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 1r4u_1_A 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 0.000 177.557 177.584 -0.046 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 3 V N 3.278 123.156 119.914 -0.060 0.000 2.427 3 V HA 0.197 4.317 4.120 -0.000 0.000 0.268 3 V C 0.938 176.980 176.094 -0.086 0.000 1.046 3 V CA 0.022 62.255 62.300 -0.111 0.000 0.970 3 V CB 0.912 32.637 31.823 -0.163 0.000 1.001 3 V HN 0.875 nan 8.190 nan 0.000 0.476 4 K N 3.416 123.763 120.400 -0.088 0.000 2.242 4 K HA 0.409 4.729 4.320 -0.000 0.000 0.200 4 K C 0.500 177.061 176.600 -0.064 0.000 1.050 4 K CA 0.847 57.097 56.287 -0.061 0.000 0.981 4 K CB 0.715 33.185 32.500 -0.051 0.000 0.795 4 K HN 0.724 nan 8.250 nan 0.000 0.477 5 A N 0.300 123.062 122.820 -0.097 0.000 2.589 5 A HA 0.728 5.048 4.320 -0.000 0.000 0.296 5 A C -1.743 175.756 177.584 -0.141 0.000 1.062 5 A CA -0.321 51.665 52.037 -0.084 0.000 0.686 5 A CB 1.740 20.703 19.000 -0.062 0.000 1.282 5 A HN 0.073 nan 8.150 nan 0.000 0.404 6 A N 1.302 124.063 122.820 -0.098 0.000 2.540 6 A HA 0.893 5.213 4.320 -0.000 0.000 0.297 6 A C -0.692 176.928 177.584 0.060 0.000 1.056 6 A CA -0.279 51.688 52.037 -0.118 0.000 0.700 6 A CB 1.263 20.063 19.000 -0.333 0.000 1.280 6 A HN 1.907 nan 8.150 nan 0.000 0.398 7 R N 0.431 121.010 120.500 0.131 0.000 2.680 7 R HA 0.836 5.176 4.340 -0.000 0.000 0.269 7 R C -1.489 174.970 176.300 0.265 0.000 1.026 7 R CA -0.776 55.432 56.100 0.180 0.000 0.889 7 R CB 1.389 31.732 30.300 0.071 0.000 1.241 7 R HN 1.544 nan 8.270 nan 0.000 0.463 8 Y N -1.099 119.215 120.300 0.023 0.000 2.656 8 Y HA 0.850 5.400 4.550 -0.000 0.000 0.334 8 Y C -0.610 175.250 175.900 -0.068 0.000 1.179 8 Y CA -0.255 57.844 58.100 -0.001 0.000 1.050 8 Y CB 1.297 39.767 38.460 0.016 0.000 1.308 8 Y HN 1.099 nan 8.280 nan 0.000 0.456 9 G N 1.618 110.185 108.800 -0.388 0.000 2.452 9 G HA2 0.416 4.376 3.960 -0.000 0.000 0.224 9 G HA3 0.416 4.376 3.960 -0.000 0.000 0.224 9 G C -2.125 172.649 174.900 -0.209 0.000 1.208 9 G CA -1.012 43.795 45.100 -0.489 0.000 0.946 9 G HN 0.610 nan 8.290 nan 0.000 0.481 10 K N 0.357 120.643 120.400 -0.190 0.000 2.378 10 K HA 0.663 4.983 4.320 -0.000 0.000 0.252 10 K C -1.623 174.928 176.600 -0.082 0.000 0.931 10 K CA -0.662 55.562 56.287 -0.104 0.000 0.794 10 K CB 2.012 34.450 32.500 -0.104 0.000 1.181 10 K HN 0.535 nan 8.250 nan 0.000 0.425 11 D N 1.349 121.722 120.400 -0.044 0.000 2.374 11 D HA 0.422 5.061 4.640 -0.000 0.000 0.239 11 D C -0.604 175.694 176.300 -0.004 0.000 0.991 11 D CA 0.080 54.064 54.000 -0.026 0.000 0.960 11 D CB 0.836 41.625 40.800 -0.018 0.000 1.284 11 D HN 0.610 nan 8.370 nan 0.000 0.512 12 N N 0.384 119.091 118.700 0.012 0.000 2.735 12 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 12 N C -0.916 174.623 175.510 0.048 0.000 1.083 12 N CA 0.393 53.464 53.050 0.035 0.000 0.703 12 N CB -1.313 37.192 38.487 0.030 0.000 1.005 12 N HN 0.152 nan 8.380 nan 0.000 0.550 13 V N 1.410 121.350 119.914 0.043 0.000 2.372 13 V HA 0.153 4.273 4.120 -0.000 0.000 0.261 13 V C 1.167 177.334 176.094 0.123 0.000 1.055 13 V CA -0.278 62.057 62.300 0.058 0.000 0.930 13 V CB 0.679 32.487 31.823 -0.025 0.000 1.031 13 V HN 0.071 nan 8.190 nan 0.000 0.479 14 R N 3.578 124.175 120.500 0.160 0.000 2.340 14 R HA 0.643 4.983 4.340 -0.000 0.000 0.300 14 R C -0.980 175.469 176.300 0.247 0.000 1.069 14 R CA -0.369 55.841 56.100 0.182 0.000 0.984 14 R CB 1.476 31.858 30.300 0.136 0.000 1.003 14 R HN 0.502 nan 8.270 nan 0.000 0.459 15 V N 3.820 123.879 119.914 0.242 0.000 2.686 15 V HA 0.273 4.393 4.120 -0.000 0.000 0.306 15 V C -1.304 174.945 176.094 0.258 0.000 1.065 15 V CA -0.988 61.468 62.300 0.259 0.000 0.894 15 V CB 1.679 33.631 31.823 0.215 0.000 1.004 15 V HN 0.677 nan 8.190 nan 0.000 0.424 16 Y N 4.048 124.397 120.300 0.082 0.000 2.446 16 Y HA 0.774 5.324 4.550 -0.000 0.000 0.345 16 Y C -0.492 175.426 175.900 0.029 0.000 0.984 16 Y CA -0.817 57.322 58.100 0.065 0.000 1.058 16 Y CB 1.817 40.295 38.460 0.031 0.000 1.220 16 Y HN 0.650 nan 8.280 nan 0.000 0.455 17 K N 5.256 125.433 120.400 -0.373 0.000 2.468 17 K HA 0.685 5.005 4.320 -0.000 0.000 0.252 17 K C -2.319 173.981 176.600 -0.500 0.000 0.932 17 K CA -0.932 55.194 56.287 -0.268 0.000 0.794 17 K CB 2.250 34.676 32.500 -0.123 0.000 1.241 17 K HN 0.619 nan 8.250 nan 0.000 0.428 18 V N 4.095 123.839 119.914 -0.283 0.000 2.628 18 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 18 V C -1.232 174.873 176.094 0.019 0.000 1.045 18 V CA -0.422 61.761 62.300 -0.194 0.000 0.905 18 V CB 1.572 33.357 31.823 -0.063 0.000 0.997 18 V HN 0.913 nan 8.190 nan 0.000 0.436 19 H N 6.002 125.070 119.070 -0.003 0.000 2.466 19 H HA 0.527 5.083 4.556 0.000 0.000 0.338 19 H C -1.107 174.243 175.328 0.036 0.000 1.091 19 H CA -0.767 55.307 56.048 0.042 0.000 1.207 19 H CB 1.601 31.430 29.762 0.112 0.000 1.466 19 H HN 0.658 nan 8.280 nan 0.000 0.493 20 K N 4.143 124.177 120.400 -0.611 0.000 2.394 20 K HA 0.100 4.420 4.320 -0.000 0.000 0.260 20 K C -0.775 175.544 176.600 -0.469 0.000 0.967 20 K CA -0.859 55.211 56.287 -0.362 0.000 0.855 20 K CB 1.736 34.132 32.500 -0.173 0.000 1.101 20 K HN 0.517 nan 8.250 nan 0.000 0.433 21 D N 3.770 124.029 120.400 -0.234 0.000 2.336 21 D HA -0.024 4.616 4.640 -0.000 0.000 0.249 21 D C 0.839 177.112 176.300 -0.046 0.000 1.213 21 D CA 0.047 54.002 54.000 -0.074 0.000 0.870 21 D CB 0.969 41.817 40.800 0.081 0.000 1.076 21 D HN 0.653 nan 8.370 nan 0.000 0.483 22 E N 3.423 123.595 120.200 -0.047 0.000 2.150 22 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 22 E C 1.060 177.655 176.600 -0.008 0.000 0.985 22 E CA 0.749 57.132 56.400 -0.028 0.000 0.814 22 E CB 0.058 29.742 29.700 -0.026 0.000 0.752 22 E HN 0.404 nan 8.360 nan 0.000 0.466 23 K N 1.011 121.413 120.400 0.004 0.000 1.973 23 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 23 K C 2.558 179.163 176.600 0.008 0.000 1.047 23 K CA 2.168 58.461 56.287 0.009 0.000 0.937 23 K CB -0.524 31.987 32.500 0.019 0.000 0.721 23 K HN 0.291 nan 8.250 nan 0.000 0.440 24 T N -2.777 111.786 114.554 0.015 0.000 3.067 24 T HA 0.165 4.515 4.350 -0.000 0.000 0.257 24 T C 1.563 176.266 174.700 0.005 0.000 1.105 24 T CA 0.577 62.684 62.100 0.011 0.000 1.104 24 T CB 0.184 69.064 68.868 0.021 0.000 0.925 24 T HN 0.464 nan 8.240 nan 0.000 0.498 25 G N 0.773 109.578 108.800 0.009 0.000 2.179 25 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 25 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 25 G C 0.103 175.024 174.900 0.035 0.000 0.977 25 G CA 0.052 45.160 45.100 0.014 0.000 0.641 25 G HN 0.720 nan 8.290 nan 0.000 0.533 26 V N 1.452 121.388 119.914 0.037 0.000 2.614 26 V HA 0.421 4.541 4.120 -0.000 0.000 0.291 26 V C 0.611 176.769 176.094 0.106 0.000 1.049 26 V CA 0.194 62.531 62.300 0.062 0.000 1.038 26 V CB 1.471 33.330 31.823 0.060 0.000 0.980 26 V HN 0.470 nan 8.190 nan 0.000 0.481 27 Q N 2.439 122.338 119.800 0.165 0.000 2.345 27 Q HA 0.628 4.968 4.340 -0.000 0.000 0.268 27 Q C -0.907 175.269 176.000 0.294 0.000 1.054 27 Q CA -0.638 55.282 55.803 0.195 0.000 0.835 27 Q CB 2.470 31.331 28.738 0.206 0.000 1.339 27 Q HN 0.732 nan 8.270 nan 0.000 0.447 28 T N 1.036 115.690 114.554 0.165 0.000 2.881 28 T HA 0.488 4.838 4.350 -0.000 0.000 0.290 28 T C -0.579 173.870 174.700 -0.419 0.000 1.000 28 T CA -0.674 61.412 62.100 -0.023 0.000 0.978 28 T CB 1.396 70.264 68.868 0.001 0.000 0.997 28 T HN 0.466 nan 8.240 nan 0.000 0.443 29 V N 1.023 120.405 119.914 -0.887 0.000 2.769 29 V HA 0.860 4.980 4.120 -0.000 0.000 0.312 29 V C -1.772 173.682 176.094 -1.067 0.000 1.058 29 V CA -0.965 60.745 62.300 -0.983 0.000 0.952 29 V CB 1.367 32.532 31.823 -1.097 0.000 1.019 29 V HN 0.822 nan 8.190 nan 0.000 0.445 30 Y N 0.855 120.902 120.300 -0.421 0.000 2.406 30 Y HA 0.745 5.295 4.550 -0.000 0.000 0.340 30 Y C -0.095 175.743 175.900 -0.104 0.000 0.975 30 Y CA -0.538 57.443 58.100 -0.199 0.000 1.056 30 Y CB 2.145 40.469 38.460 -0.227 0.000 1.210 30 Y HN 0.894 nan 8.280 nan 0.000 0.448 31 E N 5.146 125.488 120.200 0.236 0.000 2.275 31 E HA 0.707 5.057 4.350 -0.000 0.000 0.270 31 E C -1.321 175.452 176.600 0.288 0.000 0.882 31 E CA -0.809 55.783 56.400 0.321 0.000 0.758 31 E CB 1.465 31.493 29.700 0.546 0.000 1.195 31 E HN 0.738 nan 8.360 nan 0.000 0.419 32 M N 0.720 120.479 119.600 0.264 0.000 2.664 32 M HA 0.623 5.103 4.480 -0.000 0.000 0.279 32 M C -1.254 175.191 176.300 0.242 0.000 1.275 32 M CA -0.836 54.565 55.300 0.169 0.000 0.829 32 M CB 2.306 34.933 32.600 0.046 0.000 1.727 32 M HN 0.223 nan 8.290 nan 0.000 0.459 33 T N 1.413 116.065 114.554 0.164 0.000 2.841 33 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 33 T C -0.857 173.894 174.700 0.085 0.000 0.991 33 T CA -0.512 61.689 62.100 0.169 0.000 0.966 33 T CB 1.868 70.874 68.868 0.229 0.000 0.962 33 T HN 0.501 nan 8.240 nan 0.000 0.438 34 V N 2.089 122.052 119.914 0.081 0.000 2.715 34 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 34 V C -0.264 175.838 176.094 0.014 0.000 1.054 34 V CA -0.863 61.470 62.300 0.055 0.000 0.928 34 V CB 1.925 33.804 31.823 0.094 0.000 1.007 34 V HN 1.072 nan 8.190 nan 0.000 0.437 35 C N 4.652 123.945 119.300 -0.012 0.000 2.482 35 C HA 0.872 5.332 4.460 -0.000 0.000 0.317 35 C C -0.790 174.157 174.990 -0.071 0.000 1.197 35 C CA -0.143 58.850 59.018 -0.042 0.000 1.432 35 C CB 0.796 28.515 27.740 -0.036 0.000 2.062 35 C HN 0.733 nan 8.230 nan 0.000 0.471 36 V N 7.059 126.898 119.914 -0.124 0.000 2.531 36 V HA 0.558 4.678 4.120 -0.000 0.000 0.301 36 V C -0.522 175.413 176.094 -0.265 0.000 1.034 36 V CA -0.335 61.848 62.300 -0.195 0.000 0.865 36 V CB 1.683 33.342 31.823 -0.274 0.000 0.995 36 V HN 0.821 nan 8.190 nan 0.000 0.424 37 L N 5.622 126.717 121.223 -0.215 0.000 2.365 37 L HA 0.655 4.995 4.340 -0.000 0.000 0.273 37 L C -0.826 175.908 176.870 -0.227 0.000 1.000 37 L CA -0.526 54.179 54.840 -0.225 0.000 0.819 37 L CB 2.123 44.140 42.059 -0.069 0.000 1.284 37 L HN 0.396 nan 8.230 nan 0.000 0.418 38 L N 2.055 123.061 121.223 -0.362 0.000 2.330 38 L HA 0.618 4.958 4.340 -0.000 0.000 0.271 38 L C -0.418 176.432 176.870 -0.033 0.000 1.013 38 L CA -0.681 53.991 54.840 -0.280 0.000 0.816 38 L CB 2.054 43.843 42.059 -0.449 0.000 1.287 38 L HN 0.603 nan 8.230 nan 0.000 0.435 39 E N 0.004 120.208 120.200 0.006 0.000 2.369 39 E HA 0.799 5.149 4.350 -0.000 0.000 0.270 39 E C -0.470 176.148 176.600 0.029 0.000 0.909 39 E CA -0.720 55.733 56.400 0.088 0.000 0.775 39 E CB 2.860 32.643 29.700 0.138 0.000 1.270 39 E HN 0.772 nan 8.360 nan 0.000 0.445 40 G N 0.651 109.490 108.800 0.065 0.000 2.404 40 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.253 40 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.253 40 G C -1.309 173.653 174.900 0.104 0.000 1.253 40 G CA -0.901 44.208 45.100 0.015 0.000 0.917 40 G HN 0.422 nan 8.290 nan 0.000 0.480 41 E N 1.172 121.427 120.200 0.092 0.000 2.148 41 E HA 0.288 4.638 4.350 -0.000 0.000 0.308 41 E C 0.941 177.653 176.600 0.186 0.000 1.278 41 E CA 0.047 56.549 56.400 0.171 0.000 1.368 41 E CB -0.311 29.515 29.700 0.211 0.000 1.229 41 E HN 0.478 nan 8.360 nan 0.000 0.494 42 I N -1.683 118.982 120.570 0.160 0.000 4.147 42 I HA 0.095 4.265 4.170 -0.000 0.000 0.329 42 I C 1.612 177.839 176.117 0.184 0.000 1.424 42 I CA -0.376 61.016 61.300 0.153 0.000 1.127 42 I CB 0.267 38.351 38.000 0.139 0.000 1.128 42 I HN 0.029 nan 8.210 nan 0.000 0.417 43 E N 2.104 122.400 120.200 0.160 0.000 2.130 43 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 43 E C 1.781 178.487 176.600 0.178 0.000 0.998 43 E CA 2.286 58.786 56.400 0.168 0.000 0.806 43 E CB -1.224 28.516 29.700 0.066 0.000 0.738 43 E HN 0.673 nan 8.360 nan 0.000 0.459 44 T N -0.074 114.537 114.554 0.097 0.000 2.929 44 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 44 T C 2.128 176.839 174.700 0.019 0.000 1.085 44 T CA 1.562 63.693 62.100 0.052 0.000 1.125 44 T CB -0.494 68.386 68.868 0.020 0.000 0.874 44 T HN 0.319 nan 8.240 nan 0.000 0.494 45 S N 0.450 116.141 115.700 -0.015 0.000 2.402 45 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 45 S C 1.739 176.218 174.600 -0.201 0.000 1.021 45 S CA 0.473 58.574 58.200 -0.165 0.000 0.974 45 S CB -0.875 62.126 63.200 -0.332 0.000 0.800 45 S HN 0.643 nan 8.310 nan 0.000 0.484 46 Y N 2.601 122.857 120.300 -0.074 0.000 2.269 46 Y HA 0.053 4.603 4.550 0.000 0.000 0.294 46 Y C 3.284 179.160 175.900 -0.039 0.000 1.120 46 Y CA 1.295 59.361 58.100 -0.057 0.000 1.159 46 Y CB -0.780 37.652 38.460 -0.047 0.000 1.024 46 Y HN 0.526 nan 8.280 nan 0.000 0.532 47 T N -3.098 111.541 114.554 0.142 0.000 3.035 47 T HA 0.067 4.417 4.350 -0.000 0.000 0.259 47 T C 1.220 175.939 174.700 0.033 0.000 1.078 47 T CA 0.598 62.741 62.100 0.072 0.000 1.132 47 T CB 0.109 69.010 68.868 0.056 0.000 0.900 47 T HN 0.001 nan 8.240 nan 0.000 0.480 48 K N 0.697 121.108 120.400 0.017 0.000 2.501 48 K HA 0.617 4.937 4.320 -0.000 0.000 0.204 48 K C 0.825 177.414 176.600 -0.019 0.000 1.067 48 K CA 0.356 56.642 56.287 -0.001 0.000 1.060 48 K CB 0.889 33.389 32.500 -0.001 0.000 0.873 48 K HN 0.396 nan 8.250 nan 0.000 0.540 49 A N 2.060 124.861 122.820 -0.033 0.000 2.832 49 A HA -0.195 4.125 4.320 -0.000 0.000 0.280 49 A C -0.092 177.455 177.584 -0.061 0.000 1.464 49 A CA 1.163 53.166 52.037 -0.056 0.000 0.804 49 A CB -1.908 17.066 19.000 -0.043 0.000 1.020 49 A HN 0.331 nan 8.150 nan 0.000 0.563 50 D N 0.155 120.518 120.400 -0.062 0.000 2.468 50 D HA 0.330 4.970 4.640 -0.000 0.000 0.218 50 D C 0.949 177.197 176.300 -0.087 0.000 1.155 50 D CA -0.383 53.581 54.000 -0.060 0.000 0.924 50 D CB -0.055 40.719 40.800 -0.043 0.000 1.029 50 D HN 0.304 nan 8.370 nan 0.000 0.515 51 N N 1.036 119.683 118.700 -0.088 0.000 2.571 51 N HA -0.129 4.611 4.740 -0.000 0.000 0.189 51 N C 1.724 177.183 175.510 -0.085 0.000 1.154 51 N CA 0.243 53.230 53.050 -0.104 0.000 0.907 51 N CB 0.108 38.539 38.487 -0.093 0.000 0.977 51 N HN 0.429 nan 8.380 nan 0.000 0.449 52 S N -0.048 115.608 115.700 -0.073 0.000 2.442 52 S HA -0.105 4.365 4.470 -0.000 0.000 0.236 52 S C 1.788 176.327 174.600 -0.101 0.000 1.007 52 S CA 1.103 59.259 58.200 -0.072 0.000 0.965 52 S CB -0.500 62.660 63.200 -0.067 0.000 0.773 52 S HN 0.168 nan 8.310 nan 0.000 0.504 53 V N -1.397 118.453 119.914 -0.106 0.000 3.649 53 V HA 0.487 4.607 4.120 -0.000 0.000 0.275 53 V C 0.570 176.696 176.094 0.054 0.000 1.281 53 V CA -0.300 61.932 62.300 -0.114 0.000 1.143 53 V CB -0.978 30.814 31.823 -0.052 0.000 0.892 53 V HN 0.455 nan 8.190 nan 0.000 0.441 54 I N 1.276 121.822 120.570 -0.041 0.000 2.315 54 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 54 I C -0.256 175.863 176.117 0.003 0.000 1.006 54 I CA -0.616 60.643 61.300 -0.068 0.000 1.265 54 I CB 1.803 39.680 38.000 -0.205 0.000 1.387 54 I HN -0.078 nan 8.210 nan 0.000 0.475 55 V N 7.031 126.976 119.914 0.052 0.000 2.427 55 V HA 0.250 4.370 4.120 -0.000 0.000 0.268 55 V C 0.891 177.044 176.094 0.099 0.000 1.046 55 V CA -0.515 61.767 62.300 -0.031 0.000 0.970 55 V CB 0.882 32.551 31.823 -0.257 0.000 1.001 55 V HN 0.867 nan 8.190 nan 0.000 0.476 56 A N 4.310 127.168 122.820 0.064 0.000 2.520 56 A HA 0.257 4.577 4.320 -0.000 0.000 0.235 56 A C 1.684 179.320 177.584 0.086 0.000 1.065 56 A CA 0.511 52.594 52.037 0.078 0.000 0.764 56 A CB 0.140 19.164 19.000 0.041 0.000 1.002 56 A HN 1.101 nan 8.150 nan 0.000 0.502 57 T N -0.932 113.680 114.554 0.096 0.000 2.881 57 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 57 T C 1.216 175.918 174.700 0.005 0.000 1.068 57 T CA 1.891 64.007 62.100 0.026 0.000 1.131 57 T CB -0.416 68.470 68.868 0.031 0.000 0.871 57 T HN 0.722 nan 8.240 nan 0.000 0.479 58 D N 1.321 121.737 120.400 0.026 0.000 2.144 58 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 58 D C 2.205 178.525 176.300 0.035 0.000 0.984 58 D CA 1.282 55.298 54.000 0.028 0.000 0.834 58 D CB -0.319 40.504 40.800 0.038 0.000 0.955 58 D HN 0.432 nan 8.370 nan 0.000 0.465 59 S N -0.615 115.116 115.700 0.051 0.000 2.402 59 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 59 S C 2.035 176.695 174.600 0.101 0.000 1.021 59 S CA 0.444 58.693 58.200 0.081 0.000 0.974 59 S CB -0.175 63.087 63.200 0.102 0.000 0.800 59 S HN 0.348 nan 8.310 nan 0.000 0.484 60 I N 1.660 122.268 120.570 0.064 0.000 2.202 60 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 60 I C 2.541 178.665 176.117 0.011 0.000 1.091 60 I CA 1.182 62.528 61.300 0.078 0.000 1.368 60 I CB -0.291 37.627 38.000 -0.137 0.000 1.058 60 I HN 0.249 nan 8.210 nan 0.000 0.410 61 K N 1.186 121.542 120.400 -0.073 0.000 2.044 61 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 61 K C 1.953 178.358 176.600 -0.325 0.000 1.049 61 K CA 1.991 58.148 56.287 -0.216 0.000 0.927 61 K CB -0.110 32.307 32.500 -0.139 0.000 0.713 61 K HN 0.254 nan 8.250 nan 0.000 0.443 62 N N 0.252 118.902 118.700 -0.084 0.000 2.104 62 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 62 N C 1.721 177.233 175.510 0.003 0.000 1.024 62 N CA 1.921 54.991 53.050 0.032 0.000 0.853 62 N CB -0.805 37.736 38.487 0.090 0.000 1.008 62 N HN 0.278 nan 8.380 nan 0.000 0.424 63 T N 1.612 116.166 114.554 0.001 0.000 2.788 63 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 63 T C 2.089 176.742 174.700 -0.078 0.000 1.044 63 T CA 0.602 62.668 62.100 -0.057 0.000 1.139 63 T CB -0.130 68.729 68.868 -0.015 0.000 0.867 63 T HN 0.199 nan 8.240 nan 0.000 0.454 64 I N -0.100 120.429 120.570 -0.069 0.000 2.202 64 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 64 I C 2.122 178.281 176.117 0.070 0.000 1.091 64 I CA 1.364 62.647 61.300 -0.028 0.000 1.368 64 I CB -0.373 37.560 38.000 -0.112 0.000 1.058 64 I HN 0.212 nan 8.210 nan 0.000 0.410 65 Y N 0.597 120.945 120.300 0.081 0.000 2.181 65 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 65 Y C 2.395 178.318 175.900 0.038 0.000 1.146 65 Y CA 1.010 59.147 58.100 0.062 0.000 1.164 65 Y CB -0.867 37.621 38.460 0.047 0.000 0.982 65 Y HN 0.095 nan 8.280 nan 0.000 0.515 66 I N -0.745 119.926 120.570 0.167 0.000 2.226 66 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 66 I C 2.136 178.272 176.117 0.031 0.000 1.100 66 I CA 1.734 63.073 61.300 0.066 0.000 1.374 66 I CB -0.583 37.419 38.000 0.003 0.000 1.057 66 I HN 0.182 nan 8.210 nan 0.000 0.413 67 T N 0.693 115.255 114.554 0.013 0.000 2.746 67 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 67 T C 2.026 176.855 174.700 0.215 0.000 1.039 67 T CA 1.393 63.518 62.100 0.041 0.000 1.142 67 T CB -0.302 68.529 68.868 -0.061 0.000 0.866 67 T HN 0.469 nan 8.240 nan 0.000 0.444 68 A N 1.416 124.390 122.820 0.257 0.000 2.015 68 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 68 A C 2.178 179.767 177.584 0.008 0.000 1.163 68 A CA 1.756 53.834 52.037 0.070 0.000 0.646 68 A CB -0.416 18.573 19.000 -0.018 0.000 0.806 68 A HN 0.355 nan 8.150 nan 0.000 0.448 69 K N 0.265 120.694 120.400 0.048 0.000 2.103 69 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 69 K C 1.812 178.418 176.600 0.010 0.000 1.052 69 K CA 1.760 58.060 56.287 0.022 0.000 0.945 69 K CB -0.259 32.261 32.500 0.033 0.000 0.722 69 K HN 0.592 nan 8.250 nan 0.000 0.443 70 Q N -0.133 119.678 119.800 0.019 0.000 2.360 70 Q HA 0.153 4.493 4.340 -0.000 0.000 0.202 70 Q C -0.342 175.663 176.000 0.009 0.000 0.915 70 Q CA 0.078 55.885 55.803 0.008 0.000 0.943 70 Q CB 0.441 29.178 28.738 -0.002 0.000 1.064 70 Q HN 0.240 nan 8.270 nan 0.000 0.511 71 N N 0.634 119.347 118.700 0.022 0.000 2.525 71 N HA 0.374 5.114 4.740 -0.000 0.000 0.270 71 N C -2.930 172.563 175.510 -0.029 0.000 1.321 71 N CA -1.535 51.529 53.050 0.024 0.000 0.797 71 N CB 1.913 40.459 38.487 0.098 0.000 1.529 71 N HN -0.207 nan 8.380 nan 0.000 0.491 72 P HA 0.062 nan 4.420 nan 0.000 0.271 72 P C 0.867 178.035 177.300 -0.221 0.000 1.216 72 P CA -0.267 62.741 63.100 -0.154 0.000 0.776 72 P CB 0.646 32.271 31.700 -0.125 0.000 0.881 73 V N -0.905 118.725 119.914 -0.473 0.000 3.647 73 V HA 0.223 4.342 4.120 -0.000 0.000 0.279 73 V C 0.548 176.352 176.094 -0.485 0.000 1.314 73 V CA 0.456 62.341 62.300 -0.691 0.000 1.125 73 V CB -0.419 30.864 31.823 -0.899 0.000 0.907 73 V HN 0.580 nan 8.190 nan 0.000 0.434 74 T N 1.904 116.204 114.554 -0.423 0.000 2.900 74 T HA 0.604 4.954 4.350 -0.000 0.000 0.295 74 T C -2.984 171.627 174.700 -0.148 0.000 1.044 74 T CA -1.534 60.391 62.100 -0.292 0.000 0.995 74 T CB 2.122 70.760 68.868 -0.384 0.000 1.072 74 T HN 0.303 nan 8.240 nan 0.000 0.473 75 P HA 0.264 nan 4.420 nan 0.000 0.272 75 P C -2.141 175.093 177.300 -0.110 0.000 1.223 75 P CA -1.310 61.754 63.100 -0.061 0.000 0.784 75 P CB 0.376 32.109 31.700 0.055 0.000 0.923 76 P HA -0.164 nan 4.420 nan 0.000 0.219 76 P C 1.079 178.292 177.300 -0.145 0.000 1.146 76 P CA 1.424 64.480 63.100 -0.074 0.000 0.808 76 P CB 0.197 31.846 31.700 -0.084 0.000 0.779 77 E N -0.250 119.750 120.200 -0.333 0.000 2.110 77 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 77 E C 1.986 178.289 176.600 -0.494 0.000 0.988 77 E CA 0.781 56.827 56.400 -0.590 0.000 0.804 77 E CB -1.031 27.812 29.700 -1.429 0.000 0.745 77 E HN 0.166 nan 8.360 nan 0.000 0.458 78 L N -0.339 120.662 121.223 -0.369 0.000 2.044 78 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 78 L C 1.995 178.806 176.870 -0.099 0.000 1.075 78 L CA 1.495 56.220 54.840 -0.193 0.000 0.747 78 L CB -0.582 41.427 42.059 -0.083 0.000 0.903 78 L HN 0.131 nan 8.230 nan 0.000 0.435 79 F N 0.699 120.540 119.950 -0.182 0.000 2.126 79 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 79 F C 2.158 177.888 175.800 -0.117 0.000 1.096 79 F CA 1.638 59.553 58.000 -0.142 0.000 1.255 79 F CB -1.025 37.888 39.000 -0.145 0.000 0.997 79 F HN 0.140 nan 8.300 nan 0.000 0.479 80 G N -1.030 107.615 108.800 -0.258 0.000 2.422 80 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 80 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 80 G C 1.810 176.556 174.900 -0.257 0.000 1.146 80 G CA 0.941 45.861 45.100 -0.299 0.000 0.769 80 G HN 0.436 nan 8.290 nan 0.000 0.547 81 S N 0.379 115.952 115.700 -0.213 0.000 2.368 81 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 81 S C 2.267 176.778 174.600 -0.148 0.000 1.029 81 S CA 0.657 58.766 58.200 -0.153 0.000 0.988 81 S CB -0.166 62.945 63.200 -0.147 0.000 0.838 81 S HN 0.379 nan 8.310 nan 0.000 0.462 82 I N 1.044 121.503 120.570 -0.184 0.000 2.179 82 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 82 I C 2.301 178.301 176.117 -0.195 0.000 1.088 82 I CA 0.852 62.055 61.300 -0.163 0.000 1.357 82 I CB -0.297 37.620 38.000 -0.137 0.000 1.051 82 I HN 0.237 nan 8.210 nan 0.000 0.409 83 L N 1.066 122.080 121.223 -0.349 0.000 2.046 83 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 83 L C 2.277 179.133 176.870 -0.023 0.000 1.077 83 L CA 2.205 56.868 54.840 -0.294 0.000 0.747 83 L CB -1.193 40.553 42.059 -0.522 0.000 0.896 83 L HN 0.190 nan 8.230 nan 0.000 0.432 84 G N -2.323 106.456 108.800 -0.035 0.000 2.403 84 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 84 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 84 G C 1.438 176.381 174.900 0.071 0.000 1.154 84 G CA 0.948 46.090 45.100 0.070 0.000 0.784 84 G HN 0.405 nan 8.290 nan 0.000 0.538 85 T N 0.098 114.648 114.554 -0.007 0.000 2.788 85 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 85 T C 2.009 176.680 174.700 -0.048 0.000 1.044 85 T CA 1.610 63.696 62.100 -0.023 0.000 1.139 85 T CB -0.330 68.513 68.868 -0.042 0.000 0.867 85 T HN 0.595 nan 8.240 nan 0.000 0.454 86 H N 0.510 119.481 119.070 -0.165 0.000 2.319 86 H HA -0.117 4.439 4.556 -0.000 0.000 0.297 86 H C 1.770 176.922 175.328 -0.293 0.000 1.097 86 H CA 1.815 57.691 56.048 -0.286 0.000 1.285 86 H CB -0.549 28.936 29.762 -0.461 0.000 1.368 86 H HN 0.367 nan 8.280 nan 0.000 0.495 87 F N 0.425 120.325 119.950 -0.083 0.000 2.146 87 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 87 F C 2.554 178.306 175.800 -0.080 0.000 1.096 87 F CA 1.408 59.384 58.000 -0.039 0.000 1.275 87 F CB -0.474 38.555 39.000 0.048 0.000 1.008 87 F HN 0.364 nan 8.300 nan 0.000 0.480 88 I N -2.212 118.398 120.570 0.067 0.000 2.546 88 I HA -0.088 4.082 4.170 -0.000 0.000 0.255 88 I C 1.753 177.842 176.117 -0.048 0.000 1.163 88 I CA 1.444 62.754 61.300 0.018 0.000 1.457 88 I CB -0.571 37.444 38.000 0.024 0.000 1.092 88 I HN 0.110 nan 8.210 nan 0.000 0.434 89 E N 1.416 121.536 120.200 -0.132 0.000 2.170 89 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 89 E C 1.895 178.339 176.600 -0.260 0.000 0.981 89 E CA 0.642 56.944 56.400 -0.163 0.000 0.830 89 E CB 0.105 29.707 29.700 -0.162 0.000 0.775 89 E HN 0.367 nan 8.360 nan 0.000 0.470 90 K N 0.223 120.341 120.400 -0.470 0.000 2.116 90 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 90 K C -0.253 175.927 176.600 -0.699 0.000 1.052 90 K CA 0.888 56.752 56.287 -0.704 0.000 0.952 90 K CB 0.114 31.901 32.500 -1.189 0.000 0.729 90 K HN -0.047 nan 8.250 nan 0.000 0.446 91 Y N 1.228 121.471 120.300 -0.095 0.000 2.334 91 Y HA 0.317 4.867 4.550 -0.000 0.000 0.336 91 Y C 0.631 176.524 175.900 -0.010 0.000 0.960 91 Y CA -1.090 57.006 58.100 -0.006 0.000 1.164 91 Y CB 1.347 39.788 38.460 -0.032 0.000 1.155 91 Y HN -0.000 nan 8.280 nan 0.000 0.478 92 N N 1.284 120.099 118.700 0.192 0.000 2.205 92 N HA -0.197 4.542 4.740 -0.000 0.000 0.186 92 N C 1.489 177.069 175.510 0.118 0.000 1.015 92 N CA 1.507 54.644 53.050 0.144 0.000 0.862 92 N CB -0.119 38.452 38.487 0.140 0.000 0.986 92 N HN 0.777 nan 8.380 nan 0.000 0.429 93 H N -0.879 118.161 119.070 -0.049 0.000 2.539 93 H HA 0.194 4.750 4.556 0.000 0.000 0.269 93 H C 0.102 175.133 175.328 -0.495 0.000 0.980 93 H CA -0.244 55.675 56.048 -0.214 0.000 1.152 93 H CB 0.191 29.921 29.762 -0.054 0.000 1.407 93 H HN -0.033 nan 8.280 nan 0.000 0.564 94 I N 2.999 123.158 120.570 -0.685 0.000 2.315 94 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 94 I C 0.486 176.362 176.117 -0.402 0.000 1.006 94 I CA -0.492 60.491 61.300 -0.528 0.000 1.265 94 I CB 1.153 38.984 38.000 -0.282 0.000 1.387 94 I HN 0.295 nan 8.210 nan 0.000 0.475 95 H N 4.441 123.493 119.070 -0.030 0.000 2.827 95 H HA 0.537 5.093 4.556 -0.000 0.000 0.269 95 H C 0.241 175.545 175.328 -0.039 0.000 1.031 95 H CA 0.010 56.049 56.048 -0.015 0.000 1.202 95 H CB 1.329 31.095 29.762 0.006 0.000 1.511 95 H HN 0.617 nan 8.280 nan 0.000 0.517 96 A N 0.748 123.568 122.820 -0.000 0.000 2.547 96 A HA 0.742 5.062 4.320 -0.000 0.000 0.297 96 A C -1.177 176.239 177.584 -0.279 0.000 1.056 96 A CA -0.156 51.800 52.037 -0.136 0.000 0.688 96 A CB 1.483 20.418 19.000 -0.109 0.000 1.282 96 A HN 0.204 nan 8.150 nan 0.000 0.400 97 A N 1.890 124.473 122.820 -0.395 0.000 2.371 97 A HA 0.790 5.110 4.320 -0.000 0.000 0.311 97 A C -1.161 176.092 177.584 -0.551 0.000 1.068 97 A CA -0.531 51.280 52.037 -0.376 0.000 0.744 97 A CB 0.932 19.857 19.000 -0.125 0.000 1.239 97 A HN 0.834 nan 8.150 nan 0.000 0.435 98 H N 1.684 120.689 119.070 -0.109 0.000 2.646 98 H HA 0.478 5.034 4.556 -0.000 0.000 0.328 98 H C -1.210 174.055 175.328 -0.106 0.000 0.998 98 H CA -0.383 55.612 56.048 -0.088 0.000 1.225 98 H CB 1.581 31.293 29.762 -0.083 0.000 1.457 98 H HN 0.342 nan 8.280 nan 0.000 0.505 99 V N 3.886 123.793 119.914 -0.011 0.000 2.448 99 V HA 0.197 4.317 4.120 -0.000 0.000 0.295 99 V C 0.113 176.187 176.094 -0.034 0.000 1.025 99 V CA -0.830 61.442 62.300 -0.047 0.000 0.859 99 V CB 1.911 33.684 31.823 -0.084 0.000 0.988 99 V HN 0.658 nan 8.190 nan 0.000 0.431 100 N N 4.142 122.822 118.700 -0.033 0.000 2.314 100 N HA 0.697 5.437 4.740 -0.000 0.000 0.294 100 N C -1.321 174.173 175.510 -0.026 0.000 1.029 100 N CA -0.435 52.594 53.050 -0.035 0.000 0.845 100 N CB 1.404 39.871 38.487 -0.034 0.000 1.321 100 N HN 0.634 nan 8.380 nan 0.000 0.481 101 I N 2.765 123.315 120.570 -0.034 0.000 2.498 101 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 101 I C -0.852 175.223 176.117 -0.070 0.000 1.032 101 I CA -1.125 60.163 61.300 -0.021 0.000 1.073 101 I CB 2.075 40.084 38.000 0.016 0.000 1.251 101 I HN 0.176 nan 8.210 nan 0.000 0.426 102 V N 5.101 124.956 119.914 -0.099 0.000 2.384 102 V HA 0.303 4.422 4.120 -0.000 0.000 0.287 102 V C -0.323 175.557 176.094 -0.356 0.000 1.020 102 V CA -0.510 61.666 62.300 -0.207 0.000 0.850 102 V CB 1.536 33.234 31.823 -0.208 0.000 0.987 102 V HN 0.805 nan 8.190 nan 0.000 0.436 103 C N 5.380 124.483 119.300 -0.328 0.000 2.307 103 C HA 0.521 4.981 4.460 -0.000 0.000 0.340 103 C C 0.268 175.007 174.990 -0.418 0.000 1.275 103 C CA -0.782 58.052 59.018 -0.306 0.000 1.811 103 C CB -0.472 27.159 27.740 -0.183 0.000 2.372 103 C HN 0.775 nan 8.230 nan 0.000 0.531 104 H N 1.773 120.792 119.070 -0.084 0.000 2.467 104 H HA 0.349 4.905 4.556 0.000 0.000 0.331 104 H C 0.050 175.234 175.328 -0.240 0.000 1.120 104 H CA -0.199 55.741 56.048 -0.180 0.000 1.270 104 H CB 0.940 30.557 29.762 -0.241 0.000 1.466 104 H HN 0.537 nan 8.280 nan 0.000 0.504 105 R N 1.876 122.280 120.500 -0.159 0.000 2.347 105 R HA 0.090 4.430 4.340 -0.000 0.000 0.304 105 R C -0.645 175.498 176.300 -0.262 0.000 1.072 105 R CA 0.164 56.182 56.100 -0.136 0.000 0.980 105 R CB 0.621 30.891 30.300 -0.048 0.000 0.986 105 R HN 0.548 nan 8.270 nan 0.000 0.448 106 W N 2.121 123.436 121.300 0.024 0.000 2.517 106 W HA 0.205 4.865 4.660 0.000 0.000 0.301 106 W C -0.512 176.090 176.519 0.138 0.000 1.002 106 W CA -0.688 56.683 57.345 0.043 0.000 1.415 106 W CB 2.088 31.462 29.460 -0.144 0.000 1.275 106 W HN 0.379 nan 8.180 nan 0.000 0.413 107 T N 3.347 118.171 114.554 0.449 0.000 2.799 107 T HA 0.267 4.617 4.350 -0.000 0.000 0.286 107 T C 0.249 175.171 174.700 0.369 0.000 0.973 107 T CA -0.648 61.654 62.100 0.336 0.000 1.035 107 T CB 0.938 69.932 68.868 0.210 0.000 0.932 107 T HN 0.264 nan 8.240 nan 0.000 0.469 108 R N 3.367 124.043 120.500 0.293 0.000 2.585 108 R HA 0.155 4.495 4.340 -0.000 0.000 0.275 108 R C 0.203 176.495 176.300 -0.013 0.000 1.018 108 R CA 0.055 56.177 56.100 0.036 0.000 1.072 108 R CB 0.269 30.578 30.300 0.015 0.000 0.953 108 R HN 0.615 nan 8.270 nan 0.000 0.419 109 M N 2.751 122.279 119.600 -0.120 0.000 2.242 109 M HA 0.060 4.540 4.480 -0.000 0.000 0.344 109 M C -0.449 175.831 176.300 -0.033 0.000 1.140 109 M CA 0.334 55.600 55.300 -0.057 0.000 1.160 109 M CB 0.916 33.448 32.600 -0.113 0.000 1.491 109 M HN 0.485 nan 8.290 nan 0.000 0.459 110 D N 3.383 123.778 120.400 -0.008 0.000 2.303 110 D HA 0.399 5.039 4.640 -0.000 0.000 0.236 110 D C -0.787 175.512 176.300 -0.001 0.000 1.068 110 D CA -0.122 53.878 54.000 0.001 0.000 0.830 110 D CB 1.432 42.237 40.800 0.009 0.000 1.109 110 D HN 0.260 nan 8.370 nan 0.000 0.496 111 I N 2.232 122.807 120.570 0.008 0.000 2.389 111 I HA 0.128 4.298 4.170 -0.000 0.000 0.288 111 I C 0.123 176.246 176.117 0.009 0.000 0.999 111 I CA -0.400 60.904 61.300 0.007 0.000 1.129 111 I CB 1.395 39.410 38.000 0.025 0.000 1.288 111 I HN 0.327 nan 8.210 nan 0.000 0.444 112 D N 5.029 125.432 120.400 0.004 0.000 2.835 112 D HA -0.167 4.473 4.640 -0.000 0.000 0.230 112 D C 1.232 177.533 176.300 0.002 0.000 1.130 112 D CA 1.464 55.466 54.000 0.003 0.000 0.738 112 D CB -1.032 39.770 40.800 0.003 0.000 1.090 112 D HN 1.127 nan 8.370 nan 0.000 0.433 113 G N 0.134 108.935 108.800 0.003 0.000 2.166 113 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 113 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 113 G C 0.215 175.115 174.900 -0.001 0.000 0.986 113 G CA 1.194 46.296 45.100 0.003 0.000 0.683 113 G HN 0.773 nan 8.290 nan 0.000 0.527 114 K N -0.338 120.059 120.400 -0.004 0.000 2.371 114 K HA 0.689 5.009 4.320 -0.000 0.000 0.251 114 K C -3.253 173.335 176.600 -0.019 0.000 0.934 114 K CA -2.535 53.743 56.287 -0.015 0.000 0.798 114 K CB 2.969 35.454 32.500 -0.026 0.000 1.204 114 K HN -0.043 nan 8.250 nan 0.000 0.427 115 P HA -0.035 nan 4.420 nan 0.000 0.267 115 P C -0.876 176.375 177.300 -0.081 0.000 1.209 115 P CA 0.111 63.189 63.100 -0.037 0.000 0.763 115 P CB 0.273 31.955 31.700 -0.029 0.000 0.816 116 H N 6.375 125.337 119.070 -0.181 0.000 2.652 116 H HA 0.099 4.655 4.556 -0.000 0.000 0.349 116 H C -1.295 173.849 175.328 -0.308 0.000 1.099 116 H CA -1.583 54.310 56.048 -0.259 0.000 1.417 116 H CB 1.136 30.709 29.762 -0.316 0.000 1.457 116 H HN 0.288 nan 8.280 nan 0.000 0.568 117 P HA -0.081 nan 4.420 nan 0.000 0.223 117 P C 0.305 177.544 177.300 -0.101 0.000 1.151 117 P CA 1.423 64.334 63.100 -0.315 0.000 0.787 117 P CB 0.307 31.823 31.700 -0.307 0.000 0.788 118 H N -4.061 115.025 119.070 0.025 0.000 3.192 118 H HA 0.471 5.027 4.556 -0.000 0.000 0.247 118 H C -0.816 174.428 175.328 -0.140 0.000 1.203 118 H CA -0.348 55.721 56.048 0.035 0.000 0.973 118 H CB -0.082 29.757 29.762 0.128 0.000 2.500 118 H HN -0.171 nan 8.280 nan 0.000 0.678 119 S N 0.807 116.205 115.700 -0.503 0.000 2.521 119 S HA 0.678 5.148 4.470 -0.000 0.000 0.295 119 S C -1.444 172.648 174.600 -0.846 0.000 1.098 119 S CA -0.404 57.496 58.200 -0.501 0.000 0.999 119 S CB 1.069 63.954 63.200 -0.525 0.000 1.034 119 S HN 0.289 nan 8.310 nan 0.000 0.483 120 F N 2.517 122.457 119.950 -0.017 0.000 2.613 120 F HA 0.662 5.189 4.527 -0.000 0.000 0.314 120 F C -0.219 175.706 175.800 0.208 0.000 1.075 120 F CA -0.855 57.196 58.000 0.085 0.000 0.945 120 F CB 1.571 40.598 39.000 0.045 0.000 1.310 120 F HN 0.455 nan 8.300 nan 0.000 0.467 121 I N 1.311 122.175 120.570 0.489 0.000 2.730 121 I HA 0.545 4.715 4.170 -0.000 0.000 0.298 121 I C -0.813 175.546 176.117 0.402 0.000 1.089 121 I CA -1.073 60.471 61.300 0.406 0.000 1.041 121 I CB 1.788 39.909 38.000 0.202 0.000 1.235 121 I HN 0.638 nan 8.210 nan 0.000 0.423 122 R N 5.102 125.740 120.500 0.230 0.000 2.608 122 R HA 0.153 4.493 4.340 -0.000 0.000 0.277 122 R C 0.478 176.778 176.300 -0.000 0.000 1.341 122 R CA -0.224 55.826 56.100 -0.084 0.000 1.199 122 R CB -0.137 29.961 30.300 -0.335 0.000 1.156 122 R HN 0.667 nan 8.270 nan 0.000 0.558 123 D N 0.419 120.846 120.400 0.045 0.000 2.371 123 D HA -0.040 4.600 4.640 -0.000 0.000 0.221 123 D C -0.316 176.003 176.300 0.030 0.000 0.986 123 D CA 0.244 54.276 54.000 0.054 0.000 0.899 123 D CB 0.285 41.133 40.800 0.081 0.000 0.902 123 D HN 0.278 nan 8.370 nan 0.000 0.530 124 S N -1.161 114.541 115.700 0.005 0.000 2.578 124 S HA 0.153 4.623 4.470 -0.000 0.000 0.272 124 S C -0.641 173.947 174.600 -0.019 0.000 1.145 124 S CA -0.575 57.628 58.200 0.004 0.000 0.835 124 S CB 1.577 64.796 63.200 0.030 0.000 1.104 124 S HN -0.139 nan 8.310 nan 0.000 0.458 125 E N 1.444 121.637 120.200 -0.011 0.000 2.476 125 E HA 0.094 4.444 4.350 -0.000 0.000 0.191 125 E C 0.393 176.999 176.600 0.010 0.000 1.064 125 E CA 0.037 56.432 56.400 -0.008 0.000 0.866 125 E CB 0.025 29.721 29.700 -0.006 0.000 0.952 125 E HN 0.655 nan 8.360 nan 0.000 0.492 126 E N 1.689 121.903 120.200 0.022 0.000 2.452 126 E HA -0.040 4.310 4.350 -0.000 0.000 0.261 126 E C -0.295 176.333 176.600 0.047 0.000 0.987 126 E CA 0.259 56.687 56.400 0.047 0.000 0.926 126 E CB 0.504 30.252 29.700 0.080 0.000 0.934 126 E HN -0.278 nan 8.360 nan 0.000 0.452 127 K N 3.229 123.655 120.400 0.044 0.000 2.281 127 K HA 0.406 4.726 4.320 -0.000 0.000 0.242 127 K C -0.540 176.098 176.600 0.064 0.000 0.971 127 K CA -0.829 55.456 56.287 -0.004 0.000 0.834 127 K CB 1.711 34.173 32.500 -0.062 0.000 1.181 127 K HN 0.517 nan 8.250 nan 0.000 0.435 128 R N 1.588 122.081 120.500 -0.011 0.000 2.437 128 R HA 0.369 4.709 4.340 -0.000 0.000 0.310 128 R C -1.006 175.241 176.300 -0.088 0.000 0.955 128 R CA -0.289 55.813 56.100 0.004 0.000 0.851 128 R CB 0.695 30.863 30.300 -0.219 0.000 1.161 128 R HN 0.712 nan 8.270 nan 0.000 0.446 129 N N 1.635 120.288 118.700 -0.077 0.000 2.380 129 N HA 0.575 5.315 4.740 -0.000 0.000 0.290 129 N C -1.459 173.972 175.510 -0.130 0.000 1.236 129 N CA -0.876 52.107 53.050 -0.112 0.000 0.780 129 N CB 2.511 40.933 38.487 -0.109 0.000 1.438 129 N HN 0.348 nan 8.380 nan 0.000 0.491 130 V N -1.984 117.861 119.914 -0.115 0.000 3.049 130 V HA 0.651 4.771 4.120 -0.000 0.000 0.309 130 V C -1.353 174.687 176.094 -0.091 0.000 1.148 130 V CA -0.910 61.320 62.300 -0.117 0.000 0.990 130 V CB 1.652 33.404 31.823 -0.118 0.000 1.039 130 V HN 0.829 nan 8.190 nan 0.000 0.430 131 Q N 2.327 122.080 119.800 -0.079 0.000 2.330 131 Q HA 0.817 5.157 4.340 -0.000 0.000 0.269 131 Q C -2.095 173.890 176.000 -0.025 0.000 1.022 131 Q CA -0.703 55.072 55.803 -0.047 0.000 0.796 131 Q CB 2.388 31.100 28.738 -0.043 0.000 1.271 131 Q HN 0.774 nan 8.270 nan 0.000 0.450 132 V N 3.614 123.515 119.914 -0.021 0.000 2.444 132 V HA 0.400 4.520 4.120 -0.000 0.000 0.294 132 V C -1.006 175.092 176.094 0.007 0.000 1.022 132 V CA -0.716 61.575 62.300 -0.015 0.000 0.850 132 V CB 1.884 33.668 31.823 -0.066 0.000 0.992 132 V HN 0.880 nan 8.190 nan 0.000 0.426 133 D N 3.803 124.223 120.400 0.034 0.000 2.381 133 D HA 0.420 5.060 4.640 -0.000 0.000 0.235 133 D C -0.692 175.591 176.300 -0.029 0.000 1.068 133 D CA -0.144 53.873 54.000 0.029 0.000 0.832 133 D CB 2.533 43.421 40.800 0.146 0.000 1.101 133 D HN 0.245 nan 8.370 nan 0.000 0.515 134 V N 2.878 122.727 119.914 -0.108 0.000 2.328 134 V HA 0.294 4.414 4.120 -0.000 0.000 0.278 134 V C 0.137 176.180 176.094 -0.085 0.000 1.021 134 V CA -0.647 61.615 62.300 -0.064 0.000 0.838 134 V CB 1.694 33.484 31.823 -0.054 0.000 0.999 134 V HN 0.252 nan 8.190 nan 0.000 0.447 135 V N 4.094 123.991 119.914 -0.029 0.000 2.444 135 V HA 0.333 4.453 4.120 -0.000 0.000 0.294 135 V C 0.241 176.344 176.094 0.016 0.000 1.022 135 V CA -0.839 61.454 62.300 -0.011 0.000 0.850 135 V CB 1.745 33.575 31.823 0.013 0.000 0.992 135 V HN 0.928 nan 8.190 nan 0.000 0.426 136 E N 2.973 123.194 120.200 0.035 0.000 2.652 136 E HA 0.229 4.579 4.350 -0.000 0.000 0.255 136 E C 1.357 177.966 176.600 0.016 0.000 0.952 136 E CA 1.310 57.734 56.400 0.041 0.000 0.947 136 E CB 0.322 30.076 29.700 0.091 0.000 0.912 136 E HN 1.111 nan 8.360 nan 0.000 0.489 137 G N 4.153 112.962 108.800 0.015 0.000 2.184 137 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.264 137 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.264 137 G C 0.589 175.497 174.900 0.013 0.000 0.975 137 G CA 0.767 45.872 45.100 0.008 0.000 0.642 137 G HN 0.609 nan 8.290 nan 0.000 0.536 138 K N -0.163 120.249 120.400 0.019 0.000 2.501 138 K HA 0.491 4.811 4.320 -0.000 0.000 0.204 138 K C 1.354 177.975 176.600 0.035 0.000 1.067 138 K CA 0.290 56.591 56.287 0.023 0.000 1.060 138 K CB 1.283 33.795 32.500 0.021 0.000 0.873 138 K HN 1.374 nan 8.250 nan 0.000 0.540 139 G N 2.043 110.868 108.800 0.042 0.000 2.525 139 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.248 139 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.248 139 G C -0.633 174.309 174.900 0.069 0.000 1.238 139 G CA -0.601 44.538 45.100 0.065 0.000 0.926 139 G HN 0.132 nan 8.290 nan 0.000 0.574 140 I N 1.098 121.735 120.570 0.113 0.000 2.478 140 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 140 I C -1.375 174.829 176.117 0.145 0.000 1.042 140 I CA -0.673 60.702 61.300 0.124 0.000 1.067 140 I CB 2.126 40.224 38.000 0.163 0.000 1.233 140 I HN 0.332 nan 8.210 nan 0.000 0.431 141 D N 7.767 128.224 120.400 0.096 0.000 2.303 141 D HA 0.564 5.204 4.640 -0.000 0.000 0.236 141 D C -0.464 175.903 176.300 0.112 0.000 1.068 141 D CA -0.071 53.981 54.000 0.086 0.000 0.830 141 D CB 2.543 43.377 40.800 0.056 0.000 1.109 141 D HN 0.292 nan 8.370 nan 0.000 0.496 142 I N 1.874 122.551 120.570 0.177 0.000 2.436 142 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 142 I C 0.077 176.347 176.117 0.255 0.000 1.010 142 I CA -0.724 60.691 61.300 0.191 0.000 1.098 142 I CB 1.798 39.925 38.000 0.212 0.000 1.266 142 I HN -0.108 nan 8.210 nan 0.000 0.434 143 K N 4.421 124.878 120.400 0.095 0.000 2.307 143 K HA 0.544 4.864 4.320 -0.000 0.000 0.263 143 K C -0.866 175.651 176.600 -0.140 0.000 0.973 143 K CA -0.429 55.848 56.287 -0.017 0.000 0.846 143 K CB 2.091 34.548 32.500 -0.071 0.000 1.100 143 K HN 0.497 nan 8.250 nan 0.000 0.438 144 S N 1.040 116.523 115.700 -0.363 0.000 2.549 144 S HA 0.573 5.043 4.470 -0.000 0.000 0.297 144 S C -0.646 173.251 174.600 -1.172 0.000 1.115 144 S CA -0.760 57.072 58.200 -0.615 0.000 1.059 144 S CB 1.496 64.362 63.200 -0.556 0.000 1.046 144 S HN 0.709 nan 8.310 nan 0.000 0.506 145 S N 0.952 116.175 115.700 -0.794 0.000 2.596 145 S HA 0.783 5.253 4.470 -0.000 0.000 0.270 145 S C -1.474 173.042 174.600 -0.140 0.000 1.155 145 S CA -1.062 56.740 58.200 -0.664 0.000 0.827 145 S CB 0.633 63.623 63.200 -0.351 0.000 1.130 145 S HN 0.615 nan 8.310 nan 0.000 0.467 146 L N -0.508 120.770 121.223 0.091 0.000 2.354 146 L HA 1.030 5.370 4.340 -0.000 0.000 0.269 146 L C -0.360 176.564 176.870 0.089 0.000 1.005 146 L CA -0.600 54.378 54.840 0.229 0.000 0.819 146 L CB 1.761 44.046 42.059 0.376 0.000 1.311 146 L HN 1.050 nan 8.230 nan 0.000 0.423 147 S N -0.808 114.935 115.700 0.072 0.000 2.607 147 S HA 0.796 5.265 4.470 -0.000 0.000 0.273 147 S C 0.379 174.996 174.600 0.029 0.000 1.148 147 S CA -0.274 57.942 58.200 0.026 0.000 0.833 147 S CB 1.160 64.357 63.200 -0.005 0.000 1.130 147 S HN 2.240 nan 8.310 nan 0.000 0.470 148 G N -0.222 108.584 108.800 0.011 0.000 2.160 148 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.251 148 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.251 148 G C -0.318 174.584 174.900 0.004 0.000 1.008 148 G CA 0.283 45.386 45.100 0.005 0.000 0.724 148 G HN 1.400 nan 8.290 nan 0.000 0.514 149 L N 2.098 123.321 121.223 -0.001 0.000 2.282 149 L HA 0.696 5.036 4.340 -0.000 0.000 0.287 149 L C 0.263 177.091 176.870 -0.071 0.000 1.075 149 L CA -0.291 54.536 54.840 -0.022 0.000 0.839 149 L CB 0.776 42.827 42.059 -0.015 0.000 1.219 149 L HN 0.066 nan 8.230 nan 0.000 0.434 150 T N 5.566 120.078 114.554 -0.071 0.000 2.749 150 T HA 0.655 5.005 4.350 -0.000 0.000 0.287 150 T C -0.293 174.326 174.700 -0.135 0.000 0.970 150 T CA -0.287 61.758 62.100 -0.092 0.000 0.980 150 T CB 1.048 69.889 68.868 -0.046 0.000 0.924 150 T HN 0.538 nan 8.240 nan 0.000 0.456 151 V N 2.183 121.958 119.914 -0.231 0.000 3.102 151 V HA 0.920 5.040 4.120 -0.000 0.000 0.312 151 V C -1.125 174.848 176.094 -0.202 0.000 1.135 151 V CA -1.219 60.903 62.300 -0.298 0.000 1.022 151 V CB 2.141 33.551 31.823 -0.688 0.000 1.056 151 V HN 0.814 nan 8.190 nan 0.000 0.436 152 L N 1.736 122.944 121.223 -0.025 0.000 2.505 152 L HA 0.743 5.083 4.340 -0.000 0.000 0.259 152 L C -1.046 175.954 176.870 0.217 0.000 0.952 152 L CA -0.520 54.365 54.840 0.076 0.000 0.840 152 L CB 2.107 44.109 42.059 -0.094 0.000 1.358 152 L HN 1.060 nan 8.230 nan 0.000 0.409 153 K N 1.280 121.792 120.400 0.186 0.000 2.324 153 K HA 0.498 4.818 4.320 -0.000 0.000 0.253 153 K C -0.197 176.343 176.600 -0.099 0.000 0.932 153 K CA -0.253 56.038 56.287 0.007 0.000 0.799 153 K CB 1.952 34.350 32.500 -0.171 0.000 1.154 153 K HN 0.539 nan 8.250 nan 0.000 0.425 154 S N 0.762 116.398 115.700 -0.105 0.000 2.548 154 S HA 0.028 4.498 4.470 -0.000 0.000 0.215 154 S C 0.591 175.131 174.600 -0.099 0.000 0.976 154 S CA 0.224 58.337 58.200 -0.146 0.000 0.908 154 S CB 0.053 63.182 63.200 -0.117 0.000 0.781 154 S HN 0.785 nan 8.310 nan 0.000 0.519 155 T N 0.473 114.985 114.554 -0.070 0.000 2.661 155 T HA 0.442 4.792 4.350 -0.000 0.000 0.305 155 T C -1.492 173.182 174.700 -0.044 0.000 1.441 155 T CA -0.390 61.694 62.100 -0.027 0.000 0.999 155 T CB 0.444 69.315 68.868 0.005 0.000 1.650 155 T HN 0.023 nan 8.240 nan 0.000 0.489 156 N N 0.266 118.963 118.700 -0.005 0.000 2.754 156 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 156 N C -1.073 174.407 175.510 -0.051 0.000 1.093 156 N CA 1.398 54.437 53.050 -0.019 0.000 0.699 156 N CB -1.260 37.197 38.487 -0.051 0.000 1.016 156 N HN 0.664 nan 8.380 nan 0.000 0.552 157 S N -0.484 115.209 115.700 -0.011 0.000 2.571 157 S HA 0.658 5.128 4.470 -0.000 0.000 0.284 157 S C -0.883 173.762 174.600 0.075 0.000 1.128 157 S CA -0.591 57.605 58.200 -0.007 0.000 0.970 157 S CB 1.389 64.564 63.200 -0.041 0.000 1.039 157 S HN 0.196 nan 8.310 nan 0.000 0.485 158 Q N 1.995 121.848 119.800 0.089 0.000 2.458 158 Q HA 0.645 4.985 4.340 -0.000 0.000 0.282 158 Q C -1.870 174.221 176.000 0.152 0.000 1.106 158 Q CA -0.856 55.025 55.803 0.129 0.000 0.814 158 Q CB 2.414 31.253 28.738 0.168 0.000 1.425 158 Q HN 0.641 nan 8.270 nan 0.000 0.437 159 F N 2.892 122.789 119.950 -0.089 0.000 3.287 159 F HA 0.375 4.902 4.527 0.000 0.000 0.379 159 F C -1.985 173.835 175.800 0.032 0.000 1.268 159 F CA -0.437 57.504 58.000 -0.097 0.000 1.220 159 F CB 0.802 39.782 39.000 -0.033 0.000 1.687 159 F HN 0.608 nan 8.300 nan 0.000 0.648 160 W N 2.642 123.619 121.300 -0.539 0.000 3.047 160 W HA 0.632 5.291 4.660 -0.001 0.000 0.341 160 W C 0.418 176.602 176.519 -0.558 0.000 1.225 160 W CA -1.382 55.565 57.345 -0.665 0.000 1.150 160 W CB 1.104 29.947 29.460 -1.029 0.000 1.470 160 W HN 1.090 nan 8.180 nan 0.000 0.578 161 G N 0.777 109.436 108.800 -0.236 0.000 2.148 161 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 161 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 161 G C -0.344 174.353 174.900 -0.338 0.000 0.981 161 G CA 0.441 45.416 45.100 -0.208 0.000 0.670 161 G HN 0.843 nan 8.290 nan 0.000 0.528 162 F N -1.035 118.707 119.950 -0.347 0.000 2.375 162 F HA 0.752 5.279 4.527 0.000 0.000 0.313 162 F C 0.874 176.611 175.800 -0.106 0.000 1.176 162 F CA -1.954 55.885 58.000 -0.268 0.000 1.142 162 F CB 0.535 39.318 39.000 -0.361 0.000 1.275 162 F HN 0.101 nan 8.300 nan 0.000 0.544 163 L N 2.318 123.651 121.223 0.183 0.000 2.499 163 L HA 0.236 4.576 4.340 -0.000 0.000 0.273 163 L C -0.374 176.602 176.870 0.177 0.000 1.195 163 L CA 0.187 55.100 54.840 0.123 0.000 0.882 163 L CB 0.154 42.287 42.059 0.122 0.000 1.133 163 L HN 0.695 nan 8.230 nan 0.000 0.483 164 R N 4.173 124.718 120.500 0.075 0.000 2.480 164 R HA 0.444 4.784 4.340 -0.000 0.000 0.306 164 R C -1.316 175.035 176.300 0.085 0.000 0.958 164 R CA -0.771 55.382 56.100 0.088 0.000 0.861 164 R CB 1.604 31.904 30.300 0.001 0.000 1.171 164 R HN 0.748 nan 8.270 nan 0.000 0.445 165 D N 0.233 120.704 120.400 0.117 0.000 3.009 165 D HA -0.040 4.600 4.640 -0.000 0.000 0.318 165 D C 0.560 176.902 176.300 0.069 0.000 1.273 165 D CA -0.691 53.371 54.000 0.104 0.000 1.001 165 D CB 0.119 41.011 40.800 0.154 0.000 1.411 165 D HN 0.380 nan 8.370 nan 0.000 0.577 166 E N -0.501 119.700 120.200 0.002 0.000 2.478 166 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 166 E C 0.409 176.815 176.600 -0.323 0.000 1.046 166 E CA 0.820 57.118 56.400 -0.170 0.000 0.870 166 E CB -0.480 29.069 29.700 -0.253 0.000 0.818 166 E HN 0.574 nan 8.360 nan 0.000 0.527 167 Y N 1.233 121.557 120.300 0.040 0.000 2.457 167 Y HA 0.192 4.742 4.550 -0.000 0.000 0.263 167 Y C 0.577 176.508 175.900 0.051 0.000 1.164 167 Y CA 0.175 58.299 58.100 0.040 0.000 1.274 167 Y CB 0.746 39.229 38.460 0.038 0.000 1.097 167 Y HN -0.147 nan 8.280 nan 0.000 0.523 168 T N 0.076 114.727 114.554 0.162 0.000 2.767 168 T HA 0.222 4.572 4.350 -0.000 0.000 0.288 168 T C 1.077 175.847 174.700 0.116 0.000 0.963 168 T CA -0.039 62.160 62.100 0.165 0.000 1.019 168 T CB 1.265 70.257 68.868 0.208 0.000 0.923 168 T HN 0.343 nan 8.240 nan 0.000 0.468 169 T N 0.292 114.910 114.554 0.108 0.000 2.975 169 T HA 0.222 4.572 4.350 -0.000 0.000 0.261 169 T C 0.548 175.306 174.700 0.096 0.000 0.984 169 T CA -0.461 61.685 62.100 0.076 0.000 0.911 169 T CB -0.065 68.824 68.868 0.036 0.000 1.127 169 T HN 0.304 nan 8.240 nan 0.000 0.514 170 L N 3.097 124.403 121.223 0.138 0.000 2.513 170 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 170 L C 0.026 177.067 176.870 0.285 0.000 1.187 170 L CA 0.085 55.021 54.840 0.160 0.000 0.895 170 L CB 0.142 42.263 42.059 0.104 0.000 1.147 170 L HN 0.094 nan 8.230 nan 0.000 0.483 171 K N 4.607 125.131 120.400 0.206 0.000 2.218 171 K HA 0.216 4.536 4.320 -0.000 0.000 0.276 171 K C -0.201 176.566 176.600 0.279 0.000 1.022 171 K CA -0.532 55.878 56.287 0.205 0.000 0.946 171 K CB 0.666 33.254 32.500 0.145 0.000 1.000 171 K HN 0.616 nan 8.250 nan 0.000 0.468 172 E N 0.923 121.230 120.200 0.179 0.000 2.415 172 E HA -0.004 4.346 4.350 -0.000 0.000 0.262 172 E C -0.207 176.412 176.600 0.032 0.000 1.038 172 E CA 0.445 56.872 56.400 0.046 0.000 0.921 172 E CB 0.965 30.554 29.700 -0.185 0.000 0.950 172 E HN 0.338 nan 8.360 nan 0.000 0.438 173 T N 1.563 116.045 114.554 -0.119 0.000 2.916 173 T HA 0.278 4.628 4.350 -0.000 0.000 0.305 173 T C -0.809 173.821 174.700 -0.117 0.000 1.119 173 T CA -0.652 61.477 62.100 0.048 0.000 1.008 173 T CB 0.659 69.650 68.868 0.206 0.000 1.129 173 T HN 0.562 nan 8.240 nan 0.000 0.480 174 W N 1.871 123.299 121.300 0.213 0.000 3.005 174 W HA 0.306 4.966 4.660 -0.000 0.000 0.374 174 W C -0.004 176.616 176.519 0.168 0.000 1.076 174 W CA -0.319 57.150 57.345 0.208 0.000 1.794 174 W CB 0.659 30.158 29.460 0.065 0.000 1.113 174 W HN 0.579 nan 8.180 nan 0.000 0.584 175 D N 0.968 121.550 120.400 0.304 0.000 2.419 175 D HA 0.147 4.787 4.640 -0.000 0.000 0.219 175 D C -0.598 175.820 176.300 0.197 0.000 1.349 175 D CA -0.009 54.123 54.000 0.219 0.000 0.964 175 D CB 0.957 41.883 40.800 0.209 0.000 1.463 175 D HN 0.046 nan 8.370 nan 0.000 0.573 176 R N 2.121 122.708 120.500 0.146 0.000 2.855 176 R HA 0.692 5.032 4.340 -0.000 0.000 0.266 176 R C -0.629 175.693 176.300 0.037 0.000 1.034 176 R CA -0.952 55.231 56.100 0.138 0.000 0.944 176 R CB 1.050 31.452 30.300 0.171 0.000 1.219 176 R HN 0.143 nan 8.270 nan 0.000 0.474 177 I N 1.508 122.063 120.570 -0.025 0.000 2.519 177 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 177 I C -0.564 175.521 176.117 -0.053 0.000 1.047 177 I CA -0.796 60.418 61.300 -0.144 0.000 1.381 177 I CB 1.312 39.098 38.000 -0.358 0.000 1.417 177 I HN 0.398 nan 8.210 nan 0.000 0.540 178 L N 6.378 127.567 121.223 -0.057 0.000 2.376 178 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 178 L C -0.638 176.299 176.870 0.111 0.000 0.987 178 L CA 0.251 55.109 54.840 0.029 0.000 0.828 178 L CB 1.641 43.702 42.059 0.004 0.000 1.249 178 L HN 0.552 nan 8.230 nan 0.000 0.409 179 S N 3.054 118.804 115.700 0.084 0.000 2.541 179 S HA 0.885 5.355 4.470 -0.000 0.000 0.280 179 S C -0.937 173.679 174.600 0.028 0.000 1.112 179 S CA -0.169 58.068 58.200 0.060 0.000 0.925 179 S CB 1.525 64.753 63.200 0.046 0.000 1.067 179 S HN 0.915 nan 8.310 nan 0.000 0.479 180 T N 1.872 116.396 114.554 -0.050 0.000 2.802 180 T HA 0.476 4.826 4.350 -0.000 0.000 0.311 180 T C -2.431 172.209 174.700 -0.100 0.000 1.405 180 T CA -0.613 61.448 62.100 -0.066 0.000 1.016 180 T CB 1.431 70.271 68.868 -0.048 0.000 1.352 180 T HN 0.577 nan 8.240 nan 0.000 0.498 181 D N 2.068 122.429 120.400 -0.064 0.000 2.381 181 D HA 0.457 5.097 4.640 -0.000 0.000 0.235 181 D C -0.292 175.989 176.300 -0.031 0.000 1.068 181 D CA -0.139 53.828 54.000 -0.054 0.000 0.832 181 D CB 1.837 42.617 40.800 -0.033 0.000 1.101 181 D HN 0.304 nan 8.370 nan 0.000 0.515 182 V N 2.646 122.541 119.914 -0.030 0.000 2.461 182 V HA 0.136 4.256 4.120 -0.000 0.000 0.275 182 V C 0.295 176.411 176.094 0.037 0.000 1.047 182 V CA -0.216 62.103 62.300 0.032 0.000 0.955 182 V CB 1.438 33.287 31.823 0.042 0.000 0.988 182 V HN 0.433 nan 8.190 nan 0.000 0.471 183 D N 4.097 124.524 120.400 0.045 0.000 2.440 183 D HA 0.633 5.273 4.640 -0.000 0.000 0.239 183 D C -0.557 175.692 176.300 -0.084 0.000 1.084 183 D CA -0.152 53.844 54.000 -0.007 0.000 0.843 183 D CB 1.852 42.645 40.800 -0.011 0.000 1.097 183 D HN 0.680 nan 8.370 nan 0.000 0.531 184 A N 2.938 125.664 122.820 -0.156 0.000 2.356 184 A HA 0.698 5.018 4.320 -0.000 0.000 0.310 184 A C -0.497 176.974 177.584 -0.189 0.000 1.075 184 A CA -0.563 51.224 52.037 -0.417 0.000 0.746 184 A CB 1.595 20.292 19.000 -0.505 0.000 1.221 184 A HN 0.384 nan 8.150 nan 0.000 0.443 185 T N 2.296 116.725 114.554 -0.209 0.000 2.848 185 T HA 0.599 4.949 4.350 -0.000 0.000 0.285 185 T C -1.059 173.602 174.700 -0.065 0.000 0.995 185 T CA -0.070 61.880 62.100 -0.250 0.000 0.970 185 T CB 0.623 69.365 68.868 -0.208 0.000 0.976 185 T HN 0.732 nan 8.240 nan 0.000 0.441 186 W N 2.234 123.440 121.300 -0.157 0.000 2.532 186 W HA 0.742 5.402 4.660 0.000 0.000 0.321 186 W C -0.399 175.967 176.519 -0.256 0.000 1.037 186 W CA -1.191 56.007 57.345 -0.246 0.000 1.220 186 W CB 0.733 29.991 29.460 -0.337 0.000 1.361 186 W HN 0.508 nan 8.180 nan 0.000 0.468 187 Q N 3.025 122.756 119.800 -0.115 0.000 2.314 187 Q HA 0.349 4.689 4.340 -0.000 0.000 0.259 187 Q C -1.021 174.908 176.000 -0.118 0.000 0.951 187 Q CA -0.465 55.285 55.803 -0.088 0.000 0.909 187 Q CB 0.980 29.694 28.738 -0.040 0.000 1.236 187 Q HN 0.624 nan 8.270 nan 0.000 0.444 188 W N 3.111 124.441 121.300 0.050 0.000 2.215 188 W HA 0.260 4.920 4.660 0.000 0.000 0.342 188 W C 0.443 176.843 176.519 -0.197 0.000 1.237 188 W CA -0.377 56.965 57.345 -0.004 0.000 1.283 188 W CB 0.530 30.053 29.460 0.105 0.000 1.131 188 W HN 0.484 nan 8.180 nan 0.000 0.606 189 K N 2.963 123.343 120.400 -0.034 0.000 2.518 189 K HA -0.155 4.165 4.320 -0.000 0.000 0.276 189 K C 0.559 176.882 176.600 -0.462 0.000 0.974 189 K CA -0.228 55.944 56.287 -0.192 0.000 0.986 189 K CB 0.279 32.683 32.500 -0.159 0.000 0.901 189 K HN 0.584 nan 8.250 nan 0.000 0.497 190 N N 3.040 121.581 118.700 -0.266 0.000 2.412 190 N HA -0.054 4.686 4.740 -0.000 0.000 0.254 190 N C -1.177 174.159 175.510 -0.291 0.000 1.232 190 N CA 0.281 53.200 53.050 -0.219 0.000 0.880 190 N CB 0.224 38.672 38.487 -0.066 0.000 1.076 190 N HN 0.228 nan 8.380 nan 0.000 0.458 191 F N 0.705 120.714 119.950 0.098 0.000 2.450 191 F HA 0.188 4.715 4.527 0.000 0.000 0.332 191 F C 1.774 177.613 175.800 0.065 0.000 1.093 191 F CA -0.863 57.194 58.000 0.095 0.000 1.003 191 F CB 1.677 40.737 39.000 0.101 0.000 1.151 191 F HN 0.537 nan 8.300 nan 0.000 0.474 192 S N 0.224 116.082 115.700 0.262 0.000 2.453 192 S HA 0.441 4.911 4.470 -0.000 0.000 0.231 192 S C 0.761 175.429 174.600 0.113 0.000 1.005 192 S CA 0.547 58.834 58.200 0.145 0.000 0.949 192 S CB -0.358 62.908 63.200 0.111 0.000 0.774 192 S HN 1.059 nan 8.310 nan 0.000 0.510 193 G N -0.016 108.859 108.800 0.125 0.000 2.321 193 G HA2 0.384 4.344 3.960 -0.000 0.000 0.296 193 G HA3 0.384 4.344 3.960 -0.000 0.000 0.296 193 G C -0.298 174.621 174.900 0.030 0.000 1.287 193 G CA -0.267 44.872 45.100 0.064 0.000 0.846 193 G HN 0.127 nan 8.290 nan 0.000 0.508 194 L N 0.471 121.690 121.223 -0.007 0.000 2.083 194 L HA 0.028 4.368 4.340 -0.000 0.000 0.209 194 L C 2.910 179.747 176.870 -0.056 0.000 1.083 194 L CA 2.958 57.773 54.840 -0.042 0.000 0.752 194 L CB -0.629 41.404 42.059 -0.044 0.000 0.899 194 L HN 0.787 nan 8.230 nan 0.000 0.433 195 Q N -0.740 119.037 119.800 -0.038 0.000 2.096 195 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 195 Q C 2.199 178.155 176.000 -0.074 0.000 0.982 195 Q CA 2.188 57.961 55.803 -0.050 0.000 0.850 195 Q CB -0.150 28.569 28.738 -0.031 0.000 0.901 195 Q HN 0.660 nan 8.270 nan 0.000 0.422 196 E N -0.812 119.365 120.200 -0.040 0.000 2.106 196 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 196 E C 1.963 178.447 176.600 -0.193 0.000 0.984 196 E CA 1.159 57.536 56.400 -0.037 0.000 0.806 196 E CB 0.186 29.976 29.700 0.150 0.000 0.750 196 E HN 0.265 nan 8.360 nan 0.000 0.458 197 V N 1.120 120.867 119.914 -0.277 0.000 2.343 197 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 197 V C 2.382 178.361 176.094 -0.191 0.000 1.051 197 V CA 1.926 63.973 62.300 -0.421 0.000 1.036 197 V CB -0.508 31.134 31.823 -0.302 0.000 0.654 197 V HN 0.249 nan 8.190 nan 0.000 0.451 198 R N 0.689 121.104 120.500 -0.143 0.000 2.120 198 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 198 R C 2.569 178.776 176.300 -0.154 0.000 1.123 198 R CA 1.635 57.672 56.100 -0.105 0.000 0.975 198 R CB -0.512 29.736 30.300 -0.087 0.000 0.866 198 R HN 0.697 nan 8.270 nan 0.000 0.446 199 S N -0.016 115.540 115.700 -0.240 0.000 2.447 199 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 199 S C 1.237 175.555 174.600 -0.470 0.000 1.006 199 S CA 0.863 58.854 58.200 -0.349 0.000 0.957 199 S CB -0.111 62.837 63.200 -0.421 0.000 0.773 199 S HN 0.389 nan 8.310 nan 0.000 0.507 200 H N 0.080 118.993 119.070 -0.261 0.000 2.542 200 H HA 0.402 4.958 4.556 -0.000 0.000 0.283 200 H C 1.781 176.748 175.328 -0.601 0.000 1.059 200 H CA 0.052 55.852 56.048 -0.413 0.000 1.162 200 H CB 0.146 29.582 29.762 -0.543 0.000 1.539 200 H HN 0.235 nan 8.280 nan 0.000 0.543 201 V N 2.130 121.912 119.914 -0.219 0.000 2.277 201 V HA -0.252 3.868 4.120 -0.000 0.000 0.253 201 V C -0.403 175.634 176.094 -0.095 0.000 1.067 201 V CA 2.300 64.567 62.300 -0.056 0.000 1.047 201 V CB -1.133 30.709 31.823 0.032 0.000 0.649 201 V HN 0.362 nan 8.190 nan 0.000 0.447 202 P HA -0.124 nan 4.420 nan 0.000 0.220 202 P C 1.458 178.731 177.300 -0.046 0.000 1.148 202 P CA 1.253 64.331 63.100 -0.036 0.000 0.803 202 P CB -0.089 31.596 31.700 -0.025 0.000 0.782 203 K N -1.793 118.493 120.400 -0.191 0.000 2.288 203 K HA -0.057 4.263 4.320 -0.000 0.000 0.201 203 K C 1.681 178.291 176.600 0.017 0.000 1.048 203 K CA 1.001 57.220 56.287 -0.113 0.000 0.956 203 K CB -0.452 31.948 32.500 -0.167 0.000 0.746 203 K HN 0.130 nan 8.250 nan 0.000 0.461 204 F N 2.096 122.120 119.950 0.125 0.000 2.060 204 F HA -0.170 4.357 4.527 -0.000 0.000 0.295 204 F C 2.039 178.050 175.800 0.351 0.000 1.120 204 F CA 1.230 59.367 58.000 0.228 0.000 1.205 204 F CB -0.710 38.310 39.000 0.033 0.000 0.986 204 F HN -0.014 nan 8.300 nan 0.000 0.470 205 D N 0.050 120.698 120.400 0.414 0.000 2.144 205 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 205 D C 2.327 178.875 176.300 0.413 0.000 0.984 205 D CA 1.423 55.651 54.000 0.380 0.000 0.834 205 D CB -0.649 40.295 40.800 0.240 0.000 0.955 205 D HN 0.216 nan 8.370 nan 0.000 0.465 206 A N 0.160 123.150 122.820 0.282 0.000 1.933 206 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 206 A C 2.332 180.019 177.584 0.171 0.000 1.175 206 A CA 1.904 54.061 52.037 0.200 0.000 0.628 206 A CB -0.727 18.348 19.000 0.124 0.000 0.814 206 A HN 0.209 nan 8.150 nan 0.000 0.444 207 T N -1.875 112.828 114.554 0.249 0.000 2.857 207 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 207 T C 1.449 176.099 174.700 -0.083 0.000 1.048 207 T CA 1.216 63.364 62.100 0.079 0.000 1.139 207 T CB -0.296 68.720 68.868 0.247 0.000 0.874 207 T HN 0.769 nan 8.240 nan 0.000 0.455 208 W N 2.361 123.735 121.300 0.122 0.000 2.355 208 W HA -0.064 4.596 4.660 0.000 0.000 0.309 208 W C 2.466 178.980 176.519 -0.008 0.000 1.206 208 W CA 1.187 58.626 57.345 0.157 0.000 1.284 208 W CB -0.529 29.176 29.460 0.408 0.000 1.145 208 W HN 0.208 nan 8.180 nan 0.000 0.502 209 A N -0.168 122.652 122.820 -0.001 0.000 1.902 209 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 209 A C 1.916 179.297 177.584 -0.338 0.000 1.181 209 A CA 2.401 54.252 52.037 -0.310 0.000 0.623 209 A CB -1.366 17.663 19.000 0.049 0.000 0.818 209 A HN 0.334 nan 8.150 nan 0.000 0.443 210 T N 0.122 114.531 114.554 -0.243 0.000 2.777 210 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 210 T C 2.248 176.745 174.700 -0.339 0.000 1.040 210 T CA 1.468 63.422 62.100 -0.244 0.000 1.141 210 T CB -0.426 68.321 68.868 -0.202 0.000 0.868 210 T HN 0.592 nan 8.240 nan 0.000 0.444 211 A N 1.644 124.152 122.820 -0.519 0.000 1.883 211 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 211 A C 2.296 179.652 177.584 -0.381 0.000 1.186 211 A CA 1.849 53.544 52.037 -0.570 0.000 0.624 211 A CB -0.590 17.729 19.000 -1.135 0.000 0.822 211 A HN 0.399 nan 8.150 nan 0.000 0.444 212 R N -0.399 119.802 120.500 -0.497 0.000 2.073 212 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 212 R C 2.322 178.471 176.300 -0.252 0.000 1.134 212 R CA 1.764 57.623 56.100 -0.402 0.000 0.952 212 R CB -0.301 29.589 30.300 -0.684 0.000 0.850 212 R HN 0.758 nan 8.270 nan 0.000 0.433 213 E N -0.157 119.890 120.200 -0.255 0.000 2.077 213 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 213 E C 1.824 178.362 176.600 -0.105 0.000 0.989 213 E CA 1.555 57.863 56.400 -0.154 0.000 0.800 213 E CB 0.069 29.685 29.700 -0.141 0.000 0.746 213 E HN 0.212 nan 8.360 nan 0.000 0.452 214 V N 0.931 120.775 119.914 -0.117 0.000 2.343 214 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 214 V C 2.403 178.475 176.094 -0.037 0.000 1.051 214 V CA 2.144 64.398 62.300 -0.078 0.000 1.036 214 V CB -0.674 31.092 31.823 -0.095 0.000 0.654 214 V HN 0.399 nan 8.190 nan 0.000 0.451 215 T N 0.371 114.911 114.554 -0.024 0.000 2.708 215 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 215 T C 1.864 176.587 174.700 0.039 0.000 1.037 215 T CA 1.637 63.758 62.100 0.036 0.000 1.146 215 T CB -0.270 68.643 68.868 0.074 0.000 0.865 215 T HN 0.293 nan 8.240 nan 0.000 0.435 216 L N 0.543 121.768 121.223 0.003 0.000 2.027 216 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 216 L C 2.709 179.626 176.870 0.078 0.000 1.074 216 L CA 1.342 56.202 54.840 0.033 0.000 0.745 216 L CB -0.449 41.602 42.059 -0.013 0.000 0.898 216 L HN 0.204 nan 8.230 nan 0.000 0.433 217 K N -0.264 120.152 120.400 0.027 0.000 2.057 217 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 217 K C 1.987 178.602 176.600 0.025 0.000 1.049 217 K CA 1.852 58.151 56.287 0.020 0.000 0.931 217 K CB -0.027 32.467 32.500 -0.010 0.000 0.714 217 K HN 0.188 nan 8.250 nan 0.000 0.440 218 T N 0.710 115.278 114.554 0.023 0.000 2.777 218 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 218 T C 1.366 176.079 174.700 0.022 0.000 1.040 218 T CA 1.308 63.411 62.100 0.005 0.000 1.141 218 T CB -0.346 68.509 68.868 -0.021 0.000 0.868 218 T HN 0.290 nan 8.240 nan 0.000 0.444 219 F N 2.204 122.118 119.950 -0.060 0.000 2.102 219 F HA 0.026 4.553 4.527 0.000 0.000 0.298 219 F C 2.441 178.216 175.800 -0.042 0.000 1.105 219 F CA 1.051 59.018 58.000 -0.055 0.000 1.239 219 F CB -0.610 38.360 39.000 -0.050 0.000 0.991 219 F HN 0.134 nan 8.300 nan 0.000 0.474 220 A N -0.164 122.698 122.820 0.071 0.000 1.898 220 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 220 A C 2.083 179.612 177.584 -0.091 0.000 1.181 220 A CA 1.883 53.911 52.037 -0.016 0.000 0.620 220 A CB -0.707 18.334 19.000 0.069 0.000 0.819 220 A HN 0.571 nan 8.150 nan 0.000 0.442 221 E N -0.602 119.561 120.200 -0.062 0.000 2.340 221 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 221 E C -0.268 176.289 176.600 -0.070 0.000 0.996 221 E CA -0.058 56.309 56.400 -0.055 0.000 0.869 221 E CB 0.083 29.766 29.700 -0.029 0.000 0.835 221 E HN 0.517 nan 8.360 nan 0.000 0.493 222 D N 1.368 121.710 120.400 -0.098 0.000 2.390 222 D HA -0.031 4.609 4.640 -0.000 0.000 0.249 222 D C -0.301 175.940 176.300 -0.099 0.000 1.144 222 D CA -0.011 53.937 54.000 -0.086 0.000 0.880 222 D CB 0.470 41.217 40.800 -0.088 0.000 1.182 222 D HN -0.157 nan 8.370 nan 0.000 0.451 223 N N 2.810 121.481 118.700 -0.048 0.000 2.663 223 N HA -0.009 4.731 4.740 -0.000 0.000 0.250 223 N C -0.944 174.554 175.510 -0.019 0.000 1.129 223 N CA -0.096 52.940 53.050 -0.024 0.000 0.995 223 N CB 0.055 38.556 38.487 0.024 0.000 1.324 223 N HN 0.219 nan 8.380 nan 0.000 0.512 224 S N 2.251 117.915 115.700 -0.060 0.000 2.525 224 S HA 0.234 4.704 4.470 -0.000 0.000 0.285 224 S C 1.279 175.865 174.600 -0.024 0.000 1.283 224 S CA -0.113 58.052 58.200 -0.058 0.000 1.072 224 S CB 0.521 63.657 63.200 -0.106 0.000 0.867 224 S HN 0.558 nan 8.310 nan 0.000 0.492 225 A N 4.085 126.882 122.820 -0.038 0.000 2.081 225 A HA 0.405 4.725 4.320 -0.000 0.000 0.214 225 A C 0.821 178.400 177.584 -0.008 0.000 1.158 225 A CA 0.701 52.687 52.037 -0.085 0.000 0.724 225 A CB -0.352 18.566 19.000 -0.137 0.000 0.826 225 A HN 1.530 nan 8.150 nan 0.000 0.463 226 S N -3.899 111.814 115.700 0.022 0.000 2.645 226 S HA 0.265 4.735 4.470 -0.000 0.000 0.268 226 S C 0.327 174.902 174.600 -0.042 0.000 1.110 226 S CA 0.006 58.238 58.200 0.053 0.000 0.823 226 S CB 0.498 63.783 63.200 0.143 0.000 1.091 226 S HN 0.271 nan 8.310 nan 0.000 0.466 227 V N 1.556 121.409 119.914 -0.102 0.000 2.427 227 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 227 V C 2.728 178.797 176.094 -0.043 0.000 1.051 227 V CA 2.453 64.711 62.300 -0.070 0.000 1.048 227 V CB -1.265 30.503 31.823 -0.091 0.000 0.666 227 V HN 0.868 nan 8.190 nan 0.000 0.456 228 Q N 0.510 120.289 119.800 -0.035 0.000 2.062 228 Q HA -0.225 4.115 4.340 -0.000 0.000 0.209 228 Q C 2.348 178.353 176.000 0.008 0.000 0.996 228 Q CA 2.451 58.250 55.803 -0.007 0.000 0.859 228 Q CB -0.742 27.995 28.738 -0.002 0.000 0.920 228 Q HN 0.659 nan 8.270 nan 0.000 0.415 229 A N -0.457 122.360 122.820 -0.005 0.000 1.930 229 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 229 A C 2.255 179.852 177.584 0.022 0.000 1.175 229 A CA 1.833 53.872 52.037 0.003 0.000 0.627 229 A CB -0.833 18.151 19.000 -0.026 0.000 0.815 229 A HN 0.391 nan 8.150 nan 0.000 0.443 230 T N 0.824 115.368 114.554 -0.017 0.000 2.777 230 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 230 T C 2.011 176.658 174.700 -0.088 0.000 1.040 230 T CA 1.783 63.858 62.100 -0.042 0.000 1.141 230 T CB -0.399 68.438 68.868 -0.051 0.000 0.868 230 T HN 0.727 nan 8.240 nan 0.000 0.444 231 M N -0.207 119.324 119.600 -0.116 0.000 2.229 231 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 231 M C 2.228 178.386 176.300 -0.236 0.000 1.063 231 M CA 1.629 56.751 55.300 -0.296 0.000 1.114 231 M CB -0.825 31.628 32.600 -0.246 0.000 1.387 231 M HN 0.195 nan 8.290 nan 0.000 0.420 232 Y N 1.858 122.069 120.300 -0.148 0.000 2.200 232 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 232 Y C 2.109 177.958 175.900 -0.085 0.000 1.137 232 Y CA 1.869 59.917 58.100 -0.086 0.000 1.163 232 Y CB -0.175 38.255 38.460 -0.051 0.000 0.988 232 Y HN 0.223 nan 8.280 nan 0.000 0.518 233 K N -0.384 119.999 120.400 -0.028 0.000 2.103 233 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 233 K C 2.070 178.572 176.600 -0.164 0.000 1.048 233 K CA 2.019 58.258 56.287 -0.080 0.000 0.930 233 K CB -0.243 32.245 32.500 -0.020 0.000 0.716 233 K HN 0.409 nan 8.250 nan 0.000 0.444 234 M N 0.222 119.698 119.600 -0.208 0.000 2.086 234 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 234 M C 2.460 178.694 176.300 -0.110 0.000 1.067 234 M CA 1.707 56.894 55.300 -0.189 0.000 1.116 234 M CB -0.366 32.003 32.600 -0.385 0.000 1.348 234 M HN 0.204 nan 8.290 nan 0.000 0.407 235 A N -0.088 122.649 122.820 -0.139 0.000 1.902 235 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 235 A C 1.990 179.464 177.584 -0.183 0.000 1.181 235 A CA 1.711 53.731 52.037 -0.028 0.000 0.623 235 A CB -0.736 18.236 19.000 -0.047 0.000 0.818 235 A HN 0.511 nan 8.150 nan 0.000 0.443 236 E N -0.517 119.474 120.200 -0.348 0.000 2.058 236 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 236 E C 2.324 178.824 176.600 -0.167 0.000 0.997 236 E CA 1.597 57.814 56.400 -0.306 0.000 0.801 236 E CB -0.146 29.356 29.700 -0.329 0.000 0.746 236 E HN 0.759 nan 8.360 nan 0.000 0.450 237 Q N 0.035 119.750 119.800 -0.141 0.000 2.079 237 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 237 Q C 2.276 178.208 176.000 -0.113 0.000 0.974 237 Q CA 1.060 56.800 55.803 -0.105 0.000 0.840 237 Q CB -0.044 28.640 28.738 -0.090 0.000 0.898 237 Q HN 0.344 nan 8.270 nan 0.000 0.430 238 I N 0.509 121.006 120.570 -0.121 0.000 2.286 238 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 238 I C 2.077 178.097 176.117 -0.161 0.000 1.115 238 I CA 1.018 62.220 61.300 -0.164 0.000 1.392 238 I CB -0.181 37.708 38.000 -0.184 0.000 1.065 238 I HN 0.203 nan 8.210 nan 0.000 0.418 239 L N 0.444 121.588 121.223 -0.131 0.000 2.131 239 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 239 L C 2.718 179.530 176.870 -0.096 0.000 1.092 239 L CA 1.146 55.916 54.840 -0.116 0.000 0.759 239 L CB -0.551 41.449 42.059 -0.098 0.000 0.903 239 L HN 0.241 nan 8.230 nan 0.000 0.435 240 A N -0.343 122.423 122.820 -0.089 0.000 2.066 240 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 240 A C 2.245 179.790 177.584 -0.065 0.000 1.157 240 A CA 0.937 52.934 52.037 -0.066 0.000 0.670 240 A CB -0.248 18.716 19.000 -0.059 0.000 0.804 240 A HN 0.335 nan 8.150 nan 0.000 0.453 241 R N -1.650 118.799 120.500 -0.085 0.000 2.312 241 R HA 0.106 4.446 4.340 -0.000 0.000 0.205 241 R C 0.036 176.291 176.300 -0.076 0.000 0.904 241 R CA 0.340 56.393 56.100 -0.079 0.000 1.052 241 R CB 0.307 30.550 30.300 -0.095 0.000 1.014 241 R HN 0.440 nan 8.270 nan 0.000 0.503 242 Q N 0.478 120.222 119.800 -0.094 0.000 2.483 242 Q HA 0.070 4.410 4.340 -0.000 0.000 0.245 242 Q C -0.095 175.861 176.000 -0.074 0.000 0.902 242 Q CA -0.188 55.567 55.803 -0.081 0.000 0.767 242 Q CB 1.753 30.405 28.738 -0.144 0.000 1.341 242 Q HN -0.108 nan 8.270 nan 0.000 0.453 243 Q N 3.540 123.326 119.800 -0.024 0.000 2.291 243 Q HA 0.013 4.353 4.340 -0.000 0.000 0.205 243 Q C 0.550 176.546 176.000 -0.007 0.000 0.970 243 Q CA 1.306 57.099 55.803 -0.016 0.000 0.876 243 Q CB 0.240 28.982 28.738 0.007 0.000 0.935 243 Q HN 0.732 nan 8.270 nan 0.000 0.455 244 L N 0.563 121.804 121.223 0.031 0.000 2.610 244 L HA 0.095 4.435 4.340 -0.000 0.000 0.232 244 L C 0.123 177.008 176.870 0.026 0.000 1.149 244 L CA 0.386 55.285 54.840 0.098 0.000 0.872 244 L CB -0.605 41.620 42.059 0.277 0.000 0.992 244 L HN 0.242 nan 8.230 nan 0.000 0.447 245 I N -0.030 120.442 120.570 -0.163 0.000 2.365 245 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 245 I C 1.545 177.583 176.117 -0.132 0.000 1.004 245 I CA 0.114 61.249 61.300 -0.274 0.000 1.311 245 I CB 1.293 39.089 38.000 -0.340 0.000 1.401 245 I HN 0.174 nan 8.210 nan 0.000 0.491 246 E N 2.962 123.101 120.200 -0.102 0.000 2.166 246 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 246 E C 0.143 176.713 176.600 -0.050 0.000 0.967 246 E CA 0.757 57.121 56.400 -0.060 0.000 0.840 246 E CB 0.501 30.175 29.700 -0.043 0.000 0.795 246 E HN 0.789 nan 8.360 nan 0.000 0.470 247 T N -1.959 112.563 114.554 -0.054 0.000 2.868 247 T HA 0.569 4.919 4.350 -0.000 0.000 0.306 247 T C -0.733 173.954 174.700 -0.022 0.000 1.224 247 T CA -0.881 61.201 62.100 -0.030 0.000 1.012 247 T CB 2.261 71.120 68.868 -0.015 0.000 1.221 247 T HN -0.167 nan 8.240 nan 0.000 0.499 248 V N 1.192 121.107 119.914 0.001 0.000 2.638 248 V HA 0.675 4.795 4.120 -0.000 0.000 0.306 248 V C -0.519 175.599 176.094 0.039 0.000 1.052 248 V CA -0.702 61.614 62.300 0.026 0.000 0.885 248 V CB 1.627 33.476 31.823 0.044 0.000 0.999 248 V HN 1.086 nan 8.190 nan 0.000 0.424 249 E N 2.983 123.175 120.200 -0.013 0.000 2.222 249 E HA 0.601 4.951 4.350 -0.000 0.000 0.267 249 E C -2.054 174.511 176.600 -0.058 0.000 0.884 249 E CA -0.546 55.861 56.400 0.012 0.000 0.764 249 E CB 1.880 31.569 29.700 -0.018 0.000 1.169 249 E HN 0.614 nan 8.360 nan 0.000 0.413 250 Y N 1.383 121.699 120.300 0.026 0.000 2.446 250 Y HA 0.419 4.969 4.550 0.000 0.000 0.345 250 Y C -0.282 175.626 175.900 0.013 0.000 0.984 250 Y CA -0.524 57.591 58.100 0.025 0.000 1.058 250 Y CB 2.501 40.975 38.460 0.024 0.000 1.220 250 Y HN 0.401 nan 8.280 nan 0.000 0.455 251 S N 4.611 120.409 115.700 0.163 0.000 2.733 251 S HA 0.696 5.166 4.470 -0.000 0.000 0.294 251 S C -1.786 172.867 174.600 0.089 0.000 1.149 251 S CA -0.538 57.717 58.200 0.091 0.000 1.034 251 S CB 0.096 63.317 63.200 0.034 0.000 1.015 251 S HN 0.612 nan 8.310 nan 0.000 0.486 252 L N 6.523 127.786 121.223 0.066 0.000 2.376 252 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 252 L C -2.336 174.529 176.870 -0.007 0.000 0.987 252 L CA -2.198 52.665 54.840 0.037 0.000 0.828 252 L CB 2.616 44.700 42.059 0.042 0.000 1.249 252 L HN 0.474 nan 8.230 nan 0.000 0.409 253 P HA 0.085 nan 4.420 nan 0.000 0.277 253 P C -1.150 176.092 177.300 -0.097 0.000 1.240 253 P CA -0.470 62.592 63.100 -0.063 0.000 0.798 253 P CB 1.047 32.708 31.700 -0.064 0.000 0.979 254 N N 1.954 120.551 118.700 -0.172 0.000 2.546 254 N HA 0.121 4.861 4.740 -0.000 0.000 0.238 254 N C -0.842 174.387 175.510 -0.468 0.000 0.984 254 N CA -0.344 52.553 53.050 -0.254 0.000 0.935 254 N CB 0.099 38.434 38.487 -0.255 0.000 1.122 254 N HN 0.139 nan 8.380 nan 0.000 0.510 255 K N 3.327 123.575 120.400 -0.254 0.000 2.273 255 K HA 0.180 4.500 4.320 -0.000 0.000 0.287 255 K C -0.266 176.263 176.600 -0.119 0.000 1.089 255 K CA -0.521 55.644 56.287 -0.205 0.000 0.909 255 K CB 0.506 32.988 32.500 -0.029 0.000 1.123 255 K HN 0.474 nan 8.250 nan 0.000 0.473 256 H N 2.181 121.254 119.070 0.005 0.000 2.652 256 H HA 0.064 4.620 4.556 -0.000 0.000 0.349 256 H C -0.631 174.674 175.328 -0.039 0.000 1.099 256 H CA 0.246 56.329 56.048 0.057 0.000 1.417 256 H CB 0.419 30.183 29.762 0.003 0.000 1.457 256 H HN 0.417 nan 8.280 nan 0.000 0.568 257 Y N 2.362 122.769 120.300 0.179 0.000 2.338 257 Y HA 0.165 4.715 4.550 -0.000 0.000 0.328 257 Y C -0.418 175.779 175.900 0.495 0.000 0.965 257 Y CA -0.658 57.546 58.100 0.174 0.000 1.208 257 Y CB 0.584 39.062 38.460 0.030 0.000 1.132 257 Y HN 0.389 nan 8.280 nan 0.000 0.469 258 F N 2.032 122.196 119.950 0.358 0.000 2.385 258 F HA 0.302 4.829 4.527 -0.000 0.000 0.336 258 F C 0.889 176.883 175.800 0.324 0.000 1.100 258 F CA -1.644 56.536 58.000 0.300 0.000 1.116 258 F CB 0.804 39.891 39.000 0.146 0.000 1.166 258 F HN 0.455 nan 8.300 nan 0.000 0.511 259 E N 2.430 122.828 120.200 0.330 0.000 2.408 259 E HA 0.234 4.584 4.350 -0.000 0.000 0.259 259 E C -0.660 175.939 176.600 -0.002 0.000 1.110 259 E CA 0.008 56.350 56.400 -0.096 0.000 0.929 259 E CB 0.975 30.619 29.700 -0.093 0.000 0.971 259 E HN 0.366 nan 8.360 nan 0.000 0.438 260 I N 2.072 122.589 120.570 -0.087 0.000 2.410 260 I HA 0.085 4.255 4.170 -0.000 0.000 0.286 260 I C -0.363 175.764 176.117 0.017 0.000 1.009 260 I CA -0.779 60.536 61.300 0.025 0.000 1.111 260 I CB 1.415 39.442 38.000 0.045 0.000 1.262 260 I HN 0.353 nan 8.210 nan 0.000 0.443 261 D N 7.291 127.738 120.400 0.079 0.000 2.339 261 D HA 0.191 4.831 4.640 -0.000 0.000 0.256 261 D C 0.270 176.672 176.300 0.170 0.000 1.214 261 D CA 0.262 54.319 54.000 0.096 0.000 0.877 261 D CB 1.111 41.985 40.800 0.124 0.000 1.111 261 D HN 0.471 nan 8.370 nan 0.000 0.478 262 L N 2.954 124.172 121.223 -0.007 0.000 2.857 262 L HA 0.032 4.372 4.340 -0.000 0.000 0.249 262 L C 2.072 178.672 176.870 -0.451 0.000 1.172 262 L CA -0.084 54.594 54.840 -0.271 0.000 0.980 262 L CB 0.100 42.019 42.059 -0.234 0.000 1.299 262 L HN 0.356 nan 8.230 nan 0.000 0.535 263 S N 0.171 115.774 115.700 -0.162 0.000 2.442 263 S HA -0.183 4.287 4.470 -0.000 0.000 0.236 263 S C 1.739 176.282 174.600 -0.095 0.000 1.007 263 S CA 0.544 58.681 58.200 -0.104 0.000 0.965 263 S CB -0.503 62.697 63.200 -0.000 0.000 0.773 263 S HN 0.701 nan 8.310 nan 0.000 0.504 264 W N 1.755 123.083 121.300 0.046 0.000 2.468 264 W HA 0.117 4.777 4.660 -0.000 0.000 0.262 264 W C 0.698 177.259 176.519 0.071 0.000 1.241 264 W CA 0.517 57.891 57.345 0.047 0.000 1.232 264 W CB -1.126 28.363 29.460 0.047 0.000 1.124 264 W HN 0.508 nan 8.180 nan 0.000 0.597 265 H N 1.875 120.464 119.070 -0.802 0.000 2.690 265 H HA 0.254 4.810 4.556 -0.000 0.000 0.280 265 H C 0.578 175.698 175.328 -0.347 0.000 1.138 265 H CA -0.513 55.130 56.048 -0.675 0.000 1.241 265 H CB -0.034 28.998 29.762 -1.216 0.000 1.394 265 H HN -0.009 nan 8.280 nan 0.000 0.489 266 K N 3.647 123.781 120.400 -0.444 0.000 3.069 266 K HA -0.221 4.099 4.320 -0.000 0.000 0.267 266 K C 0.894 177.384 176.600 -0.182 0.000 1.082 266 K CA 0.722 56.818 56.287 -0.319 0.000 0.782 266 K CB -1.564 30.692 32.500 -0.408 0.000 1.230 266 K HN 1.100 nan 8.250 nan 0.000 0.488 267 G N 0.066 108.778 108.800 -0.146 0.000 2.225 267 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 267 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 267 G C 0.069 174.913 174.900 -0.094 0.000 1.024 267 G CA 0.201 45.244 45.100 -0.095 0.000 0.784 267 G HN 0.211 nan 8.290 nan 0.000 0.507 268 L N 0.357 121.506 121.223 -0.124 0.000 2.540 268 L HA 0.262 4.602 4.340 -0.000 0.000 0.276 268 L C 0.561 177.381 176.870 -0.084 0.000 1.212 268 L CA 0.345 55.127 54.840 -0.096 0.000 0.893 268 L CB 0.693 42.685 42.059 -0.110 0.000 1.138 268 L HN 0.286 nan 8.230 nan 0.000 0.491 269 Q N 3.937 123.703 119.800 -0.056 0.000 2.368 269 Q HA 0.236 4.576 4.340 -0.000 0.000 0.256 269 Q C -0.158 175.815 176.000 -0.045 0.000 0.980 269 Q CA 0.033 55.810 55.803 -0.043 0.000 0.887 269 Q CB 0.919 29.640 28.738 -0.027 0.000 1.221 269 Q HN 0.525 nan 8.270 nan 0.000 0.458 270 N N 1.023 119.690 118.700 -0.056 0.000 2.307 270 N HA 0.026 4.766 4.740 -0.000 0.000 0.248 270 N C -1.154 174.290 175.510 -0.111 0.000 1.322 270 N CA 0.075 53.077 53.050 -0.081 0.000 0.861 270 N CB 0.865 39.296 38.487 -0.094 0.000 1.303 270 N HN 0.507 nan 8.380 nan 0.000 0.498 271 T N -4.275 110.242 114.554 -0.062 0.000 2.930 271 T HA 0.762 5.111 4.350 -0.000 0.000 0.290 271 T C 1.016 175.715 174.700 -0.001 0.000 1.052 271 T CA -0.106 61.964 62.100 -0.050 0.000 1.017 271 T CB 1.608 70.466 68.868 -0.018 0.000 1.137 271 T HN 0.192 nan 8.240 nan 0.000 0.511 272 G N 1.764 110.586 108.800 0.037 0.000 2.651 272 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.315 272 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.315 272 G C 0.807 175.758 174.900 0.084 0.000 1.258 272 G CA 0.926 46.073 45.100 0.078 0.000 1.002 272 G HN 1.001 nan 8.290 nan 0.000 0.551 273 K N 0.813 121.252 120.400 0.066 0.000 2.360 273 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 273 K C 2.067 178.701 176.600 0.056 0.000 1.046 273 K CA 1.599 57.925 56.287 0.064 0.000 0.945 273 K CB -0.229 32.296 32.500 0.042 0.000 0.750 273 K HN 0.485 nan 8.250 nan 0.000 0.464 274 N N -0.281 118.441 118.700 0.036 0.000 2.280 274 N HA 0.109 4.849 4.740 -0.000 0.000 0.192 274 N C -0.755 174.762 175.510 0.011 0.000 1.109 274 N CA -0.177 52.886 53.050 0.022 0.000 0.855 274 N CB 0.779 39.267 38.487 0.001 0.000 0.974 274 N HN 0.066 nan 8.380 nan 0.000 0.482 275 A N 0.833 123.661 122.820 0.013 0.000 2.491 275 A HA 0.097 4.417 4.320 -0.000 0.000 0.261 275 A C 0.670 178.296 177.584 0.070 0.000 1.101 275 A CA 0.281 52.268 52.037 -0.084 0.000 0.772 275 A CB 0.284 19.176 19.000 -0.179 0.000 1.043 275 A HN 0.332 nan 8.150 nan 0.000 0.501 276 E N 1.481 121.695 120.200 0.023 0.000 2.475 276 E HA 0.137 4.487 4.350 -0.000 0.000 0.205 276 E C -0.606 176.143 176.600 0.247 0.000 0.822 276 E CA 0.131 56.634 56.400 0.172 0.000 1.240 276 E CB 0.772 30.529 29.700 0.095 0.000 1.222 276 E HN 0.482 nan 8.360 nan 0.000 0.581 277 V N 2.333 122.291 119.914 0.073 0.000 2.398 277 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 277 V C -0.874 175.259 176.094 0.065 0.000 1.026 277 V CA -0.348 62.041 62.300 0.147 0.000 0.868 277 V CB 0.698 32.562 31.823 0.067 0.000 0.982 277 V HN 0.037 nan 8.190 nan 0.000 0.443 278 F N 1.878 121.913 119.950 0.141 0.000 2.593 278 F HA 0.795 5.322 4.527 -0.000 0.000 0.320 278 F C 0.332 176.224 175.800 0.154 0.000 1.060 278 F CA -0.911 57.199 58.000 0.184 0.000 0.940 278 F CB 1.962 41.121 39.000 0.266 0.000 1.268 278 F HN 0.468 nan 8.300 nan 0.000 0.475 279 A N 2.810 125.832 122.820 0.338 0.000 2.273 279 A HA 0.698 5.018 4.320 -0.000 0.000 0.320 279 A C -2.773 174.789 177.584 -0.037 0.000 1.358 279 A CA -1.746 50.373 52.037 0.138 0.000 0.910 279 A CB -0.124 18.948 19.000 0.120 0.000 1.159 279 A HN 0.340 nan 8.150 nan 0.000 0.526 280 P HA 0.137 nan 4.420 nan 0.000 0.268 280 P C -0.675 176.338 177.300 -0.478 0.000 1.204 280 P CA 0.173 62.841 63.100 -0.719 0.000 0.768 280 P CB 0.576 31.856 31.700 -0.700 0.000 0.842 281 Q N 1.647 121.123 119.800 -0.540 0.000 2.314 281 Q HA 0.233 4.573 4.340 -0.000 0.000 0.259 281 Q C 0.826 176.658 176.000 -0.281 0.000 0.951 281 Q CA -0.147 55.404 55.803 -0.421 0.000 0.909 281 Q CB 1.469 29.846 28.738 -0.601 0.000 1.236 281 Q HN 0.368 nan 8.270 nan 0.000 0.444 282 S N 1.901 117.485 115.700 -0.193 0.000 2.406 282 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 282 S C 0.188 174.730 174.600 -0.097 0.000 1.020 282 S CA 1.292 59.414 58.200 -0.130 0.000 0.965 282 S CB 0.112 63.257 63.200 -0.091 0.000 0.798 282 S HN 0.790 nan 8.310 nan 0.000 0.488 283 D N -0.952 119.396 120.400 -0.087 0.000 2.653 283 D HA 0.444 5.084 4.640 -0.000 0.000 0.258 283 D C -3.126 173.160 176.300 -0.024 0.000 1.252 283 D CA -1.492 52.483 54.000 -0.042 0.000 0.777 283 D CB 0.197 40.981 40.800 -0.027 0.000 1.339 283 D HN -0.127 nan 8.370 nan 0.000 0.422 284 P HA 0.287 nan 4.420 nan 0.000 0.277 284 P C -0.940 176.415 177.300 0.091 0.000 1.276 284 P CA -0.577 62.552 63.100 0.048 0.000 0.788 284 P CB 0.312 32.053 31.700 0.067 0.000 1.114 285 N N -2.130 116.606 118.700 0.060 0.000 2.277 285 N HA 0.345 5.085 4.740 -0.000 0.000 0.286 285 N C -0.280 175.243 175.510 0.022 0.000 1.140 285 N CA -0.749 52.299 53.050 -0.003 0.000 0.799 285 N CB 1.629 40.059 38.487 -0.095 0.000 1.596 285 N HN 0.465 nan 8.380 nan 0.000 0.473 286 G N -0.015 108.775 108.800 -0.017 0.000 2.544 286 G HA2 0.410 4.370 3.960 -0.000 0.000 0.242 286 G HA3 0.410 4.370 3.960 -0.000 0.000 0.242 286 G C -0.816 174.053 174.900 -0.050 0.000 1.247 286 G CA -0.260 44.836 45.100 -0.007 0.000 0.840 286 G HN 0.506 nan 8.290 nan 0.000 0.578 287 L N 2.212 123.416 121.223 -0.032 0.000 2.441 287 L HA 0.578 4.918 4.340 -0.000 0.000 0.270 287 L C -1.377 175.481 176.870 -0.020 0.000 0.973 287 L CA -0.878 53.946 54.840 -0.026 0.000 0.842 287 L CB 1.694 43.743 42.059 -0.016 0.000 1.239 287 L HN 0.291 nan 8.230 nan 0.000 0.406 288 I N 4.485 125.046 120.570 -0.015 0.000 2.465 288 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 288 I C -0.213 175.918 176.117 0.024 0.000 1.014 288 I CA -0.666 60.631 61.300 -0.006 0.000 1.093 288 I CB 1.735 39.720 38.000 -0.024 0.000 1.267 288 I HN 0.603 nan 8.210 nan 0.000 0.431 289 K N 4.648 125.067 120.400 0.032 0.000 2.395 289 K HA 0.878 5.198 4.320 -0.000 0.000 0.247 289 K C -1.075 175.567 176.600 0.069 0.000 0.973 289 K CA -0.599 55.722 56.287 0.056 0.000 0.828 289 K CB 2.932 35.454 32.500 0.038 0.000 1.272 289 K HN 0.849 nan 8.250 nan 0.000 0.439 290 C N -1.244 118.116 119.300 0.101 0.000 3.284 290 C HA 0.625 5.085 4.460 -0.000 0.000 0.338 290 C C -1.086 173.973 174.990 0.114 0.000 1.237 290 C CA -0.590 58.491 59.018 0.104 0.000 1.276 290 C CB 1.268 29.083 27.740 0.125 0.000 1.601 290 C HN 0.740 nan 8.230 nan 0.000 0.494 291 T N 2.464 117.073 114.554 0.092 0.000 2.812 291 T HA 0.664 5.014 4.350 -0.000 0.000 0.282 291 T C -0.554 174.196 174.700 0.084 0.000 0.990 291 T CA -0.343 61.803 62.100 0.075 0.000 0.960 291 T CB 1.499 70.393 68.868 0.043 0.000 0.948 291 T HN 0.849 nan 8.240 nan 0.000 0.438 292 V N 2.607 122.564 119.914 0.072 0.000 2.495 292 V HA 0.896 5.016 4.120 -0.000 0.000 0.298 292 V C 0.593 176.700 176.094 0.023 0.000 1.031 292 V CA -0.437 61.899 62.300 0.060 0.000 0.871 292 V CB 1.798 33.615 31.823 -0.010 0.000 0.988 292 V HN 1.044 nan 8.190 nan 0.000 0.432 293 G N 3.635 112.452 108.800 0.028 0.000 3.105 293 G HA2 0.650 4.610 3.960 -0.000 0.000 0.277 293 G HA3 0.650 4.610 3.960 -0.000 0.000 0.277 293 G C -1.039 173.866 174.900 0.008 0.000 1.375 293 G CA -1.040 44.065 45.100 0.008 0.000 0.962 293 G HN 0.549 nan 8.290 nan 0.000 0.541 294 R N 0.193 120.693 120.500 0.001 0.000 2.404 294 R HA 0.478 4.818 4.340 -0.000 0.000 0.291 294 R C 0.585 176.893 176.300 0.014 0.000 1.025 294 R CA -0.304 55.798 56.100 0.002 0.000 0.991 294 R CB 1.327 31.623 30.300 -0.007 0.000 1.053 294 R HN 0.610 nan 8.270 nan 0.000 0.479 295 S N 0.000 115.711 115.700 0.019 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.213 58.200 0.022 0.000 1.107 295 S CB 0.000 63.214 63.200 0.023 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517