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 1xxj_1_C 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 0.000 177.548 177.584 -0.060 0.000 1.274 2 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 3 V N 3.707 123.573 119.914 -0.081 0.000 2.364 3 V HA 0.058 4.177 4.120 -0.001 0.000 0.252 3 V C 1.359 177.390 176.094 -0.105 0.000 1.075 3 V CA 0.365 62.577 62.300 -0.147 0.000 1.033 3 V CB 0.027 31.722 31.823 -0.214 0.000 1.116 3 V HN 0.867 nan 8.190 nan 0.000 0.488 4 K N 3.169 123.513 120.400 -0.093 0.000 2.362 4 K HA 0.213 4.532 4.320 -0.001 0.000 0.200 4 K C 0.628 177.191 176.600 -0.063 0.000 1.046 4 K CA 0.979 57.229 56.287 -0.062 0.000 0.952 4 K CB 0.289 32.758 32.500 -0.052 0.000 0.753 4 K HN 0.742 nan 8.250 nan 0.000 0.466 5 A N 0.017 122.778 122.820 -0.100 0.000 2.586 5 A HA 0.643 4.962 4.320 -0.001 0.000 0.296 5 A C -1.866 175.637 177.584 -0.135 0.000 1.040 5 A CA -0.391 51.597 52.037 -0.082 0.000 0.701 5 A CB 1.286 20.252 19.000 -0.056 0.000 1.277 5 A HN 0.050 nan 8.150 nan 0.000 0.413 6 A N 1.195 123.978 122.820 -0.062 0.000 2.555 6 A HA 0.890 5.209 4.320 -0.001 0.000 0.297 6 A C -0.716 176.945 177.584 0.129 0.000 1.060 6 A CA -0.376 51.653 52.037 -0.013 0.000 0.710 6 A CB 1.237 20.164 19.000 -0.121 0.000 1.282 6 A HN 1.777 nan 8.150 nan 0.000 0.399 7 R N 0.515 121.117 120.500 0.170 0.000 2.740 7 R HA 0.880 5.219 4.340 -0.001 0.000 0.273 7 R C -1.129 175.312 176.300 0.233 0.000 0.998 7 R CA -0.867 55.333 56.100 0.165 0.000 0.900 7 R CB 1.385 31.724 30.300 0.065 0.000 1.223 7 R HN 1.386 nan 8.270 nan 0.000 0.466 8 Y N -1.481 118.817 120.300 -0.003 0.000 2.656 8 Y HA 0.857 5.406 4.550 -0.002 0.000 0.334 8 Y C -0.574 175.267 175.900 -0.098 0.000 1.179 8 Y CA -0.404 57.674 58.100 -0.037 0.000 1.050 8 Y CB 1.315 39.750 38.460 -0.042 0.000 1.308 8 Y HN 1.053 nan 8.280 nan 0.000 0.456 9 G N 1.538 110.152 108.800 -0.311 0.000 2.399 9 G HA2 0.411 4.370 3.960 -0.001 0.000 0.256 9 G HA3 0.411 4.370 3.960 -0.001 0.000 0.256 9 G C -2.199 172.604 174.900 -0.161 0.000 1.236 9 G CA -1.138 43.717 45.100 -0.409 0.000 0.914 9 G HN 0.589 nan 8.290 nan 0.000 0.482 10 K N 0.409 120.705 120.400 -0.173 0.000 2.270 10 K HA 0.664 4.984 4.320 -0.001 0.000 0.255 10 K C -1.495 175.054 176.600 -0.085 0.000 0.936 10 K CA -0.684 55.544 56.287 -0.099 0.000 0.809 10 K CB 1.826 34.263 32.500 -0.105 0.000 1.131 10 K HN 0.504 nan 8.250 nan 0.000 0.427 11 D N 1.550 121.922 120.400 -0.048 0.000 2.350 11 D HA 0.390 5.029 4.640 -0.001 0.000 0.238 11 D C -0.683 175.610 176.300 -0.012 0.000 0.989 11 D CA 0.101 54.081 54.000 -0.032 0.000 0.921 11 D CB 0.814 41.601 40.800 -0.021 0.000 1.297 11 D HN 0.627 nan 8.370 nan 0.000 0.490 12 N N 0.892 119.593 118.700 0.002 0.000 2.738 12 N HA -0.128 4.611 4.740 -0.001 0.000 0.249 12 N C -0.912 174.621 175.510 0.037 0.000 1.047 12 N CA 0.342 53.407 53.050 0.025 0.000 0.707 12 N CB -1.208 37.294 38.487 0.023 0.000 0.937 12 N HN 0.137 nan 8.380 nan 0.000 0.545 13 V N 1.578 121.509 119.914 0.028 0.000 2.339 13 V HA 0.174 4.294 4.120 -0.001 0.000 0.261 13 V C 1.102 177.262 176.094 0.110 0.000 1.058 13 V CA -0.386 61.936 62.300 0.038 0.000 0.897 13 V CB 0.698 32.483 31.823 -0.064 0.000 1.052 13 V HN 0.096 nan 8.190 nan 0.000 0.480 14 R N 3.634 124.231 120.500 0.163 0.000 2.390 14 R HA 0.671 5.011 4.340 -0.001 0.000 0.291 14 R C -0.967 175.499 176.300 0.277 0.000 1.070 14 R CA -0.420 55.796 56.100 0.193 0.000 1.014 14 R CB 1.344 31.735 30.300 0.151 0.000 1.007 14 R HN 0.479 nan 8.270 nan 0.000 0.466 15 V N 3.256 123.323 119.914 0.255 0.000 2.841 15 V HA 0.321 4.441 4.120 -0.001 0.000 0.310 15 V C -1.381 174.862 176.094 0.248 0.000 1.090 15 V CA -1.015 61.449 62.300 0.273 0.000 0.930 15 V CB 1.815 33.767 31.823 0.216 0.000 1.014 15 V HN 0.724 nan 8.190 nan 0.000 0.425 16 Y N 3.550 123.892 120.300 0.071 0.000 2.406 16 Y HA 0.764 5.313 4.550 -0.001 0.000 0.340 16 Y C -0.663 175.248 175.900 0.019 0.000 0.975 16 Y CA -0.851 57.281 58.100 0.052 0.000 1.056 16 Y CB 1.852 40.326 38.460 0.024 0.000 1.210 16 Y HN 0.673 nan 8.280 nan 0.000 0.448 17 K N 5.624 125.732 120.400 -0.488 0.000 2.468 17 K HA 0.706 5.025 4.320 -0.001 0.000 0.252 17 K C -2.286 174.011 176.600 -0.505 0.000 0.932 17 K CA -0.895 55.193 56.287 -0.333 0.000 0.794 17 K CB 2.191 34.611 32.500 -0.133 0.000 1.241 17 K HN 0.608 nan 8.250 nan 0.000 0.428 18 V N 3.887 123.612 119.914 -0.315 0.000 2.667 18 V HA 0.460 4.579 4.120 -0.001 0.000 0.308 18 V C -1.414 174.683 176.094 0.006 0.000 1.048 18 V CA -0.400 61.776 62.300 -0.208 0.000 0.928 18 V CB 1.661 33.423 31.823 -0.101 0.000 1.004 18 V HN 0.926 nan 8.190 nan 0.000 0.444 19 H N 5.535 124.591 119.070 -0.023 0.000 2.708 19 H HA 0.470 5.026 4.556 -0.001 0.000 0.320 19 H C -0.880 174.467 175.328 0.032 0.000 0.991 19 H CA -0.645 55.427 56.048 0.040 0.000 1.243 19 H CB 1.244 31.081 29.762 0.125 0.000 1.446 19 H HN 0.659 nan 8.280 nan 0.000 0.502 20 K N 4.153 124.494 120.400 -0.100 0.000 2.292 20 K HA 0.094 4.413 4.320 -0.001 0.000 0.270 20 K C -0.352 176.247 176.600 -0.003 0.000 1.062 20 K CA -0.721 55.564 56.287 -0.003 0.000 0.916 20 K CB 1.289 33.767 32.500 -0.037 0.000 1.166 20 K HN 0.474 nan 8.250 nan 0.000 0.458 21 D N 3.298 123.778 120.400 0.134 0.000 2.371 21 D HA -0.025 4.614 4.640 -0.001 0.000 0.256 21 D C 0.708 177.040 176.300 0.054 0.000 1.193 21 D CA 0.242 54.317 54.000 0.126 0.000 0.881 21 D CB 1.024 41.916 40.800 0.153 0.000 1.143 21 D HN 0.401 nan 8.370 nan 0.000 0.473 22 E N 3.740 123.959 120.200 0.032 0.000 2.007 22 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 22 E C 1.519 178.131 176.600 0.020 0.000 0.999 22 E CA 0.857 57.266 56.400 0.014 0.000 0.811 22 E CB -0.104 29.600 29.700 0.007 0.000 0.762 22 E HN 0.506 nan 8.360 nan 0.000 0.450 23 K N 0.208 120.624 120.400 0.026 0.000 1.980 23 K HA -0.156 4.163 4.320 -0.001 0.000 0.229 23 K C 2.270 178.883 176.600 0.023 0.000 1.026 23 K CA 2.300 58.601 56.287 0.023 0.000 1.055 23 K CB -1.030 31.486 32.500 0.027 0.000 0.741 23 K HN 0.353 nan 8.250 nan 0.000 0.448 24 T N -2.088 112.484 114.554 0.030 0.000 2.751 24 T HA -0.184 4.165 4.350 -0.001 0.000 0.268 24 T C 1.622 176.336 174.700 0.024 0.000 1.045 24 T CA 2.317 64.433 62.100 0.026 0.000 1.142 24 T CB -0.708 68.178 68.868 0.031 0.000 0.851 24 T HN 0.641 nan 8.240 nan 0.000 0.474 25 G N 0.262 109.082 108.800 0.033 0.000 2.253 25 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.251 25 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.251 25 G C 0.250 175.182 174.900 0.053 0.000 0.998 25 G CA 0.025 45.143 45.100 0.029 0.000 0.621 25 G HN 0.843 nan 8.290 nan 0.000 0.524 26 V N 2.064 122.016 119.914 0.062 0.000 2.694 26 V HA 0.296 4.415 4.120 -0.001 0.000 0.306 26 V C 0.760 176.935 176.094 0.134 0.000 1.054 26 V CA 0.764 63.115 62.300 0.085 0.000 1.161 26 V CB 1.267 33.125 31.823 0.059 0.000 0.916 26 V HN 0.536 nan 8.190 nan 0.000 0.490 27 Q N 2.458 122.366 119.800 0.180 0.000 2.306 27 Q HA 0.598 4.937 4.340 -0.001 0.000 0.265 27 Q C -0.855 175.325 176.000 0.301 0.000 1.022 27 Q CA -0.652 55.285 55.803 0.223 0.000 0.853 27 Q CB 2.317 31.190 28.738 0.224 0.000 1.327 27 Q HN 0.736 nan 8.270 nan 0.000 0.449 28 T N 1.060 115.721 114.554 0.179 0.000 2.890 28 T HA 0.366 4.715 4.350 -0.001 0.000 0.295 28 T C -0.395 174.050 174.700 -0.426 0.000 0.993 28 T CA -0.636 61.458 62.100 -0.010 0.000 0.979 28 T CB 1.028 69.834 68.868 -0.104 0.000 0.967 28 T HN 0.475 nan 8.240 nan 0.000 0.441 29 V N 1.994 121.434 119.914 -0.791 0.000 2.743 29 V HA 0.811 4.930 4.120 -0.001 0.000 0.301 29 V C -1.561 173.980 176.094 -0.921 0.000 1.057 29 V CA -0.616 61.127 62.300 -0.928 0.000 1.006 29 V CB 0.812 32.013 31.823 -1.037 0.000 1.024 29 V HN 0.769 nan 8.190 nan 0.000 0.473 30 Y N 1.548 121.613 120.300 -0.392 0.000 2.421 30 Y HA 0.703 5.252 4.550 -0.002 0.000 0.339 30 Y C -0.018 175.833 175.900 -0.082 0.000 0.996 30 Y CA -0.563 57.430 58.100 -0.178 0.000 1.046 30 Y CB 2.016 40.346 38.460 -0.217 0.000 1.226 30 Y HN 0.834 nan 8.280 nan 0.000 0.445 31 E N 4.940 125.307 120.200 0.278 0.000 2.293 31 E HA 0.795 5.144 4.350 -0.001 0.000 0.270 31 E C -1.294 175.445 176.600 0.231 0.000 0.879 31 E CA -0.873 55.729 56.400 0.336 0.000 0.756 31 E CB 2.081 32.145 29.700 0.607 0.000 1.208 31 E HN 0.774 nan 8.360 nan 0.000 0.428 32 M N -0.223 119.514 119.600 0.229 0.000 2.732 32 M HA 0.482 4.961 4.480 -0.001 0.000 0.272 32 M C -1.562 174.839 176.300 0.168 0.000 1.203 32 M CA -0.846 54.502 55.300 0.080 0.000 0.841 32 M CB 2.206 34.775 32.600 -0.051 0.000 1.685 32 M HN 0.171 nan 8.290 nan 0.000 0.492 33 T N 1.573 116.189 114.554 0.105 0.000 2.812 33 T HA 0.714 5.064 4.350 -0.001 0.000 0.282 33 T C -0.759 173.972 174.700 0.052 0.000 0.990 33 T CA -0.565 61.616 62.100 0.135 0.000 0.960 33 T CB 1.828 70.811 68.868 0.192 0.000 0.948 33 T HN 0.504 nan 8.240 nan 0.000 0.438 34 V N 2.013 121.957 119.914 0.051 0.000 2.715 34 V HA 0.747 4.866 4.120 -0.001 0.000 0.310 34 V C -0.190 175.901 176.094 -0.005 0.000 1.054 34 V CA -0.915 61.403 62.300 0.030 0.000 0.928 34 V CB 1.874 33.736 31.823 0.065 0.000 1.007 34 V HN 1.118 nan 8.190 nan 0.000 0.437 35 C N 4.337 123.622 119.300 -0.025 0.000 2.551 35 C HA 0.849 5.309 4.460 -0.001 0.000 0.332 35 C C -0.966 173.970 174.990 -0.091 0.000 1.139 35 C CA -0.265 58.718 59.018 -0.058 0.000 1.328 35 C CB 0.524 28.237 27.740 -0.044 0.000 1.903 35 C HN 0.745 nan 8.230 nan 0.000 0.459 36 V N 6.663 126.484 119.914 -0.155 0.000 2.444 36 V HA 0.532 4.651 4.120 -0.001 0.000 0.294 36 V C -0.357 175.556 176.094 -0.302 0.000 1.022 36 V CA -0.529 61.623 62.300 -0.248 0.000 0.850 36 V CB 1.408 33.002 31.823 -0.383 0.000 0.992 36 V HN 0.853 nan 8.190 nan 0.000 0.426 37 L N 5.755 126.835 121.223 -0.238 0.000 2.313 37 L HA 0.606 4.945 4.340 -0.001 0.000 0.283 37 L C -0.600 176.109 176.870 -0.268 0.000 1.013 37 L CA -0.402 54.304 54.840 -0.224 0.000 0.816 37 L CB 1.938 43.959 42.059 -0.063 0.000 1.236 37 L HN 0.512 nan 8.230 nan 0.000 0.419 38 L N 2.900 123.848 121.223 -0.459 0.000 2.352 38 L HA 0.567 4.907 4.340 -0.001 0.000 0.269 38 L C -0.157 176.611 176.870 -0.170 0.000 1.034 38 L CA -0.522 54.062 54.840 -0.426 0.000 0.806 38 L CB 1.912 43.567 42.059 -0.673 0.000 1.244 38 L HN 0.596 nan 8.230 nan 0.000 0.447 39 E N -0.562 119.573 120.200 -0.109 0.000 2.429 39 E HA 0.739 5.088 4.350 -0.001 0.000 0.276 39 E C -0.685 175.879 176.600 -0.060 0.000 0.953 39 E CA -0.399 56.006 56.400 0.009 0.000 0.787 39 E CB 2.908 32.667 29.700 0.099 0.000 1.307 39 E HN 0.755 nan 8.360 nan 0.000 0.458 40 G N 0.746 109.542 108.800 -0.006 0.000 2.334 40 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.249 40 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.249 40 G C -1.468 173.450 174.900 0.029 0.000 1.327 40 G CA -0.910 44.123 45.100 -0.112 0.000 0.979 40 G HN 0.462 nan 8.290 nan 0.000 0.471 41 E N 1.220 121.430 120.200 0.016 0.000 1.856 41 E HA 0.412 4.761 4.350 -0.001 0.000 0.263 41 E C 0.761 177.451 176.600 0.150 0.000 1.137 41 E CA 0.035 56.516 56.400 0.135 0.000 1.007 41 E CB -0.022 29.791 29.700 0.188 0.000 1.117 41 E HN 0.592 nan 8.360 nan 0.000 0.438 42 I N -1.911 118.748 120.570 0.148 0.000 3.994 42 I HA 0.237 4.406 4.170 -0.001 0.000 0.323 42 I C 0.623 176.864 176.117 0.206 0.000 1.501 42 I CA -0.361 61.033 61.300 0.156 0.000 1.112 42 I CB 0.482 38.571 38.000 0.149 0.000 1.254 42 I HN -0.020 nan 8.210 nan 0.000 0.495 43 E N 2.118 122.438 120.200 0.201 0.000 2.058 43 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 43 E C 2.269 178.993 176.600 0.206 0.000 0.997 43 E CA 2.640 59.182 56.400 0.237 0.000 0.801 43 E CB -0.572 29.194 29.700 0.110 0.000 0.746 43 E HN 0.685 nan 8.360 nan 0.000 0.450 44 T N -1.078 113.542 114.554 0.110 0.000 2.918 44 T HA -0.209 4.140 4.350 -0.001 0.000 0.271 44 T C 1.853 176.566 174.700 0.022 0.000 1.104 44 T CA 1.434 63.570 62.100 0.060 0.000 1.114 44 T CB -0.562 68.328 68.868 0.036 0.000 0.855 44 T HN 0.215 nan 8.240 nan 0.000 0.518 45 S N -0.311 115.380 115.700 -0.015 0.000 2.436 45 S HA 0.051 4.521 4.470 -0.001 0.000 0.228 45 S C 1.658 176.141 174.600 -0.193 0.000 1.014 45 S CA 0.064 58.171 58.200 -0.155 0.000 0.950 45 S CB -0.673 62.347 63.200 -0.301 0.000 0.784 45 S HN 0.660 nan 8.310 nan 0.000 0.504 46 Y N 2.814 123.083 120.300 -0.051 0.000 2.230 46 Y HA 0.016 4.565 4.550 -0.001 0.000 0.294 46 Y C 3.279 179.163 175.900 -0.028 0.000 1.120 46 Y CA 1.268 59.343 58.100 -0.042 0.000 1.129 46 Y CB -0.834 37.608 38.460 -0.031 0.000 1.040 46 Y HN 0.433 nan 8.280 nan 0.000 0.519 47 T N -0.820 113.833 114.554 0.165 0.000 2.623 47 T HA -0.108 4.242 4.350 -0.001 0.000 0.254 47 T C 1.403 176.129 174.700 0.044 0.000 1.075 47 T CA 1.049 63.199 62.100 0.084 0.000 1.177 47 T CB -0.469 68.439 68.868 0.067 0.000 0.869 47 T HN 0.120 nan 8.240 nan 0.000 0.403 48 K N 1.977 122.396 120.400 0.031 0.000 2.505 48 K HA 0.519 4.839 4.320 -0.001 0.000 0.192 48 K C 1.049 177.646 176.600 -0.005 0.000 1.025 48 K CA 0.429 56.723 56.287 0.011 0.000 1.086 48 K CB -0.171 32.335 32.500 0.010 0.000 0.840 48 K HN 0.608 nan 8.250 nan 0.000 0.514 49 A N 2.919 125.730 122.820 -0.015 0.000 2.791 49 A HA -0.193 4.126 4.320 -0.001 0.000 0.292 49 A C -0.234 177.319 177.584 -0.053 0.000 1.487 49 A CA 1.069 53.079 52.037 -0.045 0.000 0.760 49 A CB -2.104 16.875 19.000 -0.036 0.000 1.031 49 A HN 0.582 nan 8.150 nan 0.000 0.503 50 D N -0.166 120.203 120.400 -0.052 0.000 2.428 50 D HA 0.444 5.084 4.640 -0.001 0.000 0.221 50 D C 0.779 177.036 176.300 -0.071 0.000 1.123 50 D CA -0.479 53.492 54.000 -0.048 0.000 0.869 50 D CB 0.219 41.002 40.800 -0.029 0.000 1.032 50 D HN 0.208 nan 8.370 nan 0.000 0.506 51 N N 1.809 120.465 118.700 -0.073 0.000 2.515 51 N HA -0.098 4.641 4.740 -0.001 0.000 0.191 51 N C 1.553 177.029 175.510 -0.056 0.000 1.182 51 N CA 0.341 53.340 53.050 -0.085 0.000 0.879 51 N CB 0.135 38.576 38.487 -0.077 0.000 0.984 51 N HN 0.527 nan 8.380 nan 0.000 0.453 52 S N -0.339 115.334 115.700 -0.045 0.000 2.383 52 S HA -0.102 4.367 4.470 -0.001 0.000 0.227 52 S C 1.796 176.374 174.600 -0.037 0.000 1.026 52 S CA 1.140 59.318 58.200 -0.037 0.000 0.981 52 S CB -0.546 62.628 63.200 -0.042 0.000 0.818 52 S HN 0.133 nan 8.310 nan 0.000 0.472 53 V N -1.061 118.835 119.914 -0.030 0.000 3.623 53 V HA 0.433 4.552 4.120 -0.001 0.000 0.271 53 V C 0.505 176.688 176.094 0.148 0.000 1.248 53 V CA -0.334 61.988 62.300 0.036 0.000 1.156 53 V CB -0.944 30.930 31.823 0.086 0.000 0.870 53 V HN 0.355 nan 8.190 nan 0.000 0.453 54 I N 2.218 122.795 120.570 0.011 0.000 2.301 54 I HA 0.280 4.449 4.170 -0.001 0.000 0.292 54 I C 0.108 176.251 176.117 0.043 0.000 1.046 54 I CA -0.400 60.863 61.300 -0.061 0.000 1.282 54 I CB 1.159 39.027 38.000 -0.221 0.000 1.409 54 I HN -0.000 nan 8.210 nan 0.000 0.484 55 V N 6.917 126.909 119.914 0.129 0.000 2.470 55 V HA 0.245 4.365 4.120 -0.001 0.000 0.276 55 V C 1.028 177.206 176.094 0.139 0.000 1.040 55 V CA -0.718 61.615 62.300 0.056 0.000 1.008 55 V CB 0.964 32.684 31.823 -0.171 0.000 0.990 55 V HN 0.857 nan 8.190 nan 0.000 0.477 56 A N 4.241 127.114 122.820 0.089 0.000 2.498 56 A HA 0.274 4.593 4.320 -0.001 0.000 0.239 56 A C 1.685 179.330 177.584 0.102 0.000 1.068 56 A CA 0.446 52.535 52.037 0.085 0.000 0.766 56 A CB 0.123 19.154 19.000 0.052 0.000 1.003 56 A HN 1.141 nan 8.150 nan 0.000 0.497 57 T N -0.120 114.505 114.554 0.117 0.000 2.759 57 T HA -0.236 4.113 4.350 -0.001 0.000 0.269 57 T C 1.259 175.969 174.700 0.016 0.000 1.042 57 T CA 2.086 64.220 62.100 0.057 0.000 1.140 57 T CB -0.524 68.383 68.868 0.066 0.000 0.864 57 T HN 0.720 nan 8.240 nan 0.000 0.455 58 D N 1.253 121.673 120.400 0.033 0.000 2.123 58 D HA -0.092 4.547 4.640 -0.001 0.000 0.196 58 D C 2.201 178.526 176.300 0.042 0.000 0.992 58 D CA 1.396 55.416 54.000 0.033 0.000 0.833 58 D CB -0.319 40.506 40.800 0.042 0.000 0.954 58 D HN 0.459 nan 8.370 nan 0.000 0.455 59 S N -0.733 115.005 115.700 0.063 0.000 2.447 59 S HA -0.068 4.402 4.470 -0.001 0.000 0.233 59 S C 1.939 176.607 174.600 0.114 0.000 1.006 59 S CA 0.391 58.648 58.200 0.096 0.000 0.957 59 S CB -0.123 63.152 63.200 0.125 0.000 0.773 59 S HN 0.317 nan 8.310 nan 0.000 0.507 60 I N 1.829 122.440 120.570 0.068 0.000 2.233 60 I HA -0.163 4.006 4.170 -0.001 0.000 0.243 60 I C 2.427 178.547 176.117 0.004 0.000 1.093 60 I CA 1.122 62.463 61.300 0.068 0.000 1.380 60 I CB -0.245 37.656 38.000 -0.164 0.000 1.067 60 I HN 0.212 nan 8.210 nan 0.000 0.413 61 K N 1.108 121.465 120.400 -0.071 0.000 2.044 61 K HA -0.256 4.063 4.320 -0.001 0.000 0.210 61 K C 1.960 178.405 176.600 -0.258 0.000 1.049 61 K CA 1.970 58.135 56.287 -0.203 0.000 0.927 61 K CB -0.165 32.255 32.500 -0.133 0.000 0.713 61 K HN 0.259 nan 8.250 nan 0.000 0.443 62 N N 0.360 119.037 118.700 -0.040 0.000 2.043 62 N HA -0.134 4.605 4.740 -0.001 0.000 0.193 62 N C 1.793 177.320 175.510 0.028 0.000 1.037 62 N CA 2.135 55.223 53.050 0.064 0.000 0.851 62 N CB -0.915 37.628 38.487 0.093 0.000 1.027 62 N HN 0.327 nan 8.380 nan 0.000 0.422 63 T N 2.172 116.733 114.554 0.012 0.000 2.737 63 T HA -0.088 4.261 4.350 -0.001 0.000 0.269 63 T C 2.127 176.767 174.700 -0.100 0.000 1.040 63 T CA 0.857 62.910 62.100 -0.078 0.000 1.142 63 T CB -0.253 68.551 68.868 -0.106 0.000 0.861 63 T HN 0.215 nan 8.240 nan 0.000 0.456 64 I N -0.272 120.257 120.570 -0.068 0.000 2.142 64 I HA -0.194 3.976 4.170 -0.001 0.000 0.240 64 I C 2.303 178.466 176.117 0.076 0.000 1.078 64 I CA 1.528 62.804 61.300 -0.040 0.000 1.343 64 I CB -0.428 37.474 38.000 -0.163 0.000 1.046 64 I HN 0.188 nan 8.210 nan 0.000 0.405 65 Y N 0.712 121.060 120.300 0.080 0.000 2.114 65 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 65 Y C 2.539 178.469 175.900 0.050 0.000 1.143 65 Y CA 0.819 58.959 58.100 0.066 0.000 1.135 65 Y CB -0.881 37.609 38.460 0.050 0.000 0.980 65 Y HN 0.054 nan 8.280 nan 0.000 0.499 66 I N -0.270 120.410 120.570 0.184 0.000 2.118 66 I HA -0.335 3.834 4.170 -0.001 0.000 0.241 66 I C 2.196 178.350 176.117 0.061 0.000 1.070 66 I CA 2.089 63.442 61.300 0.087 0.000 1.327 66 I CB -1.837 36.179 38.000 0.026 0.000 1.034 66 I HN 0.213 nan 8.210 nan 0.000 0.405 67 T N 1.537 116.103 114.554 0.020 0.000 2.699 67 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 67 T C 1.985 176.801 174.700 0.193 0.000 1.036 67 T CA 1.757 63.867 62.100 0.015 0.000 1.147 67 T CB -0.422 68.373 68.868 -0.123 0.000 0.862 67 T HN 0.504 nan 8.240 nan 0.000 0.446 68 A N 1.125 124.126 122.820 0.301 0.000 2.070 68 A HA -0.063 4.256 4.320 -0.001 0.000 0.220 68 A C 2.165 179.816 177.584 0.112 0.000 1.159 68 A CA 1.809 54.003 52.037 0.263 0.000 0.656 68 A CB -0.392 18.695 19.000 0.144 0.000 0.800 68 A HN 0.375 nan 8.150 nan 0.000 0.453 69 K N 0.145 120.607 120.400 0.103 0.000 2.098 69 K HA -0.020 4.300 4.320 -0.001 0.000 0.203 69 K C 1.883 178.507 176.600 0.039 0.000 1.051 69 K CA 1.679 57.999 56.287 0.055 0.000 0.957 69 K CB -0.320 32.212 32.500 0.053 0.000 0.738 69 K HN 0.554 nan 8.250 nan 0.000 0.447 70 Q N 0.047 119.873 119.800 0.045 0.000 2.389 70 Q HA 0.113 4.452 4.340 -0.001 0.000 0.204 70 Q C -0.177 175.842 176.000 0.032 0.000 0.944 70 Q CA 0.369 56.188 55.803 0.027 0.000 0.908 70 Q CB 0.253 29.000 28.738 0.015 0.000 1.002 70 Q HN 0.260 nan 8.270 nan 0.000 0.493 71 N N 0.794 119.531 118.700 0.062 0.000 2.380 71 N HA 0.380 5.119 4.740 -0.001 0.000 0.290 71 N C -2.840 172.712 175.510 0.070 0.000 1.236 71 N CA -1.622 51.470 53.050 0.070 0.000 0.780 71 N CB 1.615 40.160 38.487 0.097 0.000 1.438 71 N HN -0.168 nan 8.380 nan 0.000 0.491 72 P HA 0.068 nan 4.420 nan 0.000 0.275 72 P C 0.777 178.045 177.300 -0.054 0.000 1.228 72 P CA -0.249 62.826 63.100 -0.041 0.000 0.786 72 P CB 0.839 32.514 31.700 -0.041 0.000 0.927 73 V N -1.054 118.659 119.914 -0.335 0.000 3.621 73 V HA 0.228 4.347 4.120 -0.001 0.000 0.285 73 V C 0.651 176.455 176.094 -0.483 0.000 1.346 73 V CA 0.481 62.407 62.300 -0.624 0.000 1.104 73 V CB -0.413 30.893 31.823 -0.861 0.000 0.913 73 V HN 0.599 nan 8.190 nan 0.000 0.432 74 T N 2.515 116.821 114.554 -0.413 0.000 2.886 74 T HA 0.622 4.971 4.350 -0.001 0.000 0.292 74 T C -2.980 171.629 174.700 -0.153 0.000 1.012 74 T CA -1.473 60.434 62.100 -0.321 0.000 0.982 74 T CB 2.162 70.746 68.868 -0.474 0.000 1.018 74 T HN 0.314 nan 8.240 nan 0.000 0.451 75 P HA 0.343 nan 4.420 nan 0.000 0.276 75 P C -2.168 175.055 177.300 -0.128 0.000 1.244 75 P CA -1.567 61.478 63.100 -0.092 0.000 0.801 75 P CB 0.623 32.327 31.700 0.007 0.000 1.006 76 P HA -0.196 nan 4.420 nan 0.000 0.216 76 P C 1.141 178.351 177.300 -0.151 0.000 1.153 76 P CA 1.627 64.665 63.100 -0.104 0.000 0.858 76 P CB 0.116 31.738 31.700 -0.131 0.000 0.789 77 E N -0.361 119.635 120.200 -0.339 0.000 2.097 77 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 77 E C 2.030 178.338 176.600 -0.487 0.000 1.000 77 E CA 0.943 56.992 56.400 -0.583 0.000 0.804 77 E CB -1.099 27.777 29.700 -1.374 0.000 0.740 77 E HN 0.167 nan 8.360 nan 0.000 0.454 78 L N -0.279 120.708 121.223 -0.392 0.000 2.007 78 L HA -0.040 4.299 4.340 -0.001 0.000 0.205 78 L C 2.038 178.837 176.870 -0.119 0.000 1.073 78 L CA 1.547 56.263 54.840 -0.207 0.000 0.744 78 L CB -0.760 41.241 42.059 -0.097 0.000 0.898 78 L HN 0.143 nan 8.230 nan 0.000 0.435 79 F N 0.835 120.676 119.950 -0.180 0.000 2.087 79 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 79 F C 2.170 177.899 175.800 -0.117 0.000 1.100 79 F CA 2.039 59.954 58.000 -0.141 0.000 1.226 79 F CB -1.047 37.863 39.000 -0.149 0.000 0.983 79 F HN 0.172 nan 8.300 nan 0.000 0.479 80 G N -1.042 107.664 108.800 -0.156 0.000 2.422 80 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 80 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 80 G C 1.746 176.518 174.900 -0.214 0.000 1.146 80 G CA 1.013 45.995 45.100 -0.196 0.000 0.769 80 G HN 0.467 nan 8.290 nan 0.000 0.547 81 S N 0.615 116.201 115.700 -0.191 0.000 2.355 81 S HA -0.028 4.441 4.470 -0.001 0.000 0.222 81 S C 2.262 176.769 174.600 -0.155 0.000 1.031 81 S CA 0.855 58.968 58.200 -0.145 0.000 0.993 81 S CB -0.240 62.878 63.200 -0.136 0.000 0.859 81 S HN 0.367 nan 8.310 nan 0.000 0.453 82 I N 1.222 121.668 120.570 -0.207 0.000 2.118 82 I HA -0.211 3.958 4.170 -0.001 0.000 0.241 82 I C 2.375 178.365 176.117 -0.212 0.000 1.070 82 I CA 0.992 62.174 61.300 -0.197 0.000 1.327 82 I CB -0.338 37.522 38.000 -0.233 0.000 1.034 82 I HN 0.229 nan 8.210 nan 0.000 0.405 83 L N 1.062 122.071 121.223 -0.357 0.000 2.046 83 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 83 L C 2.312 179.179 176.870 -0.004 0.000 1.077 83 L CA 2.269 56.930 54.840 -0.299 0.000 0.747 83 L CB -1.408 40.349 42.059 -0.504 0.000 0.896 83 L HN 0.205 nan 8.230 nan 0.000 0.432 84 G N -2.104 106.682 108.800 -0.024 0.000 2.402 84 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 84 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 84 G C 1.458 176.411 174.900 0.088 0.000 1.162 84 G CA 1.079 46.214 45.100 0.058 0.000 0.777 84 G HN 0.414 nan 8.290 nan 0.000 0.539 85 T N -0.062 114.502 114.554 0.016 0.000 2.684 85 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 85 T C 1.970 176.684 174.700 0.023 0.000 1.036 85 T CA 1.725 63.829 62.100 0.007 0.000 1.148 85 T CB -0.400 68.449 68.868 -0.030 0.000 0.863 85 T HN 0.653 nan 8.240 nan 0.000 0.436 86 H N 0.222 119.218 119.070 -0.123 0.000 2.265 86 H HA -0.161 4.394 4.556 -0.001 0.000 0.293 86 H C 1.932 177.157 175.328 -0.171 0.000 1.089 86 H CA 2.122 58.040 56.048 -0.217 0.000 1.244 86 H CB -0.523 29.001 29.762 -0.398 0.000 1.355 86 H HN 0.358 nan 8.280 nan 0.000 0.485 87 F N 0.738 120.839 119.950 0.251 0.000 2.126 87 F HA -0.198 4.328 4.527 -0.002 0.000 0.299 87 F C 2.713 178.574 175.800 0.102 0.000 1.096 87 F CA 1.622 59.764 58.000 0.236 0.000 1.255 87 F CB -0.520 38.548 39.000 0.112 0.000 0.997 87 F HN 0.406 nan 8.300 nan 0.000 0.479 88 I N -1.708 118.969 120.570 0.178 0.000 2.546 88 I HA -0.140 4.029 4.170 -0.001 0.000 0.255 88 I C 1.767 177.914 176.117 0.051 0.000 1.163 88 I CA 1.608 62.966 61.300 0.096 0.000 1.457 88 I CB -0.514 37.522 38.000 0.061 0.000 1.092 88 I HN 0.169 nan 8.210 nan 0.000 0.434 89 E N 1.241 121.426 120.200 -0.024 0.000 2.170 89 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 89 E C 1.832 178.329 176.600 -0.172 0.000 0.981 89 E CA 0.542 56.890 56.400 -0.087 0.000 0.830 89 E CB 0.142 29.769 29.700 -0.121 0.000 0.775 89 E HN 0.312 nan 8.360 nan 0.000 0.470 90 K N -0.006 120.217 120.400 -0.296 0.000 2.305 90 K HA -0.001 4.318 4.320 -0.001 0.000 0.199 90 K C -0.552 175.671 176.600 -0.629 0.000 1.047 90 K CA 0.656 56.611 56.287 -0.554 0.000 0.976 90 K CB 0.251 32.195 32.500 -0.927 0.000 0.765 90 K HN -0.012 nan 8.250 nan 0.000 0.474 91 Y N 0.169 120.450 120.300 -0.032 0.000 2.361 91 Y HA 0.335 4.884 4.550 -0.002 0.000 0.337 91 Y C 0.582 176.530 175.900 0.080 0.000 0.965 91 Y CA -1.134 57.005 58.100 0.065 0.000 1.091 91 Y CB 1.747 40.236 38.460 0.049 0.000 1.182 91 Y HN -0.135 nan 8.280 nan 0.000 0.450 92 N N 1.037 119.918 118.700 0.302 0.000 2.188 92 N HA -0.166 4.574 4.740 -0.001 0.000 0.184 92 N C 1.538 177.202 175.510 0.257 0.000 1.018 92 N CA 1.379 54.573 53.050 0.241 0.000 0.858 92 N CB -0.147 38.443 38.487 0.173 0.000 0.989 92 N HN 0.786 nan 8.380 nan 0.000 0.426 93 H N -0.396 118.681 119.070 0.012 0.000 2.555 93 H HA 0.133 4.688 4.556 -0.001 0.000 0.269 93 H C 0.233 175.280 175.328 -0.468 0.000 0.988 93 H CA -0.065 55.890 56.048 -0.155 0.000 1.178 93 H CB -0.095 29.645 29.762 -0.037 0.000 1.373 93 H HN 0.009 nan 8.280 nan 0.000 0.588 94 I N 3.475 123.713 120.570 -0.553 0.000 2.301 94 I HA 0.053 4.222 4.170 -0.001 0.000 0.292 94 I C 0.581 176.507 176.117 -0.319 0.000 1.046 94 I CA -0.402 60.613 61.300 -0.475 0.000 1.282 94 I CB 0.838 38.671 38.000 -0.278 0.000 1.409 94 I HN 0.282 nan 8.210 nan 0.000 0.484 95 H N 4.602 123.658 119.070 -0.024 0.000 2.681 95 H HA 0.422 4.977 4.556 -0.001 0.000 0.268 95 H C 0.530 175.835 175.328 -0.038 0.000 0.967 95 H CA 0.128 56.172 56.048 -0.007 0.000 1.233 95 H CB 0.923 30.694 29.762 0.014 0.000 1.445 95 H HN 0.563 nan 8.280 nan 0.000 0.494 96 A N 0.996 123.815 122.820 -0.000 0.000 2.386 96 A HA 0.760 5.080 4.320 -0.001 0.000 0.311 96 A C -0.837 176.555 177.584 -0.320 0.000 1.068 96 A CA -0.220 51.734 52.037 -0.139 0.000 0.743 96 A CB 1.457 20.418 19.000 -0.065 0.000 1.258 96 A HN 0.266 nan 8.150 nan 0.000 0.429 97 A N 2.353 124.886 122.820 -0.477 0.000 2.359 97 A HA 0.711 5.030 4.320 -0.001 0.000 0.303 97 A C -1.035 176.169 177.584 -0.633 0.000 1.066 97 A CA -0.565 51.198 52.037 -0.456 0.000 0.730 97 A CB 0.714 19.605 19.000 -0.182 0.000 1.211 97 A HN 0.845 nan 8.150 nan 0.000 0.439 98 H N 1.943 120.933 119.070 -0.132 0.000 2.551 98 H HA 0.483 5.039 4.556 -0.001 0.000 0.321 98 H C -1.098 174.155 175.328 -0.124 0.000 1.028 98 H CA -0.462 55.523 56.048 -0.105 0.000 1.215 98 H CB 1.590 31.297 29.762 -0.091 0.000 1.414 98 H HN 0.314 nan 8.280 nan 0.000 0.480 99 V N 4.042 123.949 119.914 -0.013 0.000 2.444 99 V HA 0.159 4.278 4.120 -0.001 0.000 0.294 99 V C 0.118 176.196 176.094 -0.026 0.000 1.022 99 V CA -0.792 61.481 62.300 -0.044 0.000 0.850 99 V CB 1.773 33.556 31.823 -0.067 0.000 0.992 99 V HN 0.690 nan 8.190 nan 0.000 0.426 100 N N 4.084 122.767 118.700 -0.029 0.000 2.362 100 N HA 0.758 5.497 4.740 -0.001 0.000 0.298 100 N C -1.242 174.253 175.510 -0.024 0.000 1.048 100 N CA -0.485 52.546 53.050 -0.031 0.000 0.858 100 N CB 1.347 39.813 38.487 -0.034 0.000 1.218 100 N HN 0.626 nan 8.380 nan 0.000 0.488 101 I N 2.432 122.980 120.570 -0.037 0.000 2.569 101 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 101 I C -1.077 174.984 176.117 -0.092 0.000 1.088 101 I CA -1.051 60.225 61.300 -0.039 0.000 1.047 101 I CB 2.100 40.096 38.000 -0.006 0.000 1.237 101 I HN 0.154 nan 8.210 nan 0.000 0.421 102 V N 4.746 124.581 119.914 -0.131 0.000 2.378 102 V HA 0.302 4.421 4.120 -0.001 0.000 0.288 102 V C -0.394 175.453 176.094 -0.412 0.000 1.016 102 V CA -0.485 61.676 62.300 -0.231 0.000 0.840 102 V CB 1.675 33.382 31.823 -0.193 0.000 0.994 102 V HN 0.815 nan 8.190 nan 0.000 0.431 103 C N 4.829 123.908 119.300 -0.369 0.000 2.285 103 C HA 0.531 4.990 4.460 -0.001 0.000 0.335 103 C C 0.506 175.241 174.990 -0.426 0.000 1.267 103 C CA -0.663 58.143 59.018 -0.354 0.000 1.762 103 C CB -0.610 26.998 27.740 -0.219 0.000 2.365 103 C HN 0.885 nan 8.230 nan 0.000 0.527 104 H N 1.152 120.171 119.070 -0.086 0.000 2.505 104 H HA 0.411 4.966 4.556 -0.001 0.000 0.351 104 H C 0.258 175.448 175.328 -0.229 0.000 1.151 104 H CA -0.133 55.809 56.048 -0.177 0.000 1.339 104 H CB 0.677 30.294 29.762 -0.241 0.000 1.483 104 H HN 0.504 nan 8.280 nan 0.000 0.558 105 R N 1.613 122.014 120.500 -0.165 0.000 2.308 105 R HA 0.154 4.493 4.340 -0.001 0.000 0.305 105 R C -1.025 175.101 176.300 -0.290 0.000 1.053 105 R CA -0.145 55.873 56.100 -0.137 0.000 0.957 105 R CB 0.785 31.061 30.300 -0.040 0.000 1.022 105 R HN 0.644 nan 8.270 nan 0.000 0.461 106 W N 1.996 123.328 121.300 0.053 0.000 2.533 106 W HA 0.191 4.850 4.660 -0.001 0.000 0.291 106 W C -0.571 176.051 176.519 0.170 0.000 1.013 106 W CA -0.628 56.752 57.345 0.059 0.000 1.436 106 W CB 2.114 31.492 29.460 -0.136 0.000 1.291 106 W HN 0.385 nan 8.180 nan 0.000 0.396 107 T N 3.066 117.886 114.554 0.444 0.000 2.856 107 T HA 0.216 4.565 4.350 -0.001 0.000 0.292 107 T C 0.280 175.182 174.700 0.337 0.000 0.980 107 T CA -0.507 61.793 62.100 0.334 0.000 1.091 107 T CB 0.782 69.772 68.868 0.203 0.000 0.936 107 T HN 0.228 nan 8.240 nan 0.000 0.503 108 R N 3.751 124.381 120.500 0.216 0.000 2.458 108 R HA 0.166 4.505 4.340 -0.001 0.000 0.303 108 R C 0.317 176.571 176.300 -0.077 0.000 1.013 108 R CA -0.200 55.836 56.100 -0.107 0.000 1.026 108 R CB 0.180 30.384 30.300 -0.160 0.000 0.948 108 R HN 0.609 nan 8.270 nan 0.000 0.417 109 M N 2.754 122.267 119.600 -0.146 0.000 2.250 109 M HA -0.044 4.435 4.480 -0.001 0.000 0.325 109 M C -0.338 175.929 176.300 -0.056 0.000 1.084 109 M CA 1.171 56.423 55.300 -0.081 0.000 1.161 109 M CB 0.563 33.077 32.600 -0.144 0.000 1.481 109 M HN 0.463 nan 8.290 nan 0.000 0.449 110 D N 3.648 124.035 120.400 -0.021 0.000 2.453 110 D HA 0.381 5.020 4.640 -0.001 0.000 0.238 110 D C -0.991 175.309 176.300 0.000 0.000 1.088 110 D CA -0.009 53.988 54.000 -0.005 0.000 0.854 110 D CB 0.823 41.625 40.800 0.003 0.000 1.076 110 D HN 0.416 nan 8.370 nan 0.000 0.533 111 I N 2.436 123.014 120.570 0.014 0.000 2.312 111 I HA 0.070 4.239 4.170 -0.001 0.000 0.290 111 I C -0.070 176.055 176.117 0.013 0.000 1.008 111 I CA -0.292 61.019 61.300 0.018 0.000 1.226 111 I CB 0.970 38.999 38.000 0.048 0.000 1.371 111 I HN 0.258 nan 8.210 nan 0.000 0.468 112 D N 5.392 125.796 120.400 0.007 0.000 2.835 112 D HA -0.172 4.468 4.640 -0.001 0.000 0.230 112 D C 1.048 177.349 176.300 0.002 0.000 1.130 112 D CA 1.328 55.331 54.000 0.004 0.000 0.738 112 D CB -1.069 39.733 40.800 0.003 0.000 1.090 112 D HN 1.107 nan 8.370 nan 0.000 0.433 113 G N -0.643 108.159 108.800 0.003 0.000 2.212 113 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.266 113 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.266 113 G C 0.271 175.170 174.900 -0.001 0.000 0.978 113 G CA 1.036 46.137 45.100 0.002 0.000 0.632 113 G HN 0.520 nan 8.290 nan 0.000 0.537 114 K N 0.533 120.930 120.400 -0.006 0.000 2.203 114 K HA 0.568 4.887 4.320 -0.001 0.000 0.251 114 K C -3.019 173.571 176.600 -0.017 0.000 0.944 114 K CA -2.287 53.991 56.287 -0.015 0.000 0.829 114 K CB 2.163 34.648 32.500 -0.026 0.000 1.125 114 K HN -0.118 nan 8.250 nan 0.000 0.430 115 P HA 0.021 nan 4.420 nan 0.000 0.277 115 P C -0.859 176.410 177.300 -0.052 0.000 1.354 115 P CA -0.051 63.029 63.100 -0.032 0.000 0.891 115 P CB 0.153 31.835 31.700 -0.030 0.000 1.058 116 H N 7.076 126.052 119.070 -0.158 0.000 2.948 116 H HA -0.013 4.543 4.556 -0.001 0.000 0.351 116 H C -1.243 173.932 175.328 -0.255 0.000 1.079 116 H CA -0.755 55.166 56.048 -0.212 0.000 1.407 116 H CB 0.815 30.418 29.762 -0.265 0.000 1.373 116 H HN 0.291 nan 8.280 nan 0.000 0.605 117 P HA -0.051 nan 4.420 nan 0.000 0.227 117 P C 0.326 177.696 177.300 0.117 0.000 1.161 117 P CA 1.334 64.406 63.100 -0.046 0.000 0.788 117 P CB 0.467 32.145 31.700 -0.036 0.000 0.822 118 H N -3.354 115.819 119.070 0.172 0.000 3.038 118 H HA 0.493 5.048 4.556 -0.001 0.000 0.238 118 H C -1.023 174.277 175.328 -0.047 0.000 1.246 118 H CA -0.380 55.726 56.048 0.097 0.000 0.966 118 H CB -0.165 29.702 29.762 0.176 0.000 2.394 118 H HN -0.228 nan 8.280 nan 0.000 0.633 119 S N 1.345 116.694 115.700 -0.586 0.000 2.647 119 S HA 0.577 5.046 4.470 -0.001 0.000 0.300 119 S C -1.130 173.124 174.600 -0.576 0.000 1.129 119 S CA -0.437 57.454 58.200 -0.515 0.000 1.029 119 S CB 0.918 63.651 63.200 -0.777 0.000 1.007 119 S HN 0.268 nan 8.310 nan 0.000 0.484 120 F N 2.152 122.040 119.950 -0.103 0.000 2.598 120 F HA 0.693 5.219 4.527 -0.002 0.000 0.327 120 F C 0.029 175.922 175.800 0.155 0.000 1.057 120 F CA -1.115 56.905 58.000 0.034 0.000 0.957 120 F CB 1.091 40.120 39.000 0.048 0.000 1.278 120 F HN 0.365 nan 8.300 nan 0.000 0.484 121 I N 1.191 122.052 120.570 0.485 0.000 2.730 121 I HA 0.531 4.700 4.170 -0.001 0.000 0.298 121 I C -0.959 175.394 176.117 0.392 0.000 1.089 121 I CA -1.150 60.394 61.300 0.407 0.000 1.041 121 I CB 1.904 40.020 38.000 0.193 0.000 1.235 121 I HN 0.642 nan 8.210 nan 0.000 0.423 122 R N 5.272 125.898 120.500 0.210 0.000 2.308 122 R HA 0.163 4.502 4.340 -0.001 0.000 0.325 122 R C 0.126 176.419 176.300 -0.012 0.000 1.161 122 R CA -0.214 55.820 56.100 -0.109 0.000 1.022 122 R CB 0.008 30.086 30.300 -0.370 0.000 1.091 122 R HN 0.629 nan 8.270 nan 0.000 0.497 123 D N 1.670 122.087 120.400 0.029 0.000 2.370 123 D HA 0.061 4.700 4.640 -0.001 0.000 0.230 123 D C -0.728 175.587 176.300 0.024 0.000 1.143 123 D CA -0.136 53.889 54.000 0.042 0.000 0.834 123 D CB 0.193 41.037 40.800 0.073 0.000 0.944 123 D HN 0.301 nan 8.370 nan 0.000 0.504 124 S N -0.680 115.017 115.700 -0.005 0.000 2.715 124 S HA 0.073 4.542 4.470 -0.001 0.000 0.290 124 S C -0.945 173.641 174.600 -0.023 0.000 1.008 124 S CA -0.519 57.681 58.200 -0.000 0.000 0.850 124 S CB 1.136 64.353 63.200 0.029 0.000 1.059 124 S HN -0.073 nan 8.310 nan 0.000 0.455 125 E N 1.670 121.862 120.200 -0.014 0.000 2.437 125 E HA 0.228 4.577 4.350 -0.001 0.000 0.189 125 E C 0.297 176.904 176.600 0.012 0.000 1.054 125 E CA 0.066 56.458 56.400 -0.014 0.000 0.874 125 E CB 0.248 29.938 29.700 -0.016 0.000 1.011 125 E HN 0.556 nan 8.360 nan 0.000 0.474 126 E N 1.197 121.412 120.200 0.024 0.000 2.384 126 E HA 0.005 4.354 4.350 -0.001 0.000 0.266 126 E C -0.435 176.199 176.600 0.056 0.000 1.012 126 E CA 0.086 56.517 56.400 0.051 0.000 0.901 126 E CB 0.453 30.201 29.700 0.081 0.000 0.967 126 E HN -0.175 nan 8.360 nan 0.000 0.435 127 K N 3.037 123.470 120.400 0.055 0.000 2.281 127 K HA 0.414 4.734 4.320 -0.001 0.000 0.242 127 K C -0.404 176.237 176.600 0.069 0.000 0.971 127 K CA -0.769 55.526 56.287 0.014 0.000 0.834 127 K CB 1.700 34.181 32.500 -0.032 0.000 1.181 127 K HN 0.518 nan 8.250 nan 0.000 0.435 128 R N 1.647 122.145 120.500 -0.003 0.000 2.513 128 R HA 0.399 4.738 4.340 -0.001 0.000 0.301 128 R C -1.114 175.132 176.300 -0.090 0.000 0.968 128 R CA -0.334 55.777 56.100 0.019 0.000 0.872 128 R CB 0.742 30.927 30.300 -0.192 0.000 1.177 128 R HN 0.765 nan 8.270 nan 0.000 0.444 129 N N 1.570 120.222 118.700 -0.080 0.000 2.629 129 N HA 0.612 5.352 4.740 -0.001 0.000 0.279 129 N C -1.490 173.937 175.510 -0.139 0.000 1.344 129 N CA -0.880 52.099 53.050 -0.118 0.000 0.789 129 N CB 2.502 40.926 38.487 -0.105 0.000 1.508 129 N HN 0.376 nan 8.380 nan 0.000 0.516 130 V N -2.238 117.604 119.914 -0.120 0.000 2.891 130 V HA 0.590 4.710 4.120 -0.001 0.000 0.304 130 V C -1.802 174.243 176.094 -0.082 0.000 1.171 130 V CA -0.663 61.568 62.300 -0.114 0.000 0.943 130 V CB 2.051 33.806 31.823 -0.114 0.000 1.037 130 V HN 0.565 nan 8.190 nan 0.000 0.427 131 Q N 2.616 122.374 119.800 -0.070 0.000 2.339 131 Q HA 0.672 5.012 4.340 -0.001 0.000 0.268 131 Q C -1.474 174.518 176.000 -0.014 0.000 1.027 131 Q CA -0.310 55.470 55.803 -0.039 0.000 0.759 131 Q CB 1.831 30.542 28.738 -0.044 0.000 1.244 131 Q HN 0.874 nan 8.270 nan 0.000 0.464 132 V N 4.052 123.962 119.914 -0.007 0.000 2.448 132 V HA 0.378 4.498 4.120 -0.001 0.000 0.295 132 V C -0.674 175.437 176.094 0.028 0.000 1.025 132 V CA -0.663 61.638 62.300 0.002 0.000 0.859 132 V CB 1.943 33.742 31.823 -0.040 0.000 0.988 132 V HN 0.582 nan 8.190 nan 0.000 0.431 133 D N 4.115 124.550 120.400 0.058 0.000 2.414 133 D HA 0.373 5.012 4.640 -0.001 0.000 0.232 133 D C -0.608 175.691 176.300 -0.002 0.000 1.070 133 D CA -0.094 53.952 54.000 0.076 0.000 0.839 133 D CB 2.262 43.184 40.800 0.202 0.000 1.079 133 D HN 0.235 nan 8.370 nan 0.000 0.521 134 V N 3.104 122.958 119.914 -0.100 0.000 2.311 134 V HA 0.277 4.397 4.120 -0.001 0.000 0.275 134 V C 0.317 176.361 176.094 -0.083 0.000 1.022 134 V CA -0.673 61.590 62.300 -0.063 0.000 0.830 134 V CB 1.389 33.180 31.823 -0.053 0.000 1.012 134 V HN 0.226 nan 8.190 nan 0.000 0.452 135 V N 3.238 123.140 119.914 -0.020 0.000 2.581 135 V HA 0.402 4.521 4.120 -0.001 0.000 0.303 135 V C 0.184 176.293 176.094 0.025 0.000 1.041 135 V CA -1.015 61.286 62.300 0.002 0.000 0.907 135 V CB 1.962 33.804 31.823 0.031 0.000 0.994 135 V HN 0.889 nan 8.190 nan 0.000 0.442 136 E N 2.540 122.767 120.200 0.046 0.000 2.415 136 E HA 0.354 4.704 4.350 -0.001 0.000 0.260 136 E C 1.165 177.777 176.600 0.020 0.000 1.016 136 E CA 1.096 57.524 56.400 0.046 0.000 0.924 136 E CB 0.266 30.014 29.700 0.080 0.000 0.961 136 E HN 1.137 nan 8.360 nan 0.000 0.459 137 G N 4.513 113.324 108.800 0.018 0.000 2.305 137 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.287 137 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.287 137 G C 0.499 175.410 174.900 0.018 0.000 1.036 137 G CA 0.697 45.805 45.100 0.013 0.000 0.887 137 G HN 0.594 nan 8.290 nan 0.000 0.505 138 K N -0.958 119.459 120.400 0.027 0.000 2.585 138 K HA 0.392 4.711 4.320 -0.001 0.000 0.210 138 K C 1.236 177.863 176.600 0.044 0.000 1.294 138 K CA 0.361 56.667 56.287 0.032 0.000 1.025 138 K CB 1.331 33.850 32.500 0.032 0.000 1.076 138 K HN 1.593 nan 8.250 nan 0.000 0.613 139 G N 2.078 110.908 108.800 0.050 0.000 2.725 139 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 139 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 139 G C -0.549 174.399 174.900 0.080 0.000 1.357 139 G CA -0.740 44.405 45.100 0.075 0.000 0.866 139 G HN 0.098 nan 8.290 nan 0.000 0.548 140 I N 0.996 121.642 120.570 0.126 0.000 2.321 140 I HA 0.323 4.493 4.170 -0.001 0.000 0.291 140 I C -0.585 175.626 176.117 0.156 0.000 0.998 140 I CA -0.561 60.817 61.300 0.130 0.000 1.227 140 I CB 1.626 39.715 38.000 0.149 0.000 1.368 140 I HN 0.288 nan 8.210 nan 0.000 0.466 141 D N 7.876 128.340 120.400 0.108 0.000 2.280 141 D HA 0.513 5.152 4.640 -0.001 0.000 0.236 141 D C -0.408 175.963 176.300 0.119 0.000 1.082 141 D CA -0.068 53.994 54.000 0.103 0.000 0.834 141 D CB 2.066 42.911 40.800 0.075 0.000 1.100 141 D HN 0.317 nan 8.370 nan 0.000 0.486 142 I N 2.193 122.870 120.570 0.178 0.000 2.418 142 I HA 0.258 4.427 4.170 -0.001 0.000 0.287 142 I C 0.102 176.369 176.117 0.250 0.000 1.008 142 I CA -0.700 60.717 61.300 0.194 0.000 1.104 142 I CB 1.806 39.932 38.000 0.211 0.000 1.264 142 I HN -0.117 nan 8.210 nan 0.000 0.438 143 K N 4.069 124.525 120.400 0.094 0.000 2.339 143 K HA 0.501 4.820 4.320 -0.001 0.000 0.264 143 K C -0.822 175.690 176.600 -0.147 0.000 0.986 143 K CA -0.251 56.020 56.287 -0.026 0.000 0.866 143 K CB 1.671 34.128 32.500 -0.073 0.000 1.103 143 K HN 0.520 nan 8.250 nan 0.000 0.441 144 S N 1.033 116.513 115.700 -0.366 0.000 2.565 144 S HA 0.609 5.078 4.470 -0.001 0.000 0.290 144 S C -0.799 173.027 174.600 -1.289 0.000 1.150 144 S CA -0.731 57.072 58.200 -0.661 0.000 1.058 144 S CB 1.502 64.409 63.200 -0.489 0.000 1.032 144 S HN 0.713 nan 8.310 nan 0.000 0.510 145 S N 0.999 116.144 115.700 -0.924 0.000 2.615 145 S HA 0.779 5.248 4.470 -0.001 0.000 0.269 145 S C -1.646 172.880 174.600 -0.124 0.000 1.161 145 S CA -0.999 56.781 58.200 -0.701 0.000 0.817 145 S CB 0.503 63.495 63.200 -0.346 0.000 1.131 145 S HN 0.681 nan 8.310 nan 0.000 0.467 146 L N -0.729 120.561 121.223 0.113 0.000 2.327 146 L HA 1.055 5.394 4.340 -0.001 0.000 0.258 146 L C -0.372 176.563 176.870 0.107 0.000 1.024 146 L CA -0.478 54.509 54.840 0.246 0.000 0.825 146 L CB 1.520 43.810 42.059 0.385 0.000 1.386 146 L HN 1.301 nan 8.230 nan 0.000 0.417 147 S N -1.363 114.394 115.700 0.094 0.000 2.595 147 S HA 0.670 5.139 4.470 -0.001 0.000 0.270 147 S C 0.276 174.902 174.600 0.043 0.000 1.145 147 S CA -0.085 58.142 58.200 0.045 0.000 0.825 147 S CB 0.841 64.048 63.200 0.012 0.000 1.107 147 S HN 2.470 nan 8.310 nan 0.000 0.461 148 G N 0.010 108.822 108.800 0.020 0.000 2.221 148 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.265 148 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.265 148 G C -0.349 174.557 174.900 0.010 0.000 1.041 148 G CA 0.454 45.561 45.100 0.011 0.000 0.807 148 G HN 1.567 nan 8.290 nan 0.000 0.502 149 L N 1.702 122.928 121.223 0.005 0.000 2.297 149 L HA 0.673 5.012 4.340 -0.001 0.000 0.277 149 L C 0.351 177.182 176.870 -0.064 0.000 1.040 149 L CA -0.428 54.404 54.840 -0.015 0.000 0.867 149 L CB 1.009 43.067 42.059 -0.002 0.000 1.244 149 L HN 0.062 nan 8.230 nan 0.000 0.433 150 T N 5.220 119.735 114.554 -0.066 0.000 2.743 150 T HA 0.591 4.941 4.350 -0.001 0.000 0.293 150 T C -0.108 174.509 174.700 -0.138 0.000 0.945 150 T CA -0.220 61.825 62.100 -0.091 0.000 1.030 150 T CB 0.817 69.656 68.868 -0.048 0.000 0.912 150 T HN 0.515 nan 8.240 nan 0.000 0.483 151 V N 2.309 122.079 119.914 -0.241 0.000 3.102 151 V HA 0.935 5.054 4.120 -0.001 0.000 0.312 151 V C -0.977 174.970 176.094 -0.246 0.000 1.135 151 V CA -1.239 60.865 62.300 -0.327 0.000 1.022 151 V CB 2.102 33.507 31.823 -0.698 0.000 1.056 151 V HN 0.807 nan 8.190 nan 0.000 0.436 152 L N 1.516 122.702 121.223 -0.061 0.000 2.506 152 L HA 0.757 5.096 4.340 -0.001 0.000 0.257 152 L C -1.227 175.796 176.870 0.256 0.000 0.964 152 L CA -0.541 54.358 54.840 0.098 0.000 0.836 152 L CB 2.172 44.193 42.059 -0.063 0.000 1.384 152 L HN 1.064 nan 8.230 nan 0.000 0.410 153 K N 1.167 121.685 120.400 0.197 0.000 2.443 153 K HA 0.429 4.748 4.320 -0.001 0.000 0.252 153 K C -0.181 176.366 176.600 -0.088 0.000 0.933 153 K CA -0.154 56.146 56.287 0.022 0.000 0.792 153 K CB 1.924 34.325 32.500 -0.165 0.000 1.185 153 K HN 0.552 nan 8.250 nan 0.000 0.425 154 S N 1.123 116.766 115.700 -0.095 0.000 2.603 154 S HA 0.015 4.485 4.470 -0.001 0.000 0.220 154 S C 0.537 175.086 174.600 -0.084 0.000 0.967 154 S CA 0.390 58.513 58.200 -0.128 0.000 0.920 154 S CB -0.054 63.090 63.200 -0.093 0.000 0.773 154 S HN 0.765 nan 8.310 nan 0.000 0.529 155 T N 0.435 114.949 114.554 -0.066 0.000 2.658 155 T HA 0.409 4.758 4.350 -0.001 0.000 0.305 155 T C -1.517 173.155 174.700 -0.047 0.000 1.551 155 T CA -0.454 61.628 62.100 -0.029 0.000 0.985 155 T CB 0.482 69.352 68.868 0.004 0.000 1.731 155 T HN 0.076 nan 8.240 nan 0.000 0.486 156 N N 0.302 118.996 118.700 -0.010 0.000 2.758 156 N HA -0.118 4.621 4.740 -0.001 0.000 0.248 156 N C -1.222 174.257 175.510 -0.051 0.000 1.076 156 N CA 1.402 54.439 53.050 -0.023 0.000 0.696 156 N CB -0.922 37.529 38.487 -0.059 0.000 0.979 156 N HN 0.626 nan 8.380 nan 0.000 0.550 157 S N -0.428 115.267 115.700 -0.007 0.000 2.572 157 S HA 0.662 5.131 4.470 -0.001 0.000 0.274 157 S C -1.225 173.417 174.600 0.071 0.000 1.150 157 S CA -0.654 57.541 58.200 -0.008 0.000 0.944 157 S CB 1.091 64.261 63.200 -0.049 0.000 1.071 157 S HN 0.242 nan 8.310 nan 0.000 0.479 158 Q N 2.308 122.162 119.800 0.089 0.000 2.484 158 Q HA 0.721 5.060 4.340 -0.001 0.000 0.285 158 Q C -1.802 174.283 176.000 0.141 0.000 1.097 158 Q CA -0.977 54.907 55.803 0.135 0.000 0.802 158 Q CB 2.142 31.021 28.738 0.235 0.000 1.444 158 Q HN 0.544 nan 8.270 nan 0.000 0.429 159 F N 2.449 122.350 119.950 -0.081 0.000 3.152 159 F HA 0.480 5.006 4.527 -0.001 0.000 0.367 159 F C -2.024 173.832 175.800 0.092 0.000 1.272 159 F CA -0.458 57.492 58.000 -0.084 0.000 1.172 159 F CB 0.974 39.950 39.000 -0.039 0.000 1.552 159 F HN 0.723 nan 8.300 nan 0.000 0.616 160 W N 2.804 123.816 121.300 -0.481 0.000 2.961 160 W HA 0.584 5.243 4.660 -0.001 0.000 0.368 160 W C 0.434 176.628 176.519 -0.543 0.000 1.213 160 W CA -1.239 55.729 57.345 -0.629 0.000 1.173 160 W CB 0.853 29.779 29.460 -0.891 0.000 1.487 160 W HN 1.133 nan 8.180 nan 0.000 0.585 161 G N 0.497 109.247 108.800 -0.084 0.000 2.189 161 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.267 161 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.267 161 G C -0.070 174.673 174.900 -0.261 0.000 0.975 161 G CA 0.649 45.727 45.100 -0.036 0.000 0.644 161 G HN 0.881 nan 8.290 nan 0.000 0.537 162 F N -0.727 119.054 119.950 -0.281 0.000 2.426 162 F HA 0.675 5.202 4.527 -0.001 0.000 0.309 162 F C 0.999 176.748 175.800 -0.085 0.000 1.246 162 F CA -1.469 56.386 58.000 -0.241 0.000 1.229 162 F CB 0.286 39.067 39.000 -0.365 0.000 1.255 162 F HN 0.128 nan 8.300 nan 0.000 0.558 163 L N 1.777 123.132 121.223 0.220 0.000 2.453 163 L HA 0.302 4.641 4.340 -0.001 0.000 0.272 163 L C -0.374 176.615 176.870 0.199 0.000 1.182 163 L CA -0.001 54.926 54.840 0.146 0.000 0.858 163 L CB 0.237 42.377 42.059 0.134 0.000 1.120 163 L HN 0.684 nan 8.230 nan 0.000 0.474 164 R N 4.162 124.723 120.500 0.102 0.000 2.513 164 R HA 0.470 4.809 4.340 -0.001 0.000 0.301 164 R C -1.464 174.893 176.300 0.094 0.000 0.968 164 R CA -0.798 55.368 56.100 0.110 0.000 0.872 164 R CB 1.754 32.069 30.300 0.025 0.000 1.177 164 R HN 0.731 nan 8.270 nan 0.000 0.444 165 D N 0.428 120.899 120.400 0.118 0.000 2.895 165 D HA -0.060 4.579 4.640 -0.001 0.000 0.320 165 D C 0.530 176.861 176.300 0.052 0.000 1.249 165 D CA -0.674 53.382 54.000 0.093 0.000 0.997 165 D CB 0.118 41.001 40.800 0.138 0.000 1.430 165 D HN 0.436 nan 8.370 nan 0.000 0.558 166 E N -0.472 119.708 120.200 -0.033 0.000 2.463 166 E HA -0.180 4.169 4.350 -0.001 0.000 0.201 166 E C 0.298 176.726 176.600 -0.286 0.000 1.045 166 E CA 0.980 57.271 56.400 -0.181 0.000 0.872 166 E CB -0.406 29.124 29.700 -0.282 0.000 0.797 166 E HN 0.535 nan 8.360 nan 0.000 0.538 167 Y N 1.063 121.386 120.300 0.038 0.000 2.449 167 Y HA 0.199 4.748 4.550 -0.001 0.000 0.254 167 Y C 0.698 176.627 175.900 0.047 0.000 1.140 167 Y CA 0.187 58.309 58.100 0.037 0.000 1.272 167 Y CB 0.778 39.260 38.460 0.035 0.000 1.114 167 Y HN -0.135 nan 8.280 nan 0.000 0.525 168 T N 0.164 114.823 114.554 0.176 0.000 2.806 168 T HA 0.271 4.620 4.350 -0.001 0.000 0.290 168 T C 1.085 175.856 174.700 0.117 0.000 0.966 168 T CA 0.249 62.446 62.100 0.162 0.000 1.060 168 T CB 1.225 70.211 68.868 0.197 0.000 0.927 168 T HN 0.365 nan 8.240 nan 0.000 0.485 169 T N 0.022 114.642 114.554 0.110 0.000 3.041 169 T HA 0.199 4.548 4.350 -0.001 0.000 0.276 169 T C 0.349 175.101 174.700 0.087 0.000 0.948 169 T CA -0.460 61.687 62.100 0.077 0.000 0.885 169 T CB -0.142 68.753 68.868 0.044 0.000 1.175 169 T HN 0.318 nan 8.240 nan 0.000 0.529 170 L N 3.138 124.435 121.223 0.124 0.000 2.477 170 L HA 0.412 4.751 4.340 -0.001 0.000 0.272 170 L C -0.047 176.992 176.870 0.281 0.000 1.157 170 L CA -0.005 54.916 54.840 0.134 0.000 0.889 170 L CB 0.168 42.244 42.059 0.029 0.000 1.158 170 L HN 0.077 nan 8.230 nan 0.000 0.473 171 K N 5.098 125.608 120.400 0.183 0.000 2.322 171 K HA 0.174 4.493 4.320 -0.001 0.000 0.283 171 K C -0.145 176.590 176.600 0.224 0.000 1.042 171 K CA -0.357 56.035 56.287 0.174 0.000 0.958 171 K CB 0.527 33.090 32.500 0.105 0.000 0.984 171 K HN 0.621 nan 8.250 nan 0.000 0.473 172 E N 1.249 121.514 120.200 0.109 0.000 2.437 172 E HA -0.037 4.312 4.350 -0.001 0.000 0.263 172 E C -0.113 176.355 176.600 -0.220 0.000 1.030 172 E CA 0.549 56.888 56.400 -0.102 0.000 0.934 172 E CB 0.911 30.390 29.700 -0.369 0.000 0.943 172 E HN 0.365 nan 8.360 nan 0.000 0.444 173 T N 1.507 115.830 114.554 -0.385 0.000 2.916 173 T HA 0.285 4.635 4.350 -0.001 0.000 0.305 173 T C -0.704 173.766 174.700 -0.383 0.000 1.119 173 T CA -0.644 61.335 62.100 -0.200 0.000 1.008 173 T CB 0.629 69.542 68.868 0.075 0.000 1.129 173 T HN 0.541 nan 8.240 nan 0.000 0.480 174 W N 1.960 123.385 121.300 0.208 0.000 3.008 174 W HA 0.317 4.976 4.660 -0.001 0.000 0.355 174 W C 0.043 176.667 176.519 0.175 0.000 1.095 174 W CA -0.285 57.188 57.345 0.212 0.000 1.738 174 W CB 0.459 29.949 29.460 0.049 0.000 1.091 174 W HN 0.649 nan 8.180 nan 0.000 0.574 175 D N 0.571 121.133 120.400 0.270 0.000 2.861 175 D HA 0.247 4.886 4.640 -0.001 0.000 0.216 175 D C -0.602 175.794 176.300 0.161 0.000 1.323 175 D CA -0.189 53.927 54.000 0.194 0.000 0.917 175 D CB 1.217 42.130 40.800 0.187 0.000 1.582 175 D HN -0.041 nan 8.370 nan 0.000 0.576 176 R N 2.836 123.402 120.500 0.110 0.000 2.734 176 R HA 0.591 4.930 4.340 -0.001 0.000 0.271 176 R C -0.815 175.482 176.300 -0.004 0.000 1.021 176 R CA -0.975 55.176 56.100 0.085 0.000 0.893 176 R CB 0.723 31.094 30.300 0.119 0.000 1.244 176 R HN 0.227 nan 8.270 nan 0.000 0.464 177 I N 1.524 122.044 120.570 -0.084 0.000 2.638 177 I HA 0.201 4.370 4.170 -0.001 0.000 0.286 177 I C -0.396 175.677 176.117 -0.073 0.000 1.088 177 I CA -0.704 60.483 61.300 -0.187 0.000 1.397 177 I CB 0.976 38.730 38.000 -0.411 0.000 1.414 177 I HN 0.462 nan 8.210 nan 0.000 0.566 178 L N 5.078 126.263 121.223 -0.063 0.000 2.438 178 L HA 0.535 4.874 4.340 -0.001 0.000 0.270 178 L C -0.738 176.204 176.870 0.121 0.000 0.972 178 L CA 0.180 55.047 54.840 0.044 0.000 0.831 178 L CB 1.854 43.932 42.059 0.032 0.000 1.273 178 L HN 0.598 nan 8.230 nan 0.000 0.405 179 S N 2.807 118.569 115.700 0.102 0.000 2.572 179 S HA 0.830 5.300 4.470 -0.001 0.000 0.274 179 S C -1.016 173.594 174.600 0.016 0.000 1.150 179 S CA -0.046 58.194 58.200 0.066 0.000 0.944 179 S CB 1.366 64.621 63.200 0.090 0.000 1.071 179 S HN 0.970 nan 8.310 nan 0.000 0.479 180 T N 2.041 116.554 114.554 -0.068 0.000 2.787 180 T HA 0.556 4.905 4.350 -0.001 0.000 0.297 180 T C -2.295 172.339 174.700 -0.110 0.000 1.221 180 T CA -0.581 61.470 62.100 -0.082 0.000 1.006 180 T CB 1.646 70.474 68.868 -0.067 0.000 1.328 180 T HN 0.528 nan 8.240 nan 0.000 0.509 181 D N 1.815 122.170 120.400 -0.075 0.000 2.408 181 D HA 0.462 5.101 4.640 -0.001 0.000 0.243 181 D C -0.417 175.862 176.300 -0.035 0.000 1.075 181 D CA -0.132 53.832 54.000 -0.059 0.000 0.832 181 D CB 1.941 42.718 40.800 -0.039 0.000 1.162 181 D HN 0.340 nan 8.370 nan 0.000 0.515 182 V N 2.816 122.712 119.914 -0.031 0.000 2.461 182 V HA 0.138 4.257 4.120 -0.001 0.000 0.275 182 V C 0.287 176.417 176.094 0.059 0.000 1.047 182 V CA -0.114 62.208 62.300 0.037 0.000 0.955 182 V CB 1.407 33.264 31.823 0.057 0.000 0.988 182 V HN 0.431 nan 8.190 nan 0.000 0.471 183 D N 4.031 124.479 120.400 0.080 0.000 2.471 183 D HA 0.653 5.292 4.640 -0.001 0.000 0.245 183 D C -0.656 175.640 176.300 -0.007 0.000 1.116 183 D CA -0.140 53.880 54.000 0.033 0.000 0.853 183 D CB 1.925 42.732 40.800 0.012 0.000 1.123 183 D HN 0.679 nan 8.370 nan 0.000 0.540 184 A N 2.829 125.599 122.820 -0.085 0.000 2.374 184 A HA 0.690 5.009 4.320 -0.001 0.000 0.305 184 A C -0.624 176.871 177.584 -0.149 0.000 1.053 184 A CA -0.551 51.281 52.037 -0.343 0.000 0.726 184 A CB 1.682 20.425 19.000 -0.428 0.000 1.229 184 A HN 0.359 nan 8.150 nan 0.000 0.431 185 T N 2.285 116.725 114.554 -0.191 0.000 2.881 185 T HA 0.605 4.954 4.350 -0.001 0.000 0.290 185 T C -1.198 173.472 174.700 -0.049 0.000 1.000 185 T CA -0.074 61.902 62.100 -0.207 0.000 0.978 185 T CB 0.672 69.422 68.868 -0.196 0.000 0.997 185 T HN 0.803 nan 8.240 nan 0.000 0.443 186 W N 2.624 123.819 121.300 -0.176 0.000 2.475 186 W HA 0.683 5.342 4.660 -0.001 0.000 0.320 186 W C -0.419 175.941 176.519 -0.265 0.000 1.022 186 W CA -1.182 56.010 57.345 -0.255 0.000 1.240 186 W CB 0.624 29.880 29.460 -0.340 0.000 1.328 186 W HN 0.568 nan 8.180 nan 0.000 0.439 187 Q N 3.452 123.191 119.800 -0.103 0.000 2.294 187 Q HA 0.284 4.624 4.340 -0.001 0.000 0.257 187 Q C -0.827 175.122 176.000 -0.086 0.000 0.955 187 Q CA -0.407 55.349 55.803 -0.077 0.000 0.936 187 Q CB 0.830 29.549 28.738 -0.032 0.000 1.188 187 Q HN 0.647 nan 8.270 nan 0.000 0.420 188 W N 3.375 124.718 121.300 0.072 0.000 2.161 188 W HA 0.214 4.873 4.660 -0.001 0.000 0.344 188 W C 0.501 176.933 176.519 -0.145 0.000 1.262 188 W CA -0.376 56.993 57.345 0.040 0.000 1.270 188 W CB 0.500 30.059 29.460 0.165 0.000 1.126 188 W HN 0.509 nan 8.180 nan 0.000 0.598 189 K N 3.111 123.523 120.400 0.021 0.000 2.469 189 K HA -0.105 4.214 4.320 -0.001 0.000 0.274 189 K C 0.612 176.979 176.600 -0.388 0.000 0.983 189 K CA -0.458 55.741 56.287 -0.147 0.000 0.974 189 K CB 0.350 32.771 32.500 -0.132 0.000 0.913 189 K HN 0.560 nan 8.250 nan 0.000 0.493 190 N N 2.180 120.742 118.700 -0.230 0.000 2.381 190 N HA -0.031 4.708 4.740 -0.001 0.000 0.241 190 N C -1.317 174.013 175.510 -0.300 0.000 1.279 190 N CA 0.461 53.392 53.050 -0.199 0.000 0.896 190 N CB 0.195 38.657 38.487 -0.043 0.000 1.118 190 N HN 0.326 nan 8.380 nan 0.000 0.438 191 F N 0.344 120.360 119.950 0.111 0.000 2.529 191 F HA 0.226 4.752 4.527 -0.001 0.000 0.320 191 F C 1.656 177.491 175.800 0.059 0.000 1.118 191 F CA -0.753 57.306 58.000 0.098 0.000 0.915 191 F CB 1.594 40.655 39.000 0.101 0.000 1.161 191 F HN 0.517 nan 8.300 nan 0.000 0.445 192 S N 1.174 117.027 115.700 0.255 0.000 2.365 192 S HA 0.168 4.637 4.470 -0.001 0.000 0.225 192 S C 0.943 175.607 174.600 0.106 0.000 1.039 192 S CA 1.053 59.335 58.200 0.137 0.000 1.033 192 S CB -0.483 62.781 63.200 0.107 0.000 0.887 192 S HN 0.998 nan 8.310 nan 0.000 0.447 193 G N -0.776 108.084 108.800 0.101 0.000 2.427 193 G HA2 0.491 4.450 3.960 -0.001 0.000 0.306 193 G HA3 0.491 4.450 3.960 -0.001 0.000 0.306 193 G C -0.032 174.865 174.900 -0.005 0.000 1.280 193 G CA -0.363 44.764 45.100 0.045 0.000 0.837 193 G HN 0.190 nan 8.290 nan 0.000 0.482 194 L N -0.010 121.192 121.223 -0.034 0.000 2.129 194 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 194 L C 3.007 179.815 176.870 -0.103 0.000 1.087 194 L CA 2.006 56.802 54.840 -0.073 0.000 0.757 194 L CB -0.014 42.007 42.059 -0.064 0.000 0.896 194 L HN 0.724 nan 8.230 nan 0.000 0.434 195 Q N -0.444 119.305 119.800 -0.085 0.000 2.046 195 Q HA -0.288 4.052 4.340 -0.001 0.000 0.200 195 Q C 2.058 177.958 176.000 -0.167 0.000 0.975 195 Q CA 1.946 57.687 55.803 -0.103 0.000 0.836 195 Q CB 0.019 28.716 28.738 -0.069 0.000 0.896 195 Q HN 0.520 nan 8.270 nan 0.000 0.428 196 E N -0.596 119.508 120.200 -0.161 0.000 2.110 196 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 196 E C 1.887 178.169 176.600 -0.530 0.000 0.988 196 E CA 1.273 57.513 56.400 -0.267 0.000 0.804 196 E CB 0.174 29.855 29.700 -0.031 0.000 0.745 196 E HN 0.194 nan 8.360 nan 0.000 0.458 197 V N 1.117 120.747 119.914 -0.474 0.000 2.261 197 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 197 V C 2.397 178.316 176.094 -0.293 0.000 1.047 197 V CA 2.196 64.181 62.300 -0.525 0.000 1.015 197 V CB -0.662 30.965 31.823 -0.327 0.000 0.642 197 V HN 0.264 nan 8.190 nan 0.000 0.446 198 R N 1.093 121.467 120.500 -0.209 0.000 2.117 198 R HA -0.173 4.166 4.340 -0.001 0.000 0.243 198 R C 2.587 178.782 176.300 -0.175 0.000 1.143 198 R CA 1.749 57.767 56.100 -0.137 0.000 0.968 198 R CB -0.677 29.557 30.300 -0.110 0.000 0.863 198 R HN 0.698 nan 8.270 nan 0.000 0.444 199 S N -0.199 115.328 115.700 -0.288 0.000 2.447 199 S HA -0.153 4.316 4.470 -0.001 0.000 0.233 199 S C 1.311 175.699 174.600 -0.353 0.000 1.006 199 S CA 1.076 59.077 58.200 -0.333 0.000 0.957 199 S CB -0.233 62.715 63.200 -0.419 0.000 0.773 199 S HN 0.534 nan 8.310 nan 0.000 0.507 200 H N -0.460 118.448 119.070 -0.271 0.000 2.652 200 H HA 0.381 4.936 4.556 -0.001 0.000 0.274 200 H C 1.702 176.682 175.328 -0.581 0.000 1.021 200 H CA 0.162 55.961 56.048 -0.416 0.000 1.187 200 H CB 0.385 29.817 29.762 -0.551 0.000 1.505 200 H HN 0.184 nan 8.280 nan 0.000 0.530 201 V N 1.993 121.790 119.914 -0.195 0.000 2.353 201 V HA -0.279 3.840 4.120 -0.001 0.000 0.260 201 V C -0.621 175.453 176.094 -0.034 0.000 1.091 201 V CA 2.154 64.463 62.300 0.016 0.000 1.088 201 V CB -1.139 30.728 31.823 0.073 0.000 0.672 201 V HN 0.432 nan 8.190 nan 0.000 0.455 202 P HA -0.072 nan 4.420 nan 0.000 0.225 202 P C 1.536 178.813 177.300 -0.038 0.000 1.156 202 P CA 1.110 64.199 63.100 -0.019 0.000 0.787 202 P CB -0.041 31.655 31.700 -0.008 0.000 0.802 203 K N -1.413 118.864 120.400 -0.205 0.000 2.148 203 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 203 K C 1.731 178.351 176.600 0.034 0.000 1.050 203 K CA 1.119 57.319 56.287 -0.145 0.000 0.942 203 K CB -0.481 31.852 32.500 -0.279 0.000 0.724 203 K HN 0.067 nan 8.250 nan 0.000 0.446 204 F N 2.147 122.186 119.950 0.147 0.000 1.997 204 F HA -0.249 4.278 4.527 -0.001 0.000 0.296 204 F C 2.112 178.139 175.800 0.378 0.000 1.160 204 F CA 1.366 59.525 58.000 0.265 0.000 1.176 204 F CB -1.044 37.995 39.000 0.066 0.000 0.964 204 F HN 0.013 nan 8.300 nan 0.000 0.484 205 D N 0.043 120.710 120.400 0.445 0.000 2.190 205 D HA -0.152 4.488 4.640 -0.001 0.000 0.200 205 D C 2.225 178.797 176.300 0.454 0.000 0.992 205 D CA 1.369 55.609 54.000 0.400 0.000 0.854 205 D CB -0.618 40.332 40.800 0.250 0.000 0.936 205 D HN 0.256 nan 8.370 nan 0.000 0.462 206 A N 0.236 123.250 122.820 0.324 0.000 1.841 206 A HA -0.157 4.162 4.320 -0.001 0.000 0.214 206 A C 2.381 180.085 177.584 0.200 0.000 1.195 206 A CA 2.147 54.318 52.037 0.223 0.000 0.611 206 A CB -0.990 18.096 19.000 0.145 0.000 0.835 206 A HN 0.213 nan 8.150 nan 0.000 0.443 207 T N -1.546 113.163 114.554 0.260 0.000 2.881 207 T HA -0.189 4.161 4.350 -0.001 0.000 0.270 207 T C 1.427 176.076 174.700 -0.084 0.000 1.068 207 T CA 1.534 63.689 62.100 0.091 0.000 1.131 207 T CB -0.312 68.709 68.868 0.255 0.000 0.871 207 T HN 0.769 nan 8.240 nan 0.000 0.479 208 W N 1.789 123.161 121.300 0.119 0.000 2.453 208 W HA 0.230 4.890 4.660 -0.001 0.000 0.289 208 W C 2.346 178.878 176.519 0.021 0.000 1.215 208 W CA 0.496 57.940 57.345 0.166 0.000 1.297 208 W CB -0.378 29.366 29.460 0.472 0.000 1.113 208 W HN 0.167 nan 8.180 nan 0.000 0.551 209 A N 0.166 122.968 122.820 -0.031 0.000 1.930 209 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 209 A C 1.910 179.277 177.584 -0.363 0.000 1.175 209 A CA 2.252 54.078 52.037 -0.352 0.000 0.627 209 A CB -1.292 17.752 19.000 0.073 0.000 0.815 209 A HN 0.302 nan 8.150 nan 0.000 0.443 210 T N 0.162 114.565 114.554 -0.251 0.000 2.737 210 T HA 0.011 4.360 4.350 -0.001 0.000 0.265 210 T C 2.277 176.772 174.700 -0.341 0.000 1.038 210 T CA 1.564 63.515 62.100 -0.248 0.000 1.144 210 T CB -0.462 68.283 68.868 -0.205 0.000 0.866 210 T HN 0.582 nan 8.240 nan 0.000 0.434 211 A N 1.548 124.058 122.820 -0.517 0.000 1.908 211 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 211 A C 2.299 179.660 177.584 -0.371 0.000 1.181 211 A CA 1.815 53.519 52.037 -0.554 0.000 0.627 211 A CB -0.579 17.771 19.000 -1.084 0.000 0.818 211 A HN 0.387 nan 8.150 nan 0.000 0.445 212 R N -0.655 119.545 120.500 -0.500 0.000 2.075 212 R HA -0.123 4.216 4.340 -0.001 0.000 0.232 212 R C 2.245 178.389 176.300 -0.260 0.000 1.126 212 R CA 1.509 57.361 56.100 -0.413 0.000 0.963 212 R CB -0.242 29.626 30.300 -0.719 0.000 0.858 212 R HN 0.730 nan 8.270 nan 0.000 0.435 213 E N -0.254 119.787 120.200 -0.265 0.000 2.017 213 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 213 E C 1.879 178.413 176.600 -0.111 0.000 0.997 213 E CA 1.664 57.967 56.400 -0.162 0.000 0.804 213 E CB 0.094 29.703 29.700 -0.151 0.000 0.757 213 E HN 0.150 nan 8.360 nan 0.000 0.448 214 V N 0.749 120.589 119.914 -0.122 0.000 2.490 214 V HA -0.241 3.878 4.120 -0.001 0.000 0.250 214 V C 2.341 178.408 176.094 -0.045 0.000 1.061 214 V CA 2.014 64.264 62.300 -0.083 0.000 1.064 214 V CB -0.628 31.137 31.823 -0.098 0.000 0.670 214 V HN 0.340 nan 8.190 nan 0.000 0.461 215 T N 0.184 114.718 114.554 -0.032 0.000 2.701 215 T HA -0.084 4.265 4.350 -0.001 0.000 0.263 215 T C 1.895 176.610 174.700 0.025 0.000 1.040 215 T CA 1.162 63.272 62.100 0.016 0.000 1.147 215 T CB -0.225 68.688 68.868 0.073 0.000 0.865 215 T HN 0.122 nan 8.240 nan 0.000 0.426 216 L N 1.436 122.656 121.223 -0.004 0.000 1.970 216 L HA -0.048 4.291 4.340 -0.001 0.000 0.212 216 L C 2.399 179.314 176.870 0.075 0.000 1.071 216 L CA 1.804 56.661 54.840 0.029 0.000 0.751 216 L CB -1.184 40.867 42.059 -0.013 0.000 0.889 216 L HN 0.228 nan 8.230 nan 0.000 0.432 217 K N -0.805 119.609 120.400 0.023 0.000 1.977 217 K HA -0.210 4.109 4.320 -0.001 0.000 0.218 217 K C 1.890 178.503 176.600 0.022 0.000 1.051 217 K CA 2.449 58.745 56.287 0.015 0.000 0.953 217 K CB -0.251 32.241 32.500 -0.013 0.000 0.727 217 K HN 0.308 nan 8.250 nan 0.000 0.445 218 T N 0.922 115.480 114.554 0.008 0.000 2.760 218 T HA -0.216 4.133 4.350 -0.001 0.000 0.269 218 T C 1.436 176.139 174.700 0.005 0.000 1.047 218 T CA 1.698 63.793 62.100 -0.009 0.000 1.139 218 T CB -0.381 68.468 68.868 -0.031 0.000 0.855 218 T HN 0.320 nan 8.240 nan 0.000 0.471 219 F N 1.661 121.568 119.950 -0.072 0.000 2.259 219 F HA 0.204 4.731 4.527 -0.001 0.000 0.298 219 F C 2.328 178.099 175.800 -0.049 0.000 1.088 219 F CA 0.714 58.674 58.000 -0.067 0.000 1.358 219 F CB -0.409 38.551 39.000 -0.067 0.000 1.040 219 F HN 0.136 nan 8.300 nan 0.000 0.505 220 A N 0.229 123.049 122.820 0.001 0.000 1.874 220 A HA -0.090 4.229 4.320 -0.001 0.000 0.214 220 A C 2.097 179.610 177.584 -0.119 0.000 1.189 220 A CA 1.594 53.595 52.037 -0.060 0.000 0.615 220 A CB -0.733 18.294 19.000 0.045 0.000 0.830 220 A HN 0.493 nan 8.150 nan 0.000 0.443 221 E N -0.032 120.123 120.200 -0.076 0.000 2.112 221 E HA -0.079 4.270 4.350 -0.001 0.000 0.190 221 E C 0.060 176.611 176.600 -0.082 0.000 0.979 221 E CA 0.288 56.649 56.400 -0.064 0.000 0.814 221 E CB -0.069 29.610 29.700 -0.035 0.000 0.762 221 E HN 0.464 nan 8.360 nan 0.000 0.460 222 D N 1.548 121.886 120.400 -0.104 0.000 2.487 222 D HA -0.064 4.576 4.640 -0.001 0.000 0.243 222 D C -0.381 175.855 176.300 -0.105 0.000 1.154 222 D CA 0.237 54.181 54.000 -0.094 0.000 0.876 222 D CB 0.285 41.027 40.800 -0.096 0.000 1.161 222 D HN -0.094 nan 8.370 nan 0.000 0.478 223 N N 2.704 121.373 118.700 -0.052 0.000 2.482 223 N HA -0.047 4.693 4.740 -0.001 0.000 0.242 223 N C -0.816 174.681 175.510 -0.021 0.000 1.100 223 N CA -0.085 52.949 53.050 -0.026 0.000 0.946 223 N CB 0.279 38.780 38.487 0.023 0.000 1.227 223 N HN 0.198 nan 8.380 nan 0.000 0.508 224 S N 2.788 118.456 115.700 -0.054 0.000 2.506 224 S HA 0.193 4.663 4.470 -0.001 0.000 0.291 224 S C 1.331 175.916 174.600 -0.024 0.000 1.230 224 S CA -0.216 57.953 58.200 -0.052 0.000 1.107 224 S CB 0.361 63.506 63.200 -0.091 0.000 0.942 224 S HN 0.559 nan 8.310 nan 0.000 0.502 225 A N 4.652 127.444 122.820 -0.048 0.000 1.898 225 A HA 0.296 4.615 4.320 -0.001 0.000 0.214 225 A C 1.015 178.574 177.584 -0.041 0.000 1.183 225 A CA 0.919 52.880 52.037 -0.127 0.000 0.622 225 A CB -0.385 18.515 19.000 -0.167 0.000 0.824 225 A HN 1.284 nan 8.150 nan 0.000 0.444 226 S N -3.398 112.304 115.700 0.003 0.000 2.570 226 S HA 0.448 4.917 4.470 -0.001 0.000 0.270 226 S C 0.370 174.954 174.600 -0.027 0.000 1.149 226 S CA -0.026 58.203 58.200 0.049 0.000 0.837 226 S CB 1.340 64.599 63.200 0.099 0.000 1.124 226 S HN 0.159 nan 8.310 nan 0.000 0.465 227 V N 1.509 121.377 119.914 -0.075 0.000 2.407 227 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 227 V C 2.584 178.658 176.094 -0.034 0.000 1.055 227 V CA 2.292 64.558 62.300 -0.057 0.000 1.049 227 V CB -1.089 30.687 31.823 -0.079 0.000 0.662 227 V HN 0.883 nan 8.190 nan 0.000 0.455 228 Q N 0.215 120.000 119.800 -0.025 0.000 2.061 228 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 228 Q C 2.338 178.353 176.000 0.025 0.000 0.984 228 Q CA 2.209 58.014 55.803 0.005 0.000 0.846 228 Q CB -0.734 28.008 28.738 0.007 0.000 0.902 228 Q HN 0.659 nan 8.270 nan 0.000 0.421 229 A N -0.130 122.693 122.820 0.006 0.000 1.877 229 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 229 A C 2.283 179.888 177.584 0.034 0.000 1.186 229 A CA 1.972 54.017 52.037 0.015 0.000 0.620 229 A CB -1.024 17.965 19.000 -0.018 0.000 0.822 229 A HN 0.403 nan 8.150 nan 0.000 0.443 230 T N 0.837 115.385 114.554 -0.010 0.000 2.746 230 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 230 T C 2.013 176.663 174.700 -0.084 0.000 1.039 230 T CA 1.935 64.011 62.100 -0.039 0.000 1.142 230 T CB -0.443 68.394 68.868 -0.050 0.000 0.866 230 T HN 0.734 nan 8.240 nan 0.000 0.444 231 M N -0.097 119.442 119.600 -0.102 0.000 2.175 231 M HA -0.032 4.447 4.480 -0.001 0.000 0.264 231 M C 2.285 178.489 176.300 -0.159 0.000 1.063 231 M CA 1.654 56.803 55.300 -0.252 0.000 1.119 231 M CB -0.837 31.639 32.600 -0.207 0.000 1.377 231 M HN 0.208 nan 8.290 nan 0.000 0.415 232 Y N 1.538 121.777 120.300 -0.101 0.000 2.181 232 Y HA -0.152 4.397 4.550 -0.001 0.000 0.288 232 Y C 2.159 178.030 175.900 -0.048 0.000 1.146 232 Y CA 1.961 60.035 58.100 -0.044 0.000 1.164 232 Y CB -0.143 38.303 38.460 -0.024 0.000 0.982 232 Y HN 0.217 nan 8.280 nan 0.000 0.515 233 K N 0.293 120.723 120.400 0.051 0.000 1.987 233 K HA -0.270 4.049 4.320 -0.001 0.000 0.216 233 K C 2.251 178.771 176.600 -0.133 0.000 1.051 233 K CA 2.633 58.907 56.287 -0.021 0.000 0.942 233 K CB -0.466 32.038 32.500 0.007 0.000 0.722 233 K HN 0.528 nan 8.250 nan 0.000 0.444 234 M N -0.240 119.268 119.600 -0.152 0.000 2.192 234 M HA -0.191 4.288 4.480 -0.001 0.000 0.259 234 M C 2.134 178.391 176.300 -0.072 0.000 1.071 234 M CA 2.162 57.370 55.300 -0.154 0.000 1.082 234 M CB -0.620 31.837 32.600 -0.239 0.000 1.373 234 M HN 0.100 nan 8.290 nan 0.000 0.408 235 A N 0.469 123.236 122.820 -0.088 0.000 1.898 235 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 235 A C 2.048 179.532 177.584 -0.167 0.000 1.181 235 A CA 1.771 53.800 52.037 -0.013 0.000 0.620 235 A CB -0.786 18.191 19.000 -0.038 0.000 0.819 235 A HN 0.689 nan 8.150 nan 0.000 0.442 236 E N -0.384 119.633 120.200 -0.305 0.000 2.033 236 E HA -0.296 4.053 4.350 -0.001 0.000 0.199 236 E C 2.280 178.794 176.600 -0.144 0.000 1.011 236 E CA 1.811 58.059 56.400 -0.254 0.000 0.815 236 E CB -0.176 29.373 29.700 -0.251 0.000 0.755 236 E HN 0.745 nan 8.360 nan 0.000 0.451 237 Q N 0.062 119.791 119.800 -0.118 0.000 2.112 237 Q HA -0.195 4.145 4.340 -0.001 0.000 0.206 237 Q C 2.249 178.182 176.000 -0.112 0.000 0.987 237 Q CA 1.584 57.329 55.803 -0.095 0.000 0.858 237 Q CB -0.150 28.539 28.738 -0.082 0.000 0.905 237 Q HN 0.413 nan 8.270 nan 0.000 0.420 238 I N 0.128 120.622 120.570 -0.126 0.000 2.252 238 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 238 I C 2.099 178.111 176.117 -0.176 0.000 1.102 238 I CA 0.989 62.184 61.300 -0.175 0.000 1.385 238 I CB -0.262 37.621 38.000 -0.194 0.000 1.064 238 I HN 0.245 nan 8.210 nan 0.000 0.414 239 L N 0.504 121.642 121.223 -0.142 0.000 2.141 239 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 239 L C 2.832 179.641 176.870 -0.102 0.000 1.094 239 L CA 1.053 55.818 54.840 -0.125 0.000 0.763 239 L CB -0.517 41.477 42.059 -0.107 0.000 0.908 239 L HN 0.242 nan 8.230 nan 0.000 0.437 240 A N 0.014 122.779 122.820 -0.093 0.000 1.873 240 A HA -0.157 4.162 4.320 -0.001 0.000 0.215 240 A C 2.271 179.813 177.584 -0.069 0.000 1.186 240 A CA 1.040 53.035 52.037 -0.069 0.000 0.616 240 A CB -0.364 18.600 19.000 -0.060 0.000 0.823 240 A HN 0.277 nan 8.150 nan 0.000 0.442 241 R N -1.233 119.215 120.500 -0.087 0.000 2.237 241 R HA -0.022 4.318 4.340 -0.001 0.000 0.219 241 R C 0.190 176.441 176.300 -0.083 0.000 1.080 241 R CA 0.875 56.925 56.100 -0.083 0.000 0.995 241 R CB -0.078 30.161 30.300 -0.100 0.000 0.875 241 R HN 0.530 nan 8.270 nan 0.000 0.462 242 Q N -0.161 119.577 119.800 -0.104 0.000 2.295 242 Q HA 0.111 4.450 4.340 -0.001 0.000 0.259 242 Q C -0.335 175.616 176.000 -0.081 0.000 0.966 242 Q CA -0.198 55.549 55.803 -0.093 0.000 0.763 242 Q CB 1.897 30.541 28.738 -0.156 0.000 1.283 242 Q HN -0.244 nan 8.270 nan 0.000 0.445 243 Q N 2.641 122.420 119.800 -0.036 0.000 2.311 243 Q HA 0.101 4.440 4.340 -0.001 0.000 0.203 243 Q C 0.747 176.741 176.000 -0.010 0.000 0.954 243 Q CA 0.747 56.536 55.803 -0.024 0.000 0.885 243 Q CB 0.284 29.017 28.738 -0.007 0.000 0.963 243 Q HN 0.682 nan 8.270 nan 0.000 0.471 244 L N -0.350 120.891 121.223 0.030 0.000 2.313 244 L HA 0.082 4.421 4.340 -0.001 0.000 0.214 244 L C 0.122 177.032 176.870 0.067 0.000 1.119 244 L CA 0.629 55.544 54.840 0.126 0.000 0.809 244 L CB -0.418 41.862 42.059 0.369 0.000 0.933 244 L HN 0.155 nan 8.230 nan 0.000 0.449 245 I N -0.502 119.982 120.570 -0.143 0.000 2.416 245 I HA -0.008 4.161 4.170 -0.001 0.000 0.288 245 I C 1.554 177.597 176.117 -0.124 0.000 1.051 245 I CA 0.475 61.618 61.300 -0.263 0.000 1.375 245 I CB 0.882 38.648 38.000 -0.391 0.000 1.407 245 I HN 0.118 nan 8.210 nan 0.000 0.516 246 E N 2.388 122.536 120.200 -0.086 0.000 2.216 246 E HA 0.023 4.373 4.350 -0.001 0.000 0.192 246 E C 0.177 176.749 176.600 -0.046 0.000 0.973 246 E CA 0.616 56.986 56.400 -0.050 0.000 0.851 246 E CB 0.426 30.108 29.700 -0.031 0.000 0.804 246 E HN 0.764 nan 8.360 nan 0.000 0.477 247 T N -2.436 112.088 114.554 -0.050 0.000 2.894 247 T HA 0.523 4.873 4.350 -0.001 0.000 0.309 247 T C -0.988 173.694 174.700 -0.030 0.000 1.208 247 T CA -0.910 61.169 62.100 -0.033 0.000 1.016 247 T CB 1.985 70.842 68.868 -0.019 0.000 1.192 247 T HN -0.188 nan 8.240 nan 0.000 0.491 248 V N 1.984 121.886 119.914 -0.019 0.000 2.531 248 V HA 0.600 4.719 4.120 -0.001 0.000 0.301 248 V C -0.319 175.770 176.094 -0.008 0.000 1.034 248 V CA -0.682 61.612 62.300 -0.010 0.000 0.865 248 V CB 1.587 33.404 31.823 -0.010 0.000 0.995 248 V HN 1.042 nan 8.190 nan 0.000 0.424 249 E N 3.142 123.305 120.200 -0.061 0.000 2.158 249 E HA 0.533 4.883 4.350 -0.001 0.000 0.271 249 E C -1.877 174.643 176.600 -0.134 0.000 0.911 249 E CA -0.516 55.859 56.400 -0.042 0.000 0.767 249 E CB 1.455 31.129 29.700 -0.043 0.000 1.120 249 E HN 0.616 nan 8.360 nan 0.000 0.405 250 Y N 1.318 121.633 120.300 0.026 0.000 2.468 250 Y HA 0.393 4.942 4.550 -0.001 0.000 0.342 250 Y C -0.075 175.833 175.900 0.014 0.000 1.021 250 Y CA -0.485 57.630 58.100 0.025 0.000 1.079 250 Y CB 2.391 40.864 38.460 0.022 0.000 1.226 250 Y HN 0.364 nan 8.280 nan 0.000 0.460 251 S N 4.478 120.287 115.700 0.180 0.000 2.750 251 S HA 0.672 5.141 4.470 -0.001 0.000 0.276 251 S C -1.901 172.751 174.600 0.086 0.000 1.165 251 S CA -0.586 57.670 58.200 0.094 0.000 1.047 251 S CB -0.082 63.141 63.200 0.039 0.000 1.056 251 S HN 0.609 nan 8.310 nan 0.000 0.481 252 L N 5.380 126.639 121.223 0.060 0.000 2.362 252 L HA 0.638 4.977 4.340 -0.001 0.000 0.275 252 L C -2.552 174.309 176.870 -0.015 0.000 0.998 252 L CA -2.313 52.542 54.840 0.026 0.000 0.820 252 L CB 2.527 44.600 42.059 0.023 0.000 1.270 252 L HN 0.414 nan 8.230 nan 0.000 0.415 253 P HA 0.161 nan 4.420 nan 0.000 0.292 253 P C -1.129 176.109 177.300 -0.104 0.000 1.287 253 P CA -0.469 62.587 63.100 -0.073 0.000 0.800 253 P CB 1.026 32.682 31.700 -0.074 0.000 0.945 254 N N 3.232 121.836 118.700 -0.161 0.000 2.645 254 N HA 0.061 4.800 4.740 -0.001 0.000 0.233 254 N C -0.522 174.729 175.510 -0.432 0.000 1.058 254 N CA -0.308 52.617 53.050 -0.209 0.000 0.942 254 N CB -0.025 38.363 38.487 -0.165 0.000 1.210 254 N HN 0.102 nan 8.380 nan 0.000 0.512 255 K N 3.733 123.982 120.400 -0.251 0.000 2.336 255 K HA 0.067 4.386 4.320 -0.001 0.000 0.290 255 K C -0.187 176.318 176.600 -0.158 0.000 1.067 255 K CA -0.265 55.873 56.287 -0.247 0.000 0.962 255 K CB 0.032 32.491 32.500 -0.067 0.000 1.008 255 K HN 0.521 nan 8.250 nan 0.000 0.467 256 H N 2.479 121.531 119.070 -0.030 0.000 2.732 256 H HA 0.062 4.617 4.556 -0.001 0.000 0.351 256 H C -0.539 174.719 175.328 -0.116 0.000 1.090 256 H CA 0.066 56.126 56.048 0.019 0.000 1.431 256 H CB 0.195 29.979 29.762 0.038 0.000 1.447 256 H HN 0.402 nan 8.280 nan 0.000 0.582 257 Y N 2.022 122.408 120.300 0.143 0.000 2.328 257 Y HA 0.176 4.725 4.550 -0.001 0.000 0.333 257 Y C -0.287 175.897 175.900 0.474 0.000 0.958 257 Y CA -0.718 57.460 58.100 0.130 0.000 1.167 257 Y CB 0.685 39.115 38.460 -0.051 0.000 1.151 257 Y HN 0.407 nan 8.280 nan 0.000 0.470 258 F N 1.789 121.933 119.950 0.324 0.000 2.379 258 F HA 0.325 4.851 4.527 -0.001 0.000 0.332 258 F C 0.734 176.813 175.800 0.465 0.000 1.096 258 F CA -1.667 56.528 58.000 0.323 0.000 1.105 258 F CB 0.917 40.017 39.000 0.168 0.000 1.189 258 F HN 0.444 nan 8.300 nan 0.000 0.515 259 E N 1.720 122.197 120.200 0.460 0.000 2.343 259 E HA 0.351 4.700 4.350 -0.001 0.000 0.269 259 E C -0.971 175.649 176.600 0.034 0.000 1.047 259 E CA -0.377 56.065 56.400 0.070 0.000 0.874 259 E CB 1.188 30.908 29.700 0.033 0.000 1.033 259 E HN 0.297 nan 8.360 nan 0.000 0.409 260 I N 2.483 123.000 120.570 -0.088 0.000 2.405 260 I HA 0.056 4.225 4.170 -0.001 0.000 0.280 260 I C -0.165 175.962 176.117 0.018 0.000 1.027 260 I CA -0.470 60.843 61.300 0.021 0.000 1.161 260 I CB 1.080 39.110 38.000 0.051 0.000 1.300 260 I HN 0.312 nan 8.210 nan 0.000 0.463 261 D N 6.889 127.334 120.400 0.074 0.000 2.382 261 D HA 0.087 4.726 4.640 -0.001 0.000 0.259 261 D C 0.390 176.790 176.300 0.167 0.000 1.224 261 D CA 0.444 54.498 54.000 0.091 0.000 0.894 261 D CB 1.066 41.936 40.800 0.116 0.000 1.127 261 D HN 0.519 nan 8.370 nan 0.000 0.487 262 L N 3.351 124.573 121.223 -0.002 0.000 2.769 262 L HA -0.017 4.322 4.340 -0.001 0.000 0.240 262 L C 2.321 178.926 176.870 -0.443 0.000 1.163 262 L CA -0.114 54.574 54.840 -0.253 0.000 0.962 262 L CB 0.057 41.981 42.059 -0.225 0.000 1.258 262 L HN 0.387 nan 8.230 nan 0.000 0.513 263 S N 1.207 116.810 115.700 -0.161 0.000 2.374 263 S HA -0.239 4.230 4.470 -0.001 0.000 0.227 263 S C 1.864 176.391 174.600 -0.122 0.000 1.037 263 S CA 1.380 59.519 58.200 -0.102 0.000 1.024 263 S CB -0.598 62.609 63.200 0.012 0.000 0.861 263 S HN 0.687 nan 8.310 nan 0.000 0.456 264 W N 1.631 122.961 121.300 0.049 0.000 2.436 264 W HA 0.003 4.662 4.660 -0.001 0.000 0.261 264 W C 0.756 177.325 176.519 0.083 0.000 1.222 264 W CA 0.679 58.055 57.345 0.052 0.000 1.191 264 W CB -1.318 28.172 29.460 0.051 0.000 1.132 264 W HN 0.579 nan 8.180 nan 0.000 0.596 265 H N 1.450 120.006 119.070 -0.856 0.000 2.691 265 H HA 0.272 4.827 4.556 -0.001 0.000 0.281 265 H C 0.560 175.659 175.328 -0.381 0.000 1.121 265 H CA -0.659 54.938 56.048 -0.751 0.000 1.254 265 H CB 0.082 29.025 29.762 -1.365 0.000 1.390 265 H HN -0.013 nan 8.280 nan 0.000 0.491 266 K N 3.682 123.799 120.400 -0.472 0.000 3.016 266 K HA -0.221 4.099 4.320 -0.001 0.000 0.262 266 K C 0.876 177.364 176.600 -0.187 0.000 1.043 266 K CA 0.756 56.846 56.287 -0.328 0.000 0.761 266 K CB -1.522 30.735 32.500 -0.406 0.000 1.230 266 K HN 1.105 nan 8.250 nan 0.000 0.485 267 G N 0.053 108.762 108.800 -0.151 0.000 2.283 267 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.280 267 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.280 267 G C -0.017 174.826 174.900 -0.095 0.000 1.029 267 G CA 0.123 45.166 45.100 -0.096 0.000 0.840 267 G HN 0.222 nan 8.290 nan 0.000 0.505 268 L N 0.606 121.753 121.223 -0.127 0.000 2.534 268 L HA 0.281 4.620 4.340 -0.001 0.000 0.271 268 L C 0.528 177.345 176.870 -0.089 0.000 1.178 268 L CA 0.021 54.801 54.840 -0.100 0.000 0.907 268 L CB 0.615 42.609 42.059 -0.109 0.000 1.164 268 L HN 0.290 nan 8.230 nan 0.000 0.482 269 Q N 4.199 123.963 119.800 -0.060 0.000 2.337 269 Q HA 0.159 4.498 4.340 -0.001 0.000 0.255 269 Q C 0.267 176.235 176.000 -0.053 0.000 0.997 269 Q CA 0.149 55.925 55.803 -0.046 0.000 0.925 269 Q CB 0.732 29.453 28.738 -0.029 0.000 1.212 269 Q HN 0.572 nan 8.270 nan 0.000 0.436 270 N N 0.699 119.361 118.700 -0.064 0.000 2.118 270 N HA -0.030 4.709 4.740 -0.001 0.000 0.226 270 N C -0.292 175.145 175.510 -0.123 0.000 1.305 270 N CA 0.291 53.282 53.050 -0.097 0.000 0.890 270 N CB 0.885 39.303 38.487 -0.115 0.000 1.118 270 N HN 0.529 nan 8.380 nan 0.000 0.511 271 T N -3.069 111.446 114.554 -0.066 0.000 2.910 271 T HA 0.661 5.010 4.350 -0.001 0.000 0.279 271 T C 1.166 175.867 174.700 0.001 0.000 0.989 271 T CA 0.171 62.245 62.100 -0.044 0.000 0.968 271 T CB 1.000 69.863 68.868 -0.008 0.000 1.135 271 T HN 0.267 nan 8.240 nan 0.000 0.562 272 G N 1.600 110.426 108.800 0.044 0.000 2.652 272 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.318 272 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.318 272 G C 0.784 175.736 174.900 0.086 0.000 1.295 272 G CA 1.017 46.164 45.100 0.079 0.000 0.999 272 G HN 1.062 nan 8.290 nan 0.000 0.548 273 K N 0.725 121.169 120.400 0.072 0.000 2.360 273 K HA 0.015 4.334 4.320 -0.001 0.000 0.201 273 K C 2.071 178.706 176.600 0.057 0.000 1.046 273 K CA 1.904 58.232 56.287 0.069 0.000 0.945 273 K CB -0.369 32.160 32.500 0.049 0.000 0.750 273 K HN 0.467 nan 8.250 nan 0.000 0.464 274 N N -0.293 118.429 118.700 0.036 0.000 2.336 274 N HA 0.142 4.881 4.740 -0.001 0.000 0.189 274 N C -0.874 174.634 175.510 -0.003 0.000 1.113 274 N CA 0.091 53.150 53.050 0.016 0.000 0.858 274 N CB 0.597 39.083 38.487 -0.003 0.000 0.970 274 N HN 0.130 nan 8.380 nan 0.000 0.471 275 A N 0.674 123.497 122.820 0.004 0.000 2.491 275 A HA 0.087 4.406 4.320 -0.001 0.000 0.261 275 A C 0.725 178.321 177.584 0.020 0.000 1.101 275 A CA 0.329 52.308 52.037 -0.098 0.000 0.772 275 A CB 0.287 19.223 19.000 -0.107 0.000 1.043 275 A HN 0.328 nan 8.150 nan 0.000 0.501 276 E N 1.594 121.760 120.200 -0.058 0.000 2.713 276 E HA 0.124 4.473 4.350 -0.001 0.000 0.201 276 E C -0.514 176.186 176.600 0.167 0.000 0.935 276 E CA 0.124 56.586 56.400 0.103 0.000 1.273 276 E CB 0.589 30.319 29.700 0.050 0.000 1.221 276 E HN 0.487 nan 8.360 nan 0.000 0.547 277 V N 2.666 122.573 119.914 -0.011 0.000 2.407 277 V HA 0.317 4.436 4.120 -0.001 0.000 0.278 277 V C -0.747 175.309 176.094 -0.063 0.000 1.037 277 V CA -0.107 62.234 62.300 0.068 0.000 0.900 277 V CB 0.473 32.310 31.823 0.022 0.000 0.983 277 V HN 0.050 nan 8.190 nan 0.000 0.459 278 F N 1.831 121.866 119.950 0.141 0.000 2.654 278 F HA 0.816 5.342 4.527 -0.001 0.000 0.334 278 F C 0.308 176.202 175.800 0.157 0.000 1.078 278 F CA -1.020 57.091 58.000 0.185 0.000 0.986 278 F CB 1.805 40.965 39.000 0.267 0.000 1.362 278 F HN 0.436 nan 8.300 nan 0.000 0.498 279 A N 2.031 125.078 122.820 0.377 0.000 2.328 279 A HA 0.701 5.020 4.320 -0.001 0.000 0.318 279 A C -2.845 174.731 177.584 -0.013 0.000 1.347 279 A CA -1.737 50.398 52.037 0.163 0.000 0.842 279 A CB 0.010 19.098 19.000 0.146 0.000 1.148 279 A HN 0.317 nan 8.150 nan 0.000 0.499 280 P HA 0.156 nan 4.420 nan 0.000 0.271 280 P C -0.647 176.389 177.300 -0.439 0.000 1.220 280 P CA 0.193 62.906 63.100 -0.644 0.000 0.768 280 P CB 0.651 31.966 31.700 -0.641 0.000 0.848 281 Q N 1.860 121.348 119.800 -0.520 0.000 2.274 281 Q HA 0.210 4.549 4.340 -0.001 0.000 0.256 281 Q C 0.978 176.801 176.000 -0.295 0.000 0.927 281 Q CA 0.001 55.557 55.803 -0.412 0.000 0.939 281 Q CB 1.040 29.430 28.738 -0.580 0.000 1.201 281 Q HN 0.370 nan 8.270 nan 0.000 0.426 282 S N 1.928 117.508 115.700 -0.201 0.000 2.402 282 S HA -0.104 4.365 4.470 -0.001 0.000 0.229 282 S C 0.101 174.627 174.600 -0.123 0.000 1.021 282 S CA 1.395 59.508 58.200 -0.145 0.000 0.974 282 S CB 0.052 63.191 63.200 -0.100 0.000 0.800 282 S HN 0.801 nan 8.310 nan 0.000 0.484 283 D N -1.217 119.114 120.400 -0.115 0.000 2.694 283 D HA 0.401 5.040 4.640 -0.001 0.000 0.260 283 D C -3.012 173.260 176.300 -0.047 0.000 1.250 283 D CA -1.359 52.599 54.000 -0.070 0.000 0.763 283 D CB 0.307 41.080 40.800 -0.046 0.000 1.311 283 D HN -0.074 nan 8.370 nan 0.000 0.420 284 P HA 0.351 nan 4.420 nan 0.000 0.318 284 P C -1.022 176.306 177.300 0.047 0.000 1.309 284 P CA -0.553 62.561 63.100 0.024 0.000 0.736 284 P CB 0.273 32.003 31.700 0.050 0.000 1.440 285 N N -2.660 116.062 118.700 0.036 0.000 2.405 285 N HA 0.279 5.018 4.740 -0.001 0.000 0.274 285 N C -0.436 175.078 175.510 0.007 0.000 1.170 285 N CA -0.669 52.346 53.050 -0.057 0.000 0.848 285 N CB 1.403 39.788 38.487 -0.170 0.000 1.629 285 N HN 0.468 nan 8.380 nan 0.000 0.481 286 G N 0.110 108.902 108.800 -0.013 0.000 2.527 286 G HA2 0.432 4.391 3.960 -0.001 0.000 0.248 286 G HA3 0.432 4.391 3.960 -0.001 0.000 0.248 286 G C -0.798 174.071 174.900 -0.052 0.000 1.231 286 G CA -0.285 44.822 45.100 0.011 0.000 0.838 286 G HN 0.507 nan 8.290 nan 0.000 0.570 287 L N 1.986 123.189 121.223 -0.034 0.000 2.446 287 L HA 0.645 4.985 4.340 -0.001 0.000 0.268 287 L C -1.028 175.829 176.870 -0.022 0.000 0.975 287 L CA -0.773 54.048 54.840 -0.031 0.000 0.848 287 L CB 1.532 43.578 42.059 -0.022 0.000 1.225 287 L HN 0.419 nan 8.230 nan 0.000 0.410 288 I N 4.958 125.518 120.570 -0.017 0.000 2.418 288 I HA 0.512 4.681 4.170 -0.001 0.000 0.287 288 I C -0.355 175.776 176.117 0.023 0.000 1.008 288 I CA -0.401 60.896 61.300 -0.005 0.000 1.104 288 I CB 1.581 39.567 38.000 -0.023 0.000 1.264 288 I HN 0.485 nan 8.210 nan 0.000 0.438 289 K N 4.927 125.345 120.400 0.031 0.000 2.340 289 K HA 0.892 5.211 4.320 -0.001 0.000 0.244 289 K C -1.262 175.378 176.600 0.067 0.000 0.973 289 K CA -0.870 55.449 56.287 0.052 0.000 0.828 289 K CB 2.767 35.287 32.500 0.034 0.000 1.226 289 K HN 0.724 nan 8.250 nan 0.000 0.437 290 C N 0.194 119.549 119.300 0.091 0.000 3.218 290 C HA 0.359 4.818 4.460 -0.001 0.000 0.420 290 C C -1.504 173.553 174.990 0.111 0.000 0.987 290 C CA -0.383 58.697 59.018 0.103 0.000 1.196 290 C CB 0.866 28.682 27.740 0.127 0.000 1.576 290 C HN 0.829 nan 8.230 nan 0.000 0.594 291 T N 4.901 119.507 114.554 0.087 0.000 2.809 291 T HA 0.536 4.885 4.350 -0.001 0.000 0.296 291 T C -0.325 174.421 174.700 0.077 0.000 1.015 291 T CA -0.332 61.807 62.100 0.065 0.000 0.954 291 T CB 1.209 70.099 68.868 0.037 0.000 0.950 291 T HN 0.767 nan 8.240 nan 0.000 0.450 292 V N 3.631 123.583 119.914 0.064 0.000 2.350 292 V HA 0.688 4.807 4.120 -0.001 0.000 0.276 292 V C 0.884 176.984 176.094 0.010 0.000 1.028 292 V CA -0.432 61.896 62.300 0.046 0.000 0.860 292 V CB 1.171 32.958 31.823 -0.061 0.000 0.990 292 V HN 0.996 nan 8.190 nan 0.000 0.453 293 G N 4.483 113.300 108.800 0.028 0.000 2.795 293 G HA2 0.592 4.551 3.960 -0.001 0.000 0.267 293 G HA3 0.592 4.551 3.960 -0.001 0.000 0.267 293 G C -0.540 174.363 174.900 0.006 0.000 1.362 293 G CA -0.982 44.124 45.100 0.009 0.000 1.048 293 G HN 0.565 nan 8.290 nan 0.000 0.547 294 R N 0.116 120.617 120.500 0.002 0.000 2.265 294 R HA 0.441 4.781 4.340 -0.001 0.000 0.319 294 R C 0.757 177.066 176.300 0.015 0.000 1.006 294 R CA -0.174 55.927 56.100 0.002 0.000 0.880 294 R CB 1.503 31.798 30.300 -0.007 0.000 1.077 294 R HN 0.560 nan 8.270 nan 0.000 0.454 295 S N 0.000 115.713 115.700 0.022 0.000 2.498 295 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 295 S CA 0.000 58.215 58.200 0.026 0.000 1.107 295 S CB 0.000 63.218 63.200 0.029 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517