131 120.570 -0.071 0.000 2.248 120 I HA -0.313 3.857 4.170 0.000 0.000 0.248 120 I C 2.249 178.361 176.117 -0.008 0.000 1.107 120 I CA 1.542 62.800 61.300 -0.070 0.000 1.373 120 I CB -0.813 37.178 38.000 -0.016 0.000 1.055 120 I HN 0.330 nan 8.210 nan 0.000 0.418 121 M N -0.174 119.448 119.600 0.037 0.000 2.254 121 M HA -0.138 4.342 4.480 0.000 0.000 0.265 121 M C 1.754 178.089 176.300 0.058 0.000 1.066 121 M CA 1.312 56.668 55.300 0.092 0.000 1.123 121 M CB -1.048 31.636 32.600 0.139 0.000 1.388 121 M HN 0.185 nan 8.290 nan 0.000 0.425 122 D N 0.325 120.736 120.400 0.019 0.000 2.117 122 D HA -0.073 4.567 4.640 0.000 0.000 0.198 122 D C 2.024 178.315 176.300 -0.016 0.000 0.982 122 D CA 1.080 55.084 54.000 0.006 0.000 0.828 122 D CB -0.218 40.577 40.800 -0.008 0.000 0.967 122 D HN 0.335 nan 8.370 nan 0.000 0.464 123 M N 0.360 119.934 119.600 -0.044 0.000 2.337 123 M HA -0.132 4.348 4.480 0.000 0.000 0.261 123 M C 1.513 177.789 176.300 -0.040 0.000 1.067 123 M CA 0.993 56.254 55.300 -0.065 0.000 1.074 123 M CB 0.143 32.657 32.600 -0.143 0.000 1.395 123 M HN -0.008 nan 8.290 nan 0.000 0.431 124 V N -4.134 115.771 119.914 -0.014 0.000 3.159 124 V HA 0.203 4.323 4.120 0.000 0.000 0.333 124 V C 1.538 177.609 176.094 -0.039 0.000 1.424 124 V CA 0.253 62.548 62.300 -0.008 0.000 1.125 124 V CB -0.526 31.323 31.823 0.042 0.000 1.075 124 V HN 0.333 nan 8.190 nan 0.000 0.482 125 S N 1.914 117.585 115.700 -0.048 0.000 2.419 125 S HA -0.238 4.232 4.470 0.000 0.000 0.235 125 S C 1.468 175.869 174.600 -0.332 0.000 1.019 125 S CA 2.058 60.204 58.200 -0.090 0.000 0.982 125 S CB -0.952 62.234 63.200 -0.023 0.000 0.789 125 S HN 0.769 nan 8.310 nan 0.000 0.490 126 N N 2.261 120.786 118.700 -0.292 0.000 2.309 126 N HA -0.065 4.675 4.740 0.000 0.000 0.182 126 N C 1.592 176.816 175.510 -0.477 0.000 1.018 126 N CA 1.076 53.888 53.050 -0.396 0.000 0.876 126 N CB -0.408 37.975 38.487 -0.173 0.000 0.972 126 N HN 0.615 nan 8.380 nan 0.000 0.434 127 Q N 0.114 119.730 119.800 -0.306 0.000 2.403 127 Q HA 0.050 4.391 4.340 0.000 0.000 0.203 127 Q C -0.535 175.363 176.000 -0.170 0.000 0.932 127 Q CA -0.023 55.658 55.803 -0.204 0.000 0.945 127 Q CB -0.079 28.592 28.738 -0.111 0.000 1.045 127 Q HN 0.457 nan 8.270 nan 0.000 0.511 128 H N 0.423 119.460 119.070 -0.054 0.000 2.514 128 H HA -0.089 4.467 4.556 0.000 0.000 0.318 128 H C -2.436 172.827 175.328 -0.108 0.000 0.994 128 H CA 0.229 56.249 56.048 -0.046 0.000 1.056 128 H CB -1.291 28.393 29.762 -0.129 0.000 1.621 128 H HN 0.319 nan 8.280 nan 0.000 0.360 129 P HA 0.090 nan 4.420 nan 0.000 0.281 129 P C -0.104 177.327 177.300 0.218 0.000 1.252 129 P CA -0.053 63.105 63.100 0.097 0.000 0.778 129 P CB 0.658 32.484 31.700 0.210 0.000 0.895 130 W N 3.529 124.687 121.300 -0.238 0.000 2.587 130 W HA 0.488 5.148 4.660 0.000 0.000 0.324 130 W C -0.764 175.546 176.519 -0.349 0.000 1.040 130 W CA -0.313 56.920 57.345 -0.187 0.000 1.222 130 W CB 0.694 30.097 29.460 -0.095 0.000 1.381 130 W HN 0.240 nan 8.180 nan 0.000 0.483 131 F N 1.141 121.251 119.950 0.266 0.000 2.561 131 F HA 0.810 5.337 4.527 0.000 0.000 0.321 131 F C 0.822 176.623 175.800 0.003 0.000 1.065 131 F CA -1.158 56.918 58.000 0.128 0.000 0.934 131 F CB 2.158 41.191 39.000 0.054 0.000 1.215 131 F HN 0.309 nan 8.300 nan 0.000 0.471 132 G N 1.880 110.778 108.800 0.164 0.000 2.617 132 G HA2 0.690 4.650 3.960 0.000 0.000 0.306 132 G HA3 0.690 4.650 3.960 0.000 0.000 0.306 132 G C -1.544 173.360 174.900 0.005 0.000 1.360 132 G CA -0.767 44.346 45.100 0.022 0.000 0.983 132 G HN 0.469 nan 8.290 nan 0.000 0.496 133 M N 1.291 120.866 119.600 -0.042 0.000 2.393 133 M HA 0.358 4.838 4.480 0.000 0.000 0.316 133 M C -0.714 175.513 176.300 -0.121 0.000 1.087 133 M CA -0.539 54.704 55.300 -0.094 0.000 0.937 133 M CB 3.152 35.649 32.600 -0.171 0.000 1.668 133 M HN 0.430 nan 8.290 nan 0.000 0.438 134 E N 2.427 122.547 120.200 -0.132 0.000 2.042 134 E HA 0.173 4.523 4.350 0.000 0.000 0.260 134 E C -0.878 175.535 176.600 -0.313 0.000 0.975 134 E CA -0.448 55.845 56.400 -0.178 0.000 0.799 134 E CB 0.971 30.607 29.700 -0.107 0.000 1.131 134 E HN 0.329 nan 8.360 nan 0.000 0.423 135 Q N 3.235 122.740 119.800 -0.492 0.000 2.344 135 Q HA 0.056 4.397 4.340 0.000 0.000 0.253 135 Q C -0.800 174.929 176.000 -0.453 0.000 1.050 135 Q CA 0.293 55.710 55.803 -0.643 0.000 0.912 135 Q CB 0.405 28.463 28.738 -1.133 0.000 1.258 135 Q HN 0.321 nan 8.270 nan 0.000 0.443 136 E N 3.500 123.559 120.200 -0.235 0.000 2.242 136 E HA 0.460 4.810 4.350 0.000 0.000 0.275 136 E C -1.063 175.619 176.600 0.136 0.000 1.002 136 E CA -0.754 55.588 56.400 -0.096 0.000 0.841 136 E CB 1.081 30.699 29.700 -0.137 0.000 1.109 136 E HN 0.656 nan 8.360 nan 0.000 0.394 137 Y N -2.218 118.109 120.300 0.045 0.000 2.656 137 Y HA 0.535 5.085 4.550 0.000 0.000 0.334 137 Y C -1.129 174.806 175.900 0.058 0.000 1.179 137 Y CA -1.132 57.031 58.100 0.105 0.000 1.050 137 Y CB 1.247 39.811 38.460 0.173 0.000 1.308 137 Y HN 0.203 nan 8.280 nan 0.000 0.456 138 T N 3.304 117.914 114.554 0.093 0.000 2.824 138 T HA 0.516 4.866 4.350 0.000 0.000 0.282 138 T C -0.688 174.044 174.700 0.054 0.000 0.993 138 T CA -0.695 61.404 62.100 -0.001 0.000 0.967 138 T CB 1.212 70.028 68.868 -0.087 0.000 0.960 138 T HN 0.637 nan 8.240 nan 0.000 0.441 139 L N 4.154 125.433 121.223 0.093 0.000 2.319 139 L HA 0.469 4.809 4.340 0.000 0.000 0.280 139 L C 0.111 176.989 176.870 0.014 0.000 1.099 139 L CA -0.344 54.541 54.840 0.075 0.000 0.828 139 L CB 0.392 42.527 42.059 0.127 0.000 1.150 139 L HN 0.378 nan 8.230 nan 0.000 0.442 140 M N 2.196 121.779 119.600 -0.029 0.000 2.535 140 M HA 0.425 4.905 4.480 0.000 0.000 0.314 140 M C 0.342 176.657 176.300 0.026 0.000 1.153 140 M CA -0.407 54.861 55.300 -0.053 0.000 0.924 140 M CB 1.740 34.274 32.600 -0.111 0.000 1.710 140 M HN 0.557 nan 8.290 nan 0.000 0.451 141 G N 0.655 109.500 108.800 0.075 0.000 2.616 141 G HA2 0.333 4.294 3.960 0.000 0.000 0.268 141 G HA3 0.333 4.294 3.960 0.000 0.000 0.268 141 G C 0.847 175.763 174.900 0.027 0.000 1.213 141 G CA -0.109 45.056 45.100 0.109 0.000 0.926 141 G HN 0.830 nan 8.290 nan 0.000 0.523 142 T N -2.233 112.336 114.554 0.025 0.000 3.072 142 T HA -0.092 4.258 4.350 0.000 0.000 0.266 142 T C 1.411 176.106 174.700 -0.008 0.000 1.127 142 T CA 1.401 63.498 62.100 -0.005 0.000 1.107 142 T CB -0.112 68.753 68.868 -0.005 0.000 0.910 142 T HN 0.531 nan 8.240 nan 0.000 0.513 143 D N 1.065 121.467 120.400 0.003 0.000 2.363 143 D HA 0.197 4.837 4.640 0.000 0.000 0.226 143 D C 1.722 178.014 176.300 -0.014 0.000 1.020 143 D CA 0.595 54.590 54.000 -0.008 0.000 0.892 143 D CB -0.885 39.908 40.800 -0.011 0.000 0.900 143 D HN 0.556 nan 8.370 nan 0.000 0.531 144 G N -0.461 108.326 108.800 -0.022 0.000 2.176 144 G HA2 -0.302 3.658 3.960 0.000 0.000 0.253 144 G HA3 -0.302 3.658 3.960 0.000 0.000 0.253 144 G C -0.034 174.827 174.900 -0.064 0.000 0.979 144 G CA 0.273 45.344 45.100 -0.048 0.000 0.641 144 G HN 0.692 nan 8.290 nan 0.000 0.530 145 H N 1.732 120.697 119.070 -0.175 0.000 2.487 145 H HA 0.551 5.107 4.556 0.000 0.000 0.333 145 H C -2.248 172.875 175.328 -0.341 0.000 1.114 145 H CA -1.585 54.301 56.048 -0.270 0.000 1.310 145 H CB 1.286 30.928 29.762 -0.199 0.000 1.462 145 H HN 0.077 nan 8.280 nan 0.000 0.516 146 P HA -0.088 nan 4.420 nan 0.000 0.262 146 P C -0.627 176.390 177.300 -0.472 0.000 1.182 146 P CA 0.190 62.741 63.100 -0.915 0.000 0.761 146 P CB -0.019 30.434 31.700 -2.079 0.000 0.795 147 F N 3.421 123.222 119.950 -0.249 0.000 2.612 147 F HA 0.237 4.764 4.527 0.000 0.000 0.389 147 F C 1.566 177.399 175.800 0.056 0.000 1.055 147 F CA 1.828 59.791 58.000 -0.060 0.000 1.232 147 F CB -0.356 38.635 39.000 -0.014 0.000 1.044 147 F HN 0.688 nan 8.300 nan 0.000 0.560 148 G N 3.550 111.799 108.800 -0.919 0.000 2.184 148 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 148 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 148 G C -0.115 174.525 174.900 -0.434 0.000 0.975 148 G CA -0.035 44.532 45.100 -0.889 0.000 0.642 148 G HN 0.657 nan 8.290 nan 0.000 0.536 149 W N 0.995 122.080 121.300 -0.357 0.000 2.237 149 W HA 0.588 5.248 4.660 0.000 0.000 0.335 149 W C -1.696 174.745 176.519 -0.131 0.000 1.230 149 W CA -2.258 54.968 57.345 -0.198 0.000 1.253 149 W CB -0.128 29.136 29.460 -0.327 0.000 1.129 149 W HN -0.019 nan 8.180 nan 0.000 0.590 150 P HA -0.006 nan 4.420 nan 0.000 0.268 150 P C -0.196 177.155 177.300 0.086 0.000 1.205 150 P CA -0.133 62.992 63.100 0.043 0.000 0.771 150 P CB 0.620 32.332 31.700 0.019 0.000 0.858 151 S N 3.109 118.802 115.700 -0.012 0.000 2.629 151 S HA -0.045 4.425 4.470 0.000 0.000 0.302 151 S C 0.594 175.083 174.600 -0.186 0.000 1.244 151 S CA 0.262 58.398 58.200 -0.107 0.000 1.098 151 S CB -1.331 61.820 63.200 -0.082 0.000 0.858 151 S HN 0.485 nan 8.310 nan 0.000 0.502 152 N N 1.979 120.418 118.700 -0.436 0.000 2.708 152 N HA -0.158 4.582 4.740 0.000 0.000 0.249 152 N C -0.101 175.279 175.510 -0.216 0.000 1.097 152 N CA 1.385 54.205 53.050 -0.385 0.000 0.710 152 N CB -1.308 37.066 38.487 -0.190 0.000 1.032 152 N HN 0.759 nan 8.380 nan 0.000 0.551 153 G N -1.996 106.712 108.800 -0.153 0.000 2.975 153 G HA2 0.749 4.709 3.960 0.000 0.000 0.291 153 G HA3 0.749 4.709 3.960 0.000 0.000 0.291 153 G C -1.437 173.288 174.900 -0.292 0.000 1.334 153 G CA -0.761 44.288 45.100 -0.087 0.000 0.843 153 G HN 0.014 nan 8.290 nan 0.000 0.548 154 F N 1.100 121.093 119.950 0.072 0.000 2.551 154 F HA 0.551 5.078 4.527 0.000 0.000 0.316 154 F C -1.722 173.944 175.800 -0.223 0.000 1.089 154 F CA -1.613 56.294 58.000 -0.154 0.000 0.915 154 F CB 2.333 41.367 39.000 0.056 0.000 1.186 154 F HN 0.220 nan 8.300 nan 0.000 0.456 155 P HA 0.186 nan 4.420 nan 0.000 0.275 155 P C 0.125 177.493 177.300 0.113 0.000 1.270 155 P CA -0.288 62.712 63.100 -0.167 0.000 0.791 155 P CB 0.415 31.853 31.700 -0.438 0.000 1.089 156 G N 0.179 109.086 108.800 0.179 0.000 2.732 156 G HA2 0.278 4.238 3.960 0.000 0.000 0.244 156 G HA3 0.278 4.238 3.960 0.000 0.000 0.244 156 G C -2.335 172.726 174.900 0.267 0.000 1.226 156 G CA -0.629 44.583 45.100 0.186 0.000 0.860 156 G HN 0.376 nan 8.290 nan 0.000 0.583 157 P HA 0.119 nan 4.420 nan 0.000 0.272 157 P C 0.059 177.397 177.300 0.063 0.000 1.230 157 P CA -0.295 62.788 63.100 -0.028 0.000 0.788 157 P CB 0.476 32.104 31.700 -0.121 0.000 0.949 158 Q N 0.108 119.898 119.800 -0.018 0.000 2.479 158 Q HA 0.306 4.646 4.340 0.000 0.000 0.267 158 Q C 1.071 177.055 176.000 -0.027 0.000 1.071 158 Q CA 1.093 56.973 55.803 0.129 0.000 0.935 158 Q CB -0.106 28.669 28.738 0.062 0.000 1.295 158 Q HN 0.835 nan 8.270 nan 0.000 0.476 159 G N 0.900 109.668 108.800 -0.054 0.000 3.753 159 G HA2 -0.163 3.797 3.960 0.000 0.000 0.196 159 G HA3 -0.163 3.797 3.960 0.000 0.000 0.196 159 G C -1.716 173.070 174.900 -0.189 0.000 1.538 159 G CA -0.103 44.925 45.100 -0.121 0.000 1.040 159 G HN 0.595 nan 8.290 nan 0.000 0.427 160 P HA 0.296 nan 4.420 nan 0.000 0.245 160 P C 0.826 177.878 177.300 -0.414 0.000 1.206 160 P CA 0.568 63.406 63.100 -0.436 0.000 0.781 160 P CB -0.161 31.197 31.700 -0.571 0.000 0.994 161 Y N -2.377 117.898 120.300 -0.042 0.000 2.436 161 Y HA 0.084 4.634 4.550 0.000 0.000 0.288 161 Y C 1.191 177.020 175.900 -0.118 0.000 1.112 161 Y CA -0.674 57.355 58.100 -0.118 0.000 1.220 161 Y CB -0.955 37.401 38.460 -0.174 0.000 1.073 161 Y HN -0.201 nan 8.280 nan 0.000 0.552 162 Y N 1.512 121.794 120.300 -0.029 0.000 2.865 162 Y HA -0.117 4.433 4.550 0.000 0.000 0.338 162 Y C 0.869 176.719 175.900 -0.083 0.000 1.269 162 Y CA -0.347 57.708 58.100 -0.074 0.000 1.585 162 Y CB -0.126 38.310 38.460 -0.041 0.000 1.224 162 Y HN 0.392 nan 8.280 nan 0.000 0.554 163 C N 4.140 123.118 119.300 -0.536 0.000 4.185 163 C HA -0.211 4.249 4.460 0.000 0.000 0.297 163 C C 1.282 176.166 174.990 -0.178 0.000 1.463 163 C CA 0.490 59.266 59.018 -0.403 0.000 2.032 163 C CB -2.515 24.935 27.740 -0.485 0.000 1.282 163 C HN 1.251 nan 8.230 nan 0.000 0.770 164 G N -0.680 108.033 108.800 -0.144 0.000 2.539 164 G HA2 0.489 4.449 3.960 0.000 0.000 0.258 164 G HA3 0.489 4.449 3.960 0.000 0.000 0.258 164 G C -0.559 174.341 174.900 -0.000 0.000 1.202 164 G CA 0.346 45.412 45.100 -0.057 0.000 0.851 164 G HN 0.872 nan 8.290 nan 0.000 0.556 165 V N 0.109 120.040 119.914 0.029 0.000 2.962 165 V HA 0.924 5.044 4.120 0.000 0.000 0.313 165 V C 0.323 176.462 176.094 0.075 0.000 1.099 165 V CA 0.924 63.264 62.300 0.068 0.000 0.971 165 V CB 1.551 33.406 31.823 0.054 0.000 1.028 165 V HN 2.286 nan 8.190 nan 0.000 0.430 166 G N 3.421 112.281 108.800 0.100 0.000 2.697 166 G HA2 0.333 4.293 3.960 0.000 0.000 0.686 166 G HA3 0.333 4.293 3.960 0.000 0.000 0.686 166 G C 0.534 175.522 174.900 0.146 0.000 1.179 166 G CA -0.099 45.062 45.100 0.102 0.000 0.765 166 G HN 1.968 nan 8.290 nan 0.000 0.649 167 A N 0.596 123.497 122.820 0.136 0.000 1.948 167 A HA -0.022 4.298 4.320 0.000 0.000 0.220 167 A C 2.031 179.753 177.584 0.230 0.000 1.177 167 A CA 2.578 54.712 52.037 0.163 0.000 0.636 167 A CB -0.370 18.695 19.000 0.107 0.000 0.815 167 A HN 1.500 nan 8.150 nan 0.000 0.449 168 D N -1.791 118.733 120.400 0.207 0.000 2.340 168 D HA 0.083 4.723 4.640 0.000 0.000 0.220 168 D C 1.186 177.687 176.300 0.334 0.000 1.039 168 D CA 0.697 54.859 54.000 0.271 0.000 0.866 168 D CB 0.167 41.064 40.800 0.161 0.000 0.913 168 D HN 0.359 nan 8.370 nan 0.000 0.523 169 K N -0.010 120.551 120.400 0.269 0.000 2.362 169 K HA 0.408 4.728 4.320 0.000 0.000 0.203 169 K C 0.262 176.925 176.600 0.105 0.000 1.198 169 K CA 0.721 57.125 56.287 0.195 0.000 0.908 169 K CB 0.952 33.503 32.500 0.086 0.000 1.236 169 K HN 0.075 nan 8.250 nan 0.000 0.487 170 A N 1.264 124.196 122.820 0.187 0.000 2.328 170 A HA 0.442 4.762 4.320 0.000 0.000 0.318 170 A C -1.299 176.600 177.584 0.524 0.000 1.347 170 A CA -0.502 51.663 52.037 0.213 0.000 0.842 170 A CB -0.174 19.002 19.000 0.293 0.000 1.148 170 A HN 0.245 nan 8.150 nan 0.000 0.499 171 Y N 1.273 121.782 120.300 0.349 0.000 2.365 171 Y HA 0.407 4.957 4.550 0.000 0.000 0.340 171 Y C 1.479 177.723 175.900 0.572 0.000 1.016 171 Y CA 0.258 58.597 58.100 0.399 0.000 1.196 171 Y CB 1.143 39.788 38.460 0.309 0.000 1.167 171 Y HN 1.057 nan 8.280 nan 0.000 0.509 172 G N 2.952 112.085 108.800 0.555 0.000 2.165 172 G HA2 -0.307 3.653 3.960 0.000 0.000 0.226 172 G HA3 -0.307 3.653 3.960 0.000 0.000 0.226 172 G C 1.016 175.779 174.900 -0.229 0.000 1.035 172 G CA 0.285 45.477 45.100 0.154 0.000 0.744 172 G HN 0.790 nan 8.290 nan 0.000 0.501 173 R N 0.185 120.606 120.500 -0.132 0.000 2.120 173 R HA -0.100 4.240 4.340 0.000 0.000 0.234 173 R C 2.043 178.106 176.300 -0.395 0.000 1.123 173 R CA 1.754 57.611 56.100 -0.404 0.000 0.975 173 R CB -0.327 29.951 30.300 -0.036 0.000 0.866 173 R HN 0.506 nan 8.270 nan 0.000 0.446 174 D N 0.681 120.879 120.400 -0.337 0.000 2.133 174 D HA -0.223 4.417 4.640 0.000 0.000 0.192 174 D C 1.875 177.873 176.300 -0.503 0.000 1.001 174 D CA 1.500 55.264 54.000 -0.394 0.000 0.844 174 D CB -0.199 40.273 40.800 -0.547 0.000 0.944 174 D HN 0.253 nan 8.370 nan 0.000 0.447 175 I N 0.915 121.061 120.570 -0.707 0.000 2.163 175 I HA -0.250 3.920 4.170 0.000 0.000 0.243 175 I C 2.644 178.607 176.117 -0.257 0.000 1.085 175 I CA 0.773 61.778 61.300 -0.492 0.000 1.347 175 I CB -0.618 37.105 38.000 -0.462 0.000 1.044 175 I HN -0.118 nan 8.210 nan 0.000 0.408 176 V N 0.403 120.082 119.914 -0.392 0.000 2.255 176 V HA -0.288 3.832 4.120 0.000 0.000 0.247 176 V C 2.515 178.601 176.094 -0.013 0.000 1.051 176 V CA 1.941 64.097 62.300 -0.241 0.000 1.018 176 V CB -0.821 30.664 31.823 -0.563 0.000 0.641 176 V HN 0.421 nan 8.190 nan 0.000 0.445 177 E N 0.390 120.546 120.200 -0.073 0.000 2.058 177 E HA -0.239 4.111 4.350 0.000 0.000 0.194 177 E C 2.351 178.983 176.600 0.054 0.000 0.997 177 E CA 1.723 58.127 56.400 0.007 0.000 0.801 177 E CB -0.512 29.167 29.700 -0.035 0.000 0.746 177 E HN 0.605 nan 8.360 nan 0.000 0.450 178 A N 1.271 124.126 122.820 0.058 0.000 1.873 178 A HA -0.198 4.122 4.320 0.000 0.000 0.215 178 A C 2.133 179.766 177.584 0.081 0.000 1.186 178 A CA 1.608 53.703 52.037 0.098 0.000 0.616 178 A CB -0.887 18.247 19.000 0.223 0.000 0.823 178 A HN 0.380 nan 8.150 nan 0.000 0.442 179 H N -2.160 116.898 119.070 -0.019 0.000 2.353 179 H HA -0.233 4.323 4.556 0.000 0.000 0.298 179 H C 1.949 177.221 175.328 -0.094 0.000 1.103 179 H CA 2.287 58.274 56.048 -0.101 0.000 1.293 179 H CB -0.311 29.337 29.762 -0.190 0.000 1.372 179 H HN 0.655 nan 8.280 nan 0.000 0.501 180 Y N 1.138 121.347 120.300 -0.152 0.000 2.114 180 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 180 Y C 2.840 178.628 175.900 -0.187 0.000 1.143 180 Y CA 1.259 59.252 58.100 -0.179 0.000 1.135 180 Y CB 0.083 38.516 38.460 -0.045 0.000 0.980 180 Y HN 0.121 nan 8.280 nan 0.000 0.499 181 R N 0.190 120.756 120.500 0.111 0.000 2.096 181 R HA -0.150 4.190 4.340 0.000 0.000 0.235 181 R C 2.379 178.654 176.300 -0.042 0.000 1.127 181 R CA 1.083 57.201 56.100 0.029 0.000 0.968 181 R CB -1.318 28.976 30.300 -0.010 0.000 0.861 181 R HN 0.462 nan 8.270 nan 0.000 0.440 182 A N 0.821 123.559 122.820 -0.137 0.000 1.883 182 A HA -0.210 4.110 4.320 0.000 0.000 0.217 182 A C 2.672 180.117 177.584 -0.232 0.000 1.186 182 A CA 1.782 53.674 52.037 -0.243 0.000 0.624 182 A CB -0.984 17.833 19.000 -0.306 0.000 0.822 182 A HN 0.399 nan 8.150 nan 0.000 0.444 183 C N -0.894 118.207 119.300 -0.333 0.000 2.436 183 C HA -0.056 4.404 4.460 0.000 0.000 0.277 183 C C 2.640 177.544 174.990 -0.143 0.000 1.241 183 C CA 0.970 59.783 59.018 -0.341 0.000 1.721 183 C CB -1.564 25.852 27.740 -0.540 0.000 2.043 183 C HN 0.647 nan 8.230 nan 0.000 0.472 184 L N -0.424 120.772 121.223 -0.045 0.000 1.991 184 L HA -0.289 4.052 4.340 0.000 0.000 0.221 184 L C 2.499 179.396 176.870 0.044 0.000 1.079 184 L CA 2.386 57.247 54.840 0.035 0.000 0.778 184 L CB -1.052 41.062 42.059 0.091 0.000 0.893 184 L HN 0.422 nan 8.230 nan 0.000 0.437 185 Y N 0.401 120.657 120.300 -0.074 0.000 2.151 185 Y HA -0.336 4.215 4.550 0.000 0.000 0.284 185 Y C 2.485 178.354 175.900 -0.052 0.000 1.166 185 Y CA 1.676 59.735 58.100 -0.068 0.000 1.163 185 Y CB -0.225 38.174 38.460 -0.102 0.000 0.974 185 Y HN 0.162 nan 8.280 nan 0.000 0.511 186 A N -0.446 122.435 122.820 0.102 0.000 2.019 186 A HA 0.116 4.436 4.320 0.000 0.000 0.219 186 A C 1.893 179.556 177.584 0.130 0.000 1.164 186 A CA 1.445 53.528 52.037 0.076 0.000 0.644 186 A CB -1.320 17.637 19.000 -0.071 0.000 0.805 186 A HN 1.070 nan 8.150 nan 0.000 0.449 187 G N -1.606 107.235 108.800 0.068 0.000 2.141 187 G HA2 -0.134 3.826 3.960 0.000 0.000 0.195 187 G HA3 -0.134 3.826 3.960 0.000 0.000 0.195 187 G C -0.087 174.934 174.900 0.202 0.000 1.012 187 G CA -0.014 45.170 45.100 0.140 0.000 0.696 187 G HN 0.288 nan 8.290 nan 0.000 0.508 188 I N 0.178 120.745 120.570 -0.005 0.000 2.519 188 I HA 0.233 4.403 4.170 0.000 0.000 0.287 188 I C 1.029 177.224 176.117 0.130 0.000 1.047 188 I CA -0.290 60.970 61.300 -0.067 0.000 1.381 188 I CB 1.470 39.264 38.000 -0.344 0.000 1.417 188 I HN 0.116 nan 8.210 nan 0.000 0.540 189 K N 6.506 127.118 120.400 0.353 0.000 2.278 189 K HA 0.266 4.586 4.320 0.000 0.000 0.237 189 K C -0.152 176.456 176.600 0.013 0.000 1.229 189 K CA -0.140 56.205 56.287 0.097 0.000 1.155 189 K CB -0.228 32.230 32.500 -0.070 0.000 1.590 189 K HN 0.469 nan 8.250 nan 0.000 0.290 190 I N 1.903 122.451 120.570 -0.037 0.000 2.352 190 I HA 0.139 4.309 4.170 0.000 0.000 0.290 190 I C 0.707 176.783 176.117 -0.068 0.000 1.036 190 I CA 0.035 61.263 61.300 -0.120 0.000 1.336 190 I CB 1.264 39.056 38.000 -0.347 0.000 1.407 190 I HN 0.562 nan 8.210 nan 0.000 0.497 191 A N 5.537 128.337 122.820 -0.034 0.000 2.030 191 A HA 0.593 4.913 4.320 0.000 0.000 0.215 191 A C 0.980 178.612 177.584 0.079 0.000 1.164 191 A CA 0.884 52.934 52.037 0.022 0.000 0.697 191 A CB -0.228 18.778 19.000 0.010 0.000 0.827 191 A HN 0.927 nan 8.150 nan 0.000 0.457 192 G N -2.484 106.335 108.800 0.033 0.000 2.336 192 G HA2 0.527 4.487 3.960 0.000 0.000 0.286 192 G HA3 0.527 4.487 3.960 0.000 0.000 0.286 192 G C -0.854 174.110 174.900 0.106 0.000 1.269 192 G CA 0.289 45.479 45.100 0.150 0.000 0.873 192 G HN 1.108 nan 8.290 nan 0.000 0.494 193 T N -1.248 113.441 114.554 0.224 0.000 2.831 193 T HA 0.636 4.986 4.350 0.000 0.000 0.333 193 T C -1.458 173.384 174.700 0.237 0.000 1.684 193 T CA -0.570 61.684 62.100 0.256 0.000 1.049 193 T CB 1.674 70.758 68.868 0.360 0.000 1.518 193 T HN 1.935 nan 8.240 nan 0.000 0.491 194 N N -0.467 118.370 118.700 0.229 0.000 2.710 194 N HA 0.530 5.270 4.740 0.000 0.000 0.257 194 N C -1.108 174.451 175.510 0.081 0.000 1.327 194 N CA -0.961 52.157 53.050 0.113 0.000 0.861 194 N CB 1.862 40.303 38.487 -0.077 0.000 1.532 194 N HN 1.101 nan 8.380 nan 0.000 0.499 195 A N 0.796 123.477 122.820 -0.231 0.000 2.450 195 A HA 0.271 4.591 4.320 0.000 0.000 0.255 195 A C 0.485 177.753 177.584 -0.528 0.000 1.096 195 A CA -0.093 51.412 52.037 -0.887 0.000 0.778 195 A CB 0.120 18.460 19.000 -1.099 0.000 1.031 195 A HN 0.620 nan 8.150 nan 0.000 0.494 196 E N 1.299 121.219 120.200 -0.467 0.000 2.602 196 E HA 0.226 4.576 4.350 0.000 0.000 0.255 196 E C 1.463 178.050 176.600 -0.022 0.000 1.268 196 E CA -0.471 55.845 56.400 -0.140 0.000 1.007 196 E CB 0.860 30.488 29.700 -0.119 0.000 1.208 196 E HN 0.321 nan 8.360 nan 0.000 0.584 197 V N 0.523 120.509 119.914 0.120 0.000 2.358 197 V HA -0.139 3.981 4.120 0.000 0.000 0.246 197 V C 1.549 177.761 176.094 0.196 0.000 1.047 197 V CA 1.250 63.654 62.300 0.172 0.000 1.035 197 V CB -0.222 31.670 31.823 0.115 0.000 0.658 197 V HN 0.531 nan 8.190 nan 0.000 0.452 198 M N 2.761 122.445 119.600 0.139 0.000 2.185 198 M HA 0.306 4.786 4.480 0.000 0.000 0.357 198 M C -2.428 173.824 176.300 -0.080 0.000 1.260 198 M CA -1.819 53.586 55.300 0.175 0.000 1.124 198 M CB 1.443 34.190 32.600 0.244 0.000 1.600 198 M HN -0.035 nan 8.290 nan 0.000 0.467 199 P HA 0.085 nan 4.420 nan 0.000 0.268 199 P C -0.193 177.028 177.300 -0.131 0.000 1.205 199 P CA 0.809 63.494 63.100 -0.691 0.000 0.771 199 P CB 0.758 31.560 31.700 -1.497 0.000 0.858 200 A N 0.863 123.609 122.820 -0.124 0.000 3.172 200 A HA -0.247 4.073 4.320 0.000 0.000 0.263 200 A C 0.505 178.141 177.584 0.087 0.000 1.215 200 A CA 1.288 53.457 52.037 0.221 0.000 1.065 200 A CB -2.631 16.556 19.000 0.311 0.000 1.148 200 A HN 0.674 nan 8.150 nan 0.000 0.904 201 Q N -1.224 118.461 119.800 -0.193 0.000 2.293 201 Q HA 0.566 4.906 4.340 0.000 0.000 0.261 201 Q C -0.916 174.762 176.000 -0.537 0.000 0.960 201 Q CA -0.675 54.983 55.803 -0.241 0.000 0.882 201 Q CB 0.863 29.505 28.738 -0.161 0.000 1.275 201 Q HN 0.523 nan 8.270 nan 0.000 0.445 202 W N 1.318 122.282 121.300 -0.559 0.000 3.032 202 W HA 0.488 5.148 4.660 0.000 0.000 0.341 202 W C -0.742 175.429 176.519 -0.580 0.000 1.202 202 W CA -0.590 56.429 57.345 -0.543 0.000 1.132 202 W CB 1.626 30.770 29.460 -0.528 0.000 1.465 202 W HN 0.553 nan 8.180 nan 0.000 0.576 203 E N 1.052 121.278 120.200 0.043 0.000 2.317 203 E HA 0.604 4.954 4.350 0.000 0.000 0.270 203 E C -1.630 175.104 176.600 0.223 0.000 0.885 203 E CA -0.828 55.586 56.400 0.023 0.000 0.760 203 E CB 1.858 31.541 29.700 -0.028 0.000 1.227 203 E HN 0.269 nan 8.360 nan 0.000 0.434 204 F N 0.338 120.395 119.950 0.178 0.000 2.577 204 F HA 0.604 5.131 4.527 0.000 0.000 0.318 204 F C -0.966 174.831 175.800 -0.005 0.000 1.065 204 F CA -1.037 57.003 58.000 0.066 0.000 0.929 204 F CB 1.187 40.219 39.000 0.054 0.000 1.237 204 F HN 0.189 nan 8.300 nan 0.000 0.468 205 Q N 2.757 122.649 119.800 0.155 0.000 2.282 205 Q HA 0.600 4.940 4.340 0.000 0.000 0.260 205 Q C -1.053 175.011 176.000 0.106 0.000 0.964 205 Q CA -0.494 55.342 55.803 0.056 0.000 0.880 205 Q CB 2.237 30.992 28.738 0.029 0.000 1.286 205 Q HN 0.544 nan 8.270 nan 0.000 0.445 206 I N 2.076 122.684 120.570 0.063 0.000 2.389 206 I HA 0.845 5.016 4.170 0.000 0.000 0.288 206 I C 0.454 176.561 176.117 -0.018 0.000 0.999 206 I CA -0.072 61.256 61.300 0.046 0.000 1.129 206 I CB 0.717 38.763 38.000 0.076 0.000 1.288 206 I HN 0.713 nan 8.210 nan 0.000 0.444 207 G N 7.819 116.590 108.800 -0.049 0.000 2.369 207 G HA2 0.221 4.181 3.960 0.000 0.000 0.307 207 G HA3 0.221 4.181 3.960 0.000 0.000 0.307 207 G C -3.462 171.362 174.900 -0.127 0.000 1.327 207 G CA -0.811 44.231 45.100 -0.096 0.000 0.963 207 G HN 0.319 nan 8.290 nan 0.000 0.590 208 P HA 0.629 nan 4.420 nan 0.000 0.282 208 P C -0.606 176.496 177.300 -0.331 0.000 1.249 208 P CA -0.476 62.482 63.100 -0.237 0.000 0.806 208 P CB 1.364 32.870 31.700 -0.323 0.000 0.984 209 C N 1.424 120.603 119.300 -0.202 0.000 2.498 209 C HA 0.390 4.850 4.460 0.000 0.000 0.316 209 C C 0.221 175.197 174.990 -0.022 0.000 1.209 209 C CA -0.422 58.487 59.018 -0.180 0.000 1.518 209 C CB 1.001 28.677 27.740 -0.106 0.000 2.147 209 C HN 0.601 nan 8.230 nan 0.000 0.483 210 E N 1.531 121.711 120.200 -0.034 0.000 2.194 210 E HA 0.462 4.812 4.350 0.000 0.000 0.284 210 E C 1.052 177.835 176.600 0.305 0.000 1.035 210 E CA 1.019 57.546 56.400 0.210 0.000 0.836 210 E CB 0.514 30.348 29.700 0.223 0.000 1.070 210 E HN 0.974 nan 8.360 nan 0.000 0.401 211 G N 4.509 113.580 108.800 0.452 0.000 2.629 211 G HA2 -0.405 3.555 3.960 0.000 0.000 0.313 211 G HA3 -0.405 3.555 3.960 0.000 0.000 0.313 211 G C 0.841 175.960 174.900 0.364 0.000 1.217 211 G CA 0.338 45.704 45.100 0.444 0.000 0.994 211 G HN 0.646 nan 8.290 nan 0.000 0.549 212 I N 1.980 122.721 120.570 0.285 0.000 2.454 212 I HA -0.005 4.165 4.170 0.000 0.000 0.254 212 I C 2.196 178.534 176.117 0.368 0.000 1.156 212 I CA 2.304 63.788 61.300 0.308 0.000 1.433 212 I CB -0.509 37.627 38.000 0.228 0.000 1.082 212 I HN 0.437 nan 8.210 nan 0.000 0.432 213 D N -0.323 120.252 120.400 0.292 0.000 2.190 213 D HA -0.265 4.375 4.640 0.000 0.000 0.200 213 D C 2.056 178.502 176.300 0.243 0.000 0.992 213 D CA 1.260 55.429 54.000 0.281 0.000 0.854 213 D CB -0.269 40.604 40.800 0.122 0.000 0.936 213 D HN 0.306 nan 8.370 nan 0.000 0.462 214 M N 0.702 120.401 119.600 0.164 0.000 2.115 214 M HA -0.091 4.389 4.480 0.000 0.000 0.258 214 M C 2.116 178.403 176.300 -0.022 0.000 1.071 214 M CA 2.301 57.631 55.300 0.049 0.000 1.100 214 M CB -1.012 31.575 32.600 -0.022 0.000 1.292 214 M HN 0.024 nan 8.290 nan 0.000 0.415 215 G N -0.396 108.356 108.800 -0.079 0.000 2.491 215 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 215 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 215 G C 1.237 176.046 174.900 -0.152 0.000 1.180 215 G CA 1.407 46.201 45.100 -0.509 0.000 0.774 215 G HN 0.545 nan 8.290 nan 0.000 0.562 216 D N -0.056 120.562 120.400 0.364 0.000 2.106 216 D HA -0.103 4.538 4.640 0.000 0.000 0.191 216 D C 2.142 178.522 176.300 0.133 0.000 0.997 216 D CA 1.057 55.327 54.000 0.449 0.000 0.834 216 D CB -0.595 40.590 40.800 0.641 0.000 0.956 216 D HN 0.469 nan 8.370 nan 0.000 0.448 217 H N -0.418 118.687 119.070 0.058 0.000 2.357 217 H HA -0.073 4.483 4.556 0.000 0.000 0.301 217 H C 2.228 177.451 175.328 -0.174 0.000 1.082 217 H CA 0.620 56.627 56.048 -0.067 0.000 1.342 217 H CB -0.072 29.687 29.762 -0.005 0.000 1.389 217 H HN 0.059 nan 8.280 nan 0.000 0.511 218 L N 0.274 121.450 121.223 -0.078 0.000 2.017 218 L HA -0.151 4.189 4.340 0.000 0.000 0.208 218 L C 2.125 178.827 176.870 -0.281 0.000 1.073 218 L CA 1.511 56.227 54.840 -0.207 0.000 0.745 218 L CB -0.833 40.997 42.059 -0.381 0.000 0.894 218 L HN 0.234 nan 8.230 nan 0.000 0.432 219 W N -1.049 120.032 121.300 -0.364 0.000 2.335 219 W HA -0.233 4.427 4.660 0.000 0.000 0.311 219 W C 2.527 178.804 176.519 -0.403 0.000 1.213 219 W CA 1.499 58.590 57.345 -0.424 0.000 1.274 219 W CB -0.468 28.596 29.460 -0.659 0.000 1.148 219 W HN -0.065 nan 8.180 nan 0.000 0.498 220 V N 0.356 120.094 119.914 -0.294 0.000 2.427 220 V HA -0.295 3.825 4.120 0.000 0.000 0.248 220 V C 2.276 178.278 176.094 -0.154 0.000 1.051 220 V CA 1.817 63.941 62.300 -0.294 0.000 1.048 220 V CB -1.499 29.962 31.823 -0.603 0.000 0.666 220 V HN 0.265 nan 8.190 nan 0.000 0.456 221 A N 0.113 122.809 122.820 -0.208 0.000 1.908 221 A HA -0.254 4.066 4.320 0.000 0.000 0.218 221 A C 2.378 179.952 177.584 -0.016 0.000 1.181 221 A CA 1.995 53.923 52.037 -0.182 0.000 0.627 221 A CB -0.490 18.395 19.000 -0.192 0.000 0.818 221 A HN 0.510 nan 8.150 nan 0.000 0.445 222 R N -1.960 118.555 120.500 0.025 0.000 2.073 222 R HA -0.121 4.219 4.340 0.000 0.000 0.234 222 R C 2.036 178.370 176.300 0.056 0.000 1.134 222 R CA 1.648 57.778 56.100 0.050 0.000 0.952 222 R CB -0.564 29.745 30.300 0.015 0.000 0.850 222 R HN 0.602 nan 8.270 nan 0.000 0.433 223 F N 1.550 121.537 119.950 0.062 0.000 2.095 223 F HA -0.214 4.313 4.527 0.000 0.000 0.298 223 F C 1.989 177.840 175.800 0.086 0.000 1.104 223 F CA 1.512 59.577 58.000 0.110 0.000 1.232 223 F CB -0.235 38.816 39.000 0.085 0.000 0.987 223 F HN -0.095 nan 8.300 nan 0.000 0.475 224 I N -0.214 120.461 120.570 0.176 0.000 2.194 224 I HA -0.319 3.851 4.170 0.000 0.000 0.246 224 I C 2.380 178.553 176.117 0.093 0.000 1.093 224 I CA 1.282 62.711 61.300 0.215 0.000 1.355 224 I CB -0.617 37.452 38.000 0.114 0.000 1.046 224 I HN 0.276 nan 8.210 nan 0.000 0.413 225 L N 0.427 121.635 121.223 -0.025 0.000 2.012 225 L HA -0.282 4.058 4.340 0.000 0.000 0.210 225 L C 2.669 179.362 176.870 -0.294 0.000 1.073 225 L CA 2.065 56.737 54.840 -0.280 0.000 0.748 225 L CB -0.928 40.757 42.059 -0.624 0.000 0.891 225 L HN 0.256 nan 8.230 nan 0.000 0.431 226 H N -0.480 118.442 119.070 -0.246 0.000 2.319 226 H HA -0.087 4.469 4.556 0.000 0.000 0.299 226 H C 2.437 177.527 175.328 -0.398 0.000 1.092 226 H CA 1.447 57.303 56.048 -0.321 0.000 1.302 226 H CB -0.201 29.369 29.762 -0.321 0.000 1.373 226 H HN 0.225 nan 8.280 nan 0.000 0.497 227 R N 0.632 120.856 120.500 -0.461 0.000 2.096 227 R HA -0.074 4.266 4.340 0.000 0.000 0.235 227 R C 2.479 178.559 176.300 -0.367 0.000 1.127 227 R CA 0.532 56.248 56.100 -0.640 0.000 0.968 227 R CB -0.766 28.753 30.300 -1.302 0.000 0.861 227 R HN 0.195 nan 8.270 nan 0.000 0.440 228 V N -0.240 119.608 119.914 -0.110 0.000 2.283 228 V HA -0.258 3.862 4.120 0.000 0.000 0.243 228 V C 2.549 178.678 176.094 0.059 0.000 1.039 228 V CA 1.547 63.882 62.300 0.058 0.000 1.016 228 V CB -0.543 31.387 31.823 0.179 0.000 0.650 228 V HN 0.303 nan 8.190 nan 0.000 0.449 229 C N -0.209 119.083 119.300 -0.013 0.000 2.401 229 C HA -0.209 4.251 4.460 0.000 0.000 0.276 229 C C 2.742 177.696 174.990 -0.060 0.000 1.233 229 C CA 1.472 60.475 59.018 -0.024 0.000 1.753 229 C CB -0.991 26.691 27.740 -0.098 0.000 2.029 229 C HN 0.659 nan 8.230 nan 0.000 0.478 230 E N 0.683 120.803 120.200 -0.133 0.000 2.085 230 E HA -0.246 4.104 4.350 0.000 0.000 0.194 230 E C 1.475 177.968 176.600 -0.179 0.000 0.994 230 E CA 1.584 57.881 56.400 -0.172 0.000 0.801 230 E CB -0.126 29.434 29.700 -0.233 0.000 0.743 230 E HN 0.572 nan 8.360 nan 0.000 0.453 231 D N -0.424 119.848 120.400 -0.213 0.000 2.117 231 D HA -0.144 4.496 4.640 0.000 0.000 0.197 231 D C 1.577 177.667 176.300 -0.349 0.000 0.987 231 D CA 0.960 54.775 54.000 -0.309 0.000 0.829 231 D CB -0.363 40.188 40.800 -0.415 0.000 0.961 231 D HN 0.233 nan 8.370 nan 0.000 0.460 232 F N -0.266 119.587 119.950 -0.162 0.000 2.558 232 F HA 0.137 4.664 4.527 0.000 0.000 0.298 232 F C 1.918 177.591 175.800 -0.212 0.000 1.119 232 F CA 0.741 58.632 58.000 -0.181 0.000 1.451 232 F CB 0.246 39.118 39.000 -0.213 0.000 1.091 232 F HN 0.079 nan 8.300 nan 0.000 0.563 233 G N 0.615 109.376 108.800 -0.065 0.000 2.131 233 G HA2 -0.198 3.762 3.960 0.000 0.000 0.223 233 G HA3 -0.198 3.762 3.960 0.000 0.000 0.223 233 G C 0.020 174.859 174.900 -0.101 0.000 0.990 233 G CA 0.078 45.107 45.100 -0.119 0.000 0.671 233 G HN 0.478 nan 8.290 nan 0.000 0.521 234 V N -2.329 117.515 119.914 -0.117 0.000 3.166 234 V HA 0.912 5.032 4.120 0.000 0.000 0.317 234 V C 0.446 176.471 176.094 -0.115 0.000 1.136 234 V CA -1.820 60.398 62.300 -0.137 0.000 1.035 234 V CB 2.097 33.747 31.823 -0.288 0.000 1.110 234 V HN 0.289 nan 8.190 nan 0.000 0.450 235 I N 1.444 121.954 120.570 -0.101 0.000 2.441 235 I HA 0.741 4.911 4.170 0.000 0.000 0.295 235 I C 0.359 176.411 176.117 -0.108 0.000 0.994 235 I CA -0.670 60.567 61.300 -0.104 0.000 1.144 235 I CB 1.826 39.764 38.000 -0.104 0.000 1.314 235 I HN 0.959 nan 8.210 nan 0.000 0.445 236 A N 3.873 126.618 122.820 -0.126 0.000 2.290 236 A HA 0.638 4.958 4.320 0.000 0.000 0.310 236 A C -0.217 177.160 177.584 -0.345 0.000 1.202 236 A CA -0.341 51.561 52.037 -0.225 0.000 0.837 236 A CB 0.959 19.697 19.000 -0.436 0.000 1.139 236 A HN 0.615 nan 8.150 nan 0.000 0.509 237 T N 1.848 116.231 114.554 -0.287 0.000 2.792 237 T HA 0.547 4.897 4.350 0.000 0.000 0.280 237 T C -0.163 174.409 174.700 -0.213 0.000 0.990 237 T CA -0.342 61.591 62.100 -0.278 0.000 0.960 237 T CB 0.014 68.804 68.868 -0.130 0.000 0.939 237 T HN 0.412 nan 8.240 nan 0.000 0.439 238 F N 2.024 122.005 119.950 0.051 0.000 2.732 238 F HA 0.233 4.761 4.527 0.000 0.000 0.303 238 F C 1.188 176.987 175.800 -0.002 0.000 1.110 238 F CA -0.879 57.130 58.000 0.015 0.000 1.355 238 F CB 0.316 39.309 39.000 -0.012 0.000 1.081 238 F HN 0.548 nan 8.300 nan 0.000 0.565 239 D N 2.196 122.671 120.400 0.125 0.000 2.455 239 D HA -0.018 4.622 4.640 0.000 0.000 0.241 239 D C -1.291 175.048 176.300 0.065 0.000 1.138 239 D CA -1.335 52.711 54.000 0.077 0.000 0.877 239 D CB 1.018 41.835 40.800 0.029 0.000 1.187 239 D HN -0.075 nan 8.370 nan 0.000 0.451 240 P HA -0.083 nan 4.420 nan 0.000 0.223 240 P C -0.100 177.225 177.300 0.042 0.000 1.151 240 P CA 1.006 64.134 63.100 0.047 0.000 0.787 240 P CB 0.244 31.974 31.700 0.049 0.000 0.788 241 K N -0.364 120.059 120.400 0.039 0.000 3.050 241 K HA 0.308 4.628 4.320 0.000 0.000 0.185 241 K C -2.281 174.333 176.600 0.024 0.000 1.147 241 K CA -1.698 54.613 56.287 0.040 0.000 0.916 241 K CB 0.488 33.020 32.500 0.052 0.000 1.119 241 K HN -0.216 nan 8.250 nan 0.000 0.605 242 P HA -0.045 nan 4.420 nan 0.000 0.217 242 P C -0.167 177.091 177.300 -0.069 0.000 1.150 242 P CA 0.709 63.775 63.100 -0.057 0.000 0.832 242 P CB 0.266 31.898 31.700 -0.112 0.000 0.787 243 I N -0.026 120.528 120.570 -0.026 0.000 2.410 243 I HA 0.317 4.487 4.170 0.000 0.000 0.286 243 I C -2.597 173.621 176.117 0.168 0.000 1.009 243 I CA -3.586 57.727 61.300 0.022 0.000 1.111 243 I CB 1.271 39.221 38.000 -0.084 0.000 1.262 243 I HN -0.252 nan 8.210 nan 0.000 0.443 244 P HA 0.360 nan 4.420 nan 0.000 0.269 244 P C 0.554 178.016 177.300 0.269 0.000 1.209 244 P CA 0.640 63.849 63.100 0.182 0.000 0.776 244 P CB 0.791 32.583 31.700 0.153 0.000 0.876 245 G N 2.628 111.534 108.800 0.177 0.000 2.445 245 G HA2 -0.214 3.746 3.960 0.000 0.000 0.212 245 G HA3 -0.214 3.746 3.960 0.000 0.000 0.212 245 G C -0.142 174.759 174.900 0.002 0.000 1.217 245 G CA -0.563 44.612 45.100 0.127 0.000 1.002 245 G HN 0.445 nan 8.290 nan 0.000 0.574 246 N N 1.477 120.101 118.700 -0.126 0.000 3.105 246 N HA 0.282 5.022 4.740 0.000 0.000 0.309 246 N C -1.171 173.972 175.510 -0.612 0.000 1.291 246 N CA 0.469 53.340 53.050 -0.299 0.000 1.153 246 N CB -0.677 37.583 38.487 -0.378 0.000 1.447 246 N HN 0.387 nan 8.380 nan 0.000 0.555 247 W N -0.305 120.924 121.300 -0.118 0.000 3.097 247 W HA 0.321 4.981 4.660 0.000 0.000 0.335 247 W C -0.095 176.365 176.519 -0.100 0.000 1.114 247 W CA -1.009 56.328 57.345 -0.012 0.000 1.231 247 W CB 0.665 30.208 29.460 0.139 0.000 1.388 247 W HN -0.122 nan 8.180 nan 0.000 0.485 248 N N 1.265 120.079 118.700 0.190 0.000 2.356 248 N HA 0.200 4.940 4.740 0.000 0.000 0.252 248 N C 0.587 176.141 175.510 0.074 0.000 1.241 248 N CA 0.718 53.819 53.050 0.085 0.000 0.861 248 N CB 0.627 39.178 38.487 0.106 0.000 1.075 248 N HN 0.617 nan 8.380 nan 0.000 0.461 249 G N 0.374 109.197 108.800 0.038 0.000 2.651 249 G HA2 0.503 4.463 3.960 0.000 0.000 0.260 249 G HA3 0.503 4.463 3.960 0.000 0.000 0.260 249 G C -0.835 174.081 174.900 0.027 0.000 1.216 249 G CA -0.269 44.855 45.100 0.041 0.000 0.913 249 G HN 0.661 nan 8.290 nan 0.000 0.535 250 A N -0.545 122.286 122.820 0.018 0.000 2.330 250 A HA 0.854 5.174 4.320 0.000 0.000 0.313 250 A C 0.302 177.872 177.584 -0.023 0.000 1.124 250 A CA 0.107 52.138 52.037 -0.009 0.000 0.774 250 A CB 1.539 20.548 19.000 0.014 0.000 1.198 250 A HN 1.457 nan 8.150 nan 0.000 0.465 251 G N -0.946 107.801 108.800 -0.089 0.000 2.816 251 G HA2 0.497 4.457 3.960 0.000 0.000 0.288 251 G HA3 0.497 4.457 3.960 0.000 0.000 0.288 251 G C -1.006 173.776 174.900 -0.196 0.000 1.334 251 G CA -0.351 44.690 45.100 -0.098 0.000 0.978 251 G HN 1.061 nan 8.290 nan 0.000 0.493 252 C N 1.329 120.538 119.300 -0.152 0.000 3.414 252 C HA 0.451 4.911 4.460 0.000 0.000 0.208 252 C C 0.339 175.277 174.990 -0.085 0.000 1.422 252 C CA -0.700 58.196 59.018 -0.203 0.000 1.437 252 C CB -2.241 25.344 27.740 -0.259 0.000 1.850 252 C HN 0.741 nan 8.230 nan 0.000 0.481 253 H N 1.680 120.688 119.070 -0.103 0.000 3.094 253 H HA 0.100 4.657 4.556 0.000 0.000 0.320 253 H C 0.496 175.780 175.328 -0.072 0.000 1.000 253 H CA 0.555 56.569 56.048 -0.056 0.000 1.413 253 H CB 0.674 30.432 29.762 -0.007 0.000 1.405 253 H HN 0.429 nan 8.280 nan 0.000 0.586 254 T N 4.864 119.459 114.554 0.069 0.000 2.786 254 T HA 0.143 4.493 4.350 0.000 0.000 0.283 254 T C 0.090 174.833 174.700 0.071 0.000 0.992 254 T CA -1.098 61.020 62.100 0.030 0.000 0.954 254 T CB 0.575 69.423 68.868 -0.033 0.000 0.934 254 T HN 0.526 nan 8.240 nan 0.000 0.440 255 N N 2.398 121.137 118.700 0.066 0.000 2.479 255 N HA 0.526 5.266 4.740 0.000 0.000 0.285 255 N C -1.162 174.417 175.510 0.115 0.000 1.075 255 N CA -0.378 52.689 53.050 0.027 0.000 0.967 255 N CB 1.160 39.537 38.487 -0.184 0.000 1.137 255 N HN 0.472 nan 8.380 nan 0.000 0.472 256 F N 0.950 120.748 119.950 -0.254 0.000 2.569 256 F HA 0.548 5.075 4.527 0.000 0.000 0.312 256 F C -0.887 174.764 175.800 -0.249 0.000 1.109 256 F CA -1.081 56.712 58.000 -0.346 0.000 0.919 256 F CB 1.288 40.019 39.000 -0.448 0.000 1.211 256 F HN 0.488 nan 8.300 nan 0.000 0.446 257 S N 2.522 117.878 115.700 -0.572 0.000 2.537 257 S HA 0.736 5.206 4.470 0.000 0.000 0.271 257 S C -0.953 173.264 174.600 -0.638 0.000 1.148 257 S CA -0.351 57.512 58.200 -0.563 0.000 0.868 257 S CB 1.395 64.503 63.200 -0.153 0.000 1.115 257 S HN 0.956 nan 8.310 nan 0.000 0.461 258 T N -0.493 113.726 114.554 -0.558 0.000 2.948 258 T HA 0.506 4.857 4.350 0.000 0.000 0.285 258 T C 1.040 175.500 174.700 -0.400 0.000 1.019 258 T CA -0.889 60.967 62.100 -0.406 0.000 1.013 258 T CB 1.406 70.091 68.868 -0.306 0.000 1.117 258 T HN 0.750 nan 8.240 nan 0.000 0.533 259 K N 0.240 120.427 120.400 -0.355 0.000 2.044 259 K HA -0.186 4.134 4.320 0.000 0.000 0.210 259 K C 2.455 178.878 176.600 -0.294 0.000 1.049 259 K CA 1.587 57.681 56.287 -0.322 0.000 0.927 259 K CB -0.926 31.473 32.500 -0.169 0.000 0.713 259 K HN 0.720 nan 8.250 nan 0.000 0.443 260 A N 1.215 123.832 122.820 -0.338 0.000 1.903 260 A HA -0.245 4.075 4.320 0.000 0.000 0.219 260 A C 2.144 179.514 177.584 -0.356 0.000 1.191 260 A CA 2.261 54.010 52.037 -0.480 0.000 0.638 260 A CB -0.560 17.950 19.000 -0.817 0.000 0.823 260 A HN 0.386 nan 8.150 nan 0.000 0.451 261 M N -1.636 117.806 119.600 -0.265 0.000 2.254 261 M HA -0.089 4.391 4.480 0.000 0.000 0.265 261 M C 2.337 178.586 176.300 -0.086 0.000 1.066 261 M CA 1.199 56.435 55.300 -0.107 0.000 1.123 261 M CB -0.236 32.302 32.600 -0.103 0.000 1.388 261 M HN 0.358 nan 8.290 nan 0.000 0.425 262 R N 0.083 120.490 120.500 -0.154 0.000 2.093 262 R HA 0.043 4.383 4.340 0.000 0.000 0.224 262 R C 0.543 176.793 176.300 -0.083 0.000 1.101 262 R CA 0.562 56.590 56.100 -0.120 0.000 0.979 262 R CB -0.017 30.144 30.300 -0.231 0.000 0.877 262 R HN 0.446 nan 8.270 nan 0.000 0.441 263 E N 0.903 121.041 120.200 -0.105 0.000 2.369 263 E HA -0.004 4.346 4.350 0.000 0.000 0.255 263 E C -0.362 176.223 176.600 -0.025 0.000 1.172 263 E CA -0.448 55.913 56.400 -0.066 0.000 0.932 263 E CB 0.523 30.174 29.700 -0.082 0.000 1.040 263 E HN -0.098 nan 8.360 nan 0.000 0.454 264 E N 1.617 121.812 120.200 -0.009 0.000 2.502 264 E HA -0.137 4.214 4.350 0.000 0.000 0.261 264 E C -0.399 176.221 176.600 0.033 0.000 0.974 264 E CA 0.592 56.998 56.400 0.010 0.000 0.936 264 E CB 0.003 29.708 29.700 0.008 0.000 0.926 264 E HN 0.443 nan 8.360 nan 0.000 0.459 265 N N 2.109 120.830 118.700 0.034 0.000 2.714 265 N HA -0.209 4.531 4.740 0.000 0.000 0.250 265 N C 0.809 176.380 175.510 0.103 0.000 1.117 265 N CA 0.848 53.926 53.050 0.047 0.000 0.719 265 N CB -1.195 37.316 38.487 0.038 0.000 1.081 265 N HN 0.629 nan 8.380 nan 0.000 0.557 266 G N 0.387 109.249 108.800 0.105 0.000 2.471 266 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 266 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 266 G C 1.593 176.591 174.900 0.163 0.000 1.125 266 G CA 0.781 45.988 45.100 0.178 0.000 0.775 266 G HN 0.348 nan 8.290 nan 0.000 0.548 267 L N 0.910 122.173 121.223 0.066 0.000 2.197 267 L HA -0.095 4.245 4.340 0.000 0.000 0.215 267 L C 2.489 179.356 176.870 -0.005 0.000 1.095 267 L CA 2.256 57.109 54.840 0.021 0.000 0.764 267 L CB -0.417 41.638 42.059 -0.007 0.000 0.897 267 L HN 0.230 nan 8.230 nan 0.000 0.436 268 K N -1.409 118.973 120.400 -0.030 0.000 2.032 268 K HA -0.235 4.085 4.320 0.000 0.000 0.209 268 K C 2.112 178.584 176.600 -0.213 0.000 1.048 268 K CA 2.172 58.359 56.287 -0.167 0.000 0.927 268 K CB -0.369 31.951 32.500 -0.300 0.000 0.712 268 K HN 0.450 nan 8.250 nan 0.000 0.441 269 Y N 0.723 120.998 120.300 -0.042 0.000 2.263 269 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 269 Y C 2.160 178.031 175.900 -0.048 0.000 1.130 269 Y CA 0.806 58.882 58.100 -0.040 0.000 1.179 269 Y CB -0.148 38.287 38.460 -0.042 0.000 0.998 269 Y HN -0.001 nan 8.280 nan 0.000 0.532 270 I N 0.296 120.928 120.570 0.103 0.000 2.118 270 I HA -0.357 3.813 4.170 0.000 0.000 0.241 270 I C 2.144 178.167 176.117 -0.156 0.000 1.070 270 I CA 1.799 63.098 61.300 -0.003 0.000 1.327 270 I CB -0.344 37.681 38.000 0.042 0.000 1.034 270 I HN 0.246 nan 8.210 nan 0.000 0.405 271 E N 0.237 120.371 120.200 -0.110 0.000 2.153 271 E HA -0.240 4.110 4.350 0.000 0.000 0.194 271 E C 2.083 178.617 176.600 -0.110 0.000 0.988 271 E CA 1.043 57.370 56.400 -0.121 0.000 0.811 271 E CB 0.005 29.650 29.700 -0.092 0.000 0.746 271 E HN 0.453 nan 8.360 nan 0.000 0.466 272 E N -0.073 120.073 120.200 -0.090 0.000 2.051 272 E HA -0.160 4.191 4.350 0.000 0.000 0.192 272 E C 2.145 178.724 176.600 -0.035 0.000 0.991 272 E CA 1.512 57.875 56.400 -0.063 0.000 0.799 272 E CB 0.097 29.765 29.700 -0.053 0.000 0.748 272 E HN 0.211 nan 8.360 nan 0.000 0.449 273 S N 0.705 116.393 115.700 -0.020 0.000 2.387 273 S HA -0.092 4.378 4.470 0.000 0.000 0.226 273 S C 2.063 176.620 174.600 -0.072 0.000 1.026 273 S CA 0.555 58.770 58.200 0.025 0.000 0.972 273 S CB -0.367 62.938 63.200 0.176 0.000 0.814 273 S HN 0.164 nan 8.310 nan 0.000 0.477 274 I N 1.922 122.347 120.570 -0.241 0.000 2.264 274 I HA -0.211 3.959 4.170 0.000 0.000 0.248 274 I C 2.886 178.944 176.117 -0.097 0.000 1.111 274 I CA 1.643 62.835 61.300 -0.180 0.000 1.382 274 I CB -0.370 37.501 38.000 -0.214 0.000 1.060 274 I HN 0.274 nan 8.210 nan 0.000 0.418 275 E N 1.660 121.798 120.200 -0.103 0.000 2.038 275 E HA -0.235 4.115 4.350 0.000 0.000 0.195 275 E C 2.051 178.567 176.600 -0.140 0.000 1.000 275 E CA 1.739 58.071 56.400 -0.114 0.000 0.803 275 E CB -0.070 29.582 29.700 -0.079 0.000 0.750 275 E HN 0.307 nan 8.360 nan 0.000 0.448 276 K N -0.127 120.226 120.400 -0.078 0.000 2.103 276 K HA -0.098 4.222 4.320 0.000 0.000 0.207 276 K C 2.284 178.829 176.600 -0.093 0.000 1.048 276 K CA 1.265 57.522 56.287 -0.049 0.000 0.930 276 K CB -0.222 32.296 32.500 0.030 0.000 0.716 276 K HN 0.169 nan 8.250 nan 0.000 0.444 277 L N 1.088 122.239 121.223 -0.121 0.000 2.083 277 L HA -0.196 4.144 4.340 0.000 0.000 0.209 277 L C 2.586 179.107 176.870 -0.581 0.000 1.083 277 L CA 1.425 56.146 54.840 -0.198 0.000 0.752 277 L CB -0.605 41.458 42.059 0.007 0.000 0.899 277 L HN 0.301 nan 8.230 nan 0.000 0.433 278 S N -0.589 114.541 115.700 -0.950 0.000 2.419 278 S HA -0.211 4.259 4.470 0.000 0.000 0.233 278 S C 1.786 176.012 174.600 -0.623 0.000 1.016 278 S CA 0.978 58.298 58.200 -1.467 0.000 0.974 278 S CB -0.260 62.392 63.200 -0.913 0.000 0.786 278 S HN 0.349 nan 8.310 nan 0.000 0.492 279 K N 0.276 120.475 120.400 -0.336 0.000 2.444 279 K HA 0.293 4.613 4.320 0.000 0.000 0.193 279 K C 1.192 177.755 176.600 -0.063 0.000 1.024 279 K CA 0.106 56.302 56.287 -0.152 0.000 1.077 279 K CB 0.194 32.635 32.500 -0.099 0.000 0.833 279 K HN 0.229 nan 8.250 nan 0.000 0.517 280 R N -1.127 119.345 120.500 -0.046 0.000 2.615 280 R HA 0.071 4.411 4.340 0.000 0.000 0.448 280 R C 0.523 176.961 176.300 0.229 0.000 1.009 280 R CA -0.024 56.144 56.100 0.113 0.000 1.111 280 R CB 0.128 30.523 30.300 0.159 0.000 1.461 280 R HN 0.150 nan 8.270 nan 0.000 0.587 281 H N 0.897 120.007 119.070 0.067 0.000 2.265 281 H HA -0.211 4.345 4.556 0.000 0.000 0.295 281 H C 1.952 177.371 175.328 0.152 0.000 1.084 281 H CA 2.410 58.554 56.048 0.160 0.000 1.261 281 H CB 0.438 30.326 29.762 0.209 0.000 1.360 281 H HN 0.058 nan 8.280 nan 0.000 0.487 282 Q N -0.703 119.188 119.800 0.151 0.000 2.112 282 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 282 Q C 2.175 178.199 176.000 0.038 0.000 0.987 282 Q CA 2.110 57.952 55.803 0.064 0.000 0.858 282 Q CB -0.746 28.059 28.738 0.111 0.000 0.905 282 Q HN 0.736 nan 8.270 nan 0.000 0.420 283 Y N -0.675 119.618 120.300 -0.012 0.000 2.242 283 Y HA -0.232 4.318 4.550 0.000 0.000 0.291 283 Y C 2.100 177.901 175.900 -0.166 0.000 1.137 283 Y CA 2.010 60.077 58.100 -0.054 0.000 1.181 283 Y CB -0.097 38.355 38.460 -0.013 0.000 0.989 283 Y HN 0.314 nan 8.280 nan 0.000 0.527 284 H N -0.811 118.173 119.070 -0.143 0.000 2.363 284 H HA -0.129 4.427 4.556 0.000 0.000 0.301 284 H C 2.209 177.049 175.328 -0.814 0.000 1.074 284 H CA 1.504 57.229 56.048 -0.538 0.000 1.354 284 H CB 0.116 29.565 29.762 -0.522 0.000 1.397 284 H HN 0.298 nan 8.280 nan 0.000 0.516 285 I N 1.156 121.459 120.570 -0.445 0.000 2.151 285 I HA -0.295 3.875 4.170 0.000 0.000 0.243 285 I C 2.492 178.502 176.117 -0.178 0.000 1.080 285 I CA 1.169 62.293 61.300 -0.293 0.000 1.339 285 I CB -0.990 36.861 38.000 -0.249 0.000 1.039 285 I HN 0.177 nan 8.210 nan 0.000 0.409 286 R N 0.143 120.518 120.500 -0.208 0.000 2.139 286 R HA -0.146 4.194 4.340 0.000 0.000 0.243 286 R C 1.918 178.117 176.300 -0.169 0.000 1.145 286 R CA 1.560 57.552 56.100 -0.180 0.000 0.976 286 R CB -0.129 30.031 30.300 -0.234 0.000 0.866 286 R HN 0.419 nan 8.270 nan 0.000 0.449 287 A N -1.392 121.292 122.820 -0.225 0.000 2.308 287 A HA 0.074 4.394 4.320 0.000 0.000 0.217 287 A C 0.935 178.661 177.584 0.236 0.000 1.216 287 A CA -0.033 51.955 52.037 -0.082 0.000 0.864 287 A CB 0.118 18.988 19.000 -0.216 0.000 0.902 287 A HN 0.370 nan 8.150 nan 0.000 0.499 288 Y N 0.371 120.638 120.300 -0.055 0.000 2.468 288 Y HA 0.210 4.760 4.550 0.000 0.000 0.268 288 Y C -0.057 175.832 175.900 -0.018 0.000 1.177 288 Y CA -0.144 57.944 58.100 -0.020 0.000 1.265 288 Y CB 0.379 38.847 38.460 0.013 0.000 1.103 288 Y HN 0.645 nan 8.280 nan 0.000 0.522 289 D N -3.194 117.282 120.400 0.127 0.000 2.685 289 D HA 0.133 4.773 4.640 0.000 0.000 0.236 289 D C -2.915 173.423 176.300 0.063 0.000 1.233 289 D CA -1.933 52.111 54.000 0.073 0.000 0.760 289 D CB 1.391 42.231 40.800 0.066 0.000 1.410 289 D HN -0.334 nan 8.370 nan 0.000 0.439 290 P HA 0.061 nan 4.420 nan 0.000 0.242 290 P C 0.134 177.463 177.300 0.048 0.000 1.197 290 P CA 0.562 63.705 63.100 0.071 0.000 0.765 290 P CB 0.205 31.963 31.700 0.096 0.000 0.936 291 K N -0.825 119.598 120.400 0.039 0.000 2.593 291 K HA 0.323 4.643 4.320 0.000 0.000 0.208 291 K C 0.913 177.524 176.600 0.018 0.000 1.051 291 K CA 0.206 56.509 56.287 0.026 0.000 1.111 291 K CB -0.174 32.341 32.500 0.026 0.000 0.849 291 K HN 0.024 nan 8.250 nan 0.000 0.479 292 G N 0.614 109.422 108.800 0.013 0.000 2.175 292 G HA2 -0.325 3.635 3.960 0.000 0.000 0.265 292 G HA3 -0.325 3.635 3.960 0.000 0.000 0.265 292 G C 0.683 175.579 174.900 -0.006 0.000 0.979 292 G CA 0.565 45.661 45.100 -0.007 0.000 0.663 292 G HN 0.593 nan 8.290 nan 0.000 0.533 293 G N -2.247 106.562 108.800 0.015 0.000 2.260 293 G HA2 -0.006 3.954 3.960 0.000 0.000 0.179 293 G HA3 -0.006 3.954 3.960 0.000 0.000 0.179 293 G C 0.944 175.863 174.900 0.032 0.000 1.002 293 G CA 0.477 45.591 45.100 0.022 0.000 0.677 293 G HN 0.889 nan 8.290 nan 0.000 0.486 294 L N 1.454 122.694 121.223 0.029 0.000 2.093 294 L HA 0.172 4.512 4.340 0.000 0.000 0.208 294 L C 2.339 179.232 176.870 0.038 0.000 1.085 294 L CA 2.274 57.133 54.840 0.032 0.000 0.755 294 L CB -0.508 41.566 42.059 0.025 0.000 0.904 294 L HN 0.191 nan 8.230 nan 0.000 0.435 295 D N -0.855 119.570 120.400 0.041 0.000 2.097 295 D HA -0.159 4.481 4.640 0.000 0.000 0.197 295 D C 1.927 178.258 176.300 0.053 0.000 0.984 295 D CA 0.839 54.866 54.000 0.045 0.000 0.826 295 D CB -0.147 40.681 40.800 0.047 0.000 0.973 295 D HN 0.182 nan 8.370 nan 0.000 0.460 296 N N 0.624 119.360 118.700 0.059 0.000 2.289 296 N HA -0.080 4.660 4.740 0.000 0.000 0.184 296 N C 1.562 177.113 175.510 0.069 0.000 1.016 296 N CA 0.871 53.962 53.050 0.069 0.000 0.872 296 N CB -0.123 38.414 38.487 0.084 0.000 0.973 296 N HN 0.076 nan 8.380 nan 0.000 0.433 297 A N 0.914 123.771 122.820 0.061 0.000 1.978 297 A HA -0.139 4.181 4.320 0.000 0.000 0.220 297 A C 2.176 179.800 177.584 0.067 0.000 1.170 297 A CA 1.197 53.271 52.037 0.061 0.000 0.636 297 A CB -0.348 18.684 19.000 0.053 0.000 0.810 297 A HN 0.323 nan 8.150 nan 0.000 0.448 298 R N -1.426 119.113 120.500 0.065 0.000 2.193 298 R HA 0.017 4.357 4.340 0.000 0.000 0.213 298 R C 2.341 178.687 176.300 0.077 0.000 1.055 298 R CA 1.149 57.291 56.100 0.071 0.000 0.995 298 R CB -0.124 30.213 30.300 0.062 0.000 0.893 298 R HN 0.609 nan 8.270 nan 0.000 0.459 299 R N 0.723 121.268 120.500 0.075 0.000 2.087 299 R HA 0.110 4.450 4.340 0.000 0.000 0.216 299 R C 0.244 176.598 176.300 0.090 0.000 1.114 299 R CA 0.342 56.490 56.100 0.079 0.000 1.002 299 R CB 0.232 30.576 30.300 0.073 0.000 0.903 299 R HN 0.042 nan 8.270 nan 0.000 0.445 300 L N 2.841 124.114 121.223 0.083 0.000 2.401 300 L HA 0.173 4.513 4.340 0.000 0.000 0.283 300 L C 0.420 177.315 176.870 0.042 0.000 1.151 300 L CA -0.142 54.740 54.840 0.072 0.000 0.942 300 L CB 1.239 43.349 42.059 0.086 0.000 1.283 300 L HN 0.378 nan 8.230 nan 0.000 0.442 301 T N -3.226 111.341 114.554 0.022 0.000 3.043 301 T HA 0.333 4.683 4.350 0.000 0.000 0.272 301 T C 1.266 175.775 174.700 -0.318 0.000 0.990 301 T CA 0.328 62.398 62.100 -0.050 0.000 0.897 301 T CB 1.085 70.021 68.868 0.113 0.000 1.111 301 T HN 0.665 nan 8.240 nan 0.000 0.529 302 G N 1.772 110.430 108.800 -0.236 0.000 2.729 302 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 302 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 302 G C 0.011 174.746 174.900 -0.275 0.000 1.252 302 G CA -0.148 44.742 45.100 -0.351 0.000 0.751 302 G HN 0.586 nan 8.290 nan 0.000 0.527 303 F N 1.785 121.753 119.950 0.030 0.000 2.480 303 F HA 0.496 5.023 4.527 0.000 0.000 0.319 303 F C 1.828 177.646 175.800 0.030 0.000 1.230 303 F CA 0.472 58.437 58.000 -0.059 0.000 1.285 303 F CB -0.000 38.915 39.000 -0.141 0.000 1.208 303 F HN 0.426 nan 8.300 nan 0.000 0.579 304 H N -0.966 118.219 119.070 0.192 0.000 2.791 304 H HA -0.189 4.368 4.556 0.000 0.000 0.302 304 H C -0.074 175.291 175.328 0.062 0.000 1.198 304 H CA 0.510 56.614 56.048 0.093 0.000 1.145 304 H CB -2.186 27.633 29.762 0.095 0.000 1.385 304 H HN 0.770 nan 8.280 nan 0.000 0.409 305 E N -0.780 119.481 120.200 0.102 0.000 2.271 305 E HA -0.178 4.173 4.350 0.000 0.000 0.223 305 E C 0.116 176.764 176.600 0.080 0.000 1.223 305 E CA 1.069 57.507 56.400 0.063 0.000 0.704 305 E CB -1.096 28.631 29.700 0.046 0.000 1.194 305 E HN 0.757 nan 8.360 nan 0.000 0.375 306 T N -2.855 111.741 114.554 0.070 0.000 2.906 306 T HA 0.674 5.024 4.350 0.000 0.000 0.295 306 T C 0.303 175.005 174.700 0.003 0.000 1.075 306 T CA -0.502 61.635 62.100 0.061 0.000 1.005 306 T CB 1.926 70.849 68.868 0.092 0.000 1.136 306 T HN 0.223 nan 8.240 nan 0.000 0.498 307 S N 1.882 117.582 115.700 -0.000 0.000 2.614 307 S HA 0.330 4.800 4.470 0.000 0.000 0.265 307 S C 0.176 174.759 174.600 -0.028 0.000 1.303 307 S CA -0.995 57.184 58.200 -0.035 0.000 1.000 307 S CB 0.209 63.383 63.200 -0.042 0.000 0.935 307 S HN 0.829 nan 8.310 nan 0.000 0.551 308 N N 0.284 118.950 118.700 -0.056 0.000 2.514 308 N HA 0.103 4.843 4.740 0.000 0.000 0.277 308 N C 0.880 176.417 175.510 0.046 0.000 1.126 308 N CA -0.253 52.772 53.050 -0.042 0.000 0.978 308 N CB 0.710 39.148 38.487 -0.081 0.000 1.106 308 N HN 0.801 nan 8.380 nan 0.000 0.461 309 I N 3.328 123.946 120.570 0.079 0.000 2.530 309 I HA -0.272 3.898 4.170 0.000 0.000 0.257 309 I C 1.058 177.332 176.117 0.261 0.000 1.179 309 I CA 0.991 62.386 61.300 0.159 0.000 1.440 309 I CB 0.108 38.172 38.000 0.105 0.000 1.087 309 I HN 0.508 nan 8.210 nan 0.000 0.440 310 N N 0.573 119.360 118.700 0.146 0.000 2.368 310 N HA 0.006 4.746 4.740 0.000 0.000 0.176 310 N C -0.283 175.245 175.510 0.031 0.000 1.021 310 N CA 0.678 53.803 53.050 0.125 0.000 0.888 310 N CB 0.118 38.639 38.487 0.057 0.000 0.995 310 N HN 0.377 nan 8.380 nan 0.000 0.437 311 D N 0.255 120.603 120.400 -0.086 0.000 2.391 311 D HA 0.123 4.764 4.640 0.000 0.000 0.245 311 D C -0.634 175.425 176.300 -0.401 0.000 1.069 311 D CA -0.525 53.355 54.000 -0.201 0.000 0.831 311 D CB 1.488 42.228 40.800 -0.100 0.000 1.204 311 D HN -0.072 nan 8.370 nan 0.000 0.503 312 F N 2.164 121.734 119.950 -0.634 0.000 2.471 312 F HA 0.256 4.784 4.527 0.000 0.000 0.353 312 F C 0.365 176.056 175.800 -0.181 0.000 1.113 312 F CA 0.350 58.089 58.000 -0.434 0.000 1.262 312 F CB 0.635 39.465 39.000 -0.284 0.000 1.146 312 F HN 0.322 nan 8.300 nan 0.000 0.578 313 S N 3.622 118.919 115.700 -0.673 0.000 2.547 313 S HA 0.895 5.366 4.470 0.000 0.000 0.270 313 S C -1.242 173.086 174.600 -0.453 0.000 1.150 313 S CA -0.587 57.418 58.200 -0.325 0.000 0.850 313 S CB 1.254 64.344 63.200 -0.184 0.000 1.118 313 S HN 1.166 nan 8.310 nan 0.000 0.461 314 A N 0.216 122.944 122.820 -0.152 0.000 2.556 314 A HA 1.065 5.385 4.320 0.000 0.000 0.294 314 A C -0.082 177.474 177.584 -0.047 0.000 1.091 314 A CA -0.455 51.524 52.037 -0.097 0.000 0.704 314 A CB 1.417 20.426 19.000 0.016 0.000 1.300 314 A HN 2.236 nan 8.150 nan 0.000 0.406 315 G N -0.802 107.974 108.800 -0.040 0.000 2.616 315 G HA2 0.577 4.538 3.960 0.000 0.000 0.294 315 G HA3 0.577 4.538 3.960 0.000 0.000 0.294 315 G C -1.376 173.511 174.900 -0.022 0.000 1.489 315 G CA -0.368 44.714 45.100 -0.030 0.000 0.836 315 G HN 1.198 nan 8.290 nan 0.000 0.527 316 V N 1.441 121.343 119.914 -0.020 0.000 2.555 316 V HA 0.436 4.556 4.120 0.000 0.000 0.286 316 V C 1.505 177.590 176.094 -0.014 0.000 1.044 316 V CA 0.759 63.048 62.300 -0.018 0.000 1.026 316 V CB 0.747 32.558 31.823 -0.020 0.000 0.981 316 V HN 2.445 nan 8.190 nan 0.000 0.480 317 A N 4.014 126.828 122.820 -0.009 0.000 2.550 317 A HA -0.225 4.096 4.320 0.000 0.000 0.298 317 A C 0.610 178.189 177.584 -0.008 0.000 1.485 317 A CA 1.117 53.153 52.037 -0.003 0.000 0.780 317 A CB -1.572 17.428 19.000 0.000 0.000 1.045 317 A HN 0.927 nan 8.150 nan 0.000 0.423 318 N N 0.004 118.694 118.700 -0.016 0.000 2.609 318 N HA 0.310 5.050 4.740 0.000 0.000 0.234 318 N C 1.177 176.669 175.510 -0.030 0.000 1.001 318 N CA -0.801 52.234 53.050 -0.026 0.000 0.926 318 N CB 0.407 38.873 38.487 -0.036 0.000 1.130 318 N HN 0.339 nan 8.380 nan 0.000 0.510 319 R N 1.845 122.332 120.500 -0.021 0.000 2.152 319 R HA -0.018 4.322 4.340 0.000 0.000 0.232 319 R C 1.270 177.556 176.300 -0.023 0.000 1.117 319 R CA 1.005 57.095 56.100 -0.016 0.000 0.981 319 R CB -0.393 29.904 30.300 -0.005 0.000 0.870 319 R HN 0.538 nan 8.270 nan 0.000 0.451 320 G N -0.232 108.549 108.800 -0.031 0.000 3.141 320 G HA2 0.288 4.248 3.960 0.000 0.000 0.218 320 G HA3 0.288 4.248 3.960 0.000 0.000 0.218 320 G C 0.243 175.105 174.900 -0.062 0.000 1.170 320 G CA 0.289 45.367 45.100 -0.037 0.000 0.769 320 G HN 0.331 nan 8.290 nan 0.000 0.546 321 A N -0.412 122.361 122.820 -0.079 0.000 2.269 321 A HA 0.682 5.002 4.320 0.000 0.000 0.319 321 A C 1.519 179.013 177.584 -0.150 0.000 1.110 321 A CA 0.033 51.995 52.037 -0.125 0.000 0.847 321 A CB 1.039 19.964 19.000 -0.125 0.000 1.161 321 A HN 0.073 nan 8.150 nan 0.000 0.497 322 S N -0.296 115.251 115.700 -0.254 0.000 2.368 322 S HA -0.007 4.463 4.470 0.000 0.000 0.225 322 S C 0.655 175.146 174.600 -0.182 0.000 1.030 322 S CA 1.102 59.145 58.200 -0.262 0.000 0.999 322 S CB -0.256 62.606 63.200 -0.564 0.000 0.844 322 S HN 0.533 nan 8.310 nan 0.000 0.459 323 I N 0.701 121.140 120.570 -0.218 0.000 2.545 323 I HA 0.454 4.624 4.170 0.000 0.000 0.292 323 I C -0.116 176.000 176.117 -0.002 0.000 1.040 323 I CA -0.522 60.771 61.300 -0.012 0.000 1.068 323 I CB 1.876 39.911 38.000 0.059 0.000 1.251 323 I HN 0.051 nan 8.210 nan 0.000 0.424 324 R N 5.890 126.432 120.500 0.069 0.000 2.534 324 R HA 0.675 5.015 4.340 0.000 0.000 0.301 324 R C -1.434 174.926 176.300 0.100 0.000 0.961 324 R CA -0.589 55.538 56.100 0.044 0.000 0.871 324 R CB 1.622 31.927 30.300 0.009 0.000 1.170 324 R HN 0.575 nan 8.270 nan 0.000 0.446 325 I N 6.779 127.378 120.570 0.048 0.000 2.304 325 I HA 0.293 4.463 4.170 0.000 0.000 0.291 325 I C -1.971 174.130 176.117 -0.027 0.000 1.018 325 I CA -2.490 58.821 61.300 0.018 0.000 1.260 325 I CB 1.585 39.580 38.000 -0.009 0.000 1.390 325 I HN 0.424 nan 8.210 nan 0.000 0.475 326 P HA -0.001 nan 4.420 nan 0.000 0.265 326 P C 0.639 177.907 177.300 -0.055 0.000 1.187 326 P CA -0.061 63.002 63.100 -0.062 0.000 0.766 326 P CB 0.633 32.245 31.700 -0.147 0.000 0.820 327 R N 1.918 122.407 120.500 -0.018 0.000 2.096 327 R HA -0.175 4.165 4.340 0.000 0.000 0.240 327 R C 1.917 178.204 176.300 -0.022 0.000 1.139 327 R CA 2.567 58.658 56.100 -0.014 0.000 0.952 327 R CB -0.910 29.391 30.300 0.001 0.000 0.854 327 R HN 0.639 nan 8.270 nan 0.000 0.436 328 T N -2.036 112.508 114.554 -0.017 0.000 3.035 328 T HA 0.003 4.353 4.350 0.000 0.000 0.268 328 T C 1.847 176.523 174.700 -0.040 0.000 1.109 328 T CA 0.951 63.043 62.100 -0.013 0.000 1.119 328 T CB -0.018 68.858 68.868 0.014 0.000 0.900 328 T HN 0.049 nan 8.240 nan 0.000 0.503 329 V N 1.706 121.562 119.914 -0.096 0.000 2.358 329 V HA 0.056 4.176 4.120 0.000 0.000 0.246 329 V C 3.087 179.137 176.094 -0.073 0.000 1.047 329 V CA 1.811 64.033 62.300 -0.130 0.000 1.035 329 V CB -1.373 30.280 31.823 -0.283 0.000 0.658 329 V HN 0.668 nan 8.190 nan 0.000 0.452 330 G N -0.683 108.081 108.800 -0.060 0.000 2.440 330 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 330 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 330 G C 1.453 176.338 174.900 -0.026 0.000 1.154 330 G CA 0.678 45.756 45.100 -0.038 0.000 0.767 330 G HN 0.476 nan 8.290 nan 0.000 0.552 331 Q N 0.701 120.489 119.800 -0.021 0.000 1.975 331 Q HA -0.126 4.214 4.340 0.000 0.000 0.205 331 Q C 2.211 178.205 176.000 -0.009 0.000 0.990 331 Q CA 1.632 57.428 55.803 -0.012 0.000 0.845 331 Q CB -0.515 28.220 28.738 -0.005 0.000 0.913 331 Q HN 0.649 nan 8.270 nan 0.000 0.420 332 E N 0.531 120.725 120.200 -0.010 0.000 2.489 332 E HA 0.022 4.373 4.350 0.000 0.000 0.193 332 E C -0.196 176.401 176.600 -0.005 0.000 1.057 332 E CA -0.176 56.222 56.400 -0.003 0.000 0.866 332 E CB 0.116 29.818 29.700 0.003 0.000 0.916 332 E HN 0.246 nan 8.360 nan 0.000 0.500 333 K N 0.578 120.971 120.400 -0.012 0.000 3.130 333 K HA -0.256 4.064 4.320 0.000 0.000 0.282 333 K C -0.449 176.152 176.600 0.000 0.000 1.145 333 K CA 1.164 57.446 56.287 -0.009 0.000 0.831 333 K CB -1.860 30.637 32.500 -0.005 0.000 1.226 333 K HN 0.296 nan 8.250 nan 0.000 0.478 334 K N -2.210 118.186 120.400 -0.006 0.000 2.575 334 K HA 0.714 5.034 4.320 0.000 0.000 0.279 334 K C 0.273 176.866 176.600 -0.011 0.000 0.969 334 K CA -0.637 55.651 56.287 0.001 0.000 0.868 334 K CB 2.311 34.814 32.500 0.006 0.000 1.457 334 K HN 0.061 nan 8.250 nan 0.000 0.426 335 G N 0.231 109.035 108.800 0.006 0.000 1.894 335 G HA2 0.071 4.031 3.960 0.000 0.000 0.076 335 G HA3 0.071 4.031 3.960 0.000 0.000 0.076 335 G C -1.721 173.253 174.900 0.123 0.000 0.954 335 G CA 0.025 45.157 45.100 0.053 0.000 1.214 335 G HN 1.202 nan 8.290 nan 0.000 0.409 336 Y N -0.443 119.891 120.300 0.056 0.000 2.670 336 Y HA 0.816 5.366 4.550 0.000 0.000 0.334 336 Y C -0.711 175.299 175.900 0.182 0.000 1.185 336 Y CA -1.766 56.365 58.100 0.052 0.000 1.053 336 Y CB 0.732 39.195 38.460 0.005 0.000 1.298 336 Y HN 1.246 nan 8.280 nan 0.000 0.459 337 F N -0.673 119.417 119.950 0.234 0.000 2.598 337 F HA 0.770 5.298 4.527 0.000 0.000 0.327 337 F C -0.826 175.194 175.800 0.367 0.000 1.057 337 F CA -1.247 56.869 58.000 0.193 0.000 0.957 337 F CB 2.165 41.237 39.000 0.120 0.000 1.278 337 F HN 0.703 nan 8.300 nan 0.000 0.484 338 E N 1.442 121.870 120.200 0.379 0.000 2.145 338 E HA 0.130 4.481 4.350 0.000 0.000 0.270 338 E C -1.712 175.028 176.600 0.232 0.000 0.906 338 E CA -0.729 55.807 56.400 0.227 0.000 0.761 338 E CB 1.080 30.894 29.700 0.190 0.000 1.116 338 E HN 0.685 nan 8.360 nan 0.000 0.408 339 D N 4.157 124.668 120.400 0.185 0.000 2.339 339 D HA 0.106 4.746 4.640 0.000 0.000 0.241 339 D C 0.360 176.707 176.300 0.080 0.000 1.183 339 D CA -0.125 54.005 54.000 0.217 0.000 0.859 339 D CB 0.631 41.611 40.800 0.300 0.000 1.067 339 D HN 0.477 nan 8.370 nan 0.000 0.484 340 R N 2.784 123.279 120.500 -0.009 0.000 2.320 340 R HA 0.148 4.488 4.340 0.000 0.000 0.211 340 R C 1.491 177.847 176.300 0.094 0.000 0.931 340 R CA 0.082 56.090 56.100 -0.152 0.000 1.071 340 R CB 0.608 30.710 30.300 -0.331 0.000 1.025 340 R HN 0.268 nan 8.270 nan 0.000 0.495 341 R N 0.577 121.184 120.500 0.179 0.000 2.127 341 R HA 0.062 4.402 4.340 0.000 0.000 0.217 341 R C -1.700 174.751 176.300 0.250 0.000 1.074 341 R CA -0.018 56.246 56.100 0.275 0.000 0.991 341 R CB -0.892 29.666 30.300 0.430 0.000 0.895 341 R HN 0.112 nan 8.270 nan 0.000 0.450 342 P HA -0.024 nan 4.420 nan 0.000 0.268 342 P C -0.323 176.951 177.300 -0.043 0.000 1.204 342 P CA 0.369 63.356 63.100 -0.189 0.000 0.768 342 P CB 1.191 32.573 31.700 -0.529 0.000 0.842 343 S N 2.805 118.500 115.700 -0.009 0.000 2.579 343 S HA 0.261 4.731 4.470 0.000 0.000 0.275 343 S C 1.619 176.170 174.600 -0.081 0.000 1.345 343 S CA 0.054 58.250 58.200 -0.007 0.000 1.031 343 S CB 0.079 63.295 63.200 0.028 0.000 0.892 343 S HN 0.448 nan 8.310 nan 0.000 0.529 344 A N 3.372 126.152 122.820 -0.066 0.000 2.131 344 A HA -0.117 4.203 4.320 0.000 0.000 0.220 344 A C 1.590 179.076 177.584 -0.164 0.000 1.158 344 A CA 1.737 53.703 52.037 -0.117 0.000 0.665 344 A CB -0.740 18.248 19.000 -0.020 0.000 0.795 344 A HN 0.963 nan 8.150 nan 0.000 0.460 345 N N -0.181 118.478 118.700 -0.068 0.000 2.238 345 N HA 0.049 4.789 4.740 0.000 0.000 0.222 345 N C 0.405 175.865 175.510 -0.082 0.000 1.133 345 N CA 0.316 53.341 53.050 -0.042 0.000 0.854 345 N CB -1.652 36.895 38.487 0.099 0.000 1.041 345 N HN 0.527 nan 8.380 nan 0.000 0.510 346 C N -0.364 118.849 119.300 -0.146 0.000 2.745 346 C HA 0.375 4.835 4.460 0.000 0.000 0.387 346 C C 0.564 175.438 174.990 -0.194 0.000 1.312 346 C CA -1.171 57.772 59.018 -0.126 0.000 2.204 346 C CB 0.186 27.822 27.740 -0.173 0.000 2.686 346 C HN 0.382 nan 8.230 nan 0.000 0.705 347 D N 2.622 122.993 120.400 -0.049 0.000 2.313 347 D HA 0.312 4.952 4.640 0.000 0.000 0.239 347 D C -1.097 175.128 176.300 -0.126 0.000 1.142 347 D CA -2.153 51.868 54.000 0.035 0.000 0.847 347 D CB 1.461 42.466 40.800 0.341 0.000 1.082 347 D HN 0.422 nan 8.370 nan 0.000 0.480 348 P HA -0.147 nan 4.420 nan 0.000 0.218 348 P C 1.607 178.768 177.300 -0.231 0.000 1.148 348 P CA 0.958 63.803 63.100 -0.424 0.000 0.822 348 P CB 0.005 31.328 31.700 -0.629 0.000 0.784 349 F N 0.604 120.600 119.950 0.078 0.000 2.126 349 F HA -0.182 4.345 4.527 0.000 0.000 0.299 349 F C 2.933 178.752 175.800 0.032 0.000 1.096 349 F CA 1.402 59.454 58.000 0.085 0.000 1.255 349 F CB -0.979 38.141 39.000 0.200 0.000 0.997 349 F HN 0.007 nan 8.300 nan 0.000 0.479 350 S N -0.050 115.786 115.700 0.227 0.000 2.383 350 S HA -0.119 4.351 4.470 0.000 0.000 0.227 350 S C 2.027 176.685 174.600 0.096 0.000 1.026 350 S CA 1.163 59.450 58.200 0.144 0.000 0.981 350 S CB -0.466 62.813 63.200 0.132 0.000 0.818 350 S HN 0.101 nan 8.310 nan 0.000 0.472 351 V N 1.983 121.905 119.914 0.013 0.000 2.323 351 V HA -0.115 4.005 4.120 0.000 0.000 0.244 351 V C 2.946 179.002 176.094 -0.063 0.000 1.041 351 V CA 2.121 64.400 62.300 -0.034 0.000 1.025 351 V CB -1.450 30.185 31.823 -0.313 0.000 0.656 351 V HN 0.817 nan 8.190 nan 0.000 0.451 352 T N -1.483 112.922 114.554 -0.249 0.000 2.746 352 T HA -0.267 4.084 4.350 0.000 0.000 0.267 352 T C 1.761 176.393 174.700 -0.112 0.000 1.039 352 T CA 1.751 63.559 62.100 -0.486 0.000 1.142 352 T CB -0.399 67.912 68.868 -0.929 0.000 0.866 352 T HN 0.576 nan 8.240 nan 0.000 0.444 353 E N 1.741 121.950 120.200 0.015 0.000 2.038 353 E HA -0.168 4.182 4.350 0.000 0.000 0.195 353 E C 2.534 179.218 176.600 0.141 0.000 1.000 353 E CA 1.211 57.671 56.400 0.099 0.000 0.803 353 E CB -0.528 29.242 29.700 0.117 0.000 0.750 353 E HN 0.605 nan 8.360 nan 0.000 0.448 354 A N 1.041 123.950 122.820 0.148 0.000 1.948 354 A HA -0.195 4.125 4.320 0.000 0.000 0.220 354 A C 2.236 179.997 177.584 0.295 0.000 1.177 354 A CA 1.374 53.512 52.037 0.168 0.000 0.636 354 A CB -0.702 18.289 19.000 -0.016 0.000 0.815 354 A HN 0.342 nan 8.150 nan 0.000 0.449 355 L N -0.530 120.876 121.223 0.306 0.000 2.027 355 L HA -0.176 4.164 4.340 0.000 0.000 0.206 355 L C 2.456 179.466 176.870 0.232 0.000 1.074 355 L CA 0.807 55.832 54.840 0.308 0.000 0.745 355 L CB -0.465 41.605 42.059 0.017 0.000 0.898 355 L HN 0.315 nan 8.230 nan 0.000 0.433 356 I N -0.036 120.635 120.570 0.169 0.000 2.127 356 I HA -0.289 3.881 4.170 0.000 0.000 0.241 356 I C 2.697 178.948 176.117 0.224 0.000 1.075 356 I CA 1.548 62.979 61.300 0.219 0.000 1.334 356 I CB -1.221 36.897 38.000 0.197 0.000 1.040 356 I HN 0.275 nan 8.210 nan 0.000 0.405 357 R N -0.066 120.558 120.500 0.207 0.000 2.096 357 R HA -0.173 4.167 4.340 0.000 0.000 0.240 357 R C 2.289 178.711 176.300 0.203 0.000 1.139 357 R CA 2.203 58.423 56.100 0.200 0.000 0.952 357 R CB -0.584 29.835 30.300 0.199 0.000 0.854 357 R HN 0.378 nan 8.270 nan 0.000 0.436 358 T N -0.406 114.299 114.554 0.252 0.000 2.851 358 T HA -0.081 4.269 4.350 0.000 0.000 0.262 358 T C 1.925 176.766 174.700 0.234 0.000 1.043 358 T CA 1.041 63.289 62.100 0.247 0.000 1.140 358 T CB -0.059 69.052 68.868 0.404 0.000 0.872 358 T HN 0.355 nan 8.240 nan 0.000 0.446 359 C N 0.231 119.715 119.300 0.307 0.000 2.512 359 C HA 0.322 4.782 4.460 0.000 0.000 0.276 359 C C 2.166 177.317 174.990 0.268 0.000 1.368 359 C CA 0.079 59.292 59.018 0.326 0.000 1.755 359 C CB -0.694 27.373 27.740 0.547 0.000 2.008 359 C HN 0.368 nan 8.230 nan 0.000 0.511 360 L N -1.017 120.356 121.223 0.249 0.000 2.730 360 L HA 0.340 4.681 4.340 0.000 0.000 0.236 360 L C 1.431 178.382 176.870 0.135 0.000 1.061 360 L CA 1.240 56.195 54.840 0.192 0.000 0.898 360 L CB -0.218 41.971 42.059 0.216 0.000 1.270 360 L HN 0.151 nan 8.230 nan 0.000 0.500 361 L N -0.593 120.714 121.223 0.140 0.000 2.741 361 L HA 0.241 4.581 4.340 0.000 0.000 0.237 361 L C 0.022 176.959 176.870 0.111 0.000 1.178 361 L CA -0.135 54.776 54.840 0.119 0.000 0.973 361 L CB -0.643 41.498 42.059 0.137 0.000 1.255 361 L HN 0.297 nan 8.230 nan 0.000 0.498 362 N N 0.980 119.746 118.700 0.111 0.000 2.693 362 N HA -0.221 4.519 4.740 0.000 0.000 0.250 362 N C -0.233 175.333 175.510 0.092 0.000 1.033 362 N CA 0.473 53.576 53.050 0.088 0.000 0.747 362 N CB -0.879 37.641 38.487 0.055 0.000 0.964 362 N HN 0.569 nan 8.380 nan 0.000 0.540 363 E N 0.189 120.476 120.200 0.144 0.000 2.390 363 E HA 0.281 4.631 4.350 0.000 0.000 0.261 363 E C 0.723 177.411 176.600 0.148 0.000 1.076 363 E CA 0.419 56.966 56.400 0.245 0.000 0.905 363 E CB 0.751 30.654 29.700 0.339 0.000 0.984 363 E HN 0.371 nan 8.360 nan 0.000 0.427 364 T N -1.736 112.937 114.554 0.198 0.000 2.696 364 T HA 0.749 5.099 4.350 0.000 0.000 0.291 364 T C 0.293 174.970 174.700 -0.039 0.000 1.095 364 T CA -0.450 61.671 62.100 0.035 0.000 1.026 364 T CB 1.748 70.644 68.868 0.047 0.000 1.390 364 T HN 0.839 nan 8.240 nan 0.000 0.513 365 G N 0.104 108.858 108.800 -0.077 0.000 2.549 365 G HA2 0.029 3.989 3.960 0.000 0.000 0.404 365 G HA3 0.029 3.989 3.960 0.000 0.000 0.404 365 G C -0.793 174.040 174.900 -0.111 0.000 1.292 365 G CA 0.036 45.068 45.100 -0.115 0.000 0.935 365 G HN 0.752 nan 8.290 nan 0.000 0.512 366 D N 0.706 121.066 120.400 -0.067 0.000 2.395 366 D HA 0.317 4.957 4.640 0.000 0.000 0.213 366 D C 0.658 177.027 176.300 0.114 0.000 1.110 366 D CA 0.779 54.811 54.000 0.053 0.000 0.835 366 D CB 0.964 41.787 40.800 0.040 0.000 0.965 366 D HN 0.528 nan 8.370 nan 0.000 0.505 367 E N 0.574 120.772 120.200 -0.005 0.000 2.372 367 E HA 0.274 4.624 4.350 0.000 0.000 0.279 367 E C -2.576 173.995 176.600 -0.048 0.000 0.946 367 E CA -1.916 54.513 56.400 0.047 0.000 0.769 367 E CB 2.570 32.252 29.700 -0.029 0.000 1.230 367 E HN -0.208 nan 8.360 nan 0.000 0.442 368 P HA 0.056 nan 4.420 nan 0.000 0.267 368 P C -0.681 176.650 177.300 0.053 0.000 1.209 368 P CA 0.146 63.321 63.100 0.126 0.000 0.763 368 P CB 0.099 31.932 31.700 0.223 0.000 0.816 369 F N 1.757 121.752 119.950 0.075 0.000 2.602 369 F HA 0.028 4.555 4.527 0.000 0.000 0.367 369 F C 1.683 177.479 175.800 -0.006 0.000 1.126 369 F CA 0.790 58.760 58.000 -0.050 0.000 1.321 369 F CB 0.283 39.151 39.000 -0.220 0.000 1.094 369 F HN 0.303 nan 8.300 nan 0.000 0.594 370 Q N 1.835 121.705 119.800 0.115 0.000 2.205 370 Q HA 0.472 4.812 4.340 0.000 0.000 0.249 370 Q C -1.125 174.861 176.000 -0.023 0.000 0.948 370 Q CA -0.474 55.415 55.803 0.143 0.000 0.895 370 Q CB 1.695 30.498 28.738 0.108 0.000 1.249 370 Q HN 0.601 nan 8.270 nan 0.000 0.458 371 Y N -0.937 119.417 120.300 0.091 0.000 3.320 371 Y HA 0.464 5.014 4.550 0.000 0.000 0.276 371 Y C -0.288 175.637 175.900 0.043 0.000 2.015 371 Y CA -0.941 57.196 58.100 0.062 0.000 0.982 371 Y CB 0.842 39.333 38.460 0.051 0.000 1.555 371 Y HN 0.287 nan 8.280 nan 0.000 0.545 372 K N 0.000 120.550 120.400 0.249 0.000 2.780 372 K HA 0.000 4.320 4.320 0.000 0.000 0.191 372 K CA 0.000 56.365 56.287 0.129 0.000 0.838 372 K CB 0.000 32.557 32.500 0.096 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543