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 3b7k_1_A DATA FIRST_RESID 5 DATA SEQUENCE SMGEVVMSQA IQPAHATARG ELSAGQLLKW IDTTACLAAE KHAGVSCVTA DATA SEQUENCE SVDDIQFEET ARVGQVITIK AKVTRAFSTS MEISIKVMVQ DMLTGIEKLV DATA SEQUENCE SVAFSTFVAK PVGKXXIHLK PVTLLTEQDH VEHNLAAERR KVRLQHEDTX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXRGTSVQ SIELVLPPHA NHHGNTFGGQ DATA SEQUENCE IMAWMETVAT ISASRLCWAH PFLKSVDMFK FRGPSTVGDR LVFTAIVNNT DATA SEQUENCE FQTCVEVGVR VEAFDCQEWA EGRGRHINSA FLIYNAADDK ENLI 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.594 174.600 -0.010 0.000 1.055 5 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 5 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 6 M N 1.477 121.070 119.600 -0.010 0.000 2.876 6 M HA 0.431 4.908 4.480 -0.006 0.000 0.367 6 M C 1.054 177.350 176.300 -0.006 0.000 1.242 6 M CA 0.473 55.768 55.300 -0.008 0.000 0.889 6 M CB -0.453 32.142 32.600 -0.009 0.000 1.353 6 M HN 0.380 nan 8.290 nan 0.000 0.511 7 G N 1.715 110.513 108.800 -0.004 0.000 2.296 7 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.282 7 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.282 7 G C -0.084 174.809 174.900 -0.011 0.000 1.014 7 G CA 0.626 45.727 45.100 0.001 0.000 0.812 7 G HN 0.647 nan 8.290 nan 0.000 0.508 8 E N -0.211 119.978 120.200 -0.018 0.000 2.109 8 E HA 0.477 4.823 4.350 -0.006 0.000 0.278 8 E C 0.111 176.691 176.600 -0.033 0.000 0.954 8 E CA -0.749 55.636 56.400 -0.026 0.000 0.779 8 E CB 1.195 30.881 29.700 -0.024 0.000 1.093 8 E HN 0.075 nan 8.360 nan 0.000 0.401 9 V N 4.823 124.712 119.914 -0.041 0.000 2.465 9 V HA 0.227 4.343 4.120 -0.006 0.000 0.279 9 V C -0.135 175.926 176.094 -0.056 0.000 1.045 9 V CA -0.555 61.715 62.300 -0.050 0.000 0.938 9 V CB 1.478 33.265 31.823 -0.060 0.000 0.986 9 V HN 0.438 nan 8.190 nan 0.000 0.467 10 V N 6.252 126.129 119.914 -0.061 0.000 2.444 10 V HA 0.475 4.591 4.120 -0.006 0.000 0.294 10 V C -0.087 175.951 176.094 -0.092 0.000 1.022 10 V CA -0.393 61.865 62.300 -0.070 0.000 0.850 10 V CB 1.576 33.361 31.823 -0.062 0.000 0.992 10 V HN 0.877 nan 8.190 nan 0.000 0.426 11 M N 3.001 122.533 119.600 -0.113 0.000 2.598 11 M HA 0.655 5.131 4.480 -0.006 0.000 0.317 11 M C -0.568 175.618 176.300 -0.190 0.000 1.201 11 M CA -0.103 55.096 55.300 -0.168 0.000 0.971 11 M CB 2.082 34.557 32.600 -0.209 0.000 1.657 11 M HN 0.641 nan 8.290 nan 0.000 0.470 12 S N 2.863 118.419 115.700 -0.240 0.000 2.736 12 S HA 0.419 4.885 4.470 -0.006 0.000 0.285 12 S C -1.483 172.913 174.600 -0.339 0.000 1.163 12 S CA -0.795 57.263 58.200 -0.238 0.000 1.025 12 S CB 1.599 64.705 63.200 -0.156 0.000 1.030 12 S HN 0.597 nan 8.310 nan 0.000 0.486 13 Q N 1.819 121.359 119.800 -0.432 0.000 2.330 13 Q HA 0.601 4.937 4.340 -0.006 0.000 0.269 13 Q C -0.652 175.168 176.000 -0.300 0.000 1.022 13 Q CA -0.543 54.924 55.803 -0.560 0.000 0.796 13 Q CB 2.122 30.070 28.738 -1.315 0.000 1.271 13 Q HN 0.762 nan 8.270 nan 0.000 0.450 14 A N 3.390 126.110 122.820 -0.166 0.000 2.331 14 A HA 0.525 4.841 4.320 -0.006 0.000 0.283 14 A C -0.046 177.579 177.584 0.068 0.000 1.142 14 A CA -0.455 51.560 52.037 -0.037 0.000 0.812 14 A CB 0.133 19.131 19.000 -0.003 0.000 1.074 14 A HN 0.733 nan 8.150 nan 0.000 0.497 15 I N 3.677 124.322 120.570 0.125 0.000 2.269 15 I HA 0.086 4.252 4.170 -0.006 0.000 0.293 15 I C 0.109 176.408 176.117 0.304 0.000 1.106 15 I CA -0.184 61.287 61.300 0.286 0.000 1.248 15 I CB 0.456 38.572 38.000 0.194 0.000 1.444 15 I HN 0.595 nan 8.210 nan 0.000 0.497 16 Q N 7.295 127.352 119.800 0.428 0.000 2.382 16 Q HA 0.229 4.565 4.340 -0.006 0.000 0.229 16 Q C -1.597 174.428 176.000 0.041 0.000 1.006 16 Q CA -2.165 53.714 55.803 0.126 0.000 0.916 16 Q CB -0.102 28.631 28.738 -0.008 0.000 1.235 16 Q HN 0.237 nan 8.270 nan 0.000 0.512 17 P HA -0.211 nan 4.420 nan 0.000 0.219 17 P C 0.749 177.996 177.300 -0.088 0.000 1.144 17 P CA 2.070 65.151 63.100 -0.031 0.000 0.806 17 P CB 0.105 31.788 31.700 -0.028 0.000 0.771 18 A N -0.761 121.938 122.820 -0.202 0.000 1.933 18 A HA -0.208 4.108 4.320 -0.006 0.000 0.218 18 A C 1.555 178.982 177.584 -0.260 0.000 1.175 18 A CA 1.526 53.396 52.037 -0.278 0.000 0.628 18 A CB -1.608 17.151 19.000 -0.402 0.000 0.814 18 A HN 0.346 nan 8.150 nan 0.000 0.444 19 H N -0.807 118.270 119.070 0.012 0.000 2.539 19 H HA 0.567 5.120 4.556 -0.006 0.000 0.269 19 H C 0.863 176.159 175.328 -0.054 0.000 0.980 19 H CA -0.030 55.994 56.048 -0.041 0.000 1.152 19 H CB 0.006 29.780 29.762 0.021 0.000 1.407 19 H HN 0.532 nan 8.280 nan 0.000 0.564 20 A N 0.451 123.291 122.820 0.033 0.000 2.264 20 A HA 0.491 4.807 4.320 -0.006 0.000 0.304 20 A C 0.495 178.063 177.584 -0.027 0.000 1.100 20 A CA -0.332 51.712 52.037 0.011 0.000 0.839 20 A CB 0.879 19.883 19.000 0.007 0.000 1.121 20 A HN 0.270 nan 8.150 nan 0.000 0.496 21 T N -0.908 113.623 114.554 -0.039 0.000 2.919 21 T HA 0.505 4.851 4.350 -0.006 0.000 0.282 21 T C 1.315 175.954 174.700 -0.101 0.000 1.020 21 T CA 0.262 62.319 62.100 -0.070 0.000 0.994 21 T CB 1.172 70.002 68.868 -0.063 0.000 1.180 21 T HN 1.205 nan 8.240 nan 0.000 0.566 22 A N 0.813 123.522 122.820 -0.186 0.000 2.234 22 A HA -0.004 4.312 4.320 -0.006 0.000 0.216 22 A C 1.906 179.382 177.584 -0.180 0.000 1.167 22 A CA 1.238 53.122 52.037 -0.254 0.000 0.698 22 A CB -0.450 18.217 19.000 -0.555 0.000 0.779 22 A HN 0.753 nan 8.150 nan 0.000 0.475 23 R N -1.914 118.519 120.500 -0.112 0.000 2.397 23 R HA 0.265 4.602 4.340 -0.006 0.000 0.241 23 R C 1.293 177.583 176.300 -0.017 0.000 0.914 23 R CA 0.472 56.556 56.100 -0.025 0.000 1.071 23 R CB 0.178 30.485 30.300 0.011 0.000 1.116 23 R HN 0.570 nan 8.270 nan 0.000 0.524 24 G N 1.665 110.449 108.800 -0.026 0.000 2.175 24 G HA2 -0.333 3.623 3.960 -0.006 0.000 0.265 24 G HA3 -0.333 3.623 3.960 -0.006 0.000 0.265 24 G C -0.162 174.731 174.900 -0.011 0.000 0.979 24 G CA 0.446 45.538 45.100 -0.013 0.000 0.663 24 G HN 0.403 nan 8.290 nan 0.000 0.533 25 E N -0.800 119.386 120.200 -0.023 0.000 2.318 25 E HA 0.575 4.922 4.350 -0.006 0.000 0.265 25 E C 0.431 177.025 176.600 -0.011 0.000 1.069 25 E CA -1.054 55.329 56.400 -0.028 0.000 0.893 25 E CB 1.308 30.973 29.700 -0.058 0.000 1.076 25 E HN 0.284 nan 8.360 nan 0.000 0.414 26 L N 1.681 122.902 121.223 -0.002 0.000 2.462 26 L HA 0.035 4.371 4.340 -0.006 0.000 0.272 26 L C 0.111 176.952 176.870 -0.048 0.000 1.166 26 L CA 0.452 55.294 54.840 0.005 0.000 0.880 26 L CB 0.786 42.864 42.059 0.032 0.000 1.142 26 L HN 0.426 nan 8.230 nan 0.000 0.473 27 S N 4.022 119.684 115.700 -0.063 0.000 2.596 27 S HA 0.187 4.653 4.470 -0.006 0.000 0.298 27 S C 1.511 176.022 174.600 -0.149 0.000 1.255 27 S CA 0.093 58.237 58.200 -0.094 0.000 1.083 27 S CB 0.413 63.550 63.200 -0.105 0.000 0.837 27 S HN 1.003 nan 8.310 nan 0.000 0.499 28 A N 5.654 128.386 122.820 -0.148 0.000 1.940 28 A HA 0.045 4.361 4.320 -0.006 0.000 0.219 28 A C 2.254 179.721 177.584 -0.195 0.000 1.176 28 A CA 1.857 53.740 52.037 -0.257 0.000 0.631 28 A CB -1.545 17.283 19.000 -0.286 0.000 0.814 28 A HN 1.083 nan 8.150 nan 0.000 0.446 29 G N -0.837 107.886 108.800 -0.130 0.000 2.440 29 G HA2 -0.321 3.635 3.960 -0.006 0.000 0.218 29 G HA3 -0.321 3.635 3.960 -0.006 0.000 0.218 29 G C 1.612 176.392 174.900 -0.200 0.000 1.154 29 G CA 1.416 46.446 45.100 -0.117 0.000 0.767 29 G HN 0.572 nan 8.290 nan 0.000 0.552 30 Q N -0.045 119.577 119.800 -0.297 0.000 2.124 30 Q HA 0.075 4.411 4.340 -0.006 0.000 0.202 30 Q C 2.395 178.045 176.000 -0.583 0.000 0.977 30 Q CA 0.978 56.446 55.803 -0.558 0.000 0.850 30 Q CB -0.464 27.859 28.738 -0.691 0.000 0.901 30 Q HN 0.486 nan 8.270 nan 0.000 0.429 31 L N -0.488 120.559 121.223 -0.293 0.000 2.017 31 L HA -0.168 4.168 4.340 -0.006 0.000 0.208 31 L C 2.146 179.061 176.870 0.076 0.000 1.073 31 L CA 1.172 55.999 54.840 -0.021 0.000 0.745 31 L CB -0.296 41.793 42.059 0.050 0.000 0.894 31 L HN 0.367 nan 8.230 nan 0.000 0.432 32 L N -0.031 121.223 121.223 0.051 0.000 2.043 32 L HA -0.327 4.009 4.340 -0.006 0.000 0.212 32 L C 2.670 179.585 176.870 0.076 0.000 1.075 32 L CA 1.708 56.623 54.840 0.125 0.000 0.752 32 L CB -0.482 41.651 42.059 0.124 0.000 0.891 32 L HN 0.305 nan 8.230 nan 0.000 0.432 33 K N -0.824 119.544 120.400 -0.054 0.000 2.057 33 K HA -0.202 4.115 4.320 -0.006 0.000 0.206 33 K C 2.119 178.734 176.600 0.025 0.000 1.050 33 K CA 1.309 57.543 56.287 -0.088 0.000 0.935 33 K CB -0.147 32.204 32.500 -0.250 0.000 0.715 33 K HN 0.213 nan 8.250 nan 0.000 0.439 34 W N 1.232 122.510 121.300 -0.037 0.000 2.381 34 W HA -0.071 4.587 4.660 -0.003 0.000 0.301 34 W C 1.889 178.395 176.519 -0.023 0.000 1.205 34 W CA 0.561 57.875 57.345 -0.052 0.000 1.285 34 W CB -0.734 28.688 29.460 -0.063 0.000 1.133 34 W HN 0.090 nan 8.180 nan 0.000 0.521 35 I N 0.191 120.906 120.570 0.243 0.000 2.208 35 I HA -0.322 3.844 4.170 -0.006 0.000 0.245 35 I C 2.148 178.359 176.117 0.156 0.000 1.097 35 I CA 2.126 63.527 61.300 0.170 0.000 1.363 35 I CB -0.560 37.542 38.000 0.170 0.000 1.051 35 I HN -0.121 nan 8.210 nan 0.000 0.413 36 D N -0.014 120.490 120.400 0.173 0.000 2.149 36 D HA -0.147 4.489 4.640 -0.006 0.000 0.201 36 D C 2.051 178.453 176.300 0.169 0.000 0.972 36 D CA 1.403 55.542 54.000 0.233 0.000 0.835 36 D CB 0.156 41.084 40.800 0.215 0.000 0.966 36 D HN 0.139 nan 8.370 nan 0.000 0.476 37 T N -0.936 113.651 114.554 0.054 0.000 2.652 37 T HA -0.155 4.191 4.350 -0.006 0.000 0.267 37 T C 1.899 176.567 174.700 -0.054 0.000 1.039 37 T CA 2.048 64.118 62.100 -0.049 0.000 1.153 37 T CB -0.754 68.079 68.868 -0.058 0.000 0.863 37 T HN 0.198 nan 8.240 nan 0.000 0.428 38 T N 2.004 116.547 114.554 -0.020 0.000 2.746 38 T HA -0.000 4.346 4.350 -0.006 0.000 0.267 38 T C 2.395 177.040 174.700 -0.091 0.000 1.039 38 T CA 1.120 63.188 62.100 -0.054 0.000 1.142 38 T CB -0.554 68.294 68.868 -0.034 0.000 0.866 38 T HN 0.426 nan 8.240 nan 0.000 0.444 39 A N 0.452 123.229 122.820 -0.070 0.000 1.933 39 A HA -0.125 4.192 4.320 -0.006 0.000 0.218 39 A C 2.716 179.984 177.584 -0.527 0.000 1.175 39 A CA 1.544 53.494 52.037 -0.145 0.000 0.628 39 A CB -1.400 17.653 19.000 0.089 0.000 0.814 39 A HN 0.633 nan 8.150 nan 0.000 0.444 40 C N -0.466 118.449 119.300 -0.642 0.000 2.453 40 C HA -0.008 4.448 4.460 -0.006 0.000 0.277 40 C C 2.619 177.354 174.990 -0.424 0.000 1.262 40 C CA 1.108 59.583 59.018 -0.906 0.000 1.718 40 C CB -1.566 25.999 27.740 -0.292 0.000 2.031 40 C HN 0.588 nan 8.230 nan 0.000 0.480 41 L N 1.218 122.300 121.223 -0.234 0.000 2.079 41 L HA -0.115 4.221 4.340 -0.006 0.000 0.210 41 L C 3.011 179.801 176.870 -0.133 0.000 1.081 41 L CA 1.628 56.386 54.840 -0.137 0.000 0.752 41 L CB -0.813 41.187 42.059 -0.098 0.000 0.896 41 L HN 0.469 nan 8.230 nan 0.000 0.433 42 A N 0.167 122.888 122.820 -0.165 0.000 1.883 42 A HA -0.212 4.104 4.320 -0.006 0.000 0.217 42 A C 2.556 180.076 177.584 -0.107 0.000 1.186 42 A CA 1.937 53.903 52.037 -0.119 0.000 0.624 42 A CB -0.785 18.146 19.000 -0.115 0.000 0.822 42 A HN 0.405 nan 8.150 nan 0.000 0.444 43 A N -0.382 122.316 122.820 -0.203 0.000 1.877 43 A HA -0.181 4.135 4.320 -0.006 0.000 0.216 43 A C 1.890 179.460 177.584 -0.023 0.000 1.186 43 A CA 1.706 53.669 52.037 -0.123 0.000 0.620 43 A CB -0.595 18.260 19.000 -0.241 0.000 0.822 43 A HN 0.622 nan 8.150 nan 0.000 0.443 44 E N -0.757 119.403 120.200 -0.066 0.000 2.338 44 E HA -0.143 4.203 4.350 -0.006 0.000 0.197 44 E C 1.917 178.523 176.600 0.010 0.000 1.007 44 E CA 0.907 57.304 56.400 -0.006 0.000 0.849 44 E CB -0.030 29.663 29.700 -0.011 0.000 0.774 44 E HN 0.634 nan 8.360 nan 0.000 0.506 45 K N -0.313 120.091 120.400 0.005 0.000 2.116 45 K HA -0.158 4.158 4.320 -0.006 0.000 0.203 45 K C 1.951 178.575 176.600 0.039 0.000 1.052 45 K CA 1.023 57.318 56.287 0.014 0.000 0.952 45 K CB 0.031 32.535 32.500 0.006 0.000 0.729 45 K HN 0.114 nan 8.250 nan 0.000 0.446 46 H N -0.559 118.497 119.070 -0.024 0.000 2.403 46 H HA 0.096 4.648 4.556 -0.007 0.000 0.298 46 H C 1.497 176.828 175.328 0.004 0.000 1.059 46 H CA 1.637 57.678 56.048 -0.012 0.000 1.363 46 H CB 0.244 29.997 29.762 -0.016 0.000 1.410 46 H HN 0.282 nan 8.280 nan 0.000 0.528 47 A N -1.201 121.669 122.820 0.083 0.000 1.911 47 A HA 0.305 4.622 4.320 -0.006 0.000 0.212 47 A C 2.234 179.829 177.584 0.019 0.000 1.189 47 A CA 1.112 53.185 52.037 0.059 0.000 0.639 47 A CB -0.572 18.490 19.000 0.103 0.000 0.839 47 A HN 0.678 nan 8.150 nan 0.000 0.449 48 G N -1.741 107.072 108.800 0.021 0.000 2.241 48 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.244 48 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.244 48 G C 0.533 175.463 174.900 0.050 0.000 0.998 48 G CA 0.864 45.978 45.100 0.022 0.000 0.621 48 G HN 1.807 nan 8.290 nan 0.000 0.519 49 V N -1.968 117.985 119.914 0.066 0.000 3.103 49 V HA 0.910 5.026 4.120 -0.006 0.000 0.318 49 V C 0.701 176.854 176.094 0.098 0.000 1.114 49 V CA -0.194 62.164 62.300 0.096 0.000 1.020 49 V CB 1.510 33.389 31.823 0.093 0.000 1.085 49 V HN 0.551 nan 8.190 nan 0.000 0.446 50 S N 0.382 116.151 115.700 0.116 0.000 2.560 50 S HA 0.351 4.817 4.470 -0.006 0.000 0.284 50 S C -0.168 174.499 174.600 0.110 0.000 1.327 50 S CA -0.077 58.167 58.200 0.073 0.000 1.055 50 S CB -0.058 63.117 63.200 -0.043 0.000 0.868 50 S HN 0.924 nan 8.310 nan 0.000 0.506 51 C N 3.264 122.644 119.300 0.134 0.000 2.563 51 C HA 0.757 5.214 4.460 -0.006 0.000 0.314 51 C C 0.092 175.279 174.990 0.328 0.000 1.199 51 C CA -0.926 58.224 59.018 0.220 0.000 1.564 51 C CB 0.762 28.635 27.740 0.221 0.000 2.173 51 C HN 0.738 nan 8.230 nan 0.000 0.485 52 V N 0.316 120.407 119.914 0.295 0.000 2.628 52 V HA 0.662 4.778 4.120 -0.006 0.000 0.306 52 V C 0.020 176.081 176.094 -0.054 0.000 1.045 52 V CA -0.288 62.109 62.300 0.162 0.000 0.905 52 V CB 1.304 33.142 31.823 0.025 0.000 0.997 52 V HN 0.857 nan 8.190 nan 0.000 0.436 53 T N 3.628 117.973 114.554 -0.347 0.000 2.829 53 T HA 0.418 4.764 4.350 -0.006 0.000 0.293 53 T C 1.187 175.728 174.700 -0.266 0.000 0.970 53 T CA 0.523 62.164 62.100 -0.765 0.000 1.168 53 T CB 1.152 69.700 68.868 -0.533 0.000 0.911 53 T HN 1.194 nan 8.240 nan 0.000 0.535 54 A N 3.792 126.463 122.820 -0.249 0.000 1.871 54 A HA 0.403 4.720 4.320 -0.006 0.000 0.211 54 A C 1.263 178.833 177.584 -0.024 0.000 1.207 54 A CA 0.584 52.592 52.037 -0.049 0.000 0.620 54 A CB 0.047 19.016 19.000 -0.053 0.000 0.860 54 A HN 0.917 nan 8.150 nan 0.000 0.450 55 S N -2.315 113.293 115.700 -0.152 0.000 2.588 55 S HA 0.595 5.062 4.470 -0.006 0.000 0.269 55 S C -1.205 173.193 174.600 -0.337 0.000 1.157 55 S CA -0.402 57.611 58.200 -0.311 0.000 0.824 55 S CB 1.309 64.376 63.200 -0.222 0.000 1.126 55 S HN 0.647 nan 8.310 nan 0.000 0.464 56 V N 1.401 121.000 119.914 -0.525 0.000 2.715 56 V HA 0.583 4.699 4.120 -0.006 0.000 0.310 56 V C -0.468 175.500 176.094 -0.209 0.000 1.054 56 V CA -0.799 61.313 62.300 -0.314 0.000 0.928 56 V CB 1.619 33.240 31.823 -0.336 0.000 1.007 56 V HN 0.941 nan 8.190 nan 0.000 0.437 57 D N 1.107 121.466 120.400 -0.067 0.000 2.433 57 D HA 0.290 4.926 4.640 -0.006 0.000 0.255 57 D C -0.454 175.837 176.300 -0.015 0.000 1.226 57 D CA -0.269 53.711 54.000 -0.033 0.000 1.015 57 D CB 0.444 41.286 40.800 0.071 0.000 1.091 57 D HN 0.725 nan 8.370 nan 0.000 0.527 58 D N -0.080 120.313 120.400 -0.013 0.000 2.455 58 D HA 0.170 4.806 4.640 -0.006 0.000 0.241 58 D C -0.203 176.078 176.300 -0.033 0.000 1.138 58 D CA 0.173 54.172 54.000 -0.001 0.000 0.877 58 D CB 0.464 41.258 40.800 -0.009 0.000 1.187 58 D HN 0.095 nan 8.370 nan 0.000 0.451 59 I N 1.206 121.741 120.570 -0.058 0.000 2.433 59 I HA 0.321 4.487 4.170 -0.006 0.000 0.292 59 I C -0.186 175.761 176.117 -0.283 0.000 1.001 59 I CA -0.815 60.355 61.300 -0.217 0.000 1.119 59 I CB 1.258 39.096 38.000 -0.269 0.000 1.289 59 I HN 0.385 nan 8.210 nan 0.000 0.438 60 Q N 4.157 123.741 119.800 -0.360 0.000 2.312 60 Q HA 0.595 4.931 4.340 -0.006 0.000 0.263 60 Q C -1.767 173.971 176.000 -0.437 0.000 0.995 60 Q CA -0.322 55.330 55.803 -0.253 0.000 0.853 60 Q CB 2.022 30.699 28.738 -0.102 0.000 1.300 60 Q HN 0.405 nan 8.270 nan 0.000 0.448 61 F N 2.597 122.569 119.950 0.037 0.000 2.375 61 F HA 0.320 4.843 4.527 -0.007 0.000 0.361 61 F C 0.937 176.778 175.800 0.067 0.000 1.117 61 F CA -0.516 57.514 58.000 0.050 0.000 1.037 61 F CB 1.534 40.572 39.000 0.064 0.000 1.192 61 F HN 0.635 nan 8.300 nan 0.000 0.452 62 E N 1.521 121.827 120.200 0.177 0.000 2.122 62 E HA 0.030 4.377 4.350 -0.006 0.000 0.190 62 E C 0.187 176.863 176.600 0.128 0.000 0.977 62 E CA 0.785 57.260 56.400 0.124 0.000 0.820 62 E CB 0.366 30.105 29.700 0.065 0.000 0.770 62 E HN 0.535 nan 8.360 nan 0.000 0.462 63 E N 0.708 120.985 120.200 0.129 0.000 2.369 63 E HA 0.326 4.673 4.350 -0.006 0.000 0.270 63 E C -0.420 176.222 176.600 0.069 0.000 0.909 63 E CA -0.458 55.985 56.400 0.070 0.000 0.775 63 E CB 2.113 31.840 29.700 0.044 0.000 1.270 63 E HN 0.006 nan 8.360 nan 0.000 0.445 64 T N -2.227 112.310 114.554 -0.028 0.000 2.824 64 T HA 0.732 5.079 4.350 -0.006 0.000 0.282 64 T C -0.151 174.520 174.700 -0.047 0.000 0.993 64 T CA -0.912 61.154 62.100 -0.056 0.000 0.967 64 T CB 1.498 70.268 68.868 -0.164 0.000 0.960 64 T HN 0.465 nan 8.240 nan 0.000 0.441 65 A N 3.853 126.668 122.820 -0.008 0.000 2.363 65 A HA 0.619 4.935 4.320 -0.006 0.000 0.270 65 A C 0.530 178.114 177.584 -0.001 0.000 1.121 65 A CA -0.730 51.312 52.037 0.008 0.000 0.800 65 A CB 0.189 19.215 19.000 0.043 0.000 1.052 65 A HN 0.907 nan 8.150 nan 0.000 0.493 66 R N 1.116 121.615 120.500 -0.002 0.000 2.532 66 R HA 0.436 4.772 4.340 -0.006 0.000 0.272 66 R C -0.418 175.898 176.300 0.026 0.000 1.032 66 R CA -0.743 55.357 56.100 0.001 0.000 1.089 66 R CB 1.093 31.387 30.300 -0.010 0.000 1.098 66 R HN 0.527 nan 8.270 nan 0.000 0.526 67 V N 1.925 121.859 119.914 0.032 0.000 2.644 67 V HA 0.053 4.170 4.120 -0.006 0.000 0.305 67 V C 1.366 177.483 176.094 0.038 0.000 1.053 67 V CA 2.068 64.398 62.300 0.050 0.000 1.186 67 V CB 0.735 32.582 31.823 0.040 0.000 0.895 67 V HN 1.134 nan 8.190 nan 0.000 0.490 68 G N 3.462 112.291 108.800 0.047 0.000 2.176 68 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.232 68 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.232 68 G C 0.035 174.949 174.900 0.023 0.000 0.986 68 G CA 0.104 45.222 45.100 0.031 0.000 0.643 68 G HN 0.660 nan 8.290 nan 0.000 0.522 69 Q N -0.300 119.517 119.800 0.027 0.000 2.226 69 Q HA 0.679 5.015 4.340 -0.006 0.000 0.256 69 Q C -0.412 175.595 176.000 0.011 0.000 0.962 69 Q CA -0.852 54.961 55.803 0.016 0.000 0.887 69 Q CB 2.864 31.611 28.738 0.015 0.000 1.282 69 Q HN 0.143 nan 8.270 nan 0.000 0.449 70 V N 2.603 122.512 119.914 -0.008 0.000 2.483 70 V HA 0.442 4.558 4.120 -0.006 0.000 0.295 70 V C -0.305 175.766 176.094 -0.038 0.000 1.035 70 V CA -0.553 61.726 62.300 -0.035 0.000 0.896 70 V CB 1.458 33.255 31.823 -0.044 0.000 0.986 70 V HN 0.633 nan 8.190 nan 0.000 0.447 71 I N 3.307 123.836 120.570 -0.069 0.000 2.441 71 I HA 0.469 4.635 4.170 -0.006 0.000 0.295 71 I C -0.226 175.833 176.117 -0.098 0.000 0.994 71 I CA -0.082 61.187 61.300 -0.053 0.000 1.144 71 I CB 2.227 40.224 38.000 -0.006 0.000 1.314 71 I HN 0.595 nan 8.210 nan 0.000 0.445 72 T N 7.083 121.599 114.554 -0.063 0.000 2.864 72 T HA 0.534 4.880 4.350 -0.006 0.000 0.310 72 T C -0.257 174.410 174.700 -0.056 0.000 1.040 72 T CA -0.320 61.735 62.100 -0.076 0.000 0.977 72 T CB 0.469 69.300 68.868 -0.062 0.000 0.976 72 T HN 0.212 nan 8.240 nan 0.000 0.459 73 I N 3.077 123.605 120.570 -0.069 0.000 2.353 73 I HA 0.417 4.583 4.170 -0.006 0.000 0.293 73 I C 0.302 176.387 176.117 -0.052 0.000 0.992 73 I CA -0.604 60.670 61.300 -0.042 0.000 1.268 73 I CB 1.120 39.107 38.000 -0.022 0.000 1.387 73 I HN 0.263 nan 8.210 nan 0.000 0.478 74 K N 5.327 125.700 120.400 -0.044 0.000 2.376 74 K HA 0.813 5.130 4.320 -0.006 0.000 0.257 74 K C -1.049 175.526 176.600 -0.043 0.000 0.939 74 K CA -0.549 55.711 56.287 -0.046 0.000 0.809 74 K CB 2.324 34.798 32.500 -0.043 0.000 1.121 74 K HN 0.707 nan 8.250 nan 0.000 0.425 75 A N 2.918 125.712 122.820 -0.042 0.000 2.413 75 A HA 0.742 5.059 4.320 -0.006 0.000 0.307 75 A C -1.255 176.308 177.584 -0.035 0.000 1.087 75 A CA -0.657 51.358 52.037 -0.037 0.000 0.750 75 A CB 1.552 20.528 19.000 -0.040 0.000 1.296 75 A HN 0.620 nan 8.150 nan 0.000 0.423 76 K N 1.220 121.606 120.400 -0.024 0.000 2.542 76 K HA 0.507 4.823 4.320 -0.006 0.000 0.259 76 K C -1.767 174.819 176.600 -0.023 0.000 0.932 76 K CA -0.532 55.742 56.287 -0.023 0.000 0.820 76 K CB 2.172 34.664 32.500 -0.013 0.000 1.345 76 K HN 0.483 nan 8.250 nan 0.000 0.432 77 V N 3.703 123.583 119.914 -0.057 0.000 2.455 77 V HA 0.059 4.175 4.120 -0.006 0.000 0.273 77 V C 1.391 177.418 176.094 -0.111 0.000 1.045 77 V CA 0.096 62.328 62.300 -0.112 0.000 0.976 77 V CB 0.799 32.474 31.823 -0.246 0.000 0.993 77 V HN 1.034 nan 8.190 nan 0.000 0.475 78 T N 2.528 117.031 114.554 -0.084 0.000 2.939 78 T HA 0.126 4.472 4.350 -0.006 0.000 0.254 78 T C 0.789 175.392 174.700 -0.163 0.000 1.041 78 T CA 0.241 62.298 62.100 -0.072 0.000 1.142 78 T CB 0.298 69.162 68.868 -0.006 0.000 0.874 78 T HN 0.509 nan 8.240 nan 0.000 0.452 79 R N 0.217 120.542 120.500 -0.292 0.000 2.566 79 R HA 0.637 4.973 4.340 -0.006 0.000 0.271 79 R C -2.085 173.839 176.300 -0.627 0.000 1.071 79 R CA -0.584 55.220 56.100 -0.493 0.000 0.915 79 R CB 1.752 31.607 30.300 -0.742 0.000 1.228 79 R HN 0.297 nan 8.270 nan 0.000 0.449 80 A N 3.580 126.072 122.820 -0.547 0.000 2.317 80 A HA 0.657 4.973 4.320 -0.006 0.000 0.327 80 A C -1.004 176.320 177.584 -0.432 0.000 1.178 80 A CA -0.537 51.263 52.037 -0.395 0.000 0.817 80 A CB 0.447 19.366 19.000 -0.134 0.000 1.189 80 A HN 0.606 nan 8.150 nan 0.000 0.489 81 F N 0.610 120.572 119.950 0.019 0.000 2.418 81 F HA 0.357 4.881 4.527 -0.005 0.000 0.185 81 F C 2.302 178.133 175.800 0.052 0.000 1.209 81 F CA 0.878 58.890 58.000 0.020 0.000 1.116 81 F CB -0.411 38.590 39.000 0.002 0.000 1.557 81 F HN 0.512 nan 8.300 nan 0.000 0.524 82 S N -1.075 114.804 115.700 0.298 0.000 2.541 82 S HA -0.001 4.466 4.470 -0.006 0.000 0.219 82 S C 1.683 176.407 174.600 0.207 0.000 1.025 82 S CA 1.077 59.404 58.200 0.212 0.000 0.917 82 S CB -0.633 62.668 63.200 0.168 0.000 0.859 82 S HN 0.557 nan 8.310 nan 0.000 0.584 83 T N -0.119 114.542 114.554 0.178 0.000 2.985 83 T HA 0.325 4.671 4.350 -0.006 0.000 0.254 83 T C 0.613 175.415 174.700 0.170 0.000 1.021 83 T CA 0.419 62.610 62.100 0.152 0.000 0.957 83 T CB 0.024 68.957 68.868 0.108 0.000 1.047 83 T HN 0.381 nan 8.240 nan 0.000 0.511 84 S N 0.722 116.550 115.700 0.214 0.000 2.681 84 S HA 0.831 5.297 4.470 -0.006 0.000 0.299 84 S C -0.711 174.070 174.600 0.302 0.000 1.113 84 S CA -0.958 57.389 58.200 0.245 0.000 1.013 84 S CB 1.550 64.872 63.200 0.203 0.000 1.076 84 S HN 0.343 nan 8.310 nan 0.000 0.534 85 M N 1.268 121.024 119.600 0.260 0.000 2.378 85 M HA 0.397 4.873 4.480 -0.006 0.000 0.289 85 M C -0.888 175.524 176.300 0.186 0.000 1.136 85 M CA -0.183 55.203 55.300 0.144 0.000 0.917 85 M CB 2.617 35.262 32.600 0.075 0.000 1.669 85 M HN 0.837 nan 8.290 nan 0.000 0.461 86 E N 2.868 123.129 120.200 0.102 0.000 2.200 86 E HA 0.471 4.817 4.350 -0.006 0.000 0.283 86 E C -1.582 175.081 176.600 0.105 0.000 1.015 86 E CA -0.449 56.030 56.400 0.132 0.000 0.819 86 E CB 0.933 30.685 29.700 0.087 0.000 1.081 86 E HN 0.458 nan 8.360 nan 0.000 0.397 87 I N 3.025 123.710 120.570 0.192 0.000 2.389 87 I HA 0.110 4.276 4.170 -0.006 0.000 0.288 87 I C 0.120 176.369 176.117 0.220 0.000 0.999 87 I CA -0.242 61.154 61.300 0.160 0.000 1.129 87 I CB 1.864 39.948 38.000 0.140 0.000 1.288 87 I HN 0.256 nan 8.210 nan 0.000 0.444 88 S N 6.396 122.197 115.700 0.169 0.000 2.525 88 S HA 0.728 5.194 4.470 -0.006 0.000 0.278 88 S C -0.532 174.029 174.600 -0.065 0.000 1.234 88 S CA -0.282 57.960 58.200 0.070 0.000 1.058 88 S CB 0.209 63.480 63.200 0.117 0.000 0.983 88 S HN 0.364 nan 8.310 nan 0.000 0.495 89 I N 4.508 124.965 120.570 -0.188 0.000 2.439 89 I HA 0.452 4.618 4.170 -0.006 0.000 0.285 89 I C -0.045 175.974 176.117 -0.164 0.000 1.021 89 I CA -0.233 60.992 61.300 -0.125 0.000 1.091 89 I CB 1.842 39.802 38.000 -0.067 0.000 1.242 89 I HN 0.506 nan 8.210 nan 0.000 0.439 90 K N 5.065 125.401 120.400 -0.107 0.000 2.164 90 K HA 0.858 5.174 4.320 -0.006 0.000 0.258 90 K C -1.498 175.070 176.600 -0.053 0.000 0.951 90 K CA -0.650 55.581 56.287 -0.093 0.000 0.844 90 K CB 1.841 34.295 32.500 -0.075 0.000 1.099 90 K HN 0.385 nan 8.250 nan 0.000 0.435 91 V N 5.136 125.025 119.914 -0.040 0.000 2.567 91 V HA 0.378 4.494 4.120 -0.006 0.000 0.298 91 V C -0.518 175.580 176.094 0.006 0.000 1.047 91 V CA -0.868 61.432 62.300 -0.001 0.000 0.880 91 V CB 1.586 33.434 31.823 0.040 0.000 1.009 91 V HN 0.820 nan 8.190 nan 0.000 0.429 92 M N 3.696 123.298 119.600 0.004 0.000 2.821 92 M HA 0.751 5.227 4.480 -0.006 0.000 0.304 92 M C -0.903 175.405 176.300 0.013 0.000 1.233 92 M CA -0.977 54.326 55.300 0.004 0.000 0.851 92 M CB 2.246 34.840 32.600 -0.011 0.000 1.723 92 M HN 0.428 nan 8.290 nan 0.000 0.493 93 V N 1.402 121.322 119.914 0.010 0.000 2.752 93 V HA 0.399 4.515 4.120 -0.006 0.000 0.302 93 V C -1.627 174.468 176.094 0.002 0.000 1.133 93 V CA -0.356 61.950 62.300 0.011 0.000 0.919 93 V CB 2.202 34.040 31.823 0.026 0.000 1.026 93 V HN 0.927 nan 8.190 nan 0.000 0.429 94 Q N 4.232 124.029 119.800 -0.004 0.000 2.327 94 Q HA 0.396 4.733 4.340 -0.006 0.000 0.270 94 Q C -1.083 174.914 176.000 -0.005 0.000 1.022 94 Q CA -0.581 55.218 55.803 -0.007 0.000 0.773 94 Q CB 1.646 30.375 28.738 -0.014 0.000 1.251 94 Q HN 0.894 nan 8.270 nan 0.000 0.457 95 D N 4.101 124.499 120.400 -0.002 0.000 2.371 95 D HA 0.018 4.654 4.640 -0.006 0.000 0.256 95 D C 0.927 177.225 176.300 -0.003 0.000 1.193 95 D CA -0.024 53.975 54.000 -0.001 0.000 0.881 95 D CB 0.811 41.610 40.800 -0.001 0.000 1.143 95 D HN 0.545 nan 8.370 nan 0.000 0.473 96 M N 3.515 123.114 119.600 -0.002 0.000 2.659 96 M HA 0.030 4.506 4.480 -0.006 0.000 0.243 96 M C 0.871 177.169 176.300 -0.003 0.000 1.111 96 M CA 0.584 55.881 55.300 -0.004 0.000 1.070 96 M CB -0.405 32.194 32.600 -0.003 0.000 1.525 96 M HN 0.517 nan 8.290 nan 0.000 0.517 97 L N -1.417 119.806 121.223 -0.001 0.000 2.500 97 L HA 0.082 4.419 4.340 -0.006 0.000 0.219 97 L C 2.053 178.922 176.870 -0.001 0.000 1.057 97 L CA 0.871 55.711 54.840 -0.001 0.000 0.854 97 L CB -0.298 41.761 42.059 0.001 0.000 1.078 97 L HN 0.123 nan 8.230 nan 0.000 0.480 98 T N -1.483 113.071 114.554 -0.001 0.000 3.044 98 T HA 0.247 4.593 4.350 -0.006 0.000 0.255 98 T C 1.569 176.267 174.700 -0.002 0.000 1.073 98 T CA 0.781 62.881 62.100 -0.001 0.000 1.125 98 T CB 0.339 69.207 68.868 -0.000 0.000 0.908 98 T HN 0.410 nan 8.240 nan 0.000 0.480 99 G N 1.541 110.339 108.800 -0.003 0.000 2.241 99 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.244 99 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.244 99 G C 0.273 175.170 174.900 -0.004 0.000 0.998 99 G CA 0.046 45.144 45.100 -0.004 0.000 0.621 99 G HN 0.627 nan 8.290 nan 0.000 0.519 100 I N 2.077 122.645 120.570 -0.003 0.000 2.752 100 I HA 0.297 4.463 4.170 -0.006 0.000 0.289 100 I C 0.197 176.313 176.117 -0.002 0.000 1.197 100 I CA 0.212 61.511 61.300 -0.002 0.000 1.432 100 I CB 0.329 38.330 38.000 0.000 0.000 1.359 100 I HN 0.247 nan 8.210 nan 0.000 0.571 101 E N 7.966 128.165 120.200 -0.003 0.000 2.166 101 E HA 0.415 4.762 4.350 -0.006 0.000 0.275 101 E C -1.059 175.542 176.600 0.000 0.000 0.941 101 E CA -0.834 55.564 56.400 -0.003 0.000 0.784 101 E CB 1.694 31.390 29.700 -0.006 0.000 1.115 101 E HN 0.520 nan 8.360 nan 0.000 0.399 102 K N 1.591 121.993 120.400 0.004 0.000 2.340 102 K HA 0.414 4.731 4.320 -0.006 0.000 0.244 102 K C -0.864 175.741 176.600 0.009 0.000 0.973 102 K CA -1.124 55.167 56.287 0.007 0.000 0.828 102 K CB 1.753 34.260 32.500 0.012 0.000 1.226 102 K HN 0.192 nan 8.250 nan 0.000 0.437 103 L N 2.118 123.346 121.223 0.008 0.000 2.331 103 L HA 0.109 4.446 4.340 -0.006 0.000 0.278 103 L C 0.316 177.199 176.870 0.022 0.000 1.106 103 L CA 0.383 55.227 54.840 0.005 0.000 0.824 103 L CB 1.328 43.383 42.059 -0.006 0.000 1.142 103 L HN 0.596 nan 8.230 nan 0.000 0.443 104 V N 2.542 122.474 119.914 0.030 0.000 2.581 104 V HA 0.275 4.391 4.120 -0.006 0.000 0.240 104 V C 0.566 176.679 176.094 0.032 0.000 1.054 104 V CA 0.986 63.331 62.300 0.075 0.000 1.076 104 V CB 0.435 32.334 31.823 0.126 0.000 0.748 104 V HN 0.846 nan 8.190 nan 0.000 0.474 105 S N -0.880 114.798 115.700 -0.037 0.000 2.570 105 S HA 0.504 4.970 4.470 -0.006 0.000 0.286 105 S C -1.371 173.138 174.600 -0.151 0.000 1.143 105 S CA -0.472 57.638 58.200 -0.149 0.000 0.921 105 S CB 1.707 64.730 63.200 -0.295 0.000 1.108 105 S HN -0.036 nan 8.310 nan 0.000 0.456 106 V N 3.354 123.159 119.914 -0.182 0.000 2.472 106 V HA 0.967 5.083 4.120 -0.006 0.000 0.290 106 V C 0.510 176.408 176.094 -0.327 0.000 1.037 106 V CA 0.071 62.225 62.300 -0.243 0.000 0.908 106 V CB 0.987 32.681 31.823 -0.215 0.000 0.985 106 V HN 1.201 nan 8.190 nan 0.000 0.454 107 A N 3.906 126.457 122.820 -0.448 0.000 2.604 107 A HA 0.901 5.217 4.320 -0.006 0.000 0.295 107 A C -1.671 175.577 177.584 -0.559 0.000 1.067 107 A CA -0.434 51.363 52.037 -0.401 0.000 0.683 107 A CB 1.442 20.309 19.000 -0.221 0.000 1.281 107 A HN 0.520 nan 8.150 nan 0.000 0.407 108 F N 0.458 120.393 119.950 -0.025 0.000 2.532 108 F HA 0.838 5.362 4.527 -0.006 0.000 0.321 108 F C 0.686 176.488 175.800 0.004 0.000 1.089 108 F CA -0.314 57.684 58.000 -0.004 0.000 0.926 108 F CB 2.595 41.587 39.000 -0.013 0.000 1.168 108 F HN 0.566 nan 8.300 nan 0.000 0.459 109 S N 0.215 116.069 115.700 0.257 0.000 2.607 109 S HA 0.798 5.264 4.470 -0.006 0.000 0.273 109 S C -1.280 173.437 174.600 0.196 0.000 1.148 109 S CA -0.501 57.800 58.200 0.168 0.000 0.833 109 S CB 1.682 64.996 63.200 0.189 0.000 1.130 109 S HN 0.569 nan 8.310 nan 0.000 0.470 110 T N 2.693 117.282 114.554 0.059 0.000 2.824 110 T HA 0.675 5.021 4.350 -0.006 0.000 0.282 110 T C -1.377 173.277 174.700 -0.077 0.000 0.993 110 T CA -0.192 61.955 62.100 0.078 0.000 0.967 110 T CB 0.589 69.468 68.868 0.019 0.000 0.960 110 T HN 0.386 nan 8.240 nan 0.000 0.441 111 F N 1.067 121.066 119.950 0.081 0.000 2.563 111 F HA 0.680 5.203 4.527 -0.005 0.000 0.316 111 F C -0.310 175.539 175.800 0.083 0.000 1.076 111 F CA -0.996 57.051 58.000 0.078 0.000 0.921 111 F CB 1.972 41.016 39.000 0.073 0.000 1.209 111 F HN 0.208 nan 8.300 nan 0.000 0.462 112 V N 2.594 122.648 119.914 0.233 0.000 2.487 112 V HA 0.640 4.757 4.120 -0.006 0.000 0.298 112 V C -0.259 175.938 176.094 0.173 0.000 1.028 112 V CA -1.019 61.380 62.300 0.166 0.000 0.860 112 V CB 1.567 33.446 31.823 0.093 0.000 0.991 112 V HN 0.889 nan 8.190 nan 0.000 0.427 113 A N 5.845 128.757 122.820 0.153 0.000 2.488 113 A HA 0.400 4.716 4.320 -0.006 0.000 0.249 113 A C 0.197 177.839 177.584 0.097 0.000 1.083 113 A CA 0.038 52.152 52.037 0.127 0.000 0.768 113 A CB 0.107 19.176 19.000 0.115 0.000 1.017 113 A HN 0.637 nan 8.150 nan 0.000 0.496 114 K N 3.469 123.925 120.400 0.093 0.000 2.240 114 K HA 0.347 4.663 4.320 -0.006 0.000 0.271 114 K C -2.595 174.035 176.600 0.049 0.000 1.018 114 K CA -1.885 54.443 56.287 0.069 0.000 0.874 114 K CB 1.316 33.862 32.500 0.077 0.000 1.098 114 K HN 0.475 nan 8.250 nan 0.000 0.458 115 P HA -0.129 nan 4.420 nan 0.000 0.261 115 P C 1.238 178.523 177.300 -0.024 0.000 1.158 115 P CA 0.109 63.207 63.100 -0.005 0.000 0.758 115 P CB 0.286 31.975 31.700 -0.018 0.000 0.763 116 V N 2.336 122.237 119.914 -0.020 0.000 2.255 116 V HA -0.134 3.982 4.120 -0.006 0.000 0.247 116 V C 1.629 177.671 176.094 -0.086 0.000 1.051 116 V CA 2.318 64.594 62.300 -0.040 0.000 1.018 116 V CB -1.839 29.977 31.823 -0.011 0.000 0.641 116 V HN 0.706 nan 8.190 nan 0.000 0.445 117 G N -0.871 107.893 108.800 -0.061 0.000 2.524 117 G HA2 0.426 4.382 3.960 -0.006 0.000 0.172 117 G HA3 0.426 4.382 3.960 -0.006 0.000 0.172 117 G C 0.022 174.893 174.900 -0.048 0.000 1.636 117 G CA 0.251 45.314 45.100 -0.063 0.000 0.732 117 G HN 0.469 nan 8.290 nan 0.000 0.753 122 H N 5.013 124.106 119.070 0.038 0.000 2.488 122 H HA 0.678 5.230 4.556 -0.007 0.000 0.347 122 H C -0.643 174.716 175.328 0.050 0.000 1.174 122 H CA -0.589 55.488 56.048 0.048 0.000 1.307 122 H CB 2.164 31.951 29.762 0.042 0.000 1.517 122 H HN 0.489 nan 8.280 nan 0.000 0.554 123 L N 1.843 123.193 121.223 0.212 0.000 2.322 123 L HA 0.274 4.610 4.340 -0.006 0.000 0.279 123 L C 0.666 177.613 176.870 0.127 0.000 1.036 123 L CA -0.940 53.992 54.840 0.154 0.000 0.807 123 L CB 1.323 43.498 42.059 0.193 0.000 1.226 123 L HN 0.552 nan 8.230 nan 0.000 0.433 124 K N 2.562 123.000 120.400 0.064 0.000 2.276 124 K HA 0.355 4.671 4.320 -0.006 0.000 0.259 124 K C -2.542 174.159 176.600 0.169 0.000 1.001 124 K CA -1.381 54.930 56.287 0.040 0.000 0.927 124 K CB 0.206 32.649 32.500 -0.095 0.000 0.969 124 K HN 0.205 nan 8.250 nan 0.000 0.490 125 P HA 0.010 nan 4.420 nan 0.000 0.278 125 P C -0.298 177.115 177.300 0.188 0.000 1.238 125 P CA -0.586 62.590 63.100 0.127 0.000 0.794 125 P CB 1.113 32.850 31.700 0.061 0.000 0.955 126 V N 2.916 122.913 119.914 0.139 0.000 2.811 126 V HA 0.080 4.196 4.120 -0.006 0.000 0.302 126 V C 0.280 176.396 176.094 0.037 0.000 1.063 126 V CA 0.421 62.794 62.300 0.122 0.000 1.088 126 V CB 0.548 32.319 31.823 -0.086 0.000 0.982 126 V HN 0.638 nan 8.190 nan 0.000 0.485 127 T N 8.146 122.718 114.554 0.030 0.000 2.780 127 T HA 0.496 4.842 4.350 -0.006 0.000 0.294 127 T C -0.339 174.312 174.700 -0.082 0.000 0.949 127 T CA -0.170 61.914 62.100 -0.027 0.000 1.074 127 T CB 0.363 69.227 68.868 -0.007 0.000 0.910 127 T HN 0.448 nan 8.240 nan 0.000 0.501 128 L N 4.286 125.414 121.223 -0.159 0.000 2.298 128 L HA 0.430 4.766 4.340 -0.006 0.000 0.284 128 L C 0.674 177.454 176.870 -0.150 0.000 1.013 128 L CA -0.688 53.990 54.840 -0.270 0.000 0.824 128 L CB 1.325 42.972 42.059 -0.688 0.000 1.221 128 L HN 0.490 nan 8.230 nan 0.000 0.418 129 L N 2.042 123.225 121.223 -0.067 0.000 2.347 129 L HA 0.251 4.587 4.340 -0.006 0.000 0.196 129 L C 1.336 178.243 176.870 0.061 0.000 1.072 129 L CA 1.109 55.955 54.840 0.010 0.000 0.817 129 L CB 0.272 42.333 42.059 0.003 0.000 1.029 129 L HN 0.683 nan 8.230 nan 0.000 0.478 130 T N -1.890 112.691 114.554 0.045 0.000 2.770 130 T HA 0.116 4.462 4.350 -0.006 0.000 0.281 130 T C 1.025 175.809 174.700 0.141 0.000 0.981 130 T CA 0.083 62.226 62.100 0.071 0.000 0.955 130 T CB 0.416 69.306 68.868 0.038 0.000 1.060 130 T HN 0.381 nan 8.240 nan 0.000 0.531 131 E N 0.025 120.287 120.200 0.104 0.000 2.216 131 E HA -0.164 4.182 4.350 -0.006 0.000 0.192 131 E C 1.839 178.501 176.600 0.103 0.000 0.988 131 E CA 0.905 57.372 56.400 0.110 0.000 0.834 131 E CB -0.332 29.400 29.700 0.054 0.000 0.772 131 E HN 0.624 nan 8.360 nan 0.000 0.479 132 Q N 1.037 120.879 119.800 0.071 0.000 2.172 132 Q HA -0.091 4.245 4.340 -0.006 0.000 0.200 132 Q C 1.500 177.534 176.000 0.057 0.000 0.964 132 Q CA 1.746 57.584 55.803 0.059 0.000 0.855 132 Q CB -0.026 28.737 28.738 0.041 0.000 0.918 132 Q HN 0.231 nan 8.270 nan 0.000 0.444 133 D N -0.997 119.423 120.400 0.034 0.000 2.084 133 D HA -0.161 4.476 4.640 -0.006 0.000 0.194 133 D C 1.603 177.883 176.300 -0.033 0.000 0.990 133 D CA 1.434 55.418 54.000 -0.027 0.000 0.826 133 D CB -0.285 40.453 40.800 -0.103 0.000 0.971 133 D HN 0.457 nan 8.370 nan 0.000 0.453 134 H N -0.568 118.514 119.070 0.019 0.000 2.423 134 H HA -0.007 4.544 4.556 -0.007 0.000 0.297 134 H C 2.137 177.502 175.328 0.063 0.000 1.075 134 H CA 0.759 56.816 56.048 0.014 0.000 1.342 134 H CB 0.192 29.943 29.762 -0.019 0.000 1.395 134 H HN -0.046 nan 8.280 nan 0.000 0.530 135 V N 0.429 120.441 119.914 0.163 0.000 2.407 135 V HA -0.143 3.973 4.120 -0.006 0.000 0.245 135 V C 2.061 178.208 176.094 0.088 0.000 1.041 135 V CA 1.435 63.801 62.300 0.110 0.000 1.040 135 V CB -0.112 31.759 31.823 0.079 0.000 0.671 135 V HN 0.419 nan 8.190 nan 0.000 0.455 136 E N -0.483 119.765 120.200 0.080 0.000 2.150 136 E HA -0.202 4.144 4.350 -0.006 0.000 0.193 136 E C 2.124 178.738 176.600 0.024 0.000 0.985 136 E CA 0.938 57.369 56.400 0.052 0.000 0.814 136 E CB -0.507 29.235 29.700 0.070 0.000 0.752 136 E HN 0.681 nan 8.360 nan 0.000 0.466 137 H N 1.490 120.536 119.070 -0.039 0.000 2.353 137 H HA -0.143 4.409 4.556 -0.007 0.000 0.298 137 H C 1.877 177.184 175.328 -0.035 0.000 1.103 137 H CA 1.756 57.764 56.048 -0.067 0.000 1.293 137 H CB 0.096 29.809 29.762 -0.082 0.000 1.372 137 H HN 0.194 nan 8.280 nan 0.000 0.501 138 N N 0.461 119.211 118.700 0.084 0.000 2.250 138 N HA -0.087 4.649 4.740 -0.006 0.000 0.181 138 N C 2.227 177.723 175.510 -0.024 0.000 1.017 138 N CA 0.420 53.494 53.050 0.040 0.000 0.866 138 N CB 0.014 38.557 38.487 0.093 0.000 0.985 138 N HN 0.345 nan 8.380 nan 0.000 0.429 139 L N 0.822 122.026 121.223 -0.031 0.000 2.275 139 L HA -0.047 4.289 4.340 -0.006 0.000 0.215 139 L C 2.581 179.366 176.870 -0.142 0.000 1.119 139 L CA 0.806 55.603 54.840 -0.072 0.000 0.790 139 L CB -0.350 41.675 42.059 -0.058 0.000 0.919 139 L HN 0.216 nan 8.230 nan 0.000 0.443 140 A N -0.014 122.719 122.820 -0.145 0.000 1.929 140 A HA -0.050 4.266 4.320 -0.006 0.000 0.216 140 A C 2.511 180.094 177.584 -0.002 0.000 1.176 140 A CA 1.382 53.338 52.037 -0.136 0.000 0.628 140 A CB -0.416 18.498 19.000 -0.144 0.000 0.816 140 A HN 0.366 nan 8.150 nan 0.000 0.444 141 A N -0.554 122.272 122.820 0.010 0.000 1.968 141 A HA -0.053 4.263 4.320 -0.006 0.000 0.217 141 A C 1.936 179.504 177.584 -0.025 0.000 1.169 141 A CA 1.471 53.540 52.037 0.053 0.000 0.638 141 A CB -0.265 18.765 19.000 0.050 0.000 0.812 141 A HN 0.405 nan 8.150 nan 0.000 0.446 142 E N 0.157 120.329 120.200 -0.046 0.000 2.046 142 E HA -0.094 4.252 4.350 -0.006 0.000 0.190 142 E C 2.187 178.737 176.600 -0.083 0.000 0.982 142 E CA 0.754 57.120 56.400 -0.057 0.000 0.800 142 E CB -0.358 29.312 29.700 -0.050 0.000 0.756 142 E HN 0.574 nan 8.360 nan 0.000 0.449 143 R N 0.508 120.934 120.500 -0.122 0.000 2.120 143 R HA -0.048 4.288 4.340 -0.006 0.000 0.234 143 R C 2.483 178.704 176.300 -0.131 0.000 1.123 143 R CA 0.912 56.916 56.100 -0.160 0.000 0.975 143 R CB -0.169 29.952 30.300 -0.298 0.000 0.866 143 R HN 0.041 nan 8.270 nan 0.000 0.446 144 R N 1.362 121.793 120.500 -0.115 0.000 2.081 144 R HA -0.139 4.198 4.340 -0.006 0.000 0.235 144 R C 1.868 178.086 176.300 -0.137 0.000 1.131 144 R CA 1.560 57.570 56.100 -0.149 0.000 0.960 144 R CB 0.029 30.179 30.300 -0.249 0.000 0.856 144 R HN 0.121 nan 8.270 nan 0.000 0.436 145 K N -0.211 120.124 120.400 -0.107 0.000 2.044 145 K HA -0.147 4.169 4.320 -0.006 0.000 0.210 145 K C 2.035 178.600 176.600 -0.058 0.000 1.049 145 K CA 1.816 58.056 56.287 -0.079 0.000 0.927 145 K CB -0.173 32.292 32.500 -0.057 0.000 0.713 145 K HN 0.048 nan 8.250 nan 0.000 0.443 146 V N 1.318 121.196 119.914 -0.060 0.000 2.287 146 V HA -0.281 3.836 4.120 -0.006 0.000 0.248 146 V C 2.287 178.359 176.094 -0.038 0.000 1.053 146 V CA 1.743 64.015 62.300 -0.046 0.000 1.027 146 V CB -0.526 31.257 31.823 -0.066 0.000 0.646 146 V HN 0.302 nan 8.190 nan 0.000 0.447 147 R N -0.335 120.124 120.500 -0.069 0.000 2.094 147 R HA -0.160 4.176 4.340 -0.006 0.000 0.239 147 R C 2.292 178.587 176.300 -0.008 0.000 1.137 147 R CA 1.777 57.841 56.100 -0.061 0.000 0.943 147 R CB -0.500 29.747 30.300 -0.088 0.000 0.850 147 R HN 0.426 nan 8.270 nan 0.000 0.433 148 L N -0.097 121.104 121.223 -0.037 0.000 2.109 148 L HA -0.136 4.201 4.340 -0.006 0.000 0.207 148 L C 2.543 179.415 176.870 0.004 0.000 1.086 148 L CA 0.917 55.739 54.840 -0.029 0.000 0.760 148 L CB -0.308 41.709 42.059 -0.070 0.000 0.910 148 L HN 0.145 nan 8.230 nan 0.000 0.437 149 Q N -0.377 119.429 119.800 0.010 0.000 2.364 149 Q HA -0.168 4.168 4.340 -0.006 0.000 0.207 149 Q C 1.326 177.361 176.000 0.058 0.000 0.970 149 Q CA 0.876 56.691 55.803 0.020 0.000 0.888 149 Q CB -0.261 28.483 28.738 0.010 0.000 0.951 149 Q HN 0.368 nan 8.270 nan 0.000 0.469 150 H N 1.191 120.245 119.070 -0.028 0.000 3.981 150 H HA 0.002 4.554 4.556 -0.006 0.000 0.208 150 H C -0.583 174.740 175.328 -0.008 0.000 1.611 150 H CA 0.303 56.341 56.048 -0.016 0.000 1.470 150 H CB -0.238 29.515 29.762 -0.014 0.000 1.777 150 H HN 0.315 nan 8.280 nan 0.000 0.727 151 E N 3.168 123.329 120.200 -0.065 0.000 3.896 151 E HA 0.080 4.426 4.350 -0.006 0.000 0.217 151 E C -1.056 175.496 176.600 -0.080 0.000 1.150 151 E CA -0.587 55.783 56.400 -0.051 0.000 1.338 151 E CB 0.151 29.838 29.700 -0.023 0.000 1.242 151 E HN 0.495 nan 8.360 nan 0.000 0.435 152 D N 2.468 122.785 120.400 -0.139 0.000 2.473 152 D HA 0.152 4.788 4.640 -0.006 0.000 0.226 152 D C 0.031 176.291 176.300 -0.066 0.000 1.089 152 D CA -0.044 53.886 54.000 -0.117 0.000 0.883 152 D CB 1.464 42.156 40.800 -0.179 0.000 1.029 152 D HN 0.277 nan 8.370 nan 0.000 0.517 180 G N 0.636 109.430 108.800 -0.010 0.000 4.683 180 G HA2 0.353 4.309 3.960 -0.006 0.000 0.273 180 G HA3 0.353 4.309 3.960 -0.006 0.000 0.273 180 G C 0.351 175.241 174.900 -0.018 0.000 1.065 180 G CA 0.684 45.777 45.100 -0.011 0.000 0.837 180 G HN 1.266 nan 8.290 nan 0.000 0.526 181 T N -1.146 113.396 114.554 -0.020 0.000 3.327 181 T HA 0.463 4.809 4.350 -0.006 0.000 0.244 181 T C 0.754 175.440 174.700 -0.023 0.000 1.074 181 T CA -0.207 61.874 62.100 -0.031 0.000 1.156 181 T CB 0.238 69.078 68.868 -0.047 0.000 1.087 181 T HN 0.296 nan 8.240 nan 0.000 0.575 182 S N 0.708 116.401 115.700 -0.013 0.000 2.592 182 S HA 0.651 5.117 4.470 -0.006 0.000 0.271 182 S C -0.132 174.464 174.600 -0.006 0.000 1.326 182 S CA -0.654 57.544 58.200 -0.004 0.000 1.024 182 S CB 1.224 64.425 63.200 0.002 0.000 0.921 182 S HN 0.383 nan 8.310 nan 0.000 0.527 183 V N 2.317 122.233 119.914 0.004 0.000 2.610 183 V HA 0.402 4.518 4.120 -0.006 0.000 0.298 183 V C -0.611 175.500 176.094 0.029 0.000 1.067 183 V CA -0.593 61.710 62.300 0.005 0.000 0.894 183 V CB 1.489 33.307 31.823 -0.009 0.000 1.015 183 V HN 0.997 nan 8.190 nan 0.000 0.432 184 Q N 2.447 122.267 119.800 0.032 0.000 2.293 184 Q HA 0.750 5.087 4.340 -0.006 0.000 0.261 184 Q C -0.623 175.412 176.000 0.058 0.000 0.960 184 Q CA -0.055 55.783 55.803 0.059 0.000 0.882 184 Q CB 1.906 30.674 28.738 0.050 0.000 1.275 184 Q HN 0.797 nan 8.270 nan 0.000 0.445 185 S N 3.643 119.406 115.700 0.106 0.000 2.671 185 S HA 0.778 5.244 4.470 -0.006 0.000 0.299 185 S C -1.434 173.255 174.600 0.149 0.000 1.116 185 S CA -0.796 57.451 58.200 0.078 0.000 0.912 185 S CB 1.281 64.478 63.200 -0.005 0.000 1.130 185 S HN 0.694 nan 8.310 nan 0.000 0.501 186 I N 1.605 122.198 120.570 0.038 0.000 2.644 186 I HA 0.528 4.694 4.170 -0.006 0.000 0.291 186 I C -1.675 174.327 176.117 -0.191 0.000 1.180 186 I CA -0.346 60.937 61.300 -0.028 0.000 1.040 186 I CB 1.680 39.629 38.000 -0.086 0.000 1.255 186 I HN 0.545 nan 8.210 nan 0.000 0.422 187 E N 6.882 126.903 120.200 -0.299 0.000 2.224 187 E HA 0.315 4.661 4.350 -0.006 0.000 0.265 187 E C -1.282 175.032 176.600 -0.477 0.000 0.878 187 E CA -0.872 55.159 56.400 -0.614 0.000 0.759 187 E CB 2.887 31.662 29.700 -1.542 0.000 1.164 187 E HN 0.441 nan 8.360 nan 0.000 0.414 188 L N 3.234 124.264 121.223 -0.322 0.000 2.319 188 L HA 0.129 4.465 4.340 -0.006 0.000 0.280 188 L C -0.525 176.342 176.870 -0.004 0.000 1.099 188 L CA -0.355 54.383 54.840 -0.170 0.000 0.828 188 L CB 0.988 42.984 42.059 -0.105 0.000 1.150 188 L HN 0.264 nan 8.230 nan 0.000 0.442 189 V N 7.065 127.027 119.914 0.080 0.000 2.381 189 V HA 0.112 4.228 4.120 -0.006 0.000 0.257 189 V C 0.412 176.705 176.094 0.331 0.000 1.057 189 V CA -0.466 62.030 62.300 0.327 0.000 1.013 189 V CB 0.184 32.157 31.823 0.250 0.000 1.069 189 V HN 0.460 nan 8.190 nan 0.000 0.484 190 L N 8.145 129.692 121.223 0.539 0.000 2.439 190 L HA 0.407 4.743 4.340 -0.006 0.000 0.259 190 L C -0.977 175.919 176.870 0.044 0.000 1.129 190 L CA -2.131 52.815 54.840 0.177 0.000 0.803 190 L CB 0.353 42.446 42.059 0.057 0.000 1.161 190 L HN 0.247 nan 8.230 nan 0.000 0.462 191 P HA -0.140 nan 4.420 nan 0.000 0.217 191 P C -1.354 175.921 177.300 -0.041 0.000 1.151 191 P CA 1.600 64.691 63.100 -0.015 0.000 0.849 191 P CB -0.611 31.087 31.700 -0.003 0.000 0.787 192 P HA -0.109 nan 4.420 nan 0.000 0.237 192 P C 0.293 177.591 177.300 -0.003 0.000 1.178 192 P CA 1.326 64.368 63.100 -0.097 0.000 0.766 192 P CB -0.531 31.060 31.700 -0.183 0.000 0.876 193 H N -0.691 118.480 119.070 0.169 0.000 2.519 193 H HA 0.562 5.114 4.556 -0.007 0.000 0.289 193 H C 0.617 175.982 175.328 0.061 0.000 1.040 193 H CA -0.426 55.725 56.048 0.171 0.000 1.165 193 H CB 0.347 30.216 29.762 0.179 0.000 1.462 193 H HN 0.139 nan 8.280 nan 0.000 0.555 194 A N 1.106 123.886 122.820 -0.066 0.000 2.606 194 A HA 0.320 4.636 4.320 -0.006 0.000 0.293 194 A C -0.769 176.382 177.584 -0.722 0.000 1.082 194 A CA -1.200 50.462 52.037 -0.624 0.000 0.685 194 A CB 1.124 19.974 19.000 -0.249 0.000 1.284 194 A HN 0.352 nan 8.150 nan 0.000 0.408 195 N N 0.735 118.875 118.700 -0.932 0.000 2.317 195 N HA 0.046 4.782 4.740 -0.006 0.000 0.245 195 N C 0.922 176.334 175.510 -0.164 0.000 1.294 195 N CA 0.425 53.262 53.050 -0.354 0.000 0.924 195 N CB -0.029 38.287 38.487 -0.285 0.000 1.186 195 N HN 0.835 nan 8.380 nan 0.000 0.495 196 H N -1.277 117.708 119.070 -0.142 0.000 2.559 196 H HA -0.019 4.534 4.556 -0.006 0.000 0.273 196 H C 0.173 175.508 175.328 0.011 0.000 1.000 196 H CA 0.999 57.003 56.048 -0.073 0.000 1.195 196 H CB -0.623 29.109 29.762 -0.050 0.000 1.368 196 H HN 0.762 nan 8.280 nan 0.000 0.592 197 H N -0.081 118.749 119.070 -0.400 0.000 2.548 197 H HA 0.185 4.738 4.556 -0.006 0.000 0.265 197 H C 1.306 176.544 175.328 -0.151 0.000 0.969 197 H CA 0.065 55.956 56.048 -0.263 0.000 1.155 197 H CB 0.672 30.271 29.762 -0.272 0.000 1.394 197 H HN 0.606 nan 8.280 nan 0.000 0.570 198 G N 0.993 109.758 108.800 -0.057 0.000 2.159 198 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.227 198 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.227 198 G C -0.399 174.439 174.900 -0.103 0.000 0.986 198 G CA -0.334 44.728 45.100 -0.064 0.000 0.651 198 G HN 0.371 nan 8.290 nan 0.000 0.523 199 N N 1.502 120.110 118.700 -0.153 0.000 2.458 199 N HA 0.458 5.194 4.740 -0.006 0.000 0.270 199 N C 0.330 175.670 175.510 -0.283 0.000 1.102 199 N CA 0.322 53.273 53.050 -0.166 0.000 0.967 199 N CB 0.740 39.147 38.487 -0.133 0.000 1.078 199 N HN 0.147 nan 8.380 nan 0.000 0.471 200 T N 2.836 117.283 114.554 -0.178 0.000 2.902 200 T HA 0.020 4.366 4.350 -0.006 0.000 0.301 200 T C 0.226 174.806 174.700 -0.199 0.000 1.012 200 T CA 0.104 62.110 62.100 -0.156 0.000 1.151 200 T CB -0.160 68.704 68.868 -0.007 0.000 0.946 200 T HN 0.162 nan 8.240 nan 0.000 0.542 201 F N 2.028 121.948 119.950 -0.049 0.000 2.563 201 F HA 0.304 4.828 4.527 -0.005 0.000 0.363 201 F C 1.763 177.454 175.800 -0.181 0.000 1.123 201 F CA -0.171 57.781 58.000 -0.081 0.000 1.307 201 F CB 0.067 39.041 39.000 -0.044 0.000 1.115 201 F HN 0.714 nan 8.300 nan 0.000 0.592 202 G N 2.055 110.835 108.800 -0.032 0.000 2.459 202 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.217 202 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.217 202 G C 1.831 176.753 174.900 0.036 0.000 1.183 202 G CA 0.712 45.629 45.100 -0.306 0.000 0.776 202 G HN 0.912 nan 8.290 nan 0.000 0.552 203 G N -0.104 108.755 108.800 0.099 0.000 2.462 203 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.220 203 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.220 203 G C 1.773 176.655 174.900 -0.030 0.000 1.121 203 G CA 1.418 46.561 45.100 0.073 0.000 0.758 203 G HN 0.519 nan 8.290 nan 0.000 0.559 204 Q N 0.238 119.984 119.800 -0.090 0.000 2.096 204 Q HA 0.137 4.473 4.340 -0.006 0.000 0.197 204 Q C 2.421 178.168 176.000 -0.422 0.000 0.964 204 Q CA 0.801 56.367 55.803 -0.395 0.000 0.838 204 Q CB -0.303 28.166 28.738 -0.447 0.000 0.906 204 Q HN 0.525 nan 8.270 nan 0.000 0.444 205 I N -0.185 120.374 120.570 -0.019 0.000 2.226 205 I HA -0.292 3.874 4.170 -0.006 0.000 0.245 205 I C 2.275 178.607 176.117 0.358 0.000 1.100 205 I CA 1.159 62.678 61.300 0.365 0.000 1.374 205 I CB -0.295 37.970 38.000 0.441 0.000 1.057 205 I HN 0.298 nan 8.210 nan 0.000 0.413 206 M N 0.255 120.030 119.600 0.292 0.000 2.117 206 M HA -0.185 4.291 4.480 -0.006 0.000 0.262 206 M C 2.608 178.965 176.300 0.094 0.000 1.065 206 M CA 1.965 57.416 55.300 0.251 0.000 1.114 206 M CB -0.496 32.294 32.600 0.317 0.000 1.361 206 M HN 0.326 nan 8.290 nan 0.000 0.408 207 A N -0.085 122.718 122.820 -0.028 0.000 1.902 207 A HA -0.186 4.131 4.320 -0.006 0.000 0.217 207 A C 1.798 179.340 177.584 -0.070 0.000 1.181 207 A CA 1.316 53.282 52.037 -0.119 0.000 0.623 207 A CB -0.989 17.854 19.000 -0.263 0.000 0.818 207 A HN 0.615 nan 8.150 nan 0.000 0.443 208 W N -0.534 120.677 121.300 -0.148 0.000 2.381 208 W HA -0.051 4.606 4.660 -0.005 0.000 0.301 208 W C 2.424 178.589 176.519 -0.590 0.000 1.205 208 W CA 0.933 58.026 57.345 -0.420 0.000 1.285 208 W CB -1.085 28.052 29.460 -0.539 0.000 1.133 208 W HN 0.320 nan 8.180 nan 0.000 0.521 209 M N -0.047 119.507 119.600 -0.076 0.000 2.073 209 M HA -0.239 4.237 4.480 -0.006 0.000 0.258 209 M C 2.203 178.496 176.300 -0.013 0.000 1.070 209 M CA 1.939 57.235 55.300 -0.006 0.000 1.103 209 M CB -0.741 31.926 32.600 0.112 0.000 1.321 209 M HN -0.190 nan 8.290 nan 0.000 0.405 210 E N -0.172 120.042 120.200 0.022 0.000 2.118 210 E HA -0.163 4.183 4.350 -0.006 0.000 0.195 210 E C 1.733 178.373 176.600 0.066 0.000 0.992 210 E CA 1.855 58.300 56.400 0.075 0.000 0.804 210 E CB -0.137 29.590 29.700 0.045 0.000 0.741 210 E HN 0.486 nan 8.360 nan 0.000 0.458 211 T N 0.412 114.959 114.554 -0.012 0.000 2.857 211 T HA -0.058 4.288 4.350 -0.006 0.000 0.266 211 T C 2.067 176.729 174.700 -0.063 0.000 1.048 211 T CA 1.196 63.274 62.100 -0.036 0.000 1.139 211 T CB -0.118 68.724 68.868 -0.043 0.000 0.874 211 T HN 0.021 nan 8.240 nan 0.000 0.455 212 V N 1.903 121.762 119.914 -0.092 0.000 2.358 212 V HA -0.094 4.022 4.120 -0.006 0.000 0.246 212 V C 2.971 179.038 176.094 -0.045 0.000 1.047 212 V CA 1.469 63.722 62.300 -0.079 0.000 1.035 212 V CB -1.369 30.403 31.823 -0.085 0.000 0.658 212 V HN 0.507 nan 8.190 nan 0.000 0.452 213 A N 0.338 123.158 122.820 0.001 0.000 1.902 213 A HA -0.228 4.088 4.320 -0.006 0.000 0.217 213 A C 2.416 179.882 177.584 -0.198 0.000 1.181 213 A CA 2.576 54.637 52.037 0.040 0.000 0.623 213 A CB -1.113 18.051 19.000 0.274 0.000 0.818 213 A HN 0.496 nan 8.150 nan 0.000 0.443 214 T N 0.547 114.948 114.554 -0.255 0.000 2.720 214 T HA -0.144 4.202 4.350 -0.006 0.000 0.268 214 T C 1.782 176.309 174.700 -0.288 0.000 1.037 214 T CA 1.616 63.440 62.100 -0.460 0.000 1.144 214 T CB -0.475 68.276 68.868 -0.195 0.000 0.864 214 T HN 0.445 nan 8.240 nan 0.000 0.444 215 I N 0.975 121.450 120.570 -0.159 0.000 2.208 215 I HA -0.188 3.978 4.170 -0.006 0.000 0.245 215 I C 2.794 178.840 176.117 -0.117 0.000 1.097 215 I CA 1.160 62.395 61.300 -0.108 0.000 1.363 215 I CB -0.439 37.519 38.000 -0.069 0.000 1.051 215 I HN 0.262 nan 8.210 nan 0.000 0.413 216 S N 0.592 116.219 115.700 -0.121 0.000 2.368 216 S HA -0.102 4.364 4.470 -0.006 0.000 0.224 216 S C 2.175 176.692 174.600 -0.139 0.000 1.029 216 S CA 1.246 59.385 58.200 -0.101 0.000 0.988 216 S CB -0.135 63.030 63.200 -0.059 0.000 0.838 216 S HN 0.454 nan 8.310 nan 0.000 0.462 217 A N 0.542 123.219 122.820 -0.238 0.000 1.969 217 A HA 0.067 4.383 4.320 -0.006 0.000 0.218 217 A C 2.316 179.766 177.584 -0.223 0.000 1.169 217 A CA 1.716 53.593 52.037 -0.266 0.000 0.635 217 A CB -0.813 17.851 19.000 -0.559 0.000 0.810 217 A HN 0.556 nan 8.150 nan 0.000 0.445 218 S N -0.342 115.231 115.700 -0.212 0.000 2.453 218 S HA -0.044 4.423 4.470 -0.006 0.000 0.231 218 S C 1.843 176.342 174.600 -0.169 0.000 1.005 218 S CA 0.328 58.434 58.200 -0.158 0.000 0.949 218 S CB -0.205 62.941 63.200 -0.090 0.000 0.774 218 S HN 0.497 nan 8.310 nan 0.000 0.510 219 R N 0.875 121.281 120.500 -0.157 0.000 2.285 219 R HA 0.118 4.454 4.340 -0.006 0.000 0.213 219 R C 1.343 177.506 176.300 -0.228 0.000 1.068 219 R CA 0.641 56.644 56.100 -0.161 0.000 1.004 219 R CB -0.381 29.851 30.300 -0.115 0.000 0.873 219 R HN 0.426 nan 8.270 nan 0.000 0.467 220 L N -0.860 120.220 121.223 -0.239 0.000 2.701 220 L HA 0.168 4.504 4.340 -0.006 0.000 0.238 220 L C 0.251 176.883 176.870 -0.397 0.000 1.106 220 L CA -0.098 54.570 54.840 -0.286 0.000 0.898 220 L CB 0.650 42.603 42.059 -0.176 0.000 1.188 220 L HN 0.003 nan 8.230 nan 0.000 0.508 221 C N -1.315 117.773 119.300 -0.354 0.000 2.391 221 C HA 0.196 4.652 4.460 -0.006 0.000 0.339 221 C C 0.960 175.752 174.990 -0.329 0.000 1.205 221 C CA -0.777 58.054 59.018 -0.311 0.000 1.937 221 C CB 0.606 28.256 27.740 -0.148 0.000 2.341 221 C HN 0.487 nan 8.230 nan 0.000 0.516 222 W N 1.233 122.497 121.300 -0.060 0.000 2.863 222 W HA 0.334 4.991 4.660 -0.007 0.000 0.258 222 W C 1.178 177.632 176.519 -0.108 0.000 1.298 222 W CA 0.221 57.522 57.345 -0.073 0.000 1.451 222 W CB 0.089 29.520 29.460 -0.048 0.000 1.107 222 W HN 0.809 nan 8.180 nan 0.000 0.641 223 A N -0.300 122.573 122.820 0.089 0.000 2.288 223 A HA 0.447 4.763 4.320 -0.006 0.000 0.328 223 A C -0.765 176.775 177.584 -0.073 0.000 1.123 223 A CA -0.634 51.408 52.037 0.009 0.000 0.861 223 A CB 0.317 19.370 19.000 0.087 0.000 1.272 223 A HN 0.075 nan 8.150 nan 0.000 0.490 224 H N 1.407 120.527 119.070 0.084 0.000 2.878 224 H HA 0.285 4.837 4.556 -0.006 0.000 0.290 224 H C -2.212 173.181 175.328 0.109 0.000 1.065 224 H CA -1.114 54.976 56.048 0.069 0.000 1.477 224 H CB 0.193 30.000 29.762 0.075 0.000 1.484 224 H HN 0.392 nan 8.280 nan 0.000 0.504 225 P HA 0.176 nan 4.420 nan 0.000 0.286 225 P C -0.630 176.805 177.300 0.224 0.000 1.261 225 P CA -0.575 62.577 63.100 0.087 0.000 0.821 225 P CB 0.793 32.474 31.700 -0.032 0.000 1.013 226 F N 0.646 120.722 119.950 0.209 0.000 2.538 226 F HA 0.615 5.139 4.527 -0.006 0.000 0.325 226 F C -0.419 175.509 175.800 0.214 0.000 1.066 226 F CA -1.972 56.150 58.000 0.203 0.000 0.946 226 F CB 0.384 39.439 39.000 0.091 0.000 1.199 226 F HN 0.060 nan 8.300 nan 0.000 0.473 227 L N 3.091 124.442 121.223 0.214 0.000 2.453 227 L HA 0.251 4.587 4.340 -0.006 0.000 0.272 227 L C 0.905 177.781 176.870 0.010 0.000 1.182 227 L CA 0.485 55.198 54.840 -0.212 0.000 0.858 227 L CB 0.772 42.620 42.059 -0.350 0.000 1.120 227 L HN 0.980 nan 8.230 nan 0.000 0.474 228 K N 1.540 121.932 120.400 -0.014 0.000 2.306 228 K HA 0.226 4.542 4.320 -0.006 0.000 0.200 228 K C -0.237 176.519 176.600 0.261 0.000 1.083 228 K CA 0.647 57.030 56.287 0.161 0.000 0.959 228 K CB 0.439 32.978 32.500 0.065 0.000 0.994 228 K HN 0.800 nan 8.250 nan 0.000 0.492 229 S N -0.637 115.153 115.700 0.150 0.000 2.547 229 S HA 0.457 4.923 4.470 -0.006 0.000 0.270 229 S C -1.171 173.494 174.600 0.108 0.000 1.150 229 S CA -1.010 57.277 58.200 0.145 0.000 0.850 229 S CB 2.147 65.387 63.200 0.066 0.000 1.118 229 S HN -0.139 nan 8.310 nan 0.000 0.461 230 V N 2.199 122.197 119.914 0.140 0.000 2.409 230 V HA 0.446 4.562 4.120 -0.006 0.000 0.291 230 V C -0.750 175.436 176.094 0.152 0.000 1.020 230 V CA -0.638 61.754 62.300 0.152 0.000 0.848 230 V CB 1.422 33.379 31.823 0.224 0.000 0.990 230 V HN 0.944 nan 8.190 nan 0.000 0.430 231 D N 3.560 124.067 120.400 0.179 0.000 2.414 231 D HA 0.175 4.811 4.640 -0.006 0.000 0.242 231 D C 0.431 176.870 176.300 0.232 0.000 1.129 231 D CA 0.058 54.164 54.000 0.177 0.000 0.885 231 D CB 0.784 41.713 40.800 0.215 0.000 1.198 231 D HN 0.585 nan 8.370 nan 0.000 0.437 232 M N 3.384 123.048 119.600 0.106 0.000 2.243 232 M HA 0.080 4.556 4.480 -0.006 0.000 0.365 232 M C -1.042 175.384 176.300 0.211 0.000 1.327 232 M CA 0.665 55.984 55.300 0.032 0.000 0.918 232 M CB -0.188 32.279 32.600 -0.223 0.000 1.894 232 M HN 0.447 nan 8.290 nan 0.000 0.473 233 F N 3.232 123.159 119.950 -0.039 0.000 2.711 233 F HA 0.699 5.222 4.527 -0.006 0.000 0.313 233 F C -1.879 173.821 175.800 -0.166 0.000 1.141 233 F CA -1.309 56.659 58.000 -0.054 0.000 0.941 233 F CB 1.189 40.131 39.000 -0.097 0.000 1.349 233 F HN 0.574 nan 8.300 nan 0.000 0.464 234 K N 1.486 121.835 120.400 -0.084 0.000 2.324 234 K HA 0.548 4.864 4.320 -0.006 0.000 0.253 234 K C -2.012 174.463 176.600 -0.208 0.000 0.932 234 K CA -0.662 55.493 56.287 -0.220 0.000 0.799 234 K CB 1.346 33.817 32.500 -0.049 0.000 1.154 234 K HN 0.610 nan 8.250 nan 0.000 0.425 235 F N 3.971 123.903 119.950 -0.031 0.000 2.434 235 F HA 0.275 4.798 4.527 -0.007 0.000 0.358 235 F C 1.332 177.117 175.800 -0.025 0.000 1.136 235 F CA -0.286 57.720 58.000 0.011 0.000 1.157 235 F CB 0.926 39.916 39.000 -0.016 0.000 1.167 235 F HN 0.560 nan 8.300 nan 0.000 0.539 236 R N 1.610 122.170 120.500 0.100 0.000 2.240 236 R HA 0.286 4.622 4.340 -0.006 0.000 0.203 236 R C 0.892 177.215 176.300 0.038 0.000 1.011 236 R CA 0.398 56.515 56.100 0.028 0.000 1.007 236 R CB 0.145 30.416 30.300 -0.048 0.000 0.911 236 R HN 0.780 nan 8.270 nan 0.000 0.468 237 G N 0.700 109.534 108.800 0.057 0.000 2.576 237 G HA2 0.319 4.275 3.960 -0.006 0.000 0.290 237 G HA3 0.319 4.275 3.960 -0.006 0.000 0.290 237 G C -2.910 172.008 174.900 0.030 0.000 1.442 237 G CA -1.107 44.013 45.100 0.033 0.000 0.792 237 G HN -0.203 nan 8.290 nan 0.000 0.491 238 P HA 0.451 nan 4.420 nan 0.000 0.272 238 P C -0.429 176.865 177.300 -0.010 0.000 1.230 238 P CA -0.063 63.031 63.100 -0.010 0.000 0.788 238 P CB 1.689 33.382 31.700 -0.012 0.000 0.949 239 S N -0.257 115.431 115.700 -0.020 0.000 2.549 239 S HA 0.607 5.073 4.470 -0.006 0.000 0.280 239 S C -0.988 173.606 174.600 -0.011 0.000 1.109 239 S CA -0.408 57.790 58.200 -0.004 0.000 0.905 239 S CB 1.667 64.878 63.200 0.018 0.000 1.081 239 S HN 0.622 nan 8.310 nan 0.000 0.477 240 T N 1.908 116.465 114.554 0.006 0.000 2.883 240 T HA 0.543 4.889 4.350 -0.006 0.000 0.296 240 T C -0.897 173.819 174.700 0.026 0.000 1.117 240 T CA -0.452 61.648 62.100 0.001 0.000 1.006 240 T CB 1.190 70.055 68.868 -0.005 0.000 1.191 240 T HN 0.668 nan 8.240 nan 0.000 0.508 241 V N 2.942 122.869 119.914 0.022 0.000 2.678 241 V HA 0.294 4.410 4.120 -0.006 0.000 0.304 241 V C 1.821 177.940 176.094 0.040 0.000 1.086 241 V CA 1.797 64.124 62.300 0.044 0.000 1.246 241 V CB 0.047 31.887 31.823 0.028 0.000 0.861 241 V HN 1.385 nan 8.190 nan 0.000 0.491 242 G N 3.345 112.174 108.800 0.049 0.000 2.175 242 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.244 242 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.244 242 G C -0.113 174.787 174.900 0.000 0.000 0.982 242 G CA 0.036 45.148 45.100 0.021 0.000 0.641 242 G HN 0.701 nan 8.290 nan 0.000 0.527 243 D N 0.313 120.721 120.400 0.015 0.000 2.339 243 D HA 0.561 5.197 4.640 -0.006 0.000 0.245 243 D C 0.887 177.144 176.300 -0.072 0.000 1.115 243 D CA 0.068 54.069 54.000 0.003 0.000 0.917 243 D CB 0.552 41.371 40.800 0.031 0.000 1.192 243 D HN 0.291 nan 8.370 nan 0.000 0.428 244 R N 0.724 121.145 120.500 -0.132 0.000 2.338 244 R HA 0.478 4.814 4.340 -0.006 0.000 0.317 244 R C -0.610 175.622 176.300 -0.113 0.000 0.968 244 R CA -0.449 55.476 56.100 -0.291 0.000 0.849 244 R CB 0.957 30.790 30.300 -0.778 0.000 1.128 244 R HN 0.231 nan 8.270 nan 0.000 0.448 245 L N 3.365 124.479 121.223 -0.181 0.000 2.272 245 L HA 0.472 4.808 4.340 -0.006 0.000 0.289 245 L C -0.500 176.160 176.870 -0.349 0.000 1.032 245 L CA -1.089 53.602 54.840 -0.247 0.000 0.810 245 L CB 1.494 43.383 42.059 -0.285 0.000 1.205 245 L HN 0.290 nan 8.230 nan 0.000 0.422 246 V N 3.892 123.669 119.914 -0.229 0.000 2.394 246 V HA 0.365 4.482 4.120 -0.006 0.000 0.282 246 V C -0.366 175.543 176.094 -0.308 0.000 1.031 246 V CA -0.265 61.971 62.300 -0.106 0.000 0.881 246 V CB 1.271 33.200 31.823 0.176 0.000 0.982 246 V HN 0.359 nan 8.190 nan 0.000 0.451 247 F N 2.227 122.195 119.950 0.030 0.000 2.426 247 F HA 0.540 5.063 4.527 -0.006 0.000 0.348 247 F C 0.641 176.451 175.800 0.016 0.000 1.124 247 F CA -0.471 57.543 58.000 0.023 0.000 1.008 247 F CB 1.798 40.800 39.000 0.002 0.000 1.139 247 F HN 0.334 nan 8.300 nan 0.000 0.452 248 T N 2.918 117.564 114.554 0.154 0.000 2.779 248 T HA 0.781 5.127 4.350 -0.006 0.000 0.280 248 T C -0.482 174.256 174.700 0.063 0.000 0.987 248 T CA -0.674 61.480 62.100 0.090 0.000 0.966 248 T CB 1.394 70.294 68.868 0.053 0.000 0.933 248 T HN 0.688 nan 8.240 nan 0.000 0.442 249 A N 3.735 126.583 122.820 0.046 0.000 2.371 249 A HA 0.938 5.254 4.320 -0.006 0.000 0.311 249 A C -0.668 176.923 177.584 0.011 0.000 1.068 249 A CA -0.944 51.105 52.037 0.021 0.000 0.744 249 A CB 0.806 19.820 19.000 0.024 0.000 1.239 249 A HN 0.927 nan 8.150 nan 0.000 0.435 250 I N -0.394 120.183 120.570 0.012 0.000 2.894 250 I HA 0.588 4.755 4.170 -0.006 0.000 0.302 250 I C -0.608 175.531 176.117 0.038 0.000 1.188 250 I CA -1.364 59.947 61.300 0.019 0.000 1.014 250 I CB 1.908 39.922 38.000 0.024 0.000 1.242 250 I HN 0.241 nan 8.210 nan 0.000 0.430 251 V N 3.471 123.404 119.914 0.030 0.000 2.585 251 V HA 0.029 4.145 4.120 -0.006 0.000 0.296 251 V C 0.944 177.081 176.094 0.072 0.000 1.035 251 V CA 0.271 62.600 62.300 0.049 0.000 1.084 251 V CB 0.639 32.473 31.823 0.018 0.000 0.953 251 V HN 0.977 nan 8.190 nan 0.000 0.483 252 N N 3.210 121.975 118.700 0.109 0.000 2.463 252 N HA 0.084 4.820 4.740 -0.006 0.000 0.183 252 N C 0.394 175.952 175.510 0.080 0.000 1.064 252 N CA 0.149 53.272 53.050 0.122 0.000 0.879 252 N CB 0.568 39.191 38.487 0.225 0.000 1.148 252 N HN 0.804 nan 8.380 nan 0.000 0.451 253 N N -1.329 117.418 118.700 0.079 0.000 2.927 253 N HA 0.261 4.997 4.740 -0.006 0.000 0.248 253 N C -2.115 173.443 175.510 0.081 0.000 1.443 253 N CA -0.299 52.790 53.050 0.065 0.000 0.870 253 N CB 2.146 40.659 38.487 0.044 0.000 1.444 253 N HN -0.250 nan 8.380 nan 0.000 0.519 254 T N 1.278 115.888 114.554 0.094 0.000 2.881 254 T HA 0.586 4.932 4.350 -0.006 0.000 0.290 254 T C -1.803 173.022 174.700 0.209 0.000 1.000 254 T CA -0.258 61.909 62.100 0.111 0.000 0.978 254 T CB 0.241 69.145 68.868 0.060 0.000 0.997 254 T HN 0.349 nan 8.240 nan 0.000 0.443 255 F N 3.976 123.929 119.950 0.006 0.000 2.588 255 F HA 0.330 4.853 4.527 -0.007 0.000 0.318 255 F C 0.688 176.492 175.800 0.006 0.000 1.155 255 F CA -0.581 57.423 58.000 0.006 0.000 0.967 255 F CB 1.084 40.088 39.000 0.006 0.000 1.236 255 F HN 0.545 nan 8.300 nan 0.000 0.455 256 Q N 1.386 120.860 119.800 -0.543 0.000 2.334 256 Q HA -0.376 3.960 4.340 -0.006 0.000 0.419 256 Q C 1.163 177.062 176.000 -0.168 0.000 0.601 256 Q CA 2.673 58.222 55.803 -0.424 0.000 0.989 256 Q CB -1.636 26.776 28.738 -0.542 0.000 2.131 256 Q HN 0.771 nan 8.270 nan 0.000 0.945 257 T N 0.453 114.940 114.554 -0.112 0.000 3.069 257 T HA 0.268 4.614 4.350 -0.006 0.000 0.252 257 T C 0.293 174.974 174.700 -0.031 0.000 1.053 257 T CA 0.384 62.452 62.100 -0.053 0.000 0.964 257 T CB -0.079 68.766 68.868 -0.038 0.000 1.005 257 T HN 0.401 nan 8.240 nan 0.000 0.532 258 C N 0.397 119.699 119.300 0.003 0.000 2.719 258 C HA 0.896 5.352 4.460 -0.006 0.000 0.327 258 C C -0.361 174.674 174.990 0.075 0.000 1.238 258 C CA -1.057 57.985 59.018 0.041 0.000 1.727 258 C CB 1.656 29.444 27.740 0.080 0.000 2.256 258 C HN 0.250 nan 8.230 nan 0.000 0.489 259 V N 1.496 121.465 119.914 0.091 0.000 2.686 259 V HA 0.561 4.677 4.120 -0.006 0.000 0.306 259 V C -0.871 175.315 176.094 0.153 0.000 1.065 259 V CA -0.146 62.216 62.300 0.103 0.000 0.894 259 V CB 1.740 33.599 31.823 0.059 0.000 1.004 259 V HN 0.985 nan 8.190 nan 0.000 0.424 260 E N 4.672 124.957 120.200 0.141 0.000 2.174 260 E HA 0.643 4.989 4.350 -0.006 0.000 0.282 260 E C -1.626 175.093 176.600 0.198 0.000 0.992 260 E CA -0.566 55.937 56.400 0.171 0.000 0.803 260 E CB 1.916 31.700 29.700 0.140 0.000 1.090 260 E HN 0.641 nan 8.360 nan 0.000 0.396 261 V N 3.852 123.906 119.914 0.235 0.000 2.444 261 V HA 0.459 4.575 4.120 -0.006 0.000 0.294 261 V C 0.464 176.634 176.094 0.127 0.000 1.022 261 V CA -0.719 61.691 62.300 0.183 0.000 0.850 261 V CB 1.650 33.592 31.823 0.198 0.000 0.992 261 V HN 0.792 nan 8.190 nan 0.000 0.426 262 G N 3.674 112.499 108.800 0.043 0.000 2.353 262 G HA2 0.545 4.501 3.960 -0.006 0.000 0.284 262 G HA3 0.545 4.501 3.960 -0.006 0.000 0.284 262 G C -0.703 174.054 174.900 -0.238 0.000 1.172 262 G CA -0.224 44.664 45.100 -0.353 0.000 0.854 262 G HN 0.556 nan 8.290 nan 0.000 0.485 263 V N 2.847 122.578 119.914 -0.305 0.000 2.555 263 V HA 0.574 4.691 4.120 -0.006 0.000 0.302 263 V C 0.222 176.217 176.094 -0.165 0.000 1.038 263 V CA -0.987 61.231 62.300 -0.137 0.000 0.887 263 V CB 1.781 33.584 31.823 -0.034 0.000 0.991 263 V HN 0.809 nan 8.190 nan 0.000 0.434 264 R N 2.647 123.118 120.500 -0.049 0.000 2.494 264 R HA 0.778 5.114 4.340 -0.006 0.000 0.305 264 R C -1.802 174.506 176.300 0.013 0.000 0.959 264 R CA -0.411 55.685 56.100 -0.007 0.000 0.864 264 R CB 2.002 32.305 30.300 0.004 0.000 1.159 264 R HN 0.572 nan 8.270 nan 0.000 0.446 265 V N 3.565 123.480 119.914 0.000 0.000 2.448 265 V HA 0.397 4.514 4.120 -0.006 0.000 0.295 265 V C -0.393 175.668 176.094 -0.055 0.000 1.025 265 V CA -0.684 61.538 62.300 -0.131 0.000 0.859 265 V CB 1.578 33.322 31.823 -0.131 0.000 0.988 265 V HN 0.801 nan 8.190 nan 0.000 0.431 266 E N 2.462 122.595 120.200 -0.111 0.000 2.266 266 E HA 0.806 5.152 4.350 -0.006 0.000 0.268 266 E C -0.859 175.666 176.600 -0.125 0.000 0.879 266 E CA -0.646 55.708 56.400 -0.078 0.000 0.762 266 E CB 2.231 31.935 29.700 0.008 0.000 1.199 266 E HN 0.866 nan 8.360 nan 0.000 0.422 267 A N 3.062 125.725 122.820 -0.263 0.000 2.355 267 A HA 0.798 5.114 4.320 -0.006 0.000 0.324 267 A C -1.531 175.823 177.584 -0.383 0.000 1.117 267 A CA -0.500 51.438 52.037 -0.165 0.000 0.785 267 A CB 0.572 19.518 19.000 -0.090 0.000 1.254 267 A HN 0.490 nan 8.150 nan 0.000 0.453 268 F N 1.090 121.057 119.950 0.028 0.000 2.607 268 F HA 0.330 4.853 4.527 -0.006 0.000 0.322 268 F C -0.125 175.701 175.800 0.044 0.000 1.176 268 F CA -0.990 57.071 58.000 0.101 0.000 0.977 268 F CB 1.868 41.042 39.000 0.289 0.000 1.242 268 F HN 0.743 nan 8.300 nan 0.000 0.465 269 D N 0.126 120.651 120.400 0.208 0.000 2.414 269 D HA 0.058 4.694 4.640 -0.006 0.000 0.251 269 D C 1.315 177.732 176.300 0.196 0.000 1.252 269 D CA -0.447 53.637 54.000 0.140 0.000 0.999 269 D CB 0.310 41.164 40.800 0.090 0.000 1.093 269 D HN 0.535 nan 8.370 nan 0.000 0.515 270 C N -1.203 118.177 119.300 0.133 0.000 2.413 270 C HA -0.122 4.334 4.460 -0.006 0.000 0.277 270 C C 2.382 177.497 174.990 0.209 0.000 1.265 270 C CA 0.933 60.048 59.018 0.161 0.000 1.752 270 C CB -1.149 26.650 27.740 0.098 0.000 1.998 270 C HN 0.570 nan 8.230 nan 0.000 0.489 271 Q N 0.183 120.078 119.800 0.159 0.000 2.062 271 Q HA -0.120 4.216 4.340 -0.006 0.000 0.196 271 Q C 2.099 178.200 176.000 0.167 0.000 0.967 271 Q CA 1.449 57.332 55.803 0.133 0.000 0.832 271 Q CB -0.242 28.549 28.738 0.088 0.000 0.899 271 Q HN 0.713 nan 8.270 nan 0.000 0.442 272 E N -0.061 120.264 120.200 0.209 0.000 2.118 272 E HA -0.207 4.140 4.350 -0.006 0.000 0.195 272 E C 1.643 178.504 176.600 0.435 0.000 0.992 272 E CA 0.929 57.489 56.400 0.266 0.000 0.804 272 E CB -0.360 29.483 29.700 0.238 0.000 0.741 272 E HN 0.502 nan 8.360 nan 0.000 0.458 273 W N 1.202 122.637 121.300 0.224 0.000 2.342 273 W HA -0.206 4.450 4.660 -0.006 0.000 0.297 273 W C 2.088 178.585 176.519 -0.037 0.000 1.213 273 W CA 1.475 58.840 57.345 0.033 0.000 1.251 273 W CB 0.002 29.438 29.460 -0.041 0.000 1.136 273 W HN 0.092 nan 8.180 nan 0.000 0.526 274 A N 0.423 123.242 122.820 -0.001 0.000 1.898 274 A HA -0.164 4.152 4.320 -0.006 0.000 0.214 274 A C 1.805 179.323 177.584 -0.110 0.000 1.183 274 A CA 1.506 53.464 52.037 -0.131 0.000 0.622 274 A CB -0.835 18.156 19.000 -0.015 0.000 0.824 274 A HN 0.392 nan 8.150 nan 0.000 0.444 275 E N -1.517 118.677 120.200 -0.010 0.000 2.152 275 E HA 0.112 4.458 4.350 -0.006 0.000 0.192 275 E C 1.185 177.785 176.600 0.000 0.000 0.983 275 E CA 0.489 56.890 56.400 0.002 0.000 0.818 275 E CB -0.145 29.580 29.700 0.041 0.000 0.758 275 E HN 0.761 nan 8.360 nan 0.000 0.467 276 G N 1.980 110.805 108.800 0.042 0.000 2.132 276 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.228 276 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.228 276 G C -0.076 174.946 174.900 0.204 0.000 1.000 276 G CA 0.307 45.459 45.100 0.087 0.000 0.693 276 G HN 0.249 nan 8.290 nan 0.000 0.515 277 R N 0.147 120.762 120.500 0.193 0.000 2.471 277 R HA 0.650 4.986 4.340 -0.006 0.000 0.292 277 R C 0.873 177.165 176.300 -0.014 0.000 1.192 277 R CA -0.174 55.981 56.100 0.092 0.000 1.257 277 R CB 0.668 30.993 30.300 0.041 0.000 1.130 277 R HN 0.490 nan 8.270 nan 0.000 0.558 278 G N 1.851 110.508 108.800 -0.239 0.000 2.588 278 G HA2 0.367 4.323 3.960 -0.006 0.000 0.278 278 G HA3 0.367 4.323 3.960 -0.006 0.000 0.278 278 G C -0.616 174.025 174.900 -0.431 0.000 1.307 278 G CA -1.068 43.488 45.100 -0.907 0.000 1.016 278 G HN 0.519 nan 8.290 nan 0.000 0.503 279 R N -0.955 119.289 120.500 -0.426 0.000 2.513 279 R HA 0.228 4.564 4.340 -0.006 0.000 0.301 279 R C -0.559 175.686 176.300 -0.092 0.000 0.968 279 R CA -0.713 55.281 56.100 -0.175 0.000 0.872 279 R CB 1.762 31.989 30.300 -0.122 0.000 1.177 279 R HN 0.739 nan 8.270 nan 0.000 0.444 280 H N 4.604 123.602 119.070 -0.120 0.000 2.975 280 H HA 0.017 4.569 4.556 -0.006 0.000 0.303 280 H C 0.537 175.848 175.328 -0.028 0.000 1.023 280 H CA -0.104 55.901 56.048 -0.073 0.000 1.473 280 H CB 0.800 30.535 29.762 -0.044 0.000 1.498 280 H HN 0.482 nan 8.280 nan 0.000 0.549 281 I N 3.984 124.464 120.570 -0.151 0.000 2.512 281 I HA -0.048 4.118 4.170 -0.006 0.000 0.247 281 I C 1.067 177.082 176.117 -0.169 0.000 1.094 281 I CA 0.874 62.123 61.300 -0.086 0.000 1.427 281 I CB -0.489 37.535 38.000 0.041 0.000 1.149 281 I HN 0.700 nan 8.210 nan 0.000 0.438 282 N N -0.374 118.141 118.700 -0.309 0.000 3.179 282 N HA 0.179 4.915 4.740 -0.006 0.000 0.250 282 N C -1.288 174.067 175.510 -0.257 0.000 1.507 282 N CA -0.371 52.492 53.050 -0.313 0.000 0.883 282 N CB 2.357 40.770 38.487 -0.123 0.000 1.435 282 N HN -0.139 nan 8.380 nan 0.000 0.532 283 S N -0.786 114.789 115.700 -0.208 0.000 2.572 283 S HA 0.807 5.273 4.470 -0.006 0.000 0.274 283 S C -1.256 173.092 174.600 -0.420 0.000 1.150 283 S CA -0.562 57.504 58.200 -0.224 0.000 0.944 283 S CB 1.497 64.676 63.200 -0.034 0.000 1.071 283 S HN 0.903 nan 8.310 nan 0.000 0.479 284 A N 2.204 124.662 122.820 -0.603 0.000 2.423 284 A HA 0.944 5.260 4.320 -0.006 0.000 0.304 284 A C -1.601 175.628 177.584 -0.592 0.000 1.104 284 A CA -0.628 51.067 52.037 -0.571 0.000 0.757 284 A CB 0.834 19.354 19.000 -0.801 0.000 1.313 284 A HN 0.638 nan 8.150 nan 0.000 0.423 285 F N 0.677 120.597 119.950 -0.050 0.000 2.427 285 F HA 0.568 5.091 4.527 -0.007 0.000 0.348 285 F C -0.562 175.239 175.800 0.002 0.000 1.125 285 F CA -0.456 57.544 58.000 -0.000 0.000 0.989 285 F CB 1.790 40.803 39.000 0.022 0.000 1.165 285 F HN 0.227 nan 8.300 nan 0.000 0.442 286 L N 4.764 126.063 121.223 0.126 0.000 2.322 286 L HA 0.533 4.870 4.340 -0.006 0.000 0.281 286 L C -0.341 176.524 176.870 -0.008 0.000 1.014 286 L CA -0.373 54.470 54.840 0.006 0.000 0.815 286 L CB 1.568 43.597 42.059 -0.049 0.000 1.247 286 L HN 0.492 nan 8.230 nan 0.000 0.421 287 I N 3.222 123.732 120.570 -0.099 0.000 2.339 287 I HA 0.324 4.491 4.170 -0.006 0.000 0.290 287 I C -0.955 175.042 176.117 -0.199 0.000 0.994 287 I CA -0.562 60.712 61.300 -0.043 0.000 1.191 287 I CB 0.995 39.011 38.000 0.027 0.000 1.343 287 I HN 0.447 nan 8.210 nan 0.000 0.458 288 Y N 4.747 125.047 120.300 -0.000 0.000 2.387 288 Y HA 0.318 4.864 4.550 -0.006 0.000 0.336 288 Y C 0.393 176.199 175.900 -0.156 0.000 1.067 288 Y CA -0.603 57.453 58.100 -0.074 0.000 1.114 288 Y CB 1.469 39.894 38.460 -0.060 0.000 1.208 288 Y HN 0.461 nan 8.280 nan 0.000 0.458 289 N N 2.117 120.698 118.700 -0.197 0.000 2.444 289 N HA 0.324 5.060 4.740 -0.006 0.000 0.262 289 N C -0.979 174.251 175.510 -0.467 0.000 0.974 289 N CA -0.282 52.524 53.050 -0.407 0.000 0.933 289 N CB 1.468 39.527 38.487 -0.714 0.000 1.137 289 N HN 0.809 nan 8.380 nan 0.000 0.498 290 A N 3.627 126.328 122.820 -0.199 0.000 3.026 290 A HA 0.441 4.757 4.320 -0.006 0.000 0.272 290 A C 1.215 178.781 177.584 -0.030 0.000 1.782 290 A CA 0.205 52.184 52.037 -0.096 0.000 1.451 290 A CB -1.221 17.754 19.000 -0.042 0.000 1.081 290 A HN 1.092 nan 8.150 nan 0.000 0.611 291 A N 2.171 124.998 122.820 0.011 0.000 2.715 291 A HA -0.218 4.099 4.320 -0.006 0.000 0.301 291 A C 0.490 178.188 177.584 0.190 0.000 1.515 291 A CA 1.284 53.481 52.037 0.267 0.000 0.816 291 A CB -2.314 16.830 19.000 0.241 0.000 1.004 291 A HN 1.450 nan 8.150 nan 0.000 0.483 292 D N -1.601 118.872 120.400 0.121 0.000 2.723 292 D HA -0.103 4.533 4.640 -0.006 0.000 0.236 292 D C -0.344 175.995 176.300 0.066 0.000 1.138 292 D CA 1.722 55.782 54.000 0.101 0.000 0.676 292 D CB -0.619 40.272 40.800 0.152 0.000 1.069 292 D HN 0.805 nan 8.370 nan 0.000 0.430 293 D N -0.878 119.549 120.400 0.046 0.000 2.990 293 D HA 0.154 4.790 4.640 -0.006 0.000 0.227 293 D C 0.774 177.089 176.300 0.025 0.000 1.249 293 D CA -0.821 53.202 54.000 0.039 0.000 0.891 293 D CB 1.303 42.137 40.800 0.058 0.000 1.647 293 D HN 0.104 nan 8.370 nan 0.000 0.530 294 K N 2.032 122.439 120.400 0.012 0.000 2.097 294 K HA -0.108 4.208 4.320 -0.006 0.000 0.205 294 K C 1.219 177.839 176.600 0.035 0.000 1.050 294 K CA 1.079 57.367 56.287 0.003 0.000 0.938 294 K CB 0.195 32.686 32.500 -0.015 0.000 0.718 294 K HN 0.175 nan 8.250 nan 0.000 0.442 295 E N 1.100 121.334 120.200 0.056 0.000 2.265 295 E HA -0.097 4.249 4.350 -0.006 0.000 0.196 295 E C 1.232 177.946 176.600 0.189 0.000 0.996 295 E CA 0.904 57.361 56.400 0.096 0.000 0.832 295 E CB -0.009 29.732 29.700 0.069 0.000 0.756 295 E HN 0.347 nan 8.360 nan 0.000 0.491 296 N N -0.037 118.760 118.700 0.162 0.000 2.515 296 N HA 0.030 4.766 4.740 -0.006 0.000 0.185 296 N C -0.217 175.344 175.510 0.085 0.000 1.109 296 N CA 0.373 53.557 53.050 0.223 0.000 0.903 296 N CB 0.025 38.593 38.487 0.136 0.000 0.969 296 N HN 0.175 nan 8.380 nan 0.000 0.450 297 L N -1.346 119.891 121.223 0.023 0.000 2.341 297 L HA 0.672 5.008 4.340 -0.006 0.000 0.267 297 L C 0.079 176.916 176.870 -0.054 0.000 1.009 297 L CA -1.330 53.450 54.840 -0.099 0.000 0.819 297 L CB 1.214 43.224 42.059 -0.083 0.000 1.323 297 L HN -0.129 nan 8.230 nan 0.000 0.425 298 I N 0.000 120.490 120.570 -0.133 0.000 2.984 298 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 298 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 298 I CB 0.000 37.948 38.000 -0.086 0.000 1.214 298 I HN 0.000 nan 8.210 nan 0.000 0.494