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 1xy3_1_G DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.551 177.584 -0.055 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 3 V N 3.610 123.481 119.914 -0.073 0.000 2.425 3 V HA 0.066 4.186 4.120 -0.000 0.000 0.276 3 V C 1.237 177.271 176.094 -0.100 0.000 1.017 3 V CA 0.786 63.007 62.300 -0.132 0.000 1.062 3 V CB 0.422 32.133 31.823 -0.186 0.000 0.997 3 V HN 0.924 nan 8.190 nan 0.000 0.476 4 K N 3.482 123.823 120.400 -0.099 0.000 2.323 4 K HA 0.437 4.757 4.320 -0.000 0.000 0.197 4 K C 0.513 177.071 176.600 -0.069 0.000 1.043 4 K CA 0.807 57.053 56.287 -0.068 0.000 0.997 4 K CB 0.632 33.098 32.500 -0.056 0.000 0.807 4 K HN 0.735 nan 8.250 nan 0.000 0.497 5 A N 0.682 123.440 122.820 -0.103 0.000 2.577 5 A HA 0.717 5.036 4.320 -0.000 0.000 0.297 5 A C -1.820 175.683 177.584 -0.135 0.000 1.060 5 A CA -0.629 51.357 52.037 -0.085 0.000 0.697 5 A CB 1.731 20.693 19.000 -0.063 0.000 1.281 5 A HN 0.055 nan 8.150 nan 0.000 0.402 6 A N 1.597 124.375 122.820 -0.071 0.000 2.488 6 A HA 0.923 5.243 4.320 -0.000 0.000 0.298 6 A C -0.592 177.056 177.584 0.106 0.000 1.044 6 A CA -0.492 51.522 52.037 -0.038 0.000 0.693 6 A CB 1.435 20.387 19.000 -0.081 0.000 1.272 6 A HN 0.947 nan 8.150 nan 0.000 0.402 7 R N -0.001 120.599 120.500 0.167 0.000 2.680 7 R HA 0.722 5.061 4.340 -0.000 0.000 0.269 7 R C -1.794 174.671 176.300 0.274 0.000 1.026 7 R CA -0.594 55.613 56.100 0.179 0.000 0.889 7 R CB 2.341 32.682 30.300 0.069 0.000 1.241 7 R HN 1.132 nan 8.270 nan 0.000 0.463 8 Y N -1.342 118.957 120.300 -0.000 0.000 2.620 8 Y HA 0.746 5.295 4.550 -0.000 0.000 0.331 8 Y C -0.767 175.079 175.900 -0.090 0.000 1.173 8 Y CA -0.323 57.758 58.100 -0.031 0.000 1.076 8 Y CB 1.063 39.507 38.460 -0.026 0.000 1.336 8 Y HN 0.798 nan 8.280 nan 0.000 0.459 9 G N 2.192 110.782 108.800 -0.349 0.000 2.392 9 G HA2 0.421 4.381 3.960 -0.000 0.000 0.260 9 G HA3 0.421 4.381 3.960 -0.000 0.000 0.260 9 G C -2.160 172.622 174.900 -0.198 0.000 1.226 9 G CA -1.106 43.720 45.100 -0.457 0.000 0.913 9 G HN 0.634 nan 8.290 nan 0.000 0.483 10 K N 0.281 120.571 120.400 -0.184 0.000 2.345 10 K HA 0.608 4.928 4.320 -0.000 0.000 0.255 10 K C -1.629 174.921 176.600 -0.084 0.000 0.934 10 K CA -0.583 55.642 56.287 -0.103 0.000 0.801 10 K CB 1.981 34.422 32.500 -0.099 0.000 1.137 10 K HN 0.506 nan 8.250 nan 0.000 0.424 11 D N 1.613 121.984 120.400 -0.047 0.000 2.299 11 D HA 0.376 5.016 4.640 -0.000 0.000 0.243 11 D C -0.731 175.563 176.300 -0.010 0.000 0.982 11 D CA 0.068 54.049 54.000 -0.032 0.000 0.924 11 D CB 0.775 41.561 40.800 -0.023 0.000 1.238 11 D HN 0.628 nan 8.370 nan 0.000 0.484 12 N N 1.044 119.746 118.700 0.004 0.000 2.738 12 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 12 N C -0.959 174.577 175.510 0.043 0.000 1.047 12 N CA 0.328 53.396 53.050 0.030 0.000 0.707 12 N CB -1.310 37.195 38.487 0.030 0.000 0.937 12 N HN 0.142 nan 8.380 nan 0.000 0.545 13 V N 1.503 121.437 119.914 0.034 0.000 2.353 13 V HA 0.160 4.280 4.120 -0.000 0.000 0.264 13 V C 1.132 177.294 176.094 0.114 0.000 1.049 13 V CA -0.349 61.978 62.300 0.044 0.000 0.896 13 V CB 0.683 32.477 31.823 -0.049 0.000 1.025 13 V HN 0.114 nan 8.190 nan 0.000 0.475 14 R N 3.605 124.204 120.500 0.164 0.000 2.390 14 R HA 0.648 4.988 4.340 -0.000 0.000 0.291 14 R C -0.889 175.576 176.300 0.275 0.000 1.070 14 R CA -0.361 55.860 56.100 0.202 0.000 1.014 14 R CB 1.341 31.741 30.300 0.166 0.000 1.007 14 R HN 0.485 nan 8.270 nan 0.000 0.466 15 V N 3.327 123.400 119.914 0.266 0.000 2.841 15 V HA 0.336 4.456 4.120 -0.000 0.000 0.310 15 V C -1.424 174.835 176.094 0.274 0.000 1.090 15 V CA -0.953 61.517 62.300 0.284 0.000 0.930 15 V CB 1.923 33.897 31.823 0.252 0.000 1.014 15 V HN 0.699 nan 8.190 nan 0.000 0.425 16 Y N 3.611 123.971 120.300 0.100 0.000 2.406 16 Y HA 0.705 5.254 4.550 -0.000 0.000 0.340 16 Y C -0.705 175.217 175.900 0.036 0.000 0.975 16 Y CA -0.747 57.399 58.100 0.076 0.000 1.056 16 Y CB 1.682 40.173 38.460 0.052 0.000 1.210 16 Y HN 0.582 nan 8.280 nan 0.000 0.448 17 K N 6.035 126.139 120.400 -0.493 0.000 2.482 17 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 17 K C -2.118 174.196 176.600 -0.476 0.000 0.936 17 K CA -0.833 55.259 56.287 -0.325 0.000 0.791 17 K CB 2.294 34.712 32.500 -0.137 0.000 1.213 17 K HN 0.621 nan 8.250 nan 0.000 0.428 18 V N 4.378 124.129 119.914 -0.272 0.000 2.547 18 V HA 0.397 4.517 4.120 -0.000 0.000 0.299 18 V C -1.070 175.032 176.094 0.014 0.000 1.040 18 V CA -0.418 61.778 62.300 -0.173 0.000 0.913 18 V CB 1.485 33.294 31.823 -0.024 0.000 0.992 18 V HN 0.860 nan 8.190 nan 0.000 0.449 19 H N 5.919 124.952 119.070 -0.063 0.000 2.646 19 H HA 0.499 5.054 4.556 -0.000 0.000 0.328 19 H C -0.950 174.380 175.328 0.004 0.000 0.998 19 H CA -0.767 55.282 56.048 0.001 0.000 1.225 19 H CB 1.333 31.133 29.762 0.064 0.000 1.457 19 H HN 0.697 nan 8.280 nan 0.000 0.505 20 K N 3.758 123.893 120.400 -0.443 0.000 2.159 20 K HA 0.160 4.480 4.320 -0.000 0.000 0.266 20 K C -0.820 175.495 176.600 -0.476 0.000 0.975 20 K CA -0.757 55.326 56.287 -0.340 0.000 0.865 20 K CB 1.548 33.949 32.500 -0.165 0.000 1.087 20 K HN 0.485 nan 8.250 nan 0.000 0.446 21 D N 2.163 122.401 120.400 -0.270 0.000 2.473 21 D HA 0.048 4.688 4.640 -0.000 0.000 0.226 21 D C 0.546 176.796 176.300 -0.083 0.000 1.089 21 D CA -0.084 53.820 54.000 -0.161 0.000 0.883 21 D CB 0.754 41.525 40.800 -0.049 0.000 1.029 21 D HN 0.479 nan 8.370 nan 0.000 0.517 22 E N 2.528 122.683 120.200 -0.074 0.000 2.086 22 E HA -0.264 4.085 4.350 -0.000 0.000 0.200 22 E C 1.433 178.016 176.600 -0.029 0.000 1.012 22 E CA 1.312 57.684 56.400 -0.046 0.000 0.812 22 E CB 0.267 29.945 29.700 -0.036 0.000 0.743 22 E HN 0.546 nan 8.360 nan 0.000 0.453 23 K N -0.444 119.945 120.400 -0.018 0.000 2.002 23 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 23 K C 2.321 178.915 176.600 -0.010 0.000 1.048 23 K CA 1.920 58.201 56.287 -0.009 0.000 0.930 23 K CB -0.522 31.979 32.500 0.002 0.000 0.714 23 K HN 0.240 nan 8.250 nan 0.000 0.438 24 T N -3.403 111.146 114.554 -0.009 0.000 3.014 24 T HA 0.253 4.602 4.350 -0.000 0.000 0.250 24 T C 1.462 176.152 174.700 -0.018 0.000 1.060 24 T CA 0.599 62.693 62.100 -0.010 0.000 1.040 24 T CB 0.525 69.392 68.868 -0.000 0.000 0.971 24 T HN 0.426 nan 8.240 nan 0.000 0.497 25 G N 1.071 109.857 108.800 -0.023 0.000 2.184 25 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 25 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 25 G C 0.110 175.006 174.900 -0.007 0.000 0.975 25 G CA 0.058 45.144 45.100 -0.022 0.000 0.642 25 G HN 0.734 nan 8.290 nan 0.000 0.536 26 V N 2.411 122.322 119.914 -0.005 0.000 2.415 26 V HA 0.261 4.381 4.120 -0.000 0.000 0.267 26 V C 0.817 176.935 176.094 0.041 0.000 1.042 26 V CA 0.281 62.593 62.300 0.019 0.000 1.000 26 V CB 1.027 32.866 31.823 0.026 0.000 1.015 26 V HN 0.481 nan 8.190 nan 0.000 0.478 27 Q N 3.085 122.938 119.800 0.088 0.000 2.230 27 Q HA 0.544 4.883 4.340 -0.000 0.000 0.248 27 Q C -0.419 175.720 176.000 0.232 0.000 0.915 27 Q CA -0.400 55.473 55.803 0.116 0.000 0.900 27 Q CB 1.883 30.708 28.738 0.145 0.000 1.229 27 Q HN 0.666 nan 8.270 nan 0.000 0.439 28 T N 1.272 115.903 114.554 0.129 0.000 2.881 28 T HA 0.455 4.805 4.350 -0.000 0.000 0.290 28 T C -0.545 173.897 174.700 -0.430 0.000 1.000 28 T CA -0.657 61.419 62.100 -0.039 0.000 0.978 28 T CB 1.371 70.210 68.868 -0.048 0.000 0.997 28 T HN 0.471 nan 8.240 nan 0.000 0.443 29 V N 1.273 120.685 119.914 -0.836 0.000 2.881 29 V HA 0.871 4.991 4.120 -0.000 0.000 0.316 29 V C -1.729 173.764 176.094 -1.002 0.000 1.070 29 V CA -0.922 60.824 62.300 -0.924 0.000 0.976 29 V CB 1.360 32.641 31.823 -0.903 0.000 1.038 29 V HN 0.821 nan 8.190 nan 0.000 0.446 30 Y N 0.320 120.367 120.300 -0.422 0.000 2.433 30 Y HA 0.726 5.276 4.550 -0.000 0.000 0.337 30 Y C -0.204 175.623 175.900 -0.121 0.000 1.026 30 Y CA -0.565 57.408 58.100 -0.211 0.000 1.037 30 Y CB 2.086 40.406 38.460 -0.233 0.000 1.245 30 Y HN 0.899 nan 8.280 nan 0.000 0.443 31 E N 5.115 125.471 120.200 0.260 0.000 2.293 31 E HA 0.806 5.155 4.350 -0.000 0.000 0.270 31 E C -1.270 175.483 176.600 0.255 0.000 0.879 31 E CA -0.940 55.656 56.400 0.326 0.000 0.756 31 E CB 1.695 31.726 29.700 0.553 0.000 1.208 31 E HN 0.711 nan 8.360 nan 0.000 0.428 32 M N 0.849 120.591 119.600 0.237 0.000 2.562 32 M HA 0.425 4.905 4.480 -0.000 0.000 0.281 32 M C -1.676 174.717 176.300 0.156 0.000 1.195 32 M CA -0.746 54.610 55.300 0.093 0.000 0.888 32 M CB 2.043 34.639 32.600 -0.007 0.000 1.731 32 M HN 0.272 nan 8.290 nan 0.000 0.493 33 T N 2.429 117.035 114.554 0.087 0.000 2.767 33 T HA 0.644 4.993 4.350 -0.000 0.000 0.284 33 T C -0.331 174.401 174.700 0.053 0.000 0.973 33 T CA -0.424 61.754 62.100 0.129 0.000 0.996 33 T CB 1.416 70.389 68.868 0.175 0.000 0.927 33 T HN 0.486 nan 8.240 nan 0.000 0.456 34 V N 2.309 122.260 119.914 0.061 0.000 2.667 34 V HA 0.681 4.800 4.120 -0.000 0.000 0.308 34 V C -0.079 176.011 176.094 -0.008 0.000 1.048 34 V CA -0.890 61.428 62.300 0.030 0.000 0.928 34 V CB 1.799 33.660 31.823 0.062 0.000 1.004 34 V HN 1.067 nan 8.190 nan 0.000 0.444 35 C N 4.322 123.601 119.300 -0.034 0.000 2.516 35 C HA 0.807 5.267 4.460 -0.000 0.000 0.338 35 C C -0.960 173.976 174.990 -0.090 0.000 1.132 35 C CA -0.164 58.819 59.018 -0.058 0.000 1.310 35 C CB 0.581 28.294 27.740 -0.046 0.000 1.898 35 C HN 0.731 nan 8.230 nan 0.000 0.452 36 V N 7.500 127.331 119.914 -0.139 0.000 2.443 36 V HA 0.501 4.620 4.120 -0.000 0.000 0.293 36 V C -0.405 175.522 176.094 -0.279 0.000 1.021 36 V CA -0.322 61.850 62.300 -0.213 0.000 0.848 36 V CB 1.581 33.232 31.823 -0.287 0.000 0.998 36 V HN 0.817 nan 8.190 nan 0.000 0.424 37 L N 6.064 127.159 121.223 -0.213 0.000 2.329 37 L HA 0.653 4.993 4.340 -0.000 0.000 0.279 37 L C -0.720 176.014 176.870 -0.226 0.000 1.014 37 L CA -0.547 54.170 54.840 -0.204 0.000 0.814 37 L CB 1.986 44.011 42.059 -0.056 0.000 1.257 37 L HN 0.430 nan 8.230 nan 0.000 0.424 38 L N 2.368 123.381 121.223 -0.350 0.000 2.322 38 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 38 L C -0.369 176.464 176.870 -0.061 0.000 1.012 38 L CA -0.641 54.016 54.840 -0.305 0.000 0.815 38 L CB 2.103 43.855 42.059 -0.511 0.000 1.295 38 L HN 0.565 nan 8.230 nan 0.000 0.438 39 E N -0.050 120.125 120.200 -0.042 0.000 2.340 39 E HA 0.744 5.093 4.350 -0.000 0.000 0.273 39 E C -0.646 175.962 176.600 0.013 0.000 0.891 39 E CA -0.525 55.907 56.400 0.054 0.000 0.757 39 E CB 2.904 32.671 29.700 0.113 0.000 1.231 39 E HN 0.790 nan 8.360 nan 0.000 0.439 40 G N 1.289 110.130 108.800 0.069 0.000 2.360 40 G HA2 0.008 3.968 3.960 -0.000 0.000 0.276 40 G HA3 0.008 3.968 3.960 -0.000 0.000 0.276 40 G C -1.268 173.722 174.900 0.150 0.000 1.256 40 G CA -0.863 44.285 45.100 0.079 0.000 0.890 40 G HN 0.425 nan 8.290 nan 0.000 0.486 41 E N 1.240 121.541 120.200 0.169 0.000 2.148 41 E HA 0.269 4.619 4.350 -0.000 0.000 0.308 41 E C 1.163 177.878 176.600 0.192 0.000 1.278 41 E CA -0.054 56.465 56.400 0.199 0.000 1.368 41 E CB -0.225 29.619 29.700 0.239 0.000 1.229 41 E HN 0.455 nan 8.360 nan 0.000 0.494 42 I N -2.416 118.251 120.570 0.161 0.000 4.082 42 I HA 0.197 4.367 4.170 -0.000 0.000 0.337 42 I C 0.803 177.027 176.117 0.178 0.000 1.352 42 I CA -0.206 61.179 61.300 0.141 0.000 1.097 42 I CB 0.364 38.421 38.000 0.095 0.000 1.048 42 I HN -0.005 nan 8.210 nan 0.000 0.393 43 E N 2.427 122.741 120.200 0.190 0.000 2.136 43 E HA -0.225 4.124 4.350 -0.000 0.000 0.202 43 E C 2.141 178.861 176.600 0.201 0.000 1.019 43 E CA 2.955 59.482 56.400 0.211 0.000 0.819 43 E CB -0.636 29.126 29.700 0.103 0.000 0.739 43 E HN 0.699 nan 8.360 nan 0.000 0.458 44 T N -1.055 113.565 114.554 0.109 0.000 2.803 44 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 44 T C 1.981 176.691 174.700 0.016 0.000 1.052 44 T CA 1.395 63.530 62.100 0.058 0.000 1.136 44 T CB -0.594 68.293 68.868 0.032 0.000 0.864 44 T HN 0.254 nan 8.240 nan 0.000 0.467 45 S N 0.851 116.525 115.700 -0.044 0.000 2.399 45 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 45 S C 1.750 176.221 174.600 -0.215 0.000 1.022 45 S CA 0.661 58.747 58.200 -0.191 0.000 0.983 45 S CB -0.835 62.146 63.200 -0.365 0.000 0.803 45 S HN 0.657 nan 8.310 nan 0.000 0.480 46 Y N 2.569 122.837 120.300 -0.053 0.000 2.201 46 Y HA -0.011 4.539 4.550 -0.000 0.000 0.292 46 Y C 3.427 179.309 175.900 -0.028 0.000 1.119 46 Y CA 1.302 59.376 58.100 -0.042 0.000 1.127 46 Y CB -1.006 37.433 38.460 -0.035 0.000 1.019 46 Y HN 0.465 nan 8.280 nan 0.000 0.514 47 T N -2.071 112.579 114.554 0.160 0.000 2.942 47 T HA -0.026 4.324 4.350 -0.000 0.000 0.265 47 T C 1.348 176.072 174.700 0.041 0.000 1.062 47 T CA 0.967 63.116 62.100 0.081 0.000 1.139 47 T CB 0.008 68.915 68.868 0.066 0.000 0.883 47 T HN 0.084 nan 8.240 nan 0.000 0.468 48 K N 0.634 121.050 120.400 0.027 0.000 2.402 48 K HA 0.598 4.918 4.320 -0.000 0.000 0.204 48 K C 1.020 177.612 176.600 -0.014 0.000 1.056 48 K CA 0.460 56.751 56.287 0.006 0.000 1.069 48 K CB 0.860 33.363 32.500 0.006 0.000 0.888 48 K HN 0.447 nan 8.250 nan 0.000 0.546 49 A N 2.515 125.316 122.820 -0.030 0.000 2.872 49 A HA -0.203 4.116 4.320 -0.000 0.000 0.273 49 A C -0.225 177.323 177.584 -0.061 0.000 1.442 49 A CA 1.139 53.141 52.037 -0.057 0.000 0.801 49 A CB -2.240 16.736 19.000 -0.041 0.000 1.031 49 A HN 0.422 nan 8.150 nan 0.000 0.582 50 D N -0.227 120.137 120.400 -0.059 0.000 2.380 50 D HA 0.489 5.129 4.640 -0.000 0.000 0.230 50 D C 1.002 177.256 176.300 -0.077 0.000 1.154 50 D CA -0.262 53.707 54.000 -0.052 0.000 0.859 50 D CB 0.325 41.107 40.800 -0.031 0.000 1.045 50 D HN 0.213 nan 8.370 nan 0.000 0.495 51 N N 1.440 120.096 118.700 -0.074 0.000 2.424 51 N HA -0.114 4.625 4.740 -0.000 0.000 0.178 51 N C 1.553 177.027 175.510 -0.059 0.000 1.060 51 N CA 0.367 53.366 53.050 -0.085 0.000 0.901 51 N CB 0.055 38.498 38.487 -0.074 0.000 0.979 51 N HN 0.512 nan 8.380 nan 0.000 0.451 52 S N 0.071 115.743 115.700 -0.047 0.000 2.493 52 S HA -0.102 4.368 4.470 -0.000 0.000 0.243 52 S C 1.635 176.199 174.600 -0.060 0.000 0.991 52 S CA 1.066 59.240 58.200 -0.044 0.000 0.957 52 S CB -0.567 62.607 63.200 -0.044 0.000 0.756 52 S HN 0.160 nan 8.310 nan 0.000 0.521 53 V N -2.480 117.408 119.914 -0.042 0.000 3.578 53 V HA 0.546 4.666 4.120 -0.000 0.000 0.290 53 V C 0.146 176.333 176.094 0.155 0.000 1.376 53 V CA -0.591 61.716 62.300 0.012 0.000 1.083 53 V CB -0.797 31.065 31.823 0.064 0.000 0.911 53 V HN 0.301 nan 8.190 nan 0.000 0.433 54 I N 1.293 121.878 120.570 0.024 0.000 2.312 54 I HA 0.328 4.497 4.170 -0.000 0.000 0.290 54 I C 0.008 176.164 176.117 0.065 0.000 1.008 54 I CA -0.332 60.961 61.300 -0.012 0.000 1.226 54 I CB 1.732 39.614 38.000 -0.197 0.000 1.371 54 I HN -0.085 nan 8.210 nan 0.000 0.468 55 V N 7.533 127.517 119.914 0.117 0.000 2.370 55 V HA 0.306 4.426 4.120 -0.000 0.000 0.257 55 V C 0.948 177.103 176.094 0.102 0.000 1.064 55 V CA -0.737 61.569 62.300 0.011 0.000 0.975 55 V CB 0.156 31.817 31.823 -0.271 0.000 1.067 55 V HN 0.881 nan 8.190 nan 0.000 0.485 56 A N 4.608 127.480 122.820 0.086 0.000 2.608 56 A HA 0.058 4.378 4.320 -0.000 0.000 0.239 56 A C 1.804 179.435 177.584 0.078 0.000 1.018 56 A CA 0.791 52.881 52.037 0.089 0.000 0.766 56 A CB -0.030 19.006 19.000 0.060 0.000 0.928 56 A HN 1.115 nan 8.150 nan 0.000 0.512 57 T N -0.175 114.431 114.554 0.088 0.000 2.759 57 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 57 T C 1.417 176.120 174.700 0.004 0.000 1.042 57 T CA 1.712 63.821 62.100 0.016 0.000 1.140 57 T CB -0.392 68.494 68.868 0.030 0.000 0.864 57 T HN 0.756 nan 8.240 nan 0.000 0.455 58 D N 1.136 121.553 120.400 0.029 0.000 2.149 58 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 58 D C 2.062 178.386 176.300 0.041 0.000 0.990 58 D CA 1.379 55.399 54.000 0.033 0.000 0.839 58 D CB -0.119 40.708 40.800 0.044 0.000 0.948 58 D HN 0.458 nan 8.370 nan 0.000 0.460 59 S N 0.081 115.816 115.700 0.058 0.000 2.406 59 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 59 S C 2.141 176.804 174.600 0.105 0.000 1.020 59 S CA 0.239 58.492 58.200 0.088 0.000 0.965 59 S CB 0.006 63.273 63.200 0.113 0.000 0.798 59 S HN 0.355 nan 8.310 nan 0.000 0.488 60 I N 1.595 122.207 120.570 0.070 0.000 2.394 60 I HA -0.170 3.999 4.170 -0.000 0.000 0.251 60 I C 2.489 178.618 176.117 0.021 0.000 1.136 60 I CA 1.074 62.429 61.300 0.092 0.000 1.425 60 I CB -0.235 37.699 38.000 -0.110 0.000 1.079 60 I HN 0.257 nan 8.210 nan 0.000 0.425 61 K N 1.241 121.604 120.400 -0.060 0.000 2.025 61 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 61 K C 1.944 178.383 176.600 -0.268 0.000 1.049 61 K CA 1.544 57.707 56.287 -0.207 0.000 0.933 61 K CB -0.032 32.376 32.500 -0.155 0.000 0.714 61 K HN 0.198 nan 8.250 nan 0.000 0.438 62 N N 0.619 119.289 118.700 -0.050 0.000 2.061 62 N HA -0.148 4.592 4.740 -0.000 0.000 0.193 62 N C 1.727 177.250 175.510 0.021 0.000 1.030 62 N CA 2.140 55.226 53.050 0.059 0.000 0.856 62 N CB -0.981 37.562 38.487 0.093 0.000 1.023 62 N HN 0.288 nan 8.380 nan 0.000 0.424 63 T N 1.824 116.379 114.554 0.000 0.000 2.737 63 T HA -0.066 4.283 4.350 -0.000 0.000 0.269 63 T C 2.089 176.729 174.700 -0.100 0.000 1.040 63 T CA 0.803 62.858 62.100 -0.076 0.000 1.142 63 T CB -0.223 68.600 68.868 -0.074 0.000 0.861 63 T HN 0.224 nan 8.240 nan 0.000 0.456 64 I N -0.276 120.243 120.570 -0.084 0.000 2.179 64 I HA -0.171 3.998 4.170 -0.000 0.000 0.242 64 I C 2.274 178.433 176.117 0.070 0.000 1.088 64 I CA 1.456 62.726 61.300 -0.051 0.000 1.357 64 I CB -0.418 37.484 38.000 -0.163 0.000 1.051 64 I HN 0.188 nan 8.210 nan 0.000 0.409 65 Y N 0.782 121.129 120.300 0.079 0.000 2.145 65 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 65 Y C 2.450 178.374 175.900 0.041 0.000 1.145 65 Y CA 1.107 59.245 58.100 0.063 0.000 1.148 65 Y CB -0.931 37.559 38.460 0.049 0.000 0.981 65 Y HN 0.096 nan 8.280 nan 0.000 0.507 66 I N -0.728 119.945 120.570 0.171 0.000 2.286 66 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 66 I C 2.081 178.222 176.117 0.039 0.000 1.115 66 I CA 1.741 63.086 61.300 0.073 0.000 1.392 66 I CB -0.527 37.483 38.000 0.016 0.000 1.065 66 I HN 0.205 nan 8.210 nan 0.000 0.418 67 T N 0.529 115.101 114.554 0.030 0.000 2.821 67 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 67 T C 2.034 176.869 174.700 0.225 0.000 1.046 67 T CA 1.278 63.414 62.100 0.060 0.000 1.139 67 T CB -0.267 68.596 68.868 -0.008 0.000 0.871 67 T HN 0.457 nan 8.240 nan 0.000 0.454 68 A N 1.652 124.618 122.820 0.243 0.000 1.969 68 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 68 A C 2.187 179.760 177.584 -0.018 0.000 1.169 68 A CA 1.674 53.720 52.037 0.014 0.000 0.635 68 A CB -0.412 18.554 19.000 -0.057 0.000 0.810 68 A HN 0.337 nan 8.150 nan 0.000 0.445 69 K N 0.448 120.872 120.400 0.040 0.000 2.057 69 K HA -0.102 4.217 4.320 -0.000 0.000 0.206 69 K C 1.676 178.282 176.600 0.010 0.000 1.050 69 K CA 1.949 58.249 56.287 0.022 0.000 0.935 69 K CB -0.360 32.162 32.500 0.037 0.000 0.715 69 K HN 0.585 nan 8.250 nan 0.000 0.439 70 Q N -0.024 119.787 119.800 0.018 0.000 2.319 70 Q HA 0.200 4.540 4.340 -0.000 0.000 0.202 70 Q C -0.382 175.624 176.000 0.010 0.000 0.896 70 Q CA -0.081 55.728 55.803 0.010 0.000 0.942 70 Q CB 0.477 29.218 28.738 0.005 0.000 1.083 70 Q HN 0.266 nan 8.270 nan 0.000 0.510 71 N N 0.659 119.369 118.700 0.015 0.000 2.571 71 N HA 0.406 5.145 4.740 -0.000 0.000 0.273 71 N C -2.982 172.494 175.510 -0.057 0.000 1.340 71 N CA -1.663 51.396 53.050 0.015 0.000 0.789 71 N CB 1.906 40.451 38.487 0.096 0.000 1.514 71 N HN -0.247 nan 8.380 nan 0.000 0.499 72 P HA 0.099 nan 4.420 nan 0.000 0.287 72 P C 0.972 178.103 177.300 -0.282 0.000 1.281 72 P CA -0.391 62.603 63.100 -0.177 0.000 0.781 72 P CB 0.797 32.416 31.700 -0.135 0.000 0.903 73 V N 0.433 120.032 119.914 -0.526 0.000 3.573 73 V HA 0.115 4.235 4.120 -0.000 0.000 0.270 73 V C 0.630 176.379 176.094 -0.574 0.000 1.221 73 V CA 0.746 62.560 62.300 -0.810 0.000 1.163 73 V CB -0.832 30.466 31.823 -0.875 0.000 0.847 73 V HN 0.551 nan 8.190 nan 0.000 0.468 74 T N 1.286 115.539 114.554 -0.501 0.000 2.912 74 T HA 0.639 4.989 4.350 -0.000 0.000 0.299 74 T C -3.024 171.539 174.700 -0.228 0.000 1.052 74 T CA -1.415 60.440 62.100 -0.407 0.000 0.996 74 T CB 2.058 70.557 68.868 -0.616 0.000 1.070 74 T HN 0.232 nan 8.240 nan 0.000 0.465 75 P HA 0.309 nan 4.420 nan 0.000 0.274 75 P C -2.007 175.185 177.300 -0.179 0.000 1.237 75 P CA -1.528 61.483 63.100 -0.148 0.000 0.793 75 P CB 0.216 31.889 31.700 -0.046 0.000 0.977 76 P HA -0.180 nan 4.420 nan 0.000 0.218 76 P C 0.972 178.174 177.300 -0.164 0.000 1.148 76 P CA 1.537 64.565 63.100 -0.120 0.000 0.822 76 P CB 0.194 31.816 31.700 -0.131 0.000 0.784 77 E N -0.148 119.845 120.200 -0.343 0.000 2.051 77 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 77 E C 2.060 178.374 176.600 -0.476 0.000 0.991 77 E CA 0.796 56.859 56.400 -0.561 0.000 0.799 77 E CB -1.132 27.790 29.700 -1.298 0.000 0.748 77 E HN 0.133 nan 8.360 nan 0.000 0.449 78 L N -0.050 120.926 121.223 -0.412 0.000 1.994 78 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 78 L C 2.075 178.885 176.870 -0.100 0.000 1.071 78 L CA 1.648 56.356 54.840 -0.220 0.000 0.745 78 L CB -0.604 41.383 42.059 -0.119 0.000 0.892 78 L HN 0.147 nan 8.230 nan 0.000 0.431 79 F N 0.675 120.502 119.950 -0.204 0.000 2.126 79 F HA -0.089 4.437 4.527 -0.000 0.000 0.299 79 F C 2.147 177.871 175.800 -0.126 0.000 1.096 79 F CA 1.615 59.520 58.000 -0.157 0.000 1.255 79 F CB -1.048 37.853 39.000 -0.165 0.000 0.997 79 F HN 0.156 nan 8.300 nan 0.000 0.479 80 G N -1.126 107.521 108.800 -0.256 0.000 2.408 80 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 80 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 80 G C 1.799 176.553 174.900 -0.243 0.000 1.150 80 G CA 0.879 45.799 45.100 -0.300 0.000 0.776 80 G HN 0.433 nan 8.290 nan 0.000 0.542 81 S N 0.554 116.136 115.700 -0.197 0.000 2.355 81 S HA -0.035 4.434 4.470 -0.000 0.000 0.222 81 S C 2.261 176.783 174.600 -0.131 0.000 1.031 81 S CA 0.828 58.945 58.200 -0.138 0.000 0.993 81 S CB -0.213 62.905 63.200 -0.137 0.000 0.859 81 S HN 0.362 nan 8.310 nan 0.000 0.453 82 I N 1.095 121.569 120.570 -0.161 0.000 2.142 82 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 82 I C 2.326 178.339 176.117 -0.174 0.000 1.078 82 I CA 0.833 62.051 61.300 -0.137 0.000 1.343 82 I CB -0.298 37.640 38.000 -0.103 0.000 1.046 82 I HN 0.232 nan 8.210 nan 0.000 0.405 83 L N 1.113 122.132 121.223 -0.339 0.000 2.042 83 L HA -0.113 4.226 4.340 -0.000 0.000 0.210 83 L C 2.295 179.156 176.870 -0.015 0.000 1.076 83 L CA 2.261 56.920 54.840 -0.302 0.000 0.749 83 L CB -1.533 40.201 42.059 -0.542 0.000 0.893 83 L HN 0.226 nan 8.230 nan 0.000 0.432 84 G N -2.109 106.672 108.800 -0.032 0.000 2.404 84 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 84 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 84 G C 1.426 176.379 174.900 0.088 0.000 1.174 84 G CA 1.067 46.203 45.100 0.060 0.000 0.780 84 G HN 0.418 nan 8.290 nan 0.000 0.537 85 T N 0.087 114.652 114.554 0.017 0.000 2.759 85 T HA -0.167 4.182 4.350 -0.000 0.000 0.269 85 T C 1.989 176.693 174.700 0.005 0.000 1.042 85 T CA 1.670 63.775 62.100 0.008 0.000 1.140 85 T CB -0.384 68.474 68.868 -0.017 0.000 0.864 85 T HN 0.604 nan 8.240 nan 0.000 0.455 86 H N 0.558 119.557 119.070 -0.118 0.000 2.289 86 H HA -0.133 4.422 4.556 -0.000 0.000 0.296 86 H C 1.806 177.012 175.328 -0.203 0.000 1.091 86 H CA 1.866 57.778 56.048 -0.226 0.000 1.274 86 H CB -0.546 28.975 29.762 -0.402 0.000 1.364 86 H HN 0.368 nan 8.280 nan 0.000 0.490 87 F N 0.571 120.539 119.950 0.031 0.000 2.102 87 F HA -0.148 4.378 4.527 -0.000 0.000 0.298 87 F C 2.646 178.448 175.800 0.003 0.000 1.105 87 F CA 1.539 59.573 58.000 0.058 0.000 1.239 87 F CB -0.579 38.450 39.000 0.049 0.000 0.991 87 F HN 0.360 nan 8.300 nan 0.000 0.474 88 I N -1.831 118.812 120.570 0.123 0.000 2.394 88 I HA -0.160 4.009 4.170 -0.000 0.000 0.251 88 I C 1.835 177.945 176.117 -0.011 0.000 1.136 88 I CA 1.612 62.936 61.300 0.039 0.000 1.425 88 I CB -0.629 37.386 38.000 0.024 0.000 1.079 88 I HN 0.166 nan 8.210 nan 0.000 0.425 89 E N 1.515 121.671 120.200 -0.075 0.000 2.060 89 E HA -0.179 4.171 4.350 -0.000 0.000 0.189 89 E C 2.047 178.526 176.600 -0.201 0.000 0.974 89 E CA 0.935 57.264 56.400 -0.118 0.000 0.808 89 E CB 0.005 29.626 29.700 -0.131 0.000 0.768 89 E HN 0.390 nan 8.360 nan 0.000 0.453 90 K N 0.385 120.563 120.400 -0.370 0.000 2.057 90 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 90 K C -0.180 176.056 176.600 -0.608 0.000 1.049 90 K CA 1.073 57.000 56.287 -0.600 0.000 0.931 90 K CB -0.038 31.856 32.500 -1.010 0.000 0.714 90 K HN -0.004 nan 8.250 nan 0.000 0.440 91 Y N 0.590 120.850 120.300 -0.066 0.000 2.341 91 Y HA 0.317 4.867 4.550 -0.000 0.000 0.337 91 Y C 0.609 176.526 175.900 0.029 0.000 1.014 91 Y CA -1.063 57.064 58.100 0.046 0.000 1.111 91 Y CB 1.508 40.035 38.460 0.111 0.000 1.194 91 Y HN -0.024 nan 8.280 nan 0.000 0.462 92 N N 1.064 119.895 118.700 0.218 0.000 2.463 92 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 92 N C 1.114 176.681 175.510 0.095 0.000 1.078 92 N CA 0.671 53.793 53.050 0.120 0.000 0.902 92 N CB -0.021 38.522 38.487 0.093 0.000 0.970 92 N HN 0.776 nan 8.380 nan 0.000 0.451 93 H N -0.883 118.136 119.070 -0.086 0.000 2.586 93 H HA 0.229 4.785 4.556 -0.000 0.000 0.273 93 H C 0.021 175.105 175.328 -0.407 0.000 0.997 93 H CA -0.385 55.553 56.048 -0.184 0.000 1.177 93 H CB 0.277 30.027 29.762 -0.020 0.000 1.471 93 H HN -0.091 nan 8.280 nan 0.000 0.538 94 I N 3.234 123.451 120.570 -0.588 0.000 2.304 94 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 94 I C 0.555 176.400 176.117 -0.453 0.000 1.018 94 I CA -0.430 60.576 61.300 -0.490 0.000 1.260 94 I CB 0.957 38.801 38.000 -0.260 0.000 1.390 94 I HN 0.308 nan 8.210 nan 0.000 0.475 95 H N 4.452 123.501 119.070 -0.035 0.000 2.885 95 H HA 0.475 5.031 4.556 -0.000 0.000 0.260 95 H C 0.349 175.650 175.328 -0.045 0.000 0.985 95 H CA 0.080 56.117 56.048 -0.017 0.000 1.210 95 H CB 1.406 31.170 29.762 0.002 0.000 1.466 95 H HN 0.599 nan 8.280 nan 0.000 0.493 96 A N 1.004 123.817 122.820 -0.012 0.000 2.427 96 A HA 0.721 5.041 4.320 -0.000 0.000 0.298 96 A C -1.032 176.364 177.584 -0.314 0.000 1.036 96 A CA -0.256 51.694 52.037 -0.145 0.000 0.701 96 A CB 1.466 20.411 19.000 -0.092 0.000 1.250 96 A HN 0.212 nan 8.150 nan 0.000 0.412 97 A N 2.499 125.063 122.820 -0.427 0.000 2.343 97 A HA 0.742 5.061 4.320 -0.000 0.000 0.308 97 A C -1.028 176.223 177.584 -0.555 0.000 1.092 97 A CA -0.544 51.242 52.037 -0.418 0.000 0.751 97 A CB 0.735 19.636 19.000 -0.165 0.000 1.203 97 A HN 0.829 nan 8.150 nan 0.000 0.452 98 H N 2.020 121.012 119.070 -0.129 0.000 2.551 98 H HA 0.456 5.012 4.556 -0.000 0.000 0.321 98 H C -1.083 174.170 175.328 -0.126 0.000 1.028 98 H CA -0.413 55.572 56.048 -0.105 0.000 1.215 98 H CB 1.536 31.242 29.762 -0.093 0.000 1.414 98 H HN 0.320 nan 8.280 nan 0.000 0.480 99 V N 4.049 123.953 119.914 -0.017 0.000 2.417 99 V HA 0.168 4.288 4.120 -0.000 0.000 0.291 99 V C 0.055 176.120 176.094 -0.048 0.000 1.024 99 V CA -0.731 61.532 62.300 -0.062 0.000 0.861 99 V CB 1.900 33.659 31.823 -0.105 0.000 0.985 99 V HN 0.702 nan 8.190 nan 0.000 0.436 100 N N 4.200 122.869 118.700 -0.052 0.000 2.354 100 N HA 0.690 5.430 4.740 -0.000 0.000 0.287 100 N C -1.277 174.204 175.510 -0.047 0.000 1.016 100 N CA -0.446 52.574 53.050 -0.050 0.000 0.871 100 N CB 1.285 39.743 38.487 -0.047 0.000 1.299 100 N HN 0.599 nan 8.380 nan 0.000 0.482 101 I N 2.772 123.309 120.570 -0.055 0.000 2.465 101 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 101 I C -0.804 175.258 176.117 -0.090 0.000 1.014 101 I CA -1.112 60.160 61.300 -0.047 0.000 1.093 101 I CB 2.047 40.037 38.000 -0.016 0.000 1.267 101 I HN 0.143 nan 8.210 nan 0.000 0.431 102 V N 4.933 124.773 119.914 -0.124 0.000 2.357 102 V HA 0.260 4.380 4.120 -0.000 0.000 0.284 102 V C -0.372 175.495 176.094 -0.379 0.000 1.018 102 V CA -0.533 61.630 62.300 -0.228 0.000 0.841 102 V CB 1.521 33.208 31.823 -0.227 0.000 0.991 102 V HN 0.808 nan 8.190 nan 0.000 0.437 103 C N 5.112 124.218 119.300 -0.324 0.000 2.246 103 C HA 0.464 4.924 4.460 -0.000 0.000 0.329 103 C C 0.595 175.390 174.990 -0.325 0.000 1.221 103 C CA -0.698 58.146 59.018 -0.290 0.000 1.697 103 C CB -1.160 26.464 27.740 -0.193 0.000 2.312 103 C HN 0.873 nan 8.230 nan 0.000 0.509 104 H N 1.279 120.307 119.070 -0.069 0.000 2.562 104 H HA 0.332 4.888 4.556 -0.000 0.000 0.352 104 H C 0.432 175.638 175.328 -0.202 0.000 1.125 104 H CA -0.023 55.931 56.048 -0.156 0.000 1.379 104 H CB 0.659 30.293 29.762 -0.214 0.000 1.464 104 H HN 0.501 nan 8.280 nan 0.000 0.563 105 R N 2.002 122.423 120.500 -0.130 0.000 2.298 105 R HA 0.086 4.425 4.340 -0.000 0.000 0.310 105 R C -0.912 175.241 176.300 -0.246 0.000 1.068 105 R CA 0.064 56.095 56.100 -0.116 0.000 0.957 105 R CB 0.586 30.862 30.300 -0.041 0.000 1.003 105 R HN 0.688 nan 8.270 nan 0.000 0.454 106 W N 2.392 123.711 121.300 0.032 0.000 2.237 106 W HA 0.162 4.821 4.660 -0.000 0.000 0.289 106 W C -0.499 176.080 176.519 0.101 0.000 0.988 106 W CA -0.642 56.713 57.345 0.016 0.000 1.671 106 W CB 1.824 31.174 29.460 -0.184 0.000 1.746 106 W HN 0.417 nan 8.180 nan 0.000 0.380 107 T N 2.040 116.854 114.554 0.433 0.000 2.884 107 T HA 0.163 4.513 4.350 -0.000 0.000 0.298 107 T C 0.453 175.420 174.700 0.445 0.000 0.998 107 T CA -0.296 62.022 62.100 0.364 0.000 1.124 107 T CB 0.743 69.751 68.868 0.233 0.000 0.931 107 T HN 0.180 nan 8.240 nan 0.000 0.531 108 R N 3.326 124.045 120.500 0.365 0.000 2.484 108 R HA 0.119 4.459 4.340 -0.000 0.000 0.293 108 R C 0.496 176.816 176.300 0.034 0.000 1.023 108 R CA -0.014 56.163 56.100 0.128 0.000 1.037 108 R CB 0.192 30.542 30.300 0.083 0.000 0.951 108 R HN 0.616 nan 8.270 nan 0.000 0.418 109 M N 2.576 122.130 119.600 -0.077 0.000 2.248 109 M HA -0.015 4.464 4.480 -0.000 0.000 0.337 109 M C -0.230 176.052 176.300 -0.030 0.000 1.121 109 M CA 0.801 56.071 55.300 -0.049 0.000 1.155 109 M CB 0.578 33.101 32.600 -0.129 0.000 1.514 109 M HN 0.437 nan 8.290 nan 0.000 0.452 110 D N 3.618 124.013 120.400 -0.009 0.000 2.461 110 D HA 0.380 5.020 4.640 -0.000 0.000 0.240 110 D C -0.784 175.513 176.300 -0.006 0.000 1.094 110 D CA -0.160 53.842 54.000 0.002 0.000 0.868 110 D CB 0.973 41.783 40.800 0.016 0.000 1.062 110 D HN 0.324 nan 8.370 nan 0.000 0.530 111 I N 1.874 122.443 120.570 -0.002 0.000 2.336 111 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 111 I C 0.650 176.770 176.117 0.005 0.000 0.991 111 I CA -0.320 60.977 61.300 -0.006 0.000 1.227 111 I CB 1.514 39.511 38.000 -0.005 0.000 1.366 111 I HN 0.293 nan 8.210 nan 0.000 0.466 112 D N 4.944 125.344 120.400 0.000 0.000 3.039 112 D HA -0.210 4.430 4.640 -0.000 0.000 0.222 112 D C 1.206 177.508 176.300 0.004 0.000 1.179 112 D CA 1.725 55.727 54.000 0.003 0.000 0.880 112 D CB -0.762 40.040 40.800 0.004 0.000 1.115 112 D HN 1.160 nan 8.370 nan 0.000 0.416 113 G N -0.444 108.359 108.800 0.006 0.000 2.176 113 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.232 113 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.232 113 G C 0.034 174.938 174.900 0.007 0.000 0.986 113 G CA 0.455 45.560 45.100 0.007 0.000 0.643 113 G HN 0.581 nan 8.290 nan 0.000 0.522 114 K N 0.671 121.073 120.400 0.005 0.000 2.376 114 K HA 0.605 4.925 4.320 -0.000 0.000 0.257 114 K C -3.012 173.586 176.600 -0.002 0.000 0.939 114 K CA -2.351 53.936 56.287 -0.001 0.000 0.809 114 K CB 3.162 35.657 32.500 -0.009 0.000 1.121 114 K HN 0.057 nan 8.250 nan 0.000 0.425 115 P HA -0.121 nan 4.420 nan 0.000 0.258 115 P C -0.439 176.835 177.300 -0.044 0.000 1.187 115 P CA 0.403 63.496 63.100 -0.012 0.000 0.767 115 P CB 0.258 31.954 31.700 -0.006 0.000 0.770 116 H N 6.444 125.418 119.070 -0.161 0.000 2.771 116 H HA 0.054 4.609 4.556 -0.000 0.000 0.364 116 H C -1.254 173.909 175.328 -0.275 0.000 1.133 116 H CA -0.975 54.928 56.048 -0.241 0.000 1.423 116 H CB 1.005 30.577 29.762 -0.317 0.000 1.425 116 H HN 0.308 nan 8.280 nan 0.000 0.606 117 P HA 0.000 nan 4.420 nan 0.000 0.239 117 P C 0.198 177.412 177.300 -0.143 0.000 1.188 117 P CA 1.108 64.031 63.100 -0.295 0.000 0.794 117 P CB 0.465 32.012 31.700 -0.255 0.000 0.937 118 H N -3.653 115.347 119.070 -0.116 0.000 3.204 118 H HA 0.458 5.013 4.556 -0.000 0.000 0.240 118 H C -0.989 174.199 175.328 -0.233 0.000 1.259 118 H CA -0.299 55.683 56.048 -0.110 0.000 0.991 118 H CB -0.114 29.665 29.762 0.029 0.000 2.583 118 H HN -0.245 nan 8.280 nan 0.000 0.638 119 S N 1.095 116.444 115.700 -0.585 0.000 2.532 119 S HA 0.636 5.106 4.470 -0.000 0.000 0.299 119 S C -1.172 172.938 174.600 -0.817 0.000 1.105 119 S CA -0.419 57.466 58.200 -0.525 0.000 1.018 119 S CB 1.055 63.940 63.200 -0.526 0.000 1.021 119 S HN 0.296 nan 8.310 nan 0.000 0.483 120 F N 2.275 122.195 119.950 -0.050 0.000 2.611 120 F HA 0.675 5.202 4.527 -0.000 0.000 0.324 120 F C -0.077 175.828 175.800 0.175 0.000 1.061 120 F CA -0.929 57.101 58.000 0.050 0.000 0.954 120 F CB 1.258 40.270 39.000 0.021 0.000 1.301 120 F HN 0.339 nan 8.300 nan 0.000 0.482 121 I N 1.376 122.260 120.570 0.523 0.000 2.647 121 I HA 0.475 4.645 4.170 -0.000 0.000 0.295 121 I C -0.882 175.503 176.117 0.448 0.000 1.078 121 I CA -1.104 60.467 61.300 0.450 0.000 1.048 121 I CB 1.874 40.007 38.000 0.222 0.000 1.239 121 I HN 0.656 nan 8.210 nan 0.000 0.421 122 R N 5.420 126.077 120.500 0.262 0.000 2.608 122 R HA 0.123 4.463 4.340 -0.000 0.000 0.277 122 R C 0.639 176.940 176.300 0.003 0.000 1.341 122 R CA -0.162 55.880 56.100 -0.096 0.000 1.199 122 R CB -0.022 30.050 30.300 -0.379 0.000 1.156 122 R HN 0.650 nan 8.270 nan 0.000 0.558 123 D N 0.697 121.128 120.400 0.051 0.000 2.348 123 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 123 D C -0.232 176.088 176.300 0.034 0.000 0.970 123 D CA 0.249 54.284 54.000 0.059 0.000 0.889 123 D CB 0.301 41.154 40.800 0.089 0.000 0.912 123 D HN 0.298 nan 8.370 nan 0.000 0.524 124 S N -1.195 114.510 115.700 0.009 0.000 2.552 124 S HA 0.235 4.705 4.470 -0.000 0.000 0.272 124 S C -0.615 173.978 174.600 -0.012 0.000 1.150 124 S CA -0.526 57.680 58.200 0.011 0.000 0.849 124 S CB 1.847 65.071 63.200 0.040 0.000 1.113 124 S HN -0.175 nan 8.310 nan 0.000 0.458 125 E N 1.600 121.797 120.200 -0.005 0.000 2.489 125 E HA 0.150 4.500 4.350 -0.000 0.000 0.193 125 E C 0.428 177.038 176.600 0.016 0.000 1.057 125 E CA 0.129 56.525 56.400 -0.007 0.000 0.866 125 E CB 0.082 29.777 29.700 -0.007 0.000 0.916 125 E HN 0.677 nan 8.360 nan 0.000 0.500 126 E N 1.332 121.550 120.200 0.030 0.000 2.414 126 E HA -0.025 4.325 4.350 -0.000 0.000 0.263 126 E C -0.421 176.217 176.600 0.065 0.000 1.000 126 E CA 0.214 56.648 56.400 0.056 0.000 0.914 126 E CB 0.458 30.210 29.700 0.086 0.000 0.948 126 E HN -0.216 nan 8.360 nan 0.000 0.444 127 K N 3.865 124.302 120.400 0.061 0.000 2.328 127 K HA 0.370 4.689 4.320 -0.000 0.000 0.246 127 K C -0.544 176.097 176.600 0.067 0.000 0.955 127 K CA -0.903 55.398 56.287 0.024 0.000 0.817 127 K CB 1.970 34.451 32.500 -0.032 0.000 1.208 127 K HN 0.526 nan 8.250 nan 0.000 0.432 128 R N 2.042 122.545 120.500 0.006 0.000 2.343 128 R HA 0.293 4.633 4.340 -0.000 0.000 0.320 128 R C -0.974 175.275 176.300 -0.084 0.000 0.956 128 R CA -0.241 55.869 56.100 0.017 0.000 0.836 128 R CB 0.607 30.808 30.300 -0.165 0.000 1.151 128 R HN 0.721 nan 8.270 nan 0.000 0.450 129 N N 1.685 120.337 118.700 -0.081 0.000 2.545 129 N HA 0.617 5.357 4.740 -0.000 0.000 0.289 129 N C -1.463 173.966 175.510 -0.136 0.000 1.279 129 N CA -0.869 52.111 53.050 -0.118 0.000 0.824 129 N CB 2.306 40.725 38.487 -0.112 0.000 1.395 129 N HN 0.335 nan 8.380 nan 0.000 0.526 130 V N -2.945 116.897 119.914 -0.121 0.000 2.924 130 V HA 0.507 4.627 4.120 -0.000 0.000 0.300 130 V C -1.590 174.450 176.094 -0.089 0.000 1.227 130 V CA -0.812 61.419 62.300 -0.114 0.000 0.954 130 V CB 1.642 33.397 31.823 -0.113 0.000 1.055 130 V HN 0.774 nan 8.190 nan 0.000 0.429 131 Q N 2.591 122.348 119.800 -0.072 0.000 2.339 131 Q HA 0.740 5.080 4.340 -0.000 0.000 0.268 131 Q C -1.845 174.146 176.000 -0.015 0.000 1.027 131 Q CA -0.566 55.210 55.803 -0.045 0.000 0.759 131 Q CB 2.162 30.873 28.738 -0.045 0.000 1.244 131 Q HN 0.873 nan 8.270 nan 0.000 0.464 132 V N 4.181 124.085 119.914 -0.017 0.000 2.417 132 V HA 0.378 4.497 4.120 -0.000 0.000 0.291 132 V C -0.627 175.479 176.094 0.019 0.000 1.024 132 V CA -0.657 61.640 62.300 -0.006 0.000 0.861 132 V CB 1.738 33.528 31.823 -0.055 0.000 0.985 132 V HN 0.751 nan 8.190 nan 0.000 0.436 133 D N 3.942 124.370 120.400 0.048 0.000 2.440 133 D HA 0.386 5.025 4.640 -0.000 0.000 0.239 133 D C -0.756 175.540 176.300 -0.007 0.000 1.084 133 D CA -0.135 53.897 54.000 0.053 0.000 0.843 133 D CB 2.475 43.370 40.800 0.158 0.000 1.097 133 D HN 0.259 nan 8.370 nan 0.000 0.531 134 V N 2.865 122.726 119.914 -0.088 0.000 2.328 134 V HA 0.271 4.391 4.120 -0.000 0.000 0.278 134 V C 0.204 176.250 176.094 -0.079 0.000 1.021 134 V CA -0.692 61.575 62.300 -0.055 0.000 0.838 134 V CB 1.580 33.377 31.823 -0.044 0.000 0.999 134 V HN 0.245 nan 8.190 nan 0.000 0.447 135 V N 3.469 123.370 119.914 -0.021 0.000 2.448 135 V HA 0.371 4.490 4.120 -0.000 0.000 0.295 135 V C 0.265 176.376 176.094 0.027 0.000 1.025 135 V CA -0.922 61.377 62.300 -0.002 0.000 0.859 135 V CB 1.671 33.507 31.823 0.020 0.000 0.988 135 V HN 0.905 nan 8.190 nan 0.000 0.431 136 E N 2.944 123.175 120.200 0.052 0.000 2.606 136 E HA 0.270 4.620 4.350 -0.000 0.000 0.248 136 E C 1.330 177.958 176.600 0.046 0.000 1.005 136 E CA 1.250 57.692 56.400 0.069 0.000 0.946 136 E CB 0.076 29.864 29.700 0.146 0.000 0.928 136 E HN 1.140 nan 8.360 nan 0.000 0.494 137 G N 4.264 113.086 108.800 0.038 0.000 2.176 137 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.253 137 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.253 137 G C 0.911 175.827 174.900 0.026 0.000 0.979 137 G CA 0.606 45.722 45.100 0.027 0.000 0.641 137 G HN 0.591 nan 8.290 nan 0.000 0.530 138 K N -0.185 120.233 120.400 0.030 0.000 2.373 138 K HA 0.501 4.820 4.320 -0.000 0.000 0.200 138 K C 1.450 178.075 176.600 0.041 0.000 1.054 138 K CA 1.044 57.349 56.287 0.031 0.000 1.065 138 K CB 0.738 33.255 32.500 0.028 0.000 0.886 138 K HN 1.520 nan 8.250 nan 0.000 0.546 139 G N 1.008 109.837 108.800 0.048 0.000 2.587 139 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.212 139 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.212 139 G C -0.911 174.035 174.900 0.076 0.000 1.327 139 G CA -0.730 44.412 45.100 0.069 0.000 0.898 139 G HN 0.062 nan 8.290 nan 0.000 0.551 140 I N 1.152 121.795 120.570 0.122 0.000 2.418 140 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 140 I C -1.096 175.120 176.117 0.165 0.000 1.008 140 I CA -0.669 60.712 61.300 0.134 0.000 1.104 140 I CB 1.914 40.005 38.000 0.151 0.000 1.264 140 I HN 0.302 nan 8.210 nan 0.000 0.438 141 D N 7.800 128.269 120.400 0.115 0.000 2.280 141 D HA 0.539 5.179 4.640 -0.000 0.000 0.236 141 D C -0.415 175.967 176.300 0.136 0.000 1.082 141 D CA -0.046 54.020 54.000 0.109 0.000 0.834 141 D CB 2.219 43.063 40.800 0.073 0.000 1.100 141 D HN 0.281 nan 8.370 nan 0.000 0.486 142 I N 1.860 122.556 120.570 0.210 0.000 2.433 142 I HA 0.287 4.456 4.170 -0.000 0.000 0.292 142 I C 0.188 176.473 176.117 0.281 0.000 1.001 142 I CA -0.685 60.755 61.300 0.233 0.000 1.119 142 I CB 1.754 39.917 38.000 0.272 0.000 1.289 142 I HN -0.129 nan 8.210 nan 0.000 0.438 143 K N 4.154 124.627 120.400 0.121 0.000 2.507 143 K HA 0.473 4.793 4.320 -0.000 0.000 0.253 143 K C -0.908 175.608 176.600 -0.139 0.000 0.969 143 K CA -0.295 55.989 56.287 -0.005 0.000 0.908 143 K CB 1.626 34.092 32.500 -0.058 0.000 1.127 143 K HN 0.551 nan 8.250 nan 0.000 0.437 144 S N 1.028 116.535 115.700 -0.322 0.000 2.616 144 S HA 0.584 5.053 4.470 -0.000 0.000 0.277 144 S C -0.594 173.264 174.600 -1.236 0.000 1.234 144 S CA -0.711 57.105 58.200 -0.640 0.000 1.028 144 S CB 1.325 64.232 63.200 -0.487 0.000 0.988 144 S HN 0.696 nan 8.310 nan 0.000 0.522 145 S N 0.532 115.670 115.700 -0.936 0.000 2.578 145 S HA 0.595 5.065 4.470 -0.000 0.000 0.272 145 S C -1.493 172.993 174.600 -0.191 0.000 1.145 145 S CA -1.131 56.610 58.200 -0.764 0.000 0.835 145 S CB 0.319 63.264 63.200 -0.425 0.000 1.104 145 S HN 0.692 nan 8.310 nan 0.000 0.458 146 L N -0.324 120.913 121.223 0.023 0.000 2.342 146 L HA 1.050 5.390 4.340 -0.000 0.000 0.271 146 L C -0.248 176.667 176.870 0.076 0.000 1.008 146 L CA -0.460 54.500 54.840 0.199 0.000 0.818 146 L CB 1.682 43.935 42.059 0.324 0.000 1.296 146 L HN 1.227 nan 8.230 nan 0.000 0.427 147 S N -0.327 115.417 115.700 0.073 0.000 2.588 147 S HA 0.751 5.221 4.470 -0.000 0.000 0.269 147 S C 0.322 174.942 174.600 0.033 0.000 1.157 147 S CA -0.067 58.151 58.200 0.030 0.000 0.824 147 S CB 1.061 64.260 63.200 -0.001 0.000 1.126 147 S HN 2.383 nan 8.310 nan 0.000 0.464 148 G N -0.064 108.744 108.800 0.013 0.000 2.136 148 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.242 148 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.242 148 G C -0.250 174.653 174.900 0.005 0.000 0.989 148 G CA 0.274 45.379 45.100 0.008 0.000 0.682 148 G HN 1.508 nan 8.290 nan 0.000 0.522 149 L N 2.475 123.698 121.223 0.000 0.000 2.282 149 L HA 0.681 5.021 4.340 -0.000 0.000 0.287 149 L C 0.341 177.171 176.870 -0.067 0.000 1.075 149 L CA -0.133 54.694 54.840 -0.021 0.000 0.839 149 L CB 0.697 42.748 42.059 -0.013 0.000 1.219 149 L HN 0.082 nan 8.230 nan 0.000 0.434 150 T N 5.248 119.760 114.554 -0.070 0.000 2.799 150 T HA 0.676 5.026 4.350 -0.000 0.000 0.286 150 T C -0.367 174.245 174.700 -0.147 0.000 0.973 150 T CA -0.255 61.786 62.100 -0.098 0.000 1.035 150 T CB 1.292 70.128 68.868 -0.054 0.000 0.932 150 T HN 0.552 nan 8.240 nan 0.000 0.469 151 V N 1.767 121.537 119.914 -0.240 0.000 3.159 151 V HA 0.910 5.030 4.120 -0.000 0.000 0.308 151 V C -1.353 174.612 176.094 -0.216 0.000 1.190 151 V CA -1.185 60.928 62.300 -0.313 0.000 1.037 151 V CB 2.144 33.549 31.823 -0.697 0.000 1.060 151 V HN 0.860 nan 8.190 nan 0.000 0.437 152 L N 2.070 123.276 121.223 -0.028 0.000 2.565 152 L HA 0.687 5.027 4.340 -0.000 0.000 0.261 152 L C -1.116 175.856 176.870 0.170 0.000 0.932 152 L CA -0.537 54.347 54.840 0.073 0.000 0.878 152 L CB 2.018 44.024 42.059 -0.088 0.000 1.333 152 L HN 1.046 nan 8.230 nan 0.000 0.409 153 K N 1.701 122.194 120.400 0.156 0.000 2.323 153 K HA 0.432 4.752 4.320 -0.000 0.000 0.259 153 K C 0.214 176.754 176.600 -0.100 0.000 0.947 153 K CA -0.300 55.986 56.287 -0.003 0.000 0.819 153 K CB 1.881 34.279 32.500 -0.170 0.000 1.109 153 K HN 0.557 nan 8.250 nan 0.000 0.429 154 S N 1.128 116.766 115.700 -0.103 0.000 2.515 154 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 154 S C 0.871 175.411 174.600 -0.100 0.000 0.987 154 S CA 0.816 58.935 58.200 -0.134 0.000 0.936 154 S CB -0.216 62.927 63.200 -0.095 0.000 0.766 154 S HN 0.839 nan 8.310 nan 0.000 0.528 155 T N 0.060 114.569 114.554 -0.075 0.000 2.630 155 T HA 0.419 4.769 4.350 -0.000 0.000 0.300 155 T C -1.401 173.268 174.700 -0.052 0.000 1.261 155 T CA -0.374 61.703 62.100 -0.039 0.000 1.060 155 T CB 0.106 68.970 68.868 -0.006 0.000 1.670 155 T HN 0.008 nan 8.240 nan 0.000 0.473 156 N N 0.204 118.895 118.700 -0.015 0.000 2.738 156 N HA -0.114 4.626 4.740 -0.000 0.000 0.249 156 N C -1.191 174.292 175.510 -0.045 0.000 1.047 156 N CA 1.428 54.465 53.050 -0.022 0.000 0.707 156 N CB -1.207 37.247 38.487 -0.055 0.000 0.937 156 N HN 0.746 nan 8.380 nan 0.000 0.545 157 S N -0.502 115.195 115.700 -0.004 0.000 2.543 157 S HA 0.700 5.170 4.470 -0.000 0.000 0.271 157 S C -1.383 173.255 174.600 0.063 0.000 1.148 157 S CA -0.659 57.537 58.200 -0.006 0.000 0.914 157 S CB 1.147 64.317 63.200 -0.051 0.000 1.096 157 S HN 0.243 nan 8.310 nan 0.000 0.471 158 Q N 1.987 121.834 119.800 0.077 0.000 2.495 158 Q HA 0.708 5.048 4.340 -0.000 0.000 0.287 158 Q C -1.814 174.248 176.000 0.104 0.000 1.078 158 Q CA -0.784 55.083 55.803 0.108 0.000 0.793 158 Q CB 2.160 30.995 28.738 0.163 0.000 1.459 158 Q HN 0.546 nan 8.270 nan 0.000 0.422 159 F N 2.747 122.628 119.950 -0.115 0.000 2.941 159 F HA 0.604 5.131 4.527 -0.000 0.000 0.359 159 F C -1.998 173.800 175.800 -0.002 0.000 1.231 159 F CA -0.326 57.583 58.000 -0.151 0.000 1.089 159 F CB 1.008 39.950 39.000 -0.096 0.000 1.407 159 F HN 0.650 nan 8.300 nan 0.000 0.538 160 W N 3.235 124.221 121.300 -0.523 0.000 3.074 160 W HA 0.585 5.244 4.660 -0.000 0.000 0.332 160 W C 0.242 176.467 176.519 -0.490 0.000 1.253 160 W CA -1.380 55.622 57.345 -0.571 0.000 1.180 160 W CB 1.094 29.931 29.460 -1.039 0.000 1.445 160 W HN 1.132 nan 8.180 nan 0.000 0.573 161 G N 0.919 109.585 108.800 -0.224 0.000 2.141 161 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.242 161 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.242 161 G C -0.349 174.354 174.900 -0.328 0.000 0.982 161 G CA 0.256 45.252 45.100 -0.173 0.000 0.662 161 G HN 0.891 nan 8.290 nan 0.000 0.527 162 F N -0.775 118.971 119.950 -0.341 0.000 2.375 162 F HA 0.740 5.267 4.527 -0.000 0.000 0.313 162 F C 0.910 176.652 175.800 -0.096 0.000 1.176 162 F CA -2.023 55.821 58.000 -0.261 0.000 1.142 162 F CB 0.443 39.255 39.000 -0.314 0.000 1.275 162 F HN 0.080 nan 8.300 nan 0.000 0.544 163 L N 2.193 123.513 121.223 0.162 0.000 2.455 163 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 163 L C -0.309 176.652 176.870 0.153 0.000 1.174 163 L CA 0.057 54.958 54.840 0.102 0.000 0.869 163 L CB 0.158 42.281 42.059 0.107 0.000 1.130 163 L HN 0.674 nan 8.230 nan 0.000 0.474 164 R N 4.165 124.702 120.500 0.062 0.000 2.393 164 R HA 0.396 4.735 4.340 -0.000 0.000 0.315 164 R C -1.254 175.094 176.300 0.081 0.000 0.952 164 R CA -0.776 55.373 56.100 0.081 0.000 0.842 164 R CB 1.472 31.768 30.300 -0.006 0.000 1.163 164 R HN 0.680 nan 8.270 nan 0.000 0.450 165 D N 0.691 121.161 120.400 0.117 0.000 2.989 165 D HA -0.037 4.603 4.640 -0.000 0.000 0.284 165 D C 0.542 176.880 176.300 0.063 0.000 1.212 165 D CA -0.654 53.406 54.000 0.101 0.000 1.055 165 D CB 0.102 40.993 40.800 0.152 0.000 1.351 165 D HN 0.370 nan 8.370 nan 0.000 0.611 166 E N -0.578 119.613 120.200 -0.014 0.000 2.511 166 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 166 E C 0.117 176.516 176.600 -0.335 0.000 1.066 166 E CA 0.572 56.856 56.400 -0.193 0.000 0.871 166 E CB -0.464 29.060 29.700 -0.293 0.000 0.863 166 E HN 0.546 nan 8.360 nan 0.000 0.520 167 Y N 0.660 120.984 120.300 0.039 0.000 2.531 167 Y HA 0.252 4.802 4.550 -0.000 0.000 0.249 167 Y C 0.414 176.345 175.900 0.051 0.000 1.168 167 Y CA -0.163 57.959 58.100 0.038 0.000 1.226 167 Y CB 1.015 39.495 38.460 0.034 0.000 1.177 167 Y HN -0.145 nan 8.280 nan 0.000 0.527 168 T N -0.168 114.489 114.554 0.170 0.000 2.824 168 T HA 0.339 4.689 4.350 -0.000 0.000 0.280 168 T C 1.010 175.783 174.700 0.122 0.000 0.995 168 T CA 0.016 62.217 62.100 0.168 0.000 1.009 168 T CB 1.587 70.585 68.868 0.216 0.000 0.955 168 T HN 0.342 nan 8.240 nan 0.000 0.452 169 T N -0.206 114.420 114.554 0.119 0.000 3.029 169 T HA 0.207 4.556 4.350 -0.000 0.000 0.256 169 T C 0.466 175.230 174.700 0.106 0.000 0.914 169 T CA -0.426 61.725 62.100 0.085 0.000 0.880 169 T CB -0.182 68.712 68.868 0.044 0.000 1.246 169 T HN 0.297 nan 8.240 nan 0.000 0.523 170 L N 3.058 124.360 121.223 0.132 0.000 2.540 170 L HA 0.328 4.667 4.340 -0.000 0.000 0.276 170 L C 0.034 177.082 176.870 0.297 0.000 1.212 170 L CA 0.338 55.267 54.840 0.148 0.000 0.893 170 L CB 0.092 42.187 42.059 0.059 0.000 1.138 170 L HN 0.145 nan 8.230 nan 0.000 0.491 171 K N 4.176 124.718 120.400 0.237 0.000 2.144 171 K HA 0.277 4.597 4.320 -0.000 0.000 0.270 171 K C -0.283 176.535 176.600 0.364 0.000 1.005 171 K CA -0.569 55.874 56.287 0.260 0.000 0.932 171 K CB 0.764 33.370 32.500 0.176 0.000 1.021 171 K HN 0.605 nan 8.250 nan 0.000 0.462 172 E N 0.771 121.161 120.200 0.317 0.000 2.383 172 E HA 0.068 4.418 4.350 -0.000 0.000 0.264 172 E C -0.387 176.350 176.600 0.228 0.000 1.050 172 E CA 0.160 56.712 56.400 0.254 0.000 0.896 172 E CB 1.358 31.104 29.700 0.076 0.000 0.982 172 E HN 0.362 nan 8.360 nan 0.000 0.424 173 T N 1.513 116.118 114.554 0.085 0.000 2.923 173 T HA 0.247 4.596 4.350 -0.000 0.000 0.311 173 T C -0.847 173.890 174.700 0.062 0.000 1.183 173 T CA -0.644 61.586 62.100 0.216 0.000 1.020 173 T CB 0.663 69.675 68.868 0.239 0.000 1.165 173 T HN 0.581 nan 8.240 nan 0.000 0.482 174 W N 1.985 123.400 121.300 0.191 0.000 3.005 174 W HA 0.306 4.966 4.660 -0.000 0.000 0.374 174 W C -0.038 176.570 176.519 0.148 0.000 1.076 174 W CA -0.288 57.162 57.345 0.175 0.000 1.794 174 W CB 0.553 30.039 29.460 0.043 0.000 1.113 174 W HN 0.656 nan 8.180 nan 0.000 0.584 175 D N 0.614 121.185 120.400 0.285 0.000 2.861 175 D HA 0.280 4.920 4.640 -0.000 0.000 0.216 175 D C -0.675 175.720 176.300 0.160 0.000 1.323 175 D CA -0.119 53.996 54.000 0.192 0.000 0.917 175 D CB 1.170 42.077 40.800 0.178 0.000 1.582 175 D HN 0.008 nan 8.370 nan 0.000 0.576 176 R N 1.972 122.532 120.500 0.100 0.000 2.728 176 R HA 0.602 4.942 4.340 -0.000 0.000 0.274 176 R C -1.082 175.204 176.300 -0.024 0.000 1.030 176 R CA -0.949 55.193 56.100 0.069 0.000 0.876 176 R CB 0.513 30.877 30.300 0.106 0.000 1.259 176 R HN 0.217 nan 8.270 nan 0.000 0.468 177 I N 1.214 121.722 120.570 -0.103 0.000 2.581 177 I HA 0.255 4.424 4.170 -0.000 0.000 0.288 177 I C -0.514 175.535 176.117 -0.115 0.000 1.047 177 I CA -0.667 60.511 61.300 -0.203 0.000 1.374 177 I CB 1.305 39.048 38.000 -0.429 0.000 1.423 177 I HN 0.480 nan 8.210 nan 0.000 0.549 178 L N 6.062 127.222 121.223 -0.104 0.000 2.457 178 L HA 0.480 4.819 4.340 -0.000 0.000 0.266 178 L C -0.691 176.218 176.870 0.064 0.000 0.979 178 L CA 0.289 55.121 54.840 -0.014 0.000 0.857 178 L CB 1.465 43.522 42.059 -0.004 0.000 1.213 178 L HN 0.564 nan 8.230 nan 0.000 0.418 179 S N 3.071 118.771 115.700 0.002 0.000 2.566 179 S HA 0.918 5.388 4.470 -0.000 0.000 0.298 179 S C -0.707 173.873 174.600 -0.033 0.000 1.083 179 S CA -0.129 58.069 58.200 -0.004 0.000 0.978 179 S CB 1.801 64.990 63.200 -0.020 0.000 1.073 179 S HN 0.801 nan 8.310 nan 0.000 0.491 180 T N 1.867 116.368 114.554 -0.089 0.000 2.775 180 T HA 0.354 4.704 4.350 -0.000 0.000 0.320 180 T C -2.361 172.262 174.700 -0.127 0.000 1.597 180 T CA -0.598 61.439 62.100 -0.106 0.000 1.022 180 T CB 1.340 70.157 68.868 -0.085 0.000 1.485 180 T HN 0.619 nan 8.240 nan 0.000 0.494 181 D N 1.200 121.547 120.400 -0.088 0.000 2.181 181 D HA 0.600 5.240 4.640 -0.000 0.000 0.248 181 D C -0.534 175.736 176.300 -0.050 0.000 1.020 181 D CA -0.069 53.890 54.000 -0.070 0.000 0.891 181 D CB 1.883 42.656 40.800 -0.044 0.000 1.187 181 D HN 0.295 nan 8.370 nan 0.000 0.443 182 V N 2.137 122.030 119.914 -0.035 0.000 2.448 182 V HA 0.306 4.426 4.120 -0.000 0.000 0.295 182 V C -0.166 175.955 176.094 0.045 0.000 1.025 182 V CA -0.729 61.587 62.300 0.027 0.000 0.859 182 V CB 1.969 33.811 31.823 0.032 0.000 0.988 182 V HN 0.412 nan 8.190 nan 0.000 0.431 183 D N 3.703 124.141 120.400 0.064 0.000 2.462 183 D HA 0.637 5.276 4.640 -0.000 0.000 0.245 183 D C -0.610 175.661 176.300 -0.048 0.000 1.122 183 D CA 0.017 54.024 54.000 0.011 0.000 0.864 183 D CB 2.124 42.925 40.800 0.000 0.000 1.098 183 D HN 0.729 nan 8.370 nan 0.000 0.541 184 A N 2.524 125.275 122.820 -0.116 0.000 2.343 184 A HA 0.701 5.021 4.320 -0.000 0.000 0.316 184 A C -0.354 177.127 177.584 -0.173 0.000 1.104 184 A CA -0.455 51.386 52.037 -0.327 0.000 0.768 184 A CB 1.693 20.417 19.000 -0.460 0.000 1.213 184 A HN 0.344 nan 8.150 nan 0.000 0.456 185 T N 2.360 116.796 114.554 -0.196 0.000 2.881 185 T HA 0.586 4.936 4.350 -0.000 0.000 0.290 185 T C -1.178 173.480 174.700 -0.071 0.000 1.000 185 T CA -0.070 61.875 62.100 -0.258 0.000 0.978 185 T CB 0.634 69.374 68.868 -0.214 0.000 0.997 185 T HN 0.744 nan 8.240 nan 0.000 0.443 186 W N 2.403 123.596 121.300 -0.177 0.000 2.538 186 W HA 0.739 5.399 4.660 -0.000 0.000 0.322 186 W C -0.399 175.951 176.519 -0.280 0.000 1.028 186 W CA -1.216 55.970 57.345 -0.266 0.000 1.228 186 W CB 0.677 29.916 29.460 -0.367 0.000 1.356 186 W HN 0.506 nan 8.180 nan 0.000 0.452 187 Q N 3.023 122.769 119.800 -0.090 0.000 2.274 187 Q HA 0.346 4.686 4.340 -0.000 0.000 0.256 187 Q C -1.013 174.934 176.000 -0.087 0.000 0.927 187 Q CA -0.277 55.485 55.803 -0.068 0.000 0.939 187 Q CB 0.921 29.642 28.738 -0.028 0.000 1.201 187 Q HN 0.628 nan 8.270 nan 0.000 0.426 188 W N 2.991 124.332 121.300 0.069 0.000 2.283 188 W HA 0.316 4.976 4.660 -0.000 0.000 0.341 188 W C 0.285 176.684 176.519 -0.201 0.000 1.206 188 W CA -0.577 56.773 57.345 0.009 0.000 1.294 188 W CB 0.633 30.187 29.460 0.157 0.000 1.154 188 W HN 0.456 nan 8.180 nan 0.000 0.613 189 K N 3.087 123.454 120.400 -0.055 0.000 2.448 189 K HA -0.106 4.214 4.320 -0.000 0.000 0.278 189 K C 0.508 176.806 176.600 -0.503 0.000 1.009 189 K CA -0.284 55.863 56.287 -0.233 0.000 0.995 189 K CB 0.320 32.697 32.500 -0.205 0.000 0.917 189 K HN 0.531 nan 8.250 nan 0.000 0.481 190 N N 4.467 123.011 118.700 -0.259 0.000 2.374 190 N HA -0.089 4.651 4.740 -0.000 0.000 0.269 190 N C -1.161 174.218 175.510 -0.218 0.000 1.310 190 N CA 0.277 53.212 53.050 -0.191 0.000 0.877 190 N CB 0.123 38.578 38.487 -0.054 0.000 1.096 190 N HN 0.236 nan 8.380 nan 0.000 0.484 191 F N 1.813 121.818 119.950 0.091 0.000 2.396 191 F HA 0.102 4.628 4.527 -0.000 0.000 0.343 191 F C 2.045 177.883 175.800 0.063 0.000 1.104 191 F CA -0.655 57.396 58.000 0.085 0.000 1.161 191 F CB 1.268 40.322 39.000 0.090 0.000 1.146 191 F HN 0.553 nan 8.300 nan 0.000 0.522 192 S N 1.395 117.248 115.700 0.255 0.000 2.382 192 S HA 0.215 4.685 4.470 -0.000 0.000 0.228 192 S C 0.856 175.529 174.600 0.121 0.000 1.027 192 S CA 0.796 59.084 58.200 0.147 0.000 0.991 192 S CB -0.513 62.758 63.200 0.118 0.000 0.823 192 S HN 0.978 nan 8.310 nan 0.000 0.469 193 G N -0.887 107.991 108.800 0.129 0.000 2.441 193 G HA2 0.472 4.432 3.960 -0.000 0.000 0.294 193 G HA3 0.472 4.432 3.960 -0.000 0.000 0.294 193 G C -0.083 174.838 174.900 0.035 0.000 1.393 193 G CA -0.340 44.802 45.100 0.071 0.000 0.796 193 G HN 0.188 nan 8.290 nan 0.000 0.494 194 L N -0.005 121.219 121.223 0.002 0.000 2.189 194 L HA -0.155 4.184 4.340 -0.000 0.000 0.214 194 L C 2.911 179.751 176.870 -0.050 0.000 1.097 194 L CA 2.136 56.956 54.840 -0.034 0.000 0.764 194 L CB 0.003 42.042 42.059 -0.033 0.000 0.900 194 L HN 0.797 nan 8.230 nan 0.000 0.436 195 Q N -0.331 119.450 119.800 -0.032 0.000 2.083 195 Q HA -0.261 4.079 4.340 -0.000 0.000 0.198 195 Q C 2.018 177.978 176.000 -0.067 0.000 0.969 195 Q CA 1.546 57.323 55.803 -0.044 0.000 0.838 195 Q CB 0.017 28.739 28.738 -0.026 0.000 0.900 195 Q HN 0.509 nan 8.270 nan 0.000 0.436 196 E N -0.554 119.625 120.200 -0.034 0.000 2.153 196 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 196 E C 1.957 178.462 176.600 -0.159 0.000 0.988 196 E CA 1.046 57.430 56.400 -0.026 0.000 0.811 196 E CB 0.246 30.040 29.700 0.157 0.000 0.746 196 E HN 0.223 nan 8.360 nan 0.000 0.466 197 V N 1.015 120.780 119.914 -0.249 0.000 2.270 197 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 197 V C 2.352 178.340 176.094 -0.177 0.000 1.043 197 V CA 1.847 63.915 62.300 -0.387 0.000 1.014 197 V CB -0.512 31.131 31.823 -0.300 0.000 0.645 197 V HN 0.246 nan 8.190 nan 0.000 0.447 198 R N 0.998 121.422 120.500 -0.128 0.000 2.117 198 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 198 R C 2.401 178.625 176.300 -0.126 0.000 1.143 198 R CA 1.795 57.841 56.100 -0.091 0.000 0.968 198 R CB -0.609 29.645 30.300 -0.078 0.000 0.863 198 R HN 0.701 nan 8.270 nan 0.000 0.444 199 S N -0.984 114.592 115.700 -0.206 0.000 2.561 199 S HA -0.069 4.400 4.470 -0.000 0.000 0.225 199 S C 0.939 175.282 174.600 -0.428 0.000 0.977 199 S CA 0.709 58.728 58.200 -0.301 0.000 0.926 199 S CB -0.111 62.877 63.200 -0.354 0.000 0.769 199 S HN 0.486 nan 8.310 nan 0.000 0.533 200 H N -0.899 118.033 119.070 -0.229 0.000 2.923 200 H HA 0.411 4.967 4.556 -0.000 0.000 0.268 200 H C 1.469 176.485 175.328 -0.519 0.000 1.148 200 H CA -0.059 55.766 56.048 -0.372 0.000 1.146 200 H CB 0.634 30.085 29.762 -0.518 0.000 1.607 200 H HN 0.165 nan 8.280 nan 0.000 0.566 201 V N 1.919 121.754 119.914 -0.131 0.000 2.313 201 V HA -0.240 3.879 4.120 -0.000 0.000 0.253 201 V C -0.652 175.437 176.094 -0.007 0.000 1.070 201 V CA 2.192 64.524 62.300 0.053 0.000 1.057 201 V CB -0.883 30.988 31.823 0.079 0.000 0.653 201 V HN 0.392 nan 8.190 nan 0.000 0.450 202 P HA -0.108 nan 4.420 nan 0.000 0.222 202 P C 1.416 178.701 177.300 -0.023 0.000 1.147 202 P CA 1.190 64.282 63.100 -0.012 0.000 0.790 202 P CB -0.067 31.626 31.700 -0.012 0.000 0.780 203 K N -1.929 118.367 120.400 -0.173 0.000 2.366 203 K HA 0.010 4.329 4.320 -0.000 0.000 0.198 203 K C 1.481 178.076 176.600 -0.007 0.000 1.044 203 K CA 0.762 56.974 56.287 -0.126 0.000 0.973 203 K CB -0.308 32.067 32.500 -0.209 0.000 0.767 203 K HN 0.121 nan 8.250 nan 0.000 0.475 204 F N 1.728 121.752 119.950 0.123 0.000 2.098 204 F HA -0.121 4.406 4.527 -0.000 0.000 0.294 204 F C 1.896 177.903 175.800 0.345 0.000 1.107 204 F CA 1.096 59.237 58.000 0.234 0.000 1.234 204 F CB -0.556 38.468 39.000 0.040 0.000 1.002 204 F HN -0.035 nan 8.300 nan 0.000 0.472 205 D N 0.064 120.706 120.400 0.403 0.000 2.178 205 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 205 D C 2.283 178.814 176.300 0.384 0.000 0.974 205 D CA 1.258 55.468 54.000 0.349 0.000 0.841 205 D CB -0.579 40.346 40.800 0.208 0.000 0.953 205 D HN 0.209 nan 8.370 nan 0.000 0.478 206 A N 0.219 123.206 122.820 0.279 0.000 1.873 206 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 206 A C 2.343 180.035 177.584 0.180 0.000 1.186 206 A CA 1.860 54.017 52.037 0.201 0.000 0.616 206 A CB -0.853 18.225 19.000 0.130 0.000 0.823 206 A HN 0.188 nan 8.150 nan 0.000 0.442 207 T N -1.601 113.095 114.554 0.236 0.000 2.821 207 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 207 T C 1.460 176.120 174.700 -0.066 0.000 1.046 207 T CA 1.413 63.554 62.100 0.068 0.000 1.139 207 T CB -0.321 68.652 68.868 0.175 0.000 0.871 207 T HN 0.747 nan 8.240 nan 0.000 0.454 208 W N 2.217 123.587 121.300 0.116 0.000 2.355 208 W HA -0.080 4.579 4.660 -0.000 0.000 0.309 208 W C 2.485 179.012 176.519 0.014 0.000 1.206 208 W CA 1.211 58.664 57.345 0.180 0.000 1.284 208 W CB -0.579 29.131 29.460 0.415 0.000 1.145 208 W HN 0.215 nan 8.180 nan 0.000 0.502 209 A N 0.040 122.917 122.820 0.094 0.000 1.883 209 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 209 A C 1.925 179.338 177.584 -0.285 0.000 1.186 209 A CA 2.638 54.561 52.037 -0.191 0.000 0.624 209 A CB -1.465 17.602 19.000 0.112 0.000 0.822 209 A HN 0.344 nan 8.150 nan 0.000 0.444 210 T N 0.249 114.681 114.554 -0.204 0.000 2.708 210 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 210 T C 2.226 176.737 174.700 -0.315 0.000 1.037 210 T CA 1.734 63.702 62.100 -0.220 0.000 1.146 210 T CB -0.498 68.258 68.868 -0.188 0.000 0.865 210 T HN 0.619 nan 8.240 nan 0.000 0.435 211 A N 1.411 123.934 122.820 -0.495 0.000 1.933 211 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 211 A C 2.286 179.654 177.584 -0.361 0.000 1.175 211 A CA 1.843 53.553 52.037 -0.545 0.000 0.628 211 A CB -0.550 17.785 19.000 -1.108 0.000 0.814 211 A HN 0.429 nan 8.150 nan 0.000 0.444 212 R N -0.365 119.854 120.500 -0.468 0.000 2.090 212 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 212 R C 2.203 178.358 176.300 -0.242 0.000 1.110 212 R CA 1.516 57.380 56.100 -0.392 0.000 0.973 212 R CB -0.228 29.656 30.300 -0.694 0.000 0.869 212 R HN 0.730 nan 8.270 nan 0.000 0.440 213 E N -0.104 119.956 120.200 -0.235 0.000 2.107 213 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 213 E C 1.754 178.299 176.600 -0.093 0.000 0.982 213 E CA 1.093 57.411 56.400 -0.137 0.000 0.809 213 E CB 0.187 29.816 29.700 -0.119 0.000 0.756 213 E HN 0.195 nan 8.360 nan 0.000 0.459 214 V N 0.978 120.828 119.914 -0.107 0.000 2.307 214 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 214 V C 2.397 178.476 176.094 -0.025 0.000 1.045 214 V CA 2.149 64.408 62.300 -0.068 0.000 1.024 214 V CB -0.720 31.052 31.823 -0.085 0.000 0.651 214 V HN 0.383 nan 8.190 nan 0.000 0.449 215 T N 0.491 115.041 114.554 -0.006 0.000 2.635 215 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 215 T C 1.862 176.588 174.700 0.044 0.000 1.040 215 T CA 1.685 63.814 62.100 0.048 0.000 1.156 215 T CB -0.341 68.583 68.868 0.093 0.000 0.863 215 T HN 0.129 nan 8.240 nan 0.000 0.430 216 L N 1.142 122.372 121.223 0.011 0.000 1.994 216 L HA -0.006 4.333 4.340 -0.000 0.000 0.208 216 L C 2.428 179.351 176.870 0.088 0.000 1.071 216 L CA 1.753 56.618 54.840 0.042 0.000 0.745 216 L CB -1.057 41.000 42.059 -0.003 0.000 0.892 216 L HN 0.252 nan 8.230 nan 0.000 0.431 217 K N -1.063 119.358 120.400 0.035 0.000 2.026 217 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 217 K C 1.955 178.572 176.600 0.028 0.000 1.048 217 K CA 2.002 58.304 56.287 0.025 0.000 0.929 217 K CB -0.247 32.251 32.500 -0.004 0.000 0.713 217 K HN 0.224 nan 8.250 nan 0.000 0.439 218 T N 0.540 115.108 114.554 0.025 0.000 2.746 218 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 218 T C 1.355 176.067 174.700 0.020 0.000 1.039 218 T CA 1.376 63.480 62.100 0.007 0.000 1.142 218 T CB -0.417 68.442 68.868 -0.015 0.000 0.866 218 T HN 0.335 nan 8.240 nan 0.000 0.444 219 F N 2.287 122.200 119.950 -0.062 0.000 2.095 219 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 219 F C 2.429 178.202 175.800 -0.045 0.000 1.104 219 F CA 1.241 59.205 58.000 -0.059 0.000 1.232 219 F CB -0.636 38.330 39.000 -0.057 0.000 0.987 219 F HN 0.138 nan 8.300 nan 0.000 0.475 220 A N -0.223 122.604 122.820 0.011 0.000 1.930 220 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 220 A C 2.095 179.602 177.584 -0.128 0.000 1.175 220 A CA 1.819 53.809 52.037 -0.077 0.000 0.627 220 A CB -0.725 18.311 19.000 0.059 0.000 0.815 220 A HN 0.589 nan 8.150 nan 0.000 0.443 221 E N -0.489 119.662 120.200 -0.082 0.000 2.250 221 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 221 E C -0.226 176.325 176.600 -0.081 0.000 0.986 221 E CA 0.017 56.377 56.400 -0.067 0.000 0.849 221 E CB 0.044 29.723 29.700 -0.034 0.000 0.797 221 E HN 0.450 nan 8.360 nan 0.000 0.482 222 D N 1.457 121.793 120.400 -0.107 0.000 2.382 222 D HA -0.021 4.619 4.640 -0.000 0.000 0.259 222 D C -0.570 175.664 176.300 -0.110 0.000 1.224 222 D CA 0.155 54.099 54.000 -0.093 0.000 0.894 222 D CB 0.305 41.053 40.800 -0.087 0.000 1.127 222 D HN -0.098 nan 8.370 nan 0.000 0.487 223 N N 2.372 121.039 118.700 -0.055 0.000 2.955 223 N HA 0.150 4.890 4.740 -0.000 0.000 0.242 223 N C -1.409 174.106 175.510 0.009 0.000 1.123 223 N CA -0.452 52.580 53.050 -0.030 0.000 0.949 223 N CB 0.065 38.552 38.487 0.000 0.000 1.214 223 N HN 0.266 nan 8.380 nan 0.000 0.504 224 S N 0.566 116.259 115.700 -0.011 0.000 2.709 224 S HA 0.803 5.273 4.470 -0.000 0.000 0.302 224 S C 0.184 174.783 174.600 -0.002 0.000 1.127 224 S CA -0.619 57.586 58.200 0.008 0.000 0.905 224 S CB 1.471 64.660 63.200 -0.018 0.000 1.151 224 S HN 0.266 nan 8.310 nan 0.000 0.510 225 A N 0.197 122.985 122.820 -0.054 0.000 2.574 225 A HA 0.670 4.989 4.320 -0.000 0.000 0.283 225 A C 0.388 177.885 177.584 -0.145 0.000 1.270 225 A CA -0.258 51.682 52.037 -0.162 0.000 0.945 225 A CB -0.514 18.163 19.000 -0.539 0.000 1.127 225 A HN 0.856 nan 8.150 nan 0.000 0.522 226 S N -0.736 114.920 115.700 -0.072 0.000 2.737 226 S HA 0.332 4.802 4.470 -0.000 0.000 0.269 226 S C 0.682 175.268 174.600 -0.023 0.000 1.150 226 S CA -0.332 57.844 58.200 -0.040 0.000 1.077 226 S CB 1.109 64.259 63.200 -0.084 0.000 1.075 226 S HN 0.136 nan 8.310 nan 0.000 0.476 227 V N 5.199 125.107 119.914 -0.009 0.000 2.515 227 V HA -0.142 3.978 4.120 -0.000 0.000 0.250 227 V C 2.266 178.350 176.094 -0.017 0.000 1.058 227 V CA 1.985 64.275 62.300 -0.017 0.000 1.064 227 V CB -0.422 31.387 31.823 -0.023 0.000 0.675 227 V HN 0.792 nan 8.190 nan 0.000 0.461 228 Q N -0.022 119.772 119.800 -0.010 0.000 2.124 228 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 228 Q C 2.318 178.324 176.000 0.010 0.000 0.977 228 Q CA 1.908 57.710 55.803 -0.001 0.000 0.850 228 Q CB -0.554 28.180 28.738 -0.007 0.000 0.901 228 Q HN 0.660 nan 8.270 nan 0.000 0.429 229 A N -0.097 122.717 122.820 -0.010 0.000 1.930 229 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 229 A C 2.173 179.780 177.584 0.039 0.000 1.175 229 A CA 1.759 53.799 52.037 0.005 0.000 0.627 229 A CB -0.794 18.189 19.000 -0.029 0.000 0.815 229 A HN 0.367 nan 8.150 nan 0.000 0.443 230 T N 1.227 115.777 114.554 -0.006 0.000 2.674 230 T HA -0.186 4.164 4.350 -0.000 0.000 0.265 230 T C 1.984 176.635 174.700 -0.080 0.000 1.039 230 T CA 1.969 64.050 62.100 -0.032 0.000 1.150 230 T CB -0.483 68.361 68.868 -0.040 0.000 0.864 230 T HN 0.692 nan 8.240 nan 0.000 0.427 231 M N -0.190 119.338 119.600 -0.120 0.000 2.296 231 M HA 0.015 4.495 4.480 -0.000 0.000 0.265 231 M C 2.209 178.407 176.300 -0.169 0.000 1.064 231 M CA 1.570 56.686 55.300 -0.307 0.000 1.109 231 M CB -0.870 31.555 32.600 -0.293 0.000 1.396 231 M HN 0.168 nan 8.290 nan 0.000 0.430 232 Y N 1.923 122.152 120.300 -0.118 0.000 2.163 232 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 232 Y C 2.203 178.073 175.900 -0.051 0.000 1.136 232 Y CA 1.719 59.787 58.100 -0.054 0.000 1.147 232 Y CB -0.095 38.345 38.460 -0.034 0.000 0.987 232 Y HN 0.111 nan 8.280 nan 0.000 0.509 233 K N -0.367 120.048 120.400 0.025 0.000 2.152 233 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 233 K C 2.101 178.632 176.600 -0.114 0.000 1.048 233 K CA 1.891 58.151 56.287 -0.046 0.000 0.933 233 K CB -0.197 32.306 32.500 0.005 0.000 0.721 233 K HN 0.410 nan 8.250 nan 0.000 0.447 234 M N -0.009 119.509 119.600 -0.136 0.000 2.067 234 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 234 M C 2.443 178.726 176.300 -0.027 0.000 1.069 234 M CA 1.716 56.947 55.300 -0.114 0.000 1.117 234 M CB -0.346 32.073 32.600 -0.301 0.000 1.334 234 M HN 0.217 nan 8.290 nan 0.000 0.407 235 A N -0.046 122.767 122.820 -0.012 0.000 1.908 235 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 235 A C 1.940 179.438 177.584 -0.143 0.000 1.181 235 A CA 1.813 53.859 52.037 0.015 0.000 0.627 235 A CB -0.803 18.205 19.000 0.012 0.000 0.818 235 A HN 0.524 nan 8.150 nan 0.000 0.445 236 E N -0.657 119.377 120.200 -0.276 0.000 2.021 236 E HA -0.296 4.053 4.350 -0.000 0.000 0.200 236 E C 2.327 178.835 176.600 -0.153 0.000 1.015 236 E CA 1.800 58.041 56.400 -0.266 0.000 0.824 236 E CB -0.226 29.294 29.700 -0.299 0.000 0.762 236 E HN 0.744 nan 8.360 nan 0.000 0.454 237 Q N 0.253 119.978 119.800 -0.124 0.000 2.096 237 Q HA -0.223 4.117 4.340 -0.000 0.000 0.208 237 Q C 2.281 178.213 176.000 -0.112 0.000 0.993 237 Q CA 1.825 57.570 55.803 -0.098 0.000 0.862 237 Q CB -0.214 28.476 28.738 -0.081 0.000 0.915 237 Q HN 0.367 nan 8.270 nan 0.000 0.416 238 I N 0.202 120.697 120.570 -0.125 0.000 2.127 238 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 238 I C 2.211 178.222 176.117 -0.175 0.000 1.075 238 I CA 1.156 62.350 61.300 -0.177 0.000 1.334 238 I CB -0.365 37.514 38.000 -0.202 0.000 1.040 238 I HN 0.259 nan 8.210 nan 0.000 0.405 239 L N 0.542 121.678 121.223 -0.145 0.000 2.079 239 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 239 L C 2.751 179.558 176.870 -0.105 0.000 1.081 239 L CA 1.409 56.172 54.840 -0.128 0.000 0.752 239 L CB -0.590 41.403 42.059 -0.110 0.000 0.896 239 L HN 0.273 nan 8.230 nan 0.000 0.433 240 A N -0.568 122.196 122.820 -0.095 0.000 2.066 240 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 240 A C 2.245 179.790 177.584 -0.066 0.000 1.157 240 A CA 0.944 52.939 52.037 -0.070 0.000 0.670 240 A CB -0.284 18.678 19.000 -0.062 0.000 0.804 240 A HN 0.330 nan 8.150 nan 0.000 0.453 241 R N -1.671 118.777 120.500 -0.086 0.000 2.280 241 R HA 0.098 4.438 4.340 -0.000 0.000 0.195 241 R C -0.022 176.234 176.300 -0.074 0.000 0.935 241 R CA 0.353 56.406 56.100 -0.078 0.000 1.033 241 R CB 0.270 30.513 30.300 -0.095 0.000 0.964 241 R HN 0.398 nan 8.270 nan 0.000 0.489 242 Q N 0.290 120.034 119.800 -0.094 0.000 2.350 242 Q HA 0.095 4.434 4.340 -0.000 0.000 0.255 242 Q C -0.161 175.802 176.000 -0.062 0.000 0.951 242 Q CA -0.165 55.593 55.803 -0.074 0.000 0.751 242 Q CB 1.893 30.540 28.738 -0.153 0.000 1.296 242 Q HN -0.166 nan 8.270 nan 0.000 0.453 243 Q N 3.320 123.113 119.800 -0.012 0.000 2.291 243 Q HA 0.034 4.374 4.340 -0.000 0.000 0.205 243 Q C 0.743 176.748 176.000 0.008 0.000 0.970 243 Q CA 1.168 56.968 55.803 -0.005 0.000 0.876 243 Q CB 0.266 29.012 28.738 0.013 0.000 0.935 243 Q HN 0.712 nan 8.270 nan 0.000 0.455 244 L N 0.185 121.442 121.223 0.058 0.000 2.291 244 L HA 0.033 4.373 4.340 -0.000 0.000 0.214 244 L C 0.503 177.414 176.870 0.069 0.000 1.120 244 L CA 0.558 55.472 54.840 0.124 0.000 0.799 244 L CB -0.708 41.546 42.059 0.324 0.000 0.925 244 L HN 0.241 nan 8.230 nan 0.000 0.446 245 I N 0.303 120.808 120.570 -0.108 0.000 2.588 245 I HA -0.062 4.108 4.170 -0.000 0.000 0.283 245 I C 1.569 177.615 176.117 -0.117 0.000 1.119 245 I CA 0.579 61.736 61.300 -0.239 0.000 1.419 245 I CB 0.989 38.784 38.000 -0.341 0.000 1.394 245 I HN 0.247 nan 8.210 nan 0.000 0.562 246 E N 2.576 122.720 120.200 -0.093 0.000 2.206 246 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 246 E C 0.054 176.624 176.600 -0.050 0.000 0.935 246 E CA 0.565 56.931 56.400 -0.056 0.000 0.875 246 E CB 0.676 30.353 29.700 -0.039 0.000 0.841 246 E HN 0.802 nan 8.360 nan 0.000 0.477 247 T N -1.852 112.670 114.554 -0.053 0.000 2.923 247 T HA 0.528 4.878 4.350 -0.000 0.000 0.311 247 T C -0.770 173.914 174.700 -0.028 0.000 1.183 247 T CA -0.888 61.191 62.100 -0.034 0.000 1.020 247 T CB 2.022 70.880 68.868 -0.017 0.000 1.165 247 T HN -0.186 nan 8.240 nan 0.000 0.482 248 V N 2.192 122.098 119.914 -0.013 0.000 2.495 248 V HA 0.651 4.771 4.120 -0.000 0.000 0.298 248 V C -0.124 175.978 176.094 0.014 0.000 1.031 248 V CA -0.668 61.633 62.300 0.002 0.000 0.871 248 V CB 1.449 33.275 31.823 0.005 0.000 0.988 248 V HN 1.057 nan 8.190 nan 0.000 0.432 249 E N 3.018 123.195 120.200 -0.039 0.000 2.199 249 E HA 0.544 4.894 4.350 -0.000 0.000 0.265 249 E C -2.012 174.529 176.600 -0.097 0.000 0.882 249 E CA -0.555 55.834 56.400 -0.018 0.000 0.759 249 E CB 1.632 31.314 29.700 -0.030 0.000 1.148 249 E HN 0.623 nan 8.360 nan 0.000 0.412 250 Y N 1.496 121.814 120.300 0.030 0.000 2.429 250 Y HA 0.431 4.981 4.550 -0.000 0.000 0.342 250 Y C -0.213 175.696 175.900 0.015 0.000 1.004 250 Y CA -0.524 57.592 58.100 0.028 0.000 1.075 250 Y CB 2.515 40.993 38.460 0.029 0.000 1.214 250 Y HN 0.363 nan 8.280 nan 0.000 0.455 251 S N 4.387 120.196 115.700 0.182 0.000 2.721 251 S HA 0.529 4.999 4.470 -0.000 0.000 0.264 251 S C -1.657 172.995 174.600 0.085 0.000 1.161 251 S CA -0.589 57.669 58.200 0.096 0.000 1.113 251 S CB -0.047 63.177 63.200 0.040 0.000 1.079 251 S HN 0.570 nan 8.310 nan 0.000 0.479 252 L N 5.894 127.157 121.223 0.066 0.000 2.277 252 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 252 L C -2.550 174.315 176.870 -0.007 0.000 1.028 252 L CA -2.011 52.846 54.840 0.028 0.000 0.835 252 L CB 1.611 43.681 42.059 0.019 0.000 1.215 252 L HN 0.364 nan 8.230 nan 0.000 0.425 253 P HA 0.212 nan 4.420 nan 0.000 0.284 253 P C -0.768 176.484 177.300 -0.080 0.000 1.432 253 P CA -0.539 62.537 63.100 -0.040 0.000 0.929 253 P CB 0.632 32.312 31.700 -0.033 0.000 1.158 254 N N 2.866 121.495 118.700 -0.118 0.000 2.416 254 N HA 0.102 4.842 4.740 -0.000 0.000 0.246 254 N C 0.098 175.410 175.510 -0.330 0.000 1.260 254 N CA 0.441 53.354 53.050 -0.228 0.000 0.897 254 N CB 0.410 38.709 38.487 -0.313 0.000 1.110 254 N HN 0.227 nan 8.380 nan 0.000 0.439 255 K N 1.436 121.637 120.400 -0.331 0.000 2.376 255 K HA 0.347 4.667 4.320 -0.000 0.000 0.257 255 K C -0.961 175.482 176.600 -0.263 0.000 0.939 255 K CA -0.713 55.422 56.287 -0.254 0.000 0.809 255 K CB 1.666 34.146 32.500 -0.032 0.000 1.121 255 K HN 0.502 nan 8.250 nan 0.000 0.425 256 H N 1.917 120.962 119.070 -0.041 0.000 2.463 256 H HA 0.262 4.818 4.556 -0.000 0.000 0.332 256 H C -0.900 174.345 175.328 -0.138 0.000 1.127 256 H CA -0.325 55.710 56.048 -0.022 0.000 1.238 256 H CB 1.008 30.694 29.762 -0.126 0.000 1.478 256 H HN 0.464 nan 8.280 nan 0.000 0.499 257 Y N 1.934 122.278 120.300 0.074 0.000 2.326 257 Y HA 0.191 4.741 4.550 -0.000 0.000 0.331 257 Y C -0.470 175.697 175.900 0.446 0.000 0.962 257 Y CA -0.765 57.398 58.100 0.106 0.000 1.167 257 Y CB 0.699 39.144 38.460 -0.025 0.000 1.148 257 Y HN 0.408 nan 8.280 nan 0.000 0.463 258 F N 1.745 121.892 119.950 0.327 0.000 2.379 258 F HA 0.326 4.853 4.527 -0.000 0.000 0.332 258 F C 0.836 176.848 175.800 0.353 0.000 1.096 258 F CA -1.669 56.507 58.000 0.292 0.000 1.105 258 F CB 0.886 39.972 39.000 0.144 0.000 1.189 258 F HN 0.438 nan 8.300 nan 0.000 0.515 259 E N 2.208 122.651 120.200 0.404 0.000 2.383 259 E HA 0.291 4.641 4.350 -0.000 0.000 0.264 259 E C -0.753 175.865 176.600 0.029 0.000 1.050 259 E CA -0.145 56.286 56.400 0.051 0.000 0.896 259 E CB 1.081 30.804 29.700 0.038 0.000 0.982 259 E HN 0.365 nan 8.360 nan 0.000 0.424 260 I N 2.500 123.022 120.570 -0.080 0.000 2.390 260 I HA 0.082 4.252 4.170 -0.000 0.000 0.283 260 I C -0.418 175.707 176.117 0.013 0.000 1.016 260 I CA -0.674 60.634 61.300 0.013 0.000 1.151 260 I CB 1.271 39.286 38.000 0.026 0.000 1.293 260 I HN 0.349 nan 8.210 nan 0.000 0.458 261 D N 7.244 127.690 120.400 0.077 0.000 2.336 261 D HA 0.229 4.868 4.640 -0.000 0.000 0.249 261 D C 0.255 176.667 176.300 0.187 0.000 1.213 261 D CA 0.165 54.226 54.000 0.101 0.000 0.870 261 D CB 0.875 41.748 40.800 0.121 0.000 1.076 261 D HN 0.442 nan 8.370 nan 0.000 0.483 262 L N 2.926 124.159 121.223 0.017 0.000 2.910 262 L HA 0.104 4.443 4.340 -0.000 0.000 0.252 262 L C 2.050 178.676 176.870 -0.407 0.000 1.195 262 L CA -0.182 54.511 54.840 -0.245 0.000 1.003 262 L CB -0.015 41.895 42.059 -0.249 0.000 1.328 262 L HN 0.354 nan 8.230 nan 0.000 0.540 263 S N 0.437 116.062 115.700 -0.125 0.000 2.419 263 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 263 S C 1.738 176.295 174.600 -0.071 0.000 1.019 263 S CA 0.780 58.936 58.200 -0.073 0.000 0.982 263 S CB -0.548 62.669 63.200 0.029 0.000 0.789 263 S HN 0.724 nan 8.310 nan 0.000 0.490 264 W N 1.585 122.915 121.300 0.050 0.000 2.468 264 W HA 0.121 4.781 4.660 -0.000 0.000 0.262 264 W C 0.669 177.234 176.519 0.076 0.000 1.241 264 W CA 0.483 57.858 57.345 0.050 0.000 1.232 264 W CB -1.196 28.293 29.460 0.049 0.000 1.124 264 W HN 0.489 nan 8.180 nan 0.000 0.597 265 H N 2.060 120.649 119.070 -0.802 0.000 2.700 265 H HA 0.234 4.790 4.556 -0.000 0.000 0.269 265 H C 0.679 175.799 175.328 -0.347 0.000 1.222 265 H CA -0.472 55.159 56.048 -0.694 0.000 1.254 265 H CB -0.135 28.918 29.762 -1.181 0.000 1.413 265 H HN -0.024 nan 8.280 nan 0.000 0.507 266 K N 3.473 123.627 120.400 -0.410 0.000 3.130 266 K HA -0.235 4.085 4.320 -0.000 0.000 0.282 266 K C 0.902 177.406 176.600 -0.159 0.000 1.145 266 K CA 0.766 56.883 56.287 -0.284 0.000 0.831 266 K CB -1.586 30.703 32.500 -0.351 0.000 1.226 266 K HN 1.076 nan 8.250 nan 0.000 0.478 267 G N 0.195 108.917 108.800 -0.130 0.000 2.153 267 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.252 267 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.252 267 G C 0.069 174.921 174.900 -0.080 0.000 0.994 267 G CA 0.141 45.193 45.100 -0.079 0.000 0.698 267 G HN 0.206 nan 8.290 nan 0.000 0.521 268 L N 0.653 121.810 121.223 -0.110 0.000 2.640 268 L HA 0.199 4.539 4.340 -0.000 0.000 0.280 268 L C 0.578 177.403 176.870 -0.075 0.000 1.229 268 L CA 0.491 55.278 54.840 -0.089 0.000 0.919 268 L CB 0.458 42.453 42.059 -0.107 0.000 1.168 268 L HN 0.300 nan 8.230 nan 0.000 0.496 269 Q N 4.213 123.983 119.800 -0.050 0.000 2.360 269 Q HA 0.220 4.559 4.340 -0.000 0.000 0.254 269 Q C -0.055 175.920 176.000 -0.041 0.000 0.975 269 Q CA 0.079 55.861 55.803 -0.035 0.000 0.912 269 Q CB 0.779 29.505 28.738 -0.020 0.000 1.212 269 Q HN 0.535 nan 8.270 nan 0.000 0.452 270 N N 1.122 119.791 118.700 -0.050 0.000 2.387 270 N HA 0.028 4.768 4.740 -0.000 0.000 0.259 270 N C -1.326 174.124 175.510 -0.099 0.000 1.369 270 N CA 0.033 53.035 53.050 -0.081 0.000 0.867 270 N CB 0.838 39.263 38.487 -0.103 0.000 1.341 270 N HN 0.473 nan 8.380 nan 0.000 0.495 271 T N -3.707 110.821 114.554 -0.044 0.000 2.907 271 T HA 0.757 5.106 4.350 -0.000 0.000 0.292 271 T C 0.969 175.686 174.700 0.029 0.000 1.043 271 T CA -0.092 61.997 62.100 -0.018 0.000 1.003 271 T CB 1.717 70.590 68.868 0.008 0.000 1.084 271 T HN 0.229 nan 8.240 nan 0.000 0.483 272 G N 2.206 111.050 108.800 0.073 0.000 2.634 272 G HA2 -0.415 3.544 3.960 -0.000 0.000 0.309 272 G HA3 -0.415 3.544 3.960 -0.000 0.000 0.309 272 G C 0.862 175.823 174.900 0.101 0.000 1.265 272 G CA 0.932 46.096 45.100 0.106 0.000 0.998 272 G HN 1.081 nan 8.290 nan 0.000 0.551 273 K N 0.559 121.007 120.400 0.081 0.000 2.189 273 K HA -0.190 4.129 4.320 -0.000 0.000 0.207 273 K C 1.977 178.613 176.600 0.061 0.000 1.046 273 K CA 2.233 58.561 56.287 0.069 0.000 0.928 273 K CB -0.298 32.230 32.500 0.047 0.000 0.720 273 K HN 0.522 nan 8.250 nan 0.000 0.458 274 N N -0.502 118.225 118.700 0.044 0.000 2.230 274 N HA 0.128 4.868 4.740 -0.000 0.000 0.202 274 N C -0.789 174.729 175.510 0.012 0.000 1.119 274 N CA 0.016 53.081 53.050 0.026 0.000 0.851 274 N CB 1.031 39.522 38.487 0.007 0.000 0.990 274 N HN 0.106 nan 8.380 nan 0.000 0.497 275 A N 0.778 123.614 122.820 0.026 0.000 2.515 275 A HA 0.086 4.405 4.320 -0.000 0.000 0.263 275 A C 0.747 178.361 177.584 0.050 0.000 1.096 275 A CA 0.325 52.325 52.037 -0.060 0.000 0.769 275 A CB 0.228 19.224 19.000 -0.006 0.000 1.040 275 A HN 0.319 nan 8.150 nan 0.000 0.505 276 E N 1.571 121.745 120.200 -0.043 0.000 2.564 276 E HA 0.119 4.469 4.350 -0.000 0.000 0.203 276 E C -0.516 176.166 176.600 0.138 0.000 0.867 276 E CA 0.169 56.630 56.400 0.102 0.000 1.250 276 E CB 0.638 30.370 29.700 0.053 0.000 1.215 276 E HN 0.511 nan 8.360 nan 0.000 0.566 277 V N 2.498 122.391 119.914 -0.035 0.000 2.439 277 V HA 0.339 4.459 4.120 -0.000 0.000 0.282 277 V C -0.673 175.347 176.094 -0.123 0.000 1.039 277 V CA -0.192 62.127 62.300 0.031 0.000 0.913 277 V CB 0.526 32.351 31.823 0.004 0.000 0.983 277 V HN 0.041 nan 8.190 nan 0.000 0.460 278 F N 1.744 121.775 119.950 0.134 0.000 2.611 278 F HA 0.809 5.336 4.527 -0.000 0.000 0.324 278 F C 0.312 176.201 175.800 0.147 0.000 1.061 278 F CA -0.873 57.233 58.000 0.178 0.000 0.954 278 F CB 1.959 41.115 39.000 0.260 0.000 1.301 278 F HN 0.481 nan 8.300 nan 0.000 0.482 279 A N 2.517 125.538 122.820 0.334 0.000 2.293 279 A HA 0.708 5.028 4.320 -0.000 0.000 0.312 279 A C -2.837 174.724 177.584 -0.039 0.000 1.309 279 A CA -1.773 50.348 52.037 0.139 0.000 0.839 279 A CB 0.149 19.227 19.000 0.131 0.000 1.155 279 A HN 0.321 nan 8.150 nan 0.000 0.501 280 P HA 0.165 nan 4.420 nan 0.000 0.271 280 P C -0.729 176.294 177.300 -0.462 0.000 1.220 280 P CA 0.192 62.892 63.100 -0.667 0.000 0.768 280 P CB 0.656 31.988 31.700 -0.613 0.000 0.848 281 Q N 1.822 121.296 119.800 -0.543 0.000 2.314 281 Q HA 0.225 4.565 4.340 -0.000 0.000 0.259 281 Q C 0.851 176.687 176.000 -0.275 0.000 0.951 281 Q CA -0.145 55.407 55.803 -0.418 0.000 0.909 281 Q CB 1.369 29.736 28.738 -0.617 0.000 1.236 281 Q HN 0.376 nan 8.270 nan 0.000 0.444 282 S N 1.939 117.528 115.700 -0.185 0.000 2.402 282 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 282 S C 0.240 174.787 174.600 -0.088 0.000 1.021 282 S CA 1.392 59.518 58.200 -0.123 0.000 0.974 282 S CB 0.048 63.195 63.200 -0.088 0.000 0.800 282 S HN 0.801 nan 8.310 nan 0.000 0.484 283 D N -1.004 119.348 120.400 -0.079 0.000 2.694 283 D HA 0.437 5.077 4.640 -0.000 0.000 0.260 283 D C -3.171 173.112 176.300 -0.028 0.000 1.250 283 D CA -1.413 52.566 54.000 -0.035 0.000 0.763 283 D CB 0.218 41.005 40.800 -0.023 0.000 1.311 283 D HN -0.076 nan 8.370 nan 0.000 0.420 284 P HA 0.372 nan 4.420 nan 0.000 0.282 284 P C -1.070 176.287 177.300 0.096 0.000 1.287 284 P CA -0.681 62.437 63.100 0.029 0.000 0.792 284 P CB 0.493 32.207 31.700 0.024 0.000 1.163 285 N N -1.845 116.915 118.700 0.100 0.000 2.242 285 N HA 0.333 5.073 4.740 -0.000 0.000 0.292 285 N C -0.246 175.355 175.510 0.152 0.000 1.125 285 N CA -0.705 52.448 53.050 0.172 0.000 0.783 285 N CB 1.793 40.288 38.487 0.014 0.000 1.558 285 N HN 0.463 nan 8.380 nan 0.000 0.472 286 G N 0.210 109.165 108.800 0.260 0.000 2.483 286 G HA2 0.396 4.356 3.960 -0.000 0.000 0.248 286 G HA3 0.396 4.356 3.960 -0.000 0.000 0.248 286 G C -0.808 174.103 174.900 0.019 0.000 1.248 286 G CA -0.244 44.921 45.100 0.108 0.000 0.838 286 G HN 0.463 nan 8.290 nan 0.000 0.566 287 L N 2.143 123.371 121.223 0.008 0.000 2.404 287 L HA 0.651 4.991 4.340 -0.000 0.000 0.272 287 L C -1.045 175.825 176.870 0.001 0.000 0.980 287 L CA -0.950 53.890 54.840 -0.001 0.000 0.836 287 L CB 1.549 43.609 42.059 0.002 0.000 1.238 287 L HN 0.363 nan 8.230 nan 0.000 0.408 288 I N 4.834 125.406 120.570 0.004 0.000 2.474 288 I HA 0.531 4.701 4.170 -0.000 0.000 0.294 288 I C -0.153 175.984 176.117 0.033 0.000 1.005 288 I CA -0.218 61.090 61.300 0.013 0.000 1.113 288 I CB 1.739 39.743 38.000 0.006 0.000 1.289 288 I HN 0.452 nan 8.210 nan 0.000 0.436 289 K N 3.963 124.386 120.400 0.039 0.000 2.385 289 K HA 0.807 5.127 4.320 -0.000 0.000 0.248 289 K C -1.682 174.961 176.600 0.071 0.000 0.955 289 K CA -0.703 55.618 56.287 0.056 0.000 0.816 289 K CB 2.538 35.060 32.500 0.037 0.000 1.250 289 K HN 0.576 nan 8.250 nan 0.000 0.434 290 C N 1.031 120.391 119.300 0.100 0.000 2.931 290 C HA 0.438 4.897 4.460 -0.000 0.000 0.370 290 C C -1.190 173.870 174.990 0.116 0.000 1.071 290 C CA -0.182 58.906 59.018 0.117 0.000 1.266 290 C CB 1.611 29.444 27.740 0.155 0.000 1.691 290 C HN 0.816 nan 8.230 nan 0.000 0.511 291 T N 4.371 118.981 114.554 0.093 0.000 2.864 291 T HA 0.505 4.854 4.350 -0.000 0.000 0.299 291 T C -0.719 174.028 174.700 0.078 0.000 1.011 291 T CA -0.312 61.830 62.100 0.070 0.000 0.975 291 T CB 1.143 70.035 68.868 0.040 0.000 0.962 291 T HN 0.497 nan 8.240 nan 0.000 0.448 292 V N 3.192 123.148 119.914 0.070 0.000 2.384 292 V HA 0.811 4.931 4.120 -0.000 0.000 0.287 292 V C 0.732 176.833 176.094 0.013 0.000 1.020 292 V CA -0.409 61.924 62.300 0.055 0.000 0.850 292 V CB 1.584 33.412 31.823 0.008 0.000 0.987 292 V HN 0.979 nan 8.190 nan 0.000 0.436 293 G N 4.257 113.069 108.800 0.020 0.000 3.075 293 G HA2 0.652 4.611 3.960 -0.000 0.000 0.253 293 G HA3 0.652 4.611 3.960 -0.000 0.000 0.253 293 G C -0.734 174.164 174.900 -0.002 0.000 1.353 293 G CA -1.018 44.083 45.100 0.001 0.000 1.051 293 G HN 0.569 nan 8.290 nan 0.000 0.553 294 R N 0.059 120.555 120.500 -0.007 0.000 2.404 294 R HA 0.475 4.815 4.340 -0.000 0.000 0.291 294 R C 0.515 176.819 176.300 0.008 0.000 1.025 294 R CA -0.270 55.827 56.100 -0.005 0.000 0.991 294 R CB 1.371 31.663 30.300 -0.013 0.000 1.053 294 R HN 0.509 nan 8.270 nan 0.000 0.479 295 S N 0.000 115.708 115.700 0.014 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.212 58.200 0.019 0.000 1.107 295 S CB 0.000 63.213 63.200 0.022 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517